# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Ag12-Py2S
_database_code_depnum_ccdc_archive 'CCDC 2450210'
loop_
_audit_author_name
_audit_author_address
'Xiaolin Liu' snu
_audit_update_record             
;
2025-09-30 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_audit_creation_date             2025-09-29
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H76 Ag12 F18 N6 O12 S8, 2(C2 H3 N)'
_chemical_formula_sum            'C64 H82 Ag12 F18 N8 O12 S8'
_chemical_formula_weight         3048.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ag12C62F18N10O12S8
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   22.7360(2)
_cell_length_b                   19.2691(2)
_cell_length_c                   21.2711(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.3260(10)
_cell_angle_gamma                90
_cell_volume                     9292.37(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.9720
_cell_measurement_theta_min      4.5900
_cell_oxdiff_angle_alpha         89.967(2)
_cell_oxdiff_angle_beta          94.332(2)
_cell_oxdiff_angle_gamma         90.042(2)
_cell_oxdiff_length_a            22.7197(6)
_cell_oxdiff_length_b            19.2762(5)
_cell_oxdiff_length_c            21.2786(6)
_cell_oxdiff_measurement_reflns_used 14123
_cell_oxdiff_volume              9292.4(4)
_shelx_estimated_absorpt_T_max   0.135
_shelx_estimated_absorpt_T_min   0.065
_exptl_absorpt_coefficient_mu    22.296
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_T_min  0.026
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 2 12 0.0741
-5 -2 -12 0.0741
-12 -6 5 0.0899
8 4 -11 0.1440
9 -6 -9 0.0996
0 12 -4 0.1019
-3 -11 7 0.1012
-9 7 9 0.1004
11 5 7 0.1195
-14 4 2 0.0926
-4 10 -7 0.1034
-4 -10 -6 0.0978
4 10 7 0.0991
-1 7 12 0.0846
11 -2 8 0.1090

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.1652 2.1275 12.3213 0.1715 0.8827 -0.4375
-5.1652 -2.1275 -12.3213 -0.1715 -0.8827 0.4375
-12.2217 -6.0799 4.6710 -0.1032 -0.5309 -0.8411
8.1324 4.2910 -11.0438 -0.0023 -0.0122 0.9999
9.2935 -5.9312 -9.1356 -0.7591 -0.0133 0.6509
-0.0054 12.0885 -3.5472 0.8479 0.0149 0.5299
-3.2442 -10.5851 6.9093 -0.6225 -0.0109 -0.7825
-9.0465 6.7335 8.6106 0.8062 0.0142 -0.5914
10.5762 4.9143 7.1793 0.1897 0.9762 0.1054
-13.7536 4.4518 1.8670 0.6751 -0.5868 -0.4472
-4.2270 9.8843 -7.1649 0.7460 -0.4134 0.5222
-4.4634 -10.4180 -6.0735 -0.7268 -0.6779 -0.1104
3.8713 10.1505 6.9241 0.7308 0.6816 0.0363
-0.9219 6.5943 11.7425 0.6378 0.5949 -0.4892
10.9333 -2.1019 8.1763 -0.3228 0.9372 -0.1321

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18692
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        65.207
_diffrn_reflns_theta_max         65.207
_diffrn_reflns_theta_min         4.589
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.979
_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     -6.00  42.00   0.50    1.29    --   38.20  77.00  60.00   96
  2  ω     35.00  62.00   0.50    1.29    --   38.20  57.00 -30.00   54
  3  ω    -51.00  66.00   0.50    1.29    --   38.20 -57.00 150.00  234
  4  ω     45.00 127.00   0.50    1.29    --   38.20  77.00  60.00  164
  5  ω     -1.00  31.00   0.50    1.29    --   38.20  57.00 -30.00   64
  6  ω      3.00 128.00   0.50    5.17    --   92.60 -63.00 -30.00  250
  7  ω      3.00 121.00   0.50    5.17    --   92.60 -82.00 -30.00  236
  8  ω     95.00 120.00   0.50    5.17    --   92.60 -25.00-150.00   50
  9  ω     54.00 127.00   0.50    5.17    --   92.60 -63.00 120.00  146
 10  ω     42.00 137.00   0.50    5.17    --   92.60 -77.00 120.00  190
 11  ω      3.00  29.00   0.50    5.17    --   92.60 -77.00 120.00   52
 12  ω     65.00 133.00   0.50    5.17    --   92.60  82.00 -90.00  136
 13  ω      9.00  37.00   0.50    5.17    --   92.60 -63.00 120.00   56
 14  ω     50.00  81.00   0.50    5.17    --   92.60 -25.00-150.00   62
 15  ω     92.00 117.00   0.50    5.17    --   92.60  63.00   0.00   50
 16  ω     18.00  44.00   0.50    5.17    --   92.60 -25.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0237958000
_diffrn_orient_matrix_UB_12      0.0734228000
_diffrn_orient_matrix_UB_13      0.0112135000
_diffrn_orient_matrix_UB_21      0.0537999000
_diffrn_orient_matrix_UB_22      0.0149032000
_diffrn_orient_matrix_UB_23      0.0465144000
_diffrn_orient_matrix_UB_31      0.0341090000
_diffrn_orient_matrix_UB_32      0.0278259000
_diffrn_orient_matrix_UB_33      -0.0546128000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7053
_reflns_number_total             7784
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.953
_refine_diff_density_min         -2.619
_refine_diff_density_rms         0.429
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7784
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.1019
_refine_ls_restrained_S_all      1.119
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2631
_refine_ls_wR_factor_ref         0.2678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C10(H10), C15(H15), C18(H18), C19(H19), C22(H22)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.68756(3) 0.76662(4) 0.13713(3) 0.0284(3) Uani 1 1 d . . . . .
Ag2 Ag 0.23274(3) 0.64974(4) 0.41418(3) 0.0310(3) Uani 1 1 d . . . . .
Ag3 Ag 0.30221(3) 0.59134(4) 0.51881(3) 0.0293(3) Uani 1 1 d . . . . .
Ag4 Ag 0.32105(3) 0.69995(4) 0.63274(3) 0.0309(3) Uani 1 1 d . . . . .
Ag5 Ag 0.15065(4) 0.64597(4) 0.52569(3) 0.0335(3) Uani 1 1 d . . . . .
Ag6 Ag 0.40691(3) 0.69767(4) 0.52214(3) 0.0328(3) Uani 1 1 d . . . . .
S1 S 0.34061(11) 0.66084(13) 0.42757(10) 0.0259(5) Uani 1 1 d . . . . .
S2 S 0.23596(11) 0.62292(13) 0.60346(10) 0.0278(5) Uani 1 1 d . . . . .
S3 S 0.13470(11) 0.69844(13) 0.41897(10) 0.0268(5) Uani 1 1 d . . . . .
S4 S 0.69342(12) 0.67212(17) 0.44618(11) 0.0388(7) Uani 1 1 d . . . . .
F1 F -0.0218(3) 0.6701(4) 0.6854(4) 0.0515(18) Uani 1 1 d . . . . .
F2 F 0.4982(3) 0.5258(5) 0.6794(3) 0.0512(18) Uani 1 1 d . . . . .
F3 F 0.0087(4) 0.5652(4) 0.6775(4) 0.0518(18) Uani 1 1 d . . . . .
F4 F -0.0498(3) 0.6088(5) 0.6036(3) 0.0534(19) Uani 1 1 d . . . . .
F5 F 0.4154(3) 0.5314(5) 0.7203(3) 0.0517(19) Uani 1 1 d . . . . .
F6 F 0.1915(4) 0.3713(4) 0.4444(3) 0.0499(18) Uani 1 1 d . . . . .
F7 F 0.1831(4) 0.4043(4) 0.3491(3) 0.054(2) Uani 1 1 d . . . . .
O1 O 0.0583(3) 0.6176(4) 0.5611(3) 0.0354(17) Uani 1 1 d . . . . .
O2 O 0.2096(4) 0.5301(5) 0.3902(5) 0.052(2) Uani 1 1 d . . . . .
F8 F 0.2672(4) 0.3743(5) 0.3922(4) 0.0573(19) Uani 1 1 d . . . . .
O3 O 0.3808(4) 0.5290(4) 0.5722(4) 0.0431(19) Uani 1 1 d . . . . .
O4 O 0.0814(4) 0.6930(4) 0.6404(4) 0.0406(18) Uani 1 1 d . . . . .
O5 O 0.4289(4) 0.6216(5) 0.6140(4) 0.046(2) Uani 1 1 d . . . . .
N1 N 0.6903(4) 0.7519(5) 0.2450(4) 0.0313(19) Uani 1 1 d . . . . .
O6 O 0.2653(6) 0.4850(5) 0.4738(4) 0.061(3) Uani 1 1 d . . . . .
N2 N 0.5070(4) 0.6920(5) 0.5077(4) 0.0276(18) Uani 1 1 d . . . . .
F9 F 0.4332(5) 0.4484(5) 0.6575(4) 0.072(3) Uani 1 1 d . . . . .
C3 C 0.0794(5) 0.6498(6) 0.3639(4) 0.030(2) Uani 1 1 d . . . . .
N4 N 0.3678(5) 0.6926(5) 0.7327(4) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.4137(5) 0.5611(6) 0.6114(4) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.6408(5) 0.7518(6) 0.2739(5) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.606700 0.767980 0.251709 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3779(5) 0.5999(6) 0.3750(5) 0.032(2) Uani 1 1 d . . . . .
C4 C 0.2256(4) 0.5517(6) 0.6626(4) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.3880(5) 0.6831(6) 0.7829(5) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.7404(5) 0.7088(6) 0.3397(5) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.775904 0.695866 0.361102 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7396(5) 0.7308(6) 0.2779(5) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.774769 0.730946 0.258247 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1622(5) 0.5501(6) 0.6780(5) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.152713 0.592580 0.698544 0.057 Uiso 1 1 calc R U . . .
H8B H 0.156130 0.511661 0.705538 0.057 Uiso 1 1 calc R U . . .
H8C H 0.137218 0.544963 0.639863 0.057 Uiso 1 1 calc R U . . .
N5 N -0.1141(5) 0.6479(7) 0.3864(6) 0.059(3) Uani 1 1 d . . . . .
C9 C 0.0290(5) 0.6976(6) 0.3477(5) 0.035(2) Uani 1 1 d . . . . .
H9A H 0.009534 0.708061 0.385072 0.053 Uiso 1 1 calc R U . . .
H9B H 0.001630 0.675822 0.317294 0.053 Uiso 1 1 calc R U . . .
H9C H 0.043397 0.739778 0.330326 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6365(5) 0.7292(6) 0.3353(4) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.600536 0.729124 0.353537 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2305(6) 0.4826(7) 0.4246(5) 0.041(3) Uani 1 1 d . . . . .
