# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_kgf-24_2__autored
_database_code_depnum_ccdc_archive 'CCDC 2236352'
loop_
_audit_author_name
_audit_author_address
'Ryohei Akiyoshi'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2023-01-16 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H4 Ag N S2'
_chemical_formula_sum            'C3 H4 Ag N S2'
_chemical_formula_weight         226.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S Ag'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0010 0.0005 '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 -1.0359 2.7891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0310 0.0413 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1792(3)
_cell_length_b                   6.38330(10)
_cell_length_c                   7.9535(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.230(3)
_cell_angle_gamma                90
_cell_volume                     550.15(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16892
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.7830
_cell_measurement_theta_min      2.1620
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    5.015
_exptl_absorpt_correction_T_max  0.02015
_exptl_absorpt_correction_T_min  0.01369
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.001
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13611
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        14.440
_diffrn_reflns_theta_max         15.049
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   0.50    4.00    --    0.00  45.00   0.00  360
  2  ω      0.00 180.00   0.50    4.00    --    0.00  45.00 -90.00  360
  3  ω      0.00 180.00   0.50    4.00    --    0.00  45.00-180.00  360
  4  ω      0.00 180.00   0.50    4.00    --    0.00  45.00-270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239808000
_diffrn_orient_matrix_UB_12      -0.0398056000
_diffrn_orient_matrix_UB_13      0.0170632000
_diffrn_orient_matrix_UB_21      0.0293817000
_diffrn_orient_matrix_UB_22      -0.0236293000
_diffrn_orient_matrix_UB_23      0.0379032000
_diffrn_orient_matrix_UB_31      -0.0057135000
_diffrn_orient_matrix_UB_32      0.0457985000
_diffrn_orient_matrix_UB_33      0.0343134000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4156
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13017
_reflns_number_total             13611
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         13611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²+3.0134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1451
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.954(5)
 0.046(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
;
_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
Ag1 Ag 0.47358(5) 0.31154(8) 0.58556(7) 0.0345(3) Uani 1 1 d . . . . .
S1 S 0.39470(17) 0.8539(3) 0.5808(2) 0.0315(4) Uani 1 1 d . . . . .
S2 S 0.14970(17) 0.7579(3) 0.6521(2) 0.0324(4) Uani 1 1 d . . . . .
N1 N 0.3013(5) 0.4660(9) 0.6046(7) 0.0300(12) Uani 1 1 d . . . . .
C1 C 0.2887(7) 0.6663(11) 0.6090(9) 0.0300(14) Uani 1 1 d . . . . .
C2 C 0.1162(7) 0.4953(12) 0.7164(9) 0.0338(14) Uani 1 1 d . . . . .
H2A H 0.141239 0.479482 0.844123 0.041 Uiso 1 1 calc R U . . .
H2B H 0.027044 0.463538 0.675558 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1922(7) 0.3525(12) 0.6293(10) 0.0363(16) Uani 1 1 d . . . . .
H3A H 0.218723 0.227098 0.702165 0.044 Uiso 1 1 calc R U . . .
H3B H 0.141213 0.305377 0.515500 0.044 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
Ag1 Ag1 2.8958(10) 3_666 ?
Ag1 S1 2.4481(18) 3_666 ?
Ag1 S1 2.7131(19) 2_646 ?
Ag1 N1 2.202(6) . ?
S1 C1 1.737(7) . ?
S2 C1 1.771(7) . ?
S2 C2 1.819(8) . ?
N1 C1 1.287(9) . ?
N1 C3 1.473(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.525(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 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
S1 Ag1 Ag1 104.62(5) 2_646 3_666 ?
S1 Ag1 Ag1 83.40(5) 3_666 3_666 ?
S1 Ag1 S1 108.52(7) 3_666 2_646 ?
N1 Ag1 Ag1 86.74(15) . 3_666 ?
N1 Ag1 S1 99.31(15) . 2_646 ?
N1 Ag1 S1 151.99(15) . 3_666 ?
Ag1 S1 Ag1 103.40(7) 3_666 2_656 ?
C1 S1 Ag1 91.6(2) . 2_656 ?
C1 S1 Ag1 107.0(2) . 3_666 ?
