# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# 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_AgSphCl
_database_code_depnum_ccdc_archive 'CCDC 2245602'
loop_
_audit_author_name
_audit_author_address
'Adel MESBAH'
;CNRS IRCELYON 
France
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C6 H4 Ag Cl S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 H4 Ag Cl S'
_chemical_formula_weight         251.47
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ag 19.28080 0.64460 16.68850 7.47260 4.80450 24.66050 1.04630 99.81560 5.17900
-1.08500 1.10100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690
0.11000 0.12400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cl 11.46040 0.01040 7.19640 1.16620 6.25560 18.51940 1.64550 47.77840 -9.55740
0.13200 0.15900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'I b a 2'
_symmetry_space_group_name_Hall  'I 2 -2c'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z
-x,-y,z
x+1/2,y+1/2,z+1/2
-x,y,z+1/2
x,-y,z+1/2
-x+1/2,-y+1/2,z+1/2

_cell_length_a                   32.5519(12)
_cell_length_b                   7.37339(19)
_cell_length_c                   5.82105(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1397.16(7)
_cell_formula_units_Z            8
_exptl_crystal_density_diffrn    2.391
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.67125

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'cristal beamline, Soleil, France'
_diffrn_measurement_method       'cristal beamline, Soleil, France'
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 Mythen
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        9820
_pd_meas_2theta_range_min        1.02520
_pd_meas_2theta_range_max        40.30120
_pd_meas_2theta_range_inc        0.004002

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.9106
_pd_proc_ls_prof_wR_factor       5.5266
_pd_proc_ls_prof_wR_expected     2.4854

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       12.0329
_pd_proc_ls_prof_cwR_factor      11.9934
_pd_proc_ls_prof_cwR_expected    5.3935

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            4.9447
_pd_proc_ls_prof_echi2           4.9692

#  Items related to LS refinement

_refine_ls_R_I_factor            5.9575
_refine_ls_number_reflns         564
_refine_ls_number_parameters     45
_refine_ls_number_restraints     9

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        1.0403
_pd_proc_2theta_range_max        40.3163
_pd_proc_2theta_range_inc        0.004002
_pd_proc_wavelength              0.671250

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    FOX
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    DIAMOND
_computing_publication_material  WINWORD

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ag1 0.25366(13) 0.5242(3) 0.7473(16) 0.0780(11) 1.00000 Uiso Ag
S2 0.21683(14) 0.2748(11) 0.9135(16) 0.0780(11) 1.00000 Uiso S
C3 0.16775(2) 0.25718(2) 0.78719(2) 0.0780(11) 1.00000 Uiso C
C4 0.13485(2) 0.32905(2) 0.91921(2) 0.0780(11) 1.00000 Uiso C
C5 0.09447(2) 0.31681(2) 0.83361(2) 0.0780(11) 1.00000 Uiso C
C6 0.08696(2) 0.23549(2) 0.62215(2) 0.0780(11) 1.00000 Uiso C
C7 0.11989(2) 0.16431(2) 0.49212(2) 0.0780(11) 1.00000 Uiso C
C8 0.15935(2) 0.17707(2) 0.57750(2) 0.0780(11) 1.00000 Uiso C
Cl9 0.03729(10) 0.2261(14) 0.4884(14) 0.0780(11) 1.00000 Uiso Cl
H10 0.14128(2) 0.39565(2) 1.09222(2) 0.0780(11) 1.00000 Uiso H
H11 0.06776(2) 0.37370(2) 0.93774(2) 0.0780(11) 1.00000 Uiso H
H12 0.11370(2) 0.09739(2) 0.31904(2) 0.0780(11) 1.00000 Uiso H
H13 0.18542(2) 0.11902(2) 0.46944(2) 0.0780(11) 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
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 2.932(13) 7_564 ?
Ag1 Ag1 2.932(13) 7_565 ?
Ag1 S2 2.399(9) 1_555 ?
Ag1 S2 2.296(9) 2_555 ?
Ag1 S2 2.722(11) 7_564 ?
Ag1 H13 2.653(7) 2_555 ?
Ag1 H13 2.592(6) 8_555 ?
S2 Ag1 2.399(9) 1_555 ?
S2 Ag1 2.296(9) 2_545 ?
S2 Ag1 2.722(11) 7_565 ?
S2 C3 1.764(6) 1_555 ?
S2 C4 2.699(5) 1_555 ?
S2 C8 2.801(7) 1_555 ?
C3 S2 1.764(6) 1_555 ?
C3 C4 1.4207(7) 1_555 ?
C3 C5 2.4406(9) 1_555 ?
C3 C6 2.8044(9) 1_555 ?
C3 C7 2.4179(6) 1_555 ?
C3 C8 1.3833(2) 1_555 ?
C4 S2 2.699(5) 1_555 ?
C4 C3 1.4207(7) 1_555 ?
C4 C5 1.4086(9) 1_555 ?
C4 C6 2.4282(6) 1_555 ?
C4 C7 2.8095(2) 1_555 ?
C4 C8 2.4183(3) 1_555 ?
C4 H10 1.1398(2) 1_555 ?
C5 C3 2.4406(9) 1_555 ?
C5 C4 1.4086(9) 1_555 ?
C5 C6 1.3908(2) 1_555 ?
C5 C7 2.4291(4) 1_555 ?
C5 C8 2.7829(7) 1_555 ?
C5 Cl9 2.820(7) 1_555 ?
C5 H11 1.1399(7) 1_555 ?
C6 C3 2.8044(9) 1_555 ?
C6 C4 2.4282(6) 1_555 ?
C6 C5 1.3908(2) 1_555 ?
C6 C7 1.4133(7) 1_555 ?
C6 C8 2.4095(9) 1_555 ?
C6 Cl9 1.796(5) 1_555 ?
C7 C3 2.4179(6) 1_555 ?
C7 C4 2.8095(2) 1_555 ?
C7 C5 2.4291(4) 1_555 ?
C7 C6 1.4133(7) 1_555 ?
C7 C8 1.3805(9) 1_555 ?
C7 Cl9 2.727(4) 1_555 ?
C7 H12 1.1398(2) 1_555 ?
C8 S2 2.801(7) 1_555 ?
C8 C3 1.3833(2) 1_555 ?
C8 C4 2.4183(3) 1_555 ?
C8 C5 2.7829(7) 1_555 ?
C8 C6 2.4095(9) 1_555 ?
C8 C7 1.3805(9) 1_555 ?
C8 H13 1.1398(7) 1_555 ?
Cl9 C5 2.820(7) 1_555 ?
Cl9 C6 1.796(5) 1_555 ?
Cl9 C7 2.727(4) 1_555 ?
H10 C4 1.1398(2) 1_555 ?
H11 C5 1.1399(7) 1_555 ?
H12 C7 1.1398(2) 1_555 ?
H13 C8 1.1398(7) 1_555 ?

