# Electronic Supplementary Material (ESI) for RSC Applied Interfaces.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2245521'
loop_
_audit_author_name
_audit_author_address
'Vania Andre'
;Instituto Superior Tecnico
Portugal
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-11-02 downloaded from the CCDC.
;
_audit_creation_date             2022-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H8 Ag2 O6 S'
_chemical_formula_sum            'C14 H8 Ag2 O6 S'
_chemical_formula_weight         520.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.2438(3)
_cell_length_b                   24.1388(15)
_cell_length_c                   5.7764(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.179(2)
_cell_angle_gamma                90
_cell_volume                     667.03(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.87
_cell_measurement_theta_min      29.11
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            19333
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.958
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1197
_reflns_number_total             1237
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.175
_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)+(0.0191P)²+7.5291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1246
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.35968(17) 0.49457(4) 0.76880(16) 0.0674(4) Uani 1 1 d . . . . .
S1 S 0.6202(5) 0.2500 0.3622(4) 0.0241(5) Uani 1 2 d S T P . .
O3 O 0.8752(14) 0.2500 0.5904(14) 0.0339(16) Uani 1 2 d S T P . .
O4 O 0.6315(15) 0.2500 0.1155(13) 0.0355(16) Uani 1 2 d S T P . .
O2 O -0.0971(12) 0.4475(2) 0.6367(11) 0.0444(14) Uani 1 1 d . . . . .
O1 O -0.3195(11) 0.4511(2) 0.2121(11) 0.0429(13) Uani 1 1 d . . . . .
C5 C 0.4144(12) 0.3073(3) 0.3760(12) 0.0225(13) Uani 1 1 d . . . . .
C2 C 0.0737(14) 0.3922(3) 0.3985(13) 0.0280(14) Uani 1 1 d . . . . .
C3 C 0.2885(15) 0.3725(3) 0.6207(13) 0.0311(15) Uani 1 1 d . . . . .
H3 H 0.3170 0.3882 0.7763 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4596(14) 0.3295(3) 0.6097(12) 0.0277(14) Uani 1 1 d . . . . .
H4 H 0.6016 0.3159 0.7569 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0387(14) 0.3702(3) 0.1666(13) 0.0321(15) Uani 1 1 d . . . . .
H7 H -0.0992 0.3845 0.0188 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2064(14) 0.3270(3) 0.1507(13) 0.0300(15) Uani 1 1 d . . . . .
H6 H 0.1806 0.3117 -0.0051 0.036 Uiso 1 1 calc R U . . .
C1 C -0.1312(15) 0.4343(3) 0.4150(15) 0.0336(16) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0680(5) 0.0702(6) 0.0759(6) 0.0060(4) 0.0417(4) 0.0332(4)
S1 0.0210(11) 0.0237(11) 0.0268(12) 0.000 0.0091(9) 0.000
O3 0.026(3) 0.031(4) 0.042(4) 0.000 0.010(3) 0.000
O4 0.042(4) 0.044(4) 0.027(4) 0.000 0.021(3) 0.000
O2 0.049(3) 0.040(3) 0.055(4) 0.003(3) 0.031(3) 0.016(3)
O1 0.035(3) 0.041(3) 0.049(3) 0.000(3) 0.014(3) 0.015(2)
C5 0.020(3) 0.021(3) 0.027(3) 0.001(3) 0.010(3) -0.001(2)
C2 0.028(3) 0.018(3) 0.040(4) -0.001(3) 0.017(3) -0.003(3)
C3 0.038(4) 0.029(4) 0.027(3) -0.005(3) 0.015(3) 0.000(3)
C4 0.027(3) 0.032(3) 0.022(3) 0.001(3) 0.006(3) 0.003(3)
C7 0.031(4) 0.028(4) 0.029(4) 0.003(3) 0.004(3) 0.007(3)
C6 0.033(4) 0.028(3) 0.021(3) -0.001(3) 0.004(3) 0.003(3)
C1 0.032(4) 0.021(3) 0.051(5) -0.004(3) 0.020(4) -0.002(3)

