# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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-PTSA-100k
_database_code_depnum_ccdc_archive 'CCDC 2348216'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C64 H24 Ag12 Na4 O48 S16)'
_chemical_formula_sum            'C16 H6 Ag3 Na O12 S4'
_chemical_formula_weight         865.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOSAg
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.50180(18)
_cell_length_b                   13.45056(17)
_cell_length_c                   11.34272(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.2065(11)
_cell_angle_gamma                90
_cell_volume                     2059.90(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8610
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.5230
_cell_measurement_theta_min      4.5960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10128
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.924
_diffrn_reflns_theta_min         4.640
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  58.00   0.50    0.05    --  103.25   0.00 -90.00   50
  2  ω     75.00 175.00   0.50    0.05    --  103.25   0.00 -90.00  200
  3  ω    102.00 166.00   0.50    0.05    --  103.25  45.00 -60.00  128
  4  ω    105.00 166.00   0.50    0.05    --  103.25  45.00 -30.00  122
  5  ω     34.00 172.00   0.50    0.05    --  103.25   0.00 120.00  276
  6  ω     34.00 103.00   0.50    0.05    --  103.25 -94.00 150.00  138
  7  ω     32.00  80.00   0.50    0.05    --  103.25 -94.00 120.00   96
  8  ω     46.00 111.00   0.50    0.05    --  103.25-125.00 120.00  130
  9  ω     36.00  74.00   0.50    0.05    --  103.25 -94.00  60.00   76
 10  ω     64.00 115.00   0.50    0.05    --  103.25-132.00  -2.30  102
 11  ω     38.00  95.00   0.50    0.05    --  103.25 -94.00   0.00  114
 12  ω     78.00 111.00   0.50    0.05    --  103.25-125.00-180.00   66
 13  ω     56.00 101.00   0.50    0.05    --  103.25 -94.00-150.00   90
 14  ω     43.00  75.00   0.50    0.05    --  103.25 -61.00-180.00   64
 15  ω     33.00  69.00   0.50    0.05    --  103.25 -61.00   0.00   72
 16  ω     32.00  73.00   0.50    0.05    --  103.25 -61.00 150.00   82
 17  ω    -17.00   9.00   0.50    0.05    --  -48.70  19.00 -60.00   52
 18  ω    -61.00 -36.00   0.50    0.05    --  -48.70  57.00-150.00   50
 19  ω    -32.00  25.00   0.50    0.05    --  -48.70  37.00-150.00  114
 20  ω     -3.00  22.00   0.50    0.05    --  -48.70  57.00-150.00   50
 21  ω    -58.00  22.00   0.50    0.05    --  -48.70  57.00 -30.00  160
 22  ω    -38.00  18.00   0.50    0.05    --  -48.70  37.00  90.00  112
 23  ω    -60.00 -35.00   0.50    0.05    -- -101.00  61.00   0.00   50
 24  ω    -58.00 -32.00   0.50    0.05    -- -101.00 125.00  30.00   52
 25  ω   -110.00 -83.00   0.50    0.05    -- -101.00 125.00  30.00   54
 26  ω   -112.00 -82.00   0.50    0.05    -- -101.00 125.00  90.00   60
 27  ω   -102.00 -77.00   0.50    0.05    -- -101.00  77.00  60.00   50
 28  ω   -126.00 -45.00   0.50    0.05    -- -101.00 144.00-141.66  162
 29  ω    -73.00 -42.00   0.50    0.05    -- -101.00 125.00-150.00   62
 30  ω   -107.00 -82.00   0.50    0.05    -- -101.00 125.00-150.00   50
 31  ω   -167.00-132.00   0.50    0.05    -- -101.00 -94.00-180.00   70
 32  ω   -123.00 -97.00   0.50    0.05    -- -101.00 -94.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0597742500
_diffrn_orient_matrix_UB_12      -0.0905536500
_diffrn_orient_matrix_UB_13      -0.0427759000
_diffrn_orient_matrix_UB_21      0.0936295000
_diffrn_orient_matrix_UB_22      0.0422435000
_diffrn_orient_matrix_UB_23      0.0596932000
_diffrn_orient_matrix_UB_31      -0.0260448000
_diffrn_orient_matrix_UB_32      -0.0560120000
_diffrn_orient_matrix_UB_33      0.1142411000
_diffrn_oxdiff_digest_frames     
;
0127596fe869635348ffe1a3bfd4a0316d000509e9d
;
_diffrn_oxdiff_digest_hkl        
;
01fb831ddf7a618815fb1a5600a5b338f5e250
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2043
_reflns_number_total             2068
_reflns_odcompleteness_completeness 99.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.789
_refine_diff_density_min         -2.456
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+38.4060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0972
_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), C5(H5), C6(H6)
;
_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 0.81625(3) 0.49029(3) 1.01333(3) 0.01639(15) Uani 1 1 d . . . . .
Ag2 Ag 0.750000 0.750000 1.000000 0.0295(2) Uani 1 2 d S T P . .
S1 S 0.73683(8) 0.59712(8) 0.77589(9) 0.0053(2) Uani 1 1 d . . . . .
S2 S 0.49744(8) 0.84470(7) 0.53173(9) 0.0056(2) Uani 1 1 d . . . . .
Na1 Na 0.500000 1.02609(18) 0.750000 0.0050(5) Uani 1 2 d S T P . .
O1 O 0.7000(2) 0.5424(3) 0.8781(3) 0.0134(7) Uani 1 1 d . . . . .
O2 O 0.7668(3) 0.6982(3) 0.8044(3) 0.0131(7) Uani 1 1 d . . . . .
O3 O 0.8135(2) 0.5413(3) 0.7141(3) 0.0097(6) Uani 1 1 d . . . . .
O4 O 0.5593(3) 0.9078(2) 0.6070(3) 0.0104(7) Uani 1 1 d . . . . .
O5 O 0.3929(2) 0.8499(3) 0.5657(3) 0.0135(7) Uani 1 1 d . . . . .
O6 O 0.5129(3) 0.8635(2) 0.4079(3) 0.0115(7) Uani 1 1 d . . . . .
C1 C 0.6367(3) 0.6097(3) 0.6752(4) 0.0069(8) Uani 1 1 d . . . . .
C2 C 0.6063(4) 0.7054(3) 0.6472(4) 0.0097(9) Uani 1 1 d . . . . .
H2 H 0.634199 0.760609 0.687659 0.012 Uiso 1 1 calc R . . . .
C3 C 0.5353(3) 0.7207(3) 0.5601(4) 0.0071(8) Uani 1 1 d . . . . .
C4 C 0.4946(3) 0.6403(3) 0.4965(4) 0.0056(8) Uani 1 1 d . . . . .
C5 C 0.4270(3) 0.6537(3) 0.3996(4) 0.0067(8) Uani 1 1 d . . . . .
H5 H 0.411878 0.719101 0.373503 0.008 Uiso 1 1 calc R . . . .
C6 C 0.3842(3) 0.5746(3) 0.3445(4) 0.0068(8) Uani 1 1 d . . . . .
H6 H 0.338663 0.585909 0.281940 0.008 Uiso 1 1 calc R . . . .
C7 C 0.4066(3) 0.4743(3) 0.3791(4) 0.0049(8) Uani 1 1 d . . . . .
C8 C 0.5216(3) 0.5416(3) 0.5298(4) 0.0046(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Na1 3.6554(4) 7_667 ?
Ag1 O1 2.300(3) . ?
Ag1 O3 2.316(3) 6_566 ?
Ag1 O4 2.436(3) 4_646 ?
Ag1 O5 2.457(4) 8_566 ?
Ag2 O2 2.338(3) 7_667 ?
Ag2 O2 2.338(3) . ?
Ag2 O5 2.464(3) 8_566 ?
Ag2 O5 2.464(3) 2_656 ?
S1 O1 1.462(3) . ?
S1 O2 1.454(3) . ?
S1 O3 1.461(3) . ?
S1 C1 1.775(5) . ?
S2 O4 1.464(3) . ?
S2 O5 1.466(3) . ?
S2 O6 1.443(3) . ?
S2 C3 1.774(4) . ?
Na1 O3 2.557(3) 3_455 ?
Na1 O3 2.557(3) 4_656 ?
Na1 O4 2.411(4) . ?
Na1 O4 2.411(4) 2_656 ?
Na1 O6 2.333(4) 5_676 ?
Na1 O6 2.333(4) 6_576 ?
C1 C2 1.387(6) . ?
C1 C7 1.412(6) 5_666 ?
C2 H2 0.9500 . ?
C2 C3 1.390(6) . ?
C3 C4 1.410(6) . ?
C4 C5 1.437(6) . ?
C4 C8 1.427(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.437(6) . ?
C7 C8 1.430(6) 5_666 ?
C8 C8 1.430(8) 5_666 ?

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
O1 Ag1 Na1 165.42(11) . 7_667 ?
O1 Ag1 O3 134.28(12) . 6_566 ?
O1 Ag1 O4 103.61(12) . 4_646 ?
O1 Ag1 O5 100.39(13) . 8_566 ?
O3 Ag1 Na1 43.96(8) 6_566 7_667 ?
O3 Ag1 O4 118.73(11) 6_566 4_646 ?
O3 Ag1 O5 86.03(12) 6_566 8_566 ?
O4 Ag1 Na1 85.22(8) 4_646 7_667 ?
O4 Ag1 O5 104.09(11) 4_646 8_566 ?
O5 Ag1 Na1 65.86(9) 8_566 7_667 ?
O2 Ag2 O2 180.00(17) 7_667 . ?
O2 Ag2 O5 92.63(12) . 8_566 ?
O2 Ag2 O5 87.37(12) . 2_656 ?
O2 Ag2 O5 92.63(12) 7_667 2_656 ?
O2 Ag2 O5 87.37(12) 7_667 8_566 ?
O5 Ag2 O5 180.0 8_566 2_656 ?
O1 S1 C1 107.3(2) . . ?
O2 S1 O1 112.9(2) . . ?
O2 S1 O3 113.0(2) . . ?
O2 S1 C1 105.3(2) . . ?
O3 S1 O1 111.5(2) . . ?
O3 S1 C1 106.3(2) . . ?
O4 S2 O5 111.5(2) . . ?
O4 S2 C3 106.0(2) . . ?
O5 S2 C3 105.9(2) . . ?
O6 S2 O4 112.5(2) . . ?
O6 S2 O5 113.0(2) . . ?
O6 S2 C3 107.3(2) . . ?
Ag1 Na1 Ag1 173.09(8) 8_465 7_667 ?
O3 Na1 Ag1 38.97(7) 3_455 8_465 ?
O3 Na1 Ag1 141.92(7) 4_656 8_465 ?
O3 Na1 Ag1 141.92(7) 3_455 7_667 ?
O3 Na1 Ag1 38.97(7) 4_656 7_667 ?
O3 Na1 O3 170.84(19) 4_656 3_455 ?
O4 Na1 Ag1 103.17(9) . 7_667 ?
O4 Na1 Ag1 72.10(8) . 8_465 ?
O4 Na1 Ag1 72.10(8) 2_656 7_667 ?
O4 Na1 Ag1 103.17(9) 2_656 8_465 ?
O4 Na1 O3 105.95(12) . 3_455 ?
O4 Na1 O3 105.95(12) 2_656 4_656 ?
O4 Na1 O3 80.25(11) . 4_656 ?
O4 Na1 O3 80.25(11) 2_656 3_455 ?
O4 Na1 O4 97.39(18) . 2_656 ?
O6 Na1 Ag1 54.98(9) 6_576 7_667 ?
O6 Na1 Ag1 130.59(10) 5_676 7_667 ?
O6 Na1 Ag1 130.59(10) 6_576 8_465 ?
O6 Na1 Ag1 54.98(9) 5_676 8_465 ?
O6 Na1 O3 75.89(12) 6_576 4_656 ?
O6 Na1 O3 98.17(12) 6_576 3_455 ?
O6 Na1 O3 75.89(12) 5_676 3_455 ?
O6 Na1 O3 98.17(12) 5_676 4_656 ?
O6 Na1 O4 85.88(12) 5_676 . ?
O6 Na1 O4 155.87(12) 6_576 . ?
O6 Na1 O4 155.87(12) 5_676 2_656 ?
O6 Na1 O4 85.88(12) 6_576 2_656 ?
O6 Na1 O6 100.88(19) 6_576 5_676 ?
S1 O1 Ag1 116.68(19) . . ?
S1 O2 Ag2 117.5(2) . . ?
Ag1 O3 Na1 97.07(11) 6_565 3_545 ?
S1 O3 Ag1 125.4(2) . 6_565 ?
S1 O3 Na1 131.59(19) . 3_545 ?
S2 O4 Ag1 109.29(19) . 4_656 ?
S2 O4 Na1 125.8(2) . . ?
Na1 O4 Ag1 107.92(13) . 4_656 ?
Ag1 O5 Ag2 94.32(12) 8_465 2_656 ?
S2 O5 Ag1 112.53(19) . 8_465 ?
S2 O5 Ag2 130.4(2) . 2_656 ?
S2 O6 Na1 148.0(2) . 5_676 ?
C2 C1 S1 117.3(3) . . ?
C2 C1 C7 121.4(4) . 5_666 ?
C7 C1 S1 121.2(3) 5_666 . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 S2 117.7(3) . . ?
C2 C3 C4 121.1(4) . . ?
C4 C3 S2 121.2(3) . . ?
C3 C4 C5 122.6(4) . . ?
C3 C4 C8 118.7(4) . . ?
C8 C4 C5 118.7(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C1 C7 C6 123.1(4) 5_666 . ?
C1 C7 C8 118.3(4) 5_666 5_666 ?
C8 C7 C6 118.6(4) 5_666 . ?
C4 C8 C7 120.1(4) . 5_666 ?
C4 C8 C8 119.9(5) . 5_666 ?
C7 C8 C8 120.0(5) 5_666 5_666 ?

