# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cmca
_database_code_depnum_ccdc_archive 'CCDC 2108267'
loop_
_audit_author_name
_audit_author_address
'Hua-Tian Shi'
;Anhui University of Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H108 Ag12 F18 N6 O12 S6'
_chemical_formula_sum            'C78 H108 Ag12 F18 N6 O12 S6'
_chemical_formula_weight         3150.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   29.633(14)
_cell_length_b                   18.580(9)
_cell_length_c                   19.796(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10900(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9280
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.1098
_cell_measurement_theta_min      2.4217
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.620
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6144
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.448
_diffrn_reflns_theta_min         2.422
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4828
_reflns_number_total             6288
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6288
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+15.0237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0672
_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. Restrained distances
 F3-C5 \\sim F3A-C5A
 with sigma of 0.02
 F5-C6 \\sim F5A-C6
 with sigma of 0.04
 F4-C6 \\sim F4A-C6
 with sigma of 0.04
 F4-C5 \\sim F4A-C5A
 with sigma of 0.02
 F5-C5 \\sim F5A-C5A
 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6
 with sigma of 0.02
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 F3-F5 \\sim F3A-F5A
 with sigma of 0.04
 F3-C6 \\sim F3A-C6
 with sigma of 0.04
 F1-C14 \\sim F1A-C14
 with sigma of 0.02
 F2-C14 \\sim F2A-C14
 with sigma of 0.02
3. Rigid bond restraints
 F1, F1A, F2A, F2, C22, F5A, F3, F4, F3A, F4A, F5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F4A \\sim F4 \\sim F3A \\sim F3 \\sim F5A \\sim F5 \\sim F1A \\sim F1 \\sim F2
\\sim F2A \\sim C22: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
5. Rigid body (RIGU) restrains
 O3, O4, C6, F3A, F4A, F5A, C5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F3, F4, F5, O3, O4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F3, F4, F5, O3, O4, C5, C6, F3A, F4A, F5A, C5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(C5A)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(C5)=FVAR(1)
 Sof(F2A)=1-FVAR(2)
 Sof(F1A)=0.5*(1-FVAR(3))
 Sof(F1)=0.5*FVAR(3)
 Sof(F2)=FVAR(2)
 Fixed Sof: H8A(0.5) H8B(0.5) H8C(0.5)
7.a Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C16(H16), C17(H17), C20(H20)
7.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.000000 0.12837(2) 0.56055(2) 0.04362(9) Uani 1 2 d S T P . .
Ag2 Ag 0.94850(2) -0.00708(2) 0.60728(2) 0.04327(7) Uani 1 1 d . . . . .
Ag3 Ag 1.06737(2) 0.16645(2) 0.43990(2) 0.05555(9) Uani 1 1 d . . . . .
Ag4 Ag 0.87040(2) 0.000000 0.500000 0.05982(12) Uani 1 2 d S T P . .
S1 S 1.08184(2) 0.10206(4) 0.55263(4) 0.03568(16) Uani 1 1 d . . . . .
S2 S 1.000000 -0.11033(5) 0.62333(5) 0.0344(2) Uani 1 2 d S T P . .
F1 F 1.000000 0.4066(6) 0.4839(5) 0.095(4) Uani 0.73(3) 2 d DS TU P A 1
F2 F 1.0316(4) 0.3958(4) 0.5847(6) 0.139(3) Uani 0.73(3) 1 d D U P A 1
F3 F 0.8108(3) -0.0360(5) 0.7617(4) 0.130(3) Uani 0.624(8) 1 d D U P B 1
F4 F 0.7864(3) -0.1076(6) 0.6877(4) 0.135(3) Uani 0.624(8) 1 d D U P B 1
F5 F 0.8353(3) -0.1427(5) 0.7576(4) 0.158(3) Uani 0.624(8) 1 d D U P B 1
O1 O 1.000000 0.26545(19) 0.48011(19) 0.0612(10) Uani 1 2 d S T P . .
O2 O 1.000000 0.25754(19) 0.5926(2) 0.0673(10) Uani 1 2 d S T P . .
O3 O 0.85832(9) -0.09047(15) 0.61386(14) 0.0648(7) Uani 1 1 d . . . . .
O4 O 0.89067(9) -0.02571(15) 0.69563(14) 0.0665(7) Uani 1 1 d . . . . .
N1 N 1.10639(10) 0.26479(15) 0.40361(15) 0.0515(7) Uani 1 1 d . . . . .
N2 N 0.79307(14) 0.000000 0.500000 0.0548(11) Uani 1 2 d S T P . .
C1 C 0.7008(2) 0.000000 0.500000 0.085(2) Uani 1 2 d S T P . .
H1 H 0.669406 0.000001 0.499998 0.102 Uiso 1 2 calc R U P . .
C2 C 0.6988(2) -0.1210(3) 0.5572(3) 0.127(2) Uani 1 1 d . . . . .
H2A H 0.674586 -0.104438 0.585310 0.191 Uiso 1 1 calc R U . . .
H2B H 0.719577 -0.148794 0.583827 0.191 Uiso 1 1 calc R U . . .
H2C H 0.686900 -0.150494 0.521569 0.191 Uiso 1 1 calc R U . . .
C3 C 0.72311(15) -0.0573(3) 0.5271(2) 0.0752(12) Uani 1 1 d . . . . .
C4 C 0.76960(13) -0.0544(2) 0.5266(2) 0.0626(10) Uani 1 1 d . . . . .
H4 H 0.785463 -0.092434 0.545861 0.075 Uiso 1 1 calc R U . . .
C5 C 0.8236(3) -0.0876(5) 0.7199(5) 0.0860(18) Uani 0.624(8) 1 d D . P B 1
C6 C 0.86110(13) -0.0647(2) 0.6708(2) 0.0561(8) Uani 1 1 d D . . . .
C7 C 0.95774(15) -0.1743(3) 0.7317(2) 0.0829(14) Uani 1 1 d . . . . .
H7A H 0.957710 -0.218082 0.706069 0.124 Uiso 1 1 calc R U . . .
H7B H 0.931784 -0.146029 0.719908 0.124 Uiso 1 1 calc R U . . .
H7C H 0.956816 -0.185417 0.779073 0.124 Uiso 1 1 calc R U . . .
C8 C 1.000000 -0.0617(3) 0.7545(3) 0.0715(16) Uani 1 2 d S T P . .
H8A H 0.972930 -0.035548 0.744189 0.107 Uiso 0.5 1 calc R U P . .
H8B H 1.001285 -0.071117 0.802113 0.107 Uiso 1 2 calc R U P . .
H8C H 1.025785 -0.033776 0.741303 0.107 Uiso 0.5 1 calc R U P . .
C9 C 1.000000 -0.1322(3) 0.7163(2) 0.0486(12) Uani 1 2 d S T P . .
C10 C 1.15846(13) 0.1261(2) 0.6283(2) 0.0783(13) Uani 1 1 d . . . . .
H10A H 1.174642 0.153948 0.661215 0.118 Uiso 1 1 calc R U . . .
H10B H 1.174675 0.126396 0.586363 0.118 Uiso 1 1 calc R U . . .
H10C H 1.155504 0.077429 0.644117 0.118 Uiso 1 1 calc R U . . .
C11 C 1.11195(11) 0.15832(17) 0.61784(18) 0.0465(8) Uani 1 1 d . . . . .
C12 C 1.08543(14) 0.1572(2) 0.68249(19) 0.0632(10) Uani 1 1 d . . . . .
H12A H 1.100677 0.185714 0.715898 0.095 Uiso 1 1 calc R U . . .
H12B H 1.082753 0.108581 0.698288 0.095 Uiso 1 1 calc R U . . .
H12C H 1.055893 0.176744 0.674591 0.095 Uiso 1 1 calc R U . . .
C13 C 1.11532(16) 0.2345(2) 0.5902(2) 0.0801(14) Uani 1 1 d . . . . .
H13A H 1.085574 0.252865 0.581787 0.120 Uiso 1 1 calc R U . . .
H13B H 1.132221 0.234063 0.548861 0.120 Uiso 1 1 calc R U . . .
H13C H 1.130298 0.264626 0.622619 0.120 Uiso 1 1 calc R U . . .
C14 C 1.000000 0.3718(3) 0.5429(4) 0.087(2) Uani 1 2 d DS T P . .
C15 C 1.000000 0.2897(3) 0.5379(3) 0.0534(12) Uani 1 2 d S T P A .
C16 C 1.15001(13) 0.2625(2) 0.3901(2) 0.0671(11) Uani 1 1 d . . . . .
H16 H 1.165024 0.218979 0.395715 0.081 Uiso 1 1 calc R U . . .
C17 C 1.08562(14) 0.32739(19) 0.39475(19) 0.0579(9) Uani 1 1 d . . . . .
H17 H 1.054915 0.329917 0.404156 0.069 Uiso 1 1 calc R U . . .
C18 C 1.10699(16) 0.3889(2) 0.3724(2) 0.0682(11) Uani 1 1 d . . . . .
C19 C 1.0817(2) 0.4591(3) 0.3643(3) 0.126(2) Uani 1 1 d . . . . .
H19A H 1.078133 0.481478 0.407670 0.189 Uiso 1 1 calc R U . . .
H19B H 1.052538 0.449834 0.345050 0.189 Uiso 1 1 calc R U . . .
H19C H 1.098392 0.490528 0.335010 0.189 Uiso 1 1 calc R U . . .
C20 C 1.15193(18) 0.3845(2) 0.3596(2) 0.0823(14) Uani 1 1 d . . . . .
H20 H 1.167457 0.425011 0.344806 0.099 Uiso 1 1 calc R U . . .
C21 C 1.17455(15) 0.3211(3) 0.3682(3) 0.0828(14) Uani 1 1 d . . . . .
C22 C 1.22478(18) 0.3135(4) 0.3546(5) 0.164(3) Uani 1 1 d . . . . .
H22A H 1.239157 0.291936 0.393035 0.246 Uiso 1 1 calc R U . . .
H22B H 1.237613 0.360088 0.346406 0.246 Uiso 1 1 calc R U . . .
H22C H 1.229299 0.283484 0.315635 0.246 Uiso 1 1 calc R U . . .
F3A F 0.7914(4) -0.0210(6) 0.7090(8) 0.145(4) Uani 0.376(8) 1 d D U P B 2
F4A F 0.7981(6) -0.1336(8) 0.7097(9) 0.137(4) Uani 0.376(8) 1 d D U P B 2
F5A F 0.8316(4) -0.0782(10) 0.7808(5) 0.135(4) Uani 0.376(8) 1 d D U P B 2
C5A C 0.8202(5) -0.0731(9) 0.7166(8) 0.097(3) Uani 0.376(8) 1 d D . P B 2
F1A F 0.9761(15) 0.4046(17) 0.4953(17) 0.095(8) Uani 0.134(13) 1 d D U P A 2
F2A F 1.0443(6) 0.3903(12) 0.5536(18) 0.125(6) Uani 0.27(3) 1 d 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 Ag2 3.0852(11) . y
Ag1 Ag2 3.0852(11) 12_755 y
Ag1 Ag3 3.1923(11) . y
Ag1 Ag3 3.1922(12) 12_755 y
Ag1 S1 2.4790(14) 12_755 y
Ag1 S1 2.4790(14) . y
Ag1 O2 2.482(4) . y
Ag2 Ag2 3.0521(16) 12_755 y
Ag2 Ag3 3.1404(14) 9_756 y
Ag2 Ag4 3.1438(12) . y
Ag2 S1 2.4680(11) 12_755 y
Ag2 S2 2.4719(12) . y
Ag2 O4 2.473(3) . y
Ag3 S1 2.5681(13) . y
Ag3 S2 2.5768(11) 9_756 y
Ag3 N1 2.279(3) . y
Ag4 S1 2.5853(11) 9_756 y
Ag4 S1 2.5853(11) 12_755 y
Ag4 N2 2.291(4) . y
S1 C11 1.886(3) . ?
S2 C9 1.885(5) . ?
F1 C14 1.333(10) . ?
F2 C14 1.328(7) . ?
F3 C5 1.323(10) . ?
F4 C5 1.327(10) . ?
F5 C5 1.314(10) . ?
O1 C15 1.229(6) . ?
O2 C15 1.237(6) . ?
O3 C6 1.228(4) . ?
O4 C6 1.238(4) . ?
N1 C16 1.320(5) . ?
N1 C17 1.328(4) . ?
N2 C4 1.336(4) . ?
N2 C4 1.336(4) 4_556 ?
C1 H1 0.9300 . ?
C1 C3 1.363(6) . ?
C1 C3 1.363(6) 4_556 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.508(6) . ?
C3 C4 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.536(8) . ?
C6 C5A 1.522(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C9 1.507(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.512(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.517(5) . ?
C11 C12 1.502(5) . ?
C11 C13 1.520(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.529(8) . ?
C14 F1A 1.327(18) . ?
C14 F1A 1.327(18) 12_755 ?
C14 F2A 1.373(15) . ?
C14 F2A 1.373(15) 12_755 ?
C16 H16 0.9300 . ?
C16 C21 1.380(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(5) . ?
C18 C19 1.513(6) . ?
C18 C20 1.358(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.365(6) . ?
C21 C22 1.519(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
F3A C5A 1.301(15) . ?
F4A C5A 1.308(14) . ?
F5A C5A 1.317(16) . ?
F1A F1A 1.42(9) 12_755 ?
F1A F2A 1.33(6) 12_755 ?

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
Ag2 Ag1 Ag2 59.29(3) 12_755 . y
Ag2 Ag1 Ag3 95.50(2) 12_755 . y
Ag2 Ag1 Ag3 135.602(17) . . y
Ag2 Ag1 Ag3 95.50(3) . 12_755 y
Ag2 Ag1 Ag3 135.601(17) 12_755 12_755 y
Ag3 Ag1 Ag3 77.42(4) 12_755 . y
S1 Ag1 Ag2 51.26(2) 12_755 . y
S1 Ag1 Ag2 110.00(3) . . y
S1 Ag1 Ag2 110.00(3) 12_755 12_755 y
S1 Ag1 Ag2 51.26(2) . 12_755 y
S1 Ag1 Ag3 127.46(3) . 12_755 y
S1 Ag1 Ag3 127.46(3) 12_755 . y
S1 Ag1 Ag3 52.02(3) . . y
S1 Ag1 Ag3 52.01(3) 12_755 12_755 y
S1 Ag1 S1 156.10(4) . 12_755 y
S1 Ag1 O2 101.94(2) . . y
S1 Ag1 O2 101.94(2) 12_755 . y
O2 Ag1 Ag2 135.40(7) . . y
O2 Ag1 Ag2 135.41(7) . 12_755 y
O2 Ag1 Ag3 88.67(7) . . y
O2 Ag1 Ag3 88.67(7) . 12_755 y
Ag1 Ag2 Ag3 138.95(2) . 9_756 y
Ag1 Ag2 Ag4 97.32(2) . . y
Ag2 Ag2 Ag1 60.353(17) 12_755 . y
Ag2 Ag2 Ag3 98.614(9) 12_755 9_756 y
Ag2 Ag2 Ag4 137.40(2) 12_755 . y
Ag3 Ag2 Ag4 74.235(14) 9_756 . y
S1 Ag2 Ag1 51.58(3) 12_755 . y
S1 Ag2 Ag2 111.37(2) 12_755 12_755 y
S1 Ag2 Ag3 126.14(3) 12_755 9_756 y
S1 Ag2 Ag4 53.22(2) 12_755 . y
S1 Ag2 S2 156.77(3) 12_755 . y
S1 Ag2 O4 99.94(7) 12_755 . y
S2 Ag2 Ag1 111.48(4) . . y
S2 Ag2 Ag2 51.88(2) . 12_755 y
S2 Ag2 Ag3 53.05(3) . 9_756 y
S2 Ag2 Ag4 125.02(3) . . y
S2 Ag2 O4 103.20(7) . . y
O4 Ag2 Ag1 131.99(7) . . y
O4 Ag2 Ag2 133.87(7) . 12_755 y
O4 Ag2 Ag3 88.54(7) . 9_756 y
O4 Ag2 Ag4 88.48(8) . . y
Ag2 Ag3 Ag1 85.40(2) 9_756 . y
S1 Ag3 Ag1 49.54(3) . . y
S1 Ag3 Ag2 81.03(3) . 9_756 y
S1 Ag3 S2 111.28(4) . 9_756 y
S2 Ag3 Ag1 77.83(4) 9_756 . y
S2 Ag3 Ag2 50.05(2) 9_756 9_756 y
N1 Ag3 Ag1 136.97(8) . . y
N1 Ag3 Ag2 137.60(8) . 9_756 y
N1 Ag3 S1 124.25(8) . . y
N1 Ag3 S2 124.37(8) . 9_756 y
Ag2 Ag4 Ag2 85.19(4) 4_556 . y
S1 Ag4 Ag2 80.71(3) 9_756 . y
S1 Ag4 Ag2 49.87(3) 12_755 . y
S1 Ag4 Ag2 49.87(3) 9_756 4_556 y
S1 Ag4 Ag2 80.71(3) 12_755 4_556 y
S1 Ag4 S1 113.62(5) 12_755 9_756 y
N2 Ag4 Ag2 137.41(2) . . y
N2 Ag4 Ag2 137.41(2) . 4_556 y
N2 Ag4 S1 123.19(2) . 9_756 y
N2 Ag4 S1 123.19(2) . 12_755 y
Ag1 S1 Ag3 78.45(3) . . ?
Ag1 S1 Ag4 134.88(3) . 9_756 ?
Ag2 S1 Ag1 77.17(3) 12_755 . ?
Ag2 S1 Ag3 134.66(3) 12_755 . ?
Ag2 S1 Ag4 76.90(4) 12_755 9_756 ?
Ag3 S1 Ag4 94.76(4) . 9_756 ?
C11 S1 Ag1 108.08(11) . . ?
C11 S1 Ag2 109.13(11) . 12_755 ?
C11 S1 Ag3 114.56(11) . . ?
C11 S1 Ag4 115.06(11) . 9_756 ?
Ag2 S2 Ag2 76.25(5) 12_755 . ?
Ag2 S2 Ag3 136.88(4) 12_755 9_756 ?
Ag2 S2 Ag3 136.88(4) . 4_556 ?
Ag2 S2 Ag3 76.90(3) 12_755 4_556 ?
Ag2 S2 Ag3 76.90(3) . 9_756 ?
Ag3 S2 Ag3 101.57(5) 9_756 4_556 ?
C9 S2 Ag2 107.03(12) . . ?
C9 S2 Ag2 107.03(12) . 12_755 ?
C9 S2 Ag3 112.77(9) . 9_756 ?
C9 S2 Ag3 112.77(9) . 4_556 ?
C15 O2 Ag1 104.1(3) . . ?
C6 O4 Ag2 107.0(2) . . ?
C16 N1 Ag3 122.3(3) . . ?
C16 N1 C17 117.1(3) . . ?
C17 N1 Ag3 120.6(2) . . ?
C4 N2 Ag4 121.4(2) 4_556 . ?
C4 N2 Ag4 121.4(2) . . ?
C4 N2 C4 117.2(5) 4_556 . ?
C3 C1 H1 119.0 . . ?
C3 C1 H1 119.0 4_556 . ?
C3 C1 C3 121.9(6) . 4_556 ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C1 C3 C2 122.5(5) . . ?
C1 C3 C4 116.9(5) . . ?
C4 C3 C2 120.6(5) . . ?
N2 C4 C3 123.5(4) . . ?
N2 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
F3 C5 F4 105.4(9) . . ?
F3 C5 C6 113.7(7) . . ?
F4 C5 C6 112.0(7) . . ?
F5 C5 F3 106.5(8) . . ?
F5 C5 F4 105.9(9) . . ?
F5 C5 C6 112.6(7) . . ?
O3 C6 O4 129.8(4) . . ?
O3 C6 C5 115.1(5) . . ?
O3 C6 C5A 117.0(7) . . ?
O4 C6 C5 115.0(5) . . ?
O4 C6 C5A 112.8(7) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C7 C9 S2 108.0(3) 12_755 . ?
C7 C9 S2 108.0(3) . . ?
C7 C9 C7 112.4(5) 12_755 . ?
C7 C9 C8 110.4(3) . . ?
C7 C9 C8 110.4(3) 12_755 . ?
C8 C9 S2 107.5(3) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C10 C11 S1 107.7(2) . . ?
C10 C11 C13 110.9(3) . . ?
C12 C11 S1 109.2(2) . . ?
C12 C11 C10 110.7(3) . . ?
C12 C11 C13 110.7(3) . . ?
C13 C11 S1 107.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F1 C14 C15 115.3(7) . . ?
F1 C14 F2A 90.9(14) . 12_755 ?
F2 C14 F1 112.6(7) 12_755 . ?
F2 C14 F1 112.6(7) . . ?
F2 C14 F2 89.8(14) . 12_755 ?
F2 C14 C15 112.0(6) . . ?
F2 C14 C15 112.0(6) 12_755 . ?
F2 C14 F2A 31.2(10) 12_755 12_755 ?
F2 C14 F2A 120(2) . 12_755 ?
F1A C14 C15 114.4(16) . . ?
F1A C14 C15 114.3(16) 12_755 . ?
F1A C14 F1A 65(4) 12_755 . ?
F1A C14 F2A 120(2) . . ?
F1A C14 F2A 120(2) 12_755 12_755 ?
F1A C14 F2A 59(3) 12_755 . ?
F1A C14 F2A 59(3) . 12_755 ?
F2A C14 C15 105.0(11) 12_755 . ?
F2A C14 C15 105.0(11) . . ?
F2A C14 F2A 146(3) 12_755 . ?
O1 C15 O2 129.6(5) . . ?
O1 C15 C14 115.2(5) . . ?
O2 C15 C14 115.2(5) . . ?
N1 C16 H16 118.2 . . ?
N1 C16 C21 123.7(4) . . ?
C21 C16 H16 118.2 . . ?
N1 C17 H17 118.1 . . ?
N1 C17 C18 123.7(4) . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C19 121.4(4) . . ?
C20 C18 C17 117.4(4) . . ?
C20 C18 C19 121.2(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 119.6 . . ?
C18 C20 C21 120.7(4) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C22 119.9(5) . . ?
C20 C21 C16 117.4(4) . . ?
C20 C21 C22 122.7(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F3A C5A C6 112.1(11) . . ?
F3A C5A F4A 107.3(14) . . ?
F3A C5A F5A 109.5(14) . . ?
F4A C5A C6 115.2(13) . . ?
F4A C5A F5A 99.7(14) . . ?
F5A C5A C6 112.3(11) . . ?
C14 F1A F1A 58(2) . 12_755 ?
C14 F1A F2A 62(2) . 12_755 ?
F1A F2A C14 58.8(16) 12_755 . ?

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 C11 C10 162.5(3) . . . . ?
Ag1 S1 C11 C12 42.2(3) . . . . ?
Ag1 S1 C11 C13 -77.9(3) . . . . ?
Ag1 O2 C15 O1 0.000(2) . . . . ?
Ag1 O2 C15 C14 180.000(1) . . . . ?
Ag2 S1 C11 C10 80.2(3) 12_755 . . . ?
Ag2 S1 C11 C12 -40.1(3) 12_755 . . . ?
Ag2 S1 C11 C13 -160.2(2) 12_755 . . . ?
Ag2 S2 C9 C7 -78.9(3) 12_755 . . 12_755 ?
Ag2 S2 C9 C7 159.3(3) 12_755 . . . ?
Ag2 S2 C9 C7 78.9(3) . . . . ?
Ag2 S2 C9 C7 -159.3(3) . . . 12_755 ?
Ag2 S2 C9 C8 40.22(4) 12_755 . . . ?
Ag2 S2 C9 C8 -40.22(4) . . . . ?
Ag2 O4 C6 O3 -0.8(5) . . . . ?
Ag2 O4 C6 C5 175.4(5) . . . . ?
Ag2 O4 C6 C5A -172.8(7) . . . . ?
Ag3 S1 C11 C10 -112.3(3) . . . . ?
Ag3 S1 C11 C12 127.5(2) . . . . ?
Ag3 S1 C11 C13 7.4(3) . . . . ?
Ag3 S2 C9 C7 -118.1(3) 4_556 . . . ?
Ag3 S2 C9 C7 118.1(3) 9_756 . . 12_755 ?
Ag3 S2 C9 C7 -3.7(3) 9_756 . . . ?
Ag3 S2 C9 C7 3.7(3) 4_556 . . 12_755 ?
Ag3 S2 C9 C8 -122.83(6) 9_756 . . . ?
Ag3 S2 C9 C8 122.83(7) 4_556 . . . ?
Ag3 N1 C16 C21 -179.9(4) . . . . ?
Ag3 N1 C17 C18 -179.4(3) . . . . ?
Ag4 S1 C11 C10 -3.9(3) 9_756 . . . ?
Ag4 S1 C11 C12 -124.2(2) 9_756 . . . ?
Ag4 S1 C11 C13 115.7(3) 9_756 . . . ?
Ag4 N2 C4 C3 -179.2(3) . . . . ?
F1 C14 C15 O1 0.000(2) . . . . ?
F1 C14 C15 O2 180.000(2) . . . . ?
F2 C14 C15 O1 -130.4(8) . . . . ?
F2 C14 C15 O1 130.4(8) 12_755 . . . ?
F2 C14 C15 O2 49.6(8) . . . . ?
F2 C14 C15 O2 -49.6(8) 12_755 . . . ?
F3 C5 C6 O3 -143.7(8) . . . . ?
F3 C5 C6 O4 39.5(10) . . . . ?
F4 C5 C6 O3 -24.3(11) . . . . ?
F4 C5 C6 O4 158.9(8) . . . . ?
F5 C5 C6 O3 95.0(9) . . . . ?
F5 C5 C6 O4 -81.8(9) . . . . ?
O3 C6 C5A F3A -87.8(14) . . . . ?
O3 C6 C5A F4A 35.3(18) . . . . ?
O3 C6 C5A F5A 148.4(12) . . . . ?
O4 C6 C5A F3A 85.3(14) . . . . ?