C12 C -0.0037(5) 0.6244(6) 0.6442(5) 0.035(2) Uani 1 1 d . . . . .
C13 C 0.4308(5) 0.6344(6) 0.3529(5) 0.035(2) Uani 1 1 d . . . . .
H13A H 0.419177 0.676113 0.330667 0.052 Uiso 1 1 calc R U . . .
H13B H 0.449827 0.603711 0.325215 0.052 Uiso 1 1 calc R U . . .
H13C H 0.457556 0.645597 0.388481 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0508(5) 0.6479(6) 0.6124(5) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.5947(5) 0.7443(6) 0.4735(4) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.614830 0.784722 0.464627 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2646(6) 0.5674(6) 0.7228(5) 0.038(2) Uani 1 1 d . . . . .
H16A H 0.305121 0.569629 0.713125 0.057 Uiso 1 1 calc R U . . .
H16B H 0.259941 0.531313 0.753164 0.057 Uiso 1 1 calc R U . . .
H16C H 0.253175 0.611052 0.739892 0.057 Uiso 1 1 calc R U . . .
C17 C 0.6892(5) 0.7061(6) 0.3695(5) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.5363(5) 0.7476(6) 0.4921(4) 0.028(2) Uani 1 1 d . . . . .
H18 H 0.517874 0.790657 0.493313 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5345(5) 0.6291(6) 0.5069(5) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.514928 0.590042 0.520246 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2445(6) 0.4845(6) 0.6335(6) 0.042(3) Uani 1 1 d . . . . .
H20A H 0.228065 0.481754 0.590627 0.063 Uiso 1 1 calc R U . . .
H20B H 0.230765 0.446036 0.657000 0.063 Uiso 1 1 calc R U . . .
H20C H 0.286794 0.483012 0.634250 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6210(5) 0.6810(6) 0.4689(4) 0.028(2) Uani 1 1 d . U . . .
C22 C 0.5911(5) 0.6215(6) 0.4867(4) 0.029(2) Uani 1 1 d . . . . .
H22 H 0.608493 0.577968 0.485027 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3965(6) 0.5334(6) 0.4132(5) 0.037(2) Uani 1 1 d . . . . .
H23A H 0.418675 0.546450 0.451619 0.055 Uiso 1 1 calc R U . . .
H23B H 0.420475 0.504582 0.388602 0.055 Uiso 1 1 calc R U . . .
H23C H 0.361950 0.508242 0.422996 0.055 Uiso 1 1 calc R U . . .
C24 C -0.1013(6) 0.6036(7) 0.4211(6) 0.043(3) Uani 1 1 d . . . . .
C25 C 0.3345(6) 0.5786(6) 0.3196(5) 0.041(3) Uani 1 1 d . . . . .
H25A H 0.302321 0.553324 0.335284 0.062 Uiso 1 1 calc R U . . .
H25B H 0.354406 0.549846 0.291109 0.062 Uiso 1 1 calc R U . . .
H25C H 0.319707 0.619416 0.297907 0.062 Uiso 1 1 calc R U . . .
C26 C 0.1103(6) 0.6295(7) 0.3058(4) 0.037(3) Uani 1 1 d . . . . .
H26A H 0.115780 0.669971 0.280567 0.056 Uiso 1 1 calc R U . . .
H26B H 0.086757 0.596226 0.281682 0.056 Uiso 1 1 calc R U . . .
H26C H 0.148052 0.609532 0.318537 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4404(5) 0.5152(7) 0.6671(5) 0.039(3) Uani 1 1 d . . . . .
C28 C 0.2177(6) 0.4086(6) 0.4019(6) 0.038(3) Uani 1 1 d . . . . .
C29 C 0.0612(5) 0.5857(7) 0.3987(5) 0.038(3) Uani 1 1 d . . . . .
H29A H 0.094699 0.555895 0.406866 0.058 Uiso 1 1 calc R U . . .
H29B H 0.031050 0.561424 0.373369 0.058 Uiso 1 1 calc R U . . .
H29C H 0.046147 0.599127 0.437881 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4129(6) 0.6714(7) 0.8468(6) 0.042(3) Uani 1 1 d . . . . .
H30A H 0.453313 0.657245 0.845946 0.063 Uiso 1 1 calc R U . . .
H30B H 0.390968 0.635656 0.866096 0.063 Uiso 1 1 calc R U . . .
H30C H 0.410895 0.713494 0.870655 0.063 Uiso 1 1 calc R U . . .
C31 C -0.0850(7) 0.5509(8) 0.4656(6) 0.053(3) Uani 1 1 d . . . . .
H31A H -0.078081 0.508326 0.443854 0.079 Uiso 1 1 calc R U . . .
H31B H -0.116202 0.544183 0.492989 0.079 Uiso 1 1 calc R U . . .
H31C H -0.049667 0.564391 0.490135 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.1378(11) 2_655 ?
Ag1 Ag4 3.1111(11) 8_565 ?
Ag1 Ag5 2.9766(10) 8_565 ?
Ag1 S1 2.515(2) 2_655 ?
Ag1 S2 2.525(3) 8_565 ?
Ag1 O4 2.541(9) 8_565 ?
Ag1 N1 2.308(8) . ?
Ag2 Ag3 2.8607(10) . ?
Ag2 Ag4 3.2707(11) 7_566 ?
Ag2 Ag5 3.1278(10) . ?
Ag2 S1 2.457(3) . ?
Ag2 S3 2.428(3) . ?
Ag2 O2 2.411(10) . ?
Ag3 Ag4 3.2062(10) . ?
Ag3 Ag6 3.1374(11) . ?
Ag3 S1 2.565(2) . ?
Ag3 S2 2.508(2) . ?
Ag3 O3 2.371(8) . ?
Ag3 O6 2.388(10) . ?
Ag4 Ag6 3.1685(10) . ?
Ag4 S2 2.480(3) . ?
Ag4 S3 2.495(3) 7_566 ?
Ag4 N4 2.310(9) . ?
Ag5 S2 2.492(2) . ?
Ag5 S3 2.487(2) . ?
Ag5 O1 2.348(8) . ?
Ag6 S1 2.523(2) . ?
Ag6 S3 2.579(3) 7_566 ?
Ag6 O5 2.464(8) . ?
Ag6 N2 2.323(9) . ?
S1 C32 1.870(10) . ?
S2 C4 1.888(10) . ?
S3 C3 1.900(10) . ?
S4 C17 1.754(10) . ?
S4 C21 1.759(11) . ?
F1 C12 1.329(14) . ?
F2 C27 1.335(15) . ?
F3 C12 1.361(15) . ?
F4 C12 1.340(13) . ?
F5 C27 1.341(13) . ?
F6 C28 1.329(15) . ?
F7 C28 1.325(15) . ?
O1 C14 1.262(13) . ?
O2 C11 1.245(17) . ?
F8 C28 1.334(15) . ?
O3 C1 1.243(14) . ?
O4 C14 1.237(14) . ?
O5 C1 1.216(15) . ?
N1 C2 1.324(14) . ?
N1 C7 1.338(15) . ?
O6 C11 1.264(16) . ?
N2 C18 1.318(15) . ?
N2 C19 1.364(15) . ?
F9 C27 1.312(17) . ?
C3 C9 1.490(16) . ?
C3 C26 1.517(14) . ?
C3 C29 1.515(16) . ?
N4 C5 1.143(15) . ?
C1 C27 1.563(14) . ?
C2 H2 0.9300 . ?
C2 C10 1.387(15) . ?
C32 C13 1.480(16) . ?
C32 C23 1.559(15) . ?
C32 C25 1.533(17) . ?
C4 C8 1.504(16) . ?
C4 C16 1.532(15) . ?
C4 C20 1.512(16) . ?
C5 C30 1.451(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(15) . ?
C6 C17 1.370(16) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N5 C24 1.151(19) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C17 1.425(16) . ?
C11 C28 1.527(17) . ?
C12 C14 1.526(16) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C18 1.414(15) . ?
C15 C21 1.367(16) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C22 1.394(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.399(16) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C31 1.42(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
Ag4 Ag1 Ag2 63.12(2) 8_565 2_655 ?
Ag5 Ag1 Ag2 105.35(3) 8_565 2_655 ?
Ag5 Ag1 Ag4 94.36(3) 8_565 8_565 ?
S1 Ag1 Ag2 50.05(6) 2_655 2_655 ?
S1 Ag1 Ag4 111.10(6) 2_655 8_565 ?
S1 Ag1 Ag5 88.74(6) 2_655 8_565 ?
S1 Ag1 S2 128.79(7) 2_655 8_565 ?
S1 Ag1 O4 93.4(2) 2_655 8_565 ?
S2 Ag1 Ag2 103.36(6) 8_565 2_655 ?
S2 Ag1 Ag4 50.93(6) 8_565 8_565 ?
S2 Ag1 Ag5 53.11(6) 8_565 8_565 ?
S2 Ag1 O4 100.6(2) 8_565 8_565 ?
O4 Ag1 Ag2 143.5(2) 8_565 2_655 ?
O4 Ag1 Ag4 150.2(2) 8_565 8_565 ?
O4 Ag1 Ag5 68.73(18) 8_565 8_565 ?
N1 Ag1 Ag2 106.5(2) . 2_655 ?
N1 Ag1 Ag4 95.8(2) . 8_565 ?
N1 Ag1 Ag5 147.8(2) . 8_565 ?
N1 Ag1 S1 115.5(2) . 2_655 ?
N1 Ag1 S2 113.9(2) . 8_565 ?
N1 Ag1 O4 88.0(3) . 8_565 ?
Ag1 Ag2 Ag4 58.04(2) 2_655 7_566 ?
Ag3 Ag2 Ag1 104.68(3) . 2_655 ?
Ag3 Ag2 Ag4 139.25(3) . 7_566 ?
Ag3 Ag2 Ag5 74.16(3) . . ?
Ag5 Ag2 Ag1 132.36(3) . 2_655 ?
Ag5 Ag2 Ag4 91.21(3) . 7_566 ?
S1 Ag2 Ag1 51.70(6) . 2_655 ?
S1 Ag2 Ag3 57.07(5) . . ?
S1 Ag2 Ag4 107.77(7) . 7_566 ?
S1 Ag2 Ag5 124.17(5) . . ?
S3 Ag2 Ag1 107.06(6) . 2_655 ?
S3 Ag2 Ag3 125.05(6) . . ?
S3 Ag2 Ag4 49.24(6) . 7_566 ?
S3 Ag2 Ag5 51.31(5) . . ?
S3 Ag2 S1 150.82(9) . . ?
O2 Ag2 Ag1 137.3(3) . 2_655 ?
O2 Ag2 Ag3 83.5(2) . . ?