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
S1 C1 C2 C3 173.4(4) . . . . ?
S2 C3 C4 C5 5.2(6) . . . . ?
S2 C3 C4 C8 -174.8(3) . . . . ?
O1 S1 O2 Ag2 -0.1(3) . . . . ?
O1 S1 O3 Ag1 129.4(2) . . . 6_565 ?
O1 S1 O3 Na1 -84.1(3) . . . 3_545 ?
O1 S1 C1 C2 119.0(4) . . . . ?
O1 S1 C1 C7 -64.5(4) . . . 5_666 ?
O2 S1 O1 Ag1 -74.0(3) . . . . ?
O2 S1 O3 Ag1 -102.2(3) . . . 6_565 ?
O2 S1 O3 Na1 44.3(3) . . . 3_545 ?
O2 S1 C1 C2 -1.6(4) . . . . ?
O2 S1 C1 C7 175.0(4) . . . 5_666 ?
O3 S1 O1 Ag1 54.4(3) . . . . ?
O3 S1 O2 Ag2 -127.8(2) . . . . ?
O3 S1 C1 C2 -121.7(4) . . . . ?
O3 S1 C1 C7 54.9(4) . . . 5_666 ?
O4 S2 O5 Ag1 71.9(2) . . . 8_465 ?
O4 S2 O5 Ag2 -170.8(2) . . . 2_656 ?
O4 S2 O6 Na1 -65.3(5) . . . 5_676 ?
O4 S2 C3 C2 4.0(4) . . . . ?
O4 S2 C3 C4 -176.1(4) . . . . ?
O5 S2 O4 Ag1 -139.81(19) . . . 4_656 ?
O5 S2 O4 Na1 -9.0(3) . . . . ?
O5 S2 O6 Na1 62.1(5) . . . 5_676 ?
O5 S2 C3 C2 -114.7(4) . . . . ?
O5 S2 C3 C4 65.3(4) . . . . ?
O6 S2 O4 Ag1 -11.7(2) . . . 4_656 ?
O6 S2 O4 Na1 119.1(2) . . . . ?
O6 S2 O5 Ag1 -56.0(2) . . . 8_465 ?
O6 S2 O5 Ag2 61.4(3) . . . 2_656 ?
O6 S2 C3 C2 124.4(4) . . . . ?
O6 S2 C3 C4 -55.7(4) . . . . ?
C1 S1 O1 Ag1 170.3(2) . . . . ?
C1 S1 O2 Ag2 116.7(2) . . . . ?
C1 S1 O3 Ag1 12.9(3) . . . 6_565 ?
C1 S1 O3 Na1 159.3(2) . . . 3_545 ?
C1 C2 C3 S2 178.2(4) . . . . ?
C1 C2 C3 C4 -1.7(7) . . . . ?
C2 C3 C4 C5 -174.9(4) . . . . ?
C2 C3 C4 C8 5.2(7) . . . . ?
C3 S2 O4 Ag1 105.4(2) . . . 4_656 ?
C3 S2 O4 Na1 -123.8(2) . . . . ?
C3 S2 O5 Ag1 -173.24(19) . . . 8_465 ?
C3 S2 O5 Ag2 -55.9(3) . . . 2_656 ?
C3 S2 O6 Na1 178.5(4) . . . 5_676 ?
C3 C4 C5 C6 -175.9(4) . . . . ?
C3 C4 C8 C7 -4.0(6) . . . 5_666 ?
C3 C4 C8 C8 177.4(5) . . . 5_666 ?
C4 C5 C6 C7 -1.5(7) . . . . ?
C5 C4 C8 C7 176.1(4) . . . 5_666 ?
C5 C4 C8 C8 -2.5(7) . . . 5_666 ?
C5 C6 C7 C1 179.5(4) . . . 5_666 ?
C5 C6 C7 C8 -2.5(7) . . . 5_666 ?
C7 C1 C2 C3 -3.1(7) 5_666 . . . ?
C8 C4 C5 C6 4.0(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.201 0.177 0.400 9.6 2.7 ?
2 0.201 0.823 0.900 9.6 2.2 ?
3 0.299 0.323 0.600 9.6 0.0 ?
4 0.299 0.677 0.100 9.6 1.2 ?
5 0.701 0.323 0.900 9.6 2.2 ?
6 0.701 0.677 0.400 9.6 2.7 ?
7 0.799 0.177 0.100 9.6 1.2 ?
8 0.799 0.823 0.600 9.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.616
_oxdiff_exptl_absorpt_empirical_full_min 0.744
####################################################################### 
# 
# 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-PTSA-200k
_database_code_depnum_ccdc_archive 'CCDC 2348218'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C64 H24 Ag12 Na4 O48 S16)'
_chemical_formula_sum            'C16 H6 Ag3 Na O12 S4'
_chemical_formula_weight         865.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOSAgNa
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.54901(18)
_cell_length_b                   13.44746(18)
_cell_length_c                   11.35488(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.3637(11)
_cell_angle_gamma                90
_cell_volume                     2068.82(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9197
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      74.2710
_cell_measurement_theta_min      4.5850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11105
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.974
_diffrn_reflns_theta_min         4.633
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.0(1)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 173.00   0.50    0.05    --  103.25  45.00  90.00  162
  2  ω    110.00 176.00   0.50    0.05    --  103.25  61.00   0.00  132
  3  ω     94.00 173.00   0.50    0.05    --  103.25  45.00 -30.00  158
  4  ω    124.00 168.00   0.50    0.05    --  103.25  30.00-150.00   88
  5  ω    -15.00  18.00   0.50    0.05    --  -48.70  19.00-150.00   66
  6  ω    -28.00  24.00   0.50    0.05    --  -48.70  37.00-120.00  104
  7  ω    -58.00  -3.00   0.50    0.05    --  -48.70  57.00   0.00  110
  8  ω    -23.00  27.00   0.50    0.05    --  -48.70  19.00 120.00  100
  9  ω    -38.00  -3.00   0.50    0.05    --  -48.70  37.00 150.00   70
 10  ω    -61.00 -31.00   0.50    0.05    -- -101.00  61.00  60.00   60
 11  ω   -111.00 -85.00   0.50    0.05    -- -101.00 125.00  90.00   52
 12  ω   -112.00 -70.00   0.50    0.05    -- -101.00 125.00  60.00   84
 13  ω    -67.00 -29.00   0.50    0.05    -- -101.00 125.00  60.00   76
 14  ω   -108.00 -72.00   0.50    0.05    -- -101.00 125.00-120.00   72
 15  ω   -127.00-102.00   0.50    0.05    -- -101.00 147.00-163.05   50
 16  ω    -81.00 -38.00   0.50    0.05    -- -101.00 147.00-163.05   86
 17  ω   -173.00 -95.00   0.50    0.05    -- -101.00 -45.00-180.00  156
 18  ω   -162.00 -92.00   0.50    0.05    -- -101.00 -77.00 -60.00  140
 19  ω   -120.00 -75.00   0.50    0.05    --  -48.70-125.00  30.00   90
 20  ω   -106.00 -76.00   0.50    0.05    --  -48.70-125.00 -60.00   60
 21  ω     35.00  67.00   0.50    0.05    --  103.25 -61.00-180.00   64
 22  ω    113.00 139.00   0.50    0.05    --  103.25 125.00-120.00   52
 23  ω     80.00 106.00   0.50    0.05    --  103.25 125.00-120.00   52
 24  ω     81.00 107.00   0.50    0.05    --  103.25 -77.00 -30.00   52
 25  ω     32.00  73.00   0.50    0.05    --  103.25 -61.00 -30.00   82
 26  ω     22.00  61.00   0.50    0.05    --   48.70-125.00  30.00   78
 27  ω     70.00  95.00   0.50    0.05    --   48.70-125.00  30.00   50
 28  ω     80.00 111.00   0.50    0.05    --  103.25-125.00  90.00   62
 29  ω     31.00  76.00   0.50    0.05    --  103.25-125.00  90.00   90
 30  ω     31.00 102.00   0.50    0.05    --  103.25 -94.00 -60.00  142
 31  ω     31.00  98.00   0.50    0.05    --  103.25 -94.00-180.00  134
 32  ω     31.00  78.00   0.50    0.05    --  103.25-125.00-180.00   94
 33  ω     81.00 110.00   0.50    0.05    --  103.25-125.00-180.00   58
 34  ω     47.00 105.00   0.50    0.05    --  103.25 -94.00-120.00  116
 35  ω     54.00  99.00   0.50    0.05    --  103.25 -94.00 -30.00   90
 36  ω     44.00  92.00   0.50    0.05    --  103.25 -94.00 120.00   96
 37  ω     70.00  98.00   0.50    0.05    --  103.25 -94.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0749128000
_diffrn_orient_matrix_UB_12      -0.0808388000
_diffrn_orient_matrix_UB_13      -0.0346669000
_diffrn_orient_matrix_UB_21      0.0826374000
_diffrn_orient_matrix_UB_22      0.0582056000
_diffrn_orient_matrix_UB_23      0.0633701000
_diffrn_orient_matrix_UB_31      -0.0221016000
_diffrn_orient_matrix_UB_32      -0.0565472000
_diffrn_orient_matrix_UB_33      0.1148716000
_diffrn_oxdiff_digest_frames     
;
01066d0cc5475455b5750fbb61bc6bddee0010088e1
;
_diffrn_oxdiff_digest_hkl        
;
0115f644a80af92ae718326192ec16cabd9b03
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2028
_reflns_number_total             2077
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.694
_refine_diff_density_min         -2.470
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.056
_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)+(0.0598P)²+31.2699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1057
_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), C7(H7), C8(H8)
;
_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 0.81603(3) 0.50966(3) 1.01343(3) 0.02524(16) Uani 1 1 d . . . . .
Ag2 Ag 0.750000 0.250000 1.000000 0.0493(3) Uani 1 2 d S T P . .
S1 S 0.73649(8) 0.40287(8) 0.77584(9) 0.0098(2) Uani 1 1 d . . . . .
S2 S 0.49773(8) 0.15529(7) 0.53175(10) 0.0102(2) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.02625(19) 0.250000 0.0116(5) Uani 1 2 d S T P . .
O1 O 0.7003(3) 0.4581(3) 0.8775(3) 0.0209(8) Uani 1 1 d . . . . .
O2 O 0.7662(3) 0.3022(3) 0.8047(3) 0.0219(8) Uani 1 1 d . . . . .
O3 O 0.8130(2) 0.4583(3) 0.7138(3) 0.0162(7) Uani 1 1 d . . . . .
O4 O 0.5133(3) 0.1367(3) 0.4083(3) 0.0213(8) Uani 1 1 d . . . . .
O5 O 0.3939(3) 0.1500(3) 0.5647(4) 0.0222(8) Uani 1 1 d . . . . .
O6 O 0.5592(3) 0.0925(2) 0.6071(3) 0.0178(7) Uani 1 1 d . . . . .
C1 C 0.6363(3) 0.3908(3) 0.6749(4) 0.0111(9) Uani 1 1 d . . . . .
C2 C 0.6058(4) 0.2950(3) 0.6472(4) 0.0140(9) Uani 1 1 d . . . . .
H2 H 0.633370 0.239840 0.688098 0.017 Uiso 1 1 calc R . . . .
C3 C 0.5353(3) 0.2795(3) 0.5600(4) 0.0111(9) Uani 1 1 d . . . . .
C4 C 0.4948(3) 0.3599(3) 0.4966(4) 0.0095(9) Uani 1 1 d . . . . .
C5 C 0.5217(3) 0.4585(3) 0.5299(4) 0.0081(8) Uani 1 1 d . . . . .
C6 C 0.5930(3) 0.4744(3) 0.6206(4) 0.0085(8) Uani 1 1 d . . . . .
C7 C 0.6154(3) 0.5749(3) 0.6553(4) 0.0119(9) Uani 1 1 d . . . . .
H7 H 0.660866 0.586308 0.717912 0.014 Uiso 1 1 calc R . . . .
C8 C 0.5727(3) 0.6535(3) 0.6002(4) 0.0115(9) Uani 1 1 d . . . . .
H8 H 0.587866 0.718954 0.626184 0.014 Uiso 1 1 calc R . . . .


_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 Na1 3.6597(4) 3_556 ?
Ag1 O1 2.301(3) . ?
Ag1 O3 2.317(3) 6_566 ?
Ag1 O5 2.460(4) 8_556 ?
Ag1 O6 2.450(4) 4_656 ?
Ag2 O2 2.337(4) 7_657 ?
Ag2 O2 2.337(4) . ?
Ag2 O5 2.476(4) 8_556 ?
Ag2 O5 2.476(4) 2_656 ?
S1 O1 1.460(4) . ?
S1 O2 1.450(4) . ?
S1 O3 1.461(3) . ?
S1 C1 1.779(5) . ?
S2 O4 1.441(4) . ?
S2 O5 1.460(4) . ?
S2 O6 1.460(3) . ?
S2 C3 1.775(4) . ?
Na1 O3 2.572(3) 7_656 ?
Na1 O3 2.572(3) 8_455 ?
Na1 O4 2.337(4) 2_655 ?
Na1 O4 2.337(4) . ?
Na1 O6 2.416(4) 6 ?
Na1 O6 2.416(4) 5_656 ?
C1 C2 1.388(7) . ?
C1 C6 1.408(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(7) . ?
C3 C4 1.409(6) . ?
C4 C5 1.426(6) . ?
C4 C8 1.437(6) 5_666 ?
C5 C5 1.431(8) 5_666 ?
C5 C6 1.423(6) . ?
C6 C7 1.440(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.356(6) . ?
C8 H8 0.9500 . ?

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
O1 Ag1 Na1 165.72(11) . 3_556 ?
O1 Ag1 O3 134.35(13) . 6_566 ?
O1 Ag1 O5 100.67(14) . 8_556 ?
O1 Ag1 O6 103.41(12) . 4_656 ?
O3 Ag1 Na1 44.26(8) 6_566 3_556 ?
O3 Ag1 O5 86.57(13) 6_566 8_556 ?
O3 Ag1 O6 118.74(12) 6_566 4_656 ?
O5 Ag1 Na1 65.83(10) 8_556 3_556 ?
O6 Ag1 Na1 85.03(8) 4_656 3_556 ?
O6 Ag1 O5 103.45(12) 4_656 8_556 ?
O2 Ag2 O2 180.0 7_657 . ?
O2 Ag2 O5 87.71(13) 7_657 8_556 ?
O2 Ag2 O5 92.29(13) . 8_556 ?
O2 Ag2 O5 87.71(13) . 2_656 ?
O2 Ag2 O5 92.29(13) 7_657 2_656 ?
O5 Ag2 O5 180.0 8_556 2_656 ?
O1 S1 O3 111.4(2) . . ?
O1 S1 C1 107.3(2) . . ?
O2 S1 O1 113.0(2) . . ?
O2 S1 O3 112.8(2) . . ?
O2 S1 C1 105.7(2) . . ?
O3 S1 C1 106.1(2) . . ?
O4 S2 O5 112.8(2) . . ?
O4 S2 O6 112.6(2) . . ?
O4 S2 C3 107.2(2) . . ?
O5 S2 C3 106.0(2) . . ?
O6 S2 O5 111.6(2) . . ?
O6 S2 C3 106.1(2) . . ?
Ag1 Na1 Ag1 173.01(8) 3_444 4_646 ?
O3 Na1 Ag1 141.96(8) 8_455 4_646 ?
O3 Na1 Ag1 141.96(8) 7_656 3_444 ?
O3 Na1 Ag1 38.95(8) 7_656 4_646 ?
O3 Na1 Ag1 38.95(8) 8_455 3_444 ?
O3 Na1 O3 170.7(2) 7_656 8_455 ?
O4 Na1 Ag1 130.67(11) 2_655 4_646 ?
O4 Na1 Ag1 130.67(11) . 3_444 ?
O4 Na1 Ag1 54.95(10) 2_655 3_444 ?
O4 Na1 Ag1 54.95(10) . 4_646 ?
O4 Na1 O3 98.17(13) 2_655 7_656 ?
O4 Na1 O3 98.17(13) . 8_455 ?
O4 Na1 O3 75.82(13) 2_655 8_455 ?
O4 Na1 O3 75.82(13) . 7_656 ?
O4 Na1 O4 101.1(2) . 2_655 ?
O4 Na1 O6 155.73(13) 2_655 5_656 ?
O4 Na1 O6 85.86(12) . 5_656 ?
O4 Na1 O6 85.86(12) 2_655 6 ?
O4 Na1 O6 155.73(13) . 6 ?
O6 Na1 Ag1 103.00(9) 5_656 3_444 ?
O6 Na1 Ag1 103.01(9) 6 4_646 ?
O6 Na1 Ag1 72.21(8) 5_656 4_646 ?
O6 Na1 Ag1 72.21(8) 6 3_444 ?
O6 Na1 O3 80.20(12) 6 7_656 ?
O6 Na1 O3 106.08(12) 5_656 7_656 ?
O6 Na1 O3 80.20(12) 5_656 8_455 ?
O6 Na1 O3 106.08(12) 6 8_455 ?
O6 Na1 O6 97.31(19) 6 5_656 ?
S1 O1 Ag1 116.9(2) . . ?
S1 O2 Ag2 117.9(2) . . ?
Ag1 O3 Na1 96.79(12) 6_565 7_656 ?
S1 O3 Ag1 125.8(2) . 6_565 ?
S1 O3 Na1 131.7(2) . 7_656 ?
S2 O4 Na1 147.9(2) . . ?
Ag1 O5 Ag2 93.91(13) 8_455 2_656 ?
S2 O5 Ag1 113.2(2) . 8_455 ?
S2 O5 Ag2 131.0(2) . 2_656 ?
S2 O6 Ag1 109.2(2) . 4_646 ?
S2 O6 Na1 125.8(2) . 5_656 ?
Na1 O6 Ag1 107.95(13) 5_656 4_646 ?
C2 C1 S1 117.1(3) . . ?
C2 C1 C6 121.3(4) . . ?
C6 C1 S1 121.5(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 S2 117.8(3) . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 S2 121.3(3) . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C8 122.6(4) . 5_666 ?
C5 C4 C8 118.7(4) . 5_666 ?
C4 C5 C5 119.7(5) . 5_666 ?
C6 C5 C4 120.2(4) . . ?
C6 C5 C5 120.1(5) . 5_666 ?
C1 C6 C5 118.4(4) . . ?
C1 C6 C7 122.9(4) . . ?
C5 C6 C7 118.7(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7 119.4 . . ?
C4 C8 H8 119.3 5_666 . ?
C7 C8 C4 121.5(4) . 5_666 ?
C7 C8 H8 119.3 . . ?

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
S1 C1 C2 C3 -173.2(4) . . . . ?
S1 C1 C6 C5 172.2(3) . . . . ?
S1 C1 C6 C7 -9.8(7) . . . . ?
S2 C3 C4 C5 174.8(3) . . . . ?
S2 C3 C4 C8 -5.1(6) . . . 5_666 ?
O1 S1 O2 Ag2 0.4(3) . . . . ?
O1 S1 O3 Ag1 -129.1(2) . . . 6_565 ?
O1 S1 O3 Na1 83.9(3) . . . 7_656 ?
O1 S1 C1 C2 -119.2(4) . . . . ?
O1 S1 C1 C6 64.0(4) . . . . ?
O2 S1 O1 Ag1 73.4(3) . . . . ?
O2 S1 O3 Ag1 102.6(3) . . . 6_565 ?
O2 S1 O3 Na1 -44.5(3) . . . 7_656 ?
O2 S1 C1 C2 1.6(5) . . . . ?
O2 S1 C1 C6 -175.2(4) . . . . ?
O3 S1 O1 Ag1 -54.8(3) . . . . ?
O3 S1 O2 Ag2 127.8(2) . . . . ?
O3 S1 C1 C2 121.6(4) . . . . ?
O3 S1 C1 C6 -55.1(4) . . . . ?
O4 S2 O5 Ag1 56.3(3) . . . 8_455 ?
O4 S2 O5 Ag2 -61.8(3) . . . 2_656 ?
O4 S2 O6 Ag1 11.6(3) . . . 4_646 ?
O4 S2 O6 Na1 -119.2(3) . . . 5_656 ?
O4 S2 C3 C2 -124.5(4) . . . . ?
O4 S2 C3 C4 55.8(4) . . . . ?
O5 S2 O4 Na1 -61.7(5) . . . . ?
O5 S2 O6 Ag1 139.7(2) . . . 4_646 ?
O5 S2 O6 Na1 8.9(3) . . . 5_656 ?
O5 S2 C3 C2 114.8(4) . . . . ?
O5 S2 C3 C4 -65.0(4) . . . . ?
O6 S2 O4 Na1 65.8(5) . . . . ?
O6 S2 O5 Ag1 -71.6(3) . . . 8_455 ?
O6 S2 O5 Ag2 170.3(3) . . . 2_656 ?
O6 S2 C3 C2 -4.0(5) . . . . ?
O6 S2 C3 C4 176.2(4) . . . . ?
C1 S1 O1 Ag1 -170.5(2) . . . . ?
C1 S1 O2 Ag2 -116.6(2) . . . . ?
C1 S1 O3 Ag1 -12.7(3) . . . 6_565 ?
C1 S1 O3 Na1 -159.7(3) . . . 7_656 ?
C1 C2 C3 S2 -178.5(4) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C1 C6 C7 C8 179.5(5) . . . . ?
C2 C1 C6 C5 -4.5(7) . . . . ?
C2 C1 C6 C7 173.6(4) . . . . ?
C2 C3 C4 C5 -5.0(7) . . . . ?
C2 C3 C4 C8 175.2(5) . . . 5_666 ?
C3 S2 O4 Na1 -178.0(4) . . . . ?
C3 S2 O5 Ag1 173.4(2) . . . 8_455 ?
C3 S2 O5 Ag2 55.3(3) . . . 2_656 ?
C3 S2 O6 Ag1 -105.3(2) . . . 4_646 ?
C3 S2 O6 Na1 123.9(2) . . . 5_656 ?
C3 C4 C5 C5 -177.3(5) . . . 5_666 ?
C3 C4 C5 C6 4.0(6) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4 C5 C6 C7 -177.5(4) . . . . ?
C5 C5 C6 C1 -178.0(5) 5_666 . . . ?
C5 C5 C6 C7 3.8(8) 5_666 . . . ?
C5 C6 C7 C8 -2.5(7) . . . . ?
C6 C1 C2 C3 3.6(7) . . . . ?
C6 C7 C8 C4 -1.4(7) . . . 5_666 ?
C8 C4 C5 C5 2.5(7) 5_666 . . 5_666 ?
C8 C4 C5 C6 -176.2(4) 5_666 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.202 0.180 0.900 9.9 2.5 ?
2 0.202 0.820 0.400 9.9 2.0 ?
3 0.298 0.320 0.100 9.9 0.0 ?
4 0.298 0.680 0.600 9.9 0.0 ?
5 0.702 0.320 0.400 9.9 1.9 ?
6 0.702 0.680 0.900 9.9 2.5 ?
7 0.798 0.180 0.600 9.9 0.0 ?
8 0.798 0.820 0.100 9.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.659
_oxdiff_exptl_absorpt_empirical_full_min 0.717
####################################################################### 
# 
# 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-PTSA-150k
_database_code_depnum_ccdc_archive 'CCDC 2348217'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C64 H24 Ag12 Na4 O48 S16)'
_chemical_formula_sum            'C16 H6 Ag3 Na O12 S4'
_chemical_formula_weight         865.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOSAgNa
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.52738(17)
_cell_length_b                   13.44870(15)
_cell_length_c                   11.34736(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.3005(11)
_cell_angle_gamma                90
_cell_volume                     2064.35(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7569
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      74.0710
_cell_measurement_theta_min      4.6070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9024
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.812
_diffrn_reflns_theta_min         4.636
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     91.00 175.00   0.50    0.05    --  103.25  45.00-180.00  168
  2  ω    110.00 168.00   0.50    0.05    --  103.25  61.00-150.00  116
  3  ω     90.00 157.00   0.50    0.05    --  103.25  61.00 -90.00  134
  4  ω     99.00 161.00   0.50    0.05    --  103.25  45.00 -60.00  124
  5  ω    133.00 158.00   0.50    0.05    --  103.25  15.00 -30.00   50
  6  ω     73.00  99.00   0.50    0.05    --  103.25 -94.00   0.00   52
  7  ω     86.00 111.00   0.50    0.05    --  103.25-125.00 120.00   50
  8  ω     52.00 108.00   0.50    0.05    --  103.25-125.00 150.00  112
  9  ω     41.00  79.00   0.50    0.05    --  103.25-125.00 120.00   76
 10  ω     82.00 111.00   0.50    0.05    --  103.25-125.00  90.00   58
 11  ω     32.00  78.00   0.50    0.05    --  103.25-125.00  90.00   92
 12  ω     32.00  61.00   0.50    0.05    --  103.25 -94.00   0.00   58
 13  ω     32.00  98.00   0.50    0.05    --  103.25 -94.00 -30.00  132
 14  ω     70.00 105.00   0.50    0.05    --  103.25 -94.00 -60.00   70
 15  ω     48.00  93.00   0.50    0.05    --   48.70-125.00-180.00   90
 16  ω     45.00 105.00   0.50    0.05    --  103.25 -77.00-180.00  120
 17  ω     35.00  73.00   0.50    0.05    --  103.25 -61.00-180.00   76
 18  ω     44.00  69.00   0.50    0.05    --  103.25 -61.00-150.00   50
 19  ω    -24.00  42.00   0.50    0.05    --   48.70 -37.00 -60.00  132
 20  ω    -22.00  30.00   0.50    0.05    --   48.70 -19.00  30.00  104
 21  ω     46.00  71.00   0.50    0.05    --  103.25 -61.00  60.00   50
 22  ω     51.00 105.00   0.50    0.05    --  103.25 -77.00 120.00  108
 23  ω    -61.00 -29.00   0.50    0.05    --  -48.70  77.00 150.00   64
 24  ω    -24.00  12.00   0.50    0.05    --  -48.70  77.00 150.00   72
 25  ω    -21.00   9.00   0.50    0.05    --  -48.70  19.00 -60.00   60
 26  ω    -23.00  27.00   0.50    0.05    --  -48.70  19.00-180.00  100
 27  ω   -126.00 -28.00   0.50    0.05    -- -101.00 144.00-128.92  196
 28  ω   -109.00 -79.00   0.50    0.05    -- -101.00 125.00-150.00   60
 29  ω    -58.00 -33.00   0.50    0.05    -- -101.00 125.00-150.00   50
 30  ω    -65.00 -40.00   0.50    0.05    -- -101.00  61.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0652488500
_diffrn_orient_matrix_UB_12      -0.0874681500
_diffrn_orient_matrix_UB_13      0.0401129000
_diffrn_orient_matrix_UB_21      -0.0900299000
_diffrn_orient_matrix_UB_22      0.0478998000
_diffrn_orient_matrix_UB_23      -0.0612517000
_diffrn_orient_matrix_UB_31      0.0246562000
_diffrn_orient_matrix_UB_32      -0.0563587000
_diffrn_orient_matrix_UB_33      -0.1143301000
_diffrn_oxdiff_digest_frames     
;
0177d0672f063d1308af12078e08ed2c9d0009178fd
;
_diffrn_oxdiff_digest_hkl        
;
017c328e1a95ffc48ffd7a1bd245a2a6997c9c
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2007
_reflns_number_total             2054
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.845
_refine_diff_density_min         -2.467
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.064
_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)+(0.0570P)²+30.5077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1011
_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), C7(H7), C8(H8)
;
_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 0.81616(3) 0.50969(3) 1.01335(3) 0.02042(16) Uani 1 1 d . . . . .
Ag2 Ag 0.750000 0.250000 1.000000 0.0390(2) Uani 1 2 d S T P . .
S1 S 0.73664(8) 0.40284(8) 0.77584(9) 0.0073(2) Uani 1 1 d . . . . .
S2 S 0.49751(8) 0.15523(7) 0.53174(9) 0.0075(2) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.02614(18) 0.250000 0.0074(5) Uani 1 2 d S T P . .
O1 O 0.7001(3) 0.4581(3) 0.8779(3) 0.0175(7) Uani 1 1 d . . . . .
O2 O 0.7666(3) 0.3020(3) 0.8045(3) 0.0167(7) Uani 1 1 d . . . . .
O3 O 0.8133(2) 0.4584(3) 0.7140(3) 0.0128(7) Uani 1 1 d . . . . .
O4 O 0.5129(3) 0.1367(2) 0.4078(3) 0.0164(7) Uani 1 1 d . . . . .
O5 O 0.3933(3) 0.1502(3) 0.5652(3) 0.0177(7) Uani 1 1 d . . . . .
O6 O 0.5593(3) 0.0923(2) 0.6074(3) 0.0133(7) Uani 1 1 d . . . . .
C1 C 0.6366(3) 0.3907(3) 0.6750(4) 0.0092(8) Uani 1 1 d . . . . .
C2 C 0.6062(4) 0.2946(3) 0.6473(4) 0.0116(9) Uani 1 1 d . . . . .
H2 H 0.634006 0.239351 0.687749 0.014 Uiso 1 1 calc R . . . .
C3 C 0.5352(3) 0.2795(3) 0.5603(4) 0.0094(9) Uani 1 1 d . . . . .
C4 C 0.4947(3) 0.3596(3) 0.4963(4) 0.0072(8) Uani 1 1 d . . . . .
C5 C 0.5216(3) 0.4583(3) 0.5299(4) 0.0056(8) Uani 1 1 d . . . . .
C6 C 0.5933(3) 0.4745(3) 0.6210(4) 0.0063(8) Uani 1 1 d . . . . .
C7 C 0.6156(3) 0.5745(3) 0.6554(4) 0.0087(8) Uani 1 1 d . . . . .
H7 H 0.661399 0.585955 0.717705 0.010 Uiso 1 1 calc R . . . .
C8 C 0.5726(3) 0.6535(3) 0.6006(4) 0.0091(8) Uani 1 1 d . . . . .
H8 H 0.587364 0.718825 0.627169 0.011 Uiso 1 1 calc R . . . .