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 Ag1 Ag1 166.0(6) 7_564 7_565 ?
Ag1 Ag1 S2 107.9(5) 7_564 1_555 ?
Ag1 Ag1 S2 121.1(6) 7_564 2_555 ?
Ag1 Ag1 S2 50.0(4) 7_564 7_564 ?
Ag1 Ag1 H13 55.0(3) 7_564 2_555 ?
Ag1 Ag1 H13 116.5(4) 7_564 8_555 ?
Ag1 Ag1 S2 60.4(4) 7_565 1_555 ?
Ag1 Ag1 S2 71.3(4) 7_565 2_555 ?
Ag1 Ag1 S2 140.8(6) 7_565 7_564 ?
Ag1 Ag1 H13 129.6(4) 7_565 2_555 ?
Ag1 Ag1 H13 57.0(3) 7_565 8_555 ?
S2 Ag1 S2 131.0(6) 1_555 2_555 ?
S2 Ag1 S2 119.0(6) 1_555 7_564 ?
S2 Ag1 H13 145.2(4) 1_555 2_555 ?
S2 Ag1 H13 82.5(3) 1_555 8_555 ?
S2 Ag1 S2 92.7(5) 2_555 7_564 ?
S2 Ag1 H13 74.5(4) 2_555 2_555 ?
S2 Ag1 H13 78.3(3) 2_555 8_555 ?
S2 Ag1 H13 75.6(3) 7_564 2_555 ?
S2 Ag1 H13 156.2(4) 7_564 8_555 ?
H13 Ag1 H13 80.77(19) 2_555 8_555 ?
Ag1 S2 Ag1 103.8(3) 1_555 2_545 ?
Ag1 S2 Ag1 69.5(5) 1_555 7_565 ?
Ag1 S2 C3 109.9(3) 1_555 1_555 ?
Ag1 S2 C4 112.7(3) 1_555 1_555 ?
Ag1 S2 C8 104.4(3) 1_555 1_555 ?
Ag1 S2 H10 110.1(3) 1_555 1_555 ?
Ag1 S2 Ag1 123.7(5) 2_545 7_565 ?
Ag1 S2 C3 98.3(3) 2_545 1_555 ?
Ag1 S2 C4 122.6(3) 2_545 1_555 ?
Ag1 S2 C8 77.2(3) 2_545 1_555 ?
Ag1 S2 H10 140.9(3) 2_545 1_555 ?
Ag1 S2 C3 137.5(4) 7_565 1_555 ?
Ag1 S2 C4 110.2(3) 7_565 1_555 ?
Ag1 S2 C8 158.9(4) 7_565 1_555 ?
Ag1 S2 H10 87.1(3) 7_565 1_555 ?
C3 S2 H10 52.1(2) 1_555 1_555 ?
C4 S2 C8 52.13(18) 1_555 1_555 ?
C8 S2 H10 75.87(19) 1_555 1_555 ?
S2 C3 C4 115.5(3) 1_555 1_555 ?
S2 C3 C5 145.7(3) 1_555 1_555 ?
S2 C3 C6 175.3(3) 1_555 1_555 ?
S2 C3 C7 154.3(4) 1_555 1_555 ?
S2 C3 C8 125.3(5) 1_555 1_555 ?
S2 C3 H10 89.1(3) 1_555 1_555 ?
S2 C3 H10 111.3(4) 1_555 7_564 ?
S2 C3 H13 98.5(4) 1_555 1_555 ?
C4 C3 C6 59.98(4) 1_555 1_555 ?
C4 C3 C7 90.24(3) 1_555 1_555 ?
C4 C3 C8 119.18(4) 1_555 1_555 ?
C4 C3 H10 70.24(3) 1_555 7_564 ?
C4 C3 H13 145.99(4) 1_555 1_555 ?
C5 C3 C7 59.99(3) 1_555 1_555 ?
C5 C3 C8 88.94(4) 1_555 1_555 ?
C5 C3 H10 56.62(3) 1_555 1_555 ?
C5 C3 H10 66.30(3) 1_555 7_564 ?
C5 C3 H13 115.74(4) 1_555 1_555 ?
C6 C3 C8 59.20(4) 1_555 1_555 ?
C6 C3 H10 86.35(3) 1_555 1_555 ?
C6 C3 H10 68.98(2) 1_555 7_564 ?
C6 C3 H13 86.01(3) 1_555 1_555 ?
C7 C3 H10 116.61(2) 1_555 1_555 ?
C7 C3 H10 77.453(18) 1_555 7_564 ?
C7 C3 H13 55.75(3) 1_555 1_555 ?
C8 C3 H10 145.55(2) 1_555 1_555 ?
C8 C3 H10 88.461(17) 1_555 7_564 ?
H10 C3 H10 78.114(13) 1_555 7_564 ?
H10 C3 H13 172.36(2) 1_555 1_555 ?
H10 C3 H13 99.010(17) 7_564 1_555 ?
S2 C4 C5 155.4(3) 1_555 1_555 ?
S2 C4 C6 125.7(2) 1_555 1_555 ?
S2 C4 C7 95.5(2) 1_555 1_555 ?
S2 C4 C8 66.1(2) 1_555 1_555 ?
S2 C4 H10 83.9(3) 1_555 1_555 ?
S2 C4 H10 91.4(2) 1_555 7_564 ?
S2 C4 H11 177.9(2) 1_555 1_555 ?
S2 C4 H12 98.8(2) 1_555 1_556 ?
C3 C4 C5 119.22(8) 1_555 1_555 ?
C3 C4 C6 89.59(5) 1_555 1_555 ?
C3 C4 C7 59.38(4) 1_555 1_555 ?
C3 C4 H10 120.01(4) 1_555 1_555 ?
C3 C4 H10 81.13(3) 1_555 7_564 ?
C3 C4 H11 145.74(7) 1_555 1_555 ?
C3 C4 H12 112.61(4) 1_555 1_556 ?
C5 C4 C7 59.84(4) 1_555 1_555 ?
C5 C4 C8 89.26(5) 1_555 1_555 ?
C5 C4 H10 120.76(6) 1_555 1_555 ?
C5 C4 H10 82.84(4) 1_555 7_564 ?
C5 C4 H12 91.38(4) 1_555 1_556 ?
C6 C4 C8 59.62(3) 1_555 1_555 ?
C6 C4 H10 150.40(4) 1_555 1_555 ?
C6 C4 H10 76.65(2) 1_555 7_564 ?
C6 C4 H11 56.15(3) 1_555 1_555 ?
C6 C4 H12 104.242(17) 1_555 1_556 ?
C7 C4 H10 179.40(2) 1_555 1_555 ?
C7 C4 H10 73.974(9) 1_555 7_564 ?
C7 C4 H11 86.35(3) 1_555 1_555 ?
C7 C4 H12 113.884(9) 1_555 1_556 ?
C8 C4 H10 149.98(2) 1_555 1_555 ?
C8 C4 H10 75.600(12) 1_555 7_564 ?
C8 C4 H11 115.77(4) 1_555 1_555 ?
C8 C4 H12 117.053(16) 1_555 1_556 ?
H10 C4 H10 105.992(16) 1_555 7_564 ?
H10 C4 H11 94.25(6) 1_555 1_555 ?
H10 C4 H12 66.28(2) 1_555 1_556 ?
H10 C4 H11 89.95(3) 7_564 1_555 ?
H10 C4 H12 166.152(11) 7_564 1_556 ?
H11 C4 H12 79.53(3) 1_555 1_556 ?
C3 C5 C6 89.78(5) 1_555 1_555 ?
C3 C5 C7 59.54(3) 1_555 1_555 ?
C3 C5 Cl9 121.6(2) 1_555 1_555 ?