O2 Ag2 Ag4 135.4(2) . 7_566 ?
O2 Ag2 Ag5 90.3(3) . . ?
O2 Ag2 S1 107.9(2) . . ?
O2 Ag2 S3 101.1(2) . . ?
Ag2 Ag3 Ag4 111.45(3) . . ?
Ag2 Ag3 Ag6 97.71(3) . . ?
Ag6 Ag3 Ag4 59.92(2) . . ?
S1 Ag3 Ag2 53.52(6) . . ?
S1 Ag3 Ag4 101.39(6) . . ?
S1 Ag3 Ag6 51.33(5) . . ?
S2 Ag3 Ag2 97.86(6) . . ?
S2 Ag3 Ag4 49.62(6) . . ?
S2 Ag3 Ag6 108.73(6) . . ?
S2 Ag3 S1 132.35(8) . . ?
O3 Ag3 Ag2 157.6(2) . . ?
O3 Ag3 Ag4 85.16(19) . . ?
O3 Ag3 Ag6 77.1(2) . . ?
O3 Ag3 S1 109.9(2) . . ?
O3 Ag3 S2 104.5(2) . . ?
O3 Ag3 O6 89.2(3) . . ?
O6 Ag3 Ag2 82.5(2) . . ?
O6 Ag3 Ag4 152.4(2) . . ?
O6 Ag3 Ag6 144.4(3) . . ?
O6 Ag3 S1 105.9(2) . . ?
O6 Ag3 S2 106.5(3) . . ?
Ag1 Ag4 Ag2 58.84(2) 8_466 7_566 ?
Ag1 Ag4 Ag3 94.75(3) 8_466 . ?
Ag1 Ag4 Ag6 133.02(3) 8_466 . ?
Ag3 Ag4 Ag2 108.77(3) . 7_566 ?
Ag6 Ag4 Ag2 91.31(3) . 7_566 ?
Ag6 Ag4 Ag3 58.96(2) . . ?
S2 Ag4 Ag1 52.21(6) . 8_466 ?
S2 Ag4 Ag2 100.76(6) . 7_566 ?
S2 Ag4 Ag3 50.39(5) . . ?
S2 Ag4 Ag6 108.53(6) . . ?
S2 Ag4 S3 133.78(8) . 7_566 ?
S3 Ag4 Ag1 106.11(6) 7_566 8_466 ?
S3 Ag4 Ag2 47.49(6) 7_566 7_566 ?
S3 Ag4 Ag3 102.38(6) 7_566 . ?
S3 Ag4 Ag6 52.55(6) 7_566 . ?
N4 Ag4 Ag1 111.6(3) . 8_466 ?
N4 Ag4 Ag2 118.1(3) . 7_566 ?
N4 Ag4 Ag3 133.0(3) . . ?
N4 Ag4 Ag6 114.6(3) . . ?
N4 Ag4 S2 119.4(3) . . ?
N4 Ag4 S3 106.3(3) . 7_566 ?
Ag1 Ag5 Ag2 116.25(3) 8_466 . ?
S2 Ag5 Ag1 54.11(6) . 8_466 ?
S2 Ag5 Ag2 91.63(6) . . ?
S3 Ag5 Ag1 120.66(6) . 8_466 ?
S3 Ag5 Ag2 49.65(6) . . ?
S3 Ag5 S2 136.97(8) . . ?
O1 Ag5 Ag1 94.71(18) . 8_466 ?
O1 Ag5 Ag2 147.95(17) . . ?
O1 Ag5 S2 114.57(19) . . ?
O1 Ag5 S3 108.36(19) . . ?
Ag3 Ag6 Ag4 61.12(2) . . ?
S1 Ag6 Ag3 52.53(6) . . ?
S1 Ag6 Ag4 103.38(6) . . ?
S1 Ag6 S3 112.75(8) . 7_566 ?
S3 Ag6 Ag3 102.27(6) 7_566 . ?
S3 Ag6 Ag4 50.17(6) 7_566 . ?
O5 Ag6 Ag3 74.8(2) . . ?
O5 Ag6 Ag4 61.3(2) . . ?
O5 Ag6 S1 122.6(2) . . ?
O5 Ag6 S3 97.9(2) . 7_566 ?
N2 Ag6 Ag3 135.7(2) . . ?
N2 Ag6 Ag4 139.82(19) . . ?
N2 Ag6 S1 114.4(2) . . ?
N2 Ag6 S3 120.0(2) . 7_566 ?
N2 Ag6 O5 86.2(3) . . ?
Ag1 S1 Ag3 138.60(10) 2_655 . ?
Ag1 S1 Ag6 108.70(10) 2_655 . ?
Ag2 S1 Ag1 78.25(7) . 2_655 ?
Ag2 S1 Ag3 69.42(7) . . ?
Ag2 S1 Ag6 130.40(9) . . ?
Ag6 S1 Ag3 76.14(6) . . ?
C32 S1 Ag1 106.9(3) . 2_655 ?
C32 S1 Ag2 111.7(4) . . ?
C32 S1 Ag3 108.7(3) . . ?
C32 S1 Ag6 112.5(4) . . ?
Ag3 S2 Ag1 134.95(10) . 8_466 ?
Ag4 S2 Ag1 76.86(7) . 8_466 ?
Ag4 S2 Ag3 79.98(8) . . ?
Ag4 S2 Ag5 127.82(10) . . ?
Ag5 S2 Ag1 72.78(7) . 8_466 ?
Ag5 S2 Ag3 92.65(7) . . ?
C4 S2 Ag1 110.2(3) . 8_466 ?
C4 S2 Ag3 114.4(3) . . ?
C4 S2 Ag4 113.7(3) . . ?
C4 S2 Ag5 116.2(3) . . ?
Ag2 S3 Ag4 83.27(8) . 7_566 ?
Ag2 S3 Ag5 79.04(7) . . ?
Ag2 S3 Ag6 133.79(10) . 7_566 ?
Ag4 S3 Ag6 77.27(8) 7_566 7_566 ?
Ag5 S3 Ag4 133.30(10) . 7_566 ?
Ag5 S3 Ag6 84.59(7) . 7_566 ?
C3 S3 Ag2 110.5(4) . . ?
C3 S3 Ag4 112.6(3) . 7_566 ?
C3 S3 Ag5 114.0(3) . . ?
C3 S3 Ag6 115.6(4) . 7_566 ?
C17 S4 C21 103.5(5) . . ?
C14 O1 Ag5 110.5(7) . . ?
C11 O2 Ag2 120.7(8) . . ?
C1 O3 Ag3 117.6(7) . . ?
C14 O4 Ag1 134.7(8) . 8_466 ?
C1 O5 Ag6 119.6(7) . . ?
C2 N1 Ag1 120.1(7) . . ?
C2 N1 C7 117.7(9) . . ?
C7 N1 Ag1 121.1(7) . . ?
C11 O6 Ag3 122.9(9) . . ?
C18 N2 Ag6 120.9(7) . . ?
C18 N2 C19 118.6(10) . . ?
C19 N2 Ag6 119.9(8) . . ?
C9 C3 S3 107.4(7) . . ?
C9 C3 C26 111.5(9) . . ?
C9 C3 C29 112.5(10) . . ?
C26 C3 S3 107.7(7) . . ?
C29 C3 S3 107.1(7) . . ?
C29 C3 C26 110.4(10) . . ?
C5 N4 Ag4 173.3(10) . . ?
O3 C1 C27 114.0(10) . . ?
O5 C1 O3 131.5(10) . . ?
O5 C1 C27 114.5(10) . . ?
N1 C2 H2 118.0 . . ?
N1 C2 C10 124.1(11) . . ?
C10 C2 H2 118.0 . . ?
C13 C32 S1 108.9(8) . . ?
C13 C32 C23 109.8(9) . . ?
C13 C32 C25 111.6(9) . . ?
C23 C32 S1 108.7(7) . . ?
C25 C32 S1 109.4(7) . . ?
C25 C32 C23 108.4(10) . . ?
C8 C4 S2 109.3(7) . . ?
C8 C4 C16 109.0(9) . . ?
C8 C4 C20 112.3(10) . . ?
C16 C4 S2 108.7(7) . . ?
C20 C4 S2 107.2(7) . . ?
C20 C4 C16 110.3(9) . . ?
N4 C5 C30 179.3(14) . . ?
C7 C6 H6 119.9 . . ?
C17 C6 H6 119.9 . . ?
C17 C6 C7 120.1(11) . . ?
N1 C7 C6 122.8(10) . . ?
N1 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10 121.2 . . ?
C2 C10 C17 117.5(10) . . ?
C17 C10 H10 121.2 . . ?
O2 C11 O6 130.4(12) . . ?
O2 C11 C28 116.5(10) . . ?
O6 C11 C28 112.9(12) . . ?
F1 C12 F3 106.0(9) . . ?
F1 C12 F4 107.9(10) . . ?
F1 C12 C14 113.4(10) . . ?
F3 C12 C14 109.7(9) . . ?
F4 C12 F3 105.5(10) . . ?
F4 C12 C14 113.8(9) . . ?
C32 C13 H13A 109.5 . . ?
C32 C13 H13B 109.5 . . ?
C32 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 C12 114.4(10) . . ?
O4 C14 O1 129.4(11) . . ?
O4 C14 C12 116.2(9) . . ?
C18 C15 H15 120.5 . . ?
C21 C15 H15 120.5 . . ?
C21 C15 C18 119.1(10) . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C17 S4 117.1(8) . . ?
C6 C17 C10 117.7(9) . . ?
C10 C17 S4 125.2(8) . . ?
N2 C18 C15 122.4(10) . . ?
N2 C18 H18 118.8 . . ?
C15 C18 H18 118.8 . . ?
N2 C19 H19 119.0 . . ?
N2 C19 C22 122.1(11) . . ?
C22 C19 H19 119.0 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 S4 122.1(9) . . ?
C15 C21 C22 119.1(10) . . ?
C22 C21 S4 118.7(8) . . ?
C19 C22 C21 118.5(10) . . ?
C19 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C32 C23 H23A 109.5 . . ?
C32 C23 H23B 109.5 . . ?
C32 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C31 177.9(14) . . ?
C32 C25 H25A 109.5 . . ?
C32 C25 H25B 109.5 . . ?
C32 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 C26 H26A 109.5 . . ?
C3 C26 H26B 109.5 . . ?
C3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F2 C27 F5 105.8(10) . . ?
F2 C27 C1 112.5(10) . . ?
F5 C27 C1 110.0(9) . . ?
F9 C27 F2 106.9(10) . . ?
F9 C27 F5 107.7(11) . . ?
F9 C27 C1 113.6(10) . . ?
F6 C28 F8 105.4(10) . . ?
F6 C28 C11 112.0(10) . . ?