C1 S2 C2 90.1(3) . . ?
C1 N1 Ag1 123.3(5) . . ?
C1 N1 C3 112.7(6) . . ?
C3 N1 Ag1 123.8(4) . . ?
S1 C1 S2 117.1(4) . . ?
N1 C1 S1 126.8(6) . . ?
N1 C1 S2 116.1(5) . . ?
S2 C2 H2A 110.9 . . ?
S2 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
C3 C2 S2 104.3(5) . . ?
C3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
N1 C3 C2 109.8(6) . . ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?

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
Ag1 S1 C1 S2 97.9(4) 2_656 . . . ?
Ag1 S1 C1 S2 -157.6(3) 3_666 . . . ?
Ag1 S1 C1 N1 23.6(7) 3_666 . . . ?
Ag1 S1 C1 N1 -81.0(7) 2_656 . . . ?
Ag1 N1 C1 S1 6.6(9) . . . . ?
Ag1 N1 C1 S2 -172.3(3) . . . . ?
Ag1 N1 C3 C2 154.4(5) . . . . ?
S2 C2 C3 N1 27.4(7) . . . . ?
C1 S2 C2 C3 -21.8(5) . . . . ?
C1 N1 C3 C2 -20.4(8) . . . . ?
C2 S2 C1 S1 -166.5(5) . . . . ?
C2 S2 C1 N1 12.5(6) . . . . ?
C3 N1 C1 S1 -178.6(6) . . . . ?
C3 N1 C1 S2 2.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.230
_oxdiff_exptl_absorpt_empirical_full_min 0.511
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.954(5)
2 0.046(5)

####################################################################### 
# 
# 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_ag-tzdt_autored
_database_code_depnum_ccdc_archive 'CCDC 2236353'
loop_
_audit_author_name
_audit_author_address
'Ryohei Akiyoshi'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2023-01-16 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H4 Ag2 F3 N O2 S2'
_chemical_formula_sum            'C5 H4 Ag2 F3 N O2 S2'
_chemical_formula_weight         446.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S Ag F O'
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4028(3)
_cell_length_b                   10.0914(3)
_cell_length_c                   7.3468(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.801(2)
_cell_angle_gamma                90
_cell_volume                     919.08(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5027
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1490
_cell_measurement_theta_min      2.5860
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    4.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8228
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.106
_diffrn_reflns_theta_min         2.603
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   15.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   15.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0453443000
_diffrn_orient_matrix_UB_12      0.0338223000
_diffrn_orient_matrix_UB_13      0.0337378000
_diffrn_orient_matrix_UB_21      -0.0348726000
_diffrn_orient_matrix_UB_22      -0.0432356000
_diffrn_orient_matrix_UB_23      -0.0501164000
_diffrn_orient_matrix_UB_31      -0.0005351000
_diffrn_orient_matrix_UB_32      -0.0439373000
_diffrn_orient_matrix_UB_33      0.0753527000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2245
_reflns_number_total             2683
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.814
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.031
_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)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
;
_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
Ag2 Ag 0.37171(2) 0.57627(3) 0.67326(4) 0.01976(10) Uani 1 1 d . . . . .
Ag1 Ag 0.40110(3) 0.34491(3) 0.43421(4) 0.01980(10) Uani 1 1 d . . . . .
S2 S 0.33710(8) 0.70716(9) 0.01207(12) 0.01552(19) Uani 1 1 d . . . . .
S1 S 0.54079(8) 0.62859(10) 0.21392(13) 0.0166(2) Uani 1 1 d . . . . .
F3 F -0.0155(2) 0.3760(3) 0.5879(4) 0.0303(6) Uani 1 1 d . . . . .
F2 F 0.0550(2) 0.2142(2) 0.7350(4) 0.0312(6) Uani 1 1 d . . . . .
F1 F 0.0374(2) 0.4019(3) 0.8662(4) 0.0343(6) Uani 1 1 d . . . . .
O1 O 0.2294(2) 0.3049(3) 0.5715(4) 0.0254(7) Uani 1 1 d . . . . .
O2 O 0.1940(2) 0.5088(3) 0.6771(4) 0.0259(6) Uani 1 1 d . . . . .
