# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_128_a
_database_code_depnum_ccdc_archive 'CCDC 2342609'
loop_
_audit_author_name
_audit_author_address
'Sukhendu Mandal'
;IISERTVM
India
;
_audit_update_record             
;
2024-08-24 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2024-08-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H13 Ag2 F3 N O2 S, 1.25[H2O]'
_chemical_formula_sum            'C10 H15.50 Ag2 F3 N O3.25 S'
_chemical_formula_weight         506.53
_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      cubic
_space_group_IT_number           201
_space_group_name_H-M_alt        'P n -3'
_space_group_name_Hall           '-P 2ab 2bc 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'

_cell_length_a                   20.9199(3)
_cell_length_b                   20.9199(3)
_cell_length_c                   20.9199(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9155.4(4)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    62054
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      54.964
_cell_measurement_theta_min      5.806
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    2.741
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5892
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62054
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.754
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C14'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3264
_reflns_number_total             3516
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.535
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.032
_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)+(0.0226P)²+44.1180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.50546(2) 0.41153(2) 0.40101(2) 0.02944(9) Uani 1 1 d . . . . .
Ag2 Ag 0.62986(2) 0.37987(2) 0.45816(2) 0.03185(9) Uani 1 1 d . . . . .
S1 S 0.51978(4) 0.35104(4) 0.50244(4) 0.02252(17) Uani 1 1 d . . . . .
F1 F 0.58870(14) 0.29968(13) 0.20190(12) 0.0493(7) Uani 1 1 d . . . . .
F2 F 0.68280(14) 0.32404(18) 0.23234(14) 0.0659(9) Uani 1 1 d . . . . .
F3 F 0.62065(15) 0.39652(13) 0.19584(12) 0.0515(7) Uani 1 1 d . . . . .
O1 O 0.53823(12) 0.35575(13) 0.30625(13) 0.0313(6) Uani 1 1 d . . . . .
O2 O 0.63882(13) 0.37668(13) 0.33822(12) 0.0309(6) Uani 1 1 d . . . . .
N1 N 0.70610(14) 0.30022(14) 0.45716(15) 0.0268(6) Uani 1 1 d . . . . .
C1 C 0.50274(19) 0.26517(17) 0.4913(2) 0.0340(8) Uani 1 1 d . . . . .
H1 H 0.461312 0.255675 0.513203 0.041 Uiso 1 1 calc R U . . .
C2 C 0.5535(3) 0.22520(19) 0.5226(2) 0.0448(11) Uani 1 1 d . . . . .
H2A H 0.556173 0.236165 0.568571 0.054 Uiso 1 1 calc R U . . .
H2B H 0.595460 0.234628 0.502827 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5386(3) 0.1540(2) 0.5153(3) 0.0550(13) Uani 1 1 d . . . . .
H3A H 0.574354 0.128699 0.533189 0.066 Uiso 1 1 calc R U . . .
H3B H 0.499631 0.143673 0.540158 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5286(3) 0.1359(2) 0.4478(3) 0.0537(13) Uani 1 1 d . . . . .
H4A H 0.514805 0.090634 0.445970 0.064 Uiso 1 1 calc R U . . .
H4B H 0.569831 0.139287 0.424779 0.064 Uiso 1 1 calc R U . . .
C5 C 0.4797(3) 0.1766(2) 0.4143(3) 0.0719(18) Uani 1 1 d . . . . .
H5A H 0.436838 0.167618 0.432228 0.086 Uiso 1 1 calc R U . . .
H5B H 0.478976 0.165685 0.368301 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4952(3) 0.2483(2) 0.4224(3) 0.0668(17) Uani 1 1 d . . . . .
H6A H 0.535115 0.258568 0.399140 0.080 Uiso 1 1 calc R U . . .
H6B H 0.460257 0.274185 0.403556 0.080 Uiso 1 1 calc R U . . .
C7 C 0.72859(18) 0.27539(18) 0.40290(18) 0.0307(8) Uani 1 1 d . . . . .
H7 H 0.714988 0.292870 0.363259 0.037 Uiso 1 1 calc R U . . .
C8 C 0.72781(17) 0.27468(17) 0.51147(17) 0.0267(7) Uani 1 1 d . . . . .
H8 H 0.712514 0.290691 0.551121 0.032 Uiso 1 1 calc R U . . .
C9 C 0.59732(18) 0.35961(16) 0.29981(16) 0.0255(7) Uani 1 1 d . . . . .
C10 C 0.6223(2) 0.34356(19) 0.23198(18) 0.0342(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 2.9469(4) 9 ?
Ag1 Ag1 2.9469(4) 5 ?
Ag1 Ag2 2.9395(4) . ?
Ag1 S1 2.4950(8) 5 ?
Ag1 S1 2.4886(8) . ?
Ag1 O1 2.400(3) . ?
Ag2 S1 2.5366(9) 21_666 ?
Ag2 S1 2.5544(9) . ?
Ag2 O2 2.517(3) . ?
Ag2 N1 2.307(3) . ?
S1 C1 1.846(4) . ?
F1 C10 1.317(5) . ?
F2 C10 1.329(5) . ?
F3 C10 1.342(5) . ?
O1 C9 1.246(4) . ?
O2 C9 1.236(5) . ?
N1 C7 1.334(5) . ?
N1 C8 1.335(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.502(5) . ?
C1 C6 1.494(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.529(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.478(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.505(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.544(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.390(7) 2_655 ?
C7 H7 0.9500 . ?
C8 C8 1.389(7) 2_655 ?
C8 H8 0.9500 . ?
C9 C10 1.549(5) . ?

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 9 5 ?
Ag2 Ag1 Ag1 140.926(8) . 5 ?
Ag2 Ag1 Ag1 105.781(12) . 9 ?
S1 Ag1 Ag1 53.85(2) . 9 ?
S1 Ag1 Ag1 53.65(2) 5 5 ?
S1 Ag1 Ag1 111.19(2) 5 9 ?
S1 Ag1 Ag1 111.39(2) . 5 ?
S1 Ag1 Ag2 55.40(2) . . ?
S1 Ag1 Ag2 113.41(2) 5 . ?
S1 Ag1 S1 145.26(4) . 5 ?
O1 Ag1 Ag1 126.69(6) . 5 ?
O1 Ag1 Ag1 140.05(6) . 9 ?
O1 Ag1 Ag2 88.48(6) . . ?
O1 Ag1 S1 95.88(7) . 5 ?
O1 Ag1 S1 115.01(7) . . ?
S1 Ag2 Ag1 89.70(2) 21_666 . ?
S1 Ag2 Ag1 53.312(19) . . ?
S1 Ag2 S1 107.77(4) 21_666 . ?
O2 Ag2 Ag1 70.52(6) . . ?
O2 Ag2 S1 101.26(6) . 21_666 ?
O2 Ag2 S1 114.99(7) . . ?
N1 Ag2 Ag1 140.47(8) . . ?
N1 Ag2 S1 117.14(8) . . ?
N1 Ag2 S1 126.43(8) . 21_666 ?
N1 Ag2 O2 85.43(10) . . ?
Ag1 S1 Ag1 72.50(2) . 9 ?
Ag1 S1 Ag2 136.76(3) 9 . ?
Ag1 S1 Ag2 140.30(4) . 17_666 ?
Ag1 S1 Ag2 71.29(2) . . ?
Ag1 S1 Ag2 94.28(3) 9 17_666 ?
Ag2 S1 Ag2 98.67(3) 17_666 . ?
C1 S1 Ag1 111.36(14) . . ?
C1 S1 Ag1 103.63(13) . 9 ?
C1 S1 Ag2 110.98(13) . . ?
C1 S1 Ag2 108.09(14) . 17_666 ?
C9 O1 Ag1 109.9(2) . . ?
C9 O2 Ag2 127.1(2) . . ?
C7 N1 Ag2 122.2(2) . . ?
C7 N1 C8 116.6(3) . . ?
C8 N1 Ag2 121.1(2) . . ?
S1 C1 H1 107.6 . . ?
C2 C1 S1 110.5(3) . . ?
C2 C1 H1 107.6 . . ?
C6 C1 S1 111.8(3) . . ?
C6 C1 H1 107.6 . . ?
C6 C1 C2 111.4(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 C3 110.8(4) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.0(4) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.3(4) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.0(5) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C1 C6 C5 110.9(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 C7 121.7(2) . 2_655 ?
N1 C7 H7 119.2 . . ?
C7 C7 H7 119.2 2_655 . ?
N1 C8 C8 121.66(19) . 2_655 ?
N1 C8 H8 119.2 . . ?
C8 C8 H8 119.2 2_655 . ?
O1 C9 C10 114.8(3) . . ?
O2 C9 O1 130.2(3) . . ?
O2 C9 C10 114.9(3) . . ?
F1 C10 F2 107.3(3) . . ?
F1 C10 F3 107.0(3) . . ?
F1 C10 C9 114.1(3) . . ?
F2 C10 F3 106.4(3) . . ?
F2 C10 C9 112.5(3) . . ?
F3 C10 C9 109.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S1 C1 C2 134.6(3) . . . . ?
Ag1 S1 C1 C2 -149.2(3) 9 . . . ?
Ag1 S1 C1 C6 9.9(4) . . . . ?
Ag1 S1 C1 C6 86.1(4) 9 . . . ?
Ag1 O1 C9 O2 13.9(5) . . . . ?
Ag1 O1 C9 C10 -162.8(2) . . . . ?
Ag2 S1 C1 C2 -50.0(3) 17_666 . . . ?
Ag2 S1 C1 C2 57.2(3) . . . . ?
Ag2 S1 C1 C6 -67.5(4) . . . . ?
Ag2 S1 C1 C6 -174.7(3) 17_666 . . . ?
Ag2 O2 C9 O1 20.8(5) . . . . ?
Ag2 O2 C9 C10 -162.5(2) . . . . ?
Ag2 N1 C7 C7 -175.7(4) . . . 2_655 ?
Ag2 N1 C8 C8 177.9(4) . . . 2_655 ?
S1 C1 C2 C3 178.3(3) . . . . ?
S1 C1 C6 C5 -178.9(4) . . . . ?
O1 C9 C10 F1 -32.9(5) . . . . ?
O1 C9 C10 F2 -155.5(3) . . . . ?
O1 C9 C10 F3 86.7(4) . . . . ?
O2 C9 C10 F1 149.8(3) . . . . ?
O2 C9 C10 F2 27.3(5) . . . . ?
O2 C9 C10 F3 -90.5(4) . . . . ?
C1 C2 C3 C4 54.3(6) . . . . ?
C2 C1 C6 C5 56.9(6) . . . . ?
C2 C3 C4 C5 -52.9(7) . . . . ?
C3 C4 C5 C6 52.3(7) . . . . ?
C4 C5 C6 C1 -53.8(8) . . . . ?
C6 C1 C2 C3 -56.8(5) . . . . ?
C7 N1 C8 C8 0.8(6) . . . 2_655 ?
C8 N1 C7 C7 1.3(7) . . . 2_655 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 298 electrons were 
found in a volume of 1048Å³ in 1 void per unit cell. 
This is consistent with the presence of 
7.5[H2O] per formula unit 
which account for 75 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 0.250 0.250 0.250 524.4 149.0 '15 H2O'
2 -0.250 0.750 0.750 524.4 168.5 '15 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 
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data_Ag12-bpa
_database_code_depnum_ccdc_archive 'CCDC 2379540'
loop_
_audit_author_name
_audit_author_address
'Sukhendu Mandal'
;IISERTVM
India
;
_audit_update_record             
;
2024-08-24 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H58 Ag6 F9 N4 O7 S3'
_chemical_formula_weight         1681.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 -0.9078 1.0765 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1207 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.337(5)
_cell_length_b                   24.666(5)
_cell_length_c                   19.661(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.96(3)
_cell_angle_gamma                90
_cell_volume                     11549(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11276
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      24.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_F_000             6584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.101
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_measurement_device_type  'Huber Kappa Goniometer, Pilatus 2M detector'
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92731
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.171
_diffrn_reflns_theta_max         29.905
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             17230
_reflns_number_gt                15457
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+37.1078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17230
_refine_ls_number_parameters     733
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.64761(2) 0.20513(2) 0.44812(2) 0.02295(5) Uani 1 1 d . . . . .
Ag2 Ag 0.70630(2) 0.25604(2) 0.35067(2) 0.02580(6) Uani 1 1 d . . . . .
Ag3 Ag 0.82518(2) 0.31170(2) 0.38885(2) 0.02604(6) Uani 1 1 d . . . . .
Ag4 Ag 0.65889(2) 0.32564(2) 0.44138(2) 0.02159(5) Uani 1 1 d . . . . .
Ag5 Ag 0.80225(7) 0.14821(7) 0.39756(7) 0.0309(4) Uani 0.553(15) 1 d . . P A 1
Ag6 Ag 0.7667(2) 0.6009(2) 0.0065(3) 0.0315(4) Uani 0.553(15) 1 d . . P A 1
Ag7 Ag 0.79793(13) 0.1612(4) 0.3807(5) 0.0716(14) Uani 0.447(15) 1 d . . P A 2
Ag8 Ag 0.7601(3) 0.5979(3) 0.0101(4) 0.0365(8) Uani 0.447(15) 1 d . . P A 2
S1 S 0.63602(3) 0.27294(3) 0.53598(4) 0.01954(12) Uani 1 1 d . . . . .
S2 S 0.70064(3) 0.15901(3) 0.38219(3) 0.01905(11) Uani 1 1 d . . . . .
S3 S 0.73377(3) 0.34979(3) 0.38906(4) 0.01964(12) Uani 1 1 d . . . . .
F1 F 0.6267(3) 0.5357(2) 0.4185(5) 0.190(3) Uani 1 1 d . U . . .
F2 F 0.6153(3) 0.5326(2) 0.5091(4) 0.195(3) Uani 1 1 d . U . . .
F3 F 0.5546(2) 0.5028(2) 0.4187(4) 0.154(2) Uani 1 1 d . U . . .
F4 F 0.51296(17) 0.0720(3) 0.5353(2) 0.125(2) Uani 1 1 d . . . . .
F5 F 0.51643(19) 0.04777(15) 0.4321(3) 0.1004(15) Uani 1 1 d . . . . .
F6 F 0.46725(12) 0.11450(18) 0.43894(19) 0.0790(11) Uani 1 1 d . . . . .
F7 F 0.7050(4) 0.1838(3) 0.1043(3) 0.175(3) Uani 1 1 d . U . . .
F8 F 0.6346(4) 0.2279(4) 0.0809(3) 0.212(4) Uani 1 1 d . U . . .
F9 F 0.6975(6) 0.2675(5) 0.0944(4) 0.238(4) Uani 1 1 d . U . . .
O1 O 0.67274(10) 0.44315(11) 0.52595(14) 0.0334(5) Uani 1 1 d . . . . .
O2 O 0.61733(10) 0.41571(10) 0.41507(13) 0.0329(5) Uani 1 1 d . . . . .
O3 O 0.60737(11) 0.11796(10) 0.53878(14) 0.0347(5) Uani 1 1 d . . . . .
O4 O 0.56171(11) 0.15876(11) 0.43290(14) 0.0343(5) Uani 1 1 d . . . . .
O5 O 0.7459(2) 0.22795(17) 0.2418(2) 0.0770(14) Uani 1 1 d . . . . .
O6 O 0.6564(2) 0.24440(17) 0.2207(2) 0.0773(14) Uani 1 1 d . . . . .
N1 N 0.86076(13) 0.33059(11) 0.29839(15) 0.0290(5) Uani 1 1 d . . . . .
N2 N 0.84484(13) 0.11361(14) 0.32157(18) 0.0376(7) Uani 1 1 d . . . . .
N3 N 0.79674(11) 0.51329(11) 0.01638(14) 0.0272(5) Uani 1 1 d . . . . .
C1 C 0.55957(12) 0.28036(13) 0.51769(17) 0.0250(5) Uani 1 1 d . . . . .
H1 H 0.539631 0.252288 0.481284 0.030 Uiso 1 1 calc R U . . .
C2 C 0.54682(14) 0.26956(15) 0.5873(2) 0.0330(7) Uani 1 1 d . . . . .
H2A H 0.568146 0.295306 0.625386 0.040 Uiso 1 1 calc R U . . .
H2B H 0.558629 0.232312 0.604600 0.040 Uiso 1 1 calc R U . . .
C3 C 0.48338(16) 0.27628(18) 0.5726(2) 0.0420(8) Uani 1 1 d . . . . .
H3A H 0.462683 0.247456 0.539041 0.050 Uiso 1 1 calc R U . . .
H3B H 0.475953 0.271840 0.618595 0.050 Uiso 1 1 calc R U . . .
C4 C 0.46182(17) 0.33126(18) 0.5402(3) 0.0449(9) Uani 1 1 d . . . . .
H4A H 0.420649 0.332873 0.528809 0.054 Uiso 1 1 calc R U . . .
H4B H 0.479121 0.359967 0.576093 0.054 Uiso 1 1 calc R U . . .
C5 C 0.47533(15) 0.34162(18) 0.4719(2) 0.0423(8) Uani 1 1 d . . . . .
H5A H 0.463297 0.378728 0.454124 0.051 Uiso 1 1 calc R U . . .
H5B H 0.454277 0.315675 0.433899 0.051 Uiso 1 1 calc R U . . .
C6 C 0.53893(14) 0.33537(15) 0.4862(2) 0.0330(7) Uani 1 1 d . . . . .
H6A H 0.546370 0.340121 0.440337 0.040 Uiso 1 1 calc R U . . .
H6B H 0.559697 0.363915 0.520288 0.040 Uiso 1 1 calc R U . . .
C7 C 0.89042(14) 0.37529(13) 0.29852(18) 0.0290(6) Uani 1 1 d . . . . .
H7 H 0.895879 0.400793 0.336526 0.035 Uiso 1 1 calc R U . . .
C8 C 0.91362(15) 0.38608(14) 0.24541(18) 0.0315(6) Uani 1 1 d . . . . .
H8 H 0.934066 0.418648 0.247185 0.038 Uiso 1 1 calc R U . . .
C9 C 0.90692(16) 0.34922(13) 0.18959(18) 0.0313(6) Uani 1 1 d . . . . .
C10 C 0.8772(2) 0.30306(16) 0.1911(2) 0.0488(11) Uani 1 1 d . . . . .
H10 H 0.872178 0.276268 0.154701 0.059 Uiso 1 1 calc R U . . .
C11 C 0.8545(2) 0.29516(16) 0.2445(2) 0.0486(11) Uani 1 1 d . . . . .
H11 H 0.833445 0.263091 0.243312 0.058 Uiso 1 1 calc R U . . .
C12 C 0.63492(14) 0.44760(13) 0.46642(19) 0.0305(6) Uani 1 1 d . . . . .
C13 C 0.88626(16) 0.07846(18) 0.3508(2) 0.0402(8) Uani 1 1 d . . . . .