F7 C28 F6 106.0(10) . . ?
F7 C28 F8 106.9(10) . . ?
F7 C28 C11 114.4(10) . . ?
F8 C28 C11 111.5(10) . . ?
C3 C29 H29A 109.5 . . ?
C3 C29 H29B 109.5 . . ?
C3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C30 H30A 109.5 . . ?
C5 C30 H30B 109.5 . . ?
C5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S1 C32 C13 60.1(8) 2_655 . . . ?
Ag1 S1 C32 C23 179.7(7) 2_655 . . . ?
Ag1 S1 C32 C25 -62.1(8) 2_655 . . . ?
Ag1 S2 C4 C8 47.0(8) 8_466 . . . ?
Ag1 S2 C4 C16 -71.8(7) 8_466 . . . ?
Ag1 S2 C4 C20 168.9(7) 8_466 . . . ?
Ag1 O4 C14 O1 -19.7(18) 8_466 . . . ?
Ag1 O4 C14 C12 159.5(8) 8_466 . . . ?
Ag1 N1 C2 C10 165.9(9) . . . . ?
Ag1 N1 C7 C6 -167.4(8) . . . . ?
Ag2 S1 C32 C13 143.8(7) . . . . ?
Ag2 S1 C32 C23 -96.5(8) . . . . ?
Ag2 S1 C32 C25 21.7(9) . . . . ?
Ag2 S3 C3 C9 -156.1(6) . . . . ?
Ag2 S3 C3 C26 -35.8(8) . . . . ?
Ag2 S3 C3 C29 82.9(8) . . . . ?
Ag2 O2 C11 O6 -1(2) . . . . ?
Ag2 O2 C11 C28 -174.6(8) . . . . ?
Ag3 S1 C32 C13 -141.5(7) . . . . ?
Ag3 S1 C32 C23 -21.8(9) . . . . ?
Ag3 S1 C32 C25 96.3(8) . . . . ?
Ag3 S2 C4 C8 -139.5(7) . . . . ?
Ag3 S2 C4 C16 101.7(7) . . . . ?
Ag3 S2 C4 C20 -17.6(9) . . . . ?
Ag3 O3 C1 O5 -30.8(16) . . . . ?
Ag3 O3 C1 C27 149.4(7) . . . . ?
Ag3 O6 C11 O2 1(2) . . . . ?
Ag3 O6 C11 C28 174.8(8) . . . . ?
Ag4 S2 C4 C8 131.1(7) . . . . ?
Ag4 S2 C4 C16 12.2(8) . . . . ?
Ag4 S2 C4 C20 -107.0(8) . . . . ?
Ag4 S3 C3 C9 -64.9(8) 7_566 . . . ?
Ag4 S3 C3 C26 55.3(8) 7_566 . . . ?
Ag4 S3 C3 C29 174.0(6) 7_566 . . . ?
Ag5 S2 C4 C8 -33.2(9) . . . . ?
Ag5 S2 C4 C16 -152.0(6) . . . . ?
Ag5 S2 C4 C20 88.7(8) . . . . ?
Ag5 S3 C3 C9 117.1(7) . . . . ?
Ag5 S3 C3 C26 -122.7(7) . . . . ?
Ag5 S3 C3 C29 -4.0(9) . . . . ?
Ag5 O1 C14 O4 8.0(14) . . . . ?
Ag5 O1 C14 C12 -171.3(7) . . . . ?
Ag6 S1 C32 C13 -59.2(8) . . . . ?
Ag6 S1 C32 C23 60.5(8) . . . . ?
Ag6 S1 C32 C25 178.7(7) . . . . ?
Ag6 S3 C3 C9 21.4(8) 7_566 . . . ?
Ag6 S3 C3 C26 141.6(7) 7_566 . . . ?
Ag6 S3 C3 C29 -99.7(8) 7_566 . . . ?
Ag6 O5 C1 O3 -10.8(17) . . . . ?
Ag6 O5 C1 C27 168.9(7) . . . . ?
Ag6 N2 C18 C15 -170.1(7) . . . . ?
Ag6 N2 C19 C22 167.6(7) . . . . ?
S4 C21 C22 C19 177.7(7) . . . . ?
F1 C12 C14 O1 -159.4(10) . . . . ?
F1 C12 C14 O4 21.3(14) . . . . ?
F3 C12 C14 O1 82.4(11) . . . . ?
F3 C12 C14 O4 -97.0(12) . . . . ?
F4 C12 C14 O1 -35.5(14) . . . . ?
F4 C12 C14 O4 145.1(11) . . . . ?
O2 C11 C28 F6 -123.6(12) . . . . ?
O2 C11 C28 F7 -2.9(17) . . . . ?
O2 C11 C28 F8 118.6(13) . . . . ?
O3 C1 C27 F2 134.0(11) . . . . ?
O3 C1 C27 F5 -108.3(12) . . . . ?
O3 C1 C27 F9 12.4(15) . . . . ?
O5 C1 C27 F2 -45.8(14) . . . . ?
O5 C1 C27 F5 71.9(13) . . . . ?
O5 C1 C27 F9 -167.3(11) . . . . ?
N1 C2 C10 C17 1.4(17) . . . . ?
O6 C11 C28 F6 61.8(15) . . . . ?
O6 C11 C28 F7 -177.5(11) . . . . ?
O6 C11 C28 F8 -56.1(15) . . . . ?
N2 C19 C22 C21 2.4(14) . . . . ?
C2 N1 C7 C6 0.5(16) . . . . ?
C2 C10 C17 S4 -177.2(9) . . . . ?
C2 C10 C17 C6 1.0(16) . . . . ?
C7 N1 C2 C10 -2.2(16) . . . . ?
C7 C6 C17 S4 175.8(9) . . . . ?
C7 C6 C17 C10 -2.5(16) . . . . ?
C15 C21 C22 C19 1.7(13) . . . . ?
C17 S4 C21 C15 -62.2(9) . . . . ?
C17 S4 C21 C22 121.9(8) . . . . ?
C17 C6 C7 N1 1.8(17) . . . . ?
C18 N2 C19 C22 -3.8(14) . . . . ?
C18 C15 C21 S4 180.0(7) . . . . ?
C18 C15 C21 C22 -4.2(13) . . . . ?
C19 N2 C18 C15 1.1(14) . . . . ?
C21 S4 C17 C6 177.4(9) . . . . ?
C21 S4 C17 C10 -4.4(11) . . . . ?
C21 C15 C18 N2 2.9(14) . . . . ?

_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 2.592
_oxdiff_exptl_absorpt_empirical_full_min 0.230
####################################################################### 
# 
# 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_Ag12-tmdp
_database_code_depnum_ccdc_archive 'CCDC 2450418'
loop_
_audit_author_name
_audit_author_address
'Xiaolin Liu'
;Seoul National University
China
;
_audit_update_record             
;
2025-05-12 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_audit_creation_date             2025-05-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H96 Ag12 F18 N6 O12 S6'
_chemical_formula_sum            'C75 H96 Ag12 F18 N6 O12 S6'
_chemical_formula_weight         3102.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C75H96Ag12F18N6O12S6
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   28.7264(3)
_cell_length_b                   28.7264(3)
_cell_length_c                   22.2243(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15882.6(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    30757
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.3940
_cell_measurement_theta_min      4.3430
_shelx_estimated_absorpt_T_max   0.131
_shelx_estimated_absorpt_T_min   0.046
_exptl_absorpt_coefficient_mu    19.216
_exptl_absorpt_correction_T_max  0.12161
_exptl_absorpt_correction_T_min  0.03393
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9036
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 7 0 0.1011
-12 -7 0 0.0771
-6 1 14 0.1730
6 -1 -14 0.1730
14 -17 -2 0.1152
-14 17 2 0.1152
-18 11 2 0.1038
5 -14 9 0.1442
-15 9 -8 0.1675
-4 14 -9 0.1670
3 6 12 0.1998
-2 17 1 0.1031
18 -9 -2 0.1330
14 -8 9 0.1731

_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.178
_exptl_crystal_size_rad          0.143
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11.5964 6.8450 0.1915 0.0707 0.0086 -0.9975
-11.5964 -6.8450 -0.1915 -0.0707 -0.0086 0.9975
-5.8149 1.4248 13.6320 0.9397 0.1143 0.3225
5.8149 -1.4248 -13.6320 -0.9397 -0.1143 -0.3225
14.0680 -17.4694 -1.6820 -0.1919 -0.9813 0.0158
-14.0680 17.4694 1.6820 0.1919 0.9813 -0.0158
-18.3938 10.7944 1.8650 0.1598 0.8166 0.5546
5.4587 -14.4555 8.9863 0.5476 -0.7283 0.4120
-15.2807 8.7977 -8.2183 -0.5425 0.7217 0.4299
-3.7894 14.4479 -8.5986 -0.5182 0.6891 -0.5066
3.0053 6.0010 12.0206 0.8686 0.1053 -0.4131
-2.0163 17.0316 1.0135 0.1628 0.7012 -0.6944
18.0006 -9.0053 -2.0222 -0.1612 -0.7376 -0.6181
14.0128 -8.0173 8.9990 0.5988 -0.6673 -0.3908

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1479
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55884
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.754
_diffrn_reflns_theta_min         4.073
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  86.00   0.50    5.50    --   38.00 -82.00-120.00   74
  2  ω     81.00 113.00   0.50    5.50    --   38.00  82.00 120.00   64
  3  ω    -11.00  68.00   0.50    5.50    --   38.00  82.00-180.00  158
  4  ω      9.00  62.00   0.50    5.50    --   38.00  82.00  30.00  106
  5  ω     49.00 126.00   0.50    5.50    --   38.00 -38.00 -90.00  154
  6  ω    -48.00   8.00   0.50    5.50    --   38.00 -82.00-120.00  112
  7  ω      7.00  75.00   0.50    5.50    --   38.00  82.00 120.00  136
  8  ω     -8.00 112.00   0.50    5.50    --   38.00  82.00-120.00  240
  9  ω     84.00 126.00   0.50    5.50    --   38.00  82.00  30.00   84
 10  ω     -7.00 126.00   0.50    5.50    --   38.00  82.00 -60.00  266
 11  ω      6.00  32.00   0.50    5.50    --   38.00 -57.00  60.00   52
 12  ω      0.00  36.00   0.50    5.50    --   38.00 -38.00 -90.00   72
 13  ω     70.00  96.00   0.50   13.00    --  103.80 -82.00  60.00   52
 14  ω     39.00 100.00   0.50   13.00    --  103.80 -82.00-180.00  122
 15  ω    102.00 137.00   0.50   13.00    --  103.80  12.00 150.00   70
 16  ω     42.00 192.00   0.50   13.00    --  103.80  12.00   0.00  300
 17  ω     98.00 193.00   0.50   13.00    --  103.80  12.00 -90.00  190
 18  ω     14.00  91.00   0.50   13.00    --  103.80  12.00 150.00  154