N1 N 0.3459(3) 0.5093(3) 0.2404(4) 0.0162(6) Uani 1 1 d . . . . .
C5 C 0.0625(3) 0.3442(4) 0.7090(5) 0.0199(8) Uani 1 1 d . . . . .
C4 C 0.1740(3) 0.3893(4) 0.6465(5) 0.0183(7) Uani 1 1 d . . . . .
C2 C 0.2070(3) 0.6457(4) 0.0803(5) 0.0188(8) Uani 1 1 d . . . . .
H2A H 0.174045 0.706460 0.168521 0.023 Uiso 1 1 calc R U . . .
H2B H 0.157086 0.634885 -0.026414 0.023 Uiso 1 1 calc R U . . .
C1 C 0.4055(3) 0.5993(4) 0.1712(5) 0.0137(7) Uani 1 1 d . . . . .
C3 C 0.2336(3) 0.5108(4) 0.1690(5) 0.0206(8) Uani 1 1 d . . . . .
H3A H 0.183997 0.494237 0.269492 0.025 Uiso 1 1 calc R U . . .
H3B H 0.223166 0.439412 0.077729 0.025 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
Ag2 Ag1 2.9511(4) . ?
Ag2 Ag1 3.0555(5) 3_666 ?
Ag2 S2 2.8622(9) 1_556 ?
Ag2 S2 2.5161(10) 4_576 ?
Ag2 S1 2.4663(10) 3_666 ?
Ag2 O2 2.309(3) . ?
Ag1 S1 2.5530(10) 2_645 ?
Ag1 S1 2.6752(10) 3_666 ?
Ag1 O1 2.419(3) . ?
Ag1 N1 2.277(3) . ?
S2 C2 1.814(4) . ?
S2 C1 1.791(4) . ?
S1 C1 1.723(4) . ?
F3 C5 1.333(5) . ?
F2 C5 1.329(5) . ?
F1 C5 1.340(5) . ?
O1 C4 1.234(5) . ?
O2 C4 1.250(5) . ?
N1 C1 1.286(5) . ?
N1 C3 1.474(5) . ?
C5 C4 1.538(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.540(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 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
Ag1 Ag2 Ag1 85.412(12) . 3_666 ?
S2 Ag2 Ag1 105.63(2) 1_556 3_666 ?
S2 Ag2 Ag1 78.31(2) 4_576 3_666 ?
S2 Ag2 Ag1 155.15(2) 1_556 . ?
S2 Ag2 Ag1 115.44(2) 4_576 . ?
S2 Ag2 S2 88.880(16) 4_576 1_556 ?
S1 Ag2 Ag1 58.37(2) 3_666 . ?
S1 Ag2 Ag1 84.58(3) 3_666 3_666 ?
S1 Ag2 S2 162.38(4) 3_666 4_576 ?
S1 Ag2 S2 99.85(3) 3_666 1_556 ?
O2 Ag2 Ag1 84.81(8) . . ?
O2 Ag2 Ag1 165.65(8) . 3_666 ?
O2 Ag2 S2 87.49(8) . 1_556 ?
O2 Ag2 S2 96.50(8) . 4_576 ?
O2 Ag2 S1 99.14(8) . 3_666 ?
Ag2 Ag1 Ag2 94.588(12) . 3_666 ?
S1 Ag1 Ag2 51.71(2) 3_666 . ?
S1 Ag1 Ag2 166.40(3) 2_645 . ?
S1 Ag1 Ag2 90.06(2) 3_666 3_666 ?
S1 Ag1 Ag2 80.64(2) 2_645 3_666 ?
S1 Ag1 S1 115.23(3) 2_645 3_666 ?
O1 Ag1 Ag2 169.23(7) . 3_666 ?
O1 Ag1 Ag2 75.93(7) . . ?
O1 Ag1 S1 107.41(8) . 2_645 ?
O1 Ag1 S1 80.08(8) . 3_666 ?
N1 Ag1 Ag2 84.84(8) . 3_666 ?
N1 Ag1 Ag2 75.85(8) . . ?
N1 Ag1 S1 126.72(8) . 3_666 ?
N1 Ag1 S1 116.08(8) . 2_645 ?
N1 Ag1 O1 97.53(11) . . ?