_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 Na1 3.6571(4) 3_556 ?
Ag1 O1 2.299(3) . ?
Ag1 O3 2.317(3) 6_566 ?
Ag1 O5 2.460(4) 8_556 ?
Ag1 O6 2.445(4) 4_656 ?
Ag2 O2 2.338(3) . ?
Ag2 O2 2.338(3) 7_657 ?
Ag2 O5 2.468(3) 8_556 ?
Ag2 O5 2.468(3) 2_656 ?
S1 O1 1.464(4) . ?
S1 O2 1.452(3) . ?
S1 O3 1.461(3) . ?
S1 C1 1.775(5) . ?
S2 O4 1.444(4) . ?
S2 O5 1.464(3) . ?
S2 O6 1.464(3) . ?
S2 C3 1.777(4) . ?
Na1 O3 2.565(3) 7_656 ?
Na1 O3 2.565(3) 8_455 ?
Na1 O4 2.334(4) . ?
Na1 O4 2.334(4) 2_655 ?
Na1 O6 2.411(4) 6 ?
Na1 O6 2.411(4) 5_656 ?
C1 C2 1.392(6) . ?
C1 C6 1.409(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(6) . ?
C3 C4 1.408(6) . ?
C4 C5 1.428(6) . ?
C4 C8 1.435(6) 5_666 ?
C5 C5 1.434(8) 5_666 ?
C5 C6 1.430(6) . ?
C6 C7 1.432(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(6) . ?
C8 H8 0.9500 . ?

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
O1 Ag1 Na1 165.64(11) . 3_556 ?
O1 Ag1 O3 134.27(12) . 6_566 ?
O1 Ag1 O5 100.58(13) . 8_556 ?
O1 Ag1 O6 103.46(12) . 4_656 ?
O3 Ag1 Na1 44.13(8) 6_566 3_556 ?
O3 Ag1 O5 86.36(12) 6_566 8_556 ?
O3 Ag1 O6 118.78(12) 6_566 4_656 ?
O5 Ag1 Na1 65.89(9) 8_556 3_556 ?
O6 Ag1 Na1 85.18(8) 4_656 3_556 ?
O6 Ag1 O5 103.80(11) 4_656 8_556 ?
O2 Ag2 O2 180.00(17) 7_657 . ?
O2 Ag2 O5 87.56(12) 7_657 8_556 ?
O2 Ag2 O5 87.56(12) . 2_656 ?
O2 Ag2 O5 92.44(13) 7_657 2_656 ?
O2 Ag2 O5 92.44(13) . 8_556 ?
O5 Ag2 O5 180.0 8_556 2_656 ?
O1 S1 C1 107.2(2) . . ?
O2 S1 O1 113.1(2) . . ?
O2 S1 O3 112.8(2) . . ?
O2 S1 C1 105.6(2) . . ?
O3 S1 O1 111.4(2) . . ?
O3 S1 C1 106.1(2) . . ?
O4 S2 O5 112.9(2) . . ?
O4 S2 O6 112.7(2) . . ?
O4 S2 C3 107.3(2) . . ?
O5 S2 O6 111.6(2) . . ?
O5 S2 C3 105.8(2) . . ?
O6 S2 C3 106.0(2) . . ?
Ag1 Na1 Ag1 173.06(8) 3_444 4_646 ?
O3 Na1 Ag1 141.93(7) 8_455 4_646 ?
O3 Na1 Ag1 38.98(7) 7_656 4_646 ?
O3 Na1 Ag1 38.98(7) 8_455 3_444 ?
O3 Na1 Ag1 141.93(7) 7_656 3_444 ?
O3 Na1 O3 170.68(19) 7_656 8_455 ?
O4 Na1 Ag1 55.05(9) 2_655 3_444 ?
O4 Na1 Ag1 55.05(9) . 4_646 ?
O4 Na1 Ag1 130.54(11) 2_655 4_646 ?
O4 Na1 Ag1 130.54(11) . 3_444 ?
O4 Na1 O3 75.88(13) . 7_656 ?
O4 Na1 O3 98.07(13) . 8_455 ?
O4 Na1 O3 98.07(13) 2_655 7_656 ?
O4 Na1 O3 75.88(13) 2_655 8_455 ?
O4 Na1 O4 100.84(19) 2_655 . ?
O4 Na1 O6 155.82(12) 2_655 5_656 ?
O4 Na1 O6 85.97(12) . 5_656 ?
O4 Na1 O6 155.82(12) . 6 ?
O4 Na1 O6 85.97(12) 2_655 6 ?
O6 Na1 Ag1 103.04(9) 5_656 3_444 ?
O6 Na1 Ag1 72.21(8) 5_656 4_646 ?
O6 Na1 Ag1 103.04(9) 6 4_646 ?
O6 Na1 Ag1 72.21(8) 6 3_444 ?
O6 Na1 O3 106.10(11) 6 8_455 ?
O6 Na1 O3 80.22(11) 6 7_656 ?
O6 Na1 O3 80.22(11) 5_656 8_455 ?
O6 Na1 O3 106.10(11) 5_656 7_656 ?
O6 Na1 O6 97.29(18) 6 5_656 ?
S1 O1 Ag1 116.70(19) . . ?
S1 O2 Ag2 117.6(2) . . ?
Ag1 O3 Na1 96.89(12) 6_565 7_656 ?
S1 O3 Ag1 125.64(19) . 6_565 ?
S1 O3 Na1 131.75(19) . 7_656 ?
S2 O4 Na1 147.8(2) . . ?
Ag1 O5 Ag2 94.15(12) 8_455 2_656 ?
S2 O5 Ag1 112.72(19) . 8_455 ?
S2 O5 Ag2 130.8(2) . 2_656 ?
S2 O6 Ag1 109.07(19) . 4_646 ?
S2 O6 Na1 125.8(2) . 5_656 ?
Na1 O6 Ag1 107.97(12) 5_656 4_646 ?
C2 C1 S1 117.0(3) . . ?
C2 C1 C6 121.5(4) . . ?
C6 C1 S1 121.4(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 S2 117.6(3) . . ?
C2 C3 C4 121.4(4) . . ?
C4 C3 S2 121.0(3) . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C8 123.0(4) . 5_666 ?
C5 C4 C8 118.6(4) . 5_666 ?
C4 C5 C5 119.9(5) . 5_666 ?
C4 C5 C6 120.4(4) . . ?
C6 C5 C5 119.7(5) . 5_666 ?
C1 C6 C5 118.1(4) . . ?
C1 C6 C7 123.1(4) . . ?
C5 C6 C7 118.8(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
C4 C8 H8 119.2 5_666 . ?
C7 C8 C4 121.6(4) . 5_666 ?
C7 C8 H8 119.2 . . ?

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
S1 C1 C2 C3 -173.5(4) . . . . ?
S1 C1 C6 C5 172.3(3) . . . . ?
S1 C1 C6 C7 -9.6(6) . . . . ?
S2 C3 C4 C5 174.8(3) . . . . ?
S2 C3 C4 C8 -5.0(6) . . . 5_666 ?
O1 S1 O2 Ag2 0.4(3) . . . . ?
O1 S1 O3 Ag1 -129.1(2) . . . 6_565 ?
O1 S1 O3 Na1 83.9(3) . . . 7_656 ?
O1 S1 C1 C2 -119.2(4) . . . . ?
O1 S1 C1 C6 64.0(4) . . . . ?
O2 S1 O1 Ag1 73.5(3) . . . . ?
O2 S1 O3 Ag1 102.5(3) . . . 6_565 ?
O2 S1 O3 Na1 -44.4(3) . . . 7_656 ?
O2 S1 C1 C2 1.7(4) . . . . ?
O2 S1 C1 C6 -175.1(4) . . . . ?
O3 S1 O1 Ag1 -54.7(3) . . . . ?
O3 S1 O2 Ag2 127.9(2) . . . . ?
O3 S1 C1 C2 121.6(4) . . . . ?
O3 S1 C1 C6 -55.2(4) . . . . ?
O4 S2 O5 Ag1 56.4(2) . . . 8_455 ?
O4 S2 O5 Ag2 -61.3(3) . . . 2_656 ?
O4 S2 O6 Ag1 11.6(2) . . . 4_646 ?
O4 S2 O6 Na1 -119.1(2) . . . 5_656 ?
O4 S2 C3 C2 -124.3(4) . . . . ?
O4 S2 C3 C4 55.4(4) . . . . ?
O5 S2 O4 Na1 -62.3(5) . . . . ?
O5 S2 O6 Ag1 139.87(19) . . . 4_646 ?
O5 S2 O6 Na1 9.2(3) . . . 5_656 ?
O5 S2 C3 C2 115.0(4) . . . . ?
O5 S2 C3 C4 -65.4(4) . . . . ?
O6 S2 O4 Na1 65.3(5) . . . . ?
O6 S2 O5 Ag1 -71.8(2) . . . 8_455 ?
O6 S2 O5 Ag2 170.5(2) . . . 2_656 ?
O6 S2 C3 C2 -3.6(4) . . . . ?
O6 S2 C3 C4 176.0(4) . . . . ?
C1 S1 O1 Ag1 -170.4(2) . . . . ?
C1 S1 O2 Ag2 -116.6(2) . . . . ?
C1 S1 O3 Ag1 -12.8(3) . . . 6_565 ?
C1 S1 O3 Na1 -159.7(3) . . . 7_656 ?
C1 C2 C3 S2 -178.5(4) . . . . ?
C1 C2 C3 C4 1.9(7) . . . . ?
C1 C6 C7 C8 179.7(4) . . . . ?
C2 C1 C6 C5 -4.4(7) . . . . ?
C2 C1 C6 C7 173.7(4) . . . . ?
C2 C3 C4 C5 -5.6(7) . . . . ?
C2 C3 C4 C8 174.7(4) . . . 5_666 ?
C3 S2 O4 Na1 -178.4(4) . . . . ?
C3 S2 O5 Ag1 173.40(19) . . . 8_455 ?
C3 S2 O5 Ag2 55.7(3) . . . 2_656 ?
C3 S2 O6 Ag1 -105.5(2) . . . 4_646 ?
C3 S2 O6 Na1 123.9(2) . . . 5_656 ?
C3 C4 C5 C5 -177.3(5) . . . 5_666 ?
C3 C4 C5 C6 4.3(6) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4 C5 C6 C7 -177.6(4) . . . . ?
C5 C5 C6 C1 -177.9(5) 5_666 . . . ?
C5 C5 C6 C7 3.9(7) 5_666 . . . ?
C5 C6 C7 C8 -2.2(7) . . . . ?
C6 C1 C2 C3 3.3(7) . . . . ?
C6 C7 C8 C4 -2.0(7) . . . 5_666 ?
C8 C4 C5 C5 2.5(7) 5_666 . . 5_666 ?
C8 C4 C5 C6 -175.9(4) 5_666 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.202 0.180 0.900 9.9 2.8 ?
2 0.202 0.820 0.400 9.9 2.2 ?
3 0.298 0.320 0.100 9.9 0.0 ?
4 0.298 0.680 0.600 9.9 1.3 ?
5 0.702 0.320 0.400 9.9 2.2 ?
6 0.702 0.680 0.900 9.9 2.8 ?
7 0.798 0.180 0.600 9.9 1.3 ?
8 0.798 0.820 0.100 9.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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-PTSA-450k
_database_code_depnum_ccdc_archive 'CCDC 2348223'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C64 H24 Ag12 Na4 O48 S16)'
_chemical_formula_sum            'C16 H6 Ag3 Na O12 S4'
_chemical_formula_weight         865.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOSAgNa
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.6487(7)
_cell_length_b                   13.4690(5)
_cell_length_c                   11.3969(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.888(4)
_cell_angle_gamma                90
_cell_volume                     2094.88(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7347
_cell_measurement_temperature    450.0(1)
_cell_measurement_theta_max      73.8180
_cell_measurement_theta_min      4.5440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    26.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11174
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.799
_diffrn_reflns_theta_min         4.613
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      450.0(1)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     91.00 116.00   0.50    0.08    --  103.25  45.00 -90.00   50
  2  ω    138.00 175.00   0.50    0.08    --  103.25  45.00 -90.00   74
  3  ω     89.00 175.00   0.50    0.08    --  103.25  77.00 -60.00  172
  4  ω    106.00 175.00   0.50    0.08    --  103.25  61.00 -30.00  138
  5  ω    116.00 174.00   0.50    0.08    --  103.25  45.00  60.00  116
  6  ω    -69.00  -2.00   0.50    0.05    --  -48.70  77.00-150.00  134
  7  ω    -21.00  24.00   0.50    0.05    --  -48.70  19.00-120.00   90
  8  ω    -38.00  23.00   0.50    0.05    --  -48.70  37.00   0.00  122
  9  ω    -19.00  27.00   0.50    0.05    --  -48.70  19.00  90.00   92
 10  ω    -62.00  21.00   0.50    0.05    --  -48.70  57.00 120.00  166
 11  ω     31.00  82.00   0.50    0.08    --  103.25-133.00 145.83  102
 12  ω     88.00 117.00   0.50    0.08    --  103.25-133.00 145.83   58
 13  ω     45.00 100.00   0.50    0.08    --  103.25-125.00 120.00  110
 14  ω     31.00  70.00   0.50    0.08    --  103.25-125.00   0.00   78
 15  ω     41.00 108.00   0.50    0.08    --  103.25-125.00 -90.00  134
 16  ω     52.00 100.00   0.50    0.08    --  103.25 -94.00  30.00   96
 17  ω     52.00 111.00   0.50    0.08    --  103.25-125.00-150.00  118
 18  ω     70.00  96.00   0.50    0.08    --  103.25-125.00-180.00   52
 19  ω     72.00  99.00   0.50    0.08    --  103.25 -94.00-180.00   54
 20  ω     77.00 107.00   0.50    0.08    --  103.25 -77.00-150.00   60
 21  ω     31.00  60.00   0.50    0.08    --  103.25 -61.00-180.00   58
 22  ω     44.00  70.00   0.50    0.08    --  103.25 -77.00-150.00   52
 23  ω     31.00  67.00   0.50    0.08    --  103.25 -61.00  30.00   72
 24  ω     32.00  71.00   0.50    0.08    --  103.25 -61.00 120.00   78
 25  ω     84.00 109.00   0.50    0.08    --  103.25 125.00  90.00   50
 26  ω    139.00 176.00   0.50    0.08    --  103.25 125.00  90.00   74
 27  ω    104.00 167.00   0.50    0.08    --  103.25 125.00-120.00  126
 28  ω   -118.00 -35.00   0.50    0.08    -- -101.00 134.00-108.02  166
 29  ω   -120.00 -79.00   0.50    0.08    -- -101.00 136.00 -19.65   82
 30  ω    -71.00 -32.00   0.50    0.08    -- -101.00 136.00 -19.65   78
 31  ω   -112.00 -31.00   0.50    0.08    -- -101.00 125.00 -30.00  162
 32  ω   -112.00 -86.00   0.50    0.08    -- -101.00 125.00 150.00   52
 33  ω    -58.00 -32.00   0.50    0.08    -- -101.00  77.00  60.00   52
 34  ω    -66.00 -41.00   0.50    0.08    -- -101.00  61.00  30.00   50
 35  ω   -171.00-138.00   0.50    0.08    -- -101.00 -45.00 -90.00   66
 36  ω   -171.00-101.00   0.50    0.08    -- -101.00 -30.00-120.00  140
 37  ω   -119.00 -94.00   0.50    0.08    -- -101.00 -45.00 -90.00   50
 38  ω   -111.00 -86.00   0.50    0.05    --  -48.70-125.00-180.00   50
 39  ω   -120.00 -95.00   0.50    0.05    --  -48.70-125.00 -90.00   50
 40  ω   -117.00 -91.00   0.50    0.05    --  -48.70-125.00   0.00   52
 41  ω   -113.00 -88.00   0.50    0.05    --  -48.70-125.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0018512000
_diffrn_orient_matrix_UB_12      -0.1052181000
_diffrn_orient_matrix_UB_13      -0.0533166000
_diffrn_orient_matrix_UB_21      0.1109574000
_diffrn_orient_matrix_UB_22      -0.0095051000
_diffrn_orient_matrix_UB_23      0.0230287000
_diffrn_orient_matrix_UB_31      -0.0197093000
_diffrn_orient_matrix_UB_32      -0.0440730000
_diffrn_orient_matrix_UB_33      0.1221856000
_diffrn_oxdiff_digest_frames     
;
0112f83e607fa41cc7033258032b852692000507f2c
;
_diffrn_oxdiff_digest_hkl        
;
01bcf0c1dfe42b2f426f89d29e5568392e42f9
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1818
_reflns_number_total             2103
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.102
_refine_diff_density_min         -3.151
_refine_diff_density_rms         0.369
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      1.039
_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)+(0.2900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.3149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Ag2A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8)
;
_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 0.81549(6) 0.49110(6) 0.51473(7) 0.0602(5) Uani 1 1 d . . . . .
S1 S 0.73576(13) 0.40406(12) 0.77674(14) 0.0313(6) Uani 1 1 d . . . . .
S2 S 0.49969(13) 0.15548(11) 0.53233(16) 0.0330(6) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.0268(3) 0.250000 0.0318(9) Uani 1 2 d S T P . .
O1 O 0.8107(4) 0.4583(5) 0.7156(5) 0.0449(14) Uani 1 1 d . . . . .
O2 O 0.7636(5) 0.3033(5) 0.8085(7) 0.0562(18) Uani 1 1 d . . . . .
O3 O 0.7022(6) 0.4610(6) 0.8769(5) 0.0551(16) Uani 1 1 d . . . . .
O4 O 0.5593(5) 0.0930(4) 0.6078(6) 0.0479(15) Uani 1 1 d . . . . .
O5 O 0.5146(7) 0.1372(4) 0.4090(6) 0.0573(19) Uani 1 1 d . . . . .
O6 O 0.3975(5) 0.1505(4) 0.5635(8) 0.0559(17) Uani 1 1 d . . . . .
C1 C 0.6349(5) 0.3920(5) 0.6769(6) 0.0288(13) Uani 1 1 d . . . . .
C2 C 0.6060(5) 0.2956(5) 0.6476(6) 0.0320(14) Uani 1 1 d . . . . .
H2 H 0.633580 0.241751 0.687046 0.038 Uiso 1 1 calc R . . . .
C3 C 0.5364(5) 0.2802(4) 0.5598(6) 0.0289(13) Uani 1 1 d . . . . .
C4 C 0.4962(5) 0.3597(4) 0.4969(6) 0.0282(14) Uani 1 1 d . . . . .
C5 C 0.5212(5) 0.4586(4) 0.5307(6) 0.0261(13) Uani 1 1 d . . . . .
C6 C 0.5906(5) 0.4750(4) 0.6197(6) 0.0267(13) Uani 1 1 d . . . . .
C7 C 0.4297(7) 0.3474(5) 0.3994(6) 0.0348(16) Uani 1 1 d . . . . .
H7 H 0.416325 0.283505 0.372807 0.042 Uiso 1 1 calc R . . . .
C8 C 0.3856(5) 0.4245(5) 0.3445(6) 0.0344(15) Uani 1 1 d . . . . .
H8 H 0.340316 0.413218 0.284153 0.041 Uiso 1 1 calc R . . . .
Ag2A Ag 0.7359(4) 0.2630(7) 1.0076(8) 0.0807(16) Uani 0.5 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Na1 3.6579(8) 7_656 ?
Ag1 O1 2.333(6) . ?
Ag1 O3 2.281(7) 6_565 ?
Ag1 O4 2.495(7) 7_656 ?
Ag1 O6 2.480(6) 3 ?
S1 O1 1.445(6) . ?
S1 O2 1.453(6) . ?
S1 O3 1.455(6) . ?
S1 C1 1.780(7) . ?
S2 O4 1.445(5) . ?
S2 O5 1.444(7) . ?
S2 O6 1.446(7) . ?
S2 C3 1.780(6) . ?
Na1 O1 2.616(6) 8_455 ?
Na1 O1 2.616(6) 7_656 ?
Na1 O4 2.434(6) 6 ?
Na1 O4 2.434(6) 5_656 ?
Na1 O5 2.350(6) 2_655 ?
Na1 O5 2.350(6) . ?
O2 Ag2A 2.369(11) . ?
O2 Ag2A 2.279(11) 7_657 ?
O6 Ag2A 2.565(11) 8_455 ?
O6 Ag2A 2.494(12) 2_656 ?
C1 C2 1.395(9) . ?
C1 C6 1.424(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(10) . ?
C3 C4 1.396(8) . ?
C4 C5 1.427(8) . ?
C4 C7 1.434(9) . ?
C5 C5 1.434(11) 5_666 ?
C5 C6 1.395(9) . ?
C6 C8 1.450(8) 5_666 ?
C7 H7 0.9300 . ?
C7 C8 1.349(10) . ?
C8 H8 0.9300 . ?
Ag2A Ag2A 0.549(11) 7_657 ?