O4 C6 C5A F4A -151.6(14) . . . . ?
O4 C6 C5A F5A -38.5(15) . . . . ?
N1 C16 C21 C20 -0.6(8) . . . . ?
N1 C16 C21 C22 179.4(6) . . . . ?
N1 C17 C18 C19 -179.0(5) . . . . ?
N1 C17 C18 C20 -0.7(7) . . . . ?
C1 C3 C4 N2 -1.5(6) . . . . ?
C2 C3 C4 N2 179.1(4) . . . . ?
C3 C1 C3 C2 -179.9(6) 4_556 . . . ?
C3 C1 C3 C4 0.7(3) 4_556 . . . ?
C4 N2 C4 C3 0.8(3) 4_556 . . . ?
C15 C14 F1A F1A -106.6(18) . . . 12_755 ?
C15 C14 F1A F2A 93(2) . . . 12_755 ?
C15 C14 F2A F1A 110(2) . . . 12_755 ?
C16 N1 C17 C18 0.2(6) . . . . ?
C17 N1 C16 C21 0.5(6) . . . . ?
C17 C18 C20 C21 0.6(7) . . . . ?
C18 C20 C21 C16 0.0(8) . . . . ?
C18 C20 C21 C22 -180.0(6) . . . . ?
C19 C18 C20 C21 178.9(5) . . . . ?
F1A C14 C15 O1 36(2) . . . . ?
F1A C14 C15 O1 -36(2) 12_755 . . . ?
F1A C14 C15 O2 -144(2) . . . . ?
F1A C14 C15 O2 144(2) 12_755 . . . ?
F1A C14 F1A F2A -160.0(13) 12_755 . . 12_755 ?
F1A C14 F2A F1A -21.0(16) . . . 12_755 ?
F2A C14 C15 O1 -98.3(16) . . . . ?
F2A C14 C15 O1 98.3(16) 12_755 . . . ?
F2A C14 C15 O2 81.7(16) . . . . ?
F2A C14 C15 O2 -81.7(16) 12_755 . . . ?
F2A C14 F1A F1A 160.0(13) 12_755 . . 12_755 ?
F2A C14 F1A F1A 19.9(15) . . . 12_755 ?
F2A C14 F1A F2A -140(3) . . . 12_755 ?
F2A C14 F2A F1A -100(5) 12_755 . . 12_755 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_r-3
_database_code_depnum_ccdc_archive 'CCDC 2108269'
loop_
_audit_author_name
_audit_author_address
'Hua-Tian Shi'
;Anhui University of Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H96 Ag12 F18 N6 O12 S6'
_chemical_formula_sum            'C72 H96 Ag12 F18 N6 O12 S6'
_chemical_formula_weight         3066.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'

_cell_length_a                   27.392(4)
_cell_length_b                   27.392(4)
_cell_length_c                   11.302(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7344(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6150
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4766
_cell_measurement_theta_min      2.4892
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_T_max  0629
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15509
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.489
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3091
_reflns_number_total             3755
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+14.9180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0725
_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. Restrained distances
 Ag1-O2 \\sim Ag1-O2A
 with sigma of 0.02
 F3-C10 \\sim F3A-C10A
 with sigma of 0.04
 F1-C11 \\sim F1A-C11A
 with sigma of 0.02
 F2-C11 \\sim F2A-C11A
 with sigma of 0.02
 F3-C11 \\sim F3A-C11A
 with sigma of 0.02
 F2-C10 \\sim F2A-C10A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O1-C10 \\sim O1A-C10A
 with sigma of 0.02
 O2-C11 \\sim O2A-C11A
 with sigma of 0.04
 O2-C10 \\sim O2A-C10A
 with sigma of 0.02
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 O1-C11 \\sim O1A-C11A
 with sigma of 0.04
 Ag1-C10 \\sim Ag1-C10A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F1-C10 \\sim F1A-C10A
 with sigma of 0.04
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
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
Uanis(O1A) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O2, F1, C11, F2, F3, C10, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2A, F1A, C11A, F2A, F3A, C10A, O1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(C10A)=Sof(C11A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(O1)=Sof(O2)=Sof(C10)=Sof(C11)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C7(H7)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
7.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.07191(2) 0.04366(2) -0.14759(2) 0.04594(10) Uani 1 1 d D U . . .
Ag2 Ag 0.13404(2) 0.16307(2) 0.00380(3) 0.05942(11) Uani 1 1 d . U . . .
S1 S 0.07210(3) -0.04685(3) -0.12722(7) 0.03899(17) Uani 1 1 d . U . . .
F1 F 0.2376(6) 0.1730(6) -0.4065(16) 0.109(3) Uani 0.389(12) 1 d D U P A 1
F2 F 0.2423(6) 0.0982(6) -0.4164(13) 0.109(3) Uani 0.389(12) 1 d D U P A 1
F3 F 0.2907(5) 0.1643(7) -0.2902(13) 0.121(4) Uani 0.389(12) 1 d D U P A 1
O1 O 0.1375(4) 0.2169(6) 0.1912(11) 0.064(3) Uani 0.389(12) 1 d D U P A 1
O2 O 0.1577(4) 0.1078(4) -0.2426(12) 0.071(2) Uani 0.389(12) 1 d D U P A 1
N1 N 0.22760(12) 0.22992(12) -0.0148(3) 0.0533(7) Uani 1 1 d . U . . .
C1 C 0.26271(17) 0.20980(18) -0.0177(4) 0.0683(10) Uani 1 1 d . U . . .
H1 H 0.247671 0.170957 -0.020971 0.082 Uiso 1 1 calc R U . . .
C2 C 0.3197(2) 0.2434(2) -0.0162(5) 0.0895(14) Uani 1 1 d . U . . .
H2 H 0.343113 0.227952 -0.018667 0.107 Uiso 1 1 calc R U . . .
C3 C 0.34189(18) 0.3007(2) -0.0110(5) 0.0858(13) Uani 1 1 d . U . . .
H3 H 0.380790 0.324260 -0.008950 0.103 Uiso 1 1 calc R U . . .
C4 C 0.30746(17) 0.32336(17) -0.0089(4) 0.0655(10) Uani 1 1 d . U . . .
C5 C 0.24936(15) 0.28628(15) -0.0112(3) 0.0537(8) Uani 1 1 d . U . . .
C6 C 0.20839(18) 0.30692(18) -0.0094(5) 0.0791(13) Uani 1 1 d . U . . .
H6A H 0.208983 0.322523 0.066985 0.119 Uiso 1 1 calc R U . . .
H6B H 0.171216 0.276103 -0.025219 0.119 Uiso 1 1 calc R U . . .
H6C H 0.218524 0.335435 -0.068840 0.119 Uiso 1 1 calc R U . . .
C7 C 0.09623(18) -0.05755(18) -0.2745(3) 0.0601(9) Uani 1 1 d . U . . .
H7 H 0.136337 -0.029145 -0.279268 0.072 Uiso 1 1 calc R U . . .
C8 C 0.0938(3) -0.1121(2) -0.2795(5) 0.1031(18) Uani 1 1 d . U . . .
H8A H 0.103578 -0.117985 -0.357731 0.155 Uiso 1 1 calc R U . . .
H8B H 0.056355 -0.141562 -0.260701 0.155 Uiso 1 1 calc R U . . .
H8C H 0.119940 -0.112530 -0.223509 0.155 Uiso 1 1 calc R U . . .
C9 C 0.0689(2) -0.0449(2) -0.3739(3) 0.0746(12) Uani 1 1 d . U . . .
H9A H 0.028793 -0.069266 -0.369400 0.112 Uiso 1 1 calc R U . . .
H9B H 0.082462 -0.050959 -0.447647 0.112 Uiso 1 1 calc R U . . .
H9C H 0.077758 -0.006351 -0.368985 0.112 Uiso 1 1 calc R U . . .
C10 C 0.1983(6) 0.1032(8) -0.2460(16) 0.063(2) Uani 0.389(12) 1 d D U P A 1
C11 C 0.2411(6) 0.1351(7) -0.3401(14) 0.079(2) Uani 0.389(12) 1 d D U P A 1
C12 C 0.3308(2) 0.38658(19) -0.0058(5) 0.1002(17) Uani 1 1 d . U . . .
H12A H 0.370845 0.405471 0.005666 0.150 Uiso 1 1 calc R U . . .
H12B H 0.313678 0.395730 0.058166 0.150 Uiso 1 1 calc R U . . .
H12C H 0.322526 0.398549 -0.079234 0.150 Uiso 1 1 calc R U . . .
F1A F 0.2193(4) 0.1643(5) -0.4256(9) 0.110(2) Uani 0.611(12) 1 d D U P A 2
F2A F 0.2604(4) 0.1177(4) -0.4158(8) 0.1020(19) Uani 0.611(12) 1 d D U P A 2
F3A F 0.2845(3) 0.1861(3) -0.3001(7) 0.099(2) Uani 0.611(12) 1 d D U P A 2
O1A O 0.1176(5) 0.2089(5) 0.1643(9) 0.099(3) Uani 0.611(12) 1 d D U P A 2
O2A O 0.1467(2) 0.0893(3) -0.2959(7) 0.0703(16) Uani 0.611(12) 1 d D U P A 2
C10A C 0.1953(4) 0.1044(5) -0.2605(9) 0.0565(15) Uani 0.611(12) 1 d D U P A 2
C11A C 0.2410(4) 0.1430(4) -0.3481(8) 0.0668(14) Uani 0.611(12) 1 d 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 2.9772(6) 2 ?
Ag1 Ag1 2.9771(6) 3 ?
Ag1 Ag2 3.1684(5) 11 ?
Ag1 Ag2 3.3100(5) . ?
Ag1 S1 2.4884(8) 2 ?
Ag1 S1 2.4925(8) . ?
Ag1 O2 2.373(8) . ?
Ag1 O2A 2.451(5) . ?
Ag2 S1 2.5438(9) 2 ?
Ag2 S1 2.7012(9) 12 ?
Ag2 O1 2.555(11) . ?
Ag2 N1 2.296(3) . ?
Ag2 O1A 2.372(9) . ?
S1 C7 1.867(4) . ?
F1 C11 1.322(13) . ?
F2 C11 1.342(13) . ?
F3 C11 1.310(13) . ?
O1 C10 1.18(2) 12 ?
O2 C10 1.183(13) . ?
N1 C1 1.327(5) . ?
N1 C5 1.349(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.359(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(7) . ?
C4 C5 1.396(5) . ?
C4 C12 1.517(6) . ?
C5 C6 1.488(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.463(6) . ?
C7 C9 1.484(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.497(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
F1A C11A 1.346(9) . ?
F2A C11A 1.311(9) . ?
F3A C11A 1.304(8) . ?
O1A C10A 1.260(15) 12 ?
O2A C10A 1.245(9) . ?
C10A C11A 1.530(9) . ?

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 2 ?
Ag1 Ag1 Ag2 142.740(10) 3 . ?
Ag1 Ag1 Ag2 146.252(10) 2 11 ?
Ag1 Ag1 Ag2 103.358(11) 3 11 ?
Ag1 Ag1 Ag2 97.183(11) 2 . ?
Ag2 Ag1 Ag2 79.134(9) 11 . ?
S1 Ag1 Ag1 112.945(19) . 2 ?
S1 Ag1 Ag1 53.357(19) 2 2 ?
S1 Ag1 Ag1 113.067(19) 2 3 ?
S1 Ag1 Ag1 53.234(19) . 3 ?
S1 Ag1 Ag2 49.598(19) 2 . ?
S1 Ag1 Ag2 55.460(19) . 11 ?
S1 Ag1 Ag2 132.80(2) . . ?
S1 Ag1 Ag2 128.23(2) 2 11 ?
S1 Ag1 S1 162.62(3) 2 . ?
O2 Ag1 Ag1 146.3(3) . 3 ?
O2 Ag1 Ag1 133.9(3) . 2 ?
O2 Ag1 Ag2 70.9(3) . . ?
O2 Ag1 Ag2 77.0(3) . 11 ?
O2 Ag1 S1 106.6(2) . . ?
O2 Ag1 S1 90.5(2) . 2 ?
O2A Ag1 Ag1 129.11(14) . 2 ?
O2A Ag1 Ag1 129.3(2) . 3 ?
O2A Ag1 Ag2 87.9(2) . . ?
O2A Ag1 Ag2 84.52(15) . 11 ?
O2A Ag1 S1 98.84(18) . . ?
O2A Ag1 S1 98.45(18) . 2 ?
Ag1 Ag2 Ag1 70.766(17) 12 . ?
S1 Ag2 Ag1 65.76(2) 12 . ?
S1 Ag2 Ag1 48.153(18) 2 . ?
S1 Ag2 Ag1 49.473(17) 12 12 ?
S1 Ag2 Ag1 69.68(2) 2 12 ?
S1 Ag2 S1 100.84(3) 2 12 ?
S1 Ag2 O1 120.8(3) 2 . ?
O1 Ag2 Ag1 148.3(3) . . ?
O1 Ag2 Ag1 77.6(3) . 12 ?
O1 Ag2 S1 92.8(4) . 12 ?
N1 Ag2 Ag1 153.11(8) . 12 ?
N1 Ag2 Ag1 123.92(8) . . ?
N1 Ag2 S1 137.21(8) . 2 ?
N1 Ag2 S1 112.21(8) . 12 ?
N1 Ag2 O1 84.9(3) . . ?
N1 Ag2 O1A 94.6(3) . . ?
O1A Ag2 Ag1 141.1(3) . . ?
O1A Ag2 S1 108.4(3) . 2 ?
Ag1 S1 Ag1 73.41(2) 3 . ?
Ag1 S1 Ag2 82.25(2) 3 3 ?
Ag1 S1 Ag2 139.20(3) . 3 ?
Ag1 S1 Ag2 136.62(3) 3 11 ?
Ag1 S1 Ag2 75.07(2) . 11 ?
Ag2 S1 Ag2 103.78(3) 3 11 ?
C7 S1 Ag1 104.52(12) . . ?
C7 S1 Ag1 107.65(13) . 3 ?
C7 S1 Ag2 113.94(13) . 3 ?
C7 S1 Ag2 108.56(14) . 11 ?
C10 O1 Ag2 116.2(10) 12 . ?
C10 O2 Ag1 124.8(10) . . ?
C1 N1 Ag2 115.0(3) . . ?
C1 N1 C5 118.6(3) . . ?
C5 N1 Ag2 126.0(2) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(4) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 117.7(4) . . ?
C3 C4 C12 121.9(4) . . ?
C5 C4 C12 120.5(4) . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C6 116.7(3) . . ?
C4 C5 C6 121.7(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S1 C7 H7 105.6 . . ?
C8 C7 S1 110.9(3) . . ?
C8 C7 H7 105.6 . . ?
C8 C7 C9 116.0(4) . . ?
C9 C7 S1 112.3(3) . . ?
C9 C7 H7 105.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 O2 136.8(15) 11 . ?
O1 C10 C11 105.5(12) 11 . ?
O2 C10 C11 117.6(14) . . ?
F1 C11 F2 105.4(14) . . ?
F1 C11 C10 121.3(13) . . ?
F2 C11 C10 108.9(12) . . ?
F3 C11 F1 102.9(12) . . ?
F3 C11 F2 109.2(13) . . ?
F3 C11 C10 108.7(12) . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10A O1A Ag2 137.8(8) 12 . ?
C10A O2A Ag1 115.6(5) . . ?
O1A C10A C11A 120.0(8) 11 . ?
O2A C10A O1A 127.0(9) . 11 ?
O2A C10A C11A 113.0(8) . . ?
F1A C11A C10A 109.5(8) . . ?
F2A C11A F1A 103.5(8) . . ?
F2A C11A C10A 114.9(7) . . ?
F3A C11A F1A 106.2(7) . . ?
F3A C11A F2A 107.0(7) . . ?
F3A C11A C10A 114.7(8) . . ?

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 C7 C8 -98.2(4) 3 . . . ?
Ag1 S1 C7 C8 -175.1(4) . . . . ?
Ag1 S1 C7 C9 33.3(3) 3 . . . ?
Ag1 S1 C7 C9 -43.6(3) . . . . ?
Ag1 O2 C10 O1 -21(3) . . . 11 ?
Ag1 O2 C10 C11 160.2(12) . . . . ?
Ag1 O2A C10A O1A 11.9(14) . . . 11 ?
Ag1 O2A C10A C11A -168.2(6) . . . . ?
Ag2 S1 C7 C8 -9.0(4) 3 . . . ?
Ag2 S1 C7 C8 106.1(4) 11 . . . ?
Ag2 S1 C7 C9 122.5(3) 3 . . . ?
Ag2 S1 C7 C9 -122.4(3) 11 . . . ?
Ag2 N1 C1 C2 -173.1(4) . . . . ?
Ag2 N1 C5 C4 172.0(3) . . . . ?
Ag2 N1 C5 C6 -7.8(5) . . . . ?
O1 C10 C11 F1 -169.8(17) 11 . . . ?
O1 C10 C11 F2 67.8(19) 11 . . . ?
O1 C10 C11 F3 -51.0(18) 11 . . . ?
O2 C10 C11 F1 9(2) . . . . ?
O2 C10 C11 F2 -113.3(18) . . . . ?
O2 C10 C11 F3 127.9(18) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
C1 N1 C5 C4 -0.9(6) . . . . ?
C1 N1 C5 C6 179.3(4) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C2 C3 C4 C12 -178.7(5) . . . . ?
C3 C4 C5 N1 0.4(6) . . . . ?
C3 C4 C5 C6 -179.9(4) . . . . ?
C5 N1 C1 C2 0.6(7) . . . . ?
C12 C4 C5 N1 179.5(4) . . . . ?
C12 C4 C5 C6 -0.7(7) . . . . ?
O1A C10A C11A F1A -162.4(10) 11 . . . ?
O1A C10A C11A F2A 81.6(13) 11 . . . ?
O1A C10A C11A F3A -43.1(13) 11 . . . ?
O2A C10A C11A F1A 17.7(12) . . . . ?
O2A C10A C11A F2A -98.3(11) . . . . ?
O2A C10A C11A F3A 136.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_r
_database_code_depnum_ccdc_archive 'CCDC 2108273'
loop_
_audit_author_name
_audit_author_address
'Hua-Tian Shi'
;Anhui University of Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H84 Ag12 F18 N6 O12 S6'
_chemical_formula_sum            'C66 H84 Ag12 F18 N6 O12 S6'
_chemical_formula_weight         2982.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

_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           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'

_cell_length_a                   21.113(10)
_cell_length_b                   21.113(10)
_cell_length_c                   18.108(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6990(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    2.685
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.7975.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11426
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.988
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_min         2.496
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1926
_reflns_number_total             2731
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     573
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.066
_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)+(0.0486P)²+39.6598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Restrained distances
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C5-C6 \\sim C5-C6A
 with sigma of 0.02
 C5-C7 \\sim C5-C7A
 with sigma of 0.04
 F1-C11 \\sim F1A-C11
 with sigma of 0.02
 F3-C11 \\sim F3A-C11
 with sigma of 0.02
 F2-C11 \\sim F2A-C11
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
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
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
 Sof(F3A)=Sof(F1A)=Sof(F2A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C6A(H6AA,H6AB)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C7A(H7AA,H7AB,H7AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.05553(3) 0.92622(3) 0.15903(3) 0.0718(2) Uani 1 1 d . U . . .
Ag2 Ag -0.00630(3) 0.85771(3) 0.00464(3) 0.0642(2) Uani 1 1 d . U . . .
S1 S 0.13060(9) 1.05278(8) 0.11451(9) 0.0550(4) Uani 1 1 d . U . . .
F1 F -0.1418(7) 0.6064(6) -0.1014(8) 0.129(3) Uani 0.686(16) 1 d D U P A 1
F2 F -0.2149(7) 0.5860(4) -0.0111(5) 0.125(4) Uani 0.686(16) 1 d D U P A 1
F3 F -0.2327(6) 0.6143(7) -0.1179(6) 0.117(3) Uani 0.686(16) 1 d D U P A 1
O1 O -0.0814(3) 0.7283(3) -0.0098(3) 0.0941(16) Uani 1 1 d . U . . .
O2 O -0.1677(3) 0.7462(3) -0.0596(3) 0.0964(16) Uani 1 1 d . U . . .
N1 N 0.0591(3) 0.8505(4) 0.2453(3) 0.0788(15) Uani 1 1 d . U . . .
C1 C 0.0417(5) 0.7828(5) 0.2242(5) 0.097(2) Uani 1 1 d . U . . .
H1 H 0.031900 0.770379 0.174564 0.116 Uiso 1 1 calc R U . . .
C2 C 0.0376(6) 0.7308(6) 0.2730(6) 0.118(3) Uani 1 1 d . U . . .
H2 H 0.023891 0.683648 0.257672 0.142 Uiso 1 1 calc R U . . .
C3 C 0.0541(6) 0.7513(7) 0.3424(7) 0.125(3) Uani 1 1 d . U . . .
H3 H 0.052411 0.717407 0.376312 0.151 Uiso 1 1 calc R U . . .
C4 C 0.0734(6) 0.8192(6) 0.3669(6) 0.118(3) Uani 1 1 d . U . . .
H4 H 0.085556 0.832205 0.416115 0.142 Uiso 1 1 calc R U . . .
C5 C 0.0742(5) 0.8684(5) 0.3161(5) 0.0923(19) Uani 1 1 d D U . . .
C6 C 0.0937(8) 0.9459(6) 0.3373(6) 0.114(3) Uani 0.855(13) 1 d D U P B 1
H6A H 0.142245 0.978709 0.318241 0.136 Uiso 0.855(13) 1 calc R U P B 1
H6B H 0.060234 0.956985 0.311306 0.136 Uiso 0.855(13) 1 calc R U P B 1
C7 C 0.0931(8) 0.9641(8) 0.4138(7) 0.141(4) Uani 0.855(13) 1 d D U P B 1
H7A H 0.110034 1.015393 0.418211 0.212 Uiso 0.855(13) 1 calc R U P B 1
H7B H 0.124714 0.952338 0.441423 0.212 Uiso 0.855(13) 1 calc R U P B 1
H7C H 0.044219 0.936570 0.432794 0.212 Uiso 0.855(13) 1 calc R U P B 1
C8 C 0.2220(4) 1.0938(4) 0.1556(4) 0.0791(19) Uani 1 1 d . U . . .
H8A H 0.255497 1.135455 0.125972 0.095 Uiso 1 1 calc R U . . .
H8B H 0.220412 1.111650 0.204527 0.095 Uiso 1 1 calc R U . . .
C9 C 0.2504(5) 1.0438(5) 0.1616(6) 0.110(3) Uani 1 1 d . U . . .
H9A H 0.215242 0.999920 0.186341 0.165 Uiso 1 1 calc R U . . .
H9B H 0.295175 1.066626 0.189307 0.165 Uiso 1 1 calc R U . . .
H9C H 0.259567 1.031777 0.113100 0.165 Uiso 1 1 calc R U . . .
C10 C -0.1381(5) 0.7112(4) -0.0431(5) 0.0796(17) Uani 1 1 d . U . . .
C11 C -0.1796(5) 0.6297(5) -0.0650(5) 0.0934(19) Uani 1 1 d D U . . .
C6A C 0.050(3) 0.921(2) 0.349(4) 0.106(4) Uani 0.145(13) 1 d D U P B 2
H6AA H -0.001562 0.900518 0.338969 0.128 Uiso 0.145(13) 1 calc R U P B 2
H6AB H 0.056209 0.921881 0.402124 0.128 Uiso 0.145(13) 1 calc R U P B 2
C7A C 0.089(4) 0.994(2) 0.321(4) 0.115(7) Uani 0.145(13) 1 d D U P B 2
H7AA H 0.113226 1.027038 0.361505 0.173 Uiso 0.145(13) 1 calc R U P B 2
H7AB H 0.055293 1.005661 0.298299 0.173 Uiso 0.145(13) 1 calc R U P B 2
H7AC H 0.124693 0.998089 0.285835 0.173 Uiso 0.145(13) 1 calc R U P B 2
F3A F -0.1380(14) 0.6325(14) -0.1265(12) 0.111(5) Uani 0.314(16) 1 d D U P A 2
F1A F -0.1636(17) 0.5899(10) -0.0184(12) 0.120(5) Uani 0.314(16) 1 d D U P A 2
F2A F -0.2452(11) 0.6068(17) -0.0847(15) 0.118(5) Uani 0.314(16) 1 d 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 Ag2 3.1184(15) . ?
Ag1 Ag2 3.3583(15) 12_665 ?
Ag1 S1 2.577(2) 3_465 ?
Ag1 S1 2.463(2) . ?
Ag1 N1 2.263(6) . ?
Ag2 Ag2 2.9447(15) 11_455 ?
Ag2 Ag2 2.9447(15) 12_665 ?
Ag2 S1 2.5831(18) 3_465 ?
Ag2 S1 2.5229(19) 11_455 ?
Ag2 O1 2.390(6) . ?
Ag2 O2 2.476(6) 12_665 ?
S1 C8 1.832(7) . ?
F1 C11 1.305(14) . ?
F2 C11 1.294(12) . ?
F3 C11 1.385(13) . ?
O1 C10 1.223(10) . ?
O2 C10 1.218(10) . ?
N1 C1 1.342(10) . ?
N1 C5 1.330(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.319(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(12) . ?
C5 C6 1.522(14) . ?
C5 C6A 1.54(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.439(16) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.456(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.543(12) . ?
C11 F3A 1.400(19) . ?
C11 F1A 1.346(17) . ?
C11 F2A 1.270(19) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C7A 1.43(3) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 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
Ag2 Ag1 Ag2 53.93(3) . 12_665 ?
S1 Ag1 Ag2 97.16(5) 3_465 12_665 ?
S1 Ag1 Ag2 95.90(5) . . ?
S1 Ag1 Ag2 48.42(4) . 12_665 ?
S1 Ag1 Ag2 52.91(4) 3_465 . ?
S1 Ag1 S1 111.31(7) . 3_465 ?
N1 Ag1 Ag2 116.44(18) . . ?