 19  ω    125.00 151.00   0.50   13.00    --  103.80 -82.00  20.79   52
 20  ω     14.00  87.00   0.50   13.00    --  103.80  12.00 -90.00  146
 21  ω     14.00 142.00   0.50   13.00    --  103.80 -63.00-120.00  256
 22  ω     23.00 153.00   0.50   13.00    --  103.80 -82.00  90.00  260
 23  ω     73.00  99.00   0.50   13.00    --  103.80 -82.00  30.00   52
 24  ω     88.00 114.00   0.50   13.00    --  103.80 -82.00-120.00   52
 25  ω    120.00 146.00   0.50   13.00    --  103.80 -63.00-180.00   52
 26  ω     14.00 137.00   0.50   13.00    --  103.80 -82.00 150.00  246
 27  ω     48.00 149.00   0.50   13.00    --  103.80 -82.00 -90.00  202
 28  ω     22.00 147.00   0.50   13.00    --  103.80 -63.00 -30.00  250
 29  ω    162.00 192.00   0.50   13.00    --  103.80  50.00-180.00   60
 30  ω     79.00 104.00   0.50   13.00    --  103.80 -82.00-150.00   50
 31  ω     53.00  79.00   0.50   13.00    --  103.80  50.00-180.00   52
 32  ω     15.00  70.00   0.50   13.00    --  103.80 -82.00-120.00  110
 33  ω     97.00 123.00   0.50   13.00    --  103.80 -82.00 -30.00   52
 34  ω     20.00 126.00   0.50   13.00    --  103.80 -82.00 120.00  212
 35  ω     73.00 108.00   0.50   13.00    --  103.80 -82.00 -60.00   70
 36  ω     73.00  98.00   0.50   13.00    --  103.80 -82.00   0.00   50
 37  ω     23.00  48.00   0.50   13.00    --  103.80 -82.00 -30.00   50
 38  ω     18.00  47.00   0.50   13.00    --  103.80 -63.00-180.00   58
 39  ω     74.00 100.00   0.50   13.00    --  103.80 -82.00  20.79   52
 40  ω     22.00  49.00   0.50   13.00    --  103.80 -82.00  20.79   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0016258000
_diffrn_orient_matrix_UB_12      0.0056455000
_diffrn_orient_matrix_UB_13      0.0690338000
_diffrn_orient_matrix_UB_21      -0.0221129000
_diffrn_orient_matrix_UB_22      0.0388564000
_diffrn_orient_matrix_UB_23      -0.0051062000
_diffrn_orient_matrix_UB_31      -0.0578315000
_diffrn_orient_matrix_UB_32      -0.0478580000
_diffrn_orient_matrix_UB_33      0.0039874000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3358
_reflns_number_total             3402
_reflns_odcompleteness_completeness 99.94
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         4.353
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.368
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.099
_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)+(0.1234P)²+650.2789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2050
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9784(18)
 0.0216(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5. Others
 Sof(Ag3)=1-FVAR(1)
 Sof(Ag1)=FVAR(1)
 Fixed Sof: H9A(0.5) H9B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C13(H13), C7(H7), C11(H11)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.30173(2) 0.70479(2) 0.57830(3) 0.0136(3) Uani 0.935(3) 1 d . U P A 1
Ag2 Ag 0.47041(2) 0.79398(2) 0.66413(3) 0.0225(3) Uani 1 1 d . U . . .
S1 S 0.39471(7) 0.77904(8) 0.59441(9) 0.0150(4) Uani 1 1 d . U . . .
O1 O 0.2490(3) 0.7753(3) 0.6010(3) 0.0239(12) Uani 1 1 d . U . . .
O2 O 0.2667(2) 0.7487(2) 0.5147(3) 0.0218(12) Uani 1 1 d . U . . .
F1 F 0.2083(3) 0.8272(3) 0.5421(3) 0.0417(14) Uani 1 1 d . U . . .
F3 F 0.2000(3) 0.7795(3) 0.4651(3) 0.0412(14) Uani 1 1 d . U . . .
N1 N 0.5521(3) 0.8696(3) 0.6626(3) 0.0192(13) Uani 1 1 d . U . . .
F2 F 0.2754(3) 0.8501(3) 0.4843(4) 0.0542(19) Uani 1 1 d . U . . .
C1 C 0.4173(3) 0.8218(3) 0.5233(4) 0.0171(14) Uani 1 1 d . U . . .
C4 C 0.2515(3) 0.7735(3) 0.5454(4) 0.0192(13) Uani 1 1 d . U . . .
C6 C 0.5972(3) 0.8676(3) 0.6579(4) 0.0224(15) Uani 1 1 d . U . . .
H6 H 0.594369 0.834736 0.648671 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3947(4) 0.7855(4) 0.4705(5) 0.0264(17) Uani 1 1 d . U . . .
H8A H 0.405273 0.758645 0.472039 0.040 Uiso 1 1 calc R U . A 2
H8B H 0.408051 0.806022 0.434189 0.040 Uiso 1 1 calc R U . A 2
H8C H 0.356212 0.768358 0.471311 0.040 Uiso 1 1 calc R U . A 2
C10 C 0.3978(4) 0.8618(4) 0.5276(5) 0.0269(18) Uani 1 1 d . U . . .
H10A H 0.359701 0.843596 0.521151 0.040 Uiso 1 1 calc R U . . .
H10B H 0.415478 0.889074 0.497476 0.040 Uiso 1 1 calc R U . . .
H10C H 0.406002 0.878010 0.566731 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6544(3) 0.9609(3) 0.6795(4) 0.0225(15) Uani 1 1 d . U . . .
C13 C 0.6076(3) 0.9640(3) 0.6815(4) 0.0242(16) Uani 1 1 d . U . . .
H13 H 0.609766 0.996995 0.687893 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5582(3) 0.9185(3) 0.6742(4) 0.0233(16) Uani 1 1 d . U . . .
H7 H 0.527548 0.921644 0.677298 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2333(4) 0.8076(4) 0.5088(5) 0.0273(15) Uani 1 1 d . U . . .
C5 C 0.4787(3) 0.8511(4) 0.5229(5) 0.0278(19) Uani 1 1 d . U . . .
H5A H 0.492281 0.875412 0.556361 0.042 Uiso 1 1 calc R U . . .
H5B H 0.491761 0.870934 0.486035 0.042 Uiso 1 1 calc R U . . .
H5C H 0.490666 0.825391 0.525931 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6479(4) 0.9114(3) 0.6659(4) 0.0259(17) Uani 1 1 d . U . . .
H11 H 0.677895 0.907286 0.662000 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7083(3) 1.0087(4) 0.6929(5) 0.0287(18) Uani 1 1 d . U . . .
H3A H 0.704452 1.040093 0.698275 0.034 Uiso 1 1 calc R U . . .
H3B H 0.732085 1.015384 0.658946 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7336(4) 1.000000 0.750000 0.027(2) Uani 1 2 d S TU P . .
H9A H 0.737950 0.968950 0.744089 0.032 Uiso 0.5 1 calc R U P . .
H9B H 0.768999 1.031052 0.755910 0.032 Uiso 0.5 1 calc R U P . .
Ag3 Ag 0.3681(3) 0.7373(4) 0.5788(5) 0.016(2) Uani 0.065(3) 1 d . U P 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 Ag1 3.0089(10) 3_565 ?
Ag1 Ag1 3.0090(10) 2_665 ?
Ag1 Ag2 3.1020(9) 2_665 ?
Ag1 Ag2 3.1934(9) 27_556 ?
Ag1 S1 2.4729(19) . ?
Ag1 S1 2.475(2) 2_665 ?
Ag1 O2 2.423(6) . ?
Ag2 S1 2.553(2) 26_456 ?
Ag2 S1 2.526(2) . ?
Ag2 N1 2.265(7) . ?
Ag2 Ag3 3.179(9) . ?
Ag2 Ag3 3.093(9) 26_456 ?
S1 C1 1.905(9) . ?
S1 Ag3 1.108(9) . ?
O1 C4 1.242(11) . ?
O2 C4 1.214(11) . ?
F1 C2 1.336(11) . ?
F3 C2 1.319(12) . ?
N1 C6 1.329(11) . ?
N1 C7 1.351(11) . ?
F2 C2 1.331(11) . ?
C1 C8 1.485(13) . ?
C1 C10 1.512(12) . ?
C1 C5 1.528(11) . ?
C1 Ag3 2.445(12) . ?
C4 C2 1.551(12) . ?
C6 H6 0.9300 . ?
C6 C11 1.379(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Ag3 2.689(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C13 1.390(12) . ?
C12 C11 1.374(12) . ?
C12 C3 1.498(11) . ?
C13 H13 0.9300 . ?
C13 C7 1.376(12) . ?
C7 H7 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 H11 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C9 1.543(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
Ag3 Ag3 3.043(15) 3_565 ?
Ag3 Ag3 3.043(15) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag1 Ag1 Ag1 60.0 3_565 2_665 ?
Ag1 Ag1 Ag2 96.57(2) 3_565 27_556 ?
Ag1 Ag1 Ag2 97.99(2) 2_665 2_665 ?
Ag1 Ag1 Ag2 136.096(17) 2_665 27_556 ?
Ag1 Ag1 Ag2 137.876(18) 3_565 2_665 ?
Ag2 Ag1 Ag2 74.404(14) 2_665 27_556 ?
S1 Ag1 Ag1 52.51(5) 2_665 2_665 ?
S1 Ag1 Ag1 111.80(5) 2_665 3_565 ?
S1 Ag1 Ag1 111.86(5) . 2_665 ?
S1 Ag1 Ag1 52.57(5) . 3_565 ?
S1 Ag1 Ag2 52.41(5) 2_665 2_665 ?
S1 Ag1 Ag2 124.64(5) 2_665 27_556 ?
S1 Ag1 Ag2 124.81(5) . 2_665 ?
S1 Ag1 Ag2 51.68(5) . 27_556 ?
S1 Ag1 S1 157.05(9) . 2_665 ?
O2 Ag1 Ag1 134.36(15) . 3_565 ?
O2 Ag1 Ag1 135.06(15) . 2_665 ?
O2 Ag1 Ag2 87.18(15) . 2_665 ?
O2 Ag1 Ag2 88.40(15) . 27_556 ?
O2 Ag1 S1 101.77(15) . 2_665 ?
O2 Ag1 S1 100.74(15) . . ?
Ag1 Ag2 Ag1 86.03(3) 3_565 26_456 ?
S1 Ag2 Ag1 81.77(5) 26_456 3_565 ?