C3 C5 H10 56.72(3) 1_555 1_555 ?
C3 C5 H10 64.79(2) 1_555 7_564 ?
C3 C5 H11 150.54(7) 1_555 1_555 ?
C4 C5 C6 120.31(6) 1_555 1_555 ?
C4 C5 C7 90.07(4) 1_555 1_555 ?
C4 C5 C8 60.33(4) 1_555 1_555 ?
C4 C5 Cl9 152.0(4) 1_555 1_555 ?
C4 C5 H10 69.04(4) 1_555 7_564 ?
C4 C5 H11 120.01(9) 1_555 1_555 ?
C6 C5 C8 59.98(4) 1_555 1_555 ?
C6 C5 H10 146.50(4) 1_555 1_555 ?
C6 C5 H10 88.81(3) 1_555 7_564 ?
C6 C5 H11 119.68(4) 1_555 1_555 ?
C7 C5 Cl9 62.09(16) 1_555 1_555 ?
C7 C5 H10 116.26(2) 1_555 1_555 ?
C7 C5 H10 76.592(15) 1_555 7_564 ?
C7 C5 H11 149.92(5) 1_555 1_555 ?
C8 C5 Cl9 91.80(17) 1_555 1_555 ?
C8 C5 H10 86.52(2) 1_555 1_555 ?
C8 C5 H10 67.719(18) 1_555 7_564 ?
C8 C5 H11 179.66(6) 1_555 1_555 ?
Cl9 C5 H10 177.1(3) 1_555 1_555 ?
Cl9 C5 H10 99.9(3) 1_555 7_564 ?
Cl9 C5 H11 87.9(5) 1_555 1_555 ?
H10 C5 H10 77.369(20) 1_555 7_564 ?
H10 C5 H11 93.82(6) 1_555 1_555 ?
H10 C5 H11 112.39(5) 7_564 1_555 ?
C3 C6 C5 60.49(4) 1_555 1_555 ?
C3 C6 C7 59.56(4) 1_555 1_555 ?
C3 C6 Cl9 174.3(3) 1_555 1_555 ?
C3 C6 H11 87.35(3) 1_555 1_555 ?
C3 C6 H12 86.02(3) 1_555 1_555 ?
C3 C6 H12 67.93(2) 1_555 7_555 ?
C4 C6 C7 90.00(3) 1_555 1_555 ?
C4 C6 C8 59.98(3) 1_555 1_555 ?
C4 C6 Cl9 153.9(4) 1_555 1_555 ?
C4 C6 H11 56.91(3) 1_555 1_555 ?
C4 C6 H12 116.46(2) 1_555 1_555 ?
C4 C6 H12 76.221(18) 1_555 7_555 ?
C5 C6 C7 120.05(4) 1_555 1_555 ?
C5 C6 C8 90.04(4) 1_555 1_555 ?
C5 C6 Cl9 124.0(5) 1_555 1_555 ?
C5 C6 H12 146.51(2) 1_555 1_555 ?
C5 C6 H12 87.801(17) 1_555 7_555 ?
C7 C6 Cl9 115.9(3) 1_555 1_555 ?
C7 C6 H11 146.91(4) 1_555 1_555 ?
C7 C6 H12 70.33(3) 1_555 7_555 ?
C8 C6 Cl9 145.8(2) 1_555 1_555 ?
C8 C6 H11 116.90(4) 1_555 1_555 ?
C8 C6 H12 56.47(3) 1_555 1_555 ?
C8 C6 H12 65.80(3) 1_555 7_555 ?
Cl9 C6 H11 97.2(4) 1_555 1_555 ?
Cl9 C6 H12 89.5(3) 1_555 1_555 ?
Cl9 C6 H12 114.6(4) 1_555 7_555 ?
H11 C6 H12 173.37(2) 1_555 1_555 ?
H11 C6 H12 98.668(18) 1_555 7_555 ?
H12 C6 H12 78.703(13) 1_555 7_555 ?
C3 C7 C5 60.47(3) 1_555 1_555 ?
C3 C7 C6 90.18(5) 1_555 1_555 ?
C3 C7 Cl9 126.41(19) 1_555 1_555 ?
C3 C7 H10 104.074(18) 1_555 1_554 ?
C3 C7 H12 149.82(4) 1_555 1_555 ?
C3 C7 H12 75.61(2) 1_555 7_555 ?
C3 C7 H13 56.75(3) 1_555 1_555 ?
C4 C7 C6 59.80(4) 1_555 1_555 ?
C4 C7 C8 59.38(4) 1_555 1_555 ?
C4 C7 Cl9 96.07(20) 1_555 1_555 ?
C4 C7 H10 113.878(9) 1_555 1_554 ?
C4 C7 H12 179.79(2) 1_555 1_555 ?
C4 C7 H12 72.554(9) 1_555 7_555 ?
C4 C7 H13 87.12(3) 1_555 1_555 ?
C5 C7 C8 89.47(5) 1_555 1_555 ?
C5 C7 Cl9 66.00(18) 1_555 1_555 ?
C5 C7 H10 117.104(16) 1_555 1_554 ?
C5 C7 H12 149.72(2) 1_555 1_555 ?
C5 C7 H12 74.358(12) 1_555 7_555 ?
C5 C7 H13 117.21(4) 1_555 1_555 ?
C6 C7 C8 119.18(8) 1_555 1_555 ?
C6 C7 H10 112.61(4) 1_555 1_554 ?
C6 C7 H12 120.01(4) 1_555 1_555 ?
C6 C7 H12 80.35(3) 1_555 7_555 ?
C6 C7 H13 146.92(7) 1_555 1_555 ?
C8 C7 Cl9 155.3(2) 1_555 1_555 ?
C8 C7 H10 91.43(4) 1_555 1_554 ?
C8 C7 H12 120.81(6) 1_555 1_555 ?
C8 C7 H12 82.26(4) 1_555 7_555 ?
Cl9 C7 H10 97.41(20) 1_555 1_554 ?
Cl9 C7 H12 83.7(3) 1_555 1_555 ?
Cl9 C7 H12 92.9(2) 1_555 7_555 ?
Cl9 C7 H13 175.98(19) 1_555 1_555 ?
H10 C7 H12 66.24(2) 1_554 1_555 ?
H10 C7 H12 167.019(12) 1_554 7_555 ?
H10 C7 H13 79.02(3) 1_554 1_555 ?
H12 C7 H12 107.367(16) 1_555 7_555 ?
H12 C7 H13 93.07(6) 1_555 1_555 ?
H12 C7 H13 90.36(3) 7_555 1_555 ?
S2 C8 C4 61.75(19) 1_555 1_555 ?
S2 C8 C5 92.2(2) 1_555 1_555 ?
S2 C8 C6 122.1(3) 1_555 1_555 ?
S2 C8 C7 152.9(4) 1_555 1_555 ?
S2 C8 H12 178.9(4) 1_555 1_555 ?
S2 C8 H12 100.6(2) 1_555 7_555 ?
S2 C8 H13 89.1(5) 1_555 1_555 ?
C3 C8 C5 61.26(4) 1_555 1_555 ?
C3 C8 C6 91.25(5) 1_555 1_555 ?
C3 C8 C7 122.05(6) 1_555 1_555 ?
C3 C8 H12 148.54(4) 1_555 1_555 ?
C3 C8 H12 88.35(3) 1_555 7_555 ?
C3 C8 H13 120.01(4) 1_555 1_555 ?
C4 C8 C6 60.39(3) 1_555 1_555 ?
C4 C8 C7 91.19(4) 1_555 1_555 ?