H13 H 0.886919 0.059265 0.392990 0.048 Uiso 1 1 calc R U . . .
C14 C 0.92811(18) 0.0687(2) 0.3227(3) 0.0573(14) Uani 1 1 d . . . . .
H14 H 0.957016 0.043412 0.345348 0.069 Uiso 1 1 calc R U . . .
C15 C 0.92787(19) 0.0962(4) 0.2609(3) 0.084(3) Uani 1 1 d . . . . .
C17 C 0.8832(2) 0.1298(4) 0.2286(3) 0.079(2) Uani 1 1 d . . . . .
H17 H 0.880177 0.147543 0.184545 0.095 Uiso 1 1 calc R U . . .
C18 C 0.8425(2) 0.1380(2) 0.2601(3) 0.0519(11) Uani 1 1 d . . . . .
H18 H 0.812021 0.161677 0.237165 0.062 Uiso 1 1 calc R U . . .
C19 C 0.65412(12) 0.12416(11) 0.30041(14) 0.0208(5) Uani 1 1 d . . . . .
H19 H 0.630555 0.152115 0.266763 0.025 Uiso 1 1 calc R U . . .
C20 C 0.68971(14) 0.09555(14) 0.26242(18) 0.0309(6) Uani 1 1 d . . . . .
H20A H 0.714498 0.068644 0.295566 0.037 Uiso 1 1 calc R U . . .
H20B H 0.713703 0.122378 0.249343 0.037 Uiso 1 1 calc R U . . .
C21 C 0.65178(16) 0.06689(17) 0.1939(2) 0.0402(8) Uani 1 1 d . . . . .
H21A H 0.628890 0.094138 0.159329 0.048 Uiso 1 1 calc R U . . .
H21B H 0.675272 0.047652 0.170385 0.048 Uiso 1 1 calc R U . . .
C22 C 0.61341(17) 0.02670(15) 0.2122(2) 0.0423(9) Uani 1 1 d . . . . .
H22A H 0.636256 -0.002180 0.243659 0.051 Uiso 1 1 calc R U . . .
H22B H 0.588393 0.009561 0.167247 0.051 Uiso 1 1 calc R U . . .
C23 C 0.57806(15) 0.05475(15) 0.2509(2) 0.0363(7) Uani 1 1 d . . . . .
H23A H 0.554750 0.027460 0.264429 0.044 Uiso 1 1 calc R U . . .
H23B H 0.552533 0.081113 0.217636 0.044 Uiso 1 1 calc R U . . .
C24 C 0.61514(14) 0.08437(14) 0.31917(18) 0.0303(6) Uani 1 1 d . . . . .
H24A H 0.591113 0.104194 0.341320 0.036 Uiso 1 1 calc R U . . .
H24B H 0.637709 0.057626 0.354828 0.036 Uiso 1 1 calc R U . . .
C25 C 0.77928(15) 0.47200(15) 0.04751(18) 0.0326(6) Uani 1 1 d . . . . .
H25 H 0.747266 0.477156 0.061524 0.039 Uiso 1 1 calc R U . . .
C26 C 0.80591(17) 0.42211(15) 0.0602(2) 0.0356(7) Uani 1 1 d . . . . .
H26 H 0.792051 0.393973 0.082475 0.043 Uiso 1 1 calc R U . . .
C27 C 0.85282(15) 0.41301(13) 0.04032(17) 0.0286(6) Uani 1 1 d . . . . .
C28 C 0.87048(16) 0.45618(15) 0.0073(2) 0.0346(7) Uani 1 1 d . . . . .
H28 H 0.902296 0.452077 -0.007424 0.042 Uiso 1 1 calc R U . . .
C29 C 0.84187(14) 0.50453(14) -0.0040(2) 0.0326(6) Uani 1 1 d . . . . .
H29 H 0.854375 0.533107 -0.027087 0.039 Uiso 1 1 calc R U . . .
C30 C 0.70246(12) 0.39723(11) 0.31300(15) 0.0222(5) Uani 1 1 d . . . . .
H30 H 0.662187 0.402931 0.307802 0.027 Uiso 1 1 calc R U . . .
C31 C 0.7046(2) 0.37395(16) 0.24277(19) 0.0429(9) Uani 1 1 d . . . . .
H31A H 0.681638 0.340501 0.230903 0.052 Uiso 1 1 calc R U . . .
H31B H 0.743783 0.364126 0.248778 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6823(2) 0.41488(18) 0.1796(2) 0.0469(10) Uani 1 1 d . . . . .
H32A H 0.687510 0.399660 0.135690 0.056 Uiso 1 1 calc R U . . .
H32B H 0.641632 0.420701 0.168912 0.056 Uiso 1 1 calc R U . . .
C33 C 0.71250(19) 0.46832(18) 0.1977(2) 0.0450(10) Uani 1 1 d . . . . .
H33A H 0.752528 0.463240 0.203348 0.054 Uiso 1 1 calc R U . . .
H33B H 0.695935 0.494240 0.157662 0.054 Uiso 1 1 calc R U . . .
C34 C 0.70818(17) 0.49109(15) 0.2665(2) 0.0381(8) Uani 1 1 d . . . . .
H34A H 0.668299 0.498522 0.259693 0.046 Uiso 1 1 calc R U . . .
H34B H 0.728933 0.525817 0.277964 0.046 Uiso 1 1 calc R U . . .
C35 C 0.73232(16) 0.45147(13) 0.33017(19) 0.0335(7) Uani 1 1 d . . . . .
H35A H 0.772955 0.446246 0.339671 0.040 Uiso 1 1 calc R U . . .
H35B H 0.727709 0.466899 0.374284 0.040 Uiso 1 1 calc R U . . .
C36 C 0.93113(18) 0.35906(17) 0.1301(2) 0.0396(8) Uani 1 1 d . . . . .
H36A H 0.958196 0.329849 0.131151 0.048 Uiso 1 1 calc R U . . .
H36B H 0.951846 0.393852 0.139275 0.048 Uiso 1 1 calc R U . . .
C37 C 0.88529(19) 0.36086(15) 0.05420(19) 0.0386(8) Uani 1 1 d . . . . .
H37A H 0.903178 0.356154 0.017004 0.046 Uiso 1 1 calc R U . . .
H37B H 0.858996 0.330262 0.049571 0.046 Uiso 1 1 calc R U . . .
C38 C 0.9740(3) 0.1101(4) 0.2282(4) 0.032(2) Uani 0.490(16) 1 d . . P B 1
H38A H 0.970798 0.083863 0.188848 0.039 Uiso 0.490(16) 1 calc R U P B 1
H38B H 0.965594 0.146431 0.205771 0.039 Uiso 0.490(16) 1 calc R U P B 1
C51 C 0.9776(4) 0.0712(5) 0.2376(5) 0.053(4) Uani 0.510(16) 1 d . . P B 2
H51A H 0.967851 0.032331 0.229415 0.063 Uiso 0.510(16) 1 calc R U P B 2
H51B H 0.971122 0.086668 0.188930 0.063 Uiso 0.510(16) 1 calc R U P B 2
N43 N 0.5290(3) 0.3725(3) 0.2541(3) 0.0392(13) Uani 0.499(4) 1 d D U P C -1
C55 C 0.4905(4) 0.3870(4) 0.2913(5) 0.0457(19) Uani 0.499(4) 1 d D . P C -1
H55A H 0.466094 0.416568 0.265318 0.068 Uiso 0.499(4) 1 calc R U P C -1
H55B H 0.467529 0.355419 0.293098 0.068 Uiso 0.499(4) 1 calc R U P C -1
H55C H 0.511869 0.398729 0.340682 0.068 Uiso 0.499(4) 1 calc R U P C -1
C45 C 0.5277(4) 0.4058(4) 0.1924(5) 0.052(2) Uani 0.499(4) 1 d D U P C -1
H45A H 0.497139 0.432314 0.182569 0.078 Uiso 0.499(4) 1 calc R U P C -1
H45B H 0.563520 0.424897 0.203196 0.078 Uiso 0.499(4) 1 calc R U P C -1
H45C H 0.521380 0.382666 0.149833 0.078 Uiso 0.499(4) 1 calc R U P C -1
C16 C 0.5669(3) 0.3330(3) 0.2789(5) 0.0411(14) Uani 0.499(4) 1 d . U P C -1
H16 H 0.590509 0.328609 0.250714 0.049 Uiso 0.499(4) 1 calc R U P C -1
N46 N 0.5246(3) 0.2307(3) 0.2607(4) 0.0458(16) Uani 0.501(4) 1 d D U P C -2
C54 C 0.4828(5) 0.1963(5) 0.2650(10) 0.083(5) Uani 0.501(4) 1 d . . P C -2
H54A H 0.467224 0.176182 0.219578 0.124 Uiso 0.501(4) 1 calc R U P C -2
H54B H 0.498540 0.170778 0.305051 0.124 Uiso 0.501(4) 1 calc R U P C -2
H54C H 0.453008 0.217610 0.273553 0.124 Uiso 0.501(4) 1 calc R U P C -2
C47 C 0.5332(6) 0.2289(5) 0.1907(5) 0.075(3) Uani 0.501(4) 1 d D U P C -2
H47A H 0.507573 0.202288 0.159272 0.112 Uiso 0.501(4) 1 calc R U P C -2
H47B H 0.525551 0.264800 0.167919 0.112 Uiso 0.501(4) 1 calc R U P C -2
H47C H 0.572053 0.218592 0.197969 0.112 Uiso 0.501(4) 1 calc R U P C -2
C48 C 0.5529(4) 0.2623(4) 0.3112(6) 0.059(2) Uani 0.501(4) 1 d . U P C -2
H48 H 0.552979 0.244916 0.354371 0.071 Uiso 0.501(4) 1 calc R U P C -2
C39 C 0.6039(3) 0.5029(2) 0.4545(4) 0.0905(19) Uani 1 1 d . U . . .
C40 C 0.56718(13) 0.12692(13) 0.48345(17) 0.0275(6) Uani 1 1 d . . . . .
C41 C 0.51518(19) 0.0911(2) 0.4736(3) 0.0551(13) Uani 1 1 d . . . . .
C42 C 0.6953(4) 0.2340(2) 0.2018(3) 0.075(2) Uani 1 1 d . . . . .
C44 C 0.6868(5) 0.2273(4) 0.1226(3) 0.103(3) Uani 1 1 d . U . . .
O43 O 0.57818(19) 0.30082(18) 0.3305(2) 0.0824(14) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O4 2.386(2) . ?
Ag1 S2 2.4430(8) . ?
Ag1 S1 2.4929(8) . ?
Ag1 Ag4 2.9935(7) . ?
Ag1 Ag2 3.0666(7) . ?
Ag1 Ag3 3.0682(8) 7_656 ?
Ag1 Ag6 3.285(6) 4_645 ?
Ag2 O6 2.451(4) . ?
Ag2 S3 2.4583(8) . ?
Ag2 S2 2.4886(8) . ?
Ag2 Ag4 3.0055(6) . ?
Ag2 Ag3 3.1587(7) . ?
Ag2 Ag7 3.206(8) . ?
Ag3 N1 2.299(3) . ?
Ag3 S3 2.5007(8) . ?
Ag3 O3 2.509(2) 7_656 ?
Ag3 S1 2.5530(8) 7_656 ?
Ag4 O2 2.437(2) . ?
Ag4 S1 2.4943(8) . ?
Ag4 O43 2.503(3) . ?
Ag4 S3 2.5188(8) . ?
Ag4 Ag5 3.0469(16) 7_656 ?
Ag4 Ag8 3.097(6) 6_566 ?
Ag4 Ag6 3.161(6) 6_566 ?
Ag4 Ag7 3.306(9) 7_656 ?
Ag5 N2 2.286(3) . ?
Ag5 S2 2.5018(19) . ?
Ag5 S1 2.5574(18) 7_656 ?
Ag5 Ag6 3.197(5) 4_645 ?
Ag6 N3 2.278(6) . ?
Ag6 S3 2.488(5) 6_565 ?
Ag6 S2 2.508(6) 4_655 ?
Ag7 N2 2.254(4) . ?
Ag7 S2 2.476(3) . ?
Ag7 S1 2.501(3) 7_656 ?
Ag7 Ag8 3.371(10) 4_645 ?
Ag8 N3 2.270(7) . ?
Ag8 S2 2.512(7) 4_655 ?
Ag8 O1 2.548(9) 6_565 ?
Ag8 S3 2.587(7) 6_565 ?
S1 C1 1.854(3) . ?
S2 C19 1.849(3) . ?
S3 C30 1.850(3) . ?
F1 C39 1.331(12) . ?
F2 C39 1.251(8) . ?
F3 C39 1.206(8) . ?
F4 C41 1.321(5) . ?
F5 C41 1.351(7) . ?
F6 C41 1.307(7) . ?
F7 C44 1.267(10) . ?
F8 C44 1.296(13) . ?
F9 C44 1.211(12) . ?
O1 C12 1.239(4) . ?
O2 C12 1.237(4) . ?
O3 C40 1.230(4) . ?
O4 C40 1.237(4) . ?
O5 C42 1.263(9) . ?
O6 C42 1.195(10) . ?
N1 C7 1.334(4) . ?
N1 C11 1.340(5) . ?
N2 C13 1.331(6) . ?
N2 C18 1.333(6) . ?
N3 C25 1.339(5) . ?
N3 C29 1.351(4) . ?
C1 C6 1.509(5) . ?
C1 C2 1.533(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.542(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.519(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.517(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.546(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(5) . ?
C9 C36 1.514(5) . ?
C10 C11 1.373(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C39 1.551(6) . ?
C13 C14 1.374(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(9) . ?
C14 H14 0.9500 . ?
C15 C17 1.371(11) . ?
C15 C38 1.552(8) . ?
C15 C51 1.603(10) . ?
C17 C18 1.388(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.524(4) . ?
C19 C20 1.526(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.535(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.516(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.524(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.536(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(5) . ?
C27 C37 1.501(5) . ?
C28 C29 1.374(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.513(5) . ?
C30 C35 1.517(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.550(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.504(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.502(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.540(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.547(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C38 1.305(15) 2_755 ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C51 C51 1.071(18) 2_755 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
N43 C16 1.337(10) . ?
N43 C55 1.451(9) . ?
N43 C45 1.455(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C16 O43 1.243(10) . ?
C16 H16 0.9500 . ?
N46 C48 1.273(10) . ?
N46 C54 1.382(12) . ?
N46 C47 1.466(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O43 1.137(10) . ?
C48 H48 0.9500 . ?
C40 C41 1.543(5) . ?
C42 C44 1.507(8) . ?

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
O4 Ag1 S2 110.71(7) . . ?
O4 Ag1 S1 95.18(7) . . ?
S2 Ag1 S1 153.68(2) . . ?
O4 Ag1 Ag4 124.57(7) . . ?
S2 Ag1 Ag4 111.15(2) . . ?
S1 Ag1 Ag4 53.134(19) . . ?
O4 Ag1 Ag2 137.24(7) . . ?
S2 Ag1 Ag2 52.22(2) . . ?
S1 Ag1 Ag2 110.80(2) . . ?
Ag4 Ag1 Ag2 59.451(8) . . ?
O4 Ag1 Ag3 86.34(7) . 7_656 ?
S2 Ag1 Ag3 121.55(2) . 7_656 ?
S1 Ag1 Ag3 53.45(2) . 7_656 ?
Ag4 Ag1 Ag3 100.943(9) . 7_656 ?
Ag2 Ag1 Ag3 136.403(18) . 7_656 ?
O4 Ag1 Ag6 98.57(12) . 4_645 ?
S2 Ag1 Ag6 49.28(9) . 4_645 ?
S1 Ag1 Ag6 124.06(9) . 4_645 ?
Ag4 Ag1 Ag6 136.44(10) . 4_645 ?
Ag2 Ag1 Ag6 94.22(9) . 4_645 ?
Ag3 Ag1 Ag6 73.65(9) 7_656 4_645 ?
O6 Ag2 S3 114.93(9) . . ?
O6 Ag2 S2 95.39(9) . . ?
S3 Ag2 S2 149.61(3) . . ?
O6 Ag2 Ag4 121.16(14) . . ?
S3 Ag2 Ag4 53.777(19) . . ?
S2 Ag2 Ag4 109.44(2) . . ?
O6 Ag2 Ag1 114.59(12) . . ?
S3 Ag2 Ag1 109.89(2) . . ?
S2 Ag2 Ag1 50.887(16) . . ?
Ag4 Ag2 Ag1 59.065(16) . . ?
O6 Ag2 Ag3 114.16(12) . . ?
S3 Ag2 Ag3 51.031(18) . . ?
S2 Ag2 Ag3 119.35(2) . . ?
Ag4 Ag2 Ag3 98.77(2) . . ?
Ag1 Ag2 Ag3 130.99(2) . . ?
O6 Ag2 Ag7 100.93(19) . . ?
S3 Ag2 Ag7 121.25(7) . . ?
S2 Ag2 Ag7 49.60(16) . . ?
Ag4 Ag2 Ag7 135.94(17) . . ?
Ag1 Ag2 Ag7 93.5(2) . . ?
Ag3 Ag2 Ag7 72.64(11) . . ?
N1 Ag3 S3 122.21(8) . . ?
N1 Ag3 O3 85.85(10) . 7_656 ?
S3 Ag3 O3 101.02(7) . 7_656 ?
N1 Ag3 S1 115.99(7) . 7_656 ?
S3 Ag3 S1 118.70(3) . 7_656 ?
O3 Ag3 S1 100.60(7) 7_656 7_656 ?
N1 Ag3 Ag1 145.88(8) . 7_656 ?
S3 Ag3 Ag1 85.82(3) . 7_656 ?
O3 Ag3 Ag1 68.56(7) 7_656 7_656 ?
S1 Ag3 Ag1 51.666(19) 7_656 7_656 ?
N1 Ag3 Ag2 119.87(8) . . ?
S3 Ag3 Ag2 49.84(2) . . ?
O3 Ag3 Ag2 147.67(6) 7_656 . ?
S1 Ag3 Ag2 85.97(3) 7_656 . ?
Ag1 Ag3 Ag2 92.60(3) 7_656 . ?
O2 Ag4 S1 116.09(7) . . ?
O2 Ag4 O43 82.69(12) . . ?
S1 Ag4 O43 101.15(12) . . ?
O2 Ag4 S3 91.66(6) . . ?
S1 Ag4 S3 145.78(3) . . ?
O43 Ag4 S3 101.96(13) . . ?
O2 Ag4 Ag1 150.89(6) . . ?
S1 Ag4 Ag1 53.092(17) . . ?
O43 Ag4 Ag1 74.56(10) . . ?
S3 Ag4 Ag1 110.459(17) . . ?
O2 Ag4 Ag2 128.76(6) . . ?
S1 Ag4 Ag2 112.73(2) . . ?
O43 Ag4 Ag2 73.53(14) . . ?
S3 Ag4 Ag2 51.94(2) . . ?