N1 Ag1 Ag2 136.08(17) . 12_665 ?
N1 Ag1 S1 107.57(16) . 3_465 ?
N1 Ag1 S1 139.59(17) . . ?
Ag1 Ag2 Ag1 148.16(3) . 11_455 ?
Ag2 Ag2 Ag1 58.87(2) 11_455 11_455 ?
Ag2 Ag2 Ag1 97.91(2) 12_665 11_455 ?
Ag2 Ag2 Ag1 102.80(2) 11_455 . ?
Ag2 Ag2 Ag1 67.20(3) 12_665 . ?
Ag2 Ag2 Ag2 119.676(4) 12_665 11_455 ?
S1 Ag2 Ag1 122.48(5) 11_455 . ?
S1 Ag2 Ag1 46.91(5) 11_455 11_455 ?
S1 Ag2 Ag1 52.72(5) 3_465 . ?
S1 Ag2 Ag1 112.32(5) 3_465 11_455 ?
S1 Ag2 Ag2 55.74(4) 11_455 12_665 ?
S1 Ag2 Ag2 99.04(4) 11_455 11_455 ?
S1 Ag2 Ag2 53.83(4) 3_465 11_455 ?
S1 Ag2 Ag2 108.11(4) 3_465 12_665 ?
S1 Ag2 S1 139.65(7) 11_455 3_465 ?
O1 Ag2 Ag1 86.02(15) . 11_455 ?
O1 Ag2 Ag1 120.87(15) . . ?
O1 Ag2 Ag2 151.44(15) . 12_665 ?
O1 Ag2 Ag2 86.62(15) . 11_455 ?
O1 Ag2 S1 96.22(15) . 3_465 ?
O1 Ag2 S1 112.91(15) . 11_455 ?
O1 Ag2 O2 86.6(2) . 12_665 ?
O2 Ag2 Ag1 63.11(15) 12_665 . ?
O2 Ag2 Ag1 141.69(14) 12_665 11_455 ?
O2 Ag2 Ag2 72.77(15) 12_665 12_665 ?
O2 Ag2 Ag2 157.58(14) 12_665 11_455 ?
O2 Ag2 S1 105.83(15) 12_665 3_465 ?
O2 Ag2 S1 103.29(15) 12_665 11_455 ?
Ag1 S1 Ag1 109.21(7) . 2_675 ?
Ag1 S1 Ag2 84.68(6) . 12_665 ?
Ag1 S1 Ag2 141.33(7) . 2_675 ?
Ag1 S1 Ag2 74.37(5) 2_675 2_675 ?
Ag2 S1 Ag1 136.70(7) 12_665 2_675 ?
Ag2 S1 Ag2 70.43(5) 12_665 2_675 ?
C8 S1 Ag1 109.5(2) . . ?
C8 S1 Ag1 106.7(3) . 2_675 ?
C8 S1 Ag2 105.8(2) . 2_675 ?
C8 S1 Ag2 106.5(3) . 12_665 ?
C10 O1 Ag2 112.5(5) . . ?
C10 O2 Ag2 126.2(5) . 11_455 ?
C1 N1 Ag1 117.9(5) . . ?
C5 N1 Ag1 123.5(6) . . ?
C5 N1 C1 118.5(7) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(10) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 121.6 . . ?
C3 C2 C1 116.7(11) . . ?
C3 C2 H2 121.6 . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.3(10) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.6(10) . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 121.1(10) . . ?
N1 C5 C6 116.5(8) . . ?
N1 C5 C6A 117(3) . . ?
C4 C5 C6 122.3(10) . . ?
C4 C5 C6A 113(2) . . ?
C5 C6 H6A 107.4 . . ?
C5 C6 H6B 107.4 . . ?
H6A C6 H6B 106.9 . . ?
C7 C6 C5 119.7(11) . . ?
C7 C6 H6A 107.4 . . ?
C7 C6 H6B 107.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S1 C8 H8A 108.8 . . ?
S1 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 S1 114.0(6) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C11 112.4(8) . . ?
O2 C10 O1 131.7(8) . . ?
O2 C10 C11 115.9(8) . . ?
F1 C11 F3 98.0(10) . . ?
F1 C11 C10 115.9(9) . . ?
F2 C11 F1 110.9(10) . . ?
F2 C11 F3 104.1(9) . . ?
F2 C11 C10 113.8(8) . . ?
F3 C11 C10 112.3(9) . . ?
F3A C11 C10 99.4(12) . . ?
F1A C11 C10 110.8(11) . . ?
F1A C11 F3A 100.2(15) . . ?
F2A C11 C10 113.5(17) . . ?
F2A C11 F3A 109.6(18) . . ?
F2A C11 F1A 120.3(17) . . ?
C5 C6A H6AA 108.5 . . ?
C5 C6A H6AB 108.5 . . ?
H6AA C6A H6AB 107.5 . . ?
C7A C6A C5 115(3) . . ?
C7A C6A H6AA 108.5 . . ?
C7A C6A H6AB 108.5 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 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 C8 C9 156.8(6) 2_675 . . . ?
Ag1 S1 C8 C9 38.8(7) . . . . ?
Ag1 N1 C1 C2 -175.8(8) . . . . ?
Ag1 N1 C5 C4 177.9(7) . . . . ?
Ag1 N1 C5 C6 -3.2(12) . . . . ?
Ag1 N1 C5 C6A 32(2) . . . . ?
Ag2 S1 C8 C9 -125.1(7) 2_675 . . . ?
Ag2 S1 C8 C9 -51.4(7) 12_665 . . . ?
Ag2 O1 C10 O2 -12.9(12) . . . . ?
Ag2 O1 C10 C11 169.4(5) . . . . ?
Ag2 O2 C10 O1 -17.3(14) 11_455 . . . ?
Ag2 O2 C10 C11 160.3(5) 11_455 . . . ?
O1 C10 C11 F1 -53.0(13) . . . . ?
O1 C10 C11 F2 77.4(12) . . . . ?
O1 C10 C11 F3 -164.6(9) . . . . ?
O1 C10 C11 F3A -78.3(15) . . . . ?
O1 C10 C11 F1A 26.5(18) . . . . ?
O1 C10 C11 F2A 165.4(16) . . . . ?
O2 C10 C11 F1 128.9(12) . . . . ?
O2 C10 C11 F2 -100.6(12) . . . . ?
O2 C10 C11 F3 17.4(12) . . . . ?
O2 C10 C11 F3A 103.6(15) . . . . ?
O2 C10 C11 F1A -151.6(16) . . . . ?
O2 C10 C11 F2A -12.7(18) . . . . ?
N1 C1 C2 C3 -2.1(16) . . . . ?
N1 C5 C6 C7 164.8(11) . . . . ?
N1 C5 C6A C7A -69(6) . . . . ?
C1 N1 C5 C4 1.2(13) . . . . ?
C1 N1 C5 C6 -180.0(9) . . . . ?
C1 N1 C5 C6A -145(2) . . . . ?
C1 C2 C3 C4 0.9(19) . . . . ?
C2 C3 C4 C5 1.2(19) . . . . ?
C3 C4 C5 N1 -2.3(15) . . . . ?
C3 C4 C5 C6 178.9(11) . . . . ?
C3 C4 C5 C6A 145(3) . . . . ?
C4 C5 C6 C7 -16.3(18) . . . . ?
C4 C5 C6A C7A 143(5) . . . . ?
C5 N1 C1 C2 1.1(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_r-3m
_database_code_depnum_ccdc_archive 'CCDC 2108268'
loop_
_audit_author_name
_audit_author_address
'Hua-Tian Shi'
;Anhui University of Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H148 Ag12 F18 N6 O18 S6'
_chemical_formula_sum            'C54 H148 Ag12 F18 N6 O18 S6'
_chemical_formula_weight         2998.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'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+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'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+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-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+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-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+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   16.8860(10)
_cell_length_b                   16.8860(10)
_cell_length_c                   28.799(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7111.4(12)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5220
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.567
_cell_measurement_theta_min      2.413
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.8368.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12382
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1341
_reflns_number_total             1555
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1555
_refine_ls_number_restraints     469
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.084
_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)+(0.0592P)²+72.3842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1321
_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. Restrained distances
 Ag1-O1 \\sim Ag1-O1A
 with sigma of 0.02
 O1-C7 \\sim O1A-C7A
 with sigma of 0.02
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 N1-C5 \\sim N1A-C5A
 with sigma of 0.02
 N1-C7 \\sim N1A-C7A
 with sigma of 0.02
 N1-C8 \\sim N1A-C8A
 with sigma of 0.04
 N1-C9 \\sim N1A-C9A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C5-C9 \\sim C5A-C9A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 Ag1-C7 \\sim Ag1-C7A
 with sigma of 0.04
 O1-N1 \\sim O1A-N1A
 with sigma of 0.04
 O1-C8 \\sim O1A-C8A
 with sigma of 0.04
 O2-C2 \\sim O2A-C2
 with sigma of 0.02
 F1-C1 \\sim F1A-C1
 with sigma of 0.02
 Ag2-O2 \\sim Ag2-O2A
 with sigma of 0.02
 F2-C1 \\sim F2A-C1
 with sigma of 0.02
3. Restrained planarity
 O1, N1, C5, C7, C8, C9, O1A, N1A, C5A, C7A, C8A, C9A
 with sigma of 0.001
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. 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
Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 O1, C8, C7, N1, C5, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5A, N1A, C7A, C9A, C8A, O1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1, F2, O2, C1, C2, F1A, F2A, O2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(F1A)=Sof(O2A)=1-FVAR(1)
 Sof(F2A)=0.5*(1-FVAR(2))
 Sof(F2)=0.5*FVAR(2)
 Sof(F1)=Sof(O2)=FVAR(1)
 Fixed Sof: O1(0.33333) N1(0.33333) C5(0.33333) H5A(0.66667) H5B(0.66667)
 H5C(0.66667) C7(0.33333) C8(0.33333) H8A(0.66667) H8B(0.66667) H8C(0.66667)
 C9(0.33333) H9A(0.66667) H9B(0.66667) H9C(0.66667) O1A(0.16667) N1A(0.16667)
 C5A(0.16667) H5AA(0.33333) H5AB(0.33333) H5AC(0.33333) C7A(0.16667)
 C8A(0.16667) H8AA(0.33333) H8AB(0.33333) H8AC(0.16667) C9A(0.16667)
 H9AA(0.33333) H9AB(0.33333) H9AC(0.33333)
8.a Riding coordinates:
 C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C5A(H5AA,H5AB,H5AC),
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC)
8.b Ternary CH refined with riding coordinates:
 C3(H3)
8.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.86557(8) -0.06721(4) 0.08955(3) 0.0903(4) Uani 1 2 d DS TU P . .
Ag2 Ag 1.000000 0.19558(5) 0.000000 0.0724(3) Uani 1 2 d DS TU P . .
S1 S 0.91129(6) 0.08871(6) 0.06577(6) 0.0465(5) Uani 1 2 d S TU P A .
F1 F 0.7975(10) 0.3167(10) -0.0306(6) 0.133(3) Uani 0.497(8) 1 d D U P A 1
F2 F 0.7375(6) 0.2625(6) -0.0126(7) 0.127(3) Uani 0.497(8) 2 d DS TU P A 1
O1 O 0.8248(11) -0.0876(5) 0.1681(4) 0.112(3) Uani 0.6667 2 d DS TU P B 1
O2 O 0.8955(7) 0.2494(8) -0.0244(4) 0.084(2) Uani 0.497(8) 1 d D U P A 1
N1 N 0.7618(11) -0.1191(6) 0.2375(5) 0.104(3) Uani 0.6667 2 d DS TU P B 1
C1 C 0.7640(4) 0.2360(4) -0.0504(5) 0.109(2) Uani 1 2 d DS TU P . .
C2 C 0.8121(4) 0.1879(4) -0.0378(4) 0.097(2) Uani 1 2 d DS TU P A .
C3 C 0.8617(3) 0.1383(3) 0.1055(3) 0.0595(18) Uani 1 2 d S TU P . .
H3 H 0.873651 0.126349 0.137295 0.071 Uiso 1 2 calc R U P A .
C4 C 0.7615(5) 0.0920(7) 0.0995(3) 0.103(3) Uani 1 1 d . U . . .
H4A H 0.747413 0.096778 0.067671 0.155 Uiso 1 1 calc R U . . .
H4B H 0.736902 0.120360 0.119138 0.155 Uiso 1 1 calc R U . . .
H4C H 0.734963 0.028628 0.107732 0.155 Uiso 1 1 calc R U . . .
C5 C 0.8485(14) -0.0757(7) 0.2566(7) 0.123(5) Uani 0.6667 2 d DS TU P B 1
H5A H 0.891250 -0.032670 0.234678 0.184 Uiso 0.6667 1 d R U P B 1
H5B H 0.865860 -0.120200 0.264198 0.184 Uiso 0.6667 1 d R U P B 1
H5C H 0.848610 -0.043830 0.284278 0.184 Uiso 0.6667 1 d R U P B 1
C7 C 0.759(2) -0.1207(12) 0.1935(7) 0.108(3) Uani 0.6667 2 d DS TU P B 1
C8 C 0.6728(15) -0.1636(7) 0.1701(7) 0.130(5) Uani 0.6667 2 d DS TU P B 1
H8A H 0.680356 -0.146120 0.138473 0.195 Uiso 0.6667 1 d R U P B 1
H8B H 0.647616 -0.231800 0.170643 0.195 Uiso 0.6667 1 d R U P B 1
H8C H 0.632156 -0.151380 0.185823 0.195 Uiso 0.6667 1 d R U P B 1
C9 C 0.6783(14) -0.1609(7) 0.2677(7) 0.119(5) Uani 0.6667 2 d DS TU P B 1
H9A H 0.627470 -0.166780 0.250280 0.179 Uiso 0.6667 1 d R U P B 1
H9B H 0.665070 -0.221560 0.277430 0.179 Uiso 0.6667 1 d R U P B 1
H9C H 0.688580 -0.123980 0.294420 0.179 Uiso 0.6667 1 d R U P B 1
O1A O 0.7704(17) -0.1148(9) 0.1530(7) 0.113(4) Uani 0.3333 2 d DS TU P B 2
N1A N 0.7117(18) -0.1441(9) 0.2237(8) 0.110(4) Uani 0.3333 2 d DS TU P B 2
C5A C 0.626(2) -0.1870(11) 0.2026(13) 0.125(6) Uani 0.3333 2 d DS TU P B 2
H5AA H 0.581300 -0.242420 0.218578 0.187 Uiso 0.3333 1 d R U P B 2
H5AB H 0.603791 -0.146270 0.199778 0.187 Uiso 0.3333 1 d R U P B 2
H5AC H 0.636620 -0.204810 0.172328 0.187 Uiso 0.3333 1 d R U P B 2
C7A C 0.775(3) -0.1123(17) 0.1946(11) 0.110(3) Uani 0.3333 2 d DS TU P B 2
C8A C 0.869(2) -0.0656(11) 0.2077(13) 0.114(5) Uani 0.3333 2 d DS TU P B 2
H8AA H 0.878617 -0.015940 0.228392 0.172 Uiso 0.3333 1 d R U P B 2
H8AB H 0.881647 -0.106880 0.223672 0.172 Uiso 0.3333 1 d R U P B 2
H8AC H 0.908697 -0.045650 0.181382 0.172 Uiso 0.3333 2 d R U P B 2
C9A C 0.731(3) -0.1345(14) 0.2749(8) 0.116(5) Uani 0.3333 2 d DS TU P B 2
H9AA H 0.682950 -0.200110 0.287673 0.174 Uiso 0.3333 1 d R U P B 2
H9AB H 0.725560 -0.093650 0.286173 0.174 Uiso 0.3333 1 d R U P B 2
H9AC H 0.789210 -0.136430 0.283973 0.174 Uiso 0.3333 1 d R U P B 2
F1A F 0.7997(10) 0.2905(8) -0.0875(4) 0.124(3) Uani 0.503(8) 1 d D U P A 2
F2A F 0.812(2) 0.3226(16) -0.0661(14) 0.123(3) Uani 0.252(4) 1 d D U P A 2
O2A O 0.8877(8) 0.2099(11) -0.0474(5) 0.109(3) Uani 0.503(8) 1 d 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 Ag2 3.1902(9) 2_645 y
Ag1 Ag2 3.1902(9) 21_545 y
Ag1 S1 2.4423(14) . y
Ag1 S1 2.4423(14) 2_645 y
Ag1 O1 2.340(11) . y
Ag1 O1A 2.298(16) . y
Ag2 Ag2 3.3026(8) 20_665 y
Ag2 Ag2 3.3026(8) 21_545 y
Ag2 S1 2.5268(14) 20_665 y
Ag2 S1 2.5268(14) . y
Ag2 O2 2.457(9) . y
Ag2 O2 2.457(9) 6_765 y
Ag2 O2A 2.446(10) . y
Ag2 O2A 2.446(10) 6_765 y
S1 C3 1.847(8) . ?
F1 F2 1.098(18) . ?
F1 C1 1.316(13) . ?
F2 C1 1.337(19) . ?
O1 C7 1.21(2) . ?
O2 C2 1.323(11) . ?
N1 C5 1.38(2) . ?
N1 C7 1.27(2) . ?
N1 C9 1.499(18) . ?
N1 H9AC 1.49(3) 24_545 ?
C1 C2 1.452(18) . ?
C1 F1A 1.342(13) 22_665 ?
C1 F1A 1.342(13) . ?
C1 F2A 1.35(2) 22_665 ?
C1 F2A 1.35(2) . ?
C2 O2A 1.169(12) . ?
C2 O2A 1.169(12) 22_665 ?
C3 H3 0.9800 . ?
C3 C4 1.478(9) 22_665 ?
C3 C4 1.478(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9608 24_545 ?
C5 H5A 0.9608 . ?
C5 H5B 0.9576 . ?
C5 H5B 0.9576 24_545 ?
C5 H5C 0.9618 . ?
C5 H5C 0.9617 24_545 ?
C5 H8AA 1.19(3) 24_545 ?
C5 H9AC 1.28(3) 24_545 ?
C7 C8 1.43(4) . ?
C8 H8A 0.9457 24_545 ?
C8 H8A 0.9457 . ?
C8 H8B 1.0088 24_545 ?
C8 H8B 1.0089 . ?
C8 H8C 0.9279 24_545 ?
C8 H8C 0.9279 . ?
C8 H5AC 0.66(3) 24_545 ?
C9 H9A 0.9543 . ?
C9 H9A 0.9543 24_545 ?
C9 H9B 0.9751 . ?
C9 H9B 0.9751 24_545 ?
C9 H9C 0.9506 . ?
C9 H9C 0.9506 24_545 ?
C9 H9AA 0.91(2) 24_545 ?
C9 H9AB 1.14(3) 24_545 ?
O1A C7A 1.20(3) . ?
N1A C5A 1.39(3) . ?
N1A C7A 1.25(3) . ?
N1A C9A 1.50(2) . ?
C5A H5AA 0.9739 24_545 ?
C5A H5AA 0.9739 . ?
C5A H5AB 0.9370 . ?
C5A H5AB 0.9369 24_545 ?
C5A H5AC 0.9691 . ?
C5A H5AC 0.9692 24_545 ?
C7A C8A 1.42(5) . ?
C8A H8AA 0.9725 . ?
C8A H8AA 0.9725 24_545 ?
C8A H8AB 0.9461 24_545 ?
C8A H8AB 0.9460 . ?
C8A H8AC 0.9567 . ?
C9A H9AA 1.0606 . ?
C9A H9AA 1.0606 24_545 ?
C9A H9AB 0.8087 24_545 ?
C9A H9AB 0.8088 . ?
C9A H9AC 1.0326 . ?
C9A H9AC 1.0326 24_545 ?
F1A F1A 1.52(3) 22_665 ?
F1A F2A 0.78(4) . ?
O2A O2A 1.65(3) 22_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
Ag2 Ag1 Ag2 62.34(2) 21_545 2_645 y
S1 Ag1 Ag2 109.04(5) . 2_645 y
S1 Ag1 Ag2 51.23(4) . 21_545 y
S1 Ag1 Ag2 109.04(5) 2_645 21_545 y
S1 Ag1 Ag2 51.23(4) 2_645 2_645 y
S1 Ag1 S1 133.85(8) . 2_645 y
O1 Ag1 Ag2 135.3(3) . 2_645 y
O1 Ag1 Ag2 135.3(3) . 21_545 y
O1 Ag1 S1 109.93(9) . 2_645 y
O1 Ag1 S1 109.94(9) . . y
O1A Ag1 S1 112.89(6) . . y
Ag1 Ag2 Ag1 119.79(4) 20_665 3_765 y
Ag1 Ag2 Ag2 58.828(10) 3_765 20_665 y
Ag1 Ag2 Ag2 58.830(10) 20_665 21_545 y
Ag1 Ag2 Ag2 90.919(19) 3_765 21_545 y
Ag1 Ag2 Ag2 90.918(19) 20_665 20_665 y
Ag2 Ag2 Ag2 120.0 21_545 20_665 y
S1 Ag2 Ag1 48.90(4) . 3_765 y
S1 Ag2 Ag1 103.78(4) 20_665 3_765 y
S1 Ag2 Ag1 48.90(4) 20_665 20_665 y
S1 Ag2 Ag1 103.78(4) . 20_665 y
S1 Ag2 Ag2 103.63(4) 20_665 21_545 y
S1 Ag2 Ag2 49.19(3) 20_665 20_665 y
S1 Ag2 Ag2 49.19(3) . 21_545 y
S1 Ag2 Ag2 103.63(4) . 20_665 y
S1 Ag2 S1 130.61(8) . 20_665 y
O2 Ag2 Ag1 86.7(3) 6_765 3_765 y
O2 Ag2 Ag1 86.7(3) . 20_665 y
O2 Ag2 Ag1 142.1(3) 6_765 20_665 y
O2 Ag2 Ag1 142.1(3) . 3_765 y
O2 Ag2 Ag2 154.5(3) 6_765 21_545 y
O2 Ag2 Ag2 80.0(3) 6_765 20_665 y
O2 Ag2 Ag2 154.5(3) . 20_665 y
O2 Ag2 Ag2 80.0(3) . 21_545 y
O2 Ag2 S1 114.1(3) . 20_665 y
O2 Ag2 S1 101.6(3) . . y
O2 Ag2 S1 114.1(3) 6_765 . y
O2 Ag2 S1 101.6(3) 6_765 20_665 y
O2 Ag2 O2 86.4(5) 6_765 . y
O2A Ag2 Ag1 65.5(4) . 20_665 y
O2A Ag2 Ag1 154.5(3) 6_765 20_665 y
O2A Ag2 Ag2 145.6(3) . 20_665 y
O2A Ag2 Ag2 70.2(3) 6_765 20_665 y
O2A Ag2 S1 106.1(3) . . y
O2A Ag2 S1 97.4(3) . 20_665 y
O2A Ag2 S1 106.1(3) 6_765 20_665 y
O2A Ag2 S1 97.4(3) 6_765 . y
O2A Ag2 O2 21.2(4) 6_765 6_765 y
O2A Ag2 O2 102.9(5) . 6_765 y
O2A Ag2 O2A 121.8(8) . 6_765 y
Ag1 S1 Ag1 88.38(8) . 3_765 ?
Ag1 S1 Ag2 79.87(3) . 21_545 ?
Ag1 S1 Ag2 79.87(3) 3_765 . ?
Ag1 S1 Ag2 137.32(8) . . ?
Ag1 S1 Ag2 137.32(8) 3_765 21_545 ?
Ag2 S1 Ag2 81.61(5) 21_545 . ?
C3 S1 Ag1 110.1(2) . . ?
C3 S1 Ag1 110.1(2) . 3_765 ?
C3 S1 Ag2 112.4(2) . 21_545 ?
C3 S1 Ag2 112.4(2) . . ?
F2 F1 C1 66.5(13) . . ?
F1 F2 F1 123(3) . 22_665 ?
F1 F2 C1 64.6(12) 22_665 . ?
F1 F2 C1 64.6(12) . . ?
C7 O1 Ag1 142(2) . . ?
C2 O2 Ag2 118.2(8) . . ?
C5 N1 C9 121.1(15) . . ?
C5 N1 H9AC 52.9(16) . 24_545 ?
C7 N1 C5 116(2) . . ?
C7 N1 C9 123(2) . . ?
C7 N1 H9AC 155.0(15) . 24_545 ?
C9 N1 H9AC 72.4(16) . 24_545 ?
F1 C1 F1 94.2(16) 22_665 . ?
F1 C1 F2 48.9(9) 22_665 . ?
F1 C1 F2 48.9(9) . . ?
F1 C1 C2 113.6(10) . . ?
F1 C1 C2 113.6(10) 22_665 . ?
F1 C1 F1A 79.8(9) 22_665 22_665 ?
F1 C1 F1A 130.8(14) . 22_665 ?
F1 C1 F2A 123.1(18) . 22_665 ?
F1 C1 F2A 46.2(14) 22_665 22_665 ?
F2 C1 C2 111.0(13) . . ?
F2 C1 F1A 122.0(11) . 22_665 ?
F2 C1 F2A 91.8(18) . 22_665 ?
F1A C1 C2 113.4(11) . . ?
F1A C1 C2 113.4(11) 22_665 . ?
F1A C1 F1A 69.1(13) . 22_665 ?
F1A C1 F2A 97.3(19) . 22_665 ?
F1A C1 F2A 97.3(19) 22_665 . ?
F1A C1 F2A 33.7(16) 22_665 22_665 ?
F1A C1 F2A 33.7(16) . . ?
F2A C1 C2 119.1(14) . . ?
F2A C1 C2 119.1(14) 22_665 . ?
F2A C1 F2A 115(3) 22_665 . ?
O2 C2 O2 135.5(14) . 22_665 ?
O2 C2 C1 107.9(7) . . ?
O2 C2 C1 107.9(7) 22_665 . ?
O2A C2 C1 126.1(10) . . ?
O2A C2 C1 126.1(10) 22_665 . ?
S1 C3 H3 107.4 . . ?
C4 C3 S1 110.3(4) 22_665 . ?