C4 C8 H12 117.68(2) 1_555 1_555 ?
C4 C8 H12 75.741(15) 1_555 7_555 ?
C4 C8 H13 150.87(5) 1_555 1_555 ?
C5 C8 C7 60.79(4) 1_555 1_555 ?
C5 C8 H12 87.28(2) 1_555 1_555 ?
C5 C8 H12 66.842(19) 1_555 7_555 ?
C5 C8 H13 178.72(6) 1_555 1_555 ?
C6 C8 H12 57.29(3) 1_555 1_555 ?
C6 C8 H12 64.41(2) 1_555 7_555 ?
C6 C8 H13 148.74(7) 1_555 1_555 ?
C7 C8 H12 69.36(4) 1_555 7_555 ?
C7 C8 H13 117.94(9) 1_555 1_555 ?
H12 C8 H12 78.29(2) 1_555 7_555 ?
H12 C8 H13 91.45(6) 1_555 1_555 ?
H12 C8 H13 112.96(5) 7_555 1_555 ?
C5 Cl9 C7 51.91(16) 1_555 1_555 ?
C5 Cl9 H12 75.43(17) 1_555 1_555 ?
C6 Cl9 H12 51.29(18) 1_555 1_555 ?
S2 H10 C3 99.4(3) 1_555 7_565 ?
S2 H10 C4 72.4(3) 1_555 1_555 ?
S2 H10 C4 123.2(3) 1_555 7_565 ?
S2 H10 C5 105.4(2) 1_555 1_555 ?
S2 H10 C5 148.3(3) 1_555 7_565 ?
S2 H10 C7 108.2(3) 1_555 1_556 ?
S2 H10 H11 131.8(2) 1_555 1_555 ?
S2 H10 H12 102.2(2) 1_555 1_556 ?
C3 H10 C3 126.653(14) 1_555 7_565 ?
C3 H10 C4 155.279(16) 1_555 7_565 ?
C3 H10 C5 66.66(3) 1_555 1_555 ?
C3 H10 C5 155.03(2) 1_555 7_565 ?
C3 H10 C7 116.969(18) 1_555 1_556 ?
C3 H10 H11 93.02(4) 1_555 1_555 ?
C3 H10 H12 98.31(2) 1_555 1_556 ?
C3 H10 C4 140.60(3) 7_565 1_555 ?
C3 H10 C5 133.91(3) 7_565 1_555 ?
C3 H10 C5 48.912(19) 7_565 7_565 ?
C3 H10 C7 105.501(14) 7_565 1_556 ?
C3 H10 H11 117.77(3) 7_565 1_555 ?
C3 H10 H12 128.025(17) 7_565 1_556 ?
C4 H10 C4 154.459(18) 1_555 7_565 ?
C4 H10 C5 129.23(3) 1_555 7_565 ?
C4 H10 C7 113.716(18) 1_555 1_556 ?
C4 H10 H11 59.41(5) 1_555 1_555 ?
C4 H10 H12 91.14(2) 1_555 1_556 ?
C4 H10 C5 126.99(2) 7_565 1_555 ?
C4 H10 C7 82.271(9) 7_565 1_556 ?
C4 H10 H11 102.43(3) 7_565 1_555 ?
C4 H10 H12 103.443(12) 7_565 1_556 ?
C5 H10 C5 98.97(2) 1_555 7_565 ?
C5 H10 C7 102.728(20) 1_555 1_556 ?
C5 H10 H12 83.729(20) 1_555 1_556 ?
C5 H10 C7 85.338(13) 7_565 1_556 ?
C5 H10 H11 74.42(2) 7_565 1_555 ?
C5 H10 H12 100.290(14) 7_565 1_556 ?
C7 H10 H11 91.14(2) 1_556 1_555 ?
H11 H10 H12 79.09(2) 1_555 1_556 ?
C4 H11 C6 66.94(3) 1_555 1_555 ?
C5 H11 H10 59.82(5) 1_555 1_555 ?
C6 H11 H10 93.28(3) 1_555 1_555 ?
C4 H12 C6 116.820(18) 1_554 1_555 ?
C4 H12 C6 104.570(14) 1_554 7_554 ?
C4 H12 C7 113.767(18) 1_554 1_555 ?
C4 H12 C7 80.927(9) 1_554 7_554 ?
C4 H12 C8 103.088(20) 1_554 1_555 ?
C4 H12 C8 84.364(13) 1_554 7_554 ?
C4 H12 Cl9 106.4(2) 1_554 1_555 ?
C4 H12 H13 91.22(2) 1_554 1_555 ?
C6 H12 C6 126.665(15) 1_555 7_554 ?
C6 H12 C7 155.954(17) 1_555 7_554 ?
C6 H12 C8 66.23(3) 1_555 1_555 ?
C6 H12 C8 156.25(3) 1_555 7_554 ?
C6 H12 H10 98.33(2) 1_555 1_554 ?
C6 H12 H13 93.37(4) 1_555 1_555 ?
C6 H12 C7 141.59(3) 7_554 1_555 ?
C6 H12 C8 135.58(3) 7_554 1_555 ?
C6 H12 C8 49.796(19) 7_554 7_554 ?
C6 H12 Cl9 99.2(3) 7_554 1_555 ?
C6 H12 H10 127.116(17) 7_554 1_554 ?
C6 H12 H13 118.82(3) 7_554 1_555 ?
C7 H12 C7 155.958(18) 1_555 7_554 ?
C7 H12 C8 130.17(3) 1_555 7_554 ?
C7 H12 Cl9 72.7(2) 1_555 1_555 ?
C7 H12 H10 91.19(2) 1_555 1_554 ?
C7 H12 H13 59.83(5) 1_555 1_555 ?
C7 H12 C8 128.31(2) 7_554 1_555 ?
C7 H12 Cl9 123.1(3) 7_554 1_555 ?
C7 H12 H10 102.115(12) 7_554 1_554 ?
C7 H12 H13 102.79(3) 7_554 1_555 ?
C8 H12 C8 99.99(2) 1_555 7_554 ?
C8 H12 Cl9 105.41(17) 1_555 1_555 ?
C8 H12 H10 83.843(20) 1_555 1_554 ?
C8 H12 Cl9 149.0(3) 7_554 1_555 ?
C8 H12 H10 99.272(15) 7_554 1_554 ?
C8 H12 H13 74.55(2) 7_554 1_555 ?
Cl9 H12 H10 100.8(2) 1_555 1_554 ?
Cl9 H12 H13 132.51(18) 1_555 1_555 ?
H10 H12 H13 79.04(2) 1_554 1_555 ?
Ag1 H13 Ag1 68.0(4) 2_545 8_554 ?
Ag1 H13 C3 78.69(18) 2_545 1_555 ?
Ag1 H13 C7 137.8(3) 2_545 1_555 ?
Ag1 H13 C8 108.6(3) 2_545 1_555 ?
Ag1 H13 H12 153.6(3) 2_545 1_555 ?
Ag1 H13 C3 144.3(3) 8_554 1_555 ?
Ag1 H13 C7 148.0(3) 8_554 1_555 ?
Ag1 H13 C8 176.3(4) 8_554 1_555 ?
Ag1 H13 H12 120.9(2) 8_554 1_555 ?
C3 H13 C7 67.50(3) 1_555 1_555 ?
C3 H13 H12 94.60(3) 1_555 1_555 ?
C8 H13 H12 61.42(5) 1_555 1_555 ?