Ag1 Ag4 Ag2 61.484(12) . . ?
O2 Ag4 Ag5 89.46(7) . 7_656 ?
S1 Ag4 Ag5 53.86(3) . 7_656 ?
O43 Ag4 Ag5 146.62(14) . 7_656 ?
S3 Ag4 Ag5 110.68(4) . 7_656 ?
Ag1 Ag4 Ag5 99.55(3) . 7_656 ?
Ag2 Ag4 Ag5 133.22(4) . 7_656 ?
O2 Ag4 Ag8 76.75(16) . 6_566 ?
S1 Ag4 Ag8 111.14(13) . 6_566 ?
O43 Ag4 Ag8 146.86(17) . 6_566 ?
S3 Ag4 Ag8 53.65(14) . 6_566 ?
Ag1 Ag4 Ag8 131.52(15) . 6_566 ?
Ag2 Ag4 Ag8 99.65(15) . 6_566 ?
Ag5 Ag4 Ag8 59.48(14) 7_656 6_566 ?
O2 Ag4 Ag6 79.32(13) . 6_566 ?
S1 Ag4 Ag6 112.65(10) . 6_566 ?
O43 Ag4 Ag6 145.99(15) . 6_566 ?
S3 Ag4 Ag6 50.42(9) . 6_566 ?
Ag1 Ag4 Ag6 129.30(11) . 6_566 ?
Ag2 Ag4 Ag6 95.89(10) . 6_566 ?
Ag5 Ag4 Ag6 61.95(10) 7_656 6_566 ?
O2 Ag4 Ag7 95.61(18) . 7_656 ?
S1 Ag4 Ag7 48.65(16) . 7_656 ?
O43 Ag4 Ag7 145.35(15) . 7_656 ?
S3 Ag4 Ag7 112.68(8) . 7_656 ?
Ag1 Ag4 Ag7 93.04(19) . 7_656 ?
Ag2 Ag4 Ag7 129.00(12) . 7_656 ?
Ag5 Ag4 Ag7 6.57(17) 7_656 7_656 ?
Ag6 Ag4 Ag7 65.60(15) 6_566 7_656 ?
N2 Ag5 S2 131.04(11) . . ?
N2 Ag5 S1 105.96(9) . 7_656 ?
S2 Ag5 S1 113.92(7) . 7_656 ?
N2 Ag5 Ag4 134.52(11) . 7_656 ?
S2 Ag5 Ag4 93.28(5) . 7_656 ?
S1 Ag5 Ag4 51.96(3) 7_656 7_656 ?
N2 Ag5 Ag6 136.41(15) . 4_645 ?
S2 Ag5 Ag6 50.44(11) . 4_645 ?
S1 Ag5 Ag6 109.76(10) 7_656 4_645 ?
Ag4 Ag5 Ag6 60.78(10) 7_656 4_645 ?
N3 Ag6 S3 122.6(2) . 6_565 ?
N3 Ag6 S2 117.8(2) . 4_655 ?
S3 Ag6 S2 115.9(2) 6_565 4_655 ?
N3 Ag6 Ag4 142.7(3) . 6_565 ?
S3 Ag6 Ag4 51.29(10) 6_565 6_565 ?
S2 Ag6 Ag4 90.48(16) 4_655 6_565 ?
N3 Ag6 Ag5 122.0(2) . 4_655 ?
S3 Ag6 Ag5 106.96(18) 6_565 4_655 ?
S2 Ag6 Ag5 50.26(10) 4_655 4_655 ?
Ag4 Ag6 Ag5 57.27(10) 6_565 4_655 ?
N3 Ag6 Ag1 123.3(2) . 4_655 ?
S3 Ag6 Ag1 81.43(15) 6_565 4_655 ?
S2 Ag6 Ag1 47.59(11) 4_655 4_655 ?
Ag4 Ag6 Ag1 93.52(15) 6_565 4_655 ?
Ag5 Ag6 Ag1 89.88(15) 4_655 4_655 ?
N2 Ag7 S2 134.21(14) . . ?
N2 Ag7 S1 108.86(12) . 7_656 ?
S2 Ag7 S1 116.90(10) . 7_656 ?
N2 Ag7 Ag2 139.5(5) . . ?
S2 Ag7 Ag2 49.95(12) . . ?
S1 Ag7 Ag2 85.80(19) 7_656 . ?
N2 Ag7 Ag4 123.7(4) . 7_656 ?
S2 Ag7 Ag4 87.7(2) . 7_656 ?
S1 Ag7 Ag4 48.48(14) 7_656 7_656 ?
Ag2 Ag7 Ag4 94.60(7) . 7_656 ?
N2 Ag7 Ag8 120.6(5) . 4_645 ?
S2 Ag7 Ag8 47.94(18) . 4_645 ?
S1 Ag7 Ag8 102.9(3) 7_656 4_645 ?
Ag2 Ag7 Ag8 90.54(14) . 4_645 ?
Ag4 Ag7 Ag8 55.3(2) 7_656 4_645 ?
N3 Ag8 S2 118.0(3) . 4_655 ?
N3 Ag8 O1 89.1(3) . 6_565 ?
S2 Ag8 O1 104.2(3) 4_655 6_565 ?
N3 Ag8 S3 118.8(3) . 6_565 ?
S2 Ag8 S3 112.3(3) 4_655 6_565 ?
O1 Ag8 S3 110.4(3) 6_565 6_565 ?
N3 Ag8 Ag4 147.8(3) . 6_565 ?
S2 Ag8 Ag4 91.9(2) 4_655 6_565 ?
O1 Ag8 Ag4 70.79(19) 6_565 6_565 ?
S3 Ag8 Ag4 51.67(11) 6_565 6_565 ?
N3 Ag8 Ag7 130.6(3) . 4_655 ?
S2 Ag8 Ag7 47.03(14) 4_655 4_655 ?
O1 Ag8 Ag7 61.3(3) 6_565 4_655 ?
S3 Ag8 Ag7 108.9(2) 6_565 4_655 ?
Ag4 Ag8 Ag7 61.30(16) 6_565 4_655 ?
C1 S1 Ag1 107.10(10) . . ?
C1 S1 Ag4 107.29(10) . . ?
Ag1 S1 Ag4 73.77(2) . . ?
C1 S1 Ag7 118.95(13) . 7_656 ?
Ag1 S1 Ag7 132.78(6) . 7_656 ?
Ag4 S1 Ag7 82.9(3) . 7_656 ?
C1 S1 Ag3 111.30(10) . 7_656 ?
Ag1 S1 Ag3 74.89(3) . 7_656 ?
Ag4 S1 Ag3 135.75(3) . 7_656 ?
C1 S1 Ag5 116.12(11) . 7_656 ?
Ag1 S1 Ag5 131.92(4) . 7_656 ?
Ag4 S1 Ag5 74.18(4) . 7_656 ?
Ag3 S1 Ag5 106.18(5) 7_656 7_656 ?
C19 S2 Ag1 112.03(9) . . ?
C19 S2 Ag7 109.96(14) . . ?
Ag1 S2 Ag7 136.59(6) . . ?
C19 S2 Ag2 107.72(9) . . ?
Ag1 S2 Ag2 76.89(2) . . ?
Ag7 S2 Ag2 80.5(3) . . ?
C19 S2 Ag5 112.32(10) . . ?
Ag1 S2 Ag5 135.65(5) . . ?
Ag2 S2 Ag5 89.32(4) . . ?
C19 S2 Ag6 114.56(15) . 4_645 ?
Ag1 S2 Ag6 83.14(13) . 4_645 ?
Ag2 S2 Ag6 137.46(12) . 4_645 ?
Ag5 S2 Ag6 79.30(13) . 4_645 ?
C19 S2 Ag8 113.92(17) . 4_645 ?
Ag1 S2 Ag8 87.91(19) . 4_645 ?
Ag2 S2 Ag8 138.36(14) . 4_645 ?
Ag5 S2 Ag8 74.88(18) . 4_645 ?
Ag6 S2 Ag8 4.9(3) 4_645 4_645 ?
C30 S3 Ag2 110.39(10) . . ?
C30 S3 Ag6 110.89(17) . 6_566 ?
Ag2 S3 Ag6 135.61(14) . 6_566 ?
C30 S3 Ag3 112.22(9) . . ?
Ag2 S3 Ag3 79.12(2) . . ?
Ag6 S3 Ag3 99.66(14) 6_566 . ?
C30 S3 Ag4 107.73(9) . . ?
Ag2 S3 Ag4 74.29(2) . . ?
Ag6 S3 Ag4 78.30(13) 6_566 . ?
Ag3 S3 Ag4 137.64(3) . . ?
C30 S3 Ag8 109.43(19) . 6_566 ?
Ag2 S3 Ag8 135.15(16) . 6_566 ?
Ag6 S3 Ag8 4.3(3) 6_566 6_566 ?
Ag3 S3 Ag8 103.94(19) . 6_566 ?
Ag4 S3 Ag8 74.69(17) . 6_566 ?
C12 O1 Ag8 110.1(3) . 6_566 ?
C12 O2 Ag4 113.4(2) . . ?
C40 O3 Ag3 125.1(2) . 7_656 ?
C40 O4 Ag1 110.9(2) . . ?
C42 O6 Ag2 99.4(4) . . ?
C7 N1 C11 117.1(3) . . ?
C7 N1 Ag3 122.4(2) . . ?
C11 N1 Ag3 120.5(2) . . ?
C13 N2 C18 118.1(4) . . ?
C13 N2 Ag7 126.4(4) . . ?
C18 N2 Ag7 111.4(5) . . ?
C13 N2 Ag5 116.1(3) . . ?
C18 N2 Ag5 122.6(3) . . ?
C25 N3 C29 117.3(3) . . ?
C25 N3 Ag8 122.1(3) . . ?
C29 N3 Ag8 120.2(3) . . ?
C25 N3 Ag6 127.4(3) . . ?
C29 N3 Ag6 114.7(3) . . ?
C6 C1 C2 111.9(3) . . ?
C6 C1 S1 111.2(2) . . ?
C2 C1 S1 109.5(2) . . ?
C6 C1 H1 108.0 . . ?
C2 C1 H1 108.0 . . ?
S1 C1 H1 108.0 . . ?
C1 C2 C3 109.8(3) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 112.2(3) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 111.4(3) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 111.0(3) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C5 111.0(3) . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 C8 122.7(3) . . ?
N1 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 116.5(3) . . ?
C10 C9 C36 121.3(3) . . ?
C8 C9 C36 122.2(3) . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
N1 C11 C10 123.0(4) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
O2 C12 O1 131.5(3) . . ?
O2 C12 C39 114.4(4) . . ?
O1 C12 C39 114.2(4) . . ?
N2 C13 C14 122.9(5) . . ?
N2 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C17 C15 C14 117.1(4) . . ?
C17 C15 C38 107.1(6) . . ?
C14 C15 C38 133.7(5) . . ?
C17 C15 C51 134.8(6) . . ?
C14 C15 C51 107.1(7) . . ?
C15 C17 C18 120.2(5) . . ?
C15 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 121.9(5) . . ?
N2 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C24 C19 C20 111.1(3) . . ?
C24 C19 S2 111.2(2) . . ?
C20 C19 S2 109.4(2) . . ?
C24 C19 H19 108.3 . . ?
C20 C19 H19 108.3 . . ?
S2 C19 H19 108.3 . . ?
C19 C20 C21 110.2(3) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 110.6(3) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 110.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.3(3) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 110.4(3) . . ?
C19 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N3 C25 C26 122.8(3) . . ?
N3 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 116.6(3) . . ?
C26 C27 C37 123.7(3) . . ?
C28 C27 C37 119.7(3) . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N3 C29 C28 123.0(3) . . ?
N3 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C31 C30 C35 111.5(3) . . ?
C31 C30 S3 111.0(2) . . ?
C35 C30 S3 109.5(2) . . ?
C31 C30 H30 108.2 . . ?
C35 C30 H30 108.2 . . ?
S3 C30 H30 108.2 . . ?
C30 C31 C32 111.6(3) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 111.4(4) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 110.7(3) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 111.3(3) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C30 C35 C34 110.4(3) . . ?
C30 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C30 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C9 C36 C37 112.4(3) . . ?
C9 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C9 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C27 C37 C36 112.6(3) . . ?
C27 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C27 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C38 C38 C15 117.6(7) 2_755 . ?
C38 C38 H38A 107.9 2_755 . ?
C15 C38 H38A 107.9 . . ?
C38 C38 H38B 107.9 2_755 . ?
C15 C38 H38B 107.9 . . ?
H38A C38 H38B 107.2 . . ?
C51 C51 C15 133.1(10) 2_755 . ?
C51 C51 H51A 103.9 2_755 . ?
C15 C51 H51A 103.9 . . ?
C51 C51 H51B 103.9 2_755 . ?
C15 C51 H51B 103.9 . . ?
H51A C51 H51B 105.4 . . ?
C16 N43 C55 121.1(7) . . ?
C16 N43 C45 121.7(7) . . ?
C55 N43 C45 117.0(7) . . ?
N43 C55 H55A 109.5 . . ?
N43 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N43 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N43 C45 H45A 109.5 . . ?
N43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O43 C16 N43 134.5(8) . . ?
O43 C16 H16 112.8 . . ?
N43 C16 H16 112.8 . . ?
C48 N46 C54 124.5(12) . . ?
C48 N46 C47 121.7(11) . . ?
C54 N46 C47 113.7(12) . . ?
N46 C54 H54A 109.5 . . ?
N46 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N46 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N46 C47 H47A 109.5 . . ?
N46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O43 C48 N46 151.0(12) . . ?
O43 C48 H48 104.5 . . ?
N46 C48 H48 104.5 . . ?
F3 C39 F2 113.0(8) . . ?
F3 C39 F1 104.0(7) . . ?
F2 C39 F1 94.8(7) . . ?
F3 C39 C12 117.2(5) . . ?
F2 C39 C12 115.4(5) . . ?
F1 C39 C12 109.1(7) . . ?
O3 C40 O4 131.0(3) . . ?
O3 C40 C41 115.0(3) . . ?
O4 C40 C41 114.0(3) . . ?
F6 C41 F4 108.3(5) . . ?
F6 C41 F5 104.1(4) . . ?
F4 C41 F5 106.9(5) . . ?
F6 C41 C40 114.4(4) . . ?
F4 C41 C40 113.0(4) . . ?
F5 C41 C40 109.5(4) . . ?
O6 C42 O5 126.9(5) . . ?
O6 C42 C44 120.2(8) . . ?
O5 C42 C44 112.9(8) . . ?
F9 C44 F7 113.9(10) . . ?
F9 C44 F8 92.3(9) . . ?
F7 C44 F8 102.9(8) . . ?
F9 C44 C42 114.0(8) . . ?
F7 C44 C42 116.6(7) . . ?
F8 C44 C42 114.0(9) . . ?
C48 O43 Ag4 134.0(6) . . ?
C16 O43 Ag4 116.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S1 C1 C6 -111.0(2) . . . . ?
Ag4 S1 C1 C6 -33.2(2) . . . . ?
Ag7 S1 C1 C6 58.2(4) 7_656 . . . ?
Ag3 S1 C1 C6 168.9(2) 7_656 . . . ?
Ag5 S1 C1 C6 47.3(3) 7_656 . . . ?
Ag1 S1 C1 C2 124.8(2) . . . . ?
Ag4 S1 C1 C2 -157.3(2) . . . . ?
Ag7 S1 C1 C2 -66.0(4) 7_656 . . . ?
Ag3 S1 C1 C2 44.8(2) 7_656 . . . ?
Ag5 S1 C1 C2 -76.8(2) 7_656 . . . ?
C6 C1 C2 C3 55.6(4) . . . . ?
S1 C1 C2 C3 179.4(3) . . . . ?
C1 C2 C3 C4 -54.8(4) . . . . ?
C2 C3 C4 C5 55.4(5) . . . . ?
C3 C4 C5 C6 -54.9(5) . . . . ?
C2 C1 C6 C5 -56.5(4) . . . . ?
S1 C1 C6 C5 -179.4(3) . . . . ?
C4 C5 C6 C1 55.7(4) . . . . ?
C11 N1 C7 C8 0.9(5) . . . . ?
Ag3 N1 C7 C8 177.8(3) . . . . ?
N1 C7 C8 C9 -0.8(5) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C7 C8 C9 C36 179.7(3) . . . . ?
C8 C9 C10 C11 1.4(7) . . . . ?
C36 C9 C10 C11 -178.7(4) . . . . ?
C7 N1 C11 C10 0.2(7) . . . . ?
Ag3 N1 C11 C10 -176.8(4) . . . . ?
C9 C10 C11 N1 -1.4(8) . . . . ?
Ag4 O2 C12 O1 6.7(5) . . . . ?
Ag4 O2 C12 C39 -172.8(4) . . . . ?
Ag8 O1 C12 O2 45.4(5) 6_566 . . . ?
Ag8 O1 C12 C39 -135.1(5) 6_566 . . . ?
C18 N2 C13 C14 3.8(6) . . . . ?
Ag7 N2 C13 C14 -151.0(4) . . . . ?
Ag5 N2 C13 C14 -156.3(3) . . . . ?
N2 C13 C14 C15 -0.3(7) . . . . ?
C13 C14 C15 C17 -3.6(8) . . . . ?
C13 C14 C15 C38 157.4(7) . . . . ?
C13 C14 C15 C51 -174.0(5) . . . . ?
C14 C15 C17 C18 4.0(10) . . . . ?
C38 C15 C17 C18 -161.8(6) . . . . ?
C51 C15 C17 C18 171.0(7) . . . . ?
C13 N2 C18 C17 -3.4(6) . . . . ?
Ag7 N2 C18 C17 155.0(4) . . . . ?
Ag5 N2 C18 C17 155.4(4) . . . . ?
C15 C17 C18 N2 -0.5(9) . . . . ?
Ag1 S2 C19 C24 -56.0(2) . . . . ?
Ag7 S2 C19 C24 135.3(4) . . . . ?
Ag2 S2 C19 C24 -138.64(19) . . . . ?
Ag5 S2 C19 C24 124.6(2) . . . . ?
Ag6 S2 C19 C24 36.5(3) 4_645 . . . ?
Ag8 S2 C19 C24 41.9(3) 4_645 . . . ?
Ag1 S2 C19 C20 -179.16(18) . . . . ?
Ag7 S2 C19 C20 12.1(4) . . . . ?
Ag2 S2 C19 C20 98.2(2) . . . . ?
Ag5 S2 C19 C20 1.4(2) . . . . ?
Ag6 S2 C19 C20 -86.7(3) 4_645 . . . ?
Ag8 S2 C19 C20 -81.3(3) 4_645 . . . ?
C24 C19 C20 C21 57.4(4) . . . . ?
S2 C19 C20 C21 -179.4(3) . . . . ?
C19 C20 C21 C22 -57.7(4) . . . . ?
C20 C21 C22 C23 57.2(4) . . . . ?