C4 C3 S1 110.3(4) . . ?
C4 C3 H3 107.4 22_665 . ?
C4 C3 H3 107.4 . . ?
C4 C3 C4 113.8(10) . 22_665 ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5A 109.5(10) . 24_545 ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5B 109.50(11) . 24_545 ?
N1 C5 H5C 109.4(8) . 24_545 ?
N1 C5 H5C 109.4 . . ?
N1 C5 H8AA 93.8(19) . 24_545 ?
N1 C5 H8AB 92.8(18) . 24_545 ?
N1 C5 H9AC 68.0(17) . 24_545 ?
H5A C5 H5A 44.8 . 24_545 ?
H5A C5 H5B 109.6 . . ?
H5A C5 H5B 67.7 . 24_545 ?
H5A C5 H5B 109.6 24_545 24_545 ?
H5A C5 H5C 109.3 . . ?
H5A C5 H5C 139.2 . 24_545 ?
H5A C5 H5C 109.3 24_545 24_545 ?
H5A C5 H8AA 21.8 24_545 24_545 ?
H5A C5 H8AA 63.6 . 24_545 ?
H5A C5 H8AB 61.8 24_545 24_545 ?
H5A C5 H8AB 21.1 . 24_545 ?
H5A C5 H9AC 133.4 . 24_545 ?
H5A C5 H9AC 176.8 24_545 24_545 ?
H5B C5 H5A 67.7 . 24_545 ?
H5B C5 H5B 139.1 . 24_545 ?
H5B C5 H5C 109.5 . . ?
H5B C5 H5C 44.4 . 24_545 ?
H5B C5 H5C 109.5 24_545 24_545 ?
H5B C5 H8AA 130.6 24_545 24_545 ?
H5B C5 H8AA 57.6 . 24_545 ?
H5B C5 H8AB 60.1 24_545 24_545 ?
H5B C5 H8AB 129.2 . 24_545 ?
H5B C5 H9AC 69.9 24_545 24_545 ?
H5B C5 H9AC 114.9 . 24_545 ?
H5C C5 H5A 139.2 . 24_545 ?
H5C C5 H5B 44.4 . 24_545 ?
H5C C5 H5C 68.0 . 24_545 ?
H5C C5 H8AA 156.6 . 24_545 ?
H5C C5 H8AA 102.1 24_545 24_545 ?
H5C C5 H8AB 104.5 . 24_545 ?
H5C C5 H8AB 157.8 24_545 24_545 ?
H5C C5 H9AC 42.6 . 24_545 ?
O1 C7 N1 125(3) . . ?
O1 C7 C8 115(2) . . ?
N1 C7 C8 120(2) . . ?
C7 C8 H8A 110.7(10) . 24_545 ?
C7 C8 H8A 110.7 . . ?
C7 C8 H8B 108.3 . . ?
C7 C8 H8B 108.3(2) . 24_545 ?
C7 C8 H8C 109.4 . . ?
C7 C8 H8C 109.4(8) . 24_545 ?
C7 C8 H5AB 107.8(16) . 24_545 ?
C7 C8 H5AC 131(3) . 24_545 ?
H8A C8 H8A 28.3 . 24_545 ?
H8A C8 H8B 80.2 . 24_545 ?
H8A C8 H8B 106.6 . . ?
H8A C8 H8B 106.6 24_545 24_545 ?
H8A C8 H8C 113.6 . . ?
H8A C8 H8C 113.6 24_545 24_545 ?
H8A C8 H8C 133.6 . 24_545 ?
H8A C8 H5AB 117.3 24_545 24_545 ?
H8A C8 H5AB 136.7 . 24_545 ?
H8A C8 H5AC 92.5 . 24_545 ?
H8A C8 H5AC 109.4 24_545 24_545 ?
H8B C8 H8A 80.2 . 24_545 ?
H8B C8 H8B 137.1 . 24_545 ?
H8B C8 H8C 108.0 . . ?
H8B C8 H8C 37.5 . 24_545 ?
H8B C8 H8C 108.0 24_545 24_545 ?
H8B C8 H5AB 41.0 . 24_545 ?
H8B C8 H5AB 105.8 24_545 24_545 ?
H8B C8 H5AC 104.8 . 24_545 ?
H8C C8 H8A 133.6 . 24_545 ?
H8C C8 H8B 37.5 . 24_545 ?
H8C C8 H8C 72.6 . 24_545 ?
H8C C8 H5AB 69.9 . 24_545 ?
H8C C8 H5AB 3.7 24_545 24_545 ?
H8C C8 H5AC 24.4 . 24_545 ?
N1 C9 H9A 109.3(10) . 24_545 ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.19(13) . 24_545 ?
N1 C9 H9B 109.2 . . ?
N1 C9 H9C 109.9 . . ?
N1 C9 H9C 109.9(8) . 24_545 ?
N1 C9 H9AA 108(3) . 24_545 ?
N1 C9 H9AB 77.1(18) . 24_545 ?
H9A C9 H9A 40.3 . 24_545 ?
H9A C9 H9B 71.0 . 24_545 ?
H9A C9 H9B 108.7 24_545 24_545 ?
H9A C9 H9B 108.7 . . ?
H9A C9 H9C 138.0 . 24_545 ?
H9A C9 H9C 110.8 . . ?
H9A C9 H9C 110.8 24_545 24_545 ?
H9A C9 H9AA 97.2 . 24_545 ?
H9A C9 H9AB 119.6 24_545 24_545 ?
H9A C9 H9AB 159.8 . 24_545 ?
H9B C9 H9A 71.0 . 24_545 ?
H9B C9 H9B 139.0 . 24_545 ?
H9B C9 H9C 43.1 . 24_545 ?
H9B C9 H9C 109.0 . . ?
H9B C9 H9C 109.0 24_545 24_545 ?
H9B C9 H9AA 123.7 . 24_545 ?
H9B C9 H9AB 126.1 24_545 24_545 ?
H9B C9 H9AB 51.8 . 24_545 ?
H9C C9 H9A 138.0 . 24_545 ?
H9C C9 H9B 43.1 . 24_545 ?
H9C C9 H9C 68.6 . 24_545 ?
H9C C9 H9AA 16.4 . 24_545 ?
H9C C9 H9AB 83.6 . 24_545 ?
H9C C9 H9AB 33.1 24_545 24_545 ?
H9AA C9 H9AB 99.0 24_545 24_545 ?
Ag1 O1A H8A 109.3(15) . 24_545 ?
C7A O1A Ag1 139(3) . . ?
C5A N1A C9A 127(2) . . ?
C7A N1A C5A 112(3) . . ?
C7A N1A C9A 121(3) . . ?
H8B C5A H8C 92.3 24_545 24_545 ?
H8B C5A H5AB 132.0 24_545 24_545 ?
H8C C5A H5AB 44.7 24_545 24_545 ?
H9A C5A H8B 145.1 24_545 24_545 ?
H9A C5A H8C 117.6 24_545 24_545 ?
H9A C5A H5AB 82.7 24_545 24_545 ?
H9A C5A H5AC 165.3 24_545 24_545 ?
N1A C5A H5AA 113.5 . . ?
N1A C5A H5AB 110.5 . . ?
N1A C5A H5AC 104.3 . . ?
H5AA C5A H5AB 110.2 . . ?
H5AA C5A H5AC 107.5 . . ?
H5AB C5A H5AC 110.6 . . ?
O1A C7A N1A 128(4) . . ?
O1A C7A C8A 109(3) . . ?
N1A C7A C8A 123(3) . . ?
H5A C8A H8AA 28.4 24_545 24_545 ?
H5A C8A H8AB 81.9 24_545 24_545 ?
C7A C8A H8AA 107.8 . . ?
C7A C8A H8AB 108.7 . . ?
C7A C8A H8AC 112.0 . . ?
H8AA C8A H8AB 109.6 . . ?
H8AA C8A H8AC 113.3 . . ?
H8AB C8A H8AC 105.3 . . ?
H9B C9A H9C 83.4 24_545 24_545 ?
H9B C9A H9AB 122.0 24_545 24_545 ?
H9B C9A H9AC 103.6 24_545 24_545 ?
H9C C9A H9AB 38.7 24_545 24_545 ?
N1A C9A H9AA 102.5 . . ?
N1A C9A H9AB 112.2(3) . 24_545 ?
N1A C9A H9AB 112.2 . . ?
N1A C9A H9AC 113.9 . . ?
H9AA C9A H9AB 113.3 24_545 24_545 ?
H9AA C9A H9AB 113.3 . . ?
H9AA C9A H9AB 36.0 . 24_545 ?
H9AA C9A H9AC 97.0 . . ?
H9AB C9A H9AB 130.9 . 24_545 ?
H9AB C9A H9AC 116.2 . . ?
H9AC C9A H9AB 61.2 . 24_545 ?
H9AC C9A H9AB 116.2 24_545 24_545 ?
C1 F1A F1A 55.4(7) . 22_665 ?
F2A F1A C1 73(2) . . ?
F2A F1A F1A 119(3) . 22_665 ?
F1A F2A C1 73(2) . . ?
C2 O2A Ag2 127.8(10) . . ?
C2 O2A O2A 45.2(10) . 22_665 ?
O2A O2A Ag2 109.8(3) 22_665 . ?

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 C3 C4 -68.8(7) . . . . ?
Ag1 S1 C3 C4 164.7(6) . . . 22_665 ?
Ag1 S1 C3 C4 -164.7(6) 3_765 . . . ?
Ag1 S1 C3 C4 68.8(7) 3_765 . . 22_665 ?
Ag1 O1 C7 N1 180.000(7) . . . . ?
Ag1 O1 C7 C8 0.000(6) . . . . ?
Ag1 O1A C7A N1A 180.000(13) . . . . ?
Ag1 O1A C7A C8A 0.000(8) . . . . ?
Ag2 S1 C3 C4 -18.2(7) . . . 22_665 ?
Ag2 S1 C3 C4 18.2(7) 21_545 . . . ?
Ag2 S1 C3 C4 108.2(6) . . . . ?
Ag2 S1 C3 C4 -108.2(6) 21_545 . . 22_665 ?
Ag2 O2 C2 O2 38(2) . . . 22_665 ?
Ag2 O2 C2 C1 179.9(8) . . . . ?
F1 F2 C1 F1 -153(3) . . . 22_665 ?
F1 F2 C1 F1 153(3) 22_665 . . . ?
F1 F2 C1 C2 -103.5(13) 22_665 . . . ?
F1 F2 C1 C2 103.5(13) . . . . ?
F1 C1 C2 O2 -23.4(16) . . . . ?
F1 C1 C2 O2 129.6(13) . . . 22_665 ?
F1 C1 C2 O2 23.4(16) 22_665 . . 22_665 ?
F1 C1 C2 O2 -129.6(13) 22_665 . . . ?
F2 F1 C1 F1 20.1(19) . . . 22_665 ?
F2 F1 C1 C2 -97.9(16) . . . . ?
F2 C1 C2 O2 76.5(9) . . . 22_665 ?
F2 C1 C2 O2 -76.5(9) . . . . ?
C1 F1 F2 F1 -29(2) . . . 22_665 ?
C1 C2 O2A Ag2 143.2(11) . . . . ?
C1 C2 O2A O2A -136(2) . . . 22_665 ?
C2 C1 F1A F1A 107.4(10) . . . 22_665 ?
C2 C1 F1A F2A -108(3) . . . . ?
C2 C1 F2A F1A 89(3) . . . . ?
C5 N1 C7 O1 0.000(6) . . . . ?
C5 N1 C7 C8 180.000(7) . . . . ?
C9 N1 C7 O1 180.000(8) . . . . ?
C9 N1 C7 C8 0.000(8) . . . . ?
C5A N1A C7A O1A 0.00(2) . . . . ?
C5A N1A C7A C8A 180.000(3) . . . . ?
C9A N1A C7A O1A 180.000(16) . . . . ?
C9A N1A C7A C8A 0.000(4) . . . . ?
F1A C1 C2 O2A 22.5(18) . . . . ?
F1A C1 C2 O2A 98.9(15) 22_665 . . . ?
F1A C1 C2 O2A -98.9(15) . . . 22_665 ?
F1A C1 C2 O2A -22.5(18) 22_665 . . 22_665 ?
F1A C1 F1A F2A 145(3) 22_665 . . . ?
F1A C1 F2A F1A -33(3) 22_665 . . . ?
F1A F1A F2A C1 32.8(19) 22_665 . . . ?
F2A C1 C2 O2A -136(3) . . . 22_665 ?
F2A C1 C2 O2A 136(3) 22_665 . . . ?
F2A C1 C2 O2A -15(3) . . . . ?
F2A C1 C2 O2A 15(3) 22_665 . . 22_665 ?
F2A C1 F1A F1A -18.8(16) 22_665 . . 22_665 ?
F2A C1 F1A F1A -145(3) . . . 22_665 ?
F2A C1 F1A F2A 126(4) 22_665 . . . ?
F2A C1 F2A F1A -63(4) 22_665 . . . ?
O2A C2 O2A Ag2 -80.4(17) 22_665 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p21
_database_code_depnum_ccdc_archive 'CCDC 2108270'
loop_
_audit_author_name
_audit_author_address
'Hua-Tian Shi'
;Anhui University of Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H100 Ag12 F18 N6 O14 S6'
_chemical_formula_sum            'C72 H100 Ag12 F18 N6 O14 S6'
_chemical_formula_weight         3102.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.995(5)
_cell_length_b                   17.314(6)
_cell_length_c                   18.391(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.30
_cell_angle_gamma                90
_cell_volume                     5093(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8156
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.2625
_cell_measurement_theta_min      2.3525
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27240
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.353
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6951
_reflns_number_total             9430
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         9430
_refine_ls_number_restraints     1066
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.038
_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)+(0.0359P)²+9.5775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C9-C10
 1.52 with sigma of 0.001
 Ag5-N2 \\sim Ag5-N2A
 with sigma of 0.02
 N2-C20 \\sim N2A-C20A
 with sigma of 0.02
 N2-C24 \\sim N2A-C24A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C20-C24 \\sim C20A-C24A
 with sigma of 0.04
 Ag5-C20 \\sim Ag5-C20A
 with sigma of 0.04
 Ag5-C24 \\sim Ag5-C24A
 with sigma of 0.04
 N2-C19 \\sim N2A-C19A
 with sigma of 0.04
 N2-C21 \\sim N2A-C21A
 with sigma of 0.04
 N2-C23 \\sim N2A-C23A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12
 with sigma of 0.02
 F3-C32 \\sim F3A-C32
 with sigma of 0.02
 F1-C32 \\sim F1A-C32
 with sigma of 0.02
 F2-C32 \\sim F2A-C32
 with sigma of 0.02
 F6-C34 \\sim F6A-C34
 with sigma of 0.02
 F4-C34 \\sim F4A-C34
 with sigma of 0.02
 F5-C34 \\sim F5A-C34
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
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. Rigid body (RIGU) restrains
 N2, C18, C19, C20, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N2A, C20A, C21A, C22A, C23A, C24A, C18A, C19A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C13, C12, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(N2A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=
 Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=
 Sof(C19A)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(N2)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24)=FVAR(1)
 Sof(H12C)=Sof(H12D)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(2)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(H12A)=Sof(H12B)=FVAR(2)
 Sof(F1A)=Sof(F3A)=Sof(F2A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
 Sof(F6A)=Sof(F4A)=Sof(F5A)=1-FVAR(4)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(4)
 Sof(F8A)=Sof(F7A)=Sof(F9A)=1-FVAR(5)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(5)
7.a Free rotating group:
 O7(H7A,H7B)
7.b Ternary CH refined with riding coordinates:
 C1(H1), C26(H26), C29(H29)
7.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C12(H12C,H12D), C19(H19A,H19B), C19A(H19C,H19D)
7.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16), C17(H17),
 C21(H21), C22(H22), C23(H23), C24(H24), C21A(H21A), C22A(H22A), C23A(H23A),
 C24A(H24A)
7.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C18A(H18D,H18E,H18F), C11A(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.82373(3) 0.46532(2) 1.03071(2) 0.05038(12) Uani 1 1 d . U . . .
Ag2 Ag 0.96045(3) 0.34939(3) 0.99659(2) 0.05167(12) Uani 1 1 d . U . . .
Ag3 Ag 0.85129(3) 0.63892(3) 1.05226(3) 0.05886(14) Uani 1 1 d . U . . .
Ag4 Ag 0.88699(3) 0.44789(3) 0.87642(2) 0.05788(13) Uani 1 1 d . U . . .
Ag5 Ag 0.90664(4) 0.51655(3) 1.19131(3) 0.07744(17) Uani 1 1 d D U . . .
Ag6 Ag 0.93304(3) 0.61851(3) 0.84412(4) 0.0840(2) Uani 1 1 d . U . . .
S1 S 0.82763(8) 0.56862(8) 0.93519(7) 0.0418(3) Uani 1 1 d . U . . .
S2 S 1.02267(8) 0.37179(8) 0.87339(7) 0.0429(3) Uani 1 1 d . U . . .
S3 S 0.91378(8) 0.39475(7) 1.11739(7) 0.0404(3) Uani 1 1 d . U . . .
F1 F 0.9233(9) 0.5220(8) 0.5920(6) 0.160(4) Uani 0.688(13) 1 d D U P A 1
F2 F 0.8013(7) 0.4773(10) 0.6113(7) 0.170(4) Uani 0.688(13) 1 d D U P A 1
F3 F 0.9073(9) 0.4023(7) 0.6136(5) 0.147(4) Uani 0.688(13) 1 d D U P A 1
F4 F 0.9423(9) 0.0582(5) 1.0030(7) 0.146(4) Uani 0.635(9) 1 d D U P B 1
F5 F 0.8401(7) 0.0631(7) 0.9397(8) 0.144(4) Uani 0.635(9) 1 d D U P B 1
F6 F 0.9586(9) 0.0884(6) 0.8912(6) 0.136(4) Uani 0.635(9) 1 d D U P B 1
F7 F 0.5242(5) 0.5048(6) 1.1042(6) 0.118(3) Uani 0.672(10) 1 d . U P C 1
F8 F 0.5566(6) 0.4005(8) 1.1511(6) 0.130(3) Uani 0.672(10) 1 d . U P C 1
F9 F 0.4844(8) 0.4009(8) 1.0567(9) 0.147(4) Uani 0.672(10) 1 d . U P C 1
O1 O 0.6832(3) 0.4735(3) 1.0662(3) 0.0743(12) Uani 1 1 d . U . . .
O2 O 0.6317(3) 0.3845(3) 0.9919(3) 0.0994(17) Uani 1 1 d . U . . .
O3 O 0.8489(3) 0.4491(4) 0.7537(3) 0.0933(15) Uani 1 1 d . U . . .
O4 O 0.9504(5) 0.5318(4) 0.7280(3) 0.1112(19) Uani 1 1 d . U . . .
O5 O 0.9651(4) 0.2132(3) 0.9881(3) 0.0927(15) Uani 1 1 d . U . . .
O6 O 0.8310(4) 0.2076(4) 0.9677(4) 0.133(2) Uani 1 1 d . U . . .
O7 O 0.7788(3) 0.3507(3) 0.9259(3) 0.0786(13) Uani 1 1 d G U . . .
H7A H 0.727429 0.353804 0.937198 0.118 Uiso 1 1 d G U . . .
H7B H 0.793720 0.306204 0.940498 0.118 Uiso 1 1 d G U . . .
N1 N 0.7319(3) 0.7098(3) 1.0714(3) 0.0652(13) Uani 1 1 d . U . . .
N2 N 0.7962(7) 0.5436(7) 1.2659(6) 0.0776(19) Uani 0.525(6) 1 d D U P D 1
N3 N 0.9084(4) 0.7436(3) 0.8104(3) 0.0760(15) Uani 1 1 d . U . . .
C1 C 0.7178(3) 0.5870(3) 0.9063(3) 0.0489(12) Uani 1 1 d . U . . .
H1 H 0.681628 0.577854 0.948281 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6932(4) 0.5320(4) 0.8483(4) 0.0754(19) Uani 1 1 d . U . . .
H2A H 0.638098 0.544601 0.831010 0.113 Uiso 1 1 calc R U . . .
H2B H 0.693342 0.480442 0.867440 0.113 Uiso 1 1 calc R U . . .
H2C H 0.732091 0.535436 0.808884 0.113 Uiso 1 1 calc R U . . .
C3 C 0.7087(4) 0.6705(4) 0.8844(4) 0.0674(17) Uani 1 1 d . U . . .
H3A H 0.740679 0.679933 0.841258 0.101 Uiso 1 1 calc R U . . .
H3B H 0.728812 0.702989 0.922986 0.101 Uiso 1 1 calc R U . . .
H3C H 0.650889 0.681683 0.874979 0.101 Uiso 1 1 calc R U . . .
C4 C 0.9277(5) 0.7965(5) 0.8600(5) 0.0849(19) Uani 1 1 d . U . . .
H4 H 0.955811 0.780139 0.901656 0.102 Uiso 1 1 calc R U . . .
C5 C 0.9093(6) 0.8726(5) 0.8540(5) 0.111(2) Uani 1 1 d . U . . .
H5 H 0.926467 0.907938 0.889175 0.133 Uiso 1 1 calc R U . . .
C6 C 0.8659(8) 0.8948(6) 0.7960(6) 0.144(3) Uani 1 1 d . U . . .
H6 H 0.850417 0.946256 0.790630 0.172 Uiso 1 1 calc R U . . .
C7 C 0.8437(8) 0.8414(6) 0.7437(6) 0.152(3) Uani 1 1 d . U . . .
H7 H 0.813149 0.856472 0.702956 0.182 Uiso 1 1 calc R U . . .
C8 C 0.8676(7) 0.7649(5) 0.7524(5) 0.121(2) Uani 1 1 d . U . . .
C9 C 0.8209(7) 0.7010(6) 0.7016(5) 0.135(3) Uani 1 1 d D U . . .
H9A H 0.820515 0.649679 0.722846 0.162 Uiso 1 1 calc R U . . .
H9B H 0.764895 0.716120 0.686967 0.162 Uiso 1 1 calc R U . . .
C10 C 0.8849(7) 0.7102(7) 0.6415(6) 0.162(4) Uani 1 1 d D U . . .
H10A H 0.887652 0.763437 0.627145 0.243 Uiso 1 1 calc R U . . .
H10B H 0.868868 0.679160 0.600529 0.243 Uiso 1 1 calc R U . . .
H10C H 0.938776 0.693857 0.658967 0.243 Uiso 1 1 calc R U . . .
C11 C 0.8240(11) 0.8852(10) 1.1096(12) 0.135(5) Uani 0.67(2) 1 d D U P E 1
H11A H 0.778887 0.921797 1.108508 0.203 Uiso 0.67(2) 1 calc R U P E 1
H11B H 0.875875 0.911539 1.101389 0.203 Uiso 0.67(2) 1 calc R U P E 1
H11C H 0.825662 0.860213 1.156149 0.203 Uiso 0.67(2) 1 calc R U P E 1
C12 C 0.8107(5) 0.8262(5) 1.0515(6) 0.103(2) Uani 1 1 d D U . . .
H12A H 0.855801 0.788842 1.053710 0.124 Uiso 0.67(2) 1 calc R U P E 1
H12B H 0.813062 0.851427 1.004484 0.124 Uiso 0.67(2) 1 calc R U P E 1
H12C H 0.846057 0.811415 1.092191 0.124 Uiso 0.33(2) 1 calc R U P E 2
H12D H 0.838170 0.809523 1.007340 0.124 Uiso 0.33(2) 1 calc R U P E 2
C13 C 0.7286(5) 0.7842(4) 1.0578(4) 0.0766(16) Uani 1 1 d . U . . .
C14 C 0.6536(5) 0.8225(5) 1.0512(4) 0.092(2) Uani 1 1 d . U . . .
H14 H 0.652466 0.875507 1.043110 0.111 Uiso 1 1 calc R U . . .
C15 C 0.5818(6) 0.7822(6) 1.0567(5) 0.101(2) Uani 1 1 d . U . . .
H15 H 0.530859 0.807080 1.050019 0.121 Uiso 1 1 calc R U . . .
C16 C 0.5835(5) 0.7050(5) 1.0721(5) 0.092(2) Uani 1 1 d . U . . .
H16 H 0.534506 0.676755 1.077895 0.110 Uiso 1 1 calc R U . . .
C17 C 0.6602(4) 0.6711(4) 1.0786(4) 0.0740(16) Uani 1 1 d . U . . .
H17 H 0.662666 0.618450 1.088406 0.089 Uiso 1 1 calc R U . . .
C18 C 0.8858(12) 0.6219(12) 1.4306(9) 0.119(4) Uani 0.525(6) 1 d D U P D 1
H18A H 0.855973 0.668721 1.420012 0.179 Uiso 0.525(6) 1 calc R U P D 1
H18B H 0.943929 0.633513 1.438172 0.179 Uiso 0.525(6) 1 calc R U P D 1
H18C H 0.863419 0.598728 1.473729 0.179 Uiso 0.525(6) 1 calc R U P D 1
C19 C 0.8774(10) 0.5708(10) 1.3723(9) 0.091(2) Uani 0.525(6) 1 d D U P D 1
H19A H 0.888779 0.519065 1.390104 0.110 Uiso 0.525(6) 1 calc R U P D 1
H19B H 0.920115 0.583088 1.336956 0.110 Uiso 0.525(6) 1 calc R U P D 1
C20 C 0.7934(9) 0.5695(11) 1.3333(7) 0.0823(19) Uani 0.525(6) 1 d D U P D 1
C21 C 0.7205(10) 0.5927(13) 1.3682(10) 0.089(2) Uani 0.525(6) 1 d D U P D 1
H21 H 0.721939 0.610307 1.415958 0.107 Uiso 0.525(6) 1 calc R U P D 1
C22 C 0.6496(10) 0.5890(10) 1.3318(8) 0.095(2) Uani 0.525(6) 1 d D U P D 1
H22 H 0.601008 0.609658 1.351471 0.114 Uiso 0.525(6) 1 calc R U P D 1
C23 C 0.6479(11) 0.5532(11) 1.2621(10) 0.096(3) Uani 0.525(6) 1 d D U P D 1
H23 H 0.597930 0.541208 1.238589 0.115 Uiso 0.525(6) 1 calc R U P D 1
C24 C 0.7232(10) 0.5376(10) 1.2319(9) 0.088(2) Uani 0.525(6) 1 d D U P D 1
H24 H 0.723692 0.521538 1.183647 0.106 Uiso 0.525(6) 1 calc R U P D 1
C25 C 0.9319(5) 0.2729(5) 0.7855(5) 0.099(3) Uani 1 1 d . U . . .