S1 Ag2 Ag1 49.45(4) 26_456 26_456 ?
S1 Ag2 Ag1 80.35(5) . 26_456 ?
S1 Ag2 Ag1 50.93(5) . 3_565 ?
S1 Ag2 S1 114.04(9) . 26_456 ?
S1 Ag2 Ag3 98.09(18) . 26_456 ?
S1 Ag2 Ag3 19.82(17) 26_456 26_456 ?
S1 Ag2 Ag3 18.16(17) . . ?
S1 Ag2 Ag3 99.19(18) 26_456 . ?
N1 Ag2 Ag1 136.82(19) . 3_565 ?
N1 Ag2 Ag1 137.15(19) . 26_456 ?
N1 Ag2 S1 123.03(19) . . ?
N1 Ag2 S1 122.90(19) . 26_456 ?
N1 Ag2 Ag3 136.7(3) . 26_456 ?
N1 Ag2 Ag3 137.1(3) . . ?
Ag3 Ag2 Ag1 30.39(16) 26_456 26_456 ?
Ag3 Ag2 Ag1 75.90(18) . 26_456 ?
Ag3 Ag2 Ag3 86.1(4) 26_456 . ?
Ag1 S1 Ag1 74.91(6) . 3_565 ?
Ag1 S1 Ag2 78.88(6) . 27_556 ?
Ag1 S1 Ag2 134.61(8) . . ?
Ag1 S1 Ag2 76.67(6) 3_565 . ?
Ag1 S1 Ag2 134.17(8) 3_565 27_556 ?
Ag2 S1 Ag2 97.11(7) . 27_556 ?
C1 S1 Ag1 108.8(3) . 3_565 ?
C1 S1 Ag1 108.0(3) . . ?
C1 S1 Ag2 114.3(3) . . ?
C1 S1 Ag2 114.8(3) . 27_556 ?
Ag3 S1 Ag2 116.5(5) . . ?
Ag3 S1 C1 105.4(6) . . ?
C4 O2 Ag1 110.1(6) . . ?
C6 N1 Ag2 121.6(6) . . ?
C6 N1 C7 116.0(7) . . ?
C7 N1 Ag2 121.9(6) . . ?
S1 C1 Ag3 25.9(3) . . ?
C8 C1 S1 108.3(6) . . ?
C8 C1 C10 112.6(8) . . ?
C8 C1 C5 111.2(8) . . ?
C8 C1 Ag3 82.5(6) . . ?
C10 C1 S1 107.5(6) . . ?
C10 C1 C5 110.2(7) . . ?
C10 C1 Ag3 118.2(6) . . ?
C5 C1 S1 106.8(6) . . ?
C5 C1 Ag3 119.1(6) . . ?
O1 C4 C2 116.8(8) . . ?
O2 C4 O1 129.0(8) . . ?
O2 C4 C2 114.2(8) . . ?
N1 C6 H6 118.0 . . ?
N1 C6 C11 124.0(8) . . ?
C11 C6 H6 118.0 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
C1 C8 Ag3 64.3(5) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Ag3 C8 H8A 71.2 . . ?
Ag3 C8 H8B 173.1 . . ?
Ag3 C8 H8C 76.2 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C12 C3 121.6(8) . . ?
C11 C12 C13 116.0(8) . . ?
C11 C12 C3 122.4(8) . . ?
C12 C13 H13 119.7 . . ?
C7 C13 C12 120.5(8) . . ?
C7 C13 H13 119.7 . . ?
N1 C7 C13 123.0(8) . . ?
N1 C7 H7 118.5 . . ?
C13 C7 H7 118.5 . . ?
F1 C2 C4 113.4(8) . . ?
F3 C2 F1 106.7(7) . . ?
F3 C2 F2 108.0(9) . . ?
F3 C2 C4 111.7(8) . . ?
F2 C2 F1 105.8(8) . . ?
F2 C2 C4 110.8(7) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C11 H11 119.8 . . ?
C12 C11 C6 120.4(9) . . ?
C12 C11 H11 119.8 . . ?
C12 C3 H3A 109.3 . . ?
C12 C3 H3B 109.3 . . ?
C12 C3 C9 111.7(7) . . ?
H3A C3 H3B 107.9 . . ?
C9 C3 H3A 109.3 . . ?
C9 C3 H3B 109.3 . . ?
C3 C9 C3 113.1(10) 5_676 . ?
C3 C9 H9A 109.0 . . ?
C3 C9 H9A 109.0 5_676 . ?
C3 C9 H9B 109.0 5_676 . ?
C3 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
Ag2 Ag3 Ag2 74.7(2) 27_556 . ?
S1 Ag3 Ag2 51.4(4) . 27_556 ?
S1 Ag3 Ag2 45.3(4) . . ?
S1 Ag3 C1 48.7(5) . . ?
S1 Ag3 C8 81.8(6) . . ?
S1 Ag3 Ag3 152.9(6) . 2_665 ?
S1 Ag3 Ag3 137.0(7) . 3_565 ?
C1 Ag3 Ag2 82.2(3) . . ?
C1 Ag3 Ag2 85.0(3) . 27_556 ?
C1 Ag3 C8 33.2(3) . . ?
C1 Ag3 Ag3 134.3(4) . 3_565 ?
C1 Ag3 Ag3 142.1(4) . 2_665 ?
C8 Ag3 Ag2 111.0(4) . 27_556 ?
C8 Ag3 Ag2 108.5(3) . . ?
C8 Ag3 Ag3 111.7(3) . 3_565 ?
C8 Ag3 Ag3 113.7(3) . 2_665 ?
Ag3 Ag3 Ag2 135.7(2) 2_665 . ?
Ag3 Ag3 Ag2 92.4(3) 3_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O2 C4 O1 -5.2(11) . . . . ?
Ag1 O2 C4 C2 174.5(5) . . . . ?
Ag2 S1 Ag3 Ag2 -108.4(4) 27_556 . . . ?
Ag2 S1 Ag3 Ag2 108.4(4) . . . 27_556 ?
Ag2 S1 Ag3 C1 -128.0(4) . . . . ?
Ag2 S1 Ag3 C1 123.6(4) 27_556 . . . ?
Ag2 S1 Ag3 C8 -126.4(3) . . . . ?
Ag2 S1 Ag3 C8 125.2(3) 27_556 . . . ?
Ag2 S1 Ag3 Ag3 -13.1(9) . . . 3_565 ?
Ag2 S1 Ag3 Ag3 106.0(12) . . . 2_665 ?
Ag2 S1 Ag3 Ag3 -2.4(14) 27_556 . . 2_665 ?
Ag2 S1 Ag3 Ag3 -121.5(6) 27_556 . . 3_565 ?
Ag2 N1 C6 C11 -169.8(8) . . . . ?
Ag2 N1 C7 C13 171.0(7) . . . . ?
S1 C1 C8 Ag3 1.3(3) . . . . ?
O1 C4 C2 F1 -11.2(11) . . . . ?
O1 C4 C2 F3 -131.8(9) . . . . ?
O1 C4 C2 F2 107.7(10) . . . . ?
O2 C4 C2 F1 169.2(8) . . . . ?
O2 C4 C2 F3 48.5(11) . . . . ?
O2 C4 C2 F2 -72.0(11) . . . . ?
N1 C6 C11 C12 -0.1(16) . . . . ?
C1 S1 Ag3 Ag2 -123.6(4) . . . 27_556 ?
C1 S1 Ag3 Ag2 128.0(4) . . . . ?
C1 S1 Ag3 C8 1.6(4) . . . . ?
C1 S1 Ag3 Ag3 -126.0(12) . . . 2_665 ?
C1 S1 Ag3 Ag3 114.9(6) . . . 3_565 ?
C6 N1 C7 C13 -0.8(14) . . . . ?
C10 C1 C8 Ag3 -117.5(7) . . . . ?
C12 C13 C7 N1 -2.4(16) . . . . ?
C12 C3 C9 C3 -61.3(6) . . . 5_676 ?
C13 C12 C11 C6 -3.0(15) . . . . ?
C13 C12 C3 C9 115.2(10) . . . . ?
C7 N1 C6 C11 2.1(14) . . . . ?
C5 C1 C8 Ag3 118.4(7) . . . . ?
C11 C12 C13 C7 4.2(15) . . . . ?
C11 C12 C3 C9 -63.2(12) . . . . ?
C3 C12 C13 C7 -174.3(9) . . . . ?