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
O1 Ag1 Na1 45.41(14) . 7_656 ?
O1 Ag1 O4 119.5(2) . 7_656 ?
O1 Ag1 O6 87.9(2) . 3 ?
O3 Ag1 Na1 167.3(2) 6_565 7_656 ?
O3 Ag1 O1 134.4(2) 6_565 . ?
O3 Ag1 O4 101.9(2) 6_565 7_656 ?
O3 Ag1 O6 102.0(3) 6_565 3 ?
O4 Ag1 Na1 84.86(14) 7_656 7_656 ?
O6 Ag1 Na1 65.77(19) 3 7_656 ?
O6 Ag1 O4 102.0(2) 3 7_656 ?
O1 S1 O2 114.1(4) . . ?
O1 S1 O3 110.2(4) . . ?
O1 S1 C1 106.5(3) . . ?
O2 S1 O3 112.4(5) . . ?
O2 S1 C1 105.7(3) . . ?
O3 S1 C1 107.4(4) . . ?
O4 S2 O6 111.3(4) . . ?
O4 S2 C3 106.9(3) . . ?
O5 S2 O4 113.1(4) . . ?
O5 S2 O6 112.5(5) . . ?
O5 S2 C3 106.8(4) . . ?
O6 S2 C3 105.7(4) . . ?
Ag1 Na1 Ag1 172.44(12) 8_455 7_656 ?
O1 Na1 Ag1 39.44(12) 8_455 8_455 ?
O1 Na1 Ag1 141.48(13) 8_455 7_656 ?
O1 Na1 Ag1 39.44(12) 7_656 7_656 ?
O1 Na1 Ag1 141.48(13) 7_656 8_455 ?
O1 Na1 O1 171.2(3) 7_656 8_455 ?
O4 Na1 Ag1 72.57(14) 5_656 7_656 ?
O4 Na1 Ag1 72.57(14) 6 8_455 ?
O4 Na1 Ag1 102.26(15) 6 7_656 ?
O4 Na1 Ag1 102.26(15) 5_656 8_455 ?
O4 Na1 O1 106.8(2) 5_656 7_656 ?
O4 Na1 O1 79.2(2) 6 7_656 ?
O4 Na1 O1 106.8(2) 6 8_455 ?
O4 Na1 O1 79.2(2) 5_656 8_455 ?
O4 Na1 O4 97.0(3) 6 5_656 ?
O5 Na1 Ag1 55.0(2) . 7_656 ?
O5 Na1 Ag1 131.0(2) 2_655 7_656 ?
O5 Na1 Ag1 55.0(2) 2_655 8_455 ?
O5 Na1 Ag1 131.0(2) . 8_455 ?
O5 Na1 O1 76.3(3) . 7_656 ?
O5 Na1 O1 76.3(3) 2_655 8_455 ?
O5 Na1 O1 98.0(3) 2_655 7_656 ?
O5 Na1 O1 98.0(3) . 8_455 ?
O5 Na1 O4 86.0(2) 2_655 6 ?
O5 Na1 O4 86.0(2) . 5_656 ?
O5 Na1 O4 155.2(3) . 6 ?
O5 Na1 O4 155.2(3) 2_655 5_656 ?
O5 Na1 O5 101.5(4) . 2_655 ?
Ag1 O1 Na1 95.2(2) . 7_656 ?
S1 O1 Ag1 126.9(3) . . ?
S1 O1 Na1 132.2(3) . 7_656 ?
S1 O2 Ag2A 114.0(5) . . ?
S1 O2 Ag2A 126.3(5) . 7_657 ?
Ag2A O2 Ag2A 13.4(3) 7_657 . ?
S1 O3 Ag1 118.1(4) . 6_566 ?
S2 O4 Ag1 108.4(4) . 7_656 ?
S2 O4 Na1 126.3(4) . 5_656 ?
Na1 O4 Ag1 108.0(2) 5_656 7_656 ?
S2 O5 Na1 147.9(4) . . ?
Ag1 O6 Ag2A 87.4(3) 3_445 8_455 ?
Ag1 O6 Ag2A 97.4(3) 3_445 2_656 ?
S2 O6 Ag1 114.7(4) . 3_445 ?
S2 O6 Ag2A 126.4(4) . 2_656 ?
S2 O6 Ag2A 138.3(4) . 8_455 ?
Ag2A O6 Ag2A 12.4(3) 2_656 8_455 ?
C2 C1 S1 116.8(5) . . ?
C2 C1 C6 120.3(6) . . ?
C6 C1 S1 122.6(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 S2 117.2(5) . . ?
C2 C3 C4 121.1(6) . . ?
C4 C3 S2 121.7(5) . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 C7 123.3(6) . . ?
C5 C4 C7 117.5(6) . . ?
C4 C5 C5 120.2(7) . 5_666 ?
C6 C5 C4 120.0(5) . . ?
C6 C5 C5 119.7(7) . 5_666 ?
C1 C6 C8 120.9(6) . 5_666 ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C8 119.9(6) . 5_666 ?
C4 C7 H7 118.5 . . ?
C8 C7 C4 123.0(6) . . ?
C8 C7 H7 118.5 . . ?
C6 C8 H8 120.3 5_666 . ?
C7 C8 C6 119.5(6) . 5_666 ?
C7 C8 H8 120.3 . . ?
O2 Ag2A O2 166.6(3) 7_657 . ?
O2 Ag2A O6 87.7(4) 7_657 8_556 ?
O2 Ag2A O6 93.0(4) 7_657 2_656 ?
O2 Ag2A O6 89.1(3) . 8_556 ?
O2 Ag2A O6 87.4(4) . 2_656 ?
O6 Ag2A O6 167.6(3) 2_656 8_556 ?
Ag2A Ag2A O2 73.9(17) 7_657 . ?
Ag2A Ag2A O2 92.7(17) 7_657 7_657 ?
Ag2A Ag2A O6 91(2) 7_657 2_656 ?
Ag2A Ag2A O6 76.4(19) 7_657 8_556 ?

