# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_ly-cry
_database_code_depnum_ccdc_archive 'CCDC 2052741'
loop_
_audit_author_name
_audit_author_address
'Yuan Lin'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-12-28 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_audit_creation_date             2020-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H4 Ag2 N2 O5 S'
_chemical_formula_sum            'C6 H4 Ag2 N2 O5 S'
_chemical_formula_weight         431.91
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   13.896(3)
_cell_length_b                   4.8595(11)
_cell_length_c                   15.280(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.44(3)
_cell_angle_gamma                90
_cell_volume                     960.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2350
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9340
_cell_measurement_theta_min      4.4770
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.099
_exptl_absorpt_coefficient_mu    4.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13794
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.114
_diffrn_reflns_theta_min         4.001
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       ?
_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                1965
_reflns_number_total             2573
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.038
_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)+4.1611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0796
_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:
 C2(H2), C3(H3), C6(H6), C5(H5)
;
_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 -0.21293(3) -0.03530(9) 0.33588(3) 0.04701(13) Uani 1 1 d . . . . .
Ag2 Ag 0.14719(3) 0.61817(11) 0.47723(4) 0.05544(16) Uani 1 1 d . . . . .
S1 S 0.26216(9) 0.5328(3) 0.64461(9) 0.0328(3) Uani 1 1 d . . . . .
O5 O -0.0208(3) -0.1193(8) 0.4020(3) 0.0466(9) Uani 1 1 d . . . . .
N2 N 0.0208(3) 0.1039(9) 0.4001(3) 0.0386(10) Uani 1 1 d . . . . .
O3 O 0.1172(3) 0.1169(10) 0.4314(3) 0.0594(12) Uani 1 1 d . . . . .
O2 O 0.7069(3) 0.2778(12) 0.5918(3) 0.0694(14) Uani 1 1 d . . . . .
O1 O 0.7522(3) 0.6372(12) 0.6799(4) 0.0721(14) Uani 1 1 d . . . . .
C1 C 0.3882(3) 0.5125(9) 0.6427(3) 0.0274(9) Uani 1 1 d . . . . .
N1 N 0.6891(4) 0.4624(13) 0.6379(4) 0.0532(13) Uani 1 1 d . . . . .
O4 O -0.0312(4) 0.3093(10) 0.3677(4) 0.0747(15) Uani 1 1 d . . . . .
C2 C 0.4646(3) 0.6926(10) 0.6953(3) 0.0335(10) Uani 1 1 d . . . . .
H2 H 0.4490 0.8277 0.7312 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5847(4) 0.4767(12) 0.6416(4) 0.0376(12) Uani 1 1 d . . . . .
C3 C 0.5637(4) 0.6739(12) 0.6953(4) 0.0397(12) Uani 1 1 d . . . . .
H3 H 0.6151 0.7939 0.7312 0.048 Uiso 1 1 calc R U . . .
C6 C 0.4128(4) 0.3117(11) 0.5897(4) 0.0398(12) Uani 1 1 d . . . . .
H6 H 0.3625 0.1879 0.5545 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5118(4) 0.2952(13) 0.5891(4) 0.0468(13) Uani 1 1 d . . . . .
H5 H 0.5284 0.1619 0.5532 0.056 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 Ag2 3.3452(10) 3_566 ?
Ag1 S1 2.5595(14) 3_556 ?
Ag1 S1 2.8147(16) 4_565 ?
Ag1 S1 2.5823(15) 3_566 ?
Ag1 O5 2.519(4) . ?
Ag2 Ag1 3.3453(10) 3_566 ?
Ag2 S1 2.5057(16) . ?
Ag2 O5 2.537(4) 1_565 ?
Ag2 O3 2.527(5) . ?
Ag2 O3 2.515(5) 1_565 ?
S1 Ag1 2.8146(16) 4_666 ?
S1 Ag1 2.5823(15) 3_566 ?
S1 Ag1 2.5595(14) 3_556 ?
S1 C1 1.765(4) . ?
O5 Ag2 2.537(4) 1_545 ?
O5 N2 1.234(6) . ?
N2 O3 1.248(5) . ?
N2 O4 1.226(6) . ?
O3 Ag2 2.515(5) 1_545 ?
O2 N1 1.221(7) . ?
O1 N1 1.221(7) . ?
C1 C2 1.384(6) . ?
C1 C6 1.388(7) . ?
N1 C4 1.474(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(7) . ?
C4 C3 1.360(8) . ?
C4 C5 1.362(8) . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.382(7) . ?
C5 H5 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
S1 Ag1 Ag2 47.91(3) 3_566 3_566 ?
S1 Ag1 Ag2 118.31(4) 3_556 3_566 ?
S1 Ag1 Ag2 140.84(3) 4_565 3_566 ?