C21 C22 C23 C24 -56.3(4) . . . . ?
C20 C19 C24 C23 -56.2(4) . . . . ?
S2 C19 C24 C23 -178.4(2) . . . . ?
C22 C23 C24 C19 55.5(4) . . . . ?
C29 N3 C25 C26 1.0(5) . . . . ?
Ag8 N3 C25 C26 -171.5(3) . . . . ?
Ag6 N3 C25 C26 -170.2(3) . . . . ?
N3 C25 C26 C27 -0.1(6) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C25 C26 C27 C37 177.9(4) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C37 C27 C28 C29 -178.3(4) . . . . ?
C25 N3 C29 C28 -1.3(5) . . . . ?
Ag8 N3 C29 C28 171.2(4) . . . . ?
Ag6 N3 C29 C28 171.0(3) . . . . ?
C27 C28 C29 N3 0.8(6) . . . . ?
Ag2 S3 C30 C31 -40.3(3) . . . . ?
Ag6 S3 C30 C31 156.4(3) 6_566 . . . ?
Ag3 S3 C30 C31 46.0(3) . . . . ?
Ag4 S3 C30 C31 -119.7(3) . . . . ?
Ag8 S3 C30 C31 160.8(3) 6_566 . . . ?
Ag2 S3 C30 C35 -163.9(2) . . . . ?
Ag6 S3 C30 C35 32.8(3) 6_566 . . . ?
Ag3 S3 C30 C35 -77.7(2) . . . . ?
Ag4 S3 C30 C35 116.7(2) . . . . ?
Ag8 S3 C30 C35 37.2(3) 6_566 . . . ?
C35 C30 C31 C32 -53.5(5) . . . . ?
S3 C30 C31 C32 -176.0(3) . . . . ?
C30 C31 C32 C33 53.9(5) . . . . ?
C31 C32 C33 C34 -55.9(5) . . . . ?
C32 C33 C34 C35 57.9(4) . . . . ?
C31 C30 C35 C34 54.9(4) . . . . ?
S3 C30 C35 C34 178.2(3) . . . . ?
C33 C34 C35 C30 -57.2(4) . . . . ?
C10 C9 C36 C37 60.3(5) . . . . ?
C8 C9 C36 C37 -119.8(4) . . . . ?
C26 C27 C37 C36 -86.5(5) . . . . ?
C28 C27 C37 C36 91.9(4) . . . . ?
C9 C36 C37 C27 75.8(4) . . . . ?
C17 C15 C38 C38 140.9(4) . . . 2_755 ?
C14 C15 C38 C38 -21.5(10) . . . 2_755 ?
C17 C15 C51 C51 126.4(11) . . . 2_755 ?
C14 C15 C51 C51 -65.7(12) . . . 2_755 ?
C55 N43 C16 O43 2.4(13) . . . . ?
C45 N43 C16 O43 177.2(8) . . . . ?
C54 N46 C48 O43 -152(2) . . . . ?
C47 N46 C48 O43 26(3) . . . . ?
O2 C12 C39 F3 33.1(10) . . . . ?
O1 C12 C39 F3 -146.5(8) . . . . ?
O2 C12 C39 F2 170.1(8) . . . . ?
O1 C12 C39 F2 -9.5(11) . . . . ?
O2 C12 C39 F1 -84.7(7) . . . . ?
O1 C12 C39 F1 95.8(7) . . . . ?
Ag3 O3 C40 O4 36.9(5) 7_656 . . . ?
Ag3 O3 C40 C41 -145.6(3) 7_656 . . . ?
Ag1 O4 C40 O3 3.5(5) . . . . ?
Ag1 O4 C40 C41 -174.0(3) . . . . ?
O3 C40 C41 F6 149.0(4) . . . . ?
O4 C40 C41 F6 -33.1(6) . . . . ?
O3 C40 C41 F4 24.4(7) . . . . ?
O4 C40 C41 F4 -157.6(5) . . . . ?
O3 C40 C41 F5 -94.6(4) . . . . ?
O4 C40 C41 F5 83.3(5) . . . . ?
Ag2 O6 C42 O5 4.1(6) . . . . ?
Ag2 O6 C42 C44 -175.3(5) . . . . ?
O6 C42 C44 F9 97.2(12) . . . . ?
O5 C42 C44 F9 -82.3(12) . . . . ?
O6 C42 C44 F7 -126.8(10) . . . . ?
O5 C42 C44 F7 53.7(11) . . . . ?
O6 C42 C44 F8 -7.1(11) . . . . ?
O5 C42 C44 F8 173.5(8) . . . . ?
N46 C48 O43 Ag4 -148.4(16) . . . . ?
N43 C16 O43 Ag4 -98.8(9) . . . . ?

_refine_diff_density_max         1.480
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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_26_02_90K
_database_code_depnum_ccdc_archive 'CCDC 2379541'
loop_
_audit_author_name
_audit_author_address
'Sukhendu Mandal'
;IISERTVM
India
;
_audit_update_record             
;
2024-08-24 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2024-08-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H45 Ag6 F9 N6 O6 S3, C3 H7 N O'
_chemical_formula_sum            'C42 H52 Ag6 F9 N7 O7 S3'
_chemical_formula_weight         1681.30
_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 0.0030 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 -0.9078 1.0765 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1207 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.994(5)
_cell_length_b                   14.021(3)
_cell_length_c                   29.259(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.57(3)
_cell_angle_gamma                90
_cell_volume                     11063(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5367
_cell_measurement_temperature    90
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      1.6
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6560
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            61389
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.612
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Huber Kappa Goniometer, Pilatus 2M detector'
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_radiation_wavelength     0.700
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8609
_reflns_number_total             9951
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9951
_refine_ls_number_restraints     744
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.088
_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)+(0.1172P)²+71.4546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.1931
_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
 N7-C41 \\sim N7-C23
 with sigma of 0.02
 C30-C29 \\sim C31-C30 \\sim C31-C19 \\sim C34-C19 \\sim C34-C33 \\sim C33-C29
 with sigma of 0.02
 C29-C31 \\sim C31-C34 \\sim C29-C34 \\sim C30-C19 \\sim C19-C33 \\sim C30-C33
 with sigma of 0.02
 F9-C42 \\sim F8-C42 \\sim F7-C42
 with sigma of 0.02
 F8-F9 \\sim F9-F7 \\sim F8-F7
 with sigma of 0.02
 C28-C27 \\sim C27-C26 \\sim C32-C28 \\sim C32-C18
 with sigma of 0.02
 N3-C26 \\sim N3-C18
 with sigma of 0.02
 N5-C9 \\sim N4-C28 \\sim N9-C28 \\sim N8-C9
 with sigma of 0.02
 N5-N4 \\sim N9-N8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5 \\sim C39 \\sim O6: within 5A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 5A
C29 \\sim C30 \\sim C33 \\sim C34 \\sim C19 \\sim C31: within 5A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 5A
O40 \\sim C7 \\sim N7 \\sim C23 \\sim C41: within 5A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 5A
F9 \\sim F7 \\sim F8 \\sim C42: within 5A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 5A
N3 \\sim C26 \\sim C27 \\sim C28 \\sim C32 \\sim C18: within 5A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 5A
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17: within 5A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 5A
N4 \\sim N5 \\sim N9 \\sim N8: within 5A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 5A
Uanis(O6) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C41) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(O40) \\sim Ueq: with sigma of 0.03 and sigma for terminal
atoms of 0.06
Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(C42) \\sim
Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 O5, C39, O6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C29, C30, C31, C19, C34, C33
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O40, C7, N7, C23, C41
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F9, F7, F8, C42
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N3, C26, C27, C28, C32, C18
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C12, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N4, N9, N5, N8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(N9)=Sof(N8)=1-FVAR(1)
 Sof(N4)=Sof(N5)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C19(H19A,H19B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B)
6.c Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C41(H41A,H41B,H41C)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C43(H43), C8(H8), C10(H10), C11(H11), C18(H18), C20(H20), C21(H21),
 C24(H24), C25(H25), C26(H26), C27(H27), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.17658(2) 0.37675(5) 0.51726(2) 0.05673(18) Uani 1 1 d . . . . .
Ag2 Ag 0.73021(2) 0.21043(5) 0.87708(2) 0.06273(19) Uani 1 1 d . . . . .
Ag3 Ag 0.75460(2) 0.07160(5) 0.95462(2) 0.06129(19) Uani 1 1 d . . . . .
Ag4 Ag 0.38039(2) 0.27601(5) 0.53749(2) 0.0658(2) Uani 1 1 d . . . . .
Ag5 Ag 0.27991(2) 0.40504(5) 0.56012(2) 0.0665(2) Uani 1 1 d . . . . .
Ag6 Ag 0.34888(3) 0.30985(6) 0.42552(2) 0.0756(2) Uani 1 1 d . . . . .
S1 S 0.17216(6) 0.36011(13) 0.43334(6) 0.0504(4) Uani 1 1 d . . . . .
S2 S 0.20705(6) 0.32814(15) 0.59354(6) 0.0546(4) Uani 1 1 d . . . . .
S3 S 0.33575(6) 0.40532(13) 0.49605(6) 0.0525(4) Uani 1 1 d . . . . .
F1 F -0.0228(2) 0.3994(6) 0.5255(3) 0.119(3) Uani 1 1 d . . . . .
F2 F 0.0092(2) 0.3627(6) 0.5913(2) 0.115(2) Uani 1 1 d . . . . .
F3 F 0.0183(3) 0.5020(6) 0.5653(3) 0.132(3) Uani 1 1 d . . . . .
F4 F 0.8012(4) -0.0388(8) 0.7794(3) 0.160(4) Uani 1 1 d . . . . .
F5 F 0.7685(4) -0.1484(6) 0.8192(3) 0.139(3) Uani 1 1 d . . . . .
F6 F 0.8440(3) -0.1027(7) 0.8326(3) 0.147(3) Uani 1 1 d . . . . .
F7 F 0.3057(7) 0.6582(14) 0.6810(7) 0.295(7) Uani 1 1 d D U . . .
F8 F 0.3457(7) 0.5576(13) 0.7083(6) 0.297(7) Uani 1 1 d D U . . .
F9 F 0.3746(6) 0.6494(11) 0.6679(6) 0.271(7) Uani 1 1 d D U . . .
O1 O 0.0945(2) 0.4406(5) 0.5216(2) 0.0803(17) Uani 1 1 d . . . . .
O2 O 0.0656(2) 0.2911(5) 0.5239(2) 0.0794(17) Uani 1 1 d . . . . .
O3 O 0.7705(3) 0.0806(5) 0.8396(2) 0.092(2) Uani 1 1 d . . . . .
O4 O 0.7818(3) -0.0292(5) 0.8953(2) 0.0820(18) Uani 1 1 d . . . . .
O5 O 0.2850(5) 0.5352(8) 0.6177(4) 0.143(3) Uani 1 1 d . U . . .
O6 O 0.3417(6) 0.4564(11) 0.6230(5) 0.175(4) Uani 1 1 d . U . . .
C7 C 0.2013(10) 0.6110(13) 0.5410(8) 0.182(6) Uani 1 1 d . U . . .
H7 H 0.169855 0.582656 0.545281 0.219 Uiso 1 1 calc R U . . .
N1 N 0.4496(2) 0.2899(5) 0.5852(2) 0.0660(16) Uani 1 1 d . . . . .
N2 N 0.4050(3) 0.3484(7) 0.3720(3) 0.083(2) Uani 1 1 d . . . . .
N3 N 0.6860(3) 0.2420(7) 0.8102(3) 0.102(3) Uani 1 1 d D U . . .
N4 N 0.5916(5) 0.2339(10) 0.6918(4) 0.077(3) Uani 0.625(19) 1 d D U P A 1
N5 N 0.5562(5) 0.2923(12) 0.6957(5) 0.082(4) Uani 0.625(19) 1 d D U P A 1
N9 N 0.5714(7) 0.3074(16) 0.7152(7) 0.078(5) Uani 0.375(19) 1 d D U P A 2
N8 N 0.5701(7) 0.2525(17) 0.6807(7) 0.075(5) Uani 0.375(19) 1 d D U P A 2
N6 N 0.5081(3) 0.3663(10) 0.2706(3) 0.119(4) Uani 1 1 d . . . . .
N7 N 0.2054(7) 0.6804(10) 0.5639(6) 0.171(5) Uani 1 1 d D U . . .
C1 C 0.1554(3) 0.5515(6) 0.4124(3) 0.069(2) Uani 1 1 d . . . . .
H1A H 0.186163 0.549726 0.395243 0.083 Uiso 1 1 calc R U . . .
H1B H 0.164588 0.567062 0.444667 0.083 Uiso 1 1 calc R U . . .
C2 C 0.1307(2) 0.4545(6) 0.4101(2) 0.0540(16) Uani 1 1 d . . . . .
H2 H 0.101057 0.457008 0.429287 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1129(3) 0.4298(6) 0.3616(3) 0.066(2) Uani 1 1 d . . . . .
H3A H 0.096084 0.367012 0.361420 0.079 Uiso 1 1 calc R U . . .
H3B H 0.141721 0.425014 0.341925 0.079 Uiso 1 1 calc R U . . .
C4 C 0.0768(3) 0.5059(7) 0.3421(3) 0.075(2) Uani 1 1 d . . . . .
H4A H 0.067299 0.490549 0.309858 0.090 Uiso 1 1 calc R U . . .
H4B H 0.046364 0.506007 0.359726 0.090 Uiso 1 1 calc R U . . .
C5 C 0.1004(4) 0.6026(8) 0.3446(3) 0.087(3) Uani 1 1 d . . . . .
H5A H 0.075627 0.650590 0.333848 0.104 Uiso 1 1 calc R U . . .
H5B H 0.127972 0.604188 0.323377 0.104 Uiso 1 1 calc R U . . .
C6 C 0.1204(4) 0.6308(7) 0.3919(3) 0.081(2) Uani 1 1 d . . . . .
H6A H 0.092476 0.640839 0.412197 0.097 Uiso 1 1 calc R U . . .
H6B H 0.138935 0.691553 0.390092 0.097 Uiso 1 1 calc R U . . .
C43 C 0.4536(3) 0.3576(8) 0.6167(3) 0.081(3) Uani 1 1 d . . . . .
H43 H 0.430676 0.409087 0.615999 0.097 Uiso 1 1 calc R U . . .
C8 C 0.4919(4) 0.3534(9) 0.6514(4) 0.096(3) Uani 1 1 d . . . . .
H8 H 0.494201 0.401241 0.674408 0.116 Uiso 1 1 calc R U . . .
C9 C 0.5243(3) 0.2830(8) 0.6517(3) 0.079(3) Uani 1 1 d D . . . .
C10 C 0.5205(3) 0.2134(9) 0.6199(4) 0.089(3) Uani 1 1 d . . . . .
H10 H 0.543131 0.161492 0.620305 0.107 Uiso 1 1 calc R U . . .
C11 C 0.4822(3) 0.2200(7) 0.5866(3) 0.076(2) Uani 1 1 d . . . . .
H11 H 0.479488 0.171879 0.563739 0.091 Uiso 1 1 calc R U . . .
C12 C 0.1835(4) 0.4049(9) 0.6390(3) 0.085(2) Uani 1 1 d . U . . .
H12 H 0.199222 0.469202 0.636696 0.102 Uiso 1 1 calc R U . . .
C13 C 0.1279(4) 0.4164(9) 0.6324(3) 0.091(3) Uani 1 1 d . U . . .
H13A H 0.111849 0.352897 0.631474 0.109 Uiso 1 1 calc R U . . .
H13B H 0.119864 0.448965 0.602974 0.109 Uiso 1 1 calc R U . . .
C14 C 0.1081(4) 0.4753(11) 0.6720(3) 0.107(3) Uani 1 1 d . U . . .
H14A H 0.119379 0.542143 0.669028 0.129 Uiso 1 1 calc R U . . .
H14B H 0.071408 0.475302 0.669469 0.129 Uiso 1 1 calc R U . . .
C15 C 0.1242(5) 0.4397(13) 0.7171(4) 0.124(3) Uani 1 1 d . U . . .
H15A H 0.114454 0.486814 0.740209 0.148 Uiso 1 1 calc R U . . .
H15B H 0.105888 0.379995 0.722798 0.148 Uiso 1 1 calc R U . . .
C16 C 0.1759(5) 0.4210(12) 0.7240(4) 0.125(3) Uani 1 1 d . U . . .
H16A H 0.181364 0.386209 0.753204 0.150 Uiso 1 1 calc R U . . .
H16B H 0.193691 0.482617 0.726894 0.150 Uiso 1 1 calc R U . . .
C17 C 0.1984(5) 0.3628(11) 0.6856(3) 0.108(3) Uani 1 1 d . U . . .
H17A H 0.234963 0.362609 0.689846 0.130 Uiso 1 1 calc R U . . .
H17B H 0.186681 0.295965 0.687068 0.130 Uiso 1 1 calc R U . . .
C18 C 0.6483(5) 0.3014(11) 0.8121(4) 0.123(3) Uani 1 1 d D U . . .
H18 H 0.645138 0.336786 0.839508 0.148 Uiso 1 1 calc R U . . .
C19 C 0.4468(5) 0.6483(13) 0.5075(7) 0.171(4) Uani 1 1 d D U . . .
H19A H 0.464851 0.708627 0.502419 0.205 Uiso 1 1 calc R U . . .
H19B H 0.464788 0.613293 0.532551 0.205 Uiso 1 1 calc R U . . .
C20 C 0.4531(4) 0.3390(9) 0.3823(3) 0.088(3) Uani 1 1 d . . . . .
H20 H 0.464188 0.326244 0.412944 0.106 Uiso 1 1 calc R U . . .
C21 C 0.4883(4) 0.3477(11) 0.3478(3) 0.100(4) Uani 1 1 d . . . . .
H21 H 0.522793 0.341409 0.355193 0.120 Uiso 1 1 calc R U . . .
C22 C 0.4717(4) 0.3652(11) 0.3040(4) 0.100(4) Uani 1 1 d . . . . .
C23 C 0.2522(9) 0.7350(14) 0.5679(8) 0.194(6) Uani 1 1 d D U . . .
H23A H 0.248099 0.789591 0.588279 0.291 Uiso 1 1 calc R U . . .
H23B H 0.278764 0.693724 0.580477 0.291 Uiso 1 1 calc R U . . .
H23C H 0.260772 0.757748 0.537596 0.291 Uiso 1 1 calc R U . . .
C24 C 0.4212(4) 0.3760(10) 0.2939(4) 0.104(4) Uani 1 1 d . . . . .
H24 H 0.408818 0.390417 0.263784 0.124 Uiso 1 1 calc R U . . .
C25 C 0.3905(4) 0.3652(10) 0.3284(4) 0.095(3) Uani 1 1 d . . . . .
H25 H 0.355915 0.369761 0.321297 0.114 Uiso 1 1 calc R U . . .