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
S1 C1 C2 C3 -172.0(6) . . . . ?
S1 C1 C6 C5 171.1(6) . . . . ?
S1 C1 C6 C8 -11.0(10) . . . 5_666 ?
S2 C3 C4 C5 173.7(5) . . . . ?
S2 C3 C4 C7 -5.8(10) . . . . ?
O1 S1 O2 Ag2A 123.8(5) . . . 7_657 ?
O1 S1 O2 Ag2A 130.1(4) . . . . ?
O1 S1 O3 Ag1 -57.0(6) . . . 6_566 ?
O1 S1 C1 C2 119.8(6) . . . . ?
O1 S1 C1 C6 -54.1(7) . . . . ?
O2 S1 O1 Ag1 103.0(5) . . . . ?
O2 S1 O1 Na1 -43.1(6) . . . 7_656 ?
O2 S1 O3 Ag1 71.5(6) . . . 6_566 ?
O2 S1 C1 C2 -1.8(8) . . . . ?
O2 S1 C1 C6 -175.8(6) . . . . ?
O3 S1 O1 Ag1 -129.4(5) . . . . ?
O3 S1 O1 Na1 84.4(6) . . . 7_656 ?
O3 S1 O2 Ag2A -2.7(7) . . . 7_657 ?
O3 S1 O2 Ag2A 3.6(6) . . . . ?
O3 S1 C1 C2 -122.0(7) . . . . ?
O3 S1 C1 C6 64.0(7) . . . . ?
O4 S2 O5 Na1 65.6(11) . . . . ?
O4 S2 O6 Ag1 -71.0(5) . . . 3_445 ?
O4 S2 O6 Ag2A 172.8(6) . . . 8_455 ?
O4 S2 O6 Ag2A 167.9(5) . . . 2_656 ?
O4 S2 C3 C2 -3.9(7) . . . . ?
O4 S2 C3 C4 176.9(6) . . . . ?
O5 S2 O4 Ag1 11.8(5) . . . 7_656 ?
O5 S2 O4 Na1 -118.7(5) . . . 5_656 ?
O5 S2 O6 Ag1 57.1(5) . . . 3_445 ?
O5 S2 O6 Ag2A -64.0(6) . . . 2_656 ?
O5 S2 O6 Ag2A -59.1(8) . . . 8_455 ?
O5 S2 C3 C2 -125.2(7) . . . . ?
O5 S2 C3 C4 55.6(7) . . . . ?
O6 S2 O4 Ag1 139.6(4) . . . 7_656 ?
O6 S2 O4 Na1 9.1(6) . . . 5_656 ?
O6 S2 O5 Na1 -61.5(10) . . . . ?
O6 S2 C3 C2 114.8(7) . . . . ?
O6 S2 C3 C4 -64.4(7) . . . . ?
C1 S1 O1 Ag1 -13.1(6) . . . . ?
C1 S1 O1 Na1 -159.3(4) . . . 7_656 ?
C1 S1 O2 Ag2A -119.6(5) . . . 7_657 ?
C1 S1 O2 Ag2A -113.3(4) . . . . ?
C1 S1 O3 Ag1 -172.6(4) . . . 6_566 ?
C1 C2 C3 S2 -177.2(6) . . . . ?
C1 C2 C3 C4 2.0(12) . . . . ?
C2 C1 C6 C5 -2.7(11) . . . . ?
C2 C1 C6 C8 175.2(7) . . . 5_666 ?
C2 C3 C4 C5 -5.4(11) . . . . ?
C2 C3 C4 C7 175.1(8) . . . . ?
C3 S2 O4 Ag1 -105.4(3) . . . 7_656 ?
C3 S2 O4 Na1 124.1(4) . . . 5_656 ?
C3 S2 O5 Na1 -177.1(9) . . . . ?
C3 S2 O6 Ag1 173.3(3) . . . 3_445 ?
C3 S2 O6 Ag2A 52.2(6) . . . 2_656 ?
C3 S2 O6 Ag2A 57.1(8) . . . 8_455 ?
C3 C4 C5 C5 -178.4(8) . . . 5_666 ?
C3 C4 C5 C6 4.8(10) . . . . ?
C3 C4 C7 C8 175.0(8) . . . . ?
C4 C5 C6 C1 -0.8(11) . . . . ?
C4 C5 C6 C8 -178.7(7) . . . 5_666 ?
C4 C7 C8 C6 3.3(12) . . . 5_666 ?
C5 C4 C7 C8 -4.5(12) . . . . ?
C5 C5 C6 C1 -177.6(8) 5_666 . . . ?
C5 C5 C6 C8 4.4(13) 5_666 . . 5_666 ?
C6 C1 C2 C3 2.2(12) . . . . ?
C7 C4 C5 C5 1.2(12) . . . 5_666 ?
C7 C4 C5 C6 -175.7(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.203 0.180 0.898 10.1 2.5 ?
2 0.203 0.820 0.398 10.1 2.0 ?
3 0.297 0.320 0.102 10.1 0.0 ?
4 0.297 0.680 0.602 10.1 1.1 ?
5 0.703 0.320 0.398 10.1 2.0 ?
6 0.703 0.680 0.898 10.1 2.5 ?
7 0.797 0.180 0.602 10.1 1.1 ?
8 0.797 0.820 0.102 10.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.971
_oxdiff_exptl_absorpt_empirical_full_min 0.396
####################################################################### 
# 
# 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-PTSA-250k
_database_code_depnum_ccdc_archive 'CCDC 2348219'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C64 H24 Ag12 Na4 O48 S16)'
_chemical_formula_sum            'C16 H6 Ag3 Na O12 S4'
_chemical_formula_weight         865.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOSAgNa
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.56822(19)
_cell_length_b                   13.44708(18)
_cell_length_c                   11.36442(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.4604(12)
_cell_angle_gamma                90
_cell_volume                     2073.41(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8683
_cell_measurement_temperature    250.0(1)
_cell_measurement_theta_max      74.3450
_cell_measurement_theta_min      4.5580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.948
_diffrn_reflns_theta_min         4.630
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.0(1)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    107.00 172.00   0.50    0.05    --  103.25  45.00-150.00  130
  2  ω    109.00 168.00   0.50    0.05    --  103.25  15.00 -90.00  118
  3  ω    135.00 163.00   0.50    0.05    --  103.25  45.00 -60.00   56
  4  ω    146.00 177.00   0.50    0.05    --  103.25  15.00 -30.00   62
  5  ω    131.00 165.00   0.50    0.05    --  103.25  15.00  30.00   68
  6  ω     97.00 126.00   0.50    0.05    --  103.25  15.00  30.00   58
  7  ω     93.00 130.00   0.50    0.05    --  103.25  15.00 -30.00   74
  8  ω    117.00 177.00   0.50    0.05    --  103.25  15.00-180.00  120
  9  ω    -17.00  18.00   0.50    0.05    --  -48.70  19.00 -90.00   70
 10  ω    -64.00 -37.00   0.50    0.05    -- -101.00  61.00 -90.00   54
 11  ω   -102.00 -33.00   0.50    0.05    -- -101.00  77.00 -60.00  138
 12  ω    -62.00  17.00   0.50    0.05    --  -48.70  57.00 -30.00  158
 13  ω     82.00 108.00   0.50    0.05    --  103.25 -77.00 -60.00   52
 14  ω     31.00  74.00   0.50    0.05    --  103.25 -61.00 -60.00   86
 15  ω     33.00  70.00   0.50    0.05    --  103.25 -61.00   0.00   74
 16  ω     39.00  71.00   0.50    0.05    --  103.25 -61.00  90.00   64
 17  ω     44.00  75.00   0.50    0.05    --  103.25 -61.00 150.00   62
 18  ω     39.00  98.00   0.50    0.05    --  103.25 -94.00  90.00  118
 19  ω     51.00 111.00   0.50    0.05    --  103.25-125.00  90.00  120
 20  ω     71.00 110.00   0.50    0.05    --  103.25-125.00   0.00   78
 21  ω     36.00  91.00   0.50    0.05    --  103.25-125.00-180.00  110
 22  ω     37.00  71.00   0.50    0.05    --  103.25 -94.00-180.00   68
 23  ω    129.00 162.00   0.50    0.05    --  103.25 125.00  60.00   66
 24  ω     86.00 119.00   0.50    0.05    --  103.25 125.00  60.00   66
 25  ω     16.00  63.00   0.50    0.05    --   48.70 -57.00   0.00   94
 26  ω    -23.00  46.00   0.50    0.05    --   48.70 -37.00  90.00  138
 27  ω     17.00  43.00   0.50    0.05    --   48.70 -37.00 150.00   52
 28  ω    -24.00  14.00   0.50    0.05    --   48.70 -37.00 150.00   76
 29  ω   -119.00 -94.00   0.50    0.05    --  -48.70-125.00 150.00   50
 30  ω   -118.00 -85.00   0.50    0.05    --  -48.70-125.00  30.00   66
 31  ω   -100.00 -75.00   0.50    0.05    --  -48.70-125.00 -30.00   50
 32  ω   -119.00 -87.00   0.50    0.05    --  -48.70-125.00-180.00   64
 33  ω   -100.00 -52.00   0.50    0.05    -- -101.00 125.00-180.00   96
 34  ω   -127.00 -56.00   0.50    0.05    -- -101.00 146.00-154.68  142
 35  ω   -110.00 -84.00   0.50    0.05    -- -101.00 125.00  30.00   52
 36  ω    -75.00 -34.00   0.50    0.05    -- -101.00 125.00 -30.00   82
 37  ω    -54.00 -29.00   0.50    0.05    -- -101.00 125.00  30.00   50
 38  ω    -60.00 -30.00   0.50    0.05    -- -101.00 125.00  60.00   60
 39  ω   -107.00 -82.00   0.50    0.05    -- -101.00 125.00  60.00   50
 40  ω   -112.00 -79.00   0.50    0.05    -- -101.00 125.00 150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0752898000
_diffrn_orient_matrix_UB_12      -0.0808673000
_diffrn_orient_matrix_UB_13      0.0331428000
_diffrn_orient_matrix_UB_21      -0.0820098000
_diffrn_orient_matrix_UB_22      0.0590658000
_diffrn_orient_matrix_UB_23      -0.0632143000
_diffrn_orient_matrix_UB_31      0.0223043000
_diffrn_orient_matrix_UB_32      -0.0556486000
_diffrn_orient_matrix_UB_33      -0.1152585000
_diffrn_oxdiff_digest_frames     
;
0128c18e4810f1de0edb0a48c1531ad4a000105ed55
;
_diffrn_oxdiff_digest_hkl        
;
018058da6f35eea6eb2edccddae5bb01342976
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2018
_reflns_number_total             2088
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.537
_refine_diff_density_min         -2.476
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.047
_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)+(0.0652P)²+24.2498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1086
_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), C6(H6), C7(H7)
;
_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 0.81590(3) 0.49053(3) 1.01358(3) 0.03013(17) Uani 1 1 d . . . . .
Ag2 Ag 0.750000 0.750000 1.000000 0.0595(3) Uani 1 2 d S T P . .
S1 S 0.73636(7) 0.59709(8) 0.77579(9) 0.0126(2) Uani 1 1 d . . . . .
S2 S 0.49788(8) 0.84478(7) 0.53179(9) 0.0130(2) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.97349(18) 0.250000 0.0159(5) Uani 1 2 d S T P . .
O1 O 0.7002(3) 0.5416(3) 0.8775(3) 0.0264(8) Uani 1 1 d . . . . .
O2 O 0.7657(3) 0.6978(3) 0.8049(3) 0.0266(8) Uani 1 1 d . . . . .
O3 O 0.8126(2) 0.5420(3) 0.7142(3) 0.0208(7) Uani 1 1 d . . . . .
O4 O 0.5133(3) 0.8633(3) 0.4084(3) 0.0272(8) Uani 1 1 d . . . . .
O5 O 0.3942(3) 0.8499(3) 0.5644(4) 0.0273(8) Uani 1 1 d . . . . .
O6 O 0.5591(3) 0.9073(2) 0.6073(3) 0.0227(7) Uani 1 1 d . . . . .
C1 C 0.6362(3) 0.6092(3) 0.6752(4) 0.0136(8) Uani 1 1 d . . . . .
C2 C 0.6057(3) 0.7050(3) 0.6472(4) 0.0167(9) Uani 1 1 d . . . . .
H2 H 0.633031 0.759655 0.687528 0.020 Uiso 1 1 calc R . . . .
C3 C 0.5352(3) 0.7205(3) 0.5601(4) 0.0144(8) Uani 1 1 d . . . . .
C4 C 0.4784(3) 0.4587(3) 0.4704(4) 0.0104(8) Uani 1 1 d . . . . .
C5 C 0.5052(3) 0.3600(3) 0.5036(4) 0.0118(8) Uani 1 1 d . . . . .
C6 C 0.5726(3) 0.3466(3) 0.6003(4) 0.0146(8) Uani 1 1 d . . . . .
H6 H 0.587429 0.281913 0.626228 0.018 Uiso 1 1 calc R . . . .
C7 C 0.6153(3) 0.4253(3) 0.6552(4) 0.0146(8) Uani 1 1 d . . . . .
H7 H 0.660372 0.413902 0.716978 0.018 Uiso 1 1 calc R . . . .
C8 C 0.5930(3) 0.5258(3) 0.6207(4) 0.0111(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Na1 3.6610(4) 3_546 ?
Ag1 O1 2.300(3) . ?
Ag1 O3 2.322(3) 6_566 ?
Ag1 O5 2.461(4) 8_566 ?
Ag1 O6 2.461(4) 4_646 ?
Ag2 O2 2.337(4) 7_667 ?
Ag2 O2 2.337(4) . ?
Ag2 O5 2.479(4) 8_566 ?
Ag2 O5 2.479(4) 2_656 ?
S1 O1 1.463(4) . ?
S1 O2 1.449(4) . ?
S1 O3 1.456(3) . ?
S1 C1 1.776(4) . ?
S2 O4 1.440(4) . ?
S2 O5 1.460(4) . ?
S2 O6 1.456(3) . ?
S2 C3 1.775(4) . ?
Na1 O3 2.580(3) 8_465 ?
Na1 O3 2.580(3) 7_666 ?
Na1 O4 2.338(4) . ?
Na1 O4 2.338(4) 2_655 ?
Na1 O6 2.421(4) 5_676 ?
Na1 O6 2.421(4) 6_575 ?
C1 C2 1.389(6) . ?
C1 C8 1.407(6) . ?
C2 H2 0.9400 . ?
C2 C3 1.387(6) . ?
C3 C5 1.411(6) 5_666 ?
C4 C4 1.423(8) 5_666 ?
C4 C5 1.426(6) . ?
C4 C8 1.428(6) 5_666 ?
C5 C6 1.436(6) . ?
C6 H6 0.9400 . ?
C6 C7 1.355(6) . ?
C7 H7 0.9400 . ?
C7 C8 1.440(6) . ?

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
O1 Ag1 Na1 165.98(12) . 3_546 ?
O1 Ag1 O3 134.29(12) . 6_566 ?
O1 Ag1 O5 100.84(14) . 8_566 ?
O1 Ag1 O6 103.30(12) . 4_646 ?
O3 Ag1 Na1 44.44(8) 6_566 3_546 ?
O3 Ag1 O5 86.88(13) 6_566 8_566 ?
O3 Ag1 O6 118.76(12) 6_566 4_646 ?
O5 Ag1 Na1 65.90(10) 8_566 3_546 ?
O5 Ag1 O6 103.27(11) 8_566 4_646 ?
O6 Ag1 Na1 84.95(8) 4_646 3_546 ?
O2 Ag2 O2 180.00(17) 7_667 . ?
O2 Ag2 O5 87.72(13) 7_667 8_566 ?
O2 Ag2 O5 92.28(13) . 8_566 ?
O2 Ag2 O5 87.72(13) . 2_656 ?
O2 Ag2 O5 92.28(13) 7_667 2_656 ?
O5 Ag2 O5 180.0 8_566 2_656 ?
O1 S1 C1 107.2(2) . . ?
O2 S1 O1 112.9(2) . . ?
O2 S1 O3 113.0(2) . . ?
O2 S1 C1 105.5(2) . . ?
O3 S1 O1 111.4(2) . . ?
O3 S1 C1 106.3(2) . . ?
O4 S2 O5 112.7(2) . . ?
O4 S2 O6 112.8(2) . . ?
O4 S2 C3 107.2(2) . . ?
O5 S2 C3 105.8(2) . . ?
O6 S2 O5 111.7(2) . . ?
O6 S2 C3 106.0(2) . . ?
Ag1 Na1 Ag1 172.82(8) 4_656 3_454 ?
O3 Na1 Ag1 141.86(8) 7_666 3_454 ?
O3 Na1 Ag1 141.86(7) 8_465 4_656 ?
O3 Na1 Ag1 39.07(7) 8_465 3_454 ?
O3 Na1 Ag1 39.07(7) 7_666 4_656 ?
O3 Na1 O3 170.74(19) 8_465 7_666 ?
O4 Na1 Ag1 130.75(12) . 3_454 ?
O4 Na1 Ag1 130.75(11) 2_655 4_656 ?
O4 Na1 Ag1 55.01(10) . 4_656 ?
O4 Na1 Ag1 55.01(10) 2_655 3_454 ?
O4 Na1 O3 98.05(14) . 8_465 ?
O4 Na1 O3 98.05(14) 2_655 7_666 ?
O4 Na1 O3 75.97(13) . 7_666 ?
O4 Na1 O3 75.97(13) 2_655 8_465 ?
O4 Na1 O4 101.3(2) 2_655 . ?
O4 Na1 O6 155.73(13) . 6_575 ?
O4 Na1 O6 85.87(12) 2_655 6_575 ?
O4 Na1 O6 85.87(12) . 5_676 ?
O4 Na1 O6 155.73(13) 2_655 5_676 ?
O6 Na1 Ag1 102.85(9) 6_575 4_656 ?
O6 Na1 Ag1 102.85(9) 5_676 3_454 ?
O6 Na1 Ag1 72.22(8) 6_575 3_454 ?
O6 Na1 Ag1 72.22(8) 5_676 4_656 ?
O6 Na1 O3 80.10(12) 5_676 8_465 ?
O6 Na1 O3 106.19(12) 6_575 8_465 ?
O6 Na1 O3 80.10(12) 6_575 7_666 ?
O6 Na1 O3 106.19(12) 5_676 7_666 ?
O6 Na1 O6 97.06(19) 5_676 6_575 ?
S1 O1 Ag1 116.90(19) . . ?
S1 O2 Ag2 118.1(2) . . ?
Ag1 O3 Na1 96.49(12) 6_565 7_666 ?
S1 O3 Ag1 125.9(2) . 6_565 ?
S1 O3 Na1 131.9(2) . 7_666 ?
S2 O4 Na1 148.0(2) . . ?
Ag1 O5 Ag2 93.74(12) 8_465 2_656 ?
S2 O5 Ag1 113.4(2) . 8_465 ?
S2 O5 Ag2 131.3(2) . 2_656 ?
S2 O6 Ag1 109.0(2) . 4_656 ?
S2 O6 Na1 125.9(2) . 5_676 ?
Na1 O6 Ag1 107.82(13) 5_676 4_656 ?
C2 C1 S1 117.2(3) . . ?
C2 C1 C8 121.1(4) . . ?
C8 C1 S1 121.6(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 S2 117.7(3) . . ?
C2 C3 C5 121.0(4) . 5_666 ?
C5 C3 S2 121.3(3) 5_666 . ?
C4 C4 C5 119.9(5) 5_666 . ?
C4 C4 C8 120.2(5) 5_666 5_666 ?
C5 C4 C8 119.9(4) . 5_666 ?
C3 C5 C4 118.8(4) 5_666 . ?
C3 C5 C6 122.7(4) 5_666 . ?
C4 C5 C6 118.6(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
C1 C8 C4 118.7(4) . 5_666 ?
C1 C8 C7 122.9(4) . . ?
C4 C8 C7 118.3(4) 5_666 . ?

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
S1 C1 C2 C3 173.1(4) . . . . ?
S1 C1 C8 C4 -172.0(3) . . . 5_666 ?
S1 C1 C8 C7 10.0(6) . . . . ?
O1 S1 O2 Ag2 -0.1(3) . . . . ?
O1 S1 O3 Ag1 129.0(2) . . . 6_565 ?
O1 S1 O3 Na1 -83.9(3) . . . 7_666 ?
O1 S1 C1 C2 119.4(4) . . . . ?
O1 S1 C1 C8 -64.1(4) . . . . ?
O2 S1 O1 Ag1 -73.4(3) . . . . ?
O2 S1 O3 Ag1 -102.7(3) . . . 6_565 ?
O2 S1 O3 Na1 44.4(3) . . . 7_666 ?
O2 S1 C1 C2 -1.2(4) . . . . ?
O2 S1 C1 C8 175.3(4) . . . . ?
O3 S1 O1 Ag1 54.9(3) . . . . ?
O3 S1 O2 Ag2 -127.6(2) . . . . ?
O3 S1 C1 C2 -121.4(4) . . . . ?
O3 S1 C1 C8 55.1(4) . . . . ?
O4 S2 O5 Ag1 -56.6(3) . . . 8_465 ?
O4 S2 O5 Ag2 61.7(3) . . . 2_656 ?
O4 S2 O6 Ag1 -11.5(3) . . . 4_656 ?
O4 S2 O6 Na1 118.9(3) . . . 5_676 ?
O4 S2 C3 C2 124.5(4) . . . . ?
O4 S2 C3 C5 -55.6(4) . . . 5_666 ?
O5 S2 O4 Na1 61.9(5) . . . . ?
O5 S2 O6 Ag1 -139.7(2) . . . 4_656 ?
O5 S2 O6 Na1 -9.2(3) . . . 5_676 ?
O5 S2 C3 C2 -115.0(4) . . . . ?
O5 S2 C3 C5 64.9(4) . . . 5_666 ?
O6 S2 O4 Na1 -65.8(5) . . . . ?
O6 S2 O5 Ag1 71.7(3) . . . 8_465 ?
O6 S2 O5 Ag2 -170.1(3) . . . 2_656 ?
O6 S2 C3 C2 3.7(4) . . . . ?
O6 S2 C3 C5 -176.3(4) . . . 5_666 ?
C1 S1 O1 Ag1 170.8(2) . . . . ?
C1 S1 O2 Ag2 116.7(2) . . . . ?
C1 S1 O3 Ag1 12.6(3) . . . 6_565 ?
C1 S1 O3 Na1 159.6(3) . . . 7_666 ?
C1 C2 C3 S2 178.5(4) . . . . ?
C1 C2 C3 C5 -1.4(7) . . . 5_666 ?
C2 C1 C8 C4 4.3(7) . . . 5_666 ?
C2 C1 C8 C7 -173.7(4) . . . . ?
C3 S2 O4 Na1 177.9(4) . . . . ?
C3 S2 O5 Ag1 -173.4(2) . . . 8_465 ?
C3 S2 O5 Ag2 -55.1(3) . . . 2_656 ?
C3 S2 O6 Ag1 105.5(2) . . . 4_656 ?
C3 S2 O6 Na1 -124.1(2) . . . 5_676 ?
C3 C5 C6 C7 175.7(4) 5_666 . . . ?
C4 C4 C5 C3 -177.2(5) 5_666 . . 5_666 ?
C4 C4 C5 C6 2.7(7) 5_666 . . . ?
C4 C5 C6 C7 -4.1(7) . . . . ?
C5 C6 C7 C8 1.6(7) . . . . ?
C6 C7 C8 C1 -179.7(4) . . . . ?
C6 C7 C8 C4 2.3(7) . . . 5_666 ?
C8 C1 C2 C3 -3.4(7) . . . . ?
C8 C4 C5 C3 4.0(6) 5_666 . . 5_666 ?
C8 C4 C5 C6 -176.1(4) 5_666 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.202 0.180 0.400 9.9 2.6 ?
2 0.202 0.820 0.900 9.9 2.0 ?
3 0.298 0.320 0.600 9.9 0.0 ?
4 0.298 0.680 0.100 9.9 0.0 ?
5 0.702 0.320 0.900 9.9 2.0 ?
6 0.702 0.680 0.400 9.9 2.5 ?
7 0.798 0.180 0.100 9.9 0.0 ?
8 0.798 0.820 0.600 9.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.619
_oxdiff_exptl_absorpt_empirical_full_min 0.668
####################################################################### 
# 
# 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-PTSA-350k
_database_code_depnum_ccdc_archive 'CCDC 2348221'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C64 H24 Ag12 Na4 O48 S16)'
_chemical_formula_sum            'C16 H6 Ag3 Na O12 S4'
_chemical_formula_weight         865.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOSAgNa
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.62701(18)
_cell_length_b                   13.44866(17)
_cell_length_c                   11.38885(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.7379(11)
_cell_angle_gamma                90
_cell_volume                     2087.01(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    350.0(1)
_cell_measurement_theta_max      74.5440
_cell_measurement_theta_min      3.8520
_shelx_estimated_absorpt_T_max   0.498
_shelx_estimated_absorpt_T_min   0.294
_exptl_absorpt_coefficient_mu    26.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.811
_diffrn_reflns_theta_min         4.620
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      350.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 125.00   0.50    0.05    --  103.25  30.00  30.00   52
  2  ω    129.00 165.00   0.50    0.05    --  103.25  30.00  30.00   72
  3  ω    144.00 170.00   0.50    0.05    --  103.25  15.00   0.00   52
  4  ω     91.00 138.00   0.50    0.05    --  103.25  15.00   0.00   94
  5  ω    103.00 163.00   0.50    0.05    --  103.25  45.00 -90.00  120
  6  ω     92.00 171.00   0.50    0.05    --  103.25  45.00-150.00  158
  7  ω     36.00  95.00   0.50    0.05    --  103.25 -94.00   0.00  118
  8  ω     37.00  86.00   0.50    0.05    --  103.25 -94.00  60.00   98
  9  ω     43.00 110.00   0.50    0.05    --  103.25-125.00 150.00  134
 10  ω     33.00 115.00   0.50    0.05    --  103.25-131.00  15.01  164
 11  ω     56.00  89.00   0.50    0.05    --  103.25-125.00 -30.00   66
 12  ω     31.00  98.00   0.50    0.05    --  103.25-125.00-180.00  134
 13  ω     31.00  77.00   0.50    0.05    --  103.25 -94.00-180.00   92
 14  ω     -1.00  63.00   0.50    0.05    --   48.70 -77.00 -30.00  128
 15  ω     31.00  74.00   0.50    0.05    --  103.25 -61.00 -90.00   86
 16  ω     39.00  64.00   0.50    0.05    --  103.25 -61.00   0.00   50
 17  ω     -3.00  25.00   0.50    0.05    --  -48.70  19.00 150.00   56
 18  ω    -19.00  27.00   0.50    0.05    --  -48.70  19.00 120.00   92
 19  ω    -64.00 -36.00   0.50    0.05    -- -101.00  61.00 120.00   56
 20  ω    -22.00  24.00   0.50    0.05    --  -48.70  37.00   0.00   92
 21  ω    -96.00 -71.00   0.50    0.05    --  -48.70 125.00 -90.00   50
 22  ω   -112.00 -50.00   0.50    0.05    -- -101.00 125.00-180.00  124
 23  ω    -93.00 -30.00   0.50    0.05    -- -101.00 125.00-150.00  126
 24  ω   -112.00 -46.00   0.50    0.05    -- -101.00 125.00-120.00  132
 25  ω   -111.00 -85.00   0.50    0.05    -- -101.00 125.00 -60.00   52
 26  ω    -61.00 -31.00   0.50    0.05    -- -101.00 125.00  30.00   60
 27  ω   -112.00 -75.00   0.50    0.05    -- -101.00 125.00  60.00   74
 28  ω   -111.00 -85.00   0.50    0.05    -- -101.00 125.00  30.00   52
 29  ω   -174.00 -89.00   0.50    0.05    -- -101.00 -15.00-180.00  170
 30  ω   -114.00 -37.00   0.50    0.05    --  -48.70 -57.00-150.00  154
 31  ω   -174.00-133.00   0.50    0.05    -- -101.00 -30.00 120.00   82
 32  ω   -130.00 -95.00   0.50    0.05    -- -101.00 -30.00 120.00   70
 33  ω   -120.00 -78.00   0.50    0.05    --  -48.70-125.00  30.00   84
 34  ω   -117.00 -81.00   0.50    0.05    --  -48.70-125.00 150.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0099714000
_diffrn_orient_matrix_UB_12      -0.1038509000
_diffrn_orient_matrix_UB_13      0.0557846000
_diffrn_orient_matrix_UB_21      -0.1073929000
_diffrn_orient_matrix_UB_22      -0.0056021000
_diffrn_orient_matrix_UB_23      -0.0432847000
_diffrn_orient_matrix_UB_31      0.0338557000
_diffrn_orient_matrix_UB_32      -0.0480507000
_diffrn_orient_matrix_UB_33      -0.1153960000
_diffrn_oxdiff_digest_frames     
;
01e8fe99d2dbca4a806caf8f0711f7716400052db77
;
_diffrn_oxdiff_digest_hkl        
;
0115afe804f4bcdd0c35e6cb9d436ed397b750
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2017
_reflns_number_total             2100
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.396
_refine_diff_density_min         -2.704
_refine_diff_density_rms         0.279
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.071
_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)+(0.0845P)²+21.9089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1358
_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), C7(H7), C8(H8)
;
_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 0.18438(4) 0.49011(4) -0.01390(4) 0.0417(2) Uani 1 1 d . . . . .
Ag2 Ag 0.250000 0.750000 0.000000 0.0817(4) Uani 1 2 d S T P . .
S1 S 0.26415(8) 0.59684(9) 0.22374(10) 0.0181(3) Uani 1 1 d . . . . .
S2 S 0.50166(8) 0.84483(8) 0.46787(11) 0.0191(3) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.9730(2) 0.750000 0.0206(6) Uani 1 2 d S T P . .
O1 O 0.1884(3) 0.5424(3) 0.2855(3) 0.0288(8) Uani 1 1 d . . . . .
O2 O 0.2993(3) 0.5410(4) 0.1229(3) 0.0376(10) Uani 1 1 d . . . . .
O3 O 0.2354(3) 0.6975(3) 0.1942(4) 0.0379(10) Uani 1 1 d . . . . .
O4 O 0.4860(4) 0.8636(3) 0.5904(4) 0.0386(10) Uani 1 1 d . . . . .
O5 O 0.6047(3) 0.8505(3) 0.4371(5) 0.0375(10) Uani 1 1 d . . . . .
O6 O 0.4411(3) 0.9071(3) 0.3920(4) 0.0333(9) Uani 1 1 d . . . . .
C1 C 0.3645(3) 0.6088(3) 0.3246(4) 0.0184(9) Uani 1 1 d . . . . .
C2 C 0.3946(4) 0.7048(4) 0.3524(5) 0.0226(10) Uani 1 1 d . . . . .
H2 H 0.367718 0.758743 0.312291 0.027 Uiso 1 1 calc R . . . .
C3 C 0.4648(4) 0.7202(3) 0.4396(4) 0.0191(9) Uani 1 1 d . . . . .
C4 C 0.5051(3) 0.6401(3) 0.5030(4) 0.0161(9) Uani 1 1 d . . . . .
C5 C 0.4786(3) 0.5412(3) 0.4702(4) 0.0144(9) Uani 1 1 d . . . . .
C6 C 0.4075(3) 0.5254(3) 0.3791(4) 0.0155(9) Uani 1 1 d . . . . .
C7 C 0.3849(4) 0.4248(4) 0.3448(4) 0.0198(9) Uani 1 1 d . . . . .
H7 H 0.340204 0.413467 0.283900 0.024 Uiso 1 1 calc R . . . .
C8 C 0.4278(4) 0.3467(4) 0.3997(4) 0.0215(10) Uani 1 1 d . . . . .
H8 H 0.413573 0.282611 0.373874 0.026 Uiso 1 1 calc R . . . .