C3 C12 C11 C6 175.5(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.250 19 -10 ' '
2 0.000 0.000 0.750 19 -10 ' '
3 -0.006 0.247 0.747 693 -17 ' '
4 -0.066 0.367 0.066 693 -17 ' '
5 0.060 0.440 0.440 693 -17 ' '
6 0.333 0.667 0.417 20 -11 ' '
7 0.333 0.667 0.917 20 -11 ' '
8 0.667 0.333 0.083 20 -11 ' '
9 0.667 0.333 0.583 20 -11 ' '

_platon_squeeze_void_probe_radius 1.20
_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 2.832
_oxdiff_exptl_absorpt_empirical_full_min 0.372
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9784(18)
2 0.0216(18)

####################################################################### 
# 
# 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_Ag12-bpy
_database_code_depnum_ccdc_archive 'CCDC 2450211'
loop_
_audit_author_name
_audit_author_address
'Xiaolin Liu'
;Seoul National University
China
;
_audit_update_record             
;
2025-05-12 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_audit_creation_date             2025-05-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H78 Ag12 F18 N6 O12 S6'
_chemical_formula_sum            'C66 H78 Ag12 F18 N6 O12 S6'
_chemical_formula_weight         2976.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         C66H78Ag12F18N6O12S6
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   16.9722(2)
_cell_length_b                   16.9722(2)
_cell_length_c                   11.2473(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2805.79(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.4370
_cell_measurement_theta_min      4.9090
_shelx_estimated_absorpt_T_max   0.165
_shelx_estimated_absorpt_T_min   0.072
_exptl_absorpt_coefficient_mu    18.100
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1434
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 3 7 0.0791
2 -3 -7 0.0791
4 6 2 0.1074
10 -8 2 0.0948
-10 8 -2 0.0608
-1 0 7 0.0869
1 0 -7 0.0869
2 -10 1 0.1411
-10 8 1 0.0689
-9 5 -4 0.0557
10 -8 2 0.0920
10 -8 -1 0.1111
3 3 -6 0.0853
-6 -3 -4 0.1047

_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.156
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.2087 2.6919 7.0446 -0.0180 -0.2042 -0.9788
2.2087 -2.6919 -7.0446 0.0180 0.2042 0.9788
4.3247 6.1558 2.1452 -0.0860 -0.9848 -0.1507
10.1330 -7.6744 2.0619 0.9564 -0.2922 -0.0000
-10.1330 7.6744 -2.0619 -0.9564 0.2922 0.0000
-0.8801 -0.2954 7.2523 0.2179 -0.0667 -0.9737
0.8801 0.2954 -7.2523 -0.2179 0.0667 0.9737
2.2686 -10.3542 1.1374 0.7274 0.6786 -0.1020
-10.3128 8.4492 0.5036 -0.9234 0.1793 -0.3394
-9.2539 5.2853 -3.9324 -0.8434 0.4672 0.2654
9.5714 -8.3415 2.3853 0.9800 -0.1903 -0.0590
10.0000 -8.0000 -1.0000 0.8675 -0.1787 0.3963
3.0000 3.0000 -6.0000 -0.2356 -0.3933 0.8731
-6.0000 -3.0000 -4.0000 -0.2296 0.9031 0.3517

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12663
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.599
_diffrn_reflns_theta_min         3.930
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_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     29.00  83.00   0.60    1.23    --   45.50  23.00  46.00   90
  2  ω     60.00  99.60   0.60    4.00    --  100.10  23.00  46.00   66
  3  ω     -8.00 102.40   0.60    1.23    --   45.50  38.00 120.00  184
  4  ω      9.00  64.20   0.60    1.23    --   45.50  57.00-150.00   92
  5  ω     76.00 100.60   0.60    1.23    --   45.50  57.00-150.00   41
  6  ω     11.00  86.00   0.60    4.00    --  100.10 -82.00-180.00  125
  7  ω     12.00  39.00   0.60    4.00    --  100.10 -77.00  60.00   45
  8  ω     72.00 135.00   0.60    4.00    --  100.10 -77.00  60.00  105
  9  ω     60.00 188.40   0.60    4.00    --  100.10  61.00   0.00  214
 10  ω    113.00 172.40   0.60    4.00    --  100.10  61.00-180.00   99
 11  ω    102.00 141.00   0.60    4.00    --  100.10 -82.00-180.00   65
 12  ω    114.00 139.20   0.60    4.00    --  100.10 -61.00   0.00   42
 13  ω     43.00  76.60   0.60    4.00    --  100.10 -61.00   0.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0445862000
_diffrn_orient_matrix_UB_12      -0.0568425000
_diffrn_orient_matrix_UB_13      0.0331422000
_diffrn_orient_matrix_UB_21      -0.0906534000
_diffrn_orient_matrix_UB_22      -0.0880109000
_diffrn_orient_matrix_UB_23      -0.0237797000
_diffrn_orient_matrix_UB_31      0.0278122000
_diffrn_orient_matrix_UB_32      0.0015745000
_diffrn_orient_matrix_UB_33      -0.1308204000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3548
_reflns_number_total             3629
_reflns_odcompleteness_completeness 94.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         2.220
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     319
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.028
_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)+(0.0901P)²+0.7984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6146(16)
 0.3854(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C1-F6 \\sim C1A-F6A
 with sigma of 0.02
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 C8-F3 \\sim C8-F3A
 with sigma of 0.04
 C1-F3 \\sim C1A-F3A
 with sigma of 0.02
 C8-F6 \\sim C8-F6A
 with sigma of 0.04
 C8-C1 \\sim C8-C1A
 with sigma of 0.02
 C1-F4 \\sim C1A-F4A
 with sigma of 0.02
 C8-F4 \\sim C8-F4A
 with sigma of 0.04
 F3-F6 \\sim F3A-F6A
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 C5A-C11A \\sim C5B-C11B
 with sigma of 0.04
 Ag2-N9A \\sim Ag2-N9B
 with sigma of 0.02
 N9A-C5A \\sim N9B-C5B
 with sigma of 0.02
 N9A-C18A \\sim N9B-C18B
 with sigma of 0.04
 C7A-C11A \\sim C7B-C11B
 with sigma of 0.04
 N9A-C11A \\sim N9B-C11B
 with sigma of 0.02
 C5A-C14A \\sim C5B-C14B
 with sigma of 0.02
 N9A-C14A \\sim N9B-C14B
 with sigma of 0.04
 C14A-C7A \\sim C14B-C7B
 with sigma of 0.02
 C5A-C7A \\sim C5B-C7B
 with sigma of 0.04
 C7A-C18A \\sim C7B-C18B
 with sigma of 0.02
 C14A-C18A \\sim C14B-C18B
 with sigma of 0.04
 C18A-C11A \\sim C18B-C11B
 with sigma of 0.02
 Ag2-C5A \\sim Ag2-C5B
 with sigma of 0.04
 Ag2-C11A \\sim Ag2-C11B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
N9A \\sim C5A \\sim C14A \\sim C7A \\sim C18A \\sim C11A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim F3 \\sim F4 \\sim F6 \\sim C1A \\sim F3A \\sim F6A \\sim F4A \\sim C8:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N9A \\sim C5A \\sim C14A \\sim C7A \\sim C18A \\sim C11A \\sim C18B \\sim C7B
\\sim C14B \\sim C5B \\sim N9B \\sim C11B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(C1A)=Sof(F3A)=Sof(F6A)=Sof(F4A)=1-FVAR(1)
 Sof(C1)=Sof(F3)=Sof(F4)=Sof(F6)=FVAR(1)
 Sof(N9B)=Sof(C5B)=Sof(H5B)=Sof(C14B)=Sof(C7B)=Sof(H7B)=Sof(C18B)=Sof(H18B)=
 Sof(C11B)=Sof(H11B)=1-FVAR(2)
 Sof(N9A)=Sof(C5A)=Sof(H5A)=Sof(C14A)=Sof(C7A)=Sof(H7A)=Sof(C18A)=Sof(H18A)=
 Sof(C11A)=Sof(H11A)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C7A(H7A), C18A(H18A), C11A(H11A), C5B(H5B), C7B(H7B), C18B(H18B),
 C11B(H11B)
6.b Fitted hexagon refined as free rotating group:
 N9A(C5A,C14A,C7A,C18A,C11A), N9B(C5B,C14B,C7B,C18B,C11B)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.11332(3) 0.08517(3) 0.82666(4) 0.03834(16) Uani 1 1 d . . . . .
Ag2 Ag 0.25239(4) 0.07893(5) 0.99483(6) 0.0576(2) Uani 1 1 d D . . . .
S3 S 0.13702(11) -0.04603(11) 0.85648(13) 0.0369(3) Uani 1 1 d . . . . .
C12 C 0.1857(5) -0.0652(6) 0.7132(6) 0.0465(17) Uani 1 1 d . . . . .
C26 C 0.1669(7) -0.1630(7) 0.7208(9) 0.064(2) Uani 1 1 d . . . . .
H26A H 0.201549 -0.167917 0.784968 0.096 Uiso 1 1 calc R U . . .
H26B H 0.184217 -0.179070 0.647490 0.096 Uiso 1 1 calc R U . . .
H26C H 0.103275 -0.203350 0.734906 0.096 Uiso 1 1 calc R U . . .
C29 C 0.2872(6) 0.0008(7) 0.7158(8) 0.059(2) Uani 1 1 d . . . . .
H29A H 0.298065 0.061944 0.719030 0.089 Uiso 1 1 calc R U . . .
H29B H 0.314622 -0.006882 0.645396 0.089 Uiso 1 1 calc R U . . .
H29C H 0.313171 -0.010928 0.784676 0.089 Uiso 1 1 calc R U . . .
C30 C 0.1387(5) -0.0508(6) 0.6114(6) 0.0471(16) Uani 1 1 d . . . . .
H30A H 0.075475 -0.096713 0.612111 0.071 Uiso 1 1 calc R U . . .
H30B H 0.165886 -0.054494 0.538306 0.071 Uiso 1 1 calc R U . . .
H30C H 0.144205 0.008184 0.617786 0.071 Uiso 1 1 calc R U . . .
O2 O 0.2417(4) 0.1785(4) 0.6955(6) 0.0578(14) Uani 1 1 d . . . . .
O3 O 0.3193(5) 0.2290(5) 0.8636(5) 0.0695(17) Uani 1 1 d . . . . .
C8 C 0.3110(6) 0.2256(7) 0.7559(8) 0.0597(19) Uani 1 1 d D U . . .
C1 C 0.3885(12) 0.2947(15) 0.685(2) 0.099(4) Uani 0.569(14) 1 d D U P A 1
F3 F 0.4148(12) 0.2428(12) 0.613(2) 0.130(6) Uani 0.569(14) 1 d D U P A 1
F4 F 0.4590(10) 0.3549(12) 0.7457(15) 0.116(5) Uani 0.569(14) 1 d D U P A 1
F6 F 0.3714(11) 0.3390(13) 0.5984(16) 0.135(6) Uani 0.569(14) 1 d D U P A 1
N9A N 0.3979(5) 0.1076(8) 0.9833(13) 0.054(3) Uani 0.514(11) 1 d DG U P B 1
C5A C 0.4120(6) 0.0346(7) 1.0014(13) 0.046(2) Uani 0.514(11) 1 d DG U P B 1
H5A H 0.367926 -0.017543 1.039493 0.055 Uiso 0.514(11) 1 calc R U P B 1
C14A C 0.4921(6) 0.0395(6) 0.9624(12) 0.053(3) Uani 0.514(11) 1 d DG U P B 1
C7A C 0.5580(6) 0.1174(8) 0.9054(12) 0.061(3) Uani 0.514(11) 1 d DG U P B 1
H7A H 0.611584 0.120639 0.879361 0.073 Uiso 0.514(11) 1 calc R U P B 1
C18A C 0.5439(6) 0.1904(7) 0.8874(12) 0.067(3) Uani 0.514(11) 1 d DG U P B 1
H18A H 0.588038 0.242550 0.849258 0.080 Uiso 0.514(11) 1 calc R U P B 1
C11A C 0.4639(7) 0.1855(7) 0.9263(13) 0.060(3) Uani 0.514(11) 1 d DG U P B 1
H11A H 0.454435 0.234415 0.914272 0.072 Uiso 0.514(11) 1 calc R U P B 1
C1A C 0.3922(14) 0.2883(15) 0.685(2) 0.099(4) Uani 0.431(14) 1 d D U P A 2
F3A F 0.4694(11) 0.2779(15) 0.7056(18) 0.110(5) Uani 0.431(14) 1 d D U P A 2
F6A F 0.3887(14) 0.277(2) 0.5658(16) 0.122(7) Uani 0.431(14) 1 d D U P A 2
F4A F 0.4209(16) 0.3750(13) 0.703(2) 0.125(6) Uani 0.431(14) 1 d D U P A 2
N9B N 0.3950(5) 0.0983(8) 0.9971(17) 0.055(3) Uani 0.486(11) 1 d DG U P B 2
C5B C 0.4100(6) 0.0255(6) 1.0101(16) 0.057(3) Uani 0.486(11) 1 d DG U P B 2
H5B H 0.361797 -0.033802 1.003171 0.068 Uiso 0.486(11) 1 calc R U P B 2
C14B C 0.4971(7) 0.0412(6) 1.0335(13) 0.049(2) Uani 0.486(11) 1 d DG U P B 2
C7B C 0.5692(5) 0.1299(7) 1.0438(13) 0.061(3) Uani 0.486(11) 1 d DG U P B 2
H7B H 0.627514 0.140400 1.059478 0.074 Uiso 0.486(11) 1 calc R U P B 2
C18B C 0.5542(6) 0.2027(6) 1.0308(14) 0.069(3) Uani 0.486(11) 1 d DG U P B 2
H18B H 0.602378 0.262009 1.037729 0.083 Uiso 0.486(11) 1 calc R U P B 2
C11B C 0.4670(7) 0.1870(7) 1.0074(15) 0.057(3) Uani 0.486(11) 1 d DG U P B 2
H11B H 0.456951 0.235714 0.998701 0.069 Uiso 0.486(11) 1 calc R U P B 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 Ag1 3.0042(7) 2 ?