H25A H 0.924300 0.313256 0.750290 0.148 Uiso 1 1 calc R U . . .
H25B H 0.889239 0.276459 0.821796 0.148 Uiso 1 1 calc R U . . .
H25C H 0.928336 0.223604 0.761694 0.148 Uiso 1 1 calc R U . . .
C26 C 1.0151(4) 0.2810(3) 0.8203(3) 0.0583(14) Uani 1 1 d . U . . .
H26 H 1.020381 0.238514 0.855258 0.070 Uiso 1 1 calc R U . . .
C27 C 1.0878(6) 0.2740(5) 0.7691(5) 0.107(3) Uani 1 1 d . U . . .
H27A H 1.091313 0.221944 0.751546 0.160 Uiso 1 1 calc R U . . .
H27B H 1.138526 0.287179 0.794282 0.160 Uiso 1 1 calc R U . . .
H27C H 1.079772 0.308572 0.728828 0.160 Uiso 1 1 calc R U . . .
C28 C 0.7694(4) 0.3117(5) 1.1423(5) 0.090(2) Uani 1 1 d . U . . .
H28A H 0.743954 0.360361 1.153668 0.135 Uiso 1 1 calc R U . . .
H28B H 0.741863 0.271246 1.168618 0.135 Uiso 1 1 calc R U . . .
H28C H 0.764406 0.302070 1.091007 0.135 Uiso 1 1 calc R U . . .
C29 C 0.8578(4) 0.3137(4) 1.1628(3) 0.0571(14) Uani 1 1 d . U . . .
H29 H 0.883178 0.265448 1.145922 0.069 Uiso 1 1 calc R U . . .
C30 C 0.8726(5) 0.3189(5) 1.2437(4) 0.087(2) Uani 1 1 d . U . . .
H30A H 0.847857 0.365472 1.261976 0.131 Uiso 1 1 calc R U . . .
H30B H 0.931601 0.319409 1.253391 0.131 Uiso 1 1 calc R U . . .
H30C H 0.847690 0.275097 1.267134 0.131 Uiso 1 1 calc R U . . .
C31 C 0.8942(6) 0.4867(6) 0.7125(4) 0.093(2) Uani 1 1 d . U . . .
C32 C 0.8755(8) 0.4706(8) 0.6340(5) 0.130(3) Uani 1 1 d D U . . .
C33 C 0.9009(6) 0.1817(4) 0.9704(5) 0.0795(17) Uani 1 1 d . U . . .
C34 C 0.9116(6) 0.0997(5) 0.9473(6) 0.099(2) Uani 1 1 d D U . . .
C35 C 0.5478(5) 0.4287(6) 1.0859(6) 0.098(2) Uani 1 1 d . U . . .
C36 C 0.6298(4) 0.4290(5) 1.0433(4) 0.0735(16) Uani 1 1 d . U . . .
N2A N 0.8423(8) 0.5347(7) 1.2984(6) 0.077(2) Uani 0.475(6) 1 d D U P D 2
C20A C 0.7708(10) 0.5680(13) 1.3113(8) 0.082(2) Uani 0.475(6) 1 d D U P D 2
C21A C 0.7491(11) 0.6005(14) 1.3773(10) 0.089(2) Uani 0.475(6) 1 d D U P D 2
H21A H 0.698686 0.626647 1.382596 0.107 Uiso 0.475(6) 1 calc R U P D 2
C22A C 0.8018(11) 0.5935(10) 1.4329(8) 0.093(2) Uani 0.475(6) 1 d D U P D 2
H22A H 0.789828 0.615664 1.477716 0.112 Uiso 0.475(6) 1 calc R U P D 2
C23A C 0.8762(11) 0.5519(11) 1.4225(9) 0.094(3) Uani 0.475(6) 1 d D U P D 2
H23A H 0.911702 0.541376 1.461483 0.112 Uiso 0.475(6) 1 calc R U P D 2
C24A C 0.8956(11) 0.5270(10) 1.3539(8) 0.087(2) Uani 0.475(6) 1 d D U P D 2
H24A H 0.947384 0.504131 1.345886 0.104 Uiso 0.475(6) 1 calc R U P D 2
C18A C 0.6266(11) 0.5831(12) 1.2608(12) 0.099(4) Uani 0.475(6) 1 d D U P D 2
H18D H 0.594570 0.579055 1.216693 0.149 Uiso 0.475(6) 1 calc R U P D 2
H18E H 0.619117 0.633505 1.281476 0.149 Uiso 0.475(6) 1 calc R U P D 2
H18F H 0.608107 0.544651 1.294718 0.149 Uiso 0.475(6) 1 calc R U P D 2
C19A C 0.7104(11) 0.5716(12) 1.2457(9) 0.089(2) Uani 0.475(6) 1 d D U P D 2
H19C H 0.728704 0.613004 1.214010 0.107 Uiso 0.475(6) 1 calc R U P D 2
H19D H 0.715542 0.523733 1.218711 0.107 Uiso 0.475(6) 1 calc R U P D 2
C11A C 0.804(2) 0.9081(11) 1.050(2) 0.124(6) Uani 0.33(2) 1 d D U P E 2
H11D H 0.857917 0.930355 1.042022 0.186 Uiso 0.33(2) 1 calc R U P E 2
H11E H 0.782699 0.925853 1.096162 0.186 Uiso 0.33(2) 1 calc R U P E 2
H11F H 0.766286 0.923366 1.012083 0.186 Uiso 0.33(2) 1 calc R U P E 2
F1A F 0.9283(19) 0.480(2) 0.5780(12) 0.160(5) Uani 0.312(13) 1 d D U P A 2
F3A F 0.835(2) 0.4012(13) 0.6229(11) 0.157(5) Uani 0.312(13) 1 d D U P A 2
F2A F 0.8136(15) 0.5191(15) 0.6209(15) 0.145(5) Uani 0.312(13) 1 d D U P A 2
F6A F 0.9864(10) 0.0722(11) 0.9439(15) 0.137(5) Uani 0.365(9) 1 d D U P B 2
F4A F 0.8682(15) 0.0470(10) 0.9763(13) 0.132(5) Uani 0.365(9) 1 d D U P B 2
F5A F 0.8827(15) 0.0929(10) 0.8767(9) 0.139(4) Uani 0.365(9) 1 d D U P B 2
F8A F 0.5421(13) 0.4613(18) 1.1406(14) 0.133(5) Uani 0.328(10) 1 d . U P C 2
F7A F 0.4838(14) 0.4426(14) 1.0416(15) 0.113(5) Uani 0.328(10) 1 d . U P C 2
F9A F 0.5337(12) 0.3480(13) 1.1033(13) 0.132(5) Uani 0.328(10) 1 d . U P C 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 Ag2 3.0364(9) . y
Ag1 Ag3 3.0634(11) . y
Ag1 Ag4 3.0326(11) . y
Ag1 Ag5 3.3509(12) . y
Ag1 S1 2.5080(15) . y
Ag1 S3 2.4668(14) . y
Ag1 O1 2.348(4) . y
Ag2 Ag3 3.1535(11) 3_767 y
Ag2 Ag4 3.0244(9) . y
Ag2 S2 2.5097(15) . y
Ag2 S3 2.4752(15) . y
Ag2 O5 2.365(5) . y
Ag3 S1 2.5005(15) . y
Ag3 S2 2.4371(15) 3_767 y
Ag3 N1 2.298(5) . y
Ag4 Ag6 3.1028(12) . y
Ag4 S1 2.5397(15) . y
Ag4 S2 2.5399(15) . y
Ag4 O3 2.335(5) . y
Ag4 O7 2.583(4) . y
Ag5 S2 2.5390(16) 3_767 y
Ag5 S3 2.5121(15) . y
Ag5 N2 2.291(9) . y
Ag5 N2A 2.248(10) . y
Ag6 S1 2.5345(15) . y
Ag6 S3 2.5570(15) 3_767 y
Ag6 N3 2.287(5) . y
S1 C1 1.860(5) . ?
S2 C26 1.854(5) . ?
S3 C29 1.864(6) . ?
F1 C32 1.407(15) . ?
F2 C32 1.260(14) . ?
F3 C32 1.341(14) . ?
F4 C34 1.342(12) . ?
F5 C34 1.314(13) . ?
F6 C34 1.294(12) . ?
F7 C35 1.413(14) . ?
F8 C35 1.303(13) . ?
F9 C35 1.243(14) . ?
O1 C36 1.224(9) . ?
O2 C36 1.219(9) . ?
O3 C31 1.237(11) . ?
O4 C31 1.222(11) . ?
O5 C33 1.206(9) . ?
O6 C33 1.206(9) . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8501 . ?
N1 C13 1.314(8) . ?
N1 C17 1.336(9) . ?
N2 C20 1.319(13) . ?
N2 C24 1.325(16) . ?
N3 C4 1.328(9) . ?
N3 C8 1.301(10) . ?
C1 H1 0.9800 . ?
C1 C2 1.481(8) . ?
C1 C3 1.508(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.356(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.327(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(13) . ?
C8 C9 1.628(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5190(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.492(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C13 1.505(11) . ?
C12 C11A 1.422(19) . ?
C13 C14 1.375(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.348(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(10) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C19 1.396(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.520(19) . ?
C20 C21 1.394(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.32(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.42(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.357(19) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.481(9) . ?
C26 H26 0.9800 . ?
C26 C27 1.504(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C29 1.462(9) . ?
C29 H29 0.9800 . ?
C29 C30 1.508(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.498(12) . ?
C32 F1A 1.35(2) . ?
C32 F3A 1.382(19) . ?
C32 F2A 1.320(18) . ?
C33 C34 1.492(11) . ?
C34 F6A 1.288(15) . ?
C34 F4A 1.265(17) . ?
C34 F5A 1.381(15) . ?
C35 C36 1.531(11) . ?
C35 F8A 1.16(2) . ?
C35 F7A 1.33(2) . ?
C35 F9A 1.45(2) . ?
N2A C20A 1.305(14) . ?
N2A C24A 1.334(17) . ?
C20A C21A 1.384(16) . ?
C20A C19A 1.54(2) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.33(2) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.406(19) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.369(19) . ?
C24A H24A 0.9300 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18A C19A 1.38(2) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 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
Ag2 Ag1 Ag3 124.89(2) . . y
Ag2 Ag1 Ag5 94.30(2) . . y
Ag3 Ag1 Ag5 64.543(16) . . y
Ag4 Ag1 Ag2 59.781(15) . . y
Ag4 Ag1 Ag3 99.803(18) . . y
Ag4 Ag1 Ag5 135.94(3) . . y
S1 Ag1 Ag2 107.83(4) . . y
S1 Ag1 Ag3 52.18(4) . . y
S1 Ag1 Ag4 53.55(4) . . y
S1 Ag1 Ag5 114.67(4) . . y
S3 Ag1 Ag2 52.22(4) . . y
S3 Ag1 Ag3 108.62(4) . . y
S3 Ag1 Ag4 111.03(4) . . y
S3 Ag1 Ag5 48.27(4) . . y
S3 Ag1 S1 142.12(5) . . y
O1 Ag1 Ag2 142.09(12) . . y
O1 Ag1 Ag3 92.40(12) . . y
O1 Ag1 Ag4 126.23(13) . . y
O1 Ag1 Ag5 96.52(13) . . y
O1 Ag1 S1 100.32(12) . . y
O1 Ag1 S3 113.99(12) . . y
Ag1 Ag2 Ag3 134.94(2) . 3_767 y
Ag4 Ag2 Ag1 60.05(2) . . y
Ag4 Ag2 Ag3 97.10(2) . 3_767 y
S2 Ag2 Ag1 111.95(4) . . y
S2 Ag2 Ag3 49.39(3) . 3_767 y
S2 Ag2 Ag4 53.66(4) . . y
S3 Ag2 Ag1 51.97(3) . . y
S3 Ag2 Ag3 121.89(3) . 3_767 y
S3 Ag2 Ag4 111.05(4) . . y
S3 Ag2 S2 152.15(5) . . y
O5 Ag2 Ag1 134.09(15) . . y
O5 Ag2 Ag3 90.85(15) . 3_767 y
O5 Ag2 Ag4 121.74(14) . . y
O5 Ag2 S2 94.68(14) . . y
O5 Ag2 S3 112.68(14) . . y
Ag1 Ag3 Ag2 99.385(17) . 3_767 y
S1 Ag3 Ag1 52.40(3) . . y
S1 Ag3 Ag2 85.78(3) . 3_767 y
S2 Ag3 Ag1 96.66(4) 3_767 . y
S2 Ag3 Ag2 51.42(4) 3_767 3_767 y
S2 Ag3 S1 124.55(5) 3_767 . y
N1 Ag3 Ag1 115.13(15) . . y
N1 Ag3 Ag2 143.58(15) . 3_767 y
N1 Ag3 S1 105.66(14) . . y
N1 Ag3 S2 129.78(14) . 3_767 y
Ag1 Ag4 Ag6 99.50(2) . . y
Ag2 Ag4 Ag1 60.17(2) . . y
Ag2 Ag4 Ag6 125.80(2) . . y
S1 Ag4 Ag1 52.60(3) . . y
S1 Ag4 Ag2 107.32(4) . . y
S1 Ag4 Ag6 52.23(4) . . y
S1 Ag4 S2 139.26(4) . . y
S1 Ag4 O7 97.67(12) . . y
S2 Ag4 Ag1 111.19(3) . . y
S2 Ag4 Ag2 52.75(3) . . y
S2 Ag4 Ag6 106.62(4) . . y
S2 Ag4 O7 104.13(12) . . y
O3 Ag4 Ag1 144.78(14) . . y
O3 Ag4 Ag2 144.08(14) . . y
O3 Ag4 Ag6 82.39(16) . . y
O3 Ag4 S1 107.93(14) . . y
O3 Ag4 S2 101.66(14) . . y
O3 Ag4 O7 100.0(2) . . y
O7 Ag4 Ag1 60.51(13) . . y
O7 Ag4 Ag2 68.52(12) . . y
O7 Ag4 Ag6 147.98(11) . . y
S2 Ag5 Ag1 87.92(4) 3_767 . y
S3 Ag5 Ag1 47.13(3) . . y
S3 Ag5 S2 111.35(5) . 3_767 y
N2 Ag5 Ag1 106.2(3) . . y
N2 Ag5 S2 118.1(3) . 3_767 y
N2 Ag5 S3 122.2(3) . . y
N2A Ag5 Ag1 128.9(3) . . y
N2A Ag5 S3 127.9(3) . . y
S1 Ag6 Ag4 52.38(3) . . y
S1 Ag6 S3 115.23(5) . 3_767 y
S3 Ag6 Ag4 95.14(3) 3_767 . y
N3 Ag6 Ag4 155.92(15) . . y
N3 Ag6 S1 112.82(16) . . y
N3 Ag6 S3 108.89(15) . 3_767 y
Ag1 S1 Ag4 73.85(4) . . ?
Ag1 S1 Ag6 136.47(5) . . ?
Ag3 S1 Ag1 75.42(5) . . ?
Ag3 S1 Ag4 135.39(5) . . ?
Ag3 S1 Ag6 107.75(6) . . ?
Ag6 S1 Ag4 75.39(4) . . ?
C1 S1 Ag1 107.15(19) . . ?
C1 S1 Ag3 107.54(19) . . ?
C1 S1 Ag4 111.93(19) . . ?
C1 S1 Ag6 112.56(19) . . ?
Ag2 S2 Ag4 73.59(4) . . ?
Ag2 S2 Ag5 136.09(6) . 3_767 ?
Ag3 S2 Ag2 79.19(5) 3_767 . ?
Ag3 S2 Ag4 137.02(6) 3_767 . ?
Ag3 S2 Ag5 87.23(5) 3_767 3_767 ?
Ag5 S2 Ag4 89.88(5) 3_767 . ?
C26 S2 Ag2 108.6(2) . . ?
C26 S2 Ag3 106.4(2) . 3_767 ?
C26 S2 Ag4 113.5(2) . . ?
C26 S2 Ag5 115.3(2) . 3_767 ?
Ag1 S3 Ag2 75.82(4) . . ?
Ag1 S3 Ag5 84.60(5) . . ?
Ag1 S3 Ag6 141.15(5) . 3_767 ?
Ag2 S3 Ag5 140.07(6) . . ?
Ag2 S3 Ag6 85.81(5) . 3_767 ?
Ag5 S3 Ag6 88.38(5) . 3_767 ?
C29 S3 Ag1 112.5(2) . . ?
C29 S3 Ag2 108.1(2) . . ?
C29 S3 Ag5 111.5(2) . . ?
C29 S3 Ag6 105.7(2) . 3_767 ?
C36 O1 Ag1 122.2(5) . . ?
C31 O3 Ag4 116.5(5) . . ?
C33 O5 Ag2 116.3(5) . . ?
Ag4 O7 H7A 134.1 . . ?
Ag4 O7 H7B 120.9 . . ?
H7A O7 H7B 104.5 . . ?
C13 N1 Ag3 121.8(5) . . ?
C13 N1 C17 118.5(6) . . ?
C17 N1 Ag3 117.5(5) . . ?
C20 N2 Ag5 131.4(10) . . ?
C20 N2 C24 115.9(12) . . ?
C24 N2 Ag5 112.4(9) . . ?
C4 N3 Ag6 115.3(5) . . ?
C8 N3 Ag6 125.2(6) . . ?
C8 N3 C4 118.8(7) . . ?
S1 C1 H1 108.0 . . ?
C2 C1 S1 110.1(4) . . ?
C2 C1 H1 108.0 . . ?
C2 C1 C3 113.5(5) . . ?
C3 C1 S1 109.2(4) . . ?
C3 C1 H1 108.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 H4 117.8 . . ?
N3 C4 C5 124.4(8) . . ?
C5 C4 H4 117.8 . . ?
C4 C5 H5 121.3 . . ?
C6 C5 C4 117.3(10) . . ?
C6 C5 H5 121.3 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(10) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(9) . . ?
C8 C7 H7 120.3 . . ?
N3 C8 C7 120.1(10) . . ?
N3 C8 C9 120.3(8) . . ?
C7 C8 C9 117.3(9) . . ?
C8 C9 H9A 113.3 . . ?
C8 C9 H9B 113.3 . . ?
H9A C9 H9B 110.6 . . ?
C10 C9 C8 92.1(9) . . ?
C10 C9 H9A 113.3 . . ?
C10 C9 H9B 113.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C11 C12 C13 113.4(9) . . ?
H12A C12 H12B 107.7 . . ?
H12C C12 H12D 107.6 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C13 C12 H12C 108.6 . . ?
C13 C12 H12D 108.6 . . ?
C11A C12 H12C 108.6 . . ?
C11A C12 H12D 108.6 . . ?
C11A C12 C13 114.6(15) . . ?
N1 C13 C12 117.0(6) . . ?
N1 C13 C14 121.6(8) . . ?
C14 C13 C12 121.4(7) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(8) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(8) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 117.1(8) . . ?
C17 C16 H16 121.5 . . ?
N1 C17 C16 123.2(8) . . ?
N1 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
C18 C19 H19A 108.1 . . ?
C18 C19 H19B 108.1 . . ?
C18 C19 C20 117.0(14) . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
N2 C20 C19 114.5(11) . . ?
N2 C20 C21 124.3(15) . . ?
C21 C20 C19 121.2(13) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.3(15) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(14) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 121.9 . . ?
C24 C23 C22 116.2(16) . . ?
C24 C23 H23 121.9 . . ?
N2 C24 C23 125.0(15) . . ?
N2 C24 H24 117.5 . . ?
C23 C24 H24 117.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
S2 C26 H26 106.6 . . ?
C25 C26 S2 111.4(5) . . ?
C25 C26 H26 106.6 . . ?
C25 C26 C27 114.6(7) . . ?
C27 C26 S2 110.4(4) . . ?
C27 C26 H26 106.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
S3 C29 H29 107.4 . . ?
C28 C29 S3 111.6(5) . . ?
C28 C29 H29 107.4 . . ?
C28 C29 C30 113.7(6) . . ?
C30 C29 S3 108.9(4) . . ?
C30 C29 H29 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 C32 112.1(10) . . ?
O4 C31 O3 128.7(8) . . ?
O4 C31 C32 119.1(11) . . ?
F1 C32 C31 107.7(11) . . ?
F2 C32 F1 105.9(13) . . ?
F2 C32 F3 110.3(13) . . ?
F2 C32 C31 119.0(11) . . ?
F3 C32 F1 101.3(11) . . ?
F3 C32 C31 111.1(9) . . ?
F1A C32 C31 126.2(17) . . ?
F1A C32 F3A 106.9(18) . . ?
F3A C32 C31 113.3(14) . . ?
F2A C32 C31 101.7(14) . . ?
F2A C32 F1A 105(2) . . ?
F2A C32 F3A 100.0(19) . . ?
O5 C33 O6 129.1(8) . . ?
O5 C33 C34 114.1(8) . . ?
O6 C33 C34 116.7(8) . . ?
F4 C34 C33 109.5(9) . . ?
F5 C34 F4 98.0(10) . . ?
F5 C34 C33 112.8(10) . . ?
F6 C34 F4 108.4(11) . . ?
F6 C34 F5 110.6(11) . . ?
F6 C34 C33 115.9(9) . . ?
F6A C34 C33 118.2(12) . . ?
F6A C34 F5A 103.2(15) . . ?
F4A C34 C33 120.1(14) . . ?
F4A C34 F6A 105.4(15) . . ?
F4A C34 F5A 98.9(15) . . ?
F5A C34 C33 108.0(10) . . ?
F7 C35 C36 110.5(8) . . ?
F8 C35 F7 99.0(10) . . ?
F8 C35 C36 112.6(8) . . ?
F9 C35 F7 104.2(11) . . ?
F9 C35 F8 109.6(11) . . ?
F9 C35 C36 118.8(11) . . ?
F8A C35 C36 121.0(13) . . ?
F8A C35 F7A 112.3(19) . . ?
F8A C35 F9A 105.3(18) . . ?
F7A C35 C36 110.3(13) . . ?
F7A C35 F9A 100.9(14) . . ?
F9A C35 C36 104.5(11) . . ?
O1 C36 C35 115.1(8) . . ?
O2 C36 O1 130.2(7) . . ?
O2 C36 C35 114.7(8) . . ?
C20A N2A Ag5 128.9(10) . . ?
C20A N2A C24A 117.5(12) . . ?
C24A N2A Ag5 111.3(9) . . ?
N2A C20A C21A 124.4(15) . . ?
N2A C20A C19A 114.9(12) . . ?
C21A C20A C19A 120.7(14) . . ?
C20A C21A H21A 120.8 . . ?
C22A C21A C20A 118.5(16) . . ?
C22A C21A H21A 120.8 . . ?
C21A C22A H22A 120.8 . . ?
C21A C22A C23A 118.5(14) . . ?
C23A C22A H22A 120.8 . . ?
C22A C23A H23A 120.6 . . ?
C24A C23A C22A 118.9(16) . . ?
C24A C23A H23A 120.6 . . ?
N2A C24A C23A 121.8(15) . . ?
N2A C24A H24A 119.1 . . ?
C23A C24A H24A 119.1 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C19A C18A H18D 109.5 . . ?
C19A C18A H18E 109.5 . . ?
C19A C18A H18F 109.5 . . ?
C20A C19A H19C 108.1 . . ?
C20A C19A H19D 108.1 . . ?
C18A C19A C20A 116.8(15) . . ?
C18A C19A H19C 108.1 . . ?
C18A C19A H19D 108.1 . . ?
H19C C19A H19D 107.3 . . ?
C12 C11A H11D 109.5 . . ?
C12 C11A H11E 109.5 . . ?
C12 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 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 C1 C2 -86.0(5) . . . . ?
Ag1 S1 C1 C3 148.7(4) . . . . ?
Ag1 S3 C29 C28 -4.5(6) . . . . ?
Ag1 S3 C29 C30 -130.9(4) . . . . ?
Ag1 O1 C36 O2 -14.9(12) . . . . ?
Ag1 O1 C36 C35 164.9(5) . . . . ?
Ag2 S2 C26 C25 83.5(6) . . . . ?
Ag2 S2 C26 C27 -147.9(5) . . . . ?
Ag2 S3 C29 C28 -86.2(5) . . . . ?
Ag2 S3 C29 C30 147.4(4) . . . . ?
Ag2 O5 C33 O6 -13.6(13) . . . . ?
Ag2 O5 C33 C34 165.0(6) . . . . ?
Ag3 S1 C1 C2 -165.7(4) . . . . ?
Ag3 S1 C1 C3 69.0(4) . . . . ?
Ag3 S2 C26 C25 167.4(5) 3_767 . . . ?
Ag3 S2 C26 C27 -64.1(6) 3_767 . . . ?
Ag3 N1 C13 C12 -18.5(9) . . . . ?
Ag3 N1 C13 C14 163.1(6) . . . . ?
Ag3 N1 C17 C16 -163.2(6) . . . . ?
Ag4 S1 C1 C2 -6.9(5) . . . . ?
Ag4 S1 C1 C3 -132.2(4) . . . . ?
Ag4 S2 C26 C25 3.8(6) . . . . ?
Ag4 S2 C26 C27 132.4(5) . . . . ?
Ag4 O3 C31 O4 -10.4(13) . . . . ?
Ag4 O3 C31 C32 168.0(6) . . . . ?
Ag5 S2 C26 C25 -97.9(5) 3_767 . . . ?
Ag5 S2 C26 C27 30.7(6) 3_767 . . . ?