_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 Na1 3.6636(5) 3_444 ?
Ag1 O1 2.327(4) 6_565 ?
Ag1 O2 2.299(4) . ?
Ag1 O5 2.464(4) 8_465 ?
Ag1 O6 2.482(5) 4_545 ?
Ag2 O3 2.332(4) 7_565 ?
Ag2 O3 2.332(4) . ?
Ag2 O5 2.494(4) 8_465 ?
Ag2 O5 2.494(4) 2_655 ?
S1 O1 1.455(4) . ?
S1 O2 1.458(4) . ?
S1 O3 1.447(4) . ?
S1 C1 1.782(5) . ?
S2 O4 1.437(4) . ?
S2 O5 1.454(4) . ?
S2 O6 1.452(4) . ?
S2 C3 1.778(5) . ?
Na1 O1 2.601(4) 7_566 ?
Na1 O1 2.601(4) 8_566 ?
Na1 O4 2.344(4) . ?
Na1 O4 2.344(4) 2_656 ?
Na1 O6 2.428(5) 6_576 ?
Na1 O6 2.428(5) 5_676 ?
C1 C2 1.389(7) . ?
C1 C6 1.406(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(7) . ?
C3 C4 1.405(6) . ?
C4 C5 1.426(6) . ?
C4 C8 1.438(6) 5_666 ?
C5 C5 1.421(9) 5_666 ?
C5 C6 1.426(6) . ?
C6 C7 1.440(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.352(7) . ?
C8 H8 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
O1 Ag1 Na1 44.94(9) 6_565 3_444 ?
O1 Ag1 O5 87.52(16) 6_565 8_465 ?
O1 Ag1 O6 119.31(14) 6_565 4_545 ?
O2 Ag1 Na1 166.14(14) . 3_444 ?
O2 Ag1 O1 134.18(15) . 6_565 ?
O2 Ag1 O5 100.89(17) . 8_465 ?
O2 Ag1 O6 102.89(15) . 4_545 ?
O5 Ag1 Na1 65.95(12) 8_465 3_444 ?
O5 Ag1 O6 102.33(14) 8_465 4_545 ?
O6 Ag1 Na1 84.91(9) 4_545 3_444 ?
O3 Ag2 O3 180.0(2) 7_565 . ?
O3 Ag2 O5 88.22(16) 7_565 8_465 ?
O3 Ag2 O5 91.78(16) . 8_465 ?
O3 Ag2 O5 88.22(16) . 2_655 ?
O3 Ag2 O5 91.78(16) 7_565 2_655 ?
O5 Ag2 O5 180.0 8_465 2_655 ?
O1 S1 O2 111.3(3) . . ?
O1 S1 C1 106.1(2) . . ?
O2 S1 C1 107.3(2) . . ?
O3 S1 O1 113.0(3) . . ?
O3 S1 O2 112.9(3) . . ?
O3 S1 C1 105.6(2) . . ?
O4 S2 O5 112.4(3) . . ?
O4 S2 O6 112.7(3) . . ?
O4 S2 C3 107.2(2) . . ?
O5 S2 C3 106.1(2) . . ?
O6 S2 O5 111.7(3) . . ?
O6 S2 C3 106.2(2) . . ?
Ag1 Na1 Ag1 172.78(9) 3_556 4 ?
O1 Na1 Ag1 141.72(8) 8_566 4 ?
O1 Na1 Ag1 141.72(8) 7_566 3_556 ?
O1 Na1 Ag1 39.19(8) 7_566 4 ?
O1 Na1 Ag1 39.19(8) 8_566 3_556 ?
O1 Na1 O1 170.9(2) 7_566 8_566 ?
O4 Na1 Ag1 54.70(12) . 4 ?
O4 Na1 Ag1 54.70(12) 2_656 3_556 ?
O4 Na1 Ag1 131.06(14) . 3_556 ?
O4 Na1 Ag1 131.06(14) 2_656 4 ?
O4 Na1 O1 76.07(16) . 7_566 ?
O4 Na1 O1 76.07(16) 2_656 8_566 ?
O4 Na1 O1 98.12(16) . 8_566 ?
O4 Na1 O1 98.12(16) 2_656 7_566 ?
O4 Na1 O4 102.3(2) 2_656 . ?
O4 Na1 O6 85.68(15) . 5_676 ?
O4 Na1 O6 155.37(16) 2_656 5_676 ?
O4 Na1 O6 155.37(16) . 6_576 ?
O4 Na1 O6 85.68(15) 2_656 6_576 ?
O6 Na1 Ag1 102.57(10) 5_676 3_556 ?
O6 Na1 Ag1 102.57(10) 6_576 4 ?
O6 Na1 Ag1 72.46(10) 5_676 4 ?
O6 Na1 Ag1 72.46(10) 6_576 3_556 ?
O6 Na1 O1 106.44(14) 5_676 7_566 ?
O6 Na1 O1 79.76(14) 5_676 8_566 ?
O6 Na1 O1 79.76(14) 6_576 7_566 ?
O6 Na1 O1 106.44(14) 6_576 8_566 ?
O6 Na1 O6 96.7(2) 6_576 5_676 ?
Ag1 O1 Na1 95.87(13) 6_566 7_566 ?
S1 O1 Ag1 126.5(2) . 6_566 ?
S1 O1 Na1 132.1(2) . 7_566 ?
S1 O2 Ag1 117.3(2) . . ?
S1 O3 Ag2 118.5(3) . . ?
S2 O4 Na1 148.4(3) . . ?
Ag1 O5 Ag2 93.46(15) 8_566 2_655 ?
S2 O5 Ag1 114.5(2) . 8_566 ?
S2 O5 Ag2 131.9(3) . 2_655 ?
S2 O6 Ag1 108.5(3) . 4 ?
S2 O6 Na1 126.1(3) . 5_676 ?
Na1 O6 Ag1 108.04(14) 5_676 4 ?
C2 C1 S1 116.9(4) . . ?
C2 C1 C6 121.4(4) . . ?
C6 C1 S1 121.6(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 S2 117.5(4) . . ?
C2 C3 C4 121.0(4) . . ?
C4 C3 S2 121.5(4) . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 C8 122.8(4) . 5_666 ?
C5 C4 C8 118.3(4) . 5_666 ?
C4 C5 C6 119.8(4) . . ?
C5 C5 C4 120.0(5) 5_666 . ?
C5 C5 C6 120.2(5) 5_666 . ?
C1 C6 C5 118.5(4) . . ?
C1 C6 C7 122.9(4) . . ?
C5 C6 C7 118.5(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C4 C8 H8 119.1 5_666 . ?
C7 C8 C4 121.8(4) . 5_666 ?
C7 C8 H8 119.1 . . ?

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
S1 C1 C2 C3 172.9(4) . . . . ?
S1 C1 C6 C5 -171.9(4) . . . . ?
S1 C1 C6 C7 10.0(7) . . . . ?
S2 C3 C4 C5 -175.0(4) . . . . ?
S2 C3 C4 C8 5.1(7) . . . 5_666 ?
O1 S1 O2 Ag1 55.3(4) . . . . ?
O1 S1 O3 Ag2 -127.7(3) . . . . ?
O1 S1 C1 C2 -121.1(4) . . . . ?
O1 S1 C1 C6 55.3(5) . . . . ?
O2 S1 O1 Ag1 129.1(3) . . . 6_566 ?
O2 S1 O1 Na1 -83.9(4) . . . 7_566 ?
O2 S1 O3 Ag2 -0.2(4) . . . . ?
O2 S1 C1 C2 119.8(4) . . . . ?
O2 S1 C1 C6 -63.8(5) . . . . ?
O3 S1 O1 Ag1 -102.6(3) . . . 6_566 ?
O3 S1 O1 Na1 44.4(4) . . . 7_566 ?
O3 S1 O2 Ag1 -73.0(4) . . . . ?
O3 S1 C1 C2 -0.8(5) . . . . ?
O3 S1 C1 C6 175.5(4) . . . . ?
O4 S2 O5 Ag1 -56.8(3) . . . 8_566 ?
O4 S2 O5 Ag2 63.1(4) . . . 2_655 ?
O4 S2 O6 Ag1 -11.7(3) . . . 4 ?
O4 S2 O6 Na1 118.6(3) . . . 5_676 ?
O4 S2 C3 C2 124.2(5) . . . . ?
O4 S2 C3 C4 -55.9(5) . . . . ?
O5 S2 O4 Na1 60.3(6) . . . . ?
O5 S2 O6 Ag1 -139.4(2) . . . 4 ?
O5 S2 O6 Na1 -9.0(4) . . . 5_676 ?
O5 S2 C3 C2 -115.5(5) . . . . ?
O5 S2 C3 C4 64.5(5) . . . . ?
O6 S2 O4 Na1 -67.0(7) . . . . ?
O6 S2 O5 Ag1 71.0(3) . . . 8_566 ?
O6 S2 O5 Ag2 -169.1(3) . . . 2_655 ?
O6 S2 C3 C2 3.5(5) . . . . ?
O6 S2 C3 C4 -176.6(4) . . . . ?
C1 S1 O1 Ag1 12.6(4) . . . 6_566 ?
C1 S1 O1 Na1 159.7(3) . . . 7_566 ?
C1 S1 O2 Ag1 171.0(3) . . . . ?
C1 S1 O3 Ag2 116.8(3) . . . . ?
C1 C2 C3 S2 178.6(4) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C1 C6 C7 C8 -179.9(5) . . . . ?
C2 C1 C6 C5 4.3(7) . . . . ?
C2 C1 C6 C7 -173.8(5) . . . . ?
C2 C3 C4 C5 4.9(7) . . . . ?
C2 C3 C4 C8 -174.9(5) . . . 5_666 ?
C3 S2 O4 Na1 176.5(5) . . . . ?
C3 S2 O5 Ag1 -173.7(2) . . . 8_566 ?
C3 S2 O5 Ag2 -53.8(4) . . . 2_655 ?
C3 S2 O6 Ag1 105.4(2) . . . 4 ?
C3 S2 O6 Na1 -124.2(3) . . . 5_676 ?
C3 C4 C5 C5 177.5(5) . . . 5_666 ?
C3 C4 C5 C6 -4.0(7) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C4 C5 C6 C7 177.7(4) . . . . ?
C5 C5 C6 C1 178.0(5) 5_666 . . . ?
C5 C5 C6 C7 -3.8(8) 5_666 . . . ?
C5 C6 C7 C8 2.0(8) . . . . ?
C6 C1 C2 C3 -3.4(8) . . . . ?
C6 C7 C8 C4 2.2(8) . . . 5_666 ?
C8 C4 C5 C5 -2.6(8) 5_666 . . 5_666 ?
C8 C4 C5 C6 175.9(5) 5_666 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.203 0.182 0.900 10.5 2.6 ?
2 0.203 0.818 0.400 10.5 2.0 ?
3 0.297 0.318 0.100 10.5 0.0 ?
4 0.297 0.682 0.600 10.5 1.0 ?
5 0.703 0.318 0.400 10.5 2.0 ?
6 0.703 0.682 0.900 10.5 2.6 ?
7 0.797 0.182 0.600 10.5 1.0 ?
8 0.797 0.818 0.100 10.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.613
_oxdiff_exptl_absorpt_empirical_full_min 0.725
####################################################################### 
# 
# 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-PTSA-400k
_database_code_depnum_ccdc_archive 'CCDC 2348222'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C64 H24 Ag12 Na4 O48 S16)'
_chemical_formula_sum            'C16 H6 Ag3 Na O12 S4'
_chemical_formula_weight         865.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOSAgNa
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.6495(3)
_cell_length_b                   13.4499(3)
_cell_length_c                   11.3903(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.8540(18)
_cell_angle_gamma                90
_cell_volume                     2090.84(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8674
_cell_measurement_temperature    400.0(1)
_cell_measurement_theta_max      74.5880
_cell_measurement_theta_min      4.5370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    26.919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11186
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.930
_diffrn_reflns_theta_min         4.616
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      400.0(1)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  66.00   0.50    0.05    --   48.70  57.00 120.00   62
  2  ω     69.00  95.00   0.50    0.05    --   48.70  57.00 120.00   52
  3  ω     85.00 113.00   0.50    0.05    --   48.70  37.00  60.00   56
  4  ω     40.00  73.00   0.50    0.05    --   48.70  37.00  60.00   66
  5  ω    -20.00  26.00   0.50    0.05    --  -48.70  19.00 -60.00   92
  6  ω    -38.00  23.00   0.50    0.05    --  -48.70  37.00   0.00  122
  7  ω   -102.00 -28.00   0.50    0.08    -- -101.00  77.00  90.00  148
  8  ω    -79.00 -40.00   0.50    0.08    -- -101.00  77.00  30.00   78
  9  ω    -68.00 -30.00   0.50    0.08    -- -101.00  61.00 -60.00   76
 10  ω    137.00 177.00   0.50    0.08    --  103.25  30.00 -30.00   80
 11  ω    125.00 175.00   0.50    0.08    --  103.25  45.00 -60.00  100
 12  ω     94.00 160.00   0.50    0.08    --  103.25  30.00-120.00  132
 13  ω    133.00 162.00   0.50    0.08    --  103.25  30.00  30.00   58
 14  ω     92.00 128.00   0.50    0.08    --  103.25  30.00  30.00   72
 15  ω    -17.00  27.00   0.50    0.05    --   48.70 -37.00 120.00   88
 16  ω     33.00  71.00   0.50    0.08    --  103.25 -61.00 -60.00   76
 17  ω     31.00  73.00   0.50    0.08    --  103.25 -77.00  60.00   84
 18  ω     47.00  73.00   0.50    0.08    --  103.25 -61.00 150.00   52
 19  ω     32.00  91.00   0.50    0.08    --  103.25 -94.00 150.00  118
 20  ω     34.00  74.00   0.50    0.08    --  103.25-125.00 -90.00   80
 21  ω     68.00 108.00   0.50    0.08    --  103.25-125.00-120.00   80
 22  ω     47.00  94.00   0.50    0.08    --  103.25-125.00 -60.00   94
 23  ω     21.00  59.00   0.50    0.05    --   48.70-125.00-150.00   76
 24  ω     63.00  88.00   0.50    0.05    --   48.70-125.00-150.00   50
 25  ω     82.00 108.00   0.50    0.08    --  103.25-125.00-180.00   52
 26  ω     38.00  65.00   0.50    0.08    --  103.25-125.00-180.00   54
 27  ω     79.00 111.00   0.50    0.08    --  103.25-125.00 -90.00   64
 28  ω     69.00  94.00   0.50    0.08    --  103.25 -94.00 120.00   50
 29  ω     38.00 103.00   0.50    0.08    --  103.25 -94.00 -60.00  130
 30  ω   -108.00 -76.00   0.50    0.05    --  -48.70-125.00 -60.00   64
 31  ω   -119.00 -77.00   0.50    0.05    --  -48.70-125.00-150.00   84
 32  ω   -118.00 -89.00   0.50    0.08    -- -101.00 -45.00 -60.00   58
 33  ω   -167.00-132.00   0.50    0.08    -- -101.00 -45.00 -60.00   70
 34  ω   -170.00 -90.00   0.50    0.08    -- -101.00 -45.00 150.00  160
 35  ω   -173.00 -87.00   0.50    0.08    -- -101.00 -77.00  60.00  172
 36  ω   -112.00 -86.00   0.50    0.08    -- -101.00 125.00   0.00   52
 37  ω   -100.00 -75.00   0.50    0.08    -- -101.00 125.00  30.00   50
 38  ω    -53.00 -28.00   0.50    0.08    -- -101.00 125.00  30.00   50
 39  ω   -126.00 -42.00   0.50    0.08    -- -101.00 144.00  51.93  168
 40  ω   -112.00 -86.00   0.50    0.08    -- -101.00 125.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0050725000
_diffrn_orient_matrix_UB_12      -0.1044021000
_diffrn_orient_matrix_UB_13      -0.0553474000
_diffrn_orient_matrix_UB_21      0.1078282000
_diffrn_orient_matrix_UB_22      -0.0182225000
_diffrn_orient_matrix_UB_23      0.0356971000
_diffrn_orient_matrix_UB_31      -0.0330900000
_diffrn_orient_matrix_UB_32      -0.0433931000
_diffrn_orient_matrix_UB_33      0.1181415000
_diffrn_oxdiff_digest_frames     
;
01edb0f6c539f0ecbc5d6df56af2234295000629d21
;
_diffrn_oxdiff_digest_hkl        
;
0165862be0820477f2d01bc6d27fcb2ca21754
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1993
_reflns_number_total             2105
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.681
_refine_diff_density_min         -2.342
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.102
_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)+(0.0817P)²+25.4670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1459
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Ag2-O2 \\sim Ag2A-O2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Ag2) = Uanis(Ag2A)
4. Others
 Sof(Ag2A)=0.5*(1-FVAR(2))
 Sof(Ag2)=0.5*FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8)
;
_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 0.18450(4) 0.50981(5) -0.01423(5) 0.0491(2) Uani 1 1 d . . . . .
Ag2 Ag 0.250000 0.250000 0.000000 0.049(3) Uani 0.480(13) 2 d DS T P A 1
S1 S 0.26434(9) 0.40341(9) 0.22356(11) 0.0221(3) Uani 1 1 d . . . . .
S2 S 0.50119(10) 0.15521(8) 0.46775(12) 0.0231(3) Uani 1 1 d . . . . .
Na1 Na 0.500000 -0.0271(2) 0.250000 0.0222(6) Uani 1 2 d S T P . .
O1 O 0.2991(3) 0.4597(5) 0.1228(4) 0.0436(12) Uani 1 1 d . . . . .
O2 O 0.2358(4) 0.3030(3) 0.1934(5) 0.0443(12) Uani 1 1 d D . . . .
O3 O 0.1887(3) 0.4577(4) 0.2854(4) 0.0350(10) Uani 1 1 d . . . . .
O4 O 0.4409(4) 0.0930(3) 0.3915(5) 0.0392(11) Uani 1 1 d . . . . .
O5 O 0.4852(5) 0.1366(3) 0.5900(4) 0.0462(12) Uani 1 1 d . . . . .
O6 O 0.6042(3) 0.1498(3) 0.4375(5) 0.0432(12) Uani 1 1 d . . . . .
C1 C 0.3642(4) 0.3911(4) 0.3246(5) 0.0212(10) Uani 1 1 d . . . . .
C2 C 0.3947(4) 0.2953(4) 0.3520(5) 0.0260(11) Uani 1 1 d . . . . .
H2 H 0.368229 0.241410 0.311509 0.031 Uiso 1 1 calc R . . . .
C3 C 0.4648(4) 0.2799(4) 0.4398(5) 0.0220(10) Uani 1 1 d . . . . .
C4 C 0.5052(4) 0.3598(4) 0.5033(4) 0.0190(10) Uani 1 1 d . . . . .
C5 C 0.4787(4) 0.4589(3) 0.4702(4) 0.0167(9) Uani 1 1 d . . . . .
C6 C 0.4075(4) 0.4748(4) 0.3790(4) 0.0186(10) Uani 1 1 d . . . . .
C7 C 0.3854(4) 0.5752(4) 0.3448(5) 0.0243(11) Uani 1 1 d . . . . .
H7 H 0.340929 0.586696 0.283585 0.029 Uiso 1 1 calc R . . . .
C8 C 0.5719(4) 0.3466(4) 0.5998(5) 0.0251(11) Uani 1 1 d . . . . .
H8 H 0.586332 0.282471 0.625349 0.030 Uiso 1 1 calc R . . . .
Ag2A Ag 0.2289(10) 0.2250(12) 0.0135(10) 0.049(3) Uani 0.260(6) 1 d D . . A 2