Ag1 Ag1 3.0043(7) 3 ?
Ag1 Ag2 3.0675(7) . ?
Ag1 Ag2 3.1985(8) 6_557 ?
Ag1 S3 2.4646(16) 2 ?
Ag1 S3 2.4755(15) . ?
Ag1 O2 2.446(6) . ?
Ag2 S3 2.5127(16) 6_557 ?
Ag2 S3 2.5692(18) . ?
Ag2 N9A 2.270(6) . ?
Ag2 N9B 2.273(7) . ?
S3 C12 1.912(6) . ?
C12 C26 1.527(13) . ?
C12 C29 1.515(12) . ?
C12 C30 1.484(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O2 C8 1.242(11) . ?
O3 C8 1.217(12) . ?
C8 C1 1.482(18) . ?
C8 C1A 1.483(19) . ?
C1 F3 1.42(3) . ?
C1 F4 1.31(2) . ?
C1 F6 1.35(2) . ?
N9A C5A 1.3900 . ?
N9A C11A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C14A 1.3900 . ?
C14A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C1A F3A 1.42(3) . ?
C1A F6A 1.35(3) . ?
C1A F4A 1.31(2) . ?
N9B C5B 1.3900 . ?
N9B C11B 1.3900 . ?
C5B H5B 0.9300 . ?
C5B C14B 1.3900 . ?
C14B C7B 1.3900 . ?
C7B H7B 0.9300 . ?
C7B C18B 1.3900 . ?
C18B H18B 0.9300 . ?
C18B C11B 1.3900 . ?
C11B H11B 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
Ag1 Ag1 Ag1 60.0 2 3 ?
Ag1 Ag1 Ag2 95.436(19) 2 6_557 ?
Ag1 Ag1 Ag2 135.767(14) 3 6_557 ?
Ag1 Ag1 Ag2 99.13(2) 3 . ?
Ag1 Ag1 Ag2 138.342(16) 2 . ?
Ag2 Ag1 Ag2 74.567(10) . 6_557 ?
S3 Ag1 Ag1 52.38(4) . 3 ?
S3 Ag1 Ag1 112.08(4) 2 3 ?
S3 Ag1 Ag1 111.75(4) . 2 ?
S3 Ag1 Ag1 52.71(4) 2 2 ?
S3 Ag1 Ag2 124.28(4) 2 . ?
S3 Ag1 Ag2 126.14(4) . 6_557 ?
S3 Ag1 Ag2 50.68(4) 2 6_557 ?
S3 Ag1 Ag2 53.95(4) . . ?
S3 Ag1 S3 157.87(6) 2 . ?
O2 Ag1 Ag1 132.85(16) . 3 ?
O2 Ag1 Ag1 134.52(14) . 2 ?
O2 Ag1 Ag2 91.04(16) . 6_557 ?
O2 Ag1 Ag2 86.70(14) . . ?
O2 Ag1 S3 102.04(16) . 2 ?
O2 Ag1 S3 99.87(16) . . ?
Ag1 Ag2 Ag1 85.83(2) . 5_557 ?
S3 Ag2 Ag1 79.49(4) . 5_557 ?
S3 Ag2 Ag1 82.96(4) 6_557 . ?
S3 Ag2 Ag1 49.36(4) 6_557 5_557 ?
S3 Ag2 Ag1 51.17(3) . . ?
S3 Ag2 S3 114.45(7) 6_557 . ?
N9A Ag2 Ag1 136.0(3) . 5_557 ?
N9A Ag2 Ag1 137.0(4) . . ?
N9A Ag2 S3 128.8(4) . 6_557 ?
N9A Ag2 S3 116.2(4) . . ?
N9B Ag2 Ag1 130.8(4) . 5_557 ?
N9B Ag2 Ag1 141.6(5) . . ?
N9B Ag2 S3 127.5(4) . 6_557 ?
N9B Ag2 S3 116.3(4) . . ?
Ag1 S3 Ag1 74.91(4) 3 . ?
Ag1 S3 Ag2 133.95(6) . 5_557 ?
Ag1 S3 Ag2 79.97(5) 3 5_557 ?
Ag1 S3 Ag2 74.87(5) . . ?
Ag1 S3 Ag2 133.30(6) 3 . ?
Ag2 S3 Ag2 96.69(5) 5_557 . ?
C12 S3 Ag1 108.5(3) . . ?
C12 S3 Ag1 107.1(2) . 3 ?
C12 S3 Ag2 115.8(3) . . ?
C12 S3 Ag2 115.6(3) . 5_557 ?
C26 C12 S3 105.3(6) . . ?
C29 C12 S3 106.6(5) . . ?
C29 C12 C26 110.1(7) . . ?
C30 C12 S3 108.0(5) . . ?
C30 C12 C26 112.7(7) . . ?
C30 C12 C29 113.5(7) . . ?
C12 C26 H26A 109.5 . . ?
C12 C26 H26B 109.5 . . ?
C12 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C29 H29A 109.5 . . ?
C12 C29 H29B 109.5 . . ?
C12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C30 H30A 109.5 . . ?
C12 C30 H30B 109.5 . . ?
C12 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 O2 Ag1 109.7(6) . . ?
O2 C8 C1 113.3(11) . . ?
O2 C8 C1A 114.2(13) . . ?
O3 C8 O2 128.6(9) . . ?
O3 C8 C1 117.4(12) . . ?
O3 C8 C1A 117.1(13) . . ?
F3 C1 C8 104.1(16) . . ?
F4 C1 C8 116.2(17) . . ?
F4 C1 F3 109.4(19) . . ?
F4 C1 F6 108(2) . . ?
F6 C1 C8 118.5(16) . . ?
F6 C1 F3 98.9(19) . . ?
C5A N9A Ag2 117.0(5) . . ?
C5A N9A C11A 120.0 . . ?
C11A N9A Ag2 120.2(5) . . ?
N9A C5A H5A 120.0 . . ?
N9A C5A C14A 120.0 . . ?
C14A C5A H5A 120.0 . . ?
C5A C14A C7A 120.0 . . ?
C14A C7A H7A 120.0 . . ?
C14A C7A C18A 120.0 . . ?
C18A C7A H7A 120.0 . . ?
C7A C18A H18A 120.0 . . ?
C11A C18A C7A 120.0 . . ?
C11A C18A H18A 120.0 . . ?
N9A C11A H11A 120.0 . . ?
C18A C11A N9A 120.0 . . ?
C18A C11A H11A 120.0 . . ?
F3A C1A C8 113.9(19) . . ?
F6A C1A C8 118.1(18) . . ?
F6A C1A F3A 96.9(19) . . ?
F4A C1A C8 114.3(18) . . ?
F4A C1A F3A 105(2) . . ?
F4A C1A F6A 106(2) . . ?
C5B N9B Ag2 121.9(6) . . ?
C5B N9B C11B 120.0 . . ?
C11B N9B Ag2 117.1(6) . . ?
N9B C5B H5B 120.0 . . ?
C14B C5B N9B 120.0 . . ?
C14B C5B H5B 120.0 . . ?
C5B C14B C7B 120.0 . . ?
C14B C7B H7B 120.0 . . ?
C18B C7B C14B 120.0 . . ?
C18B C7B H7B 120.0 . . ?
C7B C18B H18B 120.0 . . ?
C11B C18B C7B 120.0 . . ?
C11B C18B H18B 120.0 . . ?
N9B C11B H11B 120.0 . . ?
C18B C11B N9B 120.0 . . ?
C18B C11B H11B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O2 C8 O3 -0.3(14) . . . . ?
Ag1 O2 C8 C1 -170.9(12) . . . . ?
Ag1 O2 C8 C1A -177.2(13) . . . . ?
Ag2 N9A C5A C14A 161.1(9) . . . . ?
Ag2 N9A C11A C18A -160.5(10) . . . . ?
Ag2 N9B C5B C14B -167.9(12) . . . . ?
Ag2 N9B C11B C18B 168.4(11) . . . . ?
O2 C8 C1 F3 -69.1(19) . . . . ?
O2 C8 C1 F4 170.5(19) . . . . ?
O2 C8 C1 F6 39(3) . . . . ?
O2 C8 C1A F3A -124.7(18) . . . . ?
O2 C8 C1A F6A -12(3) . . . . ?
O2 C8 C1A F4A 114(2) . . . . ?
O3 C8 C1 F3 119.2(17) . . . . ?
O3 C8 C1 F4 -1(3) . . . . ?
O3 C8 C1 F6 -132(2) . . . . ?
O3 C8 C1A F3A 58(2) . . . . ?
O3 C8 C1A F6A 171(2) . . . . ?
O3 C8 C1A F4A -63(3) . . . . ?
N9A C5A C14A C7A 0.0 . . . . ?
C5A N9A C11A C18A 0.0 . . . . ?
C5A C14A C7A C18A 0.0 . . . . ?
C14A C7A C18A C11A 0.0 . . . . ?
C7A C18A C11A N9A 0.0 . . . . ?
C11A N9A C5A C14A 0.0 . . . . ?
N9B C5B C14B C7B 0.0 . . . . ?
C5B N9B C11B C18B 0.0 . . . . ?
C5B C14B C7B C18B 0.0 . . . . ?
C14B C7B C18B C11B 0.0 . . . . ?
C7B C18B C11B N9B 0.0 . . . . ?
C11B N9B C5B C14B 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.608 0.341 0.500 649 102 ' '
2 0.000 0.000 0.500 17 -2 ' '

_platon_squeeze_void_probe_radius 1.20
_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 2.362
_oxdiff_exptl_absorpt_empirical_full_min 0.428
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6146(16)
2 0.3854(16)