C26 C 0.6923(5) 0.1919(10) 0.7728(4) 0.116(3) Uani 1 1 d D U . . .
H26 H 0.720425 0.151606 0.771140 0.139 Uiso 1 1 calc R U . . .
C27 C 0.6578(5) 0.1973(11) 0.7349(4) 0.129(3) Uani 1 1 d D U . . .
H27 H 0.661987 0.160418 0.708137 0.155 Uiso 1 1 calc R U . . .
C28 C 0.6181(4) 0.2577(9) 0.7384(4) 0.129(3) Uani 1 1 d D U . . .
C29 C 0.3723(4) 0.5150(9) 0.4931(6) 0.125(3) Uani 1 1 d D U . . .
H29 H 0.352330 0.544439 0.467191 0.150 Uiso 1 1 calc R U . . .
C30 C 0.4165(5) 0.5072(10) 0.4701(6) 0.151(4) Uani 1 1 d D U . . .
H30A H 0.408271 0.485501 0.438499 0.181 Uiso 1 1 calc R U . . .
H30B H 0.437058 0.456877 0.485315 0.181 Uiso 1 1 calc R U . . .
C31 C 0.4463(6) 0.5937(11) 0.4679(6) 0.159(4) Uani 1 1 d D U . . .
H31A H 0.480840 0.575738 0.461553 0.191 Uiso 1 1 calc R U . . .
H31B H 0.433353 0.633170 0.441928 0.191 Uiso 1 1 calc R U . . .
C32 C 0.6124(5) 0.3163(12) 0.7766(4) 0.137(3) Uani 1 1 d D U . . .
H32 H 0.586601 0.362071 0.778265 0.164 Uiso 1 1 calc R U . . .
C33 C 0.3660(6) 0.5871(11) 0.5235(7) 0.172(4) Uani 1 1 d D U . . .
H33A H 0.370718 0.560156 0.554656 0.206 Uiso 1 1 calc R U . . .
H33B H 0.330989 0.608248 0.520020 0.206 Uiso 1 1 calc R U . . .
C34 C 0.3966(6) 0.6702(11) 0.5212(7) 0.169(4) Uani 1 1 d D U . . .
H34A H 0.398516 0.701472 0.551605 0.203 Uiso 1 1 calc R U . . .
H34B H 0.381032 0.715740 0.499077 0.203 Uiso 1 1 calc R U . . .
C35 C 0.0644(3) 0.3766(8) 0.5309(3) 0.073(2) Uani 1 1 d . . . . .
C36 C 0.0171(4) 0.4112(9) 0.5529(4) 0.087(3) Uani 1 1 d . . . . .
C37 C 0.7814(3) 0.0025(8) 0.8557(3) 0.075(2) Uani 1 1 d . . . . .
C38 C 0.7985(5) -0.0724(11) 0.8210(4) 0.104(4) Uani 1 1 d . . . . .
C39 C 0.3260(8) 0.5351(15) 0.6349(7) 0.141(4) Uani 1 1 d . U . . .
O40 O 0.2221(7) 0.5671(10) 0.5158(5) 0.206(6) Uani 1 1 d . U . . .
C41 C 0.1742(10) 0.7089(18) 0.6003(9) 0.221(7) Uani 1 1 d D U . . .
H41A H 0.186225 0.769464 0.613322 0.331 Uiso 1 1 calc R U . . .
H41B H 0.140050 0.716873 0.588057 0.331 Uiso 1 1 calc R U . . .
H41C H 0.175144 0.659823 0.624124 0.331 Uiso 1 1 calc R U . . .
C42 C 0.3378(7) 0.5990(18) 0.6719(10) 0.220(8) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag3 2.9437(11) 8_455 ?
Ag1 Ag4 3.0491(10) 7_556 ?
Ag1 Ag5 3.0324(11) . ?
Ag1 Ag6 3.1975(11) 7_556 ?
Ag1 S1 2.4639(18) . ?
Ag1 S2 2.4409(19) . ?
Ag1 O1 2.398(6) . ?
Ag2 Ag3 3.0390(10) . ?
Ag2 Ag5 3.3078(11) 2_656 ?
Ag2 S1 2.5252(19) 8_556 ?
Ag2 S2 2.490(2) 2_656 ?
Ag2 O3 2.409(7) . ?
Ag2 N3 2.289(7) . ?
Ag3 Ag5 3.1486(11) 8_556 ?
Ag3 Ag6 3.1873(11) 8_556 ?
Ag3 S1 2.4764(18) 8_556 ?
Ag3 S3 2.4768(19) 8_556 ?
Ag3 O4 2.379(6) . ?
Ag4 Ag5 3.3509(10) . ?
Ag4 S1 2.5477(19) 7_556 ?
Ag4 S3 2.465(2) . ?
Ag4 O2 2.546(6) 7_556 ?
Ag4 N1 2.289(6) . ?
Ag5 S2 2.482(2) . ?
Ag5 S3 2.4576(19) . ?
Ag5 O5 2.484(11) . ?
Ag5 O6 2.532(15) . ?
Ag6 S2 2.502(2) 7_556 ?
Ag6 S3 2.498(2) . ?
Ag6 N2 2.292(7) . ?
S1 C2 1.844(7) . ?
S2 C12 1.846(8) . ?
S3 C29 1.831(10) . ?
F1 C36 1.322(13) . ?
F2 C36 1.338(12) . ?
F3 C36 1.323(14) . ?
F4 C38 1.308(15) . ?
F5 C38 1.337(17) . ?
F6 C38 1.331(14) . ?
F7 C42 1.236(19) . ?
F8 C42 1.225(19) . ?
F9 C42 1.230(18) . ?
O1 C35 1.249(12) . ?
O2 C35 1.216(12) . ?
O3 C37 1.223(13) . ?
O4 C37 1.239(12) . ?
O5 C39 1.20(2) . ?
O6 C39 1.24(2) . ?
C7 H7 0.9500 . ?
C7 N7 1.18(2) . ?
C7 O40 1.13(3) . ?
N1 C43 1.324(12) . ?
N1 C11 1.317(12) . ?
N2 C20 1.329(13) . ?
N2 C25 1.337(13) . ?
N3 C18 1.319(14) . ?
N3 C26 1.319(14) . ?
N4 N5 1.266(16) . ?
N4 C28 1.550(13) . ?
N5 C9 1.522(13) . ?
N9 N8 1.268(19) . ?
N9 C28 1.567(15) . ?
N8 C9 1.528(15) . ?
N6 N6 1.263(18) 2_655 ?
N6 C22 1.417(13) . ?
N7 C23 1.48(2) . ?
N7 C41 1.44(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(12) . ?
C1 C6 1.560(13) . ?
C2 H2 1.0000 . ?
C2 C3 1.518(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.537(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.498(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C8 1.418(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.320(16) . ?
C9 C10 1.348(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(13) . ?
C11 H11 0.9500 . ?
C12 H12 1.0000 . ?
C12 C13 1.514(13) . ?
C12 C17 1.522(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.538(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.457(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.426(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.536(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C32 1.404(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C31 1.390(13) . ?
C19 C34 1.464(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.421(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.362(15) . ?
C22 C24 1.390(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.341(14) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.415(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(14) . ?
C28 C32 1.399(14) . ?
C29 H29 1.0000 . ?
C29 C30 1.400(11) . ?
C29 C33 1.362(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.460(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.431(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.535(12) . ?
C37 C38 1.547(14) . ?
C39 C42 1.43(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
Ag3 Ag1 Ag4 101.75(3) 8_455 7_556 ?
Ag3 Ag1 Ag5 63.57(2) 8_455 . ?
Ag3 Ag1 Ag6 134.74(3) 8_455 7_556 ?
Ag4 Ag1 Ag6 65.49(3) 7_556 7_556 ?
Ag5 Ag1 Ag4 137.90(3) . 7_556 ?
Ag5 Ag1 Ag6 96.08(3) . 7_556 ?
S1 Ag1 Ag3 53.62(4) . 8_455 ?
S1 Ag1 Ag4 53.79(5) . 7_556 ?
S1 Ag1 Ag5 115.28(5) . . ?
S1 Ag1 Ag6 116.25(5) . 7_556 ?
S2 Ag1 Ag3 114.64(5) . 8_455 ?
S2 Ag1 Ag4 115.19(6) . 7_556 ?
S2 Ag1 Ag5 52.59(5) . . ?
S2 Ag1 Ag6 50.53(5) . 7_556 ?
S2 Ag1 S1 152.14(6) . . ?
O1 Ag1 Ag3 129.03(16) . 8_455 ?
O1 Ag1 Ag4 81.08(19) . 7_556 ?
O1 Ag1 Ag5 139.80(18) . . ?
O1 Ag1 Ag6 93.26(17) . 7_556 ?
O1 Ag1 S1 94.87(17) . . ?
O1 Ag1 S2 109.25(16) . . ?
Ag3 Ag2 Ag5 97.71(3) . 2_656 ?
S1 Ag2 Ag3 51.86(4) 8_556 . ?
S1 Ag2 Ag5 83.78(5) 8_556 2_656 ?
S2 Ag2 Ag3 92.62(5) 2_656 . ?
S2 Ag2 Ag5 48.19(5) 2_656 2_656 ?
S2 Ag2 S1 117.83(6) 2_656 8_556 ?
O3 Ag2 Ag3 76.61(17) . . ?
O3 Ag2 Ag5 157.9(2) . 2_656 ?
O3 Ag2 S1 107.84(18) . 8_556 ?
O3 Ag2 S2 110.1(2) . 2_656 ?
N3 Ag2 Ag3 148.1(2) . . ?
N3 Ag2 Ag5 105.2(3) . 2_656 ?
N3 Ag2 S1 108.5(2) . 8_556 ?
N3 Ag2 S2 119.2(2) . 2_656 ?
N3 Ag2 O3 89.2(3) . . ?
Ag1 Ag3 Ag2 99.80(3) 8_556 . ?
Ag1 Ag3 Ag5 59.59(3) 8_556 8_556 ?
Ag1 Ag3 Ag6 129.80(3) 8_556 8_556 ?
Ag2 Ag3 Ag5 134.07(3) . 8_556 ?
Ag2 Ag3 Ag6 67.38(3) . 8_556 ?
Ag5 Ag3 Ag6 93.84(3) 8_556 8_556 ?
S1 Ag3 Ag1 53.23(4) 8_556 8_556 ?
S1 Ag3 Ag2 53.32(5) 8_556 . ?
S1 Ag3 Ag5 111.05(5) 8_556 8_556 ?
S1 Ag3 Ag6 116.78(5) 8_556 8_556 ?
S1 Ag3 S3 146.89(7) 8_556 8_556 ?
S3 Ag3 Ag1 107.75(5) 8_556 8_556 ?
S3 Ag3 Ag2 116.03(5) 8_556 . ?
S3 Ag3 Ag5 50.08(5) 8_556 8_556 ?
S3 Ag3 Ag6 50.46(5) 8_556 8_556 ?
O4 Ag3 Ag1 148.54(19) . 8_556 ?
O4 Ag3 Ag2 84.22(17) . . ?
O4 Ag3 Ag5 135.76(16) . 8_556 ?
O4 Ag3 Ag6 80.71(19) . 8_556 ?
O4 Ag3 S1 110.46(17) . 8_556 ?
O4 Ag3 S3 98.02(17) . 8_556 ?
Ag1 Ag4 Ag5 95.13(3) 7_556 . ?
S1 Ag4 Ag1 51.28(4) 7_556 7_556 ?
S1 Ag4 Ag5 82.56(5) 7_556 . ?
S3 Ag4 Ag1 91.97(5) . 7_556 ?
S3 Ag4 Ag5 47.01(4) . . ?
S3 Ag4 S1 116.65(6) . 7_556 ?
S3 Ag4 O2 101.98(18) . 7_556 ?
O2 Ag4 Ag1 70.18(15) 7_556 7_556 ?
O2 Ag4 Ag5 146.48(16) 7_556 . ?
O2 Ag4 S1 107.75(18) 7_556 7_556 ?
N1 Ag4 Ag1 139.32(19) . 7_556 ?
N1 Ag4 Ag5 118.6(2) . . ?
N1 Ag4 S1 108.09(18) . 7_556 ?
N1 Ag4 S3 127.22(19) . . ?
N1 Ag4 O2 89.1(2) . 7_556 ?
Ag1 Ag5 Ag2 91.40(3) . 2_656 ?
Ag1 Ag5 Ag3 56.84(3) . 8_455 ?
Ag1 Ag5 Ag4 125.82(3) . . ?
Ag2 Ag5 Ag4 75.65(3) 2_656 . ?
Ag3 Ag5 Ag2 127.64(3) 8_455 2_656 ?
Ag3 Ag5 Ag4 90.25(3) 8_455 . ?
S2 Ag5 Ag1 51.37(4) . . ?
S2 Ag5 Ag2 48.40(5) . 2_656 ?
S2 Ag5 Ag3 106.89(5) . 8_455 ?
S2 Ag5 Ag4 120.40(5) . . ?
S2 Ag5 O5 94.1(3) . . ?
S2 Ag5 O6 110.2(4) . . ?
S3 Ag5 Ag1 105.61(5) . . ?
S3 Ag5 Ag2 119.59(5) . 2_656 ?
S3 Ag5 Ag3 50.62(5) . 8_455 ?
S3 Ag5 Ag4 47.20(5) . . ?
S3 Ag5 S2 145.62(7) . . ?
S3 Ag5 O5 120.0(3) . . ?
S3 Ag5 O6 98.5(3) . . ?
O5 Ag5 Ag1 113.5(3) . . ?
O5 Ag5 Ag2 103.5(3) . 2_656 ?
O5 Ag5 Ag3 126.3(3) . 8_455 ?
O5 Ag5 Ag4 120.7(3) . . ?
O5 Ag5 O6 44.2(5) . . ?
O6 Ag5 Ag1 154.3(3) . . ?
O6 Ag5 Ag2 84.2(4) . 2_656 ?
O6 Ag5 Ag3 142.2(4) . 8_455 ?
O6 Ag5 Ag4 77.6(3) . . ?
Ag3 Ag6 Ag1 95.38(3) 8_455 7_556 ?
S2 Ag6 Ag1 48.86(5) 7_556 7_556 ?
S2 Ag6 Ag3 88.95(5) 7_556 8_455 ?
S3 Ag6 Ag1 87.94(5) . 7_556 ?
S3 Ag6 Ag3 49.86(5) . 8_455 ?
S3 Ag6 S2 119.47(6) . 7_556 ?
N2 Ag6 Ag1 135.7(2) . 7_556 ?
N2 Ag6 Ag3 128.3(2) . 8_455 ?
N2 Ag6 S2 116.1(2) . 7_556 ?
N2 Ag6 S3 124.1(2) . . ?
Ag1 S1 Ag2 133.08(7) . 8_455 ?
Ag1 S1 Ag3 73.15(6) . 8_455 ?
Ag1 S1 Ag4 74.93(5) . 7_556 ?
Ag2 S1 Ag4 107.22(7) 8_455 7_556 ?
Ag3 S1 Ag2 74.83(5) 8_455 8_455 ?
Ag3 S1 Ag4 135.48(7) 8_455 7_556 ?
C2 S1 Ag1 107.6(2) . . ?
C2 S1 Ag2 115.1(2) . 8_455 ?
C2 S1 Ag3 109.8(3) . 8_455 ?
C2 S1 Ag4 108.9(2) . 7_556 ?
Ag1 S2 Ag2 134.17(7) . 2_656 ?
Ag1 S2 Ag5 76.04(6) . . ?
Ag1 S2 Ag6 80.61(6) . 7_556 ?
Ag2 S2 Ag6 87.63(7) 2_656 7_556 ?
Ag5 S2 Ag2 83.41(6) . 2_656 ?
Ag5 S2 Ag6 136.81(7) . 7_556 ?
C12 S2 Ag1 112.6(3) . . ?
C12 S2 Ag2 112.8(3) . 2_656 ?
C12 S2 Ag5 109.6(4) . . ?
C12 S2 Ag6 112.8(4) . 7_556 ?
Ag3 S3 Ag6 79.68(6) 8_455 . ?
Ag4 S3 Ag3 137.63(8) . 8_455 ?
Ag4 S3 Ag6 85.87(6) . . ?
Ag5 S3 Ag3 79.29(5) . 8_455 ?
Ag5 S3 Ag4 85.79(6) . . ?
Ag5 S3 Ag6 138.06(7) . . ?
C29 S3 Ag3 109.5(6) . 8_455 ?
C29 S3 Ag4 112.8(6) . . ?
C29 S3 Ag5 112.8(4) . . ?
C29 S3 Ag6 108.3(4) . . ?
C35 O1 Ag1 110.8(6) . . ?
C35 O2 Ag4 120.1(6) . 7_556 ?
C37 O3 Ag2 127.4(6) . . ?
C37 O4 Ag3 118.6(6) . . ?
C39 O5 Ag5 107.8(14) . . ?
C39 O6 Ag5 103.6(14) . . ?
N7 C7 H7 109.3 . . ?
O40 C7 H7 109.3 . . ?
O40 C7 N7 141(3) . . ?
C43 N1 Ag4 121.6(6) . . ?
C11 N1 Ag4 118.8(6) . . ?
C11 N1 C43 118.6(8) . . ?
C20 N2 Ag6 119.4(7) . . ?
C20 N2 C25 118.3(8) . . ?
C25 N2 Ag6 121.3(6) . . ?
C18 N3 Ag2 117.4(7) . . ?
C18 N3 C26 120.0(10) . . ?
C26 N3 Ag2 121.7(8) . . ?
N5 N4 C28 95.7(10) . . ?
N4 N5 C9 105.5(12) . . ?
N8 N9 C28 94.0(13) . . ?
N9 N8 C9 105.4(16) . . ?
N6 N6 C22 115.9(11) 2_655 . ?
C7 N7 C23 122(2) . . ?
C7 N7 C41 127(2) . . ?
C41 N7 C23 108.9(18) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C2 C1 C6 111.5(7) . . ?
C6 C1 H1A 109.3 . . ?
C6 C1 H1B 109.3 . . ?
S1 C2 H2 107.8 . . ?
C1 C2 S1 111.8(5) . . ?
C1 C2 H2 107.8 . . ?
C1 C2 C3 111.6(7) . . ?
C3 C2 S1 110.0(5) . . ?
C3 C2 H2 107.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 C4 110.9(7) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 C3 110.5(8) . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C4 C5 C6 114.4(8) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C5 C6 C1 110.4(8) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N1 C43 H43 119.9 . . ?
N1 C43 C8 120.2(10) . . ?
C8 C43 H43 119.9 . . ?
C43 C8 H8 120.1 . . ?
C9 C8 C43 119.8(11) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 N5 106.9(10) . . ?
C8 C9 N8 137.0(12) . . ?
C8 C9 C10 120.5(8) . . ?
C10 C9 N5 131.9(10) . . ?
C10 C9 N8 102.5(11) . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.8(10) . . ?