_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 Na1 3.6614(6) 7 ?
Ag1 O1 2.294(4) . ?
Ag1 O3 2.325(4) 6_565 ?
Ag1 O4 2.492(5) 4 ?
Ag1 O6 2.468(5) 8_455 ?
Ag1 Ag2A 3.372(14) 7 ?
Ag2 O2 2.326(5) 7 ?
Ag2 O2 2.326(5) . ?
Ag2 O6 2.498(5) 8_455 ?
Ag2 O6 2.498(5) 2_655 ?
S1 O1 1.460(5) . ?
S1 O2 1.446(5) . ?
S1 O3 1.455(4) . ?
S1 C1 1.779(5) . ?
S2 O4 1.452(4) . ?
S2 O5 1.435(5) . ?
S2 O6 1.455(5) . ?
S2 C3 1.777(5) . ?
Na1 O3 2.609(4) 3_545 ?
Na1 O3 2.609(4) 4_545 ?
Na1 O4 2.428(5) 2_655 ?
Na1 O4 2.428(5) . ?
Na1 O5 2.349(5) 5_656 ?
Na1 O5 2.349(5) 6 ?
O2 Ag2A 2.302(11) . ?
O2 Ag2A 2.442(13) 7 ?
O6 Ag2A 2.538(14) 8_556 ?
O6 Ag2A 2.547(12) 2_655 ?
C1 C2 1.387(7) . ?
C1 C6 1.410(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(7) . ?
C3 C4 1.404(7) . ?
C4 C5 1.430(7) . ?
C4 C8 1.428(7) . ?
C5 C5 1.418(9) 5_666 ?
C5 C6 1.428(7) . ?
C6 C7 1.436(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.355(7) 5_666 ?
C8 H8 0.9300 . ?
C8 Ag2A 2.558(18) 8_556 ?
Ag2A Ag2A 0.94(4) 7 ?

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
O1 Ag1 Na1 166.40(16) . 7 ?
O1 Ag1 O3 134.14(17) . 6_565 ?
O1 Ag1 O4 102.56(17) . 4 ?
O1 Ag1 O6 101.0(2) . 8_455 ?
O1 Ag1 Ag2A 59.2(2) . 7 ?
O3 Ag1 Na1 45.16(11) 6_565 7 ?
O3 Ag1 O4 119.58(16) 6_565 4 ?
O3 Ag1 O6 87.82(18) 6_565 8_455 ?
O3 Ag1 Ag2A 99.5(2) 6_565 7 ?
O4 Ag1 Na1 84.97(10) 4 7 ?
O4 Ag1 Ag2A 131.5(3) 4 7 ?
O6 Ag1 Na1 66.02(13) 8_455 7 ?
O6 Ag1 O4 102.08(15) 8_455 4 ?
O6 Ag1 Ag2A 48.7(3) 8_455 7 ?
O2 Ag2 O2 180.0 7 . ?
O2 Ag2 O6 91.58(18) 7 2_655 ?
O2 Ag2 O6 91.58(18) . 8_455 ?
O2 Ag2 O6 88.42(18) . 2_655 ?
O2 Ag2 O6 88.42(18) 7 8_455 ?
O6 Ag2 O6 180.0(3) 8_455 2_655 ?
O1 S1 C1 107.6(3) . . ?
O2 S1 O1 112.8(3) . . ?
O2 S1 O3 113.2(3) . . ?
O2 S1 C1 105.5(3) . . ?
O3 S1 O1 111.2(3) . . ?
O3 S1 C1 106.0(2) . . ?
O4 S2 O6 111.7(3) . . ?
O4 S2 C3 106.4(3) . . ?
O5 S2 O4 112.8(3) . . ?
O5 S2 O6 112.5(3) . . ?
O5 S2 C3 107.0(3) . . ?
O6 S2 C3 105.9(3) . . ?
Ag1 Na1 Ag1 172.73(9) 8_556 7 ?
O3 Na1 Ag1 141.71(10) 4_545 8_556 ?
O3 Na1 Ag1 39.20(10) 4_545 7 ?
O3 Na1 Ag1 39.20(10) 3_545 8_556 ?
O3 Na1 Ag1 141.71(10) 3_545 7 ?
O3 Na1 O3 171.0(3) 4_545 3_545 ?
O4 Na1 Ag1 102.29(11) 2_655 8_556 ?
O4 Na1 Ag1 102.29(11) . 7 ?
O4 Na1 Ag1 72.70(11) 2_655 7 ?
O4 Na1 Ag1 72.70(11) . 8_556 ?
O4 Na1 O3 106.65(15) . 3_545 ?
O4 Na1 O3 79.50(15) . 4_545 ?
O4 Na1 O3 106.65(15) 2_655 4_545 ?
O4 Na1 O3 79.50(15) 2_655 3_545 ?
O4 Na1 O4 96.6(3) 2_655 . ?
O5 Na1 Ag1 54.59(14) 5_656 8_556 ?
O5 Na1 Ag1 131.22(16) 6 8_556 ?
O5 Na1 Ag1 131.22(16) 5_656 7 ?
O5 Na1 Ag1 54.59(14) 6 7 ?
O5 Na1 O3 98.29(19) 6 3_545 ?
O5 Na1 O3 75.97(19) 5_656 3_545 ?
O5 Na1 O3 98.29(19) 5_656 4_545 ?
O5 Na1 O3 75.97(19) 6 4_545 ?
O5 Na1 O4 85.88(17) 6 2_655 ?
O5 Na1 O4 85.88(17) 5_656 . ?
O5 Na1 O4 154.99(18) 5_656 2_655 ?
O5 Na1 O4 154.99(18) 6 . ?
O5 Na1 O5 102.4(3) 6 5_656 ?
S1 O1 Ag1 117.5(3) . . ?
Ag2 O2 Ag2A 11.0(4) . 7 ?
S1 O2 Ag2 119.0(3) . . ?
S1 O2 Ag2A 108.5(5) . 7 ?
S1 O2 Ag2A 130.1(6) . . ?
Ag1 O3 Na1 95.64(15) 6_566 3_455 ?
S1 O3 Ag1 126.7(3) . 6_566 ?
S1 O3 Na1 132.1(3) . 3_455 ?
S2 O4 Ag1 108.1(3) . 4_545 ?
S2 O4 Na1 126.1(3) . . ?
Na1 O4 Ag1 108.13(16) . 4_545 ?
S2 O5 Na1 148.2(3) . 5_656 ?
Ag1 O6 Ag2 93.25(16) 8_556 2_655 ?
Ag1 O6 Ag2A 84.5(4) 8_556 2_655 ?
Ag1 O6 Ag2A 102.0(4) 8_556 8_556 ?
Ag2 O6 Ag2A 10.7(4) 2_655 8_556 ?
Ag2 O6 Ag2A 10.7(4) 2_655 2_655 ?
S2 O6 Ag1 114.7(3) . 8_556 ?
S2 O6 Ag2 132.4(3) . 2_655 ?
S2 O6 Ag2A 122.1(5) . 8_556 ?
S2 O6 Ag2A 142.5(5) . 2_655 ?
C2 C1 S1 117.2(4) . . ?
C2 C1 C6 121.4(4) . . ?
C6 C1 S1 121.4(4) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 S2 117.3(4) . . ?
C2 C3 C4 121.2(5) . . ?
C4 C3 S2 121.6(4) . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 C8 122.8(4) . . ?
C8 C4 C5 118.4(4) . . ?
C5 C5 C4 120.0(5) 5_666 . ?
C5 C5 C6 120.2(5) 5_666 . ?
C6 C5 C4 119.9(4) . . ?
C1 C6 C5 118.4(4) . . ?
C1 C6 C7 123.2(4) . . ?
C5 C6 C7 118.4(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(5) 5_666 . ?
C8 C7 H7 119.4 5_666 . ?
C4 C8 H8 119.1 . . ?
C4 C8 Ag2A 106.2(4) . 8_556 ?
C7 C8 C4 121.8(5) 5_666 . ?
C7 C8 H8 119.1 5_666 . ?
C7 C8 Ag2A 96.5(5) 5_666 8_556 ?
Ag2A C8 H8 66.2 8_556 . ?
O2 Ag2A Ag1 114.5(5) . 7 ?
O2 Ag2A Ag1 77.5(3) 7 7 ?
O2 Ag2A O2 157.4(9) . 7 ?
O2 Ag2A O6 91.1(4) . 8_455 ?
O2 Ag2A O6 85.0(5) 7 8_455 ?
O2 Ag2A O6 87.8(4) 7 2_655 ?
O2 Ag2A O6 87.8(4) . 2_655 ?
O2 Ag2A C8 119.4(5) 7 8_455 ?
O2 Ag2A C8 81.6(5) . 8_455 ?
O6 Ag2A Ag1 46.8(2) 2_655 7 ?
O6 Ag2A Ag1 148.9(5) 8_455 7 ?
O6 Ag2A O6 158.7(8) 8_455 2_655 ?
O6 Ag2A C8 121.2(7) 2_655 8_455 ?
O6 Ag2A C8 79.6(4) 8_455 8_455 ?
C8 Ag2A Ag1 86.7(5) 8_455 7 ?
Ag2A Ag2A O2 87.0(12) 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
S1 C1 C2 C3 -172.8(5) . . . . ?
S1 C1 C6 C5 172.1(4) . . . . ?
S1 C1 C6 C7 -9.8(8) . . . . ?
S2 C3 C4 C5 175.0(4) . . . . ?
S2 C3 C4 C8 -5.0(8) . . . . ?
O1 S1 O2 Ag2 0.3(4) . . . . ?
O1 S1 O2 Ag2A -4.0(6) . . . . ?
O1 S1 O2 Ag2A 3.6(4) . . . 7 ?
O1 S1 O3 Ag1 -129.1(3) . . . 6_566 ?
O1 S1 O3 Na1 83.9(4) . . . 3_455 ?
O1 S1 C1 C2 -119.7(5) . . . . ?
O1 S1 C1 C6 63.3(5) . . . . ?
O2 S1 O1 Ag1 72.7(4) . . . . ?
O2 S1 O3 Ag1 102.8(4) . . . 6_566 ?
O2 S1 O3 Na1 -44.2(5) . . . 3_455 ?
O2 S1 C1 C2 0.9(6) . . . . ?
O2 S1 C1 C6 -176.0(5) . . . . ?
O3 S1 O1 Ag1 -55.7(4) . . . . ?
O3 S1 O2 Ag2 127.6(3) . . . . ?
O3 S1 O2 Ag2A 123.3(5) . . . . ?
O3 S1 O2 Ag2A 130.9(4) . . . 7 ?
O3 S1 C1 C2 121.3(5) . . . . ?
O3 S1 C1 C6 -55.7(5) . . . . ?
O4 S2 O5 Na1 67.8(8) . . . 5_656 ?
O4 S2 O6 Ag1 -70.9(4) . . . 8_556 ?
O4 S2 O6 Ag2 168.8(4) . . . 2_655 ?
O4 S2 O6 Ag2A 165.1(4) . . . 8_556 ?
O4 S2 O6 Ag2A 173.9(6) . . . 2_655 ?
O4 S2 C3 C2 -3.4(6) . . . . ?
O4 S2 C3 C4 176.8(5) . . . . ?
O5 S2 O4 Ag1 11.4(3) . . . 4_545 ?
O5 S2 O4 Na1 -118.6(4) . . . . ?
O5 S2 O6 Ag1 57.2(4) . . . 8_556 ?
O5 S2 O6 Ag2 -63.1(5) . . . 2_655 ?
O5 S2 O6 Ag2A -66.8(5) . . . 8_556 ?
O5 S2 O6 Ag2A -58.0(7) . . . 2_655 ?
O5 S2 C3 C2 -124.2(5) . . . . ?
O5 S2 C3 C4 56.1(6) . . . . ?
O6 S2 O4 Ag1 139.3(3) . . . 4_545 ?
O6 S2 O4 Na1 9.3(4) . . . . ?
O6 S2 O5 Na1 -59.7(7) . . . 5_656 ?
O6 S2 C3 C2 115.6(5) . . . . ?
O6 S2 C3 C4 -64.2(5) . . . . ?
C1 S1 O1 Ag1 -171.4(3) . . . . ?
C1 S1 O2 Ag2 -116.9(3) . . . . ?
C1 S1 O2 Ag2A -121.2(5) . . . . ?
C1 S1 O2 Ag2A -113.6(4) . . . 7 ?
C1 S1 O3 Ag1 -12.4(4) . . . 6_566 ?
C1 S1 O3 Na1 -159.4(3) . . . 3_455 ?
C1 C2 C3 S2 -179.0(4) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C1 C6 C7 C8 179.5(6) . . . 5_666 ?
C2 C1 C6 C5 -4.8(8) . . . . ?
C2 C1 C6 C7 173.4(6) . . . . ?
C2 C3 C4 C5 -4.7(8) . . . . ?
C2 C3 C4 C8 175.2(6) . . . . ?
C3 S2 O4 Ag1 -105.5(3) . . . 4_545 ?
C3 S2 O4 Na1 124.4(3) . . . . ?
C3 S2 O5 Na1 -175.7(6) . . . 5_656 ?
C3 S2 O6 Ag1 173.8(3) . . . 8_556 ?
C3 S2 O6 Ag2 53.4(5) . . . 2_655 ?
C3 S2 O6 Ag2A 49.7(5) . . . 8_556 ?
C3 S2 O6 Ag2A 58.5(7) . . . 2_655 ?
C3 C4 C5 C5 -177.6(6) . . . 5_666 ?
C3 C4 C5 C6 4.0(8) . . . . ?
C3 C4 C8 C7 175.9(6) . . . 5_666 ?
C3 C4 C8 Ag2A 67.3(7) . . . 8_556 ?
C4 C5 C6 C1 0.7(8) . . . . ?
C4 C5 C6 C7 -177.6(5) . . . . ?
C5 C4 C8 C7 -4.1(9) . . . 5_666 ?
C5 C4 C8 Ag2A -112.8(5) . . . 8_556 ?
C5 C5 C6 C1 -177.8(6) 5_666 . . . ?
C5 C5 C6 C7 3.9(9) 5_666 . . . ?
C5 C6 C7 C8 -2.3(9) . . . 5_666 ?
C6 C1 C2 C3 4.2(9) . . . . ?
C8 C4 C5 C5 2.5(9) . . . 5_666 ?
C8 C4 C5 C6 -176.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.203 0.182 0.400 10.5 2.6 ?
2 0.203 0.818 0.900 10.5 1.9 ?
3 0.297 0.318 0.600 10.5 0.0 ?
4 0.297 0.682 0.100 10.5 0.0 ?
5 0.703 0.318 0.900 10.5 1.9 ?
6 0.703 0.682 0.400 10.5 2.5 ?
7 0.797 0.182 0.100 10.5 0.0 ?
8 0.797 0.818 0.600 10.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.996
_oxdiff_exptl_absorpt_empirical_full_min 0.653
####################################################################### 
# 
# 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-PTSA-300k
_database_code_depnum_ccdc_archive 'CCDC 2348220'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C64 H24 Ag12 Na4 O48 S16)'
_chemical_formula_sum            'C16 H6 Ag3 Na O12 S4'
_chemical_formula_weight         865.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOSAgNa
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.59615(20)
_cell_length_b                   13.44810(19)
_cell_length_c                   11.37621(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.5616(12)
_cell_angle_gamma                90
_cell_volume                     2079.96(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8675
_cell_measurement_temperature    300.0(1)
_cell_measurement_theta_max      74.2460
_cell_measurement_theta_min      4.5790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10956
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.939
_diffrn_reflns_theta_min         4.625
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.0(1)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00 174.00   0.50    0.05    --  103.25   0.00  90.00  248
  2  ω    106.00 145.00   0.50    0.05    --  103.25  77.00 -90.00   78
  3  ω    104.00 147.00   0.50    0.05    --  103.25  45.00 -90.00   86
  4  ω     83.00 175.00   0.50    0.05    --  103.25  77.00 -60.00  184
  5  ω     36.00 114.00   0.50    0.05    --   48.70  37.00  60.00  156
  6  ω    -93.00 -55.00   0.50    0.05    --  -48.70 125.00   0.00   76
  7  ω    -71.00 -42.00   0.50    0.05    -- -101.00  77.00  90.00   58
  8  ω    -56.00 -31.00   0.50    0.05    --  -48.70  77.00 150.00   50
  9  ω    -21.00  11.00   0.50    0.05    --  -48.70  77.00 150.00   64
 10  ω     -8.00  26.00   0.50    0.05    --  -48.70  19.00 150.00   68
 11  ω    -38.00  24.00   0.50    0.05    --  -48.70  37.00  30.00  124
 12  ω   -158.00 -35.00   0.50    0.05    -- -101.00   0.00-180.00  246
 13  ω    -38.00  22.00   0.50    0.05    --  -48.70  37.00 -90.00  120
 14  ω    -68.00 -31.00   0.50    0.05    -- -101.00 146.00 -92.60   74
 15  ω   -112.00 -80.00   0.50    0.05    -- -101.00 125.00 150.00   64
 16  ω   -112.00 -80.00   0.50    0.05    -- -101.00 125.00  90.00   64
 17  ω    -73.00 -29.00   0.50    0.05    -- -101.00 125.00  90.00   88
 18  ω   -112.00 -32.00   0.50    0.05    -- -101.00 125.00  60.00  160
 19  ω   -127.00-101.00   0.50    0.05    -- -101.00 146.00 -92.60   52
 20  ω     43.00  71.00   0.50    0.05    --  103.25 -61.00  90.00   56
 21  ω     31.00  62.00   0.50    0.05    --  103.25 -77.00 150.00   62
 22  ω     48.00  74.00   0.50    0.05    --  103.25 -61.00 -30.00   52
 23  ω     40.00  75.00   0.50    0.05    --  103.25 -61.00   0.00   70
 24  ω     42.00  68.00   0.50    0.05    --  103.25 -61.00  30.00   52
 25  ω     31.00 101.00   0.50    0.05    --  103.25 -77.00 -90.00  140
 26  ω     40.00  70.00   0.50    0.05    --  103.25 -61.00-150.00   60
 27  ω     33.00  75.00   0.50    0.05    --  103.25 -61.00-180.00   84
 28  ω     68.00  95.00   0.50    0.05    --  103.25-125.00-180.00   54
 29  ω     57.00  99.00   0.50    0.05    --  103.25 -94.00-180.00   84
 30  ω     50.00  97.00   0.50    0.05    --  103.25 -94.00-150.00   94
 31  ω     77.00 106.00   0.50    0.05    --  103.25 -94.00-120.00   58
 32  ω     75.00 106.00   0.50    0.05    --  103.25 -94.00 -60.00   62
 33  ω     60.00  92.00   0.50    0.05    --  103.25 -94.00  30.00   64
 34  ω     37.00  89.00   0.50    0.05    --  103.25 -94.00   0.00  104
 35  ω   -117.00 -76.00   0.50    0.05    --  -48.70-125.00-180.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0484346000
_diffrn_orient_matrix_UB_12      -0.0965102000
_diffrn_orient_matrix_UB_13      0.0437555000
_diffrn_orient_matrix_UB_21      -0.0987908000
_diffrn_orient_matrix_UB_22      0.0329684000
_diffrn_orient_matrix_UB_23      -0.0548933000
_diffrn_orient_matrix_UB_31      0.0271060000
_diffrn_orient_matrix_UB_32      -0.0521901000
_diffrn_orient_matrix_UB_33      -0.1158012000
_diffrn_oxdiff_digest_frames     
;
01e870ba0a6bc168c7df6d45f18b8246380008529ee
;
_diffrn_oxdiff_digest_hkl        
;
01f4779db4c19e8f4c4a8d3297c2598673151d
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2010
_reflns_number_total             2084
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.433
_refine_diff_density_min         -2.513
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.058
_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)+(0.0740P)²+22.1360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1201
_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), C5(H5), C6(H6)
;
_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 0.81575(3) 0.99038(4) 0.51369(4) 0.03627(19) Uani 1 1 d . . . . .
Ag2 Ag 0.750000 0.750000 1.000000 0.0707(4) Uani 1 2 d S T P . .
S1 S 0.73612(8) 0.90296(8) 0.77589(9) 0.0159(3) Uani 1 1 d . . . . .
S2 S 0.49804(8) 0.65515(7) 0.53194(10) 0.0165(3) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.4732(2) 0.750000 0.0204(5) Uani 1 2 d S T P . .
O1 O 0.8122(3) 0.9579(3) 0.7144(3) 0.0254(8) Uani 1 1 d . . . . .
O2 O 0.7654(3) 0.8023(3) 0.8051(4) 0.0324(9) Uani 1 1 d . . . . .
O3 O 0.7006(3) 0.9589(4) 0.8771(3) 0.0323(9) Uani 1 1 d . . . . .
O4 O 0.5590(3) 0.5928(2) 0.6076(4) 0.0282(8) Uani 1 1 d . . . . .
O5 O 0.3945(3) 0.6498(3) 0.5637(4) 0.0330(9) Uani 1 1 d . . . . .
O6 O 0.5136(3) 0.6366(3) 0.4094(3) 0.0332(9) Uani 1 1 d . . . . .
C1 C 0.6360(3) 0.8909(3) 0.6751(4) 0.0171(9) Uani 1 1 d . . . . .
C2 C 0.6056(4) 0.7950(3) 0.6476(4) 0.0204(9) Uani 1 1 d . . . . .
H2 H 0.632450 0.741040 0.687825 0.024 Uiso 1 1 calc R . . . .
C3 C 0.5352(3) 0.7795(3) 0.5603(4) 0.0170(9) Uani 1 1 d . . . . .
C4 C 0.4948(3) 0.8600(3) 0.4965(4) 0.0139(8) Uani 1 1 d . . . . .
C5 C 0.4275(4) 0.8465(3) 0.3999(4) 0.0193(9) Uani 1 1 d . . . . .
H5 H 0.412689 0.782439 0.374549 0.023 Uiso 1 1 calc R . . . .
C6 C 0.3852(3) 0.9251(3) 0.3448(4) 0.0177(9) Uani 1 1 d . . . . .
H6 H 0.340977 0.913787 0.283327 0.021 Uiso 1 1 calc R . . . .
C7 C 0.5218(3) 0.9588(3) 0.5297(4) 0.0125(8) Uani 1 1 d . . . . .
C8 C 0.5930(3) 0.9744(3) 0.6206(4) 0.0137(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Na1 3.6639(4) 3 ?
Ag1 O1 2.325(4) . ?
Ag1 O3 2.298(4) 6_575 ?
Ag1 O4 2.470(4) 7_666 ?
Ag1 O5 2.461(4) 3 ?
Ag2 O2 2.338(4) . ?
Ag2 O2 2.338(4) 7_667 ?
Ag2 O5 2.485(4) 8_566 ?
Ag2 O5 2.485(4) 2_656 ?
S1 O1 1.456(4) . ?
S1 O2 1.448(4) . ?
S1 O3 1.462(4) . ?
S1 C1 1.778(5) . ?
S2 O4 1.454(3) . ?
S2 O5 1.458(4) . ?
S2 O6 1.434(4) . ?
S2 C3 1.776(4) . ?
Na1 O1 2.590(3) 4_646 ?
Na1 O1 2.590(3) 3_445 ?
Na1 O4 2.425(4) 2_656 ?
Na1 O4 2.425(4) . ?
Na1 O6 2.344(4) 6_566 ?
Na1 O6 2.344(4) 5_666 ?
C1 C2 1.389(6) . ?
C1 C8 1.407(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(7) . ?
C3 C4 1.411(6) . ?
C4 C5 1.435(6) . ?
C4 C7 1.428(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.354(6) . ?
C6 H6 0.9300 . ?
C6 C8 1.439(6) 5_676 ?
C7 C7 1.424(8) 5_676 ?
C7 C8 1.425(6) . ?