_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 2.8521(17) 3_466 ?
Ag1 O2 2.152(5) . ?
Ag1 O1 2.171(5) 3_466 ?
S1 O3 1.443(7) . ?
S1 O4 1.450(7) . ?
S1 C5 1.775(6) 4_565 ?
S1 C5 1.775(6) . ?
O2 C1 1.259(9) . ?
O1 Ag1 2.171(5) 3_466 ?
O1 C1 1.251(9) . ?
C5 C4 1.380(9) . ?
C5 C6 1.396(9) . ?
C2 C3 1.400(10) . ?
C2 C7 1.382(10) . ?
C2 C1 1.510(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(9) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.391(10) . ?
C6 H6 0.9300 . ?

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
O2 Ag1 Ag1 77.43(16) . 3_466 ?
O2 Ag1 O1 163.5(2) . 3_466 ?
O1 Ag1 Ag1 86.26(15) 3_466 3_466 ?
O3 S1 O4 120.1(4) . . ?
O3 S1 C5 108.2(3) . 4_565 ?
O3 S1 C5 108.2(3) . . ?
O4 S1 C5 108.3(3) . 4_565 ?
O4 S1 C5 108.3(3) . . ?
C5 S1 C5 102.3(4) 4_565 . ?
C1 O2 Ag1 130.4(5) . . ?
C1 O1 Ag1 118.6(5) . 3_466 ?
C4 C5 S1 118.8(5) . . ?
C4 C5 C6 122.4(6) . . ?
C6 C5 S1 118.8(5) . . ?
C3 C2 C1 119.8(6) . . ?
C7 C2 C3 119.7(6) . . ?
C7 C2 C1 120.3(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C2 C7 H7 119.5 . . ?
C2 C7 C6 121.0(6) . . ?
C6 C7 H7 119.5 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 117.9(6) . . ?
C7 C6 H6 121.0 . . ?
O2 C1 C2 115.2(7) . . ?
O1 C1 O2 126.9(7) . . ?
O1 C1 C2 117.9(7) . . ?

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 O2 C1 O1 8.2(11) . . . . ?
Ag1 O2 C1 C2 -169.4(4) . . . . ?
Ag1 O1 C1 O2 -3.5(10) 3_466 . . . ?
Ag1 O1 C1 C2 174.1(4) 3_466 . . . ?
S1 C5 C4 C3 -176.8(5) . . . . ?
S1 C5 C6 C7 177.0(5) . . . . ?
O3 S1 C5 C4 -22.7(6) . . . . ?
O3 S1 C5 C6 159.4(5) . . . . ?
O4 S1 C5 C4 -154.4(5) . . . . ?
O4 S1 C5 C6 27.7(6) . . . . ?
C5 S1 C5 C4 91.3(6) 4_565 . . . ?
C5 S1 C5 C6 -86.5(6) 4_565 . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C2 C7 C6 C5 -1.2(10) . . . . ?
C3 C2 C7 C6 2.8(10) . . . . ?
C3 C2 C1 O2 -2.5(9) . . . . ?
C3 C2 C1 O1 179.7(6) . . . . ?
C4 C5 C6 C7 -0.7(10) . . . . ?
C7 C2 C3 C4 -2.5(10) . . . . ?
C7 C2 C1 O2 173.0(6) . . . . ?
C7 C2 C1 O1 -4.8(10) . . . . ?
C6 C5 C4 C3 1.0(10) . . . . ?
C1 C2 C3 C4 173.1(6) . . . . ?
C1 C2 C7 C6 -172.8(6) . . . . ?