Ag5 S3 C29 C28 88.6(5) . . . . ?
Ag5 S3 C29 C30 -37.9(5) . . . . ?
Ag5 N2 C20 C19 -10(3) . . . . ?
Ag5 N2 C20 C21 171.2(16) . . . . ?
Ag5 N2 C24 C23 -177.4(15) . . . . ?
Ag5 N2A C20A C21A -156.4(18) . . . . ?
Ag5 N2A C20A C19A 22(3) . . . . ?
Ag5 N2A C24A C23A 165.2(15) . . . . ?
Ag6 S1 C1 C2 75.8(5) . . . . ?
Ag6 S1 C1 C3 -49.5(5) . . . . ?
Ag6 S3 C29 C28 -176.9(5) 3_767 . . . ?
Ag6 S3 C29 C30 56.7(5) 3_767 . . . ?
Ag6 N3 C4 C5 -172.2(7) . . . . ?
Ag6 N3 C8 C7 168.7(9) . . . . ?
Ag6 N3 C8 C9 6.4(14) . . . . ?
F7 C35 C36 O1 41.8(11) . . . . ?
F7 C35 C36 O2 -138.3(9) . . . . ?
F8 C35 C36 O1 -67.9(13) . . . . ?
F8 C35 C36 O2 112.0(12) . . . . ?
F9 C35 C36 O1 162.1(12) . . . . ?
F9 C35 C36 O2 -18.0(15) . . . . ?
O3 C31 C32 F1 173.6(10) . . . . ?
O3 C31 C32 F2 53.3(19) . . . . ?
O3 C31 C32 F3 -76.3(14) . . . . ?
O3 C31 C32 F1A -156(2) . . . . ?
O3 C31 C32 F3A -21(2) . . . . ?
O3 C31 C32 F2A 85.5(19) . . . . ?
O4 C31 C32 F1 -7.8(15) . . . . ?
O4 C31 C32 F2 -128.1(16) . . . . ?
O4 C31 C32 F3 102.3(14) . . . . ?
O4 C31 C32 F1A 23(3) . . . . ?
O4 C31 C32 F3A 157.7(18) . . . . ?
O4 C31 C32 F2A -95.9(19) . . . . ?
O5 C33 C34 F4 61.6(12) . . . . ?
O5 C33 C34 F5 169.6(11) . . . . ?
O5 C33 C34 F6 -61.4(14) . . . . ?
O5 C33 C34 F6A -4(2) . . . . ?
O5 C33 C34 F4A 126.9(17) . . . . ?
O5 C33 C34 F5A -120.9(14) . . . . ?
O6 C33 C34 F4 -119.5(11) . . . . ?
O6 C33 C34 F5 -11.5(14) . . . . ?
O6 C33 C34 F6 117.4(13) . . . . ?
O6 C33 C34 F6A 174.5(17) . . . . ?
O6 C33 C34 F4A -54.2(19) . . . . ?
O6 C33 C34 F5A 57.9(15) . . . . ?
N1 C13 C14 C15 -2.1(12) . . . . ?
N2 C20 C21 C22 0(4) . . . . ?
N3 C4 C5 C6 3.0(16) . . . . ?
N3 C8 C9 C10 -108.2(11) . . . . ?
C4 N3 C8 C7 -1.0(16) . . . . ?
C4 N3 C8 C9 -163.4(8) . . . . ?
C4 C5 C6 C7 -2.1(19) . . . . ?
C5 C6 C7 C8 0(2) . . . . ?
C6 C7 C8 N3 2(2) . . . . ?
C6 C7 C8 C9 164.7(12) . . . . ?
C7 C8 C9 C10 89.0(12) . . . . ?
C8 N3 C4 C5 -1.5(13) . . . . ?
C11 C12 C13 N1 -115.2(13) . . . . ?
C11 C12 C13 C14 63.2(14) . . . . ?
C12 C13 C14 C15 179.5(8) . . . . ?
C13 N1 C17 C16 0.2(11) . . . . ?
C13 C14 C15 C16 3.1(13) . . . . ?
C14 C15 C16 C17 -2.5(13) . . . . ?
C15 C16 C17 N1 0.8(12) . . . . ?
C17 N1 C13 C12 178.9(7) . . . . ?
C17 N1 C13 C14 0.5(11) . . . . ?
C18 C19 C20 N2 156.8(18) . . . . ?
C18 C19 C20 C21 -25(3) . . . . ?
C19 C20 C21 C22 -178.9(19) . . . . ?
C20 N2 C24 C23 -3(3) . . . . ?
C20 C21 C22 C23 8(3) . . . . ?
C21 C22 C23 C24 -12(3) . . . . ?
C22 C23 C24 N2 9(3) . . . . ?
C24 N2 C20 C19 176.2(15) . . . . ?
C24 N2 C20 C21 -2(3) . . . . ?
N2A C20A C21A C22A -5(4) . . . . ?
N2A C20A C19A C18A 160.2(19) . . . . ?
C20A N2A C24A C23A 1(3) . . . . ?
C20A C21A C22A C23A -1(3) . . . . ?
C21A C20A C19A C18A -22(3) . . . . ?
C21A C22A C23A C24A 7(3) . . . . ?
C22A C23A C24A N2A -7(3) . . . . ?
C24A N2A C20A C21A 5(3) . . . . ?
C24A N2A C20A C19A -177.3(17) . . . . ?
C19A C20A C21A C22A 178(2) . . . . ?
C11A C12 C13 N1 -169(2) . . . . ?
C11A C12 C13 C14 10(2) . . . . ?
F8A C35 C36 O1 -9(2) . . . . ?
F8A C35 C36 O2 171(2) . . . . ?
F7A C35 C36 O1 124.8(15) . . . . ?
F7A C35 C36 O2 -55.3(16) . . . . ?
F9A C35 C36 O1 -127.5(13) . . . . ?
F9A C35 C36 O2 52.4(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p21n
_database_code_depnum_ccdc_archive 'CCDC 2108274'
loop_
_audit_author_name
_audit_author_address
'Hua-Tian Shi'
;Anhui University of Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H82 Ag12 F18 N6 O12 S6, 4(H2 O)'
_chemical_formula_sum            'C66 H90 Ag12 F18 N6 O16 S6'
_chemical_formula_weight         3052.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.933(3)
_cell_length_b                   28.031(8)
_cell_length_c                   15.304(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.596(4)
_cell_angle_gamma                90
_cell_volume                     5061(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7018
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.664
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26145
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5977
_reflns_number_total             8899
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.105
_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     732
_refine_ls_number_reflns         8899
_refine_ls_number_restraints     876
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.051
_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)+(0.0627P)²+19.5220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1551
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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, All O(H,H) groups
2. Restrained distances
 C28-C29
 2.47 with sigma of 0.02
 N1-C2 = C2-C3 = C3-C4 = C4-C5 = C5-C6 = C6-N1
 1.39 with sigma of 0.01
 N1-C3 = C3-C5 = C5-N1 = C2-C4 = C4-C6 = C6-C2
 2.39 with sigma of 0.01
 F1-F2 = F2-F3 = F3-F1 = F4-F5 = F5-F6 = F6-F4 = F7-F8 = F8-F9 = F9-F7
 2.13 with sigma of 0.01
 C22-C24 \\sim C22A-C24A
 with sigma of 0.02
 C21-C24 \\sim C21A-C24A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.04
 F7-C36 \\sim F7A-C36
 with sigma of 0.02
 F5-C26 \\sim F5A-C26
 with sigma of 0.02
 F9-C36 \\sim F9A-C36
 with sigma of 0.02
 F4-C26 \\sim F4A-C26
 with sigma of 0.02
 F8-C36 \\sim F8A-C36
 with sigma of 0.02
 F6-C26 \\sim F6A-C26
 with sigma of 0.02
 C27-C30 \\sim C27A-C30A
 with sigma of 0.02
 S7-C27 \\sim S7-C27A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 S7-C30 \\sim S7-C30A
 with sigma of 0.04
 C27-C28 \\sim C27A-C28A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.02
 S8-C21 \\sim S8-C21A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 S8-C22 \\sim S8-C22A
 with sigma of 0.04
 F1-C20 \\sim F1A-C20
 with sigma of 0.02
 F3-C20 \\sim F3A-C20
 with sigma of 0.02
 F2-C20 \\sim F2A-C20
 with sigma of 0.02
3. Restrained planarity
 N1, C2, C3, C4, C5, C6
 with sigma of 0.1
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C2 \\sim C10 \\sim C9 \\sim C4 \\sim C6 \\sim C3 \\sim C11 \\sim C8 \\sim C5
\\sim C12 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20
\\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28
\\sim C29 \\sim C31 \\sim C32 \\sim C33 \\sim C36 \\sim C30 \\sim C34 \\sim C35
\\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C21A \\sim C22A \\sim C23A
\\sim C24A: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
6. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(2)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30A)=1-FVAR(3)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30)=FVAR(3)
 Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23D)=
 Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(4)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(4)
 Sof(F2A)=Sof(F3A)=Sof(F1A)=1-FVAR(5)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(5)
7.a Free rotating group:
 O7(H7A,H7B), O6(H6A,H6B)
7.b Ternary CH refined with riding coordinates:
 C22(H22), C32(H32), C30(H30), C30A(H30A), C22A(H22A)
7.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C27(H27A,H27B), C31(H31A,H31B), C27A(H27C,H27D), C21A(H21C,
 H21D)
7.d Me refined with riding coordinates:
 C24A(H24D,H24E,H24F)
7.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C9(H9), C4(H4), C6(H6), C3(H3), C11(H11), C5(H5), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
7.f Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C28A(H28D,H28E,H28F),
 C29A(H29D,H29E,H29F), C23A(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.17284(6) 1.01485(2) 0.60760(4) 0.0605(2) Uani 1 1 d . U . . .
Ag2 Ag 0.16705(7) 0.96174(2) 0.44210(4) 0.0682(2) Uani 1 1 d . U . . .
Ag3 Ag 0.12509(8) 1.06416(3) 0.43495(5) 0.0793(3) Uani 1 1 d . U . . .
Ag4 Ag 0.07490(8) 0.93293(4) 0.72083(6) 0.0983(3) Uani 1 1 d . U . . .
Ag5 Ag 0.06945(8) 0.86448(3) 0.50451(7) 0.1045(3) Uani 1 1 d . U . . .
Ag6 Ag 0.02002(9) 1.07278(3) 0.72102(6) 0.1007(3) Uani 1 1 d . U . . .
S7 S 0.10736(18) 1.09749(7) 0.58210(14) 0.0576(5) Uani 1 1 d D U . . .
S8 S 0.18736(17) 0.92795(7) 0.59215(14) 0.0548(5) Uani 1 1 d D U . . .
S9 S 0.08069(19) 1.00567(8) 0.30971(14) 0.0600(5) Uani 1 1 d . U . . .
F1 F 0.3847(19) 0.8077(7) 0.3673(15) 0.184(11) Uani 0.63(5) 1 d D U P A 1
F2 F 0.317(2) 0.8309(10) 0.2380(12) 0.203(14) Uani 0.63(5) 1 d D U P A 1
F3 F 0.4581(17) 0.8669(7) 0.309(2) 0.184(13) Uani 0.63(5) 1 d D U P A 1
F4 F 0.453(2) 1.0089(6) 0.898(2) 0.179(15) Uani 0.51(5) 1 d D U P B 1
F5 F 0.371(2) 1.0726(11) 0.9302(17) 0.191(15) Uani 0.51(5) 1 d D U P B 1
F6 F 0.484(2) 1.0744(13) 0.8356(17) 0.179(18) Uani 0.51(5) 1 d D U P B 1
F7 F 0.0888(17) 1.2185(11) 0.225(2) 0.185(17) Uani 0.51(4) 1 d D U P C 1
F8 F 0.235(4) 1.1769(10) 0.212(2) 0.210(18) Uani 0.51(4) 1 d D U P C 1
F9 F 0.233(3) 1.2198(11) 0.3258(19) 0.209(19) Uani 0.51(4) 1 d D U P C 1
O1 O 0.3113(6) 0.9177(3) 0.3781(5) 0.090(2) Uani 1 1 d . U . . .
O2 O 0.1844(7) 0.8608(3) 0.3617(5) 0.108(3) Uani 1 1 d . U . . .
O3 O 0.2026(7) 1.1267(3) 0.3564(6) 0.107(2) Uani 1 1 d . U . . .
O4 O 0.3333(6) 1.0266(3) 0.7222(4) 0.0869(19) Uani 1 1 d . U . . .
O5 O 0.2127(7) 1.0378(4) 0.8156(5) 0.124(3) Uani 1 1 d . U . . .
O10 O 0.0278(8) 1.1489(3) 0.3106(7) 0.122(3) Uani 1 1 d . U . . .
N1 N 0.1591(7) 0.9047(3) 0.8520(5) 0.094(2) Uani 1 1 d D U . . .
N2 N 0.0876(8) 0.7843(3) 0.5117(7) 0.092(2) Uani 1 1 d . U . . .
N3 N 0.0252(8) 1.1281(4) 0.8287(6) 0.092(2) Uani 1 1 d . U . . .
C2 C 0.2273(11) 0.9341(4) 0.9085(8) 0.156(3) Uani 1 1 d D U . . .
H2 H 0.235044 0.966032 0.894003 0.188 Uiso 1 1 calc R U . . .
C10 C 0.0741(15) 0.6883(5) 0.5015(11) 0.143(3) Uani 1 1 d . U . . .
H10 H 0.065164 0.655353 0.497936 0.172 Uiso 1 1 calc R U . . .
C9 C 0.0543(14) 0.7117(5) 0.5761(11) 0.140(3) Uani 1 1 d . U . . .
H9 H 0.035945 0.694440 0.623860 0.168 Uiso 1 1 calc R U . . .
C4 C 0.2728(14) 0.8696(5) 1.0076(8) 0.173(4) Uani 1 1 d D U . . .
H4 H 0.312609 0.857609 1.059866 0.208 Uiso 1 1 calc R U . . .
C6 C 0.1430(13) 0.8583(4) 0.8753(8) 0.160(3) Uani 1 1 d D U . . .
H6 H 0.091839 0.839102 0.839310 0.193 Uiso 1 1 calc R U . . .
C3 C 0.2846(13) 0.9163(5) 0.9868(8) 0.175(4) Uani 1 1 d D U . . .
H3 H 0.330981 0.936239 1.025108 0.209 Uiso 1 1 calc R U . . .
C11 C 0.1047(14) 0.7111(5) 0.4365(12) 0.140(3) Uani 1 1 d . U . . .
H11 H 0.121407 0.695336 0.386566 0.169 Uiso 1 1 calc R U . . .
C8 C 0.0612(14) 0.7602(5) 0.5807(11) 0.136(3) Uani 1 1 d . U . . .
C5 C 0.2031(15) 0.8401(4) 0.9526(9) 0.172(4) Uani 1 1 d D U . . .
H5 H 0.196185 0.808065 0.967011 0.206 Uiso 1 1 calc R U . . .
C12 C 0.1118(13) 0.7599(5) 0.4441(11) 0.133(3) Uani 1 1 d . U . . .
H12 H 0.135569 0.776781 0.397846 0.160 Uiso 1 1 calc R U . . .
C14 C 0.0908(14) 1.1225(6) 0.9053(10) 0.141(3) Uani 1 1 d . U . . .
H14 H 0.128132 1.093543 0.916579 0.169 Uiso 1 1 calc R U . . .
C15 C 0.1065(15) 1.1566(6) 0.9681(10) 0.149(3) Uani 1 1 d . U . . .
H15 H 0.153270 1.150857 1.021328 0.179 Uiso 1 1 calc R U . . .
C16 C 0.0542(15) 1.1987(6) 0.9534(11) 0.150(3) Uani 1 1 d . U . . .
H16 H 0.066601 1.222926 0.995247 0.180 Uiso 1 1 calc R U . . .
C17 C -0.0154(15) 1.2055(6) 0.8784(10) 0.147(3) Uani 1 1 d . U . . .
H17 H -0.054352 1.234101 0.867636 0.177 Uiso 1 1 calc R U . . .
C18 C -0.0291(14) 1.1695(5) 0.8170(10) 0.140(3) Uani 1 1 d . U . . .
H18 H -0.078595 1.174352 0.764800 0.168 Uiso 1 1 calc R U . . .
C19 C 0.2760(10) 0.8789(4) 0.3570(8) 0.090(3) Uani 1 1 d . U . . .
C20 C 0.3658(14) 0.8465(6) 0.3155(12) 0.129(3) Uani 1 1 d D U . . .
C21 C 0.3405(11) 0.9145(9) 0.619(3) 0.095(3) Uani 0.656(11) 1 d D U P D 1
H21A H 0.381124 0.932171 0.579662 0.114 Uiso 0.656(11) 1 calc R U P D 1
H21B H 0.367238 0.925367 0.679082 0.114 Uiso 0.656(11) 1 calc R U P D 1
C22 C 0.3675(13) 0.8628(6) 0.6131(13) 0.101(3) Uani 0.656(11) 1 d D U P D 1
H22 H 0.327114 0.849532 0.558005 0.121 Uiso 0.656(11) 1 calc R U P D 1
C23 C 0.3213(17) 0.8379(7) 0.6980(14) 0.114(4) Uani 0.656(11) 1 d D U P D 1
H23A H 0.364203 0.849647 0.751796 0.171 Uiso 0.656(11) 1 calc R U P D 1
H23B H 0.329971 0.803906 0.695101 0.171 Uiso 0.656(11) 1 calc R U P D 1
H23C H 0.242684 0.845563 0.696887 0.171 Uiso 0.656(11) 1 calc R U P D 1
C24 C 0.4926(14) 0.8563(7) 0.6161(15) 0.119(4) Uani 0.656(11) 1 d D U P D 1
H24A H 0.521912 0.881700 0.584003 0.178 Uiso 0.656(11) 1 calc R U P D 1
H24B H 0.506993 0.826282 0.589864 0.178 Uiso 0.656(11) 1 calc R U P D 1
H24C H 0.528975 0.856889 0.676471 0.178 Uiso 0.656(11) 1 calc R U P D 1
C25 C 0.3076(10) 1.0368(4) 0.7939(7) 0.086(2) Uani 1 1 d . U . . .
C26 C 0.4068(11) 1.0487(5) 0.8651(8) 0.102(3) Uani 1 1 d D U . . .
C27 C 0.2351(17) 1.1345(7) 0.594(2) 0.115(4) Uani 0.545(13) 1 d D U P E 1
H27A H 0.276588 1.128865 0.652422 0.137 Uiso 0.545(13) 1 calc R U P E 1
H27B H 0.282055 1.122985 0.551822 0.137 Uiso 0.545(13) 1 calc R U P E 1
C28 C 0.197(2) 1.1958(10) 0.6844(17) 0.137(4) Uani 0.545(13) 1 d D U P E 1
H28A H 0.222036 1.227096 0.703770 0.205 Uiso 0.545(13) 1 calc R U P E 1
H28B H 0.236555 1.172340 0.723050 0.205 Uiso 0.545(13) 1 calc R U P E 1
H28C H 0.117002 1.193010 0.685357 0.205 Uiso 0.545(13) 1 calc R U P E 1
C29 C 0.3185(19) 1.2129(8) 0.5752(17) 0.133(5) Uani 0.545(13) 1 d D U P E 1
H29A H 0.365258 1.214540 0.631864 0.199 Uiso 0.545(13) 1 calc R U P E 1
H29B H 0.297126 1.244564 0.555293 0.199 Uiso 0.545(13) 1 calc R U P E 1
H29C H 0.359989 1.197924 0.533521 0.199 Uiso 0.545(13) 1 calc R U P E 1
C31 C 0.2000(10) 1.0167(5) 0.2472(7) 0.113(3) Uani 1 1 d . U . . .
H31A H 0.255219 1.036811 0.282795 0.136 Uiso 1 1 calc R U . . .
H31B H 0.236579 0.986467 0.238936 0.136 Uiso 1 1 calc R U . . .
C32 C 0.1695(11) 1.0388(6) 0.1621(8) 0.128(4) Uani 1 1 d . U . . .
H32 H 0.128515 1.068187 0.171770 0.153 Uiso 1 1 calc R U . . .
C33 C 0.0933(15) 1.0098(7) 0.0999(10) 0.164(5) Uani 1 1 d . U . . .
H33A H 0.076874 1.026270 0.044449 0.246 Uiso 1 1 calc R U . . .
H33B H 0.024106 1.004314 0.123276 0.246 Uiso 1 1 calc R U . . .
H33C H 0.128816 0.979825 0.091157 0.246 Uiso 1 1 calc R U . . .
C36 C 0.1757(12) 1.1938(5) 0.2689(9) 0.112(3) Uani 1 1 d D U . . .
C30 C 0.224(3) 1.1869(8) 0.5820(17) 0.124(4) Uani 0.545(13) 1 d D U P E 1
H30 H 0.159485 1.195722 0.537119 0.149 Uiso 0.545(13) 1 calc R U P E 1
C34 C 0.2747(13) 1.0536(7) 0.1244(9) 0.156(5) Uani 1 1 d . U . . .
H34A H 0.310698 1.025776 0.104670 0.234 Uiso 1 1 calc R U . . .
H34B H 0.326175 1.069533 0.169143 0.234 Uiso 1 1 calc R U . . .
H34C H 0.253770 1.074767 0.075348 0.234 Uiso 1 1 calc R U . . .
C35 C 0.1303(11) 1.1522(4) 0.3168(8) 0.089(3) Uani 1 1 d . U . . .
F4A F 0.390(3) 1.0351(16) 0.9410(12) 0.19(2) Uani 0.49(5) 1 d D U P B 2
F5A F 0.421(3) 1.0954(7) 0.863(3) 0.195(18) Uani 0.49(5) 1 d D U P B 2
F6A F 0.5072(15) 1.0370(13) 0.8460(19) 0.151(16) Uani 0.49(5) 1 d D U P B 2
F7A F 0.144(5) 1.2354(7) 0.302(3) 0.24(3) Uani 0.49(4) 1 d D U P C 2
F8A F 0.143(3) 1.1963(15) 0.1861(14) 0.195(19) Uani 0.49(4) 1 d D U P C 2
F9A F 0.2794(17) 1.2007(13) 0.279(2) 0.160(15) Uani 0.49(4) 1 d D U P C 2
C27A C 0.231(2) 1.1352(9) 0.622(3) 0.115(4) Uani 0.455(13) 1 d D U P E 2
H27C H 0.258501 1.126657 0.682434 0.138 Uiso 0.455(13) 1 calc R U P E 2
H27D H 0.290425 1.127810 0.586999 0.138 Uiso 0.455(13) 1 calc R U P E 2
C28A C 0.312(2) 1.2057(10) 0.696(2) 0.131(5) Uani 0.455(13) 1 d D U P E 2
H28D H 0.285615 1.233804 0.722299 0.196 Uiso 0.455(13) 1 calc R U P E 2
H28E H 0.378133 1.213322 0.669849 0.196 Uiso 0.455(13) 1 calc R U P E 2
H28F H 0.329598 1.181451 0.739595 0.196 Uiso 0.455(13) 1 calc R U P E 2
C29A C 0.127(2) 1.2118(10) 0.640(2) 0.132(5) Uani 0.455(13) 1 d D U P E 2
H29D H 0.157778 1.238848 0.674190 0.199 Uiso 0.455(13) 1 calc R U P E 2
H29E H 0.083724 1.192682 0.674687 0.199 Uiso 0.455(13) 1 calc R U P E 2
H29F H 0.079464 1.222675 0.587792 0.199 Uiso 0.455(13) 1 calc R U P E 2
C30A C 0.211(3) 1.1862(9) 0.617(2) 0.118(4) Uani 0.455(13) 1 d D U P E 2
H30A H 0.227358 1.197764 0.560306 0.141 Uiso 0.455(13) 1 calc R U P E 2
C21A C 0.3412(15) 0.9156(17) 0.617(5) 0.096(3) Uani 0.344(11) 1 d D U P D 2
H21C H 0.366617 0.903379 0.563769 0.116 Uiso 0.344(11) 1 calc R U P D 2
H21D H 0.380779 0.945350 0.632037 0.116 Uiso 0.344(11) 1 calc R U P D 2
C22A C 0.373(2) 0.8810(10) 0.690(2) 0.103(4) Uani 0.344(11) 1 d D U P D 2
H22A H 0.333362 0.888528 0.739548 0.124 Uiso 0.344(11) 1 calc R U P D 2
C23A C 0.510(2) 0.8859(12) 0.719(3) 0.113(5) Uani 0.344(11) 1 d D U P D 2
H23D H 0.546322 0.857633 0.702306 0.169 Uiso 0.344(11) 1 calc R U P D 2
H23E H 0.525885 0.889851 0.782161 0.169 Uiso 0.344(11) 1 calc R U P D 2
H23F H 0.536772 0.913117 0.690655 0.169 Uiso 0.344(11) 1 calc R U P D 2
C24A C 0.345(3) 0.8310(11) 0.657(3) 0.110(5) Uani 0.344(11) 1 d D U P D 2
H24D H 0.365480 0.808835 0.704970 0.166 Uiso 0.344(11) 1 calc R U P D 2
H24E H 0.264689 0.828642 0.637196 0.166 Uiso 0.344(11) 1 calc R U P D 2
H24F H 0.385547 0.823613 0.609729 0.166 Uiso 0.344(11) 1 calc R U P D 2
O7 O 0.5064(8) 1.0244(4) 0.6241(6) 0.120(3) Uani 1 1 d G . . . .
H7A H 0.469318 1.028996 0.666591 0.180 Uiso 1 1 d G U . . .
H7B H 0.563488 1.042744 0.634996 0.180 Uiso 1 1 d G U . . .
O6 O 0.3528(6) 1.0323(4) 0.4691(6) 0.110(3) Uani 1 1 d G . . . .
H6A H 0.404759 1.036253 0.512981 0.165 Uiso 1 1 d G U . . .
H6B H 0.387911 1.025129 0.426574 0.165 Uiso 1 1 d G U . . .