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
####################################################################### 
# 
# 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_AgSPhF
_database_code_depnum_ccdc_archive 'CCDC 2245604'
loop_
_audit_author_name
_audit_author_address
'Adel MESBAH'
;CNRS IRCELYON
France
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C6 H4 Ag F S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 H4 Ag F S'
_chemical_formula_weight         235.02
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ag 19.28080 0.64460 16.68850 7.47260 4.80450 24.66050 1.04630 99.81560 5.17900
-1.08500 1.10100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690
0.11000 0.12400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760
0.01400 0.01000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x+1/2,-y+1/2,z+1/2

_cell_length_a                   4.69168(9)
_cell_length_b                   29.3556(6)
_cell_length_c                   4.69498(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.5301(14)
_cell_angle_gamma                90.0000
_cell_volume                     635.74(3)
_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    2.455
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.72844

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'cristal beamline, Soleil, France'
_diffrn_measurement_method       transmission
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 Mythen
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        9943
_pd_meas_2theta_range_min        1.02550
_pd_meas_2theta_range_max        40.79350
_pd_meas_2theta_range_inc        0.004002

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        5.2607
_pd_proc_ls_prof_wR_factor       7.9980
_pd_proc_ls_prof_wR_expected     1.2254

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       15.2343
_pd_proc_ls_prof_cwR_factor      16.1367
_pd_proc_ls_prof_cwR_expected    2.4724

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            42.5991
_pd_proc_ls_prof_echi2           47.4778

#  Items related to LS refinement

_refine_ls_R_I_factor            9.1825
_refine_ls_number_reflns         647
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        1.0400
_pd_proc_2theta_range_max        40.8080
_pd_proc_2theta_range_inc        0.004002
_pd_proc_wavelength              0.728440

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ag1 0.129(3) 0.24686(20) 0.876(3) 0.08429 1.00000 Uiso Ag
S4 0.634(5) 0.2108(2) 0.882(5) 0.08429 1.00000 Uiso S
C6 0.52744(15) 0.08430(15) 0.57612(15) 0.08429 1.00000 Uiso C
H6 0.43070(15) 0.06986(15) 0.41039(15) 0.08429 1.00000 Uiso H
C1 0.65989(15) 0.15294(15) 0.85410(15) 0.08429 1.00000 Uiso C
F1 0.70295(15) 0.01445(15) 0.76461(15) 0.08429 1.00000 Uiso F
C3 0.82834(15) 0.07983(15) 1.04603(15) 0.08429 1.00000 Uiso C
H3 0.93449(15) 0.06228(15) 1.19315(15) 0.08429 1.00000 Uiso H
C2 0.81313(15) 0.12672(15) 1.07463(15) 0.08429 1.00000 Uiso C
H2 0.90679(15) 0.14072(15) 1.24382(15) 0.08429 1.00000 Uiso H
C5 0.51532(15) 0.13145(15) 0.60377(15) 0.08429 1.00000 Uiso C
H5 0.41062(15) 0.14879(15) 0.45470(15) 0.08429 1.00000 Uiso H
C4 0.68457(15) 0.05973(15) 0.79746(15) 0.08429 1.00000 Uiso C

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
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 S4 2.56(3) 1_455 ?
Ag1 S4 2.59(3) 1_555 ?
Ag1 S4 2.64(2) 4_454 ?
Ag1 S4 2.68(2) 4_455 ?
S4 Ag1 2.59(3) 1_555 ?
S4 Ag1 2.56(3) 1_655 ?
S4 Ag1 2.68(2) 4_554 ?
S4 Ag1 2.64(2) 4_555 ?
S4 C1 1.710(8) 1_555 ?
C6 H6 0.928(3) 1_555 ?
C6 C5 1.392(6) 1_555 ?
C6 C4 1.365(3) 1_555 ?
H6 C6 0.928(3) 1_555 ?
C1 S4 1.710(8) 1_555 ?
C1 C6 2.419(5) 1_555 ?
C1 C2 1.382(4) 1_555 ?
C1 C5 1.396(3) 1_555 ?
F1 C4 1.343(6) 1_555 ?
C3 C6 2.3957(10) 1_555 ?
C3 C1 2.405(6) 1_555 ?
C3 F1 2.343(5) 1_555 ?
C3 H3 0.930(4) 1_555 ?
C3 C2 1.386(6) 1_555 ?
C3 C5 2.766(3) 1_555 ?
C3 C4 1.370(3) 1_555 ?
H3 C3 0.930(4) 1_555 ?
C2 S4 2.709(11) 1_555 ?
C2 C1 1.382(4) 1_555 ?
C2 C3 1.386(6) 1_555 ?
C2 H2 0.930(3) 1_555 ?
C2 C5 2.3937(10) 1_555 ?
C2 C4 2.374(5) 1_555 ?
H2 C2 0.930(3) 1_555 ?
C5 S4 2.679(13) 1_555 ?
C5 C6 1.392(6) 1_555 ?
C5 C1 1.396(3) 1_555 ?
C5 C3 2.766(3) 1_555 ?
C5 C2 2.3937(10) 1_555 ?
C5 H5 0.930(3) 1_555 ?
C5 C4 2.372(6) 1_555 ?
H5 C5 0.930(3) 1_555 ?
C4 C6 1.365(3) 1_555 ?
C4 C1 2.754(6) 1_555 ?
C4 F1 1.343(6) 1_555 ?
C4 C3 1.370(3) 1_555 ?