Ag2 S2 Ag2 141.45(4) 4_575 1_554 ?
C2 S2 Ag2 103.98(13) . 1_554 ?
C2 S2 Ag2 107.89(13) . 4_575 ?
C1 S2 Ag2 101.90(12) . 1_554 ?
C1 S2 Ag2 98.64(12) . 4_575 ?
C1 S2 C2 91.08(18) . . ?
Ag2 S1 Ag1 69.92(2) 3_666 3_666 ?
Ag2 S1 Ag1 137.13(4) 3_666 2_655 ?
Ag1 S1 Ag1 104.80(3) 2_655 3_666 ?
C1 S1 Ag2 109.47(13) . 3_666 ?
C1 S1 Ag1 110.80(13) . 2_655 ?
C1 S1 Ag1 115.12(12) . 3_666 ?
C4 O1 Ag1 125.5(3) . . ?
C4 O2 Ag2 117.8(3) . . ?
C1 N1 Ag1 126.7(3) . . ?
C1 N1 C3 113.6(3) . . ?
C3 N1 Ag1 119.5(2) . . ?
F3 C5 F1 106.6(3) . . ?
F3 C5 C4 111.7(3) . . ?
F2 C5 F3 106.3(3) . . ?
F2 C5 F1 106.6(3) . . ?
F2 C5 C4 113.7(3) . . ?
F1 C5 C4 111.4(3) . . ?
O1 C4 O2 129.4(4) . . ?
O1 C4 C5 116.5(4) . . ?
O2 C4 C5 114.0(4) . . ?
S2 C2 H2A 111.0 . . ?
S2 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 S2 103.8(3) . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
S1 C1 S2 117.0(2) . . ?
N1 C1 S2 114.9(3) . . ?
N1 C1 S1 128.1(3) . . ?
N1 C3 C2 110.3(3) . . ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 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
Ag2 S2 C2 C3 -120.1(2) 4_575 . . . ?
Ag2 S2 C2 C3 81.8(2) 1_554 . . . ?
Ag2 S2 C1 S1 -59.0(2) 4_575 . . . ?
Ag2 S2 C1 S1 88.2(2) 1_554 . . . ?
Ag2 S2 C1 N1 -92.2(3) 1_554 . . . ?
Ag2 S2 C1 N1 120.6(3) 4_575 . . . ?
Ag2 S1 C1 S2 -156.72(16) 3_666 . . . ?
Ag2 S1 C1 N1 23.8(4) 3_666 . . . ?
Ag2 O2 C4 O1 -19.6(6) . . . . ?
Ag2 O2 C4 C5 161.9(2) . . . . ?
Ag1 S1 C1 S2 8.3(2) 2_655 . . . ?
Ag1 S1 C1 S2 126.95(16) 3_666 . . . ?
Ag1 S1 C1 N1 -171.2(3) 2_655 . . . ?
Ag1 S1 C1 N1 -52.6(4) 3_666 . . . ?
Ag1 O1 C4 O2 -3.9(6) . . . . ?
Ag1 O1 C4 C5 174.6(2) . . . . ?
Ag1 N1 C1 S2 176.19(16) . . . . ?
Ag1 N1 C1 S1 -4.3(5) . . . . ?
Ag1 N1 C3 C2 166.4(2) . . . . ?
S2 C2 C3 N1 25.7(4) . . . . ?
F3 C5 C4 O1 -97.3(4) . . . . ?
F3 C5 C4 O2 81.4(4) . . . . ?
F2 C5 C4 O1 23.0(5) . . . . ?
F2 C5 C4 O2 -158.3(3) . . . . ?
F1 C5 C4 O1 143.5(4) . . . . ?
F1 C5 C4 O2 -37.8(5) . . . . ?
C2 S2 C1 S1 -167.3(2) . . . . ?
C2 S2 C1 N1 12.3(3) . . . . ?
C1 S2 C2 C3 -20.7(3) . . . . ?
C1 N1 C3 C2 -18.9(5) . . . . ?
C3 N1 C1 S2 2.0(4) . . . . ?
C3 N1 C1 S1 -178.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.492
_oxdiff_exptl_absorpt_empirical_full_min 0.686