F2A F 0.362(5) 0.868(2) 0.238(2) 0.25(3) Uani 0.37(5) 1 d D U P A 2
F3A F 0.455(3) 0.850(2) 0.372(4) 0.24(3) Uani 0.37(5) 1 d D U P A 2
F1A F 0.312(5) 0.8052(13) 0.303(5) 0.25(3) Uani 0.37(5) 1 d 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 Ag2 2.9297(11) . y
Ag1 Ag3 2.9606(11) . y
Ag1 Ag4 3.2012(12) . y
Ag1 Ag6 3.1498(12) . y
Ag1 S7 2.457(2) . y
Ag1 S8 2.456(2) . y
Ag1 O4 2.418(6) . y
Ag2 Ag3 2.9135(12) . y
Ag2 Ag5 3.1678(13) . y
Ag2 Ag6 3.2381(13) 3_576 y
Ag2 S8 2.462(2) . y
Ag2 S9 2.462(2) . y
Ag2 O1 2.440(6) . y
Ag3 Ag4 3.1119(13) 3_576 y
Ag3 Ag5 3.3002(14) 3_576 y
Ag3 S7 2.476(2) . y
Ag3 S9 2.518(2) . y
Ag3 O3 2.389(7) . y
Ag4 S8 2.547(2) . y
Ag4 S9 2.524(2) 3_576 y
Ag4 N1 2.251(7) . y
Ag5 S7 2.551(2) 3_576 y
Ag5 S8 2.526(2) . y
Ag5 N2 2.258(9) . y
Ag6 S7 2.598(2) . y
Ag6 S9 2.516(3) 3_576 y
Ag6 N3 2.258(9) . y
S7 C27 1.831(15) . ?
S7 C27A 1.840(16) . ?
S8 C21 1.851(12) . ?
S8 C21A 1.851(17) . ?
S9 C31 1.856(10) . ?
F1 C20 1.34(2) . ?
F2 C20 1.32(2) . ?
F3 C20 1.257(19) . ?
F4 C26 1.307(18) . ?
F5 C26 1.324(18) . ?
F6 C26 1.304(19) . ?
F7 C36 1.339(19) . ?
F8 C36 1.295(19) . ?
F9 C36 1.256(19) . ?
O1 C19 1.191(13) . ?
O2 C19 1.217(13) . ?
O3 C35 1.210(13) . ?
O4 C25 1.217(12) . ?
O5 C25 1.227(13) . ?
O10 C35 1.215(13) . ?
N1 C2 1.371(8) . ?
N1 C6 1.368(8) . ?
N2 C8 1.331(16) . ?
N2 C12 1.308(16) . ?
N3 C14 1.318(16) . ?
N3 C18 1.328(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.367(19) . ?
C10 C11 1.280(18) . ?
C9 H9 0.9300 . ?
C9 C8 1.363(18) . ?
C4 H4 0.9300 . ?
C4 C3 1.360(8) . ?
C4 C5 1.371(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.387(8) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.375(18) . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.348(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.34(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.33(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.606(17) . ?
C20 F2A 1.32(3) . ?
C20 F3A 1.27(2) . ?
C20 F1A 1.32(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.49(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.64(2) . ?
C22 C24 1.50(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.521(15) . ?
C26 F4A 1.27(2) . ?
C26 F5A 1.32(2) . ?
C26 F6A 1.32(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C30 1.48(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C30 1.66(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.36(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.440(16) . ?
C32 H32 0.9800 . ?
C32 C33 1.46(2) . ?
C32 C34 1.515(18) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C36 C35 1.520(16) . ?
C36 F7A 1.35(2) . ?
C36 F8A 1.27(2) . ?
C36 F9A 1.24(2) . ?
C30 H30 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C30A 1.45(2) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C28A C30A 1.66(3) . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C29A C30A 1.32(3) . ?
C30A H30A 0.9800 . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C21A C22A 1.48(3) . ?
C22A H22A 0.9800 . ?
C22A C23A 1.63(3) . ?
C22A C24A 1.51(3) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8495 . ?
O6 H6A 0.8504 . ?
O6 H6B 0.8496 . ?

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
Ag2 Ag1 Ag3 59.29(3) . . y
Ag2 Ag1 Ag4 98.05(3) . . y
Ag2 Ag1 Ag6 142.90(3) . . y
Ag3 Ag1 Ag4 141.33(3) . . y
Ag3 Ag1 Ag6 101.60(3) . . y
Ag6 Ag1 Ag4 77.48(3) . . y
S7 Ag1 Ag2 112.08(6) . . y
S7 Ag1 Ag3 53.41(5) . . y
S7 Ag1 Ag4 128.98(6) . . y
S7 Ag1 Ag6 53.49(6) . . y
S8 Ag1 Ag2 53.54(5) . . y
S8 Ag1 Ag3 112.59(6) . . y
S8 Ag1 Ag4 51.49(5) . . y
S8 Ag1 Ag6 128.26(6) . . y
S8 Ag1 S7 160.92(8) . . y
O4 Ag1 Ag2 127.59(17) . . y
O4 Ag1 Ag3 127.55(19) . . y
O4 Ag1 Ag4 91.08(19) . . y
O4 Ag1 Ag6 89.49(17) . . y
O4 Ag1 S7 100.67(19) . . y
O4 Ag1 S8 98.36(19) . . y
Ag1 Ag2 Ag5 97.99(3) . . y
Ag1 Ag2 Ag6 137.97(4) . 3_576 y
Ag3 Ag2 Ag1 60.89(2) . . y
Ag3 Ag2 Ag5 142.24(4) . . y
Ag3 Ag2 Ag6 99.83(3) . 3_576 y
Ag5 Ag2 Ag6 74.52(3) . 3_576 y
S8 Ag2 Ag1 53.34(5) . . y
S8 Ag2 Ag3 113.99(6) . . y
S8 Ag2 Ag5 51.47(5) . . y
S8 Ag2 Ag6 124.36(6) . 3_576 y
S9 Ag2 Ag1 114.22(6) . . y
S9 Ag2 Ag3 55.09(6) . . y
S9 Ag2 Ag5 123.45(6) . . y
S9 Ag2 Ag6 50.16(6) . 3_576 y
S9 Ag2 S8 158.56(8) . . y
O1 Ag2 Ag1 132.66(19) . . y
O1 Ag2 Ag3 127.70(18) . . y
O1 Ag2 Ag5 89.91(18) . . y
O1 Ag2 Ag6 89.16(19) . 3_576 y
O1 Ag2 S8 101.70(19) . . y
O1 Ag2 S9 99.0(2) . . y
Ag1 Ag3 Ag4 135.99(4) . 3_576 y
Ag1 Ag3 Ag5 94.71(3) . 3_576 y
Ag2 Ag3 Ag1 59.83(2) . . y
Ag2 Ag3 Ag4 99.35(3) . 3_576 y
Ag2 Ag3 Ag5 135.31(4) . 3_576 y
Ag4 Ag3 Ag5 73.03(3) 3_576 3_576 y
S7 Ag3 Ag1 52.83(5) . . y
S7 Ag3 Ag2 112.04(6) . . y
S7 Ag3 Ag4 121.79(6) . 3_576 y
S7 Ag3 Ag5 49.96(5) . 3_576 y
S7 Ag3 S9 154.32(8) . . y
S9 Ag3 Ag1 111.46(6) . . y
S9 Ag3 Ag2 53.30(5) . . y
S9 Ag3 Ag4 51.97(6) . 3_576 y
S9 Ag3 Ag5 122.12(6) . 3_576 y
O3 Ag3 Ag1 139.0(2) . . y
O3 Ag3 Ag2 131.7(2) . . y
O3 Ag3 Ag4 84.6(2) . 3_576 y
O3 Ag3 Ag5 92.1(2) . 3_576 y
O3 Ag3 S7 105.8(2) . . y
O3 Ag3 S9 98.5(2) . . y
Ag3 Ag4 Ag1 82.34(3) 3_576 . y
S8 Ag4 Ag1 48.98(5) . . y
S8 Ag4 Ag3 80.88(6) . 3_576 y
S9 Ag4 Ag1 74.25(6) 3_576 . y
S9 Ag4 Ag3 51.80(5) 3_576 3_576 y
S9 Ag4 S8 110.63(7) 3_576 . y
N1 Ag4 Ag1 125.8(2) . . y
N1 Ag4 Ag3 151.8(2) . 3_576 y
N1 Ag4 S8 117.0(2) . . y
N1 Ag4 S9 128.6(2) . 3_576 y
Ag2 Ag5 Ag3 82.45(3) . 3_576 y
S7 Ag5 Ag2 78.26(6) 3_576 . y
S7 Ag5 Ag3 47.99(5) 3_576 3_576 y
S8 Ag5 Ag2 49.69(5) . . y
S8 Ag5 Ag3 77.49(6) . 3_576 y
S8 Ag5 S7 109.47(7) . 3_576 y
N2 Ag5 Ag2 146.5(3) . . y
N2 Ag5 Ag3 131.0(3) . 3_576 y
N2 Ag5 S7 120.4(2) . 3_576 y
N2 Ag5 S8 129.3(2) . . y
Ag1 Ag6 Ag2 79.06(3) . 3_576 y
S7 Ag6 Ag1 49.48(5) . . y
S7 Ag6 Ag2 76.31(6) . 3_576 y
S9 Ag6 Ag1 75.30(6) 3_576 . y
S9 Ag6 Ag2 48.69(5) 3_576 3_576 y
S9 Ag6 S7 108.60(7) 3_576 . y
N3 Ag6 Ag1 143.3(2) . . y
N3 Ag6 Ag2 135.1(3) . 3_576 y
N3 Ag6 S7 116.3(3) . . y
N3 Ag6 S9 134.2(3) . 3_576 y
Ag1 S7 Ag3 73.76(6) . . ?
Ag1 S7 Ag5 134.04(9) . 3_576 ?
Ag1 S7 Ag6 77.03(7) . . ?
Ag3 S7 Ag5 82.05(7) . 3_576 ?
Ag3 S7 Ag6 137.98(9) . . ?
Ag5 S7 Ag6 97.75(8) 3_576 . ?
C27 S7 Ag1 106.2(8) . . ?
C27 S7 Ag3 96.9(9) . . ?
C27 S7 Ag5 115.2(9) . 3_576 ?
C27 S7 Ag6 120.0(10) . . ?
C27A S7 Ag1 105.6(10) . . ?
C27A S7 Ag3 110.0(12) . . ?
C27A S7 Ag6 106.5(13) . . ?
Ag1 S8 Ag2 73.12(6) . . ?
Ag1 S8 Ag4 79.54(7) . . ?
Ag1 S8 Ag5 135.08(9) . . ?
Ag2 S8 Ag4 135.25(9) . . ?
Ag2 S8 Ag5 78.84(7) . . ?
Ag5 S8 Ag4 97.65(8) . . ?
C21 S8 Ag1 105.2(9) . . ?
C21 S8 Ag2 104.2(10) . . ?
C21 S8 Ag4 116.9(13) . . ?
C21 S8 Ag5 115.4(12) . . ?
C21A S8 Ag1 104.4(17) . . ?
C21A S8 Ag2 102.6(19) . . ?
C21A S8 Ag4 118(2) . . ?
C21A S8 Ag5 116(2) . . ?
Ag2 S9 Ag3 71.61(6) . . ?
Ag2 S9 Ag4 134.39(9) . 3_576 ?
Ag2 S9 Ag6 81.15(7) . 3_576 ?
Ag3 S9 Ag4 76.24(7) . 3_576 ?
Ag6 S9 Ag3 138.73(9) 3_576 . ?
Ag6 S9 Ag4 104.11(9) 3_576 3_576 ?
C31 S9 Ag2 104.4(4) . . ?
C31 S9 Ag3 101.2(5) . . ?
C31 S9 Ag4 113.0(4) . 3_576 ?
C31 S9 Ag6 115.5(5) . 3_576 ?
C19 O1 Ag2 109.2(7) . . ?
C35 O3 Ag3 112.6(8) . . ?
C25 O4 Ag1 114.0(7) . . ?
C2 N1 Ag4 119.6(6) . . ?
C6 N1 Ag4 120.3(6) . . ?
C6 N1 C2 120.1(6) . . ?
C8 N2 Ag5 120.8(9) . . ?
C12 N2 Ag5 120.9(9) . . ?
C12 N2 C8 117.9(11) . . ?
C14 N3 Ag6 121.0(9) . . ?
C14 N3 C18 115.9(11) . . ?
C18 N3 Ag6 122.9(9) . . ?
N1 C2 H2 120.0 . . ?
N1 C2 C3 120.0(7) . . ?
C3 C2 H2 120.0 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 120.9(16) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.4(15) . . ?
C8 C9 H9 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
N1 C6 H6 120.1 . . ?
N1 C6 C5 119.8(7) . . ?
C5 C6 H6 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(7) . . ?
C4 C3 H3 120.1 . . ?
C10 C11 H11 121.5 . . ?
C10 C11 C12 116.9(16) . . ?
C12 C11 H11 121.5 . . ?
N2 C8 C9 119.0(14) . . ?
C4 C5 C6 119.3(7) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N2 C12 C11 124.7(14) . . ?
N2 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
N3 C14 H14 118.3 . . ?
N3 C14 C15 123.4(15) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(16) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(15) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(15) . . ?
C18 C17 H17 120.5 . . ?
N3 C18 C17 123.0(14) . . ?
N3 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
O1 C19 O2 130.4(11) . . ?
O1 C19 C20 113.1(11) . . ?
O2 C19 C20 116.4(11) . . ?
F1 C20 C19 106.8(16) . . ?
F2 C20 F1 105.9(13) . . ?
F2 C20 C19 108.2(16) . . ?
F3 C20 F1 109.9(16) . . ?
F3 C20 F2 111.0(16) . . ?
F3 C20 C19 114.6(15) . . ?
F2A C20 C19 99(3) . . ?
F3A C20 C19 103(3) . . ?
F3A C20 F2A 119(4) . . ?
F3A C20 F1A 120(4) . . ?
F1A C20 C19 102(2) . . ?
F1A C20 F2A 109(3) . . ?
S8 C21 H21A 108.9 . . ?
S8 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 S8 113.6(17) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22 109.9 . . ?
C21 C22 C23 105.1(19) . . ?
C21 C22 C24 109.9(15) . . ?
C23 C22 H22 109.9 . . ?
C24 C22 H22 109.9 . . ?
C24 C22 C23 112.1(14) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 O5 128.1(10) . . ?
O4 C25 C26 115.0(11) . . ?
O5 C25 C26 117.0(11) . . ?
F4 C26 F5 108.0(13) . . ?
F4 C26 C25 109.0(14) . . ?
F5 C26 C25 110.2(17) . . ?
F6 C26 F4 109.0(14) . . ?
F6 C26 F5 107.8(15) . . ?
F6 C26 C25 112.9(16) . . ?
F4A C26 C25 112.3(17) . . ?
F4A C26 F5A 111(2) . . ?
F4A C26 F6A 114(2) . . ?
F5A C26 C25 106.9(18) . . ?
F6A C26 C25 115.1(14) . . ?
F6A C26 F5A 97(2) . . ?
S7 C27 H27A 107.5 . . ?
S7 C27 H27B 107.5 . . ?
H27A C27 H27B 107.0 . . ?
C30 C27 S7 119.3(16) . . ?
C30 C27 H27A 107.5 . . ?
C30 C27 H27B 107.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
S9 C31 H31A 108.4 . . ?
S9 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 S9 115.4(9) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32 106.8 . . ?
C31 C32 C33 113.5(15) . . ?
C31 C32 C34 110.5(12) . . ?
C33 C32 H32 106.8 . . ?
C33 C32 C34 112.0(12) . . ?
C34 C32 H32 106.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F7 C36 C35 109.4(16) . . ?
F8 C36 F7 108.2(13) . . ?
F8 C36 C35 108.5(17) . . ?
F9 C36 F7 110.1(16) . . ?
F9 C36 F8 112.8(16) . . ?
F9 C36 C35 108(2) . . ?
F7A C36 C35 110.0(16) . . ?
F8A C36 C35 116.5(19) . . ?
F8A C36 F7A 106(2) . . ?
F9A C36 C35 119.0(18) . . ?
F9A C36 F7A 99(3) . . ?
F9A C36 F8A 105(2) . . ?
C27 C30 C28 93.4(18) . . ?
C27 C30 H30 112.5 . . ?
C28 C30 H30 112.5 . . ?
C29 C30 C27 118(3) . . ?
C29 C30 C28 105.7(16) . . ?
C29 C30 H30 112.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 O10 128.9(11) . . ?
O3 C35 C36 114.5(11) . . ?
O10 C35 C36 116.6(12) . . ?
S7 C27A H27C 108.4 . . ?
S7 C27A H27D 108.4 . . ?
H27C C27A H27D 107.4 . . ?
C30A C27A S7 115.7(16) . . ?
C30A C27A H27C 108.4 . . ?
C30A C27A H27D 108.4 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C30A C28A H28D 109.5 . . ?
C30A C28A H28E 109.5 . . ?
C30A C28A H28F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C30A C29A H29D 109.5 . . ?
C30A C29A H29E 109.5 . . ?
C30A C29A H29F 109.5 . . ?
C27A C30A C28A 101(2) . . ?
C27A C30A H30A 108.3 . . ?
C28A C30A H30A 108.3 . . ?
C29A C30A C27A 131(3) . . ?
C29A C30A C28A 97(2) . . ?
C29A C30A H30A 108.3 . . ?
S8 C21A H21C 108.7 . . ?
S8 C21A H21D 108.7 . . ?
H21C C21A H21D 107.6 . . ?
C22A C21A S8 114(2) . . ?
C22A C21A H21C 108.7 . . ?
C22A C21A H21D 108.7 . . ?
C21A C22A H22A 110.1 . . ?
C21A C22A C23A 106.6(19) . . ?
C21A C22A C24A 110(3) . . ?
C23A C22A H22A 110.1 . . ?
C24A C22A H22A 110.1 . . ?
C24A C22A C23A 110(2) . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
H7A O7 H7B 104.6 . . ?
H6A O6 H6B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O4 0.85 1.94 2.730(11) 153.5 . yes
O7 H7B O1 0.85 1.90 2.719(11) 162.7 3_676 yes
O6 H6A O7 0.85 1.96 2.781(14) 160.8 . yes
O6 H6B O7 0.85 2.10 2.846(13) 146.2 3_676 yes

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 S7 C27 C30 179.9(19) . . . . ?
Ag1 S7 C27A C30A -177(2) . . . . ?
Ag1 S8 C21 C22 -180(2) . . . . ?
Ag1 S8 C21A C22A 124(4) . . . . ?
Ag1 O4 C25 O5 6.6(17) . . . . ?
Ag1 O4 C25 C26 -174.9(8) . . . . ?
Ag2 S8 C21 C22 -104(2) . . . . ?
Ag2 S8 C21A C22A -161(4) . . . . ?
Ag2 S9 C31 C32 175.1(11) . . . . ?
Ag2 O1 C19 O2 1.5(18) . . . . ?
Ag2 O1 C19 C20 -178.9(9) . . . . ?
Ag3 S7 C27 C30 105(2) . . . . ?
Ag3 S7 C27A C30A 105(3) . . . . ?
Ag3 S9 C31 C32 -111.3(12) . . . . ?
Ag3 O3 C35 O10 -2.3(18) . . . . ?
Ag3 O3 C35 C36 177.6(8) . . . . ?
Ag4 S8 C21 C22 95(3) . . . . ?
Ag4 S8 C21A C22A 38(5) . . . . ?
Ag4 S9 C31 C32 -31.6(14) 3_576 . . . ?
Ag4 N1 C2 C3 -176.2(9) . . . . ?
Ag4 N1 C6 C5 174.2(13) . . . . ?
Ag5 S7 C27 C30 20(2) 3_576 . . . ?
Ag5 S7 C27A C30A 13(3) 3_576 . . . ?
Ag5 S8 C21 C22 -19(3) . . . . ?
Ag5 S8 C21A C22A -77(5) . . . . ?
Ag5 N2 C8 C9 168.7(12) . . . . ?
Ag5 N2 C12 C11 -167.8(13) . . . . ?
Ag6 S7 C27 C30 -96(2) . . . . ?
Ag6 S7 C27A C30A -96(3) . . . . ?
Ag6 S9 C31 C32 88.2(13) 3_576 . . . ?
Ag6 N3 C14 C15 172.6(14) . . . . ?
Ag6 N3 C18 C17 -172.0(14) . . . . ?
S7 C27 C30 C28 82(2) . . . . ?
S7 C27 C30 C29 -168(2) . . . . ?
S7 C27A C30A C28A 155(2) . . . . ?
S7 C27A C30A C29A 45(5) . . . . ?
S8 C21 C22 C23 -72(3) . . . . ?
S8 C21 C22 C24 167.4(18) . . . . ?
S8 C21A C22A C23A -165(4) . . . . ?
S8 C21A C22A C24A 76(5) . . . . ?
S9 C31 C32 C33 -62.8(17) . . . . ?
S9 C31 C32 C34 170.4(12) . . . . ?
F7 C36 C35 O3 178(2) . . . . ?
F7 C36 C35 O10 -2(2) . . . . ?
F8 C36 C35 O3 60(3) . . . . ?
F8 C36 C35 O10 -120(3) . . . . ?
F9 C36 C35 O3 -62(3) . . . . ?
F9 C36 C35 O10 118(2) . . . . ?
O1 C19 C20 F1 120.3(18) . . . . ?
O1 C19 C20 F2 -126(2) . . . . ?
O1 C19 C20 F3 -2(3) . . . . ?
O1 C19 C20 F2A -72(4) . . . . ?
O1 C19 C20 F3A 51(4) . . . . ?
O1 C19 C20 F1A 176(4) . . . . ?
O2 C19 C20 F1 -60(2) . . . . ?
O2 C19 C20 F2 54(2) . . . . ?
O2 C19 C20 F3 178(2) . . . . ?
O2 C19 C20 F2A 107(4) . . . . ?
O2 C19 C20 F3A -130(4) . . . . ?
O2 C19 C20 F1A -4(4) . . . . ?
O4 C25 C26 F4 -81(2) . . . . ?
O4 C25 C26 F5 161.2(19) . . . . ?
O4 C25 C26 F6 41(2) . . . . ?
O4 C25 C26 F4A -146(3) . . . . ?
O4 C25 C26 F5A 93(2) . . . . ?
O4 C25 C26 F6A -13(3) . . . . ?
O5 C25 C26 F4 98(2) . . . . ?
O5 C25 C26 F5 -20(2) . . . . ?
O5 C25 C26 F6 -141(2) . . . . ?
O5 C25 C26 F4A 33(3) . . . . ?
O5 C25 C26 F5A -88(2) . . . . ?
O5 C25 C26 F6A 165(2) . . . . ?
N1 C2 C3 C4 -0.1(18) . . . . ?
N1 C6 C5 C4 4(3) . . . . ?
N3 C14 C15 C16 0(3) . . . . ?
C2 N1 C6 C5 -5(2) . . . . ?
C10 C9 C8 N2 0(3) . . . . ?
C10 C11 C12 N2 -1(3) . . . . ?
C9 C10 C11 C12 -3(3) . . . . ?
C6 N1 C2 C3 3.4(15) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C11 C10 C9 C8 3(3) . . . . ?
C8 N2 C12 C11 5(2) . . . . ?
C5 C4 C3 C2 -1(3) . . . . ?
C12 N2 C8 C9 -4(2) . . . . ?
C14 N3 C18 C17 3(2) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C15 C16 C17 C18 -2(3) . . . . ?
C16 C17 C18 N3 -1(3) . . . . ?
C18 N3 C14 C15 -2(2) . . . . ?
F7A C36 C35 O3 -118(3) . . . . ?
F7A C36 C35 O10 62(3) . . . . ?
F8A C36 C35 O3 122(3) . . . . ?
F8A C36 C35 O10 -58(3) . . . . ?
F9A C36 C35 O3 -5(3) . . . . ?
F9A C36 C35 O10 175(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20210318hl_02_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2108272'
loop_
_audit_author_name
_audit_author_address
'Hua-Tian Shi'
;Anhui University of Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C66 H84 Ag12 F18 N6 O12 S6, 0.45[C4H8O], 0.55[C4H8O]'
_chemical_formula_sum            'C70 H92 Ag12 F18 N6 O13 S6'
_chemical_formula_weight         3054.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'

_cell_length_a                   20.625(5)
_cell_length_b                   20.625(5)
_cell_length_c                   40.283(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14840(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    2.533
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1249 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.7595.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            30715
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5356
_reflns_number_total             7591
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7591
_refine_ls_number_restraints     706
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.073
_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)+(0.0356P)²+21.9868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Restrained distances
 C17-C16A \\sim C17-C16B
 with sigma of 0.02
 C64-F6 \\sim C64-F6A
 with sigma of 0.02
 C64-F4 \\sim C64-F4A
 with sigma of 0.02
 C64-F5 \\sim C64-F5A
 with sigma of 0.02
 C66-F8 \\sim C66-F8A
 with sigma of 0.02
 C66-F9 \\sim C66-F9A
 with sigma of 0.02
 C66-F7 \\sim C66-F7A
 with sigma of 0.02
3. Rigid bond restraints
 C16A, C16B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F9A, F8, F8A, F7, F7A, F9, F5, F6A, F6, F5A, F4, F4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(1)
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=FVAR(1)
 Sof(F6A)=Sof(F5A)=Sof(F4A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C51(H51A,H51B)
7.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C13(H13), C15(H15), C18(H18), C20(H20)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C16B(H16A,H16B,H16C), C21(H21A,H21B,
 H21C), C46(H46A,H46B,H46C), C52(H52A,H52B,H52C), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag3 Ag 0.33700(2) 0.52334(2) 0.42966(2) 0.05530(9) Uani 1 1 d . . . . .
Ag4 Ag 0.27536(2) 0.53596(2) 0.49743(2) 0.06256(10) Uani 1 1 d . . . . .
Ag5 Ag 0.18774(2) 0.51878(2) 0.42619(2) 0.05592(9) Uani 1 1 d . . . . .