S1 Ag1 S1 100.85(5) 3_556 4_565 ?
S1 Ag1 S1 141.85(5) 3_556 3_566 ?
S1 Ag1 S1 100.29(4) 3_566 4_565 ?
O5 Ag1 Ag2 80.62(9) . 3_566 ?
O5 Ag1 S1 97.31(10) . 4_565 ?
O5 Ag1 S1 113.18(9) . 3_566 ?
O5 Ag1 S1 95.13(9) . 3_556 ?
S1 Ag2 Ag1 49.89(4) . 3_566 ?
S1 Ag2 O5 133.12(10) . 1_565 ?
S1 Ag2 O3 95.89(11) . . ?
S1 Ag2 O3 115.02(11) . 1_565 ?
O5 Ag2 Ag1 90.06(9) 1_565 3_566 ?
O3 Ag2 Ag1 141.89(11) . 3_566 ?
O3 Ag2 Ag1 67.65(10) 1_565 3_566 ?
O3 Ag2 O5 50.04(12) 1_565 1_565 ?
O3 Ag2 O5 109.14(13) . 1_565 ?
O3 Ag2 O3 149.08(19) 1_565 . ?
Ag1 S1 Ag1 141.85(5) 3_556 3_566 ?
Ag1 S1 Ag1 79.24(4) 3_566 4_666 ?
Ag1 S1 Ag1 79.62(4) 3_556 4_666 ?
Ag2 S1 Ag1 82.20(4) . 3_566 ?
Ag2 S1 Ag1 148.18(5) . 4_666 ?
Ag2 S1 Ag1 100.22(5) . 3_556 ?
C1 S1 Ag1 111.18(16) . 3_566 ?
C1 S1 Ag1 104.95(16) . 3_556 ?
C1 S1 Ag1 105.73(15) . 4_666 ?
C1 S1 Ag2 105.00(15) . . ?
Ag1 O5 Ag2 158.15(17) . 1_545 ?
N2 O5 Ag1 106.5(3) . . ?
N2 O5 Ag2 95.2(3) . 1_545 ?
O5 N2 O3 118.8(5) . . ?
O4 N2 O5 120.9(5) . . ?
O4 N2 O3 120.3(5) . . ?
Ag2 O3 Ag2 149.08(19) 1_545 . ?
N2 O3 Ag2 101.5(3) . . ?
N2 O3 Ag2 95.9(3) . 1_545 ?
C2 C1 S1 120.7(4) . . ?
C2 C1 C6 118.9(4) . . ?
C6 C1 S1 120.4(4) . . ?
O2 N1 C4 117.8(6) . . ?
O1 N1 O2 123.8(5) . . ?
O1 N1 C4 118.4(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C3 C4 N1 119.2(5) . . ?
C3 C4 C5 122.3(5) . . ?
C5 C4 N1 118.5(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 H3 120.6 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(5) . . ?
C5 C6 H6 119.9 . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?

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 C2 -134.2(4) 3_556 . . . ?
Ag1 S1 C1 C2 -51.0(4) 4_666 . . . ?
Ag1 S1 C1 C2 33.4(4) 3_566 . . . ?
Ag1 S1 C1 C6 44.6(4) 3_556 . . . ?
Ag1 S1 C1 C6 127.8(4) 4_666 . . . ?
Ag1 S1 C1 C6 -147.9(4) 3_566 . . . ?
Ag1 O5 N2 O3 178.6(4) . . . . ?
Ag1 O5 N2 O4 -1.8(6) . . . . ?
Ag2 S1 C1 C2 120.7(4) . . . . ?
Ag2 S1 C1 C6 -60.6(4) . . . . ?
Ag2 O5 N2 O3 0.2(5) 1_545 . . . ?
Ag2 O5 N2 O4 179.8(5) 1_545 . . . ?
S1 C1 C2 C3 178.9(4) . . . . ?
S1 C1 C6 C5 -179.5(4) . . . . ?
O5 N2 O3 Ag2 -0.2(5) . . . 1_545 ?
O5 N2 O3 Ag2 -154.5(4) . . . . ?
O2 N1 C4 C3 177.6(5) . . . . ?
O2 N1 C4 C5 -4.0(7) . . . . ?
O1 N1 C4 C3 -3.4(8) . . . . ?
O1 N1 C4 C5 175.0(5) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C1 C6 C5 C4 0.5(9) . . . . ?
N1 C4 C3 C2 177.5(5) . . . . ?
N1 C4 C5 C6 -178.1(5) . . . . ?
O4 N2 O3 Ag2 25.8(6) . . . . ?
O4 N2 O3 Ag2 -179.8(4) . . . 1_545 ?
C2 C1 C6 C5 -0.7(8) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C6 C1 C2 C3 0.1(7) . . . . ?
C5 C4 C3 C2 -0.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