_shelx_res_file                  
;
    shelx.res created by SHELXL-2014/7

TITL shelxt_a.res in P2(1)/m
CELL 0.71073 5.2438 24.1388 5.7764 90 114.179 90
ZERR 2 0.0003 0.0015 0.0004 0 0.002 0
LATT 1
SYMM -X,0.5+Y,-Z
SFAC C H Ag O S
UNIT 28 16 4 12 2

L.S. 50
PLAN  5
SIZE 0.04 0.08 0.16
TEMP 0
CONF
BOND $H
LIST 4
fmap 2
acta 50
more -3
MERG 2
SHEL 20 0.83
OMIT 0 0 1
OMIT -1 5 1
REM <olex2.extras>
REM <HklSrc "%.\\shelx.hkl">
REM </olex2.extras>

WGHT    0.019100    7.529100
FVAR       0.75174
AG1   3   -0.359684    0.494567    0.768802    11.00000    0.06800    0.07023 =
         0.07587    0.00601    0.04166    0.03315
S1    5    0.620182    0.250000    0.362237    10.50000    0.02104    0.02374 =
         0.02681    0.00000    0.00909    0.00000
O3    4    0.875247    0.250000    0.590395    10.50000    0.02574    0.03065 =
         0.04197    0.00000    0.01041    0.00000
O4    4    0.631454    0.250000    0.115496    10.50000    0.04155    0.04403 =
         0.02735    0.00000    0.02053    0.00000
O2    4   -0.097066    0.447459    0.636699    11.00000    0.04879    0.03965 =
         0.05480    0.00349    0.03128    0.01593
O1    4   -0.319456    0.451111    0.212104    11.00000    0.03539    0.04115 =
         0.04910    0.00044    0.01421    0.01465
C5    1    0.414423    0.307257    0.376034    11.00000    0.02048    0.02059 =
         0.02680    0.00057    0.01014   -0.00127
C2    1    0.073651    0.392179    0.398510    11.00000    0.02810    0.01816 =
         0.04038   -0.00077    0.01672   -0.00259
C3    1    0.288519    0.372460    0.620691    11.00000    0.03831    0.02945 =
         0.02686   -0.00540    0.01472    0.00023
AFIX  43
H3    2    0.316978    0.388191    0.776340    11.00000   -1.20000
AFIX   0
C4    1    0.459597    0.329462    0.609738    11.00000    0.02663    0.03168 =
         0.02152    0.00097    0.00643    0.00263
AFIX  43
H4    2    0.601565    0.315942    0.756895    11.00000   -1.20000
AFIX   0
C7    1    0.038666    0.370173    0.166602    11.00000    0.03134    0.02805 =
         0.02898    0.00331    0.00436    0.00715
AFIX  43
H7    2   -0.099164    0.384467    0.018793    11.00000   -1.20000
AFIX   0
C6    1    0.206359    0.326974    0.150719    11.00000    0.03339    0.02813 =
         0.02148   -0.00141    0.00425    0.00296
AFIX  43
H6    2    0.180625    0.311714   -0.005138    11.00000   -1.20000
AFIX   0
C1    1   -0.131200    0.434311    0.414968    11.00000    0.03152    0.02139 =
         0.05120   -0.00438    0.02017   -0.00201
HKLF 4

REM  shelxt_a.res in P2(1)/m
REM R1 =  0.0622 for    1197 Fo > 4sig(Fo)  and  0.0637 for all    1237 data
REM    109 parameters refined using      0 restraints

END

WGHT      0.0191      7.5291

REM Highest difference peak  1.254,  deepest hole -1.290,  1-sigma level  0.141
Q1    1  -0.3844  0.5104  0.6179  11.00000  0.05    1.25
Q2    1  -0.2488  0.5072  0.9304  11.00000  0.05    1.23
Q3    1   0.7276  0.2500  0.2644  10.50000  0.05    0.68
Q4    1  -0.4650  0.4595  0.7332  11.00000  0.05    0.62
Q5    1   0.7213  0.2500  0.4962  10.50000  0.05    0.61
;
_shelx_res_checksum              74358
_olex2_submission_special_instructions 'No special instructions were received'