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
S4 Ag1 S4 131.4(16) 1_455 1_555 ?
S4 Ag1 S4 111.0(14) 1_455 4_454 ?
S4 Ag1 S4 92.5(11) 1_455 4_455 ?
S4 Ag1 S4 92.7(11) 1_555 4_454 ?
S4 Ag1 S4 108.7(13) 1_555 4_455 ?
S4 Ag1 S4 124.2(15) 4_454 4_455 ?
Ag1 S4 Ag1 131.4(12) 1_555 1_655 ?
Ag1 S4 Ag1 86.6(10) 1_555 4_554 ?
Ag1 S4 Ag1 70.2(9) 1_555 4_555 ?
Ag1 S4 C1 118.9(8) 1_555 1_555 ?
Ag1 S4 C2 127.1(7) 1_555 1_555 ?
Ag1 S4 H2 128.2(8) 1_555 1_555 ?
Ag1 S4 C5 104.0(7) 1_555 1_555 ?
Ag1 S4 H5 92.1(8) 1_555 1_555 ?
Ag1 S4 Ag1 70.0(9) 1_655 4_554 ?
Ag1 S4 Ag1 88.2(10) 1_655 4_555 ?
Ag1 S4 C1 109.5(8) 1_655 1_555 ?
Ag1 S4 C2 98.9(7) 1_655 1_555 ?
Ag1 S4 H2 89.7(7) 1_655 1_555 ?
Ag1 S4 C5 117.6(7) 1_655 1_555 ?
Ag1 S4 H5 119.2(8) 1_655 1_555 ?
Ag1 S4 Ag1 124.2(11) 4_554 4_555 ?
Ag1 S4 C1 112.5(8) 4_554 1_555 ?
Ag1 S4 C2 132.1(7) 4_554 1_555 ?
Ag1 S4 H2 143.3(8) 4_554 1_555 ?
Ag1 S4 C5 90.2(7) 4_554 1_555 ?
Ag1 S4 H5 73.8(7) 4_554 1_555 ?
Ag1 S4 C1 123.2(8) 4_555 1_555 ?
Ag1 S4 C2 100.8(7) 4_555 1_555 ?
Ag1 S4 H2 83.7(7) 4_555 1_555 ?
Ag1 S4 C5 143.6(8) 4_555 1_555 ?
Ag1 S4 H5 152.2(8) 4_555 1_555 ?
C1 S4 H5 46.7(4) 1_555 1_555 ?
C2 S4 C5 52.7(4) 1_555 1_555 ?
C2 S4 H5 72.3(4) 1_555 1_555 ?
H2 S4 C5 72.0(4) 1_555 1_555 ?
H2 S4 H5 91.5(5) 1_555 1_555 ?
H6 C6 C1 150.5(4) 1_555 1_555 ?
H6 C6 F1 90.1(4) 1_555 1_555 ?
H6 C6 C3 149.6(2) 1_555 1_555 ?
H6 C6 H3 70.00(20) 1_555 1_554 ?
H6 C6 C2 179.3(3) 1_555 1_555 ?
H6 C6 C5 120.7(6) 1_555 1_555 ?
H6 C6 H5 97.2(5) 1_555 1_555 ?
H6 C6 C4 120.7(3) 1_555 1_555 ?
C1 C6 F1 119.4(3) 1_555 1_555 ?
C1 C6 C3 59.92(18) 1_555 1_555 ?
C1 C6 H3 112.55(19) 1_555 1_554 ?
C1 C6 H5 53.3(2) 1_555 1_555 ?
C1 C6 C4 88.8(4) 1_555 1_555 ?
C3 C6 H3 102.30(6) 1_555 1_554 ?
C3 C6 C5 89.8(3) 1_555 1_555 ?
C3 C6 H5 113.2(2) 1_555 1_555 ?
H3 C6 C2 110.44(11) 1_554 1_555 ?
H3 C6 C5 108.6(3) 1_554 1_555 ?
H3 C6 H5 102.0(2) 1_554 1_555 ?
H3 C6 C4 91.65(15) 1_554 1_555 ?
C2 C6 C5 59.7(3) 1_555 1_555 ?
C2 C6 H5 83.21(18) 1_555 1_555 ?
C2 C6 C4 58.9(2) 1_555 1_555 ?
C5 C6 C4 118.7(5) 1_555 1_555 ?
H5 C6 C4 142.1(4) 1_555 1_555 ?
C6 H6 F1 68.2(4) 1_555 1_555 ?
C6 H6 F1 137.6(5) 1_555 3_656 ?
C6 H6 C3 100.85(20) 1_555 1_554 ?
C6 H6 H3 133.9(2) 1_555 1_454 ?
C6 H6 H3 91.5(2) 1_555 1_554 ?
C6 H6 H5 59.5(4) 1_555 1_555 ?
C3 H6 H3 117.58(6) 1_554 1_454 ?
C3 H6 C5 94.79(19) 1_554 1_555 ?
C3 H6 H5 89.59(19) 1_554 1_555 ?
C3 H6 C4 102.71(7) 1_554 1_555 ?
H3 H6 H3 132.44(6) 1_454 1_554 ?
H3 H6 C5 111.8(2) 1_454 1_555 ?
H3 H6 H5 94.5(2) 1_454 1_555 ?
H3 H6 C4 138.48(6) 1_454 1_555 ?
H3 H6 C5 97.3(2) 1_554 1_555 ?
H3 H6 H5 99.5(2) 1_554 1_555 ?
H3 H6 C4 85.16(6) 1_554 1_555 ?
C5 H6 C4 72.0(2) 1_555 1_555 ?
H5 H6 C4 95.4(3) 1_555 1_555 ?
S4 C1 C6 148.6(7) 1_555 1_555 ?
S4 C1 C3 151.8(6) 1_555 1_555 ?
S4 C1 C2 122.0(8) 1_555 1_555 ?
S4 C1 H2 98.3(8) 1_555 1_555 ?
S4 C1 C5 118.9(9) 1_555 1_555 ?
S4 C1 H5 95.4(8) 1_555 1_555 ?
S4 C1 C4 178.2(5) 1_555 1_555 ?
C6 C1 C3 59.55(18) 1_555 1_555 ?
C6 C1 C2 89.3(2) 1_555 1_555 ?
C6 C1 H2 113.00(18) 1_555 1_555 ?
C6 C1 H5 53.29(19) 1_555 1_555 ?
C3 C1 H2 53.46(19) 1_555 1_555 ?
C3 C1 C5 89.3(2) 1_555 1_555 ?
C3 C1 H5 112.8(2) 1_555 1_555 ?
C2 C1 C5 119.0(2) 1_555 1_555 ?
C2 C1 H5 142.57(18) 1_555 1_555 ?