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
O1 Ag1 Na1 44.64(9) . 3 ?
O1 Ag1 O4 118.96(13) . 7_666 ?
O1 Ag1 O5 87.13(14) . 3 ?
O3 Ag1 Na1 166.18(13) 6_575 3 ?
O3 Ag1 O1 134.34(13) 6_575 . ?
O3 Ag1 O4 103.04(13) 6_575 7_666 ?
O3 Ag1 O5 100.95(15) 6_575 3 ?
O4 Ag1 Na1 84.89(9) 7_666 3 ?
O5 Ag1 Na1 65.94(11) 3 3 ?
O5 Ag1 O4 102.87(12) 3 7_666 ?
O2 Ag2 O2 180.0 7_667 . ?
O2 Ag2 O5 92.02(14) 7_667 2_656 ?
O2 Ag2 O5 87.98(14) 7_667 8_566 ?
O2 Ag2 O5 87.98(14) . 2_656 ?
O2 Ag2 O5 92.02(14) . 8_566 ?
O5 Ag2 O5 180.00(14) 8_566 2_656 ?
O1 S1 O3 111.1(2) . . ?
O1 S1 C1 106.2(2) . . ?
O2 S1 O1 112.9(2) . . ?
O2 S1 O3 113.1(3) . . ?
O2 S1 C1 105.7(2) . . ?
O3 S1 C1 107.4(2) . . ?
O4 S2 O5 111.7(2) . . ?
O4 S2 C3 106.0(2) . . ?
O5 S2 C3 105.9(2) . . ?
O6 S2 O4 112.7(2) . . ?
O6 S2 O5 112.6(3) . . ?
O6 S2 C3 107.2(2) . . ?
Ag1 Na1 Ag1 172.77(8) 4_646 3_445 ?
O1 Na1 Ag1 141.81(8) 4_646 3_445 ?
O1 Na1 Ag1 141.81(8) 3_445 4_646 ?
O1 Na1 Ag1 39.11(8) 4_646 4_646 ?
O1 Na1 Ag1 39.11(8) 3_445 3_445 ?
O1 Na1 O1 170.9(2) 3_445 4_646 ?
O4 Na1 Ag1 72.31(9) 2_656 4_646 ?
O4 Na1 Ag1 102.73(10) . 4_646 ?
O4 Na1 Ag1 102.73(10) 2_656 3_445 ?
O4 Na1 Ag1 72.31(9) . 3_445 ?
O4 Na1 O1 79.95(13) . 4_646 ?
O4 Na1 O1 79.95(13) 2_656 3_445 ?
O4 Na1 O1 106.26(12) . 3_445 ?
O4 Na1 O1 106.26(12) 2_656 4_646 ?
O4 Na1 O4 96.9(2) . 2_656 ?
O6 Na1 Ag1 54.84(11) 5_666 3_445 ?
O6 Na1 Ag1 130.94(12) 6_566 3_445 ?
O6 Na1 Ag1 130.94(12) 5_666 4_646 ?
O6 Na1 Ag1 54.84(11) 6_566 4_646 ?
O6 Na1 O1 76.04(15) 5_666 3_445 ?
O6 Na1 O1 98.10(15) 5_666 4_646 ?
O6 Na1 O1 76.04(15) 6_566 4_646 ?
O6 Na1 O1 98.10(15) 6_566 3_445 ?
O6 Na1 O4 85.70(13) 6_566 2_656 ?
O6 Na1 O4 85.70(13) 5_666 . ?
O6 Na1 O4 155.59(14) 6_566 . ?
O6 Na1 O4 155.59(14) 5_666 2_656 ?
O6 Na1 O6 101.9(2) 5_666 6_566 ?
Ag1 O1 Na1 96.25(12) . 3 ?
S1 O1 Ag1 126.1(2) . . ?
S1 O1 Na1 132.0(2) . 3 ?
S1 O2 Ag2 118.1(3) . . ?
S1 O3 Ag1 117.2(2) . 6_576 ?
S2 O4 Ag1 108.8(2) . 7_666 ?
S2 O4 Na1 126.0(2) . . ?
Na1 O4 Ag1 107.87(13) . 7_666 ?
Ag1 O5 Ag2 93.66(14) 3_445 2_656 ?
S2 O5 Ag1 113.9(2) . 3_445 ?
S2 O5 Ag2 131.6(2) . 2_656 ?
S2 O6 Na1 148.3(3) . 5_666 ?
C2 C1 S1 117.0(3) . . ?
C2 C1 C8 121.3(4) . . ?
C8 C1 S1 121.6(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 S2 117.6(3) . . ?
C2 C3 C4 121.0(4) . . ?
C4 C3 S2 121.4(3) . . ?
C3 C4 C5 122.6(4) . . ?
C3 C4 C7 118.7(4) . . ?
C7 C4 C5 118.7(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C8 121.4(4) . 5_676 ?
C8 C6 H6 119.3 5_676 . ?
C7 C7 C4 119.6(5) 5_676 . ?
C7 C7 C8 120.4(5) 5_676 . ?
C8 C7 C4 120.0(4) . . ?
C1 C8 C6 123.0(4) . 5_676 ?
C1 C8 C7 118.7(4) . . ?
C7 C8 C6 118.3(4) . 5_676 ?

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
S1 C1 C2 C3 -173.1(4) . . . . ?
S1 C1 C8 C6 -10.3(7) . . . 5_676 ?
S1 C1 C8 C7 172.0(3) . . . . ?
S2 C3 C4 C5 -4.8(7) . . . . ?
S2 C3 C4 C7 175.1(3) . . . . ?
O1 S1 O2 Ag2 127.7(2) . . . . ?
O1 S1 O3 Ag1 -55.3(3) . . . 6_576 ?
O1 S1 C1 C2 121.6(4) . . . . ?
O1 S1 C1 C8 -55.1(5) . . . . ?
O2 S1 O1 Ag1 102.7(3) . . . . ?
O2 S1 O1 Na1 -44.2(4) . . . 3 ?
O2 S1 O3 Ag1 72.8(3) . . . 6_576 ?
O2 S1 C1 C2 1.4(5) . . . . ?
O2 S1 C1 C8 -175.2(4) . . . . ?
O3 S1 O1 Ag1 -129.1(3) . . . . ?
O3 S1 O1 Na1 84.0(3) . . . 3 ?
O3 S1 O2 Ag2 0.5(3) . . . . ?
O3 S1 C1 C2 -119.6(4) . . . . ?
O3 S1 C1 C8 63.8(5) . . . . ?
O4 S2 O5 Ag1 -71.4(3) . . . 3_445 ?
O4 S2 O5 Ag2 169.6(3) . . . 2_656 ?
O4 S2 O6 Na1 66.4(6) . . . 5_666 ?
O4 S2 C3 C2 -3.6(5) . . . . ?
O4 S2 C3 C4 176.3(4) . . . . ?
O5 S2 O4 Ag1 139.6(2) . . . 7_666 ?
O5 S2 O4 Na1 9.2(3) . . . . ?
O5 S2 O6 Na1 -61.1(6) . . . 5_666 ?
O5 S2 C3 C2 115.2(4) . . . . ?
O5 S2 C3 C4 -64.8(5) . . . . ?
O6 S2 O4 Ag1 11.6(3) . . . 7_666 ?
O6 S2 O4 Na1 -118.8(3) . . . . ?
O6 S2 O5 Ag1 56.7(3) . . . 3_445 ?
O6 S2 O5 Ag2 -62.4(4) . . . 2_656 ?
O6 S2 C3 C2 -124.3(4) . . . . ?
O6 S2 C3 C4 55.6(5) . . . . ?
C1 S1 O1 Ag1 -12.7(3) . . . . ?
C1 S1 O1 Na1 -159.5(3) . . . 3 ?
C1 S1 O2 Ag2 -116.7(2) . . . . ?
C1 S1 O3 Ag1 -171.0(2) . . . 6_576 ?
C1 C2 C3 S2 -178.8(4) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C2 C1 C8 C6 173.2(5) . . . 5_676 ?
C2 C1 C8 C7 -4.5(7) . . . . ?
C2 C3 C4 C5 175.2(5) . . . . ?
C2 C3 C4 C7 -5.0(7) . . . . ?
C3 S2 O4 Ag1 -105.5(2) . . . 7_666 ?
C3 S2 O4 Na1 124.1(3) . . . . ?
C3 S2 O5 Ag1 173.6(2) . . . 3_445 ?
C3 S2 O5 Ag2 54.5(4) . . . 2_656 ?
C3 S2 O6 Na1 -177.2(5) . . . 5_666 ?
C3 C4 C5 C6 175.9(5) . . . . ?
C3 C4 C7 C7 -176.9(5) . . . 5_676 ?
C3 C4 C7 C8 4.0(6) . . . . ?
C4 C5 C6 C8 1.1(8) . . . 5_676 ?
C4 C7 C8 C1 0.7(6) . . . . ?
C4 C7 C8 C6 -177.2(4) . . . 5_676 ?
C5 C4 C7 C7 2.9(8) . . . 5_676 ?
C5 C4 C7 C8 -176.2(4) . . . . ?
C7 C4 C5 C6 -4.0(7) . . . . ?
C7 C7 C8 C1 -178.5(5) 5_676 . . . ?
C7 C7 C8 C6 3.7(8) 5_676 . . 5_676 ?
C8 C1 C2 C3 3.6(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.203 0.318 0.400 10.4 1.9 ?
2 0.203 0.682 0.900 10.4 2.5 ?
3 0.297 0.182 0.600 10.4 0.0 ?
4 0.297 0.818 0.100 10.4 0.0 ?
5 0.703 0.182 0.900 10.4 2.5 ?
6 0.703 0.818 0.400 10.4 1.9 ?
7 0.797 0.318 0.100 10.4 0.0 ?
8 0.797 0.682 0.600 10.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.528
_oxdiff_exptl_absorpt_empirical_full_min 0.731