C11 C10 H10 121.1 . . ?
N1 C11 C10 123.1(10) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
S2 C12 H12 108.4 . . ?
C13 C12 S2 109.9(7) . . ?
C13 C12 H12 108.4 . . ?
C13 C12 C17 112.1(9) . . ?
C17 C12 S2 109.5(7) . . ?
C17 C12 H12 108.4 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C12 C13 C14 109.7(9) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.4(10) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C14 116.2(12) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C15 C16 C17 114.2(11) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C12 C17 C16 110.6(9) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N3 C18 H18 117.6 . . ?
N3 C18 C32 124.8(14) . . ?
C32 C18 H18 117.6 . . ?
H19A C19 H19B 107.9 . . ?
C31 C19 H19A 109.3 . . ?
C31 C19 H19B 109.3 . . ?
C31 C19 C34 111.7(12) . . ?
C34 C19 H19A 109.3 . . ?
C34 C19 H19B 109.3 . . ?
N2 C20 H20 119.7 . . ?
N2 C20 C21 120.6(10) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.7(10) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 N6 116.2(10) . . ?
C21 C22 C24 119.9(9) . . ?
C24 C22 N6 123.8(10) . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24 121.3 . . ?
C25 C24 C22 117.4(11) . . ?
C25 C24 H24 121.3 . . ?
N2 C25 C24 125.0(10) . . ?
N2 C25 H25 117.5 . . ?
C24 C25 H25 117.5 . . ?
N3 C26 H26 119.4 . . ?
N3 C26 C27 121.1(13) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 121.2 . . ?
C28 C27 C26 117.5(13) . . ?
C28 C27 H27 121.2 . . ?
C27 C28 N4 97.6(10) . . ?
C27 C28 N9 148.9(13) . . ?
C27 C28 C32 122.3(11) . . ?
C32 C28 N4 140.1(12) . . ?
C32 C28 N9 88.4(12) . . ?
S3 C29 H29 96.3 . . ?
C30 C29 S3 115.4(8) . . ?
C30 C29 H29 96.3 . . ?
C33 C29 S3 120.6(8) . . ?
C33 C29 H29 96.3 . . ?
C33 C29 C30 120.4(9) . . ?
C29 C30 H30A 108.2 . . ?
C29 C30 H30B 108.2 . . ?
C29 C30 C31 116.2(9) . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
C19 C31 C30 113.8(11) . . ?
C19 C31 H31A 108.8 . . ?
C19 C31 H31B 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C18 C32 H32 123.0 . . ?
C28 C32 C18 114.0(14) . . ?
C28 C32 H32 123.0 . . ?
C29 C33 H33A 107.6 . . ?
C29 C33 H33B 107.6 . . ?
C29 C33 C34 119.0(10) . . ?
H33A C33 H33B 107.0 . . ?
C34 C33 H33A 107.6 . . ?
C34 C33 H33B 107.6 . . ?
C19 C34 H34A 109.0 . . ?
C19 C34 H34B 109.0 . . ?
C33 C34 C19 112.7(11) . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
O1 C35 C36 115.2(10) . . ?
O2 C35 O1 130.5(8) . . ?
O2 C35 C36 114.2(9) . . ?
F1 C36 F2 106.8(9) . . ?
F1 C36 F3 107.3(9) . . ?
F1 C36 C35 112.0(9) . . ?
F2 C36 C35 111.0(8) . . ?
F3 C36 F2 105.2(10) . . ?
F3 C36 C35 114.1(10) . . ?
O3 C37 O4 132.2(9) . . ?
O3 C37 C38 115.3(10) . . ?
O4 C37 C38 112.4(10) . . ?
F4 C38 F5 108.0(11) . . ?
F4 C38 F6 105.3(12) . . ?
F4 C38 C37 113.4(11) . . ?
F5 C38 C37 111.7(11) . . ?
F6 C38 F5 107.9(12) . . ?
F6 C38 C37 110.3(10) . . ?
O5 C39 O6 102(2) . . ?
O5 C39 C42 119.1(19) . . ?
O6 C39 C42 135(2) . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F7 C42 C39 117(2) . . ?
F8 C42 F7 103(2) . . ?
F8 C42 F9 104(2) . . ?
F8 C42 C39 113(2) . . ?
F9 C42 F7 102(2) . . ?
F9 C42 C39 116(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S1 C2 C1 74.1(5) . . . . ?
Ag1 S1 C2 C3 -161.4(5) . . . . ?
Ag1 S2 C12 C13 49.0(10) . . . . ?
Ag1 S2 C12 C17 172.6(8) . . . . ?
Ag1 O1 C35 O2 -25.9(13) . . . . ?
Ag1 O1 C35 C36 156.7(6) . . . . ?
Ag2 S1 C2 C1 -85.9(5) 8_455 . . . ?
Ag2 S1 C2 C3 38.7(6) 8_455 . . . ?
Ag2 S2 C12 C13 -137.4(8) 2_656 . . . ?
Ag2 S2 C12 C17 -13.9(10) 2_656 . . . ?
Ag2 O3 C37 O4 -10.9(16) . . . . ?
Ag2 O3 C37 C38 169.6(8) . . . . ?
Ag2 N3 C18 C32 -168.7(10) . . . . ?
Ag2 N3 C26 C27 165.9(8) . . . . ?
Ag3 S1 C2 C1 -3.8(6) 8_455 . . . ?
Ag3 S1 C2 C3 120.7(5) 8_455 . . . ?
Ag3 S3 C29 C30 -117.0(15) 8_455 . . . ?
Ag3 S3 C29 C33 84.2(19) 8_455 . . . ?
Ag3 O4 C37 O3 2.3(14) . . . . ?
Ag3 O4 C37 C38 -178.2(7) . . . . ?
Ag4 S1 C2 C1 153.7(5) 7_556 . . . ?
Ag4 S1 C2 C3 -81.8(5) 7_556 . . . ?
Ag4 S3 C29 C30 61.6(16) . . . . ?
Ag4 S3 C29 C33 -97.3(18) . . . . ?
Ag4 O2 C35 O1 -21.2(14) 7_556 . . . ?
Ag4 O2 C35 C36 156.2(6) 7_556 . . . ?
Ag4 N1 C43 C8 167.5(8) . . . . ?
Ag4 N1 C11 C10 -168.1(8) . . . . ?
Ag5 S2 C12 C13 131.6(8) . . . . ?
Ag5 S2 C12 C17 -104.9(9) . . . . ?
Ag5 S3 C29 C30 156.8(14) . . . . ?
Ag5 S3 C29 C33 -2(2) . . . . ?
Ag5 O5 C39 O6 -15.2(18) . . . . ?
Ag5 O5 C39 C42 -175.3(14) . . . . ?
Ag5 O6 C39 O5 14.6(17) . . . . ?
Ag5 O6 C39 C42 170(2) . . . . ?
Ag6 S2 C12 C13 -40.0(9) 7_556 . . . ?
Ag6 S2 C12 C17 83.5(9) 7_556 . . . ?
Ag6 S3 C29 C30 -31.7(17) . . . . ?
Ag6 S3 C29 C33 169.4(17) . . . . ?
Ag6 N2 C20 C21 170.0(10) . . . . ?
Ag6 N2 C25 C24 -171.0(12) . . . . ?
S1 C2 C3 C4 178.0(6) . . . . ?
S2 C12 C13 C14 176.6(9) . . . . ?
S2 C12 C17 C16 -175.7(11) . . . . ?
S3 C29 C30 C31 -179.4(15) . . . . ?
S3 C29 C33 C34 177.6(17) . . . . ?
O1 C35 C36 F1 112.4(11) . . . . ?
O1 C35 C36 F2 -128.3(10) . . . . ?
O1 C35 C36 F3 -9.7(13) . . . . ?
O2 C35 C36 F1 -65.4(12) . . . . ?
O2 C35 C36 F2 53.9(13) . . . . ?
O2 C35 C36 F3 172.5(9) . . . . ?
O3 C37 C38 F4 3.5(17) . . . . ?
O3 C37 C38 F5 -118.8(11) . . . . ?
O3 C37 C38 F6 121.3(12) . . . . ?
O4 C37 C38 F4 -176.1(11) . . . . ?
O4 C37 C38 F5 61.6(12) . . . . ?
O4 C37 C38 F6 -58.4(15) . . . . ?
O5 C39 C42 F7 -7(3) . . . . ?
O5 C39 C42 F8 112(2) . . . . ?
O5 C39 C42 F9 -128(2) . . . . ?
O6 C39 C42 F7 -159(2) . . . . ?
O6 C39 C42 F8 -40(3) . . . . ?
O6 C39 C42 F9 80(3) . . . . ?
N1 C43 C8 C9 1.6(17) . . . . ?
N2 C20 C21 C22 0(2) . . . . ?
N3 C18 C32 C28 3(2) . . . . ?
N3 C26 C27 C28 1.1(17) . . . . ?
N4 N5 C9 C8 -170.0(13) . . . . ?
N4 N5 C9 C10 20(2) . . . . ?
N4 C28 C32 C18 175.2(14) . . . . ?
N5 N4 C28 C27 -178.4(13) . . . . ?
N5 N4 C28 C32 1(2) . . . . ?
N5 C9 C10 C11 170.7(12) . . . . ?
N9 N8 C9 C8 9(3) . . . . ?
N9 N8 C9 C10 -170.5(18) . . . . ?
N9 C28 C32 C18 -179.7(14) . . . . ?
N8 N9 C28 C27 15(3) . . . . ?
N8 N9 C28 C32 -174.4(18) . . . . ?
N8 C9 C10 C11 -178.8(13) . . . . ?
N6 N6 C22 C21 168.4(10) 2_655 . . . ?
N6 N6 C22 C24 -8.2(18) 2_655 . . . ?
N6 C22 C24 C25 174.3(14) . . . . ?
C1 C2 C3 C4 -57.4(9) . . . . ?
C2 C1 C6 C5 -51.7(10) . . . . ?
C2 C3 C4 C5 55.7(10) . . . . ?
C3 C4 C5 C6 -54.5(11) . . . . ?
C4 C5 C6 C1 52.3(11) . . . . ?
C6 C1 C2 S1 179.1(6) . . . . ?
C6 C1 C2 C3 55.4(9) . . . . ?
C43 N1 C11 C10 0.7(15) . . . . ?
C43 C8 C9 N5 -173.4(11) . . . . ?
C43 C8 C9 N8 178.7(17) . . . . ?
C43 C8 C9 C10 -1.9(17) . . . . ?
C8 C9 C10 C11 1.6(16) . . . . ?
C9 C10 C11 N1 -1.1(16) . . . . ?
C11 N1 C43 C8 -0.9(15) . . . . ?
C12 C13 C14 C15 -51.3(17) . . . . ?
C13 C12 C17 C16 -53.4(16) . . . . ?
C13 C14 C15 C16 49(2) . . . . ?
C14 C15 C16 C17 -48(2) . . . . ?
C15 C16 C17 C12 49(2) . . . . ?
C17 C12 C13 C14 54.6(15) . . . . ?
C18 N3 C26 C27 -3.1(16) . . . . ?
C20 N2 C25 C24 -2(2) . . . . ?
C20 C21 C22 N6 -175.5(13) . . . . ?
C20 C21 C22 C24 1(2) . . . . ?
C21 C22 C24 C25 -2(2) . . . . ?
C22 C24 C25 N2 3(2) . . . . ?
C25 N2 C20 C21 0.8(18) . . . . ?
C26 N3 C18 C32 0.7(19) . . . . ?
C26 C27 C28 N4 -177.0(11) . . . . ?
C26 C27 C28 N9 172(2) . . . . ?
C26 C27 C28 C32 3.3(19) . . . . ?
C27 C28 C32 C18 -5.3(19) . . . . ?
C28 N4 N5 C9 178.9(10) . . . . ?
C28 N9 N8 C9 177.3(15) . . . . ?
C29 C30 C31 C19 38(3) . . . . ?
C29 C33 C34 C19 -34(3) . . . . ?
C30 C29 C33 C34 20(3) . . . . ?
C31 C19 C34 C33 51(3) . . . . ?
C33 C29 C30 C31 -21(3) . . . . ?
C34 C19 C31 C30 -53(3) . . . . ?
O40 C7 N7 C23 -6(5) . . . . ?
O40 C7 N7 C41 -167(3) . . . . ?

_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_PC06
_database_code_depnum_ccdc_archive 'CCDC 2379538'
loop_
_audit_author_name
_audit_author_address
'Sukhendu Mandal'
;IISERTVM
India
;
_audit_update_record             
;
2024-08-24 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H45 Ag6 F9 N3 O6 S3'
_chemical_formula_sum            'C39 H45 Ag6 F9 N3 O6 S3'
_chemical_formula_weight         1566.18
_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 0.0020 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 -1.1111 1.0742 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0130 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0039 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0075 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1079 0.1202 '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           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   22.946(5)
_cell_length_b                   27.850(6)
_cell_length_c                   18.982(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12130(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2956
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      1.5
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             6072
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            157382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.944
_diffrn_reflns_theta_min         1.132
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
;
'Huber Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9419
_reflns_number_total             12774
_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_data_collection       'Elettra Synchrotron - XRD1 BL'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00028(6)
_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   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         12774
_refine_ls_number_restraints     835
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0848
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1364P)²+41.4224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.2755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O20-C00L = O00Q-C00L
 1.2 with sigma of 0.02
 F01P-C17 = F01O-C17
 1.4 with sigma of 0.02
 F01W-C17
 1.4 with sigma of 0.02
 C01Z-C01Q
 1.5 with sigma of 0.02
 C27-C00S
 1.5 with sigma of 0.02
 C30-C00R
 1.5 with sigma of 0.02
 C17-C00L
 1.5 with sigma of 0.02
 O20-C00L \\sim O00Q-C00L
 with sigma of 0.02
 F01P-C17 \\sim F01O-C17
 with sigma of 0.02
 F01O-C17 \\sim F01W-C17
 with sigma of 0.02
 F01L-C30 \\sim F01J-C30 \\sim F20-C30
 with sigma of 0.02
 F01L-F01J \\sim F01J-F20 \\sim F01L-F20
 with sigma of 0.02
 F015-C27 \\sim F019-C27 \\sim F00K-C27
 with sigma of 0.02
 C8-C017 \\sim C8-C01Y \\sim C01Y-C01T \\sim C021-C01T \\sim C021-C01V \\sim
C01V-C017
 with sigma of 0.02
 C020-C018 \\sim C020-C01S \\sim C01S-C01I
 with sigma of 0.02
 C01Z-C01Q \\sim C2-C01Z \\sim C2-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Ag6A \\sim Ag6B: within 5A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 5A
O20 \\sim C00L \\sim O00Q \\sim C17 \\sim F01P \\sim F01O \\sim F01W: within 5A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 5A
C017 \\sim C8 \\sim C01Y \\sim C01T \\sim C021 \\sim C01V: within 5A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 5A
C018 \\sim C020 \\sim C01S \\sim C01I: within 5A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 5A
O00J \\sim C00R \\sim O00C \\sim C30 \\sim F01L \\sim F01J \\sim F20: within 5A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 5A
C00S \\sim C27 \\sim F00K \\sim F015 \\sim F019: within 5A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 5A
O00G \\sim C10 \\sim O17 \\sim C4 \\sim F2 \\sim F4: within 5A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 5A
C01Q \\sim C01Z \\sim C2 \\sim C1: within 5A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 5A
Ag01 \\sim O20: within 5A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 5A
Uanis(S00B) = Uanis(C017)
Uanis(S00A) = Uanis(C01Q)
4. Rigid body (RIGU) restrains
 O20, C00L, O00Q, C17, F01W, F01P, F01O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ag6A, Ag6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C017, C8, C01Y, C01T, C021, C01V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C018, C020, C01S, C01I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00J, C00R, O00C, C30, F01L, F01J, F20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00S, C27, F00K, F015, F019
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00G, C10, O17, C4, F2, F4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01Q, C01Z, C2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F01O)=0.5*(1-FVAR(2))
 Sof(F01W)=0.5*FVAR(2)
 Sof(F4)=1-FVAR(2)
 Sof(F1)=FVAR(2)
 Sof(Ag6B)=1-FVAR(3)
 Sof(Ag6A)=FVAR(3)
 Sof(Ag4B)=0.5*(1-FVAR(5))
 Sof(Ag4A)=0.5*FVAR(5)
 Fixed Sof: C10(0.5) O17(0.5)
 Fixed X: F2(0.285399) C4(0.2317) C10(0.2178) O17(0.1846)
 Fixed Y: F2(0.3851) C4(0.390901) C10(0.442669) O17(0.44)
 Fixed Z: F2(0.5) C4(0.5) C10(0.5204) O17(0.5737)
6.a Ternary CH refined with riding coordinates:
 C00I(H00I), C017(H017), C018(H018), C01Q(H01Q)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C00Y(H00A,H00B), C00Z(H00C,H00D), C2(H2A,H2B), C013(H01A,H01B),
 C01A(H01C,H01D), C01E(H01F,H01G), C01I(H01I,H01J), C01S(H01K,H01L), C01T(H01N,
 H01O), C01V(H01P,H01R), C01Y(H01S,H01T), C01Z(H01U,H01V), C020(H02A,H02B),
 C021(H02C,H02D), C8(H8A,H8B)
6.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00T(H00T), C00W(H00W), C010(H010), C011(H011),
 C012(H012), C014(H014), C016(H016), C01D(H01E), C01G(H01H), C01M(H01M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.24463(5) 0.75230(3) 0.500000 0.0721(3) Uani 1 2 d S TU P . .
Ag02 Ag 0.33033(4) 0.68865(3) 0.42168(4) 0.0917(3) Uani 1 1 d . . . . .
Ag03 Ag 0.22488(5) 0.65574(3) 0.30491(4) 0.0981(3) Uani 1 1 d . . . . .
Ag4A Ag 0.2241(7) 0.5554(5) 0.500000 0.069(3) Uani 0.48(5) 2 d S T P A 1
Ag4B Ag 0.2054(13) 0.5616(3) 0.5144(7) 0.082(3) Uani 0.26(3) 1 d . . P A 2
Ag05 Ag 0.36506(5) 0.22762(3) 0.10412(5) 0.1088(3) Uani 1 1 d . . . . .
Ag6A Ag 0.13139(11) 0.61947(10) 0.42759(16) 0.0930(7) Uani 0.744(12) 1 d . U P
A 1
Ag6B Ag 0.1149(6) 0.6254(2) 0.4101(4) 0.121(2) Uani 0.256(12) 1 d . U P A 2
Ag07 Ag 0.32466(6) 0.58425(3) 0.39276(5) 0.1214(4) Uani 1 1 d . . . . .
S008 S 0.24437(11) 0.72971(7) 0.37539(10) 0.0735(6) Uani 1 1 d . . . . .
S009 S 0.40588(17) 0.18998(12) 0.000000 0.0807(8) Uani 1 2 d S T P . .