C2 C1 C4 59.6(3) 1_555 1_555 ?
H2 C1 C5 142.76(14) 1_555 1_555 ?
H2 C1 H5 166.27(7) 1_555 1_555 ?
H2 C1 C4 83.3(2) 1_555 1_555 ?
C5 C1 C4 59.5(3) 1_555 1_555 ?
H5 C1 C4 83.0(2) 1_555 1_555 ?
C6 F1 H6 131.3(3) 1_555 3_656 ?
C6 F1 F1 78.7(2) 1_555 3_656 ?
C6 F1 C3 61.77(19) 1_555 1_555 ?
C6 F1 H3 83.33(17) 1_555 1_555 ?
C6 F1 H3 154.5(3) 1_555 3_757 ?
H6 F1 H6 109.8(3) 1_555 3_656 ?
H6 F1 F1 57.15(16) 1_555 3_656 ?
H6 F1 C3 83.54(16) 1_555 1_555 ?
H6 F1 H3 105.10(13) 1_555 1_555 ?
H6 F1 H3 142.9(2) 1_555 3_757 ?
H6 F1 C4 52.9(3) 1_555 1_555 ?
H6 F1 F1 52.62(15) 3_656 3_656 ?
H6 F1 C3 164.1(3) 3_656 1_555 ?
H6 F1 H3 144.0(3) 3_656 1_555 ?
H6 F1 H3 51.53(16) 3_656 3_757 ?
H6 F1 C4 160.9(5) 3_656 1_555 ?
C3 F1 H3 122.1(3) 1_555 3_757 ?
H3 F1 H3 102.9(2) 1_555 3_757 ?
H3 F1 C4 52.2(3) 1_555 1_555 ?
H3 F1 C4 146.8(4) 3_757 1_555 ?
C6 C3 H6 102.98(6) 1_555 1_556 ?
C6 C3 C1 60.53(18) 1_555 1_555 ?
C6 C3 F1 58.71(18) 1_555 1_555 ?
C6 C3 H3 149.3(3) 1_555 1_555 ?
C6 C3 C2 90.2(3) 1_555 1_555 ?
C6 C3 H2 113.7(2) 1_555 1_555 ?
H6 C3 C1 96.52(19) 1_556 1_555 ?
H6 C3 F1 97.69(16) 1_556 1_555 ?
H6 C3 H3 79.2(2) 1_556 1_555 ?
H6 C3 C2 89.6(3) 1_556 1_555 ?
H6 C3 H2 84.0(2) 1_556 1_555 ?
H6 C3 C5 101.34(12) 1_556 1_555 ?
H6 C3 C4 101.44(13) 1_556 1_555 ?
C1 C3 F1 119.2(3) 1_555 1_555 ?
C1 C3 H3 150.2(5) 1_555 1_555 ?
C1 C3 H2 53.2(2) 1_555 1_555 ?
C1 C3 C4 89.3(3) 1_555 1_555 ?
H3 C3 C2 120.5(6) 1_555 1_555 ?
H3 C3 H2 97.0(5) 1_555 1_555 ?
H3 C3 C5 179.3(4) 1_555 1_555 ?
H3 C3 C4 120.5(3) 1_555 1_555 ?
C2 C3 C5 59.9(3) 1_555 1_555 ?
C2 C3 C4 119.0(5) 1_555 1_555 ?
H2 C3 C5 83.53(18) 1_555 1_555 ?
H2 C3 C4 142.5(4) 1_555 1_555 ?
C5 C3 C4 59.0(2) 1_555 1_555 ?
C6 H3 H6 114.47(6) 1_556 1_656 ?
C6 H3 F1 112.20(14) 1_556 1_555 ?
C6 H3 F1 126.10(17) 1_556 3_757 ?
C6 H3 C3 90.7(2) 1_556 1_555 ?
C6 H3 C2 77.29(19) 1_556 1_555 ?
C6 H3 H2 70.28(18) 1_556 1_555 ?
C6 H3 C4 103.91(7) 1_556 1_555 ?
H6 H3 H6 132.44(6) 1_556 1_656 ?
H6 H3 F1 93.82(12) 1_556 1_555 ?
H6 H3 F1 126.13(16) 1_556 3_757 ?
H6 H3 C3 81.4(2) 1_556 1_555 ?
H6 H3 C2 79.0(2) 1_556 1_555 ?
H6 H3 H2 79.26(19) 1_556 1_555 ?
H6 H3 C4 87.13(6) 1_556 1_555 ?
H6 H3 F1 129.66(13) 1_656 1_555 ?
H6 H3 F1 60.74(17) 1_656 3_757 ?
H6 H3 C3 128.1(2) 1_656 1_555 ?
H6 H3 C2 103.6(2) 1_656 1_555 ?
H6 H3 H2 86.1(2) 1_656 1_555 ?
H6 H3 C4 139.57(6) 1_656 1_555 ?
C3 H3 H2 59.6(4) 1_555 1_555 ?
C2 H3 C4 72.1(2) 1_555 1_555 ?
H2 H3 C4 95.6(2) 1_555 1_555 ?
S4 C2 C6 93.1(4) 1_555 1_555 ?
S4 C2 C3 153.0(7) 1_555 1_555 ?
S4 C2 H3 176.3(6) 1_555 1_555 ?
S4 C2 H2 87.2(10) 1_555 1_555 ?
S4 C2 C5 63.0(4) 1_555 1_555 ?
S4 C2 H5 78.7(6) 1_555 1_556 ?
S4 C2 C4 122.6(4) 1_555 1_555 ?
C6 C2 C1 60.8(2) 1_555 1_555 ?
C6 C2 C3 59.8(3) 1_555 1_555 ?
C6 C2 H3 83.14(18) 1_555 1_555 ?
C6 C2 H2 179.0(3) 1_555 1_555 ?
C6 C2 H5 110.57(11) 1_555 1_556 ?
C1 C2 C3 120.6(5) 1_555 1_555 ?
C1 C2 H3 143.9(4) 1_555 1_555 ?
C1 C2 H2 119.6(3) 1_555 1_555 ?
C1 C2 H5 91.63(16) 1_555 1_556 ?
C1 C2 C4 90.3(4) 1_555 1_555 ?
C3 C2 H2 119.8(6) 1_555 1_555 ?
C3 C2 C5 90.0(3) 1_555 1_555 ?
C3 C2 H5 109.4(3) 1_555 1_556 ?
H3 C2 H2 96.5(5) 1_555 1_555 ?
H3 C2 C5 113.3(2) 1_555 1_555 ?
H3 C2 H5 102.8(2) 1_555 1_556 ?
H3 C2 C4 53.6(2) 1_555 1_555 ?
H2 C2 C5 150.21(20) 1_555 1_555 ?