Ag11 Ag 0.39821(2) 0.60874(2) 0.35611(2) 0.06430(10) Uani 1 1 d . . . . .
C8 C 0.2479(3) 0.5369(3) 0.57723(13) 0.0948(15) Uani 1 1 d . U . . .
H8A H 0.293979 0.583762 0.575996 0.142 Uiso 1 1 calc R U . . .
H8B H 0.226455 0.531228 0.598923 0.142 Uiso 1 1 calc R U . . .
H8C H 0.213645 0.535812 0.560837 0.142 Uiso 1 1 calc R U . . .
C9 C 0.2631(2) 0.4739(2) 0.57089(10) 0.0624(8) Uani 1 1 d . U . . .
C10 C 0.2665(2) 0.4303(3) 0.59594(11) 0.0722(10) Uani 1 1 d . U . . .
H10 H 0.257533 0.438759 0.617682 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2829(2) 0.3743(3) 0.58960(12) 0.0744(10) Uani 1 1 d . U . . .
C12 C 0.2948(2) 0.3640(2) 0.55710(12) 0.0757(10) Uani 1 1 d . U . . .
H12 H 0.306335 0.327152 0.551461 0.091 Uiso 1 1 calc R U . . .
C13 C 0.2898(2) 0.4077(2) 0.53291(11) 0.0676(9) Uani 1 1 d . U . . .
H13 H 0.297347 0.399057 0.510976 0.081 Uiso 1 1 calc R U . . .
C14 C 0.2883(3) 0.3272(3) 0.61696(14) 0.1078(18) Uani 1 1 d . U . . .
H14A H 0.275761 0.278948 0.608303 0.162 Uiso 1 1 calc R U . . .
H14B H 0.254196 0.321233 0.634472 0.162 Uiso 1 1 calc R U . . .
H14C H 0.338494 0.351506 0.625506 0.162 Uiso 1 1 calc R U . . .
C15 C 0.5671(3) 0.6126(3) 0.28698(13) 0.0856(12) Uani 1 1 d . U . . .
H15 H 0.615912 0.622823 0.290449 0.103 Uiso 1 1 calc R U . . .
C16B C 0.5726(17) 0.5895(16) 0.2236(5) 0.115(4) Uani 0.55(5) 1 d D U P A 2
H16A H 0.626217 0.618608 0.225095 0.172 Uiso 0.55(5) 1 calc R U P A 2
H16B H 0.555810 0.606430 0.205073 0.172 Uiso 0.55(5) 1 calc R U P A 2
H16C H 0.557712 0.537673 0.220563 0.172 Uiso 0.55(5) 1 calc R U P A 2
C17 C 0.5379(3) 0.5985(3) 0.25561(13) 0.0853(11) Uani 1 1 d D U . . .
C18 C 0.4649(3) 0.5824(3) 0.25259(11) 0.0814(11) Uani 1 1 d . U . . .
H18 H 0.442491 0.571541 0.231741 0.098 Uiso 1 1 calc R U . . .
C19 C 0.4238(3) 0.5821(2) 0.28001(10) 0.0672(9) Uani 1 1 d . U . . .
C20 C 0.5249(2) 0.6115(2) 0.31306(12) 0.0741(10) Uani 1 1 d . U . . .
H20 H 0.546228 0.621152 0.334125 0.089 Uiso 1 1 calc R U . . .
C21 C 0.3442(3) 0.5638(3) 0.27748(13) 0.0926(14) Uani 1 1 d . U . . .
H21A H 0.311657 0.511394 0.281706 0.139 Uiso 1 1 calc R U . . .
H21B H 0.334832 0.575627 0.255585 0.139 Uiso 1 1 calc R U . . .
H21C H 0.334810 0.592559 0.293522 0.139 Uiso 1 1 calc R U . . .
C45 C 0.1047(2) 0.5366(2) 0.49776(11) 0.0632(10) Uani 1 1 d . U . . .
H45A H 0.106999 0.558492 0.519340 0.076 Uiso 1 1 calc R U . . .
H45B H 0.069184 0.542870 0.484307 0.076 Uiso 1 1 calc R U . . .
C46 C 0.0767(2) 0.4556(2) 0.50205(14) 0.0888(15) Uani 1 1 d . U . . .
H46A H 0.068083 0.432169 0.480671 0.133 Uiso 1 1 calc R U . . .
H46B H 0.030620 0.433434 0.514341 0.133 Uiso 1 1 calc R U . . .
H46C H 0.113099 0.448700 0.513938 0.133 Uiso 1 1 calc R U . . .
C51 C 0.2255(2) 0.4369(2) 0.35814(10) 0.0607(9) Uani 1 1 d . U . . .
H51A H 0.178853 0.404731 0.369582 0.073 Uiso 1 1 calc R U . . .
H51B H 0.213639 0.441891 0.335328 0.073 Uiso 1 1 calc R U . . .
C52 C 0.2721(3) 0.4010(3) 0.35849(14) 0.0949(16) Uani 1 1 d . U . . .
H52A H 0.318000 0.431990 0.346778 0.142 Uiso 1 1 calc R U . . .
H52B H 0.245503 0.352955 0.347897 0.142 Uiso 1 1 calc R U . . .
H52C H 0.283148 0.394757 0.381025 0.142 Uiso 1 1 calc R U . . .
C63 C 0.4710(2) 0.5103(2) 0.40112(11) 0.0625(8) Uani 1 1 d . U . . .
C64 C 0.5065(3) 0.4666(3) 0.38673(14) 0.0791(9) Uani 1 1 d D U . . .
C65 C 0.1758(2) 0.3674(2) 0.44866(11) 0.0621(8) Uani 1 1 d . U . . .
C66 C 0.1377(3) 0.2837(3) 0.45696(17) 0.0930(11) Uani 1 1 d D U . . .
F4 F 0.5554(3) 0.5023(4) 0.36271(16) 0.1200(19) Uani 0.796(6) 1 d D U P B 1
F5 F 0.4589(3) 0.3996(3) 0.37652(19) 0.133(2) Uani 0.796(6) 1 d D U P B 1
F6 F 0.5477(3) 0.4568(3) 0.40988(12) 0.1143(15) Uani 0.796(6) 1 d D U P B 1
F7 F 0.1693(3) 0.2683(3) 0.48242(17) 0.140(2) Uani 0.801(7) 1 d D U P C 1
F8 F 0.1436(4) 0.2465(2) 0.43148(16) 0.145(2) Uani 0.801(7) 1 d D U P C 1
F9 F 0.0660(2) 0.2502(3) 0.4616(2) 0.137(2) Uani 0.801(7) 1 d D U P C 1
N2 N 0.45453(19) 0.59747(17) 0.31014(8) 0.0604(7) Uani 1 1 d . U . . .
N6 N 0.27461(16) 0.46244(18) 0.53921(8) 0.0568(7) Uani 1 1 d . U . . .
O5 O 0.13513(16) 0.38690(15) 0.43512(8) 0.0754(8) Uani 1 1 d . U . . .
O6 O 0.24241(16) 0.40342(16) 0.45602(8) 0.0784(8) Uani 1 1 d . U . . .
O7 O 0.41662(17) 0.47260(17) 0.41906(8) 0.0813(9) Uani 1 1 d . U . . .
O8 O 0.50122(17) 0.57692(16) 0.39360(8) 0.0767(8) Uani 1 1 d . U . . .
S5 S 0.27133(5) 0.52922(5) 0.37779(2) 0.0448(2) Uani 1 1 d . U . . .
S6 S 0.19717(5) 0.58770(4) 0.47825(2) 0.04336(19) Uani 1 1 d . U . . .
C16A C 0.5952(16) 0.610(2) 0.2288(6) 0.110(5) Uani 0.45(5) 1 d D U P A 1
H16D H 0.624911 0.662862 0.223947 0.165 Uiso 0.45(5) 1 calc R U P A 1
H16E H 0.569666 0.583767 0.209117 0.165 Uiso 0.45(5) 1 calc R U P A 1
H16F H 0.627089 0.592125 0.236642 0.165 Uiso 0.45(5) 1 calc R U P A 1
F6A F 0.4886(13) 0.4043(9) 0.4024(5) 0.110(3) Uani 0.204(6) 1 d D U P B 2
F5A F 0.4677(11) 0.4383(12) 0.3575(4) 0.106(3) Uani 0.204(6) 1 d D U P B 2
F4A F 0.5721(9) 0.5007(17) 0.3748(7) 0.106(4) Uani 0.204(6) 1 d D U P B 2
F7A F 0.0921(12) 0.2780(9) 0.4835(5) 0.116(4) Uani 0.199(7) 1 d D U P C 2
F8A F 0.1792(13) 0.2564(14) 0.4631(7) 0.121(4) Uani 0.199(7) 1 d D U P C 2
F9A F 0.0844(14) 0.2423(11) 0.4372(6) 0.132(4) Uani 0.199(7) 1 d D U P C 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
Ag3 Ag4 3.0768(7) . ?
Ag3 Ag5 2.9922(8) 2_665 ?
Ag3 Ag5 3.0358(8) . ?
Ag3 Ag11 3.3543(7) . ?
Ag3 O6 2.495(3) . ?
Ag3 O7 2.386(3) . ?
Ag3 S5 2.5258(10) . ?
Ag3 S6 2.5765(10) 2_665 ?
Ag4 Ag5 3.3146(7) . ?
Ag4 N6 2.260(3) . ?
Ag4 S6 2.5671(10) 2_665 ?
Ag4 S6 2.4613(10) . ?
Ag5 Ag11 3.2119(7) 3_565 ?
Ag5 O5 2.399(3) . ?
Ag5 O8 2.506(3) 3_565 ?
Ag5 S5 2.5395(10) . ?
Ag5 S6 2.4858(10) . ?
Ag11 N2 2.259(3) . ?
Ag11 S5 2.4512(10) . ?
Ag11 S5 2.5401(10) 2_665 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.502(6) . ?
C9 C10 1.377(6) . ?
C9 N6 1.340(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(6) . ?
C11 C12 1.369(6) . ?
C11 C14 1.510(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(6) . ?
C13 H13 0.9300 . ?
C13 N6 1.338(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C17 1.367(7) . ?
C15 C20 1.357(6) . ?
C16B H16A 0.9600 . ?
C16B H16B 0.9600 . ?
C16B H16C 0.9600 . ?
C16B C17 1.532(11) . ?
C17 C18 1.376(7) . ?
C17 C16A 1.527(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(6) . ?
C19 C21 1.493(6) . ?
C19 N2 1.332(5) . ?
C20 H20 0.9300 . ?
C20 N2 1.336(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.479(6) . ?
C45 S6 1.832(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.477(6) . ?
C51 S5 1.830(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C63 C64 1.530(6) . ?
C63 O7 1.230(5) . ?
C63 O8 1.230(5) . ?
C64 F4 1.323(6) . ?
C64 F5 1.298(6) . ?
C64 F6 1.344(6) . ?
C64 F6A 1.309(13) . ?
C64 F5A 1.378(13) . ?
C64 F4A 1.267(16) . ?
C65 C66 1.534(6) . ?
C65 O5 1.225(5) . ?
C65 O6 1.227(5) . ?
C66 F7 1.336(7) . ?
C66 F8 1.323(7) . ?
C66 F9 1.296(6) . ?
C66 F7A 1.389(15) . ?
C66 F8A 1.262(16) . ?
C66 F9A 1.278(15) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 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 Ag3 Ag11 143.343(16) . . ?
Ag5 Ag3 Ag4 101.651(12) 2_665 . ?
Ag5 Ag3 Ag4 65.671(12) . . ?
Ag5 Ag3 Ag5 120.842(13) 2_665 . ?
Ag5 Ag3 Ag11 94.885(11) . . ?
Ag5 Ag3 Ag11 60.489(11) 2_665 . ?
O6 Ag3 Ag4 63.58(8) . . ?
O6 Ag3 Ag5 73.18(7) . . ?
O6 Ag3 Ag5 155.09(7) . 2_665 ?
O6 Ag3 Ag11 143.02(7) . . ?
O6 Ag3 S5 103.14(7) . . ?
O6 Ag3 S6 105.26(8) . 2_665 ?
O7 Ag3 Ag4 126.87(8) . . ?
O7 Ag3 Ag5 152.60(8) . . ?
O7 Ag3 Ag5 82.83(8) . 2_665 ?
O7 Ag3 Ag11 84.92(8) . . ?
O7 Ag3 O6 90.56(11) . . ?
O7 Ag3 S5 112.10(9) . . ?
O7 Ag3 S6 97.38(9) . 2_665 ?
S5 Ag3 Ag4 118.41(3) . . ?
S5 Ag3 Ag5 101.59(2) . 2_665 ?
S5 Ag3 Ag5 53.39(2) . . ?
S5 Ag3 Ag11 46.69(2) . . ?
S5 Ag3 S6 138.43(3) . 2_665 ?
S6 Ag3 Ag4 53.12(2) 2_665 . ?
S6 Ag3 Ag5 107.98(2) 2_665 . ?
S6 Ag3 Ag5 52.38(2) 2_665 2_665 ?
S6 Ag3 Ag11 111.72(3) 2_665 . ?
Ag3 Ag4 Ag5 56.570(17) . . ?
N6 Ag4 Ag3 117.93(8) . . ?
N6 Ag4 Ag5 138.81(8) . . ?
N6 Ag4 S6 137.60(8) . . ?
N6 Ag4 S6 104.88(8) . 2_665 ?
S6 Ag4 Ag3 53.40(2) 2_665 . ?
S6 Ag4 Ag3 98.40(3) . . ?
S6 Ag4 Ag5 100.52(2) 2_665 . ?
S6 Ag4 Ag5 48.25(2) . . ?
S6 Ag4 S6 114.54(4) . 2_665 ?
Ag3 Ag5 Ag3 118.729(13) 3_565 . ?
Ag3 Ag5 Ag4 97.413(12) 3_565 . ?
Ag3 Ag5 Ag4 57.759(12) . . ?
Ag3 Ag5 Ag11 98.515(12) . 3_565 ?
Ag3 Ag5 Ag11 65.342(13) 3_565 3_565 ?
Ag11 Ag5 Ag4 141.011(17) 3_565 . ?
O5 Ag5 Ag3 84.54(7) . . ?
O5 Ag5 Ag3 153.70(7) . 3_565 ?
O5 Ag5 Ag4 84.53(8) . . ?
O5 Ag5 Ag11 126.80(8) . 3_565 ?
O5 Ag5 O8 92.00(10) . 3_565 ?
O5 Ag5 S5 96.56(8) . . ?
O5 Ag5 S6 112.56(8) . . ?
O8 Ag5 Ag3 150.06(7) 3_565 . ?
O8 Ag5 Ag3 73.85(7) 3_565 3_565 ?
O8 Ag5 Ag4 151.61(7) 3_565 . ?
O8 Ag5 Ag11 60.30(8) 3_565 3_565 ?
O8 Ag5 S5 98.21(8) 3_565 . ?
S5 Ag5 Ag3 52.97(2) . . ?
S5 Ag5 Ag3 107.17(2) . 3_565 ?
S5 Ag5 Ag4 110.17(3) . . ?
S5 Ag5 Ag11 50.79(2) . 3_565 ?
S6 Ag5 Ag3 98.93(2) . . ?
S6 Ag5 Ag3 55.18(2) . 3_565 ?
S6 Ag5 Ag4 47.62(2) . . ?
S6 Ag5 Ag11 119.20(3) . 3_565 ?
S6 Ag5 O8 109.76(7) . 3_565 ?
S6 Ag5 S5 138.03(3) . . ?
Ag5 Ag11 Ag3 54.168(17) 2_665 . ?
N2 Ag11 Ag3 138.42(8) . . ?
N2 Ag11 Ag5 123.93(9) . 2_665 ?
N2 Ag11 S5 130.92(9) . . ?
N2 Ag11 S5 109.78(8) . 2_665 ?
S5 Ag11 Ag3 97.37(3) 2_665 . ?
S5 Ag11 Ag3 48.58(2) . . ?
S5 Ag11 Ag5 97.46(3) . 2_665 ?
S5 Ag11 Ag5 50.77(2) 2_665 2_665 ?
S5 Ag11 S5 117.13(4) . 2_665 ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C10 C9 C8 122.8(4) . . ?
N6 C9 C8 116.5(4) . . ?
N6 C9 C10 120.7(4) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C14 122.1(5) . . ?
C12 C11 C10 116.5(4) . . ?
C12 C11 C14 121.4(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 118.4 . . ?
N6 C13 C12 123.3(4) . . ?
N6 C13 H13 118.4 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 H15 120.0 . . ?
C20 C15 H15 120.0 . . ?
C20 C15 C17 120.1(5) . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C17 C16B H16A 109.5 . . ?
C17 C16B H16B 109.5 . . ?
C17 C16B H16C 109.5 . . ?
C15 C17 C16B 128.3(14) . . ?
C15 C17 C18 116.5(5) . . ?
C15 C17 C16A 113.2(14) . . ?
C18 C17 C16B 114.8(14) . . ?
C18 C17 C16A 130.0(14) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C21 122.5(4) . . ?
N2 C19 C18 120.4(4) . . ?
N2 C19 C21 117.0(4) . . ?
C15 C20 H20 118.2 . . ?
N2 C20 C15 123.6(5) . . ?
N2 C20 H20 118.2 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C46 C45 S6 114.0(3) . . ?
S6 C45 H45A 108.8 . . ?
S6 C45 H45B 108.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C52 C51 S5 113.0(3) . . ?
S5 C51 H51A 109.0 . . ?
S5 C51 H51B 109.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C63 C64 113.8(4) . . ?
O8 C63 C64 116.1(4) . . ?
O8 C63 O7 130.0(4) . . ?
F4 C64 C63 113.9(5) . . ?
F4 C64 F6 103.2(5) . . ?
F5 C64 C63 114.7(4) . . ?
F5 C64 F4 108.7(6) . . ?
F5 C64 F6 104.9(5) . . ?
F6 C64 C63 110.5(4) . . ?
F6A C64 C63 114.4(9) . . ?
F6A C64 F5A 100.2(13) . . ?
F5A C64 C63 103.1(8) . . ?
F4A C64 C63 120.6(16) . . ?
F4A C64 F6A 115.2(16) . . ?
F4A C64 F5A 98.2(15) . . ?
O5 C65 C66 114.7(4) . . ?
O5 C65 O6 130.7(4) . . ?
O6 C65 C66 114.6(4) . . ?
F7 C66 C65 113.5(5) . . ?
F8 C66 C65 109.9(5) . . ?
F8 C66 F7 105.1(6) . . ?
F9 C66 C65 115.9(5) . . ?
F9 C66 F7 109.0(6) . . ?
F9 C66 F8 102.3(5) . . ?
F7A C66 C65 101.9(8) . . ?
F8A C66 C65 117.7(13) . . ?
F8A C66 F7A 113.3(15) . . ?
F8A C66 F9A 111.9(17) . . ?
F9A C66 C65 113.7(11) . . ?
F9A C66 F7A 95.8(15) . . ?
C19 N2 Ag11 124.3(3) . . ?
C19 N2 C20 117.9(4) . . ?
C20 N2 Ag11 117.7(3) . . ?
C9 N6 Ag4 122.2(3) . . ?
C13 N6 Ag4 119.9(3) . . ?
C13 N6 C9 117.8(3) . . ?
C65 O5 Ag5 116.3(3) . . ?
C65 O6 Ag3 125.5(3) . . ?
C63 O7 Ag3 116.0(3) . . ?
C63 O8 Ag5 122.3(3) . 2_665 ?
Ag3 S5 Ag5 73.64(3) . . ?
Ag3 S5 Ag11 138.35(3) . 3_565 ?
Ag5 S5 Ag11 78.44(3) . 3_565 ?
Ag11 S5 Ag3 84.73(3) . . ?
Ag11 S5 Ag5 141.50(4) . . ?
Ag11 S5 Ag11 99.19(3) . 3_565 ?
C51 S5 Ag3 108.54(14) . . ?
C51 S5 Ag5 105.59(13) . . ?
C51 S5 Ag11 111.41(13) . . ?
C51 S5 Ag11 108.35(13) . 3_565 ?
Ag4 S6 Ag3 73.48(3) 3_565 3_565 ?
Ag4 S6 Ag3 140.61(4) . 3_565 ?
Ag4 S6 Ag4 107.37(4) . 3_565 ?
Ag4 S6 Ag5 84.13(3) . . ?
Ag5 S6 Ag3 72.44(3) . 3_565 ?
Ag5 S6 Ag4 137.24(4) . 3_565 ?
C45 S6 Ag3 107.07(14) . 3_565 ?
C45 S6 Ag4 109.59(13) . . ?
C45 S6 Ag4 108.37(14) . 3_565 ?
C45 S6 Ag5 105.75(15) . . ?
C17 C16A H16D 109.5 . . ?
C17 C16A H16E 109.5 . . ?
C17 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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
C8 C9 C10 C11 -177.9(4) . . . . ?
C8 C9 N6 Ag4 2.1(5) . . . . ?
C8 C9 N6 C13 178.6(4) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C9 C10 C11 C14 178.7(4) . . . . ?
C10 C9 N6 Ag4 -176.9(3) . . . . ?
C10 C9 N6 C13 -0.4(6) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C11 C12 C13 N6 1.0(7) . . . . ?
C12 C13 N6 Ag4 176.0(3) . . . . ?
C12 C13 N6 C9 -0.6(6) . . . . ?
C14 C11 C12 C13 -179.7(4) . . . . ?
C15 C17 C18 C19 1.3(7) . . . . ?
C15 C20 N2 Ag11 -174.7(4) . . . . ?
C15 C20 N2 C19 1.5(7) . . . . ?
C16B C17 C18 C19 174.7(12) . . . . ?
C17 C15 C20 N2 -0.2(7) . . . . ?
C17 C18 C19 C21 -179.1(4) . . . . ?
C17 C18 C19 N2 0.0(7) . . . . ?
C18 C19 N2 Ag11 174.5(3) . . . . ?
C18 C19 N2 C20 -1.3(6) . . . . ?
C20 C15 C17 C16B -173.5(14) . . . . ?
C20 C15 C17 C18 -1.2(7) . . . . ?
C20 C15 C17 C16A 173.5(15) . . . . ?
C21 C19 N2 Ag11 -6.3(5) . . . . ?
C21 C19 N2 C20 177.8(4) . . . . ?
C46 C45 S6 Ag3 128.8(3) . . . 3_565 ?
C46 C45 S6 Ag4 -153.4(3) . . . 3_565 ?
C46 C45 S6 Ag4 -36.5(4) . . . . ?
C46 C45 S6 Ag5 52.8(4) . . . . ?
C52 C51 S5 Ag3 -41.4(4) . . . . ?
C52 C51 S5 Ag5 -119.0(3) . . . . ?
C52 C51 S5 Ag11 50.2(4) . . . . ?
C52 C51 S5 Ag11 158.3(3) . . . 3_565 ?
C64 C63 O7 Ag3 -162.8(3) . . . . ?
C64 C63 O8 Ag5 -160.9(3) . . . 2_665 ?
C66 C65 O5 Ag5 174.4(3) . . . . ?
C66 C65 O6 Ag3 155.4(3) . . . . ?
N6 C9 C10 C11 1.1(6) . . . . ?
O5 C65 C66 F7 -154.0(6) . . . . ?
O5 C65 C66 F8 88.6(6) . . . . ?
O5 C65 C66 F9 -26.7(9) . . . . ?
O5 C65 C66 F7A -72.8(13) . . . . ?
O5 C65 C66 F8A 162.6(16) . . . . ?
O5 C65 C66 F9A 29.0(18) . . . . ?
O5 C65 O6 Ag3 -22.7(7) . . . . ?
O6 C65 C66 F7 27.5(8) . . . . ?
O6 C65 C66 F8 -89.8(6) . . . . ?
O6 C65 C66 F9 154.9(7) . . . . ?
O6 C65 C66 F7A 108.8(12) . . . . ?
O6 C65 C66 F8A -15.8(17) . . . . ?
O6 C65 C66 F9A -149.4(17) . . . . ?
O6 C65 O5 Ag5 -7.5(6) . . . . ?
O7 C63 C64 F4 167.8(5) . . . . ?
O7 C63 C64 F5 41.7(7) . . . . ?
O7 C63 C64 F6 -76.6(5) . . . . ?
O7 C63 C64 F6A -18.3(14) . . . . ?
O7 C63 C64 F5A 89.4(11) . . . . ?
O7 C63 C64 F4A -162.7(15) . . . . ?
O7 C63 O8 Ag5 17.8(7) . . . 2_665 ?
O8 C63 C64 F4 -13.2(7) . . . . ?
O8 C63 C64 F5 -139.3(6) . . . . ?
O8 C63 C64 F6 102.4(5) . . . . ?
O8 C63 C64 F6A 160.6(13) . . . . ?
O8 C63 C64 F5A -91.7(11) . . . . ?
O8 C63 C64 F4A 16.2(16) . . . . ?
O8 C63 O7 Ag3 18.5(6) . . . . ?
C16A C17 C18 C19 -172.4(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 243 electrons were 
found in a volume of 1179Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.45[C4H8O], 0.55[C4H8O] per Unit Cell 
which account for 240 electrons 
per unit cell.
;
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 0.000 0.000 0.000 193.2 38.4 '0.9 C4H8O'
2 0.000 0.000 0.241 8.9 0.0 ?
3 0.000 0.000 0.500 199.8 42.6 '1.1 C4H8O'
4 0.000 0.000 0.759 8.9 0.0 ?
5 0.333 0.667 0.667 193.2 38.4 '0.9 C4H8O'
6 0.333 0.667 0.167 199.8 42.6 '1.1 C4H8O'
7 0.333 0.667 0.426 8.9 0.0 ?
8 0.333 0.667 0.907 8.9 0.0 ?
9 0.667 0.333 0.333 193.2 38.4 '0.9 C4H8O'
10 0.667 0.333 0.833 199.8 42.6 '1.1 C4H8O'
11 0.667 0.333 0.093 8.9 0.0 ?
12 0.667 0.333 0.574 8.9 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'