S00A S 0.36610(19) 0.62328(13) 0.500000 0.0904(10) Uani 1 2 d S T P A .
S00B S 0.21719(19) 0.58133(9) 0.37633(16) 0.1137(10) Uani 1 1 d . . . . .
O00C O 0.1006(4) 0.6805(3) 0.2855(4) 0.106(2) Uani 1 1 d . U . . .
O00D O 0.3613(4) 0.6269(3) 0.2832(3) 0.094(2) Uani 1 1 d . . . . .
O00E O 0.4038(4) 0.6919(3) 0.3321(4) 0.097(2) Uani 1 1 d . . . . .
N00F N 0.3920(4) 0.2961(3) 0.1634(4) 0.086(2) Uani 1 1 d . . . . .
O00G O 0.2360(8) 0.4770(4) 0.500000 0.135(4) Uani 1 2 d S TU P . .
N00H N 0.2265(4) 0.6544(4) 0.1868(4) 0.101(3) Uani 1 1 d . . . . .
C00I C 0.2661(4) 0.7834(3) 0.3229(5) 0.079(2) Uani 1 1 d . . . . .
H00I H 0.236280 0.808939 0.331274 0.094 Uiso 1 1 calc R U . . .
O00J O 0.0534(5) 0.6204(4) 0.3409(7) 0.143(3) Uani 1 1 d . U . . .
F00K F 0.4712(4) 0.7020(5) 0.2222(5) 0.195(4) Uani 1 1 d D U . . .
C00L C 0.2316(12) 0.8591(10) 0.500000 0.223(7) Uani 1 2 d DS TU P . .
C00M C 0.3451(6) 0.4287(4) 0.3377(5) 0.100(3) Uani 1 1 d . . . . .
H00M H 0.326069 0.400638 0.354627 0.120 Uiso 1 1 calc R U . . .
C00N C 0.3851(5) 0.3815(3) 0.2396(5) 0.083(2) Uani 1 1 d . . . . .
C00O C 0.3842(5) 0.3812(4) 0.1647(6) 0.097(3) Uani 1 1 d . . . . .
H00O H 0.381770 0.410232 0.138593 0.116 Uiso 1 1 calc R U . . .
N00P N 0.3610(7) 0.5136(3) 0.3476(5) 0.135(5) Uani 1 1 d . . . . .
C1 C 0.5553(10) 0.5705(8) 0.500000 0.134(5) Uani 1 2 d DS TU P . .
H1A H 0.557669 0.535023 0.500000 0.160 Uiso 1 2 calc R U P . .
H1B H 0.595811 0.582641 0.499998 0.160 Uiso 1 2 calc R U P . .
O00Q O 0.2791(13) 0.8442(7) 0.500000 0.226(6) Uani 1 2 d DS TU P . .
C00R C 0.0621(7) 0.6495(6) 0.2927(9) 0.124(3) Uani 1 1 d D U . . .
C00S C 0.3973(5) 0.6612(7) 0.2867(5) 0.120(4) Uani 1 1 d D U . . .
C00T C 0.3402(7) 0.4716(4) 0.3719(6) 0.119(5) Uani 1 1 d . . . . .
H00T H 0.320734 0.471782 0.416109 0.143 Uiso 1 1 calc R U . . .
C00U C 0.2279(5) 0.6541(5) 0.0393(5) 0.109(4) Uani 1 1 d . . . . .
C00V C 0.3787(6) 0.4276(4) 0.2774(6) 0.102(3) Uani 1 1 d . . . . .
C00W C 0.3869(6) 0.3372(4) 0.1310(5) 0.097(3) Uani 1 1 d . . . . .
H00W H 0.384820 0.336851 0.081020 0.116 Uiso 1 1 calc R U . . .
C00Y C 0.3228(5) 0.8026(4) 0.3439(7) 0.099(3) Uani 1 1 d . . . . .
H00A H 0.353232 0.778027 0.335769 0.119 Uiso 1 1 calc R U . . .
H00B H 0.322221 0.810057 0.394943 0.119 Uiso 1 1 calc R U . . .
C00Z C 0.2648(6) 0.7711(5) 0.2459(5) 0.109(4) Uani 1 1 d . . . . .
H00C H 0.225311 0.760209 0.232376 0.131 Uiso 1 1 calc R U . . .
H00D H 0.292593 0.744668 0.236142 0.131 Uiso 1 1 calc R U . . .
C2 C 0.5299(7) 0.5843(8) 0.5653(8) 0.166(5) Uani 1 1 d D U . . .
H2A H 0.532358 0.556817 0.598301 0.199 Uiso 1 1 calc R U . . .
H2B H 0.553174 0.610870 0.585565 0.199 Uiso 1 1 calc R U . . .
C010 C 0.3927(5) 0.2965(4) 0.2335(6) 0.091(3) Uani 1 1 d . . . . .
H010 H 0.395317 0.266662 0.257545 0.109 Uiso 1 1 calc R U . . .
C011 C 0.2742(6) 0.6420(7) 0.0781(6) 0.135(6) Uani 1 1 d . . . . .
H011 H 0.308663 0.631421 0.055054 0.162 Uiso 1 1 calc R U . . .
C012 C 0.3899(5) 0.3375(3) 0.2726(5) 0.085(3) Uani 1 1 d . . . . .
H012 H 0.391237 0.335783 0.322515 0.103 Uiso 1 1 calc R U . . .
C013 C 0.2817(8) 0.8158(6) 0.2031(7) 0.145(6) Uani 1 1 d . . . . .
H01A H 0.283473 0.807180 0.152589 0.174 Uiso 1 1 calc R U . . .
H01B H 0.251077 0.840520 0.208959 0.174 Uiso 1 1 calc R U . . .
C014 C 0.2733(6) 0.6445(6) 0.1490(6) 0.133(5) Uani 1 1 d . . . . .
H014 H 0.308763 0.638604 0.173496 0.159 Uiso 1 1 calc R U . . .
F015 F 0.4100(5) 0.6645(6) 0.1644(5) 0.213(5) Uani 1 1 d D U . . .
C016 C 0.4033(8) 0.4689(4) 0.2526(7) 0.132(5) Uani 1 1 d . . . . .
H016 H 0.425427 0.468724 0.210285 0.158 Uiso 1 1 calc R U . . .
C017 C 0.2006(6) 0.5279(4) 0.3196(6) 0.1137(10) Uani 1 1 d D U . . .
H017 H 0.214124 0.498173 0.344249 0.136 Uiso 1 1 calc R U . . .
C018 C 0.4871(8) 0.1956(7) 0.000000 0.113(4) Uani 1 2 d DS TU P . .
H018 H 0.503209 0.162219 0.000001 0.136 Uiso 1 2 calc R U P . .
F019 F 0.4750(5) 0.6272(5) 0.2227(7) 0.221(5) Uani 1 1 d D U . . .
C01A C 0.3381(6) 0.8475(5) 0.3034(9) 0.128(5) Uani 1 1 d . . . . .
H01C H 0.377233 0.858992 0.317449 0.153 Uiso 1 1 calc R U . . .
H01D H 0.309479 0.873111 0.313803 0.153 Uiso 1 1 calc R U . . .
C01D C 0.1793(6) 0.6650(7) 0.0771(5) 0.144(7) Uani 1 1 d . . . . .
H01E H 0.144484 0.673784 0.053172 0.173 Uiso 1 1 calc R U . . .
C01E C 0.3375(7) 0.8359(5) 0.2244(10) 0.148(6) Uani 1 1 d . . . . .
H01F H 0.345086 0.865549 0.197195 0.177 Uiso 1 1 calc R U . . .
H01G H 0.368869 0.812642 0.213642 0.177 Uiso 1 1 calc R U . . .
C01G C 0.1799(7) 0.6635(6) 0.1500(6) 0.139(6) Uani 1 1 d . . . . .
H01H H 0.144430 0.669292 0.174442 0.167 Uiso 1 1 calc R U . . .
C01I C 0.6018(10) 0.2424(9) 0.000000 0.137(5) Uani 1 2 d DS TU P . .
H01I H 0.597794 0.277799 0.000001 0.164 Uiso 1 2 calc R U P . .
H01J H 0.643931 0.234663 -0.000002 0.164 Uiso 1 2 calc R U P . .
F01J F -0.0088(6) 0.6855(5) 0.2186(8) 0.245(5) Uani 1 1 d D U . . .
F01L F -0.0198(5) 0.6146(5) 0.2381(7) 0.220(5) Uani 1 1 d D U . . .
C01M C 0.3953(9) 0.5121(5) 0.2909(8) 0.171(8) Uani 1 1 d . . . . .
H01M H 0.414720 0.540424 0.275976 0.206 Uiso 1 1 calc R U . . .
F01P F 0.2180(9) 0.9323(5) 0.5584(7) 0.260(6) Uani 1 1 d D U . . .
C01Q C 0.4461(7) 0.6211(5) 0.500000 0.0904(10) Uani 1 2 d DS TU P . .
H01Q H 0.459731 0.655152 0.499999 0.109 Uiso 1 2 calc R U P A .
C01S C 0.5757(6) 0.2234(7) 0.0622(8) 0.155(4) Uani 1 1 d D U . . .
H01K H 0.587174 0.243757 0.102637 0.185 Uiso 1 1 calc R U . . .
H01L H 0.591598 0.190873 0.070586 0.185 Uiso 1 1 calc R U . . .
C01T C 0.1585(8) 0.4873(7) 0.1880(10) 0.178(4) Uani 1 1 d D U . . .
H01N H 0.146175 0.518237 0.167088 0.213 Uiso 1 1 calc R U . . .
H01O H 0.149952 0.461532 0.153569 0.213 Uiso 1 1 calc R U . . .
C01V C 0.2319(9) 0.5320(5) 0.2506(7) 0.163(4) Uani 1 1 d D U . . .
H01P H 0.274050 0.535970 0.259867 0.196 Uiso 1 1 calc R U . . .
H01R H 0.218058 0.561128 0.225958 0.196 Uiso 1 1 calc R U . . .
C01Y C 0.1248(10) 0.4784(6) 0.2545(9) 0.180(4) Uani 1 1 d D U . . .
H01S H 0.137793 0.448303 0.277413 0.216 Uiso 1 1 calc R U . . .
H01T H 0.082584 0.476117 0.244570 0.216 Uiso 1 1 calc R U . . .
C01Z C 0.4710(7) 0.5992(7) 0.5606(6) 0.156(4) Uani 1 1 d D U . . .
H01U H 0.464540 0.621747 0.600131 0.187 Uiso 1 1 calc R U . . .
H01V H 0.447052 0.570431 0.570766 0.187 Uiso 1 1 calc R U . . .
C020 C 0.5122(6) 0.2203(7) 0.0606(8) 0.146(4) Uani 1 1 d D U . . .
H02A H 0.499120 0.203591 0.103874 0.175 Uiso 1 1 calc R U . . .
H02B H 0.496206 0.253253 0.062105 0.175 Uiso 1 1 calc R U . . .
C021 C 0.2232(8) 0.4886(6) 0.2024(10) 0.172(4) Uani 1 1 d D U . . .
H02C H 0.245397 0.492560 0.158068 0.206 Uiso 1 1 calc R U . . .
H02D H 0.236054 0.458728 0.225939 0.206 Uiso 1 1 calc R U . . .
C30 C 0.0194(6) 0.6473(5) 0.2322(9) 0.171(4) Uani 1 1 d D U . . .
C17 C 0.2376(16) 0.9119(10) 0.500000 0.232(6) Uani 1 2 d DS TU P B .
F20 F 0.0431(6) 0.6390(6) 0.1729(7) 0.241(5) Uani 1 1 d D U . . .
C27 C 0.4378(6) 0.6640(6) 0.2244(7) 0.158(4) Uani 1 1 d D U . . .
C8 C 0.1383(8) 0.5227(6) 0.3022(10) 0.172(4) Uani 1 1 d D U . . .
H8A H 0.124858 0.552116 0.277957 0.207 Uiso 1 1 calc R U . . .
H8B H 0.115815 0.519623 0.346536 0.207 Uiso 1 1 calc R U . . .
O20 O 0.1907(12) 0.8344(7) 0.500000 0.204(5) Uani 1 2 d DS TU P . .
F01W F 0.1771(16) 0.9184(12) 0.500000 0.237(7) Uani 0.52(2) 2 d DS TU P B 1
F01O F 0.286(2) 0.9405(11) 0.500000 0.228(8) Uani 0.48(2) 2 d DS TU P B 2
F2 F 0.285399 0.385100 0.500000 0.213(6) Uani 1 2 d S TU P A .
C4 C 0.231700 0.390901 0.500000 0.155(5) Uani 1 2 d S TU P . .
C10 C 0.217800 0.442669 0.520400 0.158(5) Uani 0.5 1 d . U P A .
O17 O 0.184600 0.440000 0.573700 0.172(5) Uani 0.5 1 d . U P . .
F1 F 0.2145(12) 0.3874(5) 0.4366(8) 0.169(10) Uani 0.53(2) 1 d . . P A 1
F4 F 0.2028(11) 0.3585(8) 0.4718(11) 0.160(6) Uani 0.47(2) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 Ag02 3.0365(12) . ?
Ag01 Ag02 3.0365(12) 6_556 ?
Ag01 Ag05 3.2730(15) 8_666 ?
Ag01 Ag05 3.2730(15) 3 ?
Ag01 S008 2.448(2) . ?
Ag01 S008 2.448(2) 6_556 ?
Ag02 Ag02 2.9735(15) 6_556 ?
Ag02 Ag07 2.9618(13) . ?
Ag02 S008 2.443(2) . ?
Ag02 S00A 2.490(3) . ?
Ag02 O00E 2.396(7) . ?
Ag03 Ag05 3.3538(14) 3 ?
Ag03 Ag6A 3.323(3) . ?
Ag03 Ag6B 3.326(10) . ?
Ag03 S008 2.497(2) . ?
Ag03 S00B 2.483(3) . ?
Ag03 N00H 2.243(8) . ?
Ag4A Ag6A 3.098(19) 6_556 ?
Ag4A Ag6A 3.098(19) . ?
Ag4A Ag07 3.179(10) 6_556 ?
Ag4A Ag07 3.179(10) . ?
Ag4A S00B 2.461(6) . ?
Ag4A S00B 2.461(6) 6_556 ?
Ag4A O00G 2.202(19) . ?
Ag4B Ag4B 0.55(3) 6_556 ?
Ag4B Ag6B 3.38(2) . ?
Ag4B Ag6B 3.09(3) 6_556 ?
Ag4B Ag07 3.316(19) 6_556 ?
Ag4B S00B 2.692(15) . ?
Ag4B S00B 2.162(11) 6_556 ?
Ag4B O00G 2.47(2) . ?
Ag05 Ag6A 3.073(3) 3_545 ?
Ag05 Ag6B 2.897(7) 3_545 ?
Ag05 S008 2.542(3) 3_545 ?
Ag05 S009 2.425(2) . ?
Ag05 O00C 2.595(8) 3_545 ?
Ag05 N00F 2.298(8) . ?
Ag6A Ag6A 2.749(6) 6_556 ?
Ag6A S009 2.545(4) 3 ?
Ag6A S00B 2.440(5) . ?
Ag6A O00J 2.431(11) . ?
Ag6B S009 2.526(6) 3 ?
Ag6B S00B 2.725(12) . ?
Ag6B O00J 1.932(18) . ?
Ag6B C00R 2.624(19) . ?
Ag07 S00A 2.496(3) . ?
Ag07 S00B 2.487(4) . ?
Ag07 O00D 2.538(7) . ?
Ag07 N00P 2.303(9) . ?
S008 C00I 1.863(8) . ?
S009 C018 1.870(18) . ?
S00A C01Q 1.836(17) . ?
S00B C017 1.877(10) . ?
O00C C00R 1.242(17) . ?
O00D C00S 1.263(18) . ?
O00E C00S 1.224(18) . ?
N00F C00W 1.305(13) . ?
N00F C010 1.330(13) . ?
O00G C10 1.113(11) . ?
O00G C10 1.112(11) 6_556 ?
N00H C014 1.321(15) . ?
N00H C01G 1.303(15) . ?
C00I H00I 1.0000 . ?
C00I C00Y 1.464(15) . ?
C00I C00Z 1.501(14) . ?
O00J C00R 1.239(18) . ?
F00K C27 1.307(13) . ?
C00L O00Q 1.166(15) . ?
C00L C17 1.477(19) . ?
C00L O20 1.164(14) . ?
C00M H00M 0.9500 . ?
C00M C00T 1.365(15) . ?
C00M C00V 1.380(15) . ?
C00N C00O 1.424(14) . ?
C00N C00V 1.478(15) . ?
C00N C012 1.379(13) . ?
C00O H00O 0.9500 . ?
C00O C00W 1.384(14) . ?
N00P C00T 1.346(16) . ?
N00P C01M 1.333(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.422(12) . ?
C1 C2 1.422(12) 6_556 ?
C00R C30 1.511(16) . ?
C00S C27 1.505(14) . ?
C00T H00T 0.9500 . ?
C00U C00U 1.493(18) 6 ?
C00U C011 1.336(15) . ?
C00U C01D 1.360(15) . ?
C00V C016 1.366(17) . ?
C00W H00W 0.9500 . ?
C00Y H00A 0.9900 . ?
C00Y H00B 0.9900 . ?
C00Y C01A 1.508(16) . ?
C00Z H00C 0.9900 . ?
C00Z H00D 0.9900 . ?
C00Z C013 1.537(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C01Z 1.417(13) . ?
C010 H010 0.9500 . ?
C010 C012 1.363(13) . ?
C011 H011 0.9500 . ?
C011 C014 1.349(15) . ?
C012 H012 0.9500 . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C01E 1.45(2) . ?
C014 H014 0.9500 . ?
F015 C27 1.306(12) . ?
C016 H016 0.9500 . ?
C016 C01M 1.417(16) . ?
C017 H017 1.0000 . ?
C017 C01V 1.496(13) . ?
C017 C8 1.475(14) . ?
C018 H018 1.0000 . ?
C018 C020 1.459(14) . ?
C018 C020 1.459(14) 6 ?
F019 C27 1.335(13) . ?
C01A H01C 0.9900 . ?
C01A H01D 0.9900 . ?
C01A C01E 1.53(2) . ?
C01D H01E 0.9500 . ?
C01D C01G 1.384(15) . ?
C01E H01F 0.9900 . ?
C01E H01G 0.9900 . ?
C01G H01H 0.9500 . ?
C01I H01I 0.9900 . ?
C01I H01J 0.9900 . ?
C01I C01S 1.426(14) 6 ?
C01I C01S 1.426(14) . ?
F01J C30 1.271(14) . ?
F01L C30 1.284(13) . ?
C01M H01M 0.9500 . ?
F01P C17 1.324(13) . ?
F01P F01W 1.50(3) . ?
C01Q H01Q 1.0000 . ?
C01Q C01Z 1.422(10) . ?