H2 C2 H5 68.58(19) 1_555 1_556 ?
H2 C2 C4 150.1(4) 1_555 1_555 ?
C5 C2 H5 102.68(6) 1_555 1_556 ?
C5 C2 C4 59.66(18) 1_555 1_555 ?
H5 C2 C4 113.18(19) 1_556 1_555 ?
S4 H2 C3 110.1(5) 1_555 1_555 ?
S4 H2 H3 133.6(6) 1_555 1_555 ?
S4 H2 C2 73.5(7) 1_555 1_555 ?
S4 H2 C5 99.4(7) 1_555 1_556 ?
S4 H2 H5 80.2(7) 1_555 1_556 ?
S4 H2 H5 118.7(8) 1_555 1_656 ?
C1 H2 C3 73.3(2) 1_555 1_555 ?
C1 H2 H3 96.7(3) 1_555 1_555 ?
C1 H2 C5 103.91(8) 1_555 1_556 ?
C1 H2 H5 85.77(6) 1_555 1_556 ?
C1 H2 H5 135.84(7) 1_555 1_656 ?
C3 H2 C5 96.31(19) 1_555 1_556 ?
C3 H2 H5 98.6(2) 1_555 1_556 ?
C3 H2 H5 111.1(2) 1_555 1_656 ?
H3 H2 C2 60.0(4) 1_555 1_555 ?
H3 H2 C5 91.21(19) 1_555 1_556 ?
H3 H2 H5 101.1(2) 1_555 1_556 ?
H3 H2 H5 94.1(2) 1_555 1_656 ?
C2 H2 C5 102.62(19) 1_555 1_556 ?
C2 H2 H5 92.7(2) 1_555 1_556 ?
C2 H2 H5 132.2(2) 1_555 1_656 ?
C5 H2 H5 118.55(6) 1_556 1_656 ?
H5 H2 H5 133.58(6) 1_556 1_656 ?
S4 C5 C6 154.4(7) 1_555 1_555 ?
S4 C5 H6 177.4(7) 1_555 1_555 ?
S4 C5 C3 94.3(4) 1_555 1_555 ?
S4 C5 C2 64.3(4) 1_555 1_555 ?
S4 C5 H2 96.4(7) 1_555 1_554 ?
S4 C5 H5 85.7(11) 1_555 1_555 ?
S4 C5 C4 124.0(4) 1_555 1_555 ?
C6 C5 C1 120.4(5) 1_555 1_555 ?
C6 C5 C3 60.0(3) 1_555 1_555 ?
C6 C5 C2 90.1(3) 1_555 1_555 ?
C6 C5 H2 89.9(3) 1_555 1_554 ?
C6 C5 H5 119.9(6) 1_555 1_555 ?
H6 C5 C1 143.6(4) 1_555 1_555 ?
H6 C5 C3 83.19(18) 1_555 1_555 ?
H6 C5 C2 113.3(2) 1_555 1_555 ?
H6 C5 H2 84.9(2) 1_555 1_554 ?
H6 C5 H5 96.8(5) 1_555 1_555 ?
H6 C5 C4 53.5(2) 1_555 1_555 ?
C1 C5 C3 60.4(2) 1_555 1_555 ?
C1 C5 H2 101.42(14) 1_555 1_554 ?
C1 C5 H5 119.7(3) 1_555 1_555 ?
C1 C5 C4 90.1(3) 1_555 1_555 ?
C3 C5 H2 101.22(12) 1_555 1_554 ?
C3 C5 H5 179.8(4) 1_555 1_555 ?
C2 C5 H2 103.45(6) 1_555 1_554 ?
C2 C5 H5 150.0(3) 1_555 1_555 ?
C2 C5 C4 59.76(18) 1_555 1_555 ?
H2 C5 H5 78.6(2) 1_554 1_555 ?
H2 C5 C4 96.31(19) 1_554 1_555 ?
H5 C5 C4 150.3(5) 1_555 1_555 ?
S4 H5 C6 111.3(6) 1_555 1_555 ?
S4 H5 H6 134.6(6) 1_555 1_555 ?
S4 H5 C2 113.0(8) 1_555 1_554 ?
S4 H5 H2 125.3(8) 1_555 1_454 ?
S4 H5 H2 94.9(8) 1_555 1_554 ?
S4 H5 C5 74.7(9) 1_555 1_555 ?
C6 H5 C1 73.4(2) 1_555 1_555 ?
C6 H5 C2 77.93(19) 1_555 1_554 ?
C6 H5 H2 102.7(2) 1_555 1_454 ?
C6 H5 H2 79.3(2) 1_555 1_554 ?
H6 H5 C1 96.7(2) 1_555 1_555 ?
H6 H5 C2 71.41(18) 1_555 1_554 ?
H6 H5 H2 85.3(2) 1_555 1_454 ?
H6 H5 H2 80.12(20) 1_555 1_554 ?
H6 H5 C5 59.9(4) 1_555 1_555 ?
C1 H5 C2 104.63(8) 1_555 1_554 ?
C1 H5 H2 138.27(6) 1_555 1_454 ?
C1 H5 H2 87.37(6) 1_555 1_554 ?
C2 H5 H2 115.28(6) 1_554 1_454 ?
C2 H5 C5 91.5(2) 1_554 1_555 ?
H2 H5 H2 133.58(6) 1_454 1_554 ?
H2 H5 C5 126.9(2) 1_454 1_555 ?
H2 H5 C5 81.7(2) 1_554 1_555 ?
C6 C4 C1 61.5(3) 1_555 1_555 ?
C6 C4 F1 118.2(5) 1_555 1_555 ?
C6 C4 C3 122.29(20) 1_555 1_555 ?
C6 C4 H3 145.79(18) 1_555 1_555 ?
C6 C4 C2 91.6(2) 1_555 1_555 ?
H6 C4 C1 84.9(2) 1_555 1_555 ?
H6 C4 F1 94.7(3) 1_555 1_555 ?
H6 C4 C3 145.76(14) 1_555 1_555 ?
H6 C4 H3 169.27(7) 1_555 1_555 ?
H6 C4 C2 115.04(18) 1_555 1_555 ?
H6 C4 C5 54.48(19) 1_555 1_555 ?
C1 C4 C3 60.8(3) 1_555 1_555 ?
C1 C4 H3 84.3(2) 1_555 1_555 ?
C3 C4 C5 91.3(2) 1_555 1_555 ?
H3 C4 C2 54.23(19) 1_555 1_555 ?
H3 C4 C5 114.8(2) 1_555 1_555 ?
C2 C4 C5 60.57(18) 1_555 1_555 ?

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