C01Q C01Z 1.422(10) 6_556 ?
C01S H01K 0.9900 . ?
C01S H01L 0.9900 . ?
C01S C020 1.459(14) . ?
C01T H01N 0.9900 . ?
C01T H01O 0.9900 . ?
C01T C01Y 1.501(14) . ?
C01T C021 1.509(14) . ?
C01V H01P 0.9900 . ?
C01V H01R 0.9900 . ?
C01V C021 1.528(13) . ?
C01Y H01S 0.9900 . ?
C01Y H01T 0.9900 . ?
C01Y C8 1.560(13) . ?
C01Z H01U 0.9900 . ?
C01Z H01V 0.9900 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C021 H02C 0.9900 . ?
C021 H02D 0.9900 . ?
C30 F20 1.271(14) . ?
C17 F01W 1.399(14) . ?
C17 F01O 1.371(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
F2 C4 1.2427(2) . ?
C4 C10 1.5265(3) . ?
C4 C10 1.5266(3) 6_556 ?
C4 F1 1.271(14) . ?
C4 F1 1.271(14) 6_556 ?
C4 F4 1.241(17) . ?
C4 F4 1.241(17) 6_556 ?
C10 C10 0.77449(15) 6_556 ?
C10 O17 1.26866(18) . ?
C10 F1 1.743(11) 6_556 ?
O17 F1 1.628(15) 6_556 ?
F4 F4 1.07(4) 6_556 ?

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
Ag02 Ag01 Ag02 58.63(3) . 6_556 ?
Ag02 Ag01 Ag05 132.15(4) 6_556 3 ?
Ag02 Ag01 Ag05 132.15(4) . 8_666 ?
Ag02 Ag01 Ag05 94.58(3) 6_556 8_666 ?
Ag02 Ag01 Ag05 94.58(3) . 3 ?
Ag05 Ag01 Ag05 74.29(4) 3 8_666 ?
S008 Ag01 Ag02 108.94(6) 6_556 . ?
S008 Ag01 Ag02 108.94(6) . 6_556 ?
S008 Ag01 Ag02 51.56(6) . . ?
S008 Ag01 Ag02 51.56(6) 6_556 6_556 ?
S008 Ag01 Ag05 121.85(7) 6_556 3 ?
S008 Ag01 Ag05 50.25(6) 6_556 8_666 ?
S008 Ag01 Ag05 50.25(6) . 3 ?
S008 Ag01 Ag05 121.85(7) . 8_666 ?
S008 Ag01 S008 150.21(10) 6_556 . ?
Ag02 Ag02 Ag01 60.685(17) 6_556 . ?
Ag07 Ag02 Ag01 129.45(4) . . ?
Ag07 Ag02 Ag02 100.68(2) . 6_556 ?
S008 Ag02 Ag01 51.68(5) . . ?
S008 Ag02 Ag02 111.07(5) . 6_556 ?
S008 Ag02 Ag07 110.93(7) . . ?
S008 Ag02 S00A 145.39(13) . . ?
S00A Ag02 Ag01 110.37(6) . . ?
S00A Ag02 Ag02 53.34(5) . 6_556 ?
S00A Ag02 Ag07 53.65(8) . . ?
O00E Ag02 Ag01 141.34(17) . . ?
O00E Ag02 Ag02 135.23(19) . 6_556 ?
O00E Ag02 Ag07 86.37(18) . . ?
O00E Ag02 S008 107.14(19) . . ?
O00E Ag02 S00A 102.70(19) . . ?
Ag6A Ag03 Ag05 54.79(5) . 3 ?
S008 Ag03 Ag05 48.84(6) . 3 ?
S008 Ag03 Ag6A 89.48(6) . . ?
S008 Ag03 Ag6B 91.38(16) . . ?
S00B Ag03 Ag05 99.99(9) . 3 ?
S00B Ag03 Ag6A 46.99(11) . . ?
S00B Ag03 Ag6B 53.58(17) . . ?
S00B Ag03 S008 114.13(8) . . ?
N00H Ag03 Ag05 122.3(2) . 3 ?
N00H Ag03 Ag6A 135.0(3) . . ?
N00H Ag03 Ag6B 127.5(4) . . ?
N00H Ag03 S008 123.1(3) . . ?
N00H Ag03 S00B 122.2(3) . . ?
Ag6A Ag4A Ag6A 52.7(3) 6_556 . ?
Ag6A Ag4A Ag07 94.0(2) . . ?
Ag6A Ag4A Ag07 129.6(4) 6_556 . ?
Ag6A Ag4A Ag07 94.0(2) 6_556 6_556 ?
Ag6A Ag4A Ag07 129.6(4) . 6_556 ?
Ag07 Ag4A Ag07 79.6(3) 6_556 . ?
S00B Ag4A Ag6A 102.1(6) . 6_556 ?
S00B Ag4A Ag6A 50.5(3) 6_556 6_556 ?
S00B Ag4A Ag6A 102.1(6) 6_556 . ?
S00B Ag4A Ag6A 50.5(3) . . ?
S00B Ag4A Ag07 125.7(3) 6_556 . ?
S00B Ag4A Ag07 125.7(3) . 6_556 ?
S00B Ag4A Ag07 50.38(17) 6_556 6_556 ?
S00B Ag4A Ag07 50.38(17) . . ?
S00B Ag4A S00B 145.1(7) 6_556 . ?
O00G Ag4A Ag6A 131.0(5) . . ?
O00G Ag4A Ag6A 131.0(5) . 6_556 ?
O00G Ag4A Ag07 99.3(7) . . ?
O00G Ag4A Ag07 99.3(7) . 6_556 ?
O00G Ag4A S00B 107.4(3) . 6_556 ?
O00G Ag4A S00B 107.4(3) . . ?
Ag4B Ag4B Ag6B 54.0(4) 6_556 . ?
Ag4B Ag4B S00B 13.2(2) 6_556 . ?
Ag4B Ag4B O00G 83.6(3) 6_556 . ?
Ag6B Ag4B Ag6B 63.6(5) 6_556 . ?
Ag07 Ag4B Ag6B 136.0(3) 6_556 . ?
S00B Ag4B Ag6B 113.7(6) . 6_556 ?
S00B Ag4B Ag6B 59.5(6) 6_556 6_556 ?
S00B Ag4B Ag6B 51.9(2) . . ?
S00B Ag4B Ag6B 120.4(9) 6_556 . ?
S00B Ag4B Ag07 113.3(9) . 6_556 ?
S00B Ag4B Ag07 48.6(4) 6_556 6_556 ?
S00B Ag4B S00B 150.4(6) 6_556 . ?
S00B Ag4B O00G 108.2(4) 6_556 . ?
O00G Ag4B Ag6B 127.7(4) . . ?
O00G Ag4B Ag6B 142.3(10) . 6_556 ?
O00G Ag4B Ag07 90.3(8) . 6_556 ?
O00G Ag4B S00B 93.3(7) . . ?
Ag01 Ag05 Ag03 87.88(3) 3_545 3_545 ?
Ag6A Ag05 Ag01 96.19(6) 3_545 3_545 ?
Ag6A Ag05 Ag03 62.10(5) 3_545 3_545 ?
S008 Ag05 Ag01 47.77(5) 3_545 3_545 ?
S008 Ag05 Ag03 47.70(5) 3_545 3_545 ?
S008 Ag05 Ag6A 94.51(7) 3_545 3_545 ?
S008 Ag05 Ag6B 101.2(3) 3_545 3_545 ?
S008 Ag05 O00C 100.9(2) 3_545 3_545 ?
S009 Ag05 Ag01 84.01(8) . 3_545 ?
S009 Ag05 Ag03 113.52(9) . 3_545 ?
S009 Ag05 Ag6A 53.59(9) . 3_545 ?
S009 Ag05 Ag6B 55.82(13) . 3_545 ?
S009 Ag05 S008 121.07(11) . 3_545 ?
S009 Ag05 O00C 108.8(2) . 3_545 ?
O00C Ag05 Ag01 145.84(18) 3_545 3_545 ?
O00C Ag05 Ag03 57.97(18) 3_545 3_545 ?
O00C Ag05 Ag6A 69.8(2) 3_545 3_545 ?
O00C Ag05 Ag6B 62.0(3) 3_545 3_545 ?
N00F Ag05 Ag01 109.2(2) . 3_545 ?
N00F Ag05 Ag03 114.1(2) . 3_545 ?
N00F Ag05 Ag6A 154.4(2) . 3_545 ?
N00F Ag05 Ag6B 144.9(4) . 3_545 ?
N00F Ag05 S008 99.9(2) . 3_545 ?
N00F Ag05 S009 130.8(2) . . ?
N00F Ag05 O00C 86.7(3) . 3_545 ?
Ag4A Ag6A Ag03 92.43(17) . . ?
Ag05 Ag6A Ag03 63.11(6) 3 . ?
Ag05 Ag6A Ag4A 129.26(14) 3 . ?
Ag6A Ag6A Ag03 134.48(5) 6_556 . ?
Ag6A Ag6A Ag4A 63.66(18) 6_556 . ?
Ag6A Ag6A Ag05 101.30(5) 6_556 3 ?
S009 Ag6A Ag03 111.15(11) 3 . ?
S009 Ag6A Ag4A 115.8(2) 3 . ?
S009 Ag6A Ag05 50.09(7) 3 3 ?
S009 Ag6A Ag6A 57.31(10) 3 6_556 ?
S00B Ag6A Ag03 48.08(8) . . ?
S00B Ag6A Ag4A 51.1(2) . . ?
S00B Ag6A Ag05 109.11(11) . 3 ?
S00B Ag6A Ag6A 113.51(11) . 6_556 ?
S00B Ag6A S009 145.35(13) . 3 ?
O00J Ag6A Ag03 89.9(3) . . ?
O00J Ag6A Ag4A 144.3(3) . . ?
O00J Ag6A Ag05 82.9(3) . 3 ?
O00J Ag6A Ag6A 132.6(3) . 6_556 ?
O00J Ag6A S009 96.3(3) . 3 ?
O00J Ag6A S00B 109.2(3) . . ?
Ag03 Ag6B Ag4B 91.1(6) . . ?
Ag4B Ag6B Ag03 85.1(4) 6_556 . ?
Ag4B Ag6B Ag4B 8.3(4) 6_556 . ?
Ag05 Ag6B Ag03 64.79(18) 3 . ?
Ag05 Ag6B Ag4B 118.3(5) 3 . ?
Ag05 Ag6B Ag4B 120.2(6) 3 6_556 ?
S009 Ag6B Ag03 111.6(4) 3 . ?
S009 Ag6B Ag4B 95.4(4) 3 . ?
S009 Ag6B Ag4B 102.9(4) 3 6_556 ?
S009 Ag6B Ag05 52.60(14) 3 3 ?
S009 Ag6B S00B 130.0(6) 3 . ?
S009 Ag6B C00R 107.7(5) 3 . ?
S00B Ag6B Ag03 47.16(18) . . ?
S00B Ag6B Ag4B 43.1(3) . 6_556 ?
S00B Ag6B Ag4B 51.0(5) . . ?
S00B Ag6B Ag05 106.5(4) . 3 ?
O00J Ag6B Ag03 99.5(4) . . ?
O00J Ag6B Ag4B 144.1(5) . . ?
O00J Ag6B Ag4B 139.9(5) . 6_556 ?
O00J Ag6B Ag05 97.1(4) . 3 ?
O00J Ag6B S009 111.9(6) . 3 ?
O00J Ag6B S00B 115.9(4) . . ?
O00J Ag6B C00R 26.4(5) . . ?
C00R Ag6B Ag03 77.0(4) . . ?
C00R Ag6B Ag4B 148.5(4) . 6_556 ?
C00R Ag6B Ag4B 156.5(5) . . ?
C00R Ag6B Ag05 75.1(4) . 3 ?
C00R Ag6B S00B 108.3(4) . . ?
Ag02 Ag07 Ag4A 99.3(3) . . ?
Ag02 Ag07 Ag4B 97.17(14) . 6_556 ?
Ag4A Ag07 Ag4B 9.2(2) . 6_556 ?
S00A Ag07 Ag02 53.46(7) . . ?
S00A Ag07 Ag4A 82.19(13) . . ?
S00A Ag07 Ag4B 87.9(4) . 6_556 ?
S00A Ag07 O00D 109.8(2) . . ?
S00B Ag07 Ag02 95.68(7) . . ?
S00B Ag07 Ag4A 49.7(3) . . ?
S00B Ag07 Ag4B 40.7(5) . 6_556 ?
S00B Ag07 S00A 119.63(12) . . ?
S00B Ag07 O00D 103.9(2) . . ?
O00D Ag07 Ag02 71.18(17) . . ?
O00D Ag07 Ag4A 152.0(4) . . ?
O00D Ag07 Ag4B 142.9(5) . 6_556 ?
N00P Ag07 Ag02 153.1(3) . . ?
N00P Ag07 Ag4A 106.6(4) . . ?
N00P Ag07 Ag4B 109.5(4) . 6_556 ?
N00P Ag07 S00A 122.6(4) . . ?
N00P Ag07 S00B 106.5(4) . . ?
N00P Ag07 O00D 88.6(3) . . ?
Ag01 S008 Ag03 136.92(9) . . ?
Ag01 S008 Ag05 81.97(8) . 3 ?
Ag02 S008 Ag01 76.75(7) . . ?
Ag02 S008 Ag03 87.20(8) . . ?
Ag02 S008 Ag05 137.04(9) . 3 ?
Ag03 S008 Ag05 83.46(8) . 3 ?
C00I S008 Ag01 108.0(3) . . ?
C00I S008 Ag02 110.6(3) . . ?
C00I S008 Ag03 115.0(3) . . ?
C00I S008 Ag05 111.4(3) . 3 ?
Ag05 S009 Ag05 109.15(14) . 6 ?
Ag05 S009 Ag6A 76.33(10) 6 8_655 ?
Ag05 S009 Ag6A 76.33(10) . 3_545 ?
Ag05 S009 Ag6A 130.08(18) . 8_655 ?
Ag05 S009 Ag6A 130.08(18) 6 3_545 ?
Ag05 S009 Ag6B 71.58(16) . 3_545 ?
Ag05 S009 Ag6B 71.58(16) 6 8_655 ?
Ag05 S009 Ag6B 141.8(4) . 8_655 ?
Ag05 S009 Ag6B 141.8(4) 6 3_545 ?
Ag6A S009 Ag6A 65.4(2) 8_655 3_545 ?
C018 S009 Ag05 110.4(3) . 6 ?
C018 S009 Ag05 110.4(3) . . ?
C018 S009 Ag6A 113.5(5) . 8_655 ?
C018 S009 Ag6A 113.5(5) . 3_545 ?
C018 S009 Ag6B 104.3(6) . 8_655 ?
C018 S009 Ag6B 104.3(6) . 3_545 ?
Ag02 S00A Ag02 73.33(9) . 6_556 ?
Ag02 S00A Ag07 132.83(16) . 6_556 ?
Ag02 S00A Ag07 132.84(16) 6_556 . ?
Ag02 S00A Ag07 72.89(6) 6_556 6_556 ?
Ag02 S00A Ag07 72.89(6) . . ?
Ag07 S00A Ag07 109.29(18) 6_556 . ?
C01Q S00A Ag02 110.7(4) . 6_556 ?
C01Q S00A Ag02 110.7(4) . . ?
C01Q S00A Ag07 111.5(2) . . ?
C01Q S00A Ag07 111.5(2) . 6_556 ?
Ag03 S00B Ag4B 135.2(2) . . ?
Ag03 S00B Ag6B 79.25(16) . . ?
Ag03 S00B Ag07 88.32(12) . . ?
Ag4A S00B Ag03 139.5(3) . . ?
Ag4A S00B Ag07 80.0(4) . . ?
Ag4B S00B Ag03 138.1(2) 6_556 . ?
Ag4B S00B Ag4B 3.3(2) 6_556 . ?
Ag4B S00B Ag6B 77.1(6) . . ?
Ag4B S00B Ag6B 77.4(8) 6_556 . ?
Ag4B S00B Ag07 90.7(9) 6_556 . ?
Ag6A S00B Ag03 84.93(13) . . ?
Ag6A S00B Ag4A 78.4(5) . . ?
Ag6A S00B Ag07 137.38(12) . . ?
Ag07 S00B Ag4B 89.1(6) . . ?
Ag07 S00B Ag6B 144.1(3) . . ?
C017 S00B Ag03 111.3(4) . . ?
C017 S00B Ag4A 109.2(5) . . ?
C017 S00B Ag4B 108.9(5) . 6_556 ?
C017 S00B Ag4B 112.1(4) . . ?
C017 S00B Ag6A 114.3(5) . . ?
C017 S00B Ag6B 108.5(5) . . ?
C017 S00B Ag07 107.4(5) . . ?
C00R O00C Ag05 118.6(9) . 3 ?
C00S O00D Ag07 121.8(6) . . ?
C00S O00E Ag02 112.8(8) . . ?
C00W N00F Ag05 118.2(7) . . ?
C00W N00F C010 117.7(9) . . ?
C010 N00F Ag05 120.0(7) . . ?
Ag4A O00G Ag4B 11.4(4) . 6_556 ?
C10 O00G Ag4A 143.7(11) 6_556 . ?
C10 O00G Ag4A 143.7(11) . . ?
C10 O00G Ag4B 132.3(12) 6_556 6_556 ?
C10 O00G Ag4B 132.3(12) . . ?
C10 O00G Ag4B 138.6(13) . 6_556 ?
C10 O00G Ag4B 138.6(13) 6_556 . ?
C10 O00G C10 40.7(4) 6_556 . ?
C014 N00H Ag03 124.0(7) . . ?
C01G N00H Ag03 121.2(8) . . ?
C01G N00H C014 114.7(10) . . ?
S008 C00I H00I 107.7 . . ?
C00Y C00I S008 112.7(7) . . ?
C00Y C00I H00I 107.7 . . ?
C00Y C00I C00Z 111.4(9) . . ?
C00Z C00I S008 109.4(8) . . ?
C00Z C00I H00I 107.7 . . ?
C00R O00J Ag6A 112.9(9) . . ?
C00R O00J Ag6B 109.7(9) . . ?
O00Q C00L C17 106(2) . . ?
O00Q C00L O20 123(3) . . ?
O20 C00L C17 132(3) . . ?
C00T C00M H00M 121.3 . . ?
C00T C00M C00V 117.4(12) . . ?
C00V C00M H00M 121.3 . . ?
C00O C00N C00V 119.2(9) . . ?
C012 C00N C00O 116.7(9) . . ?
C012 C00N C00V 124.1(9) . . ?
C00N C00O H00O 121.1 . . ?
C00W C00O C00N 117.8(10) . . ?
C00W C00O H00O 121.1 . . ?
C00T N00P Ag07 119.1(8) . . ?
C01M N00P Ag07 122.8(9) . . ?
C01M N00P C00T 117.3(10) . . ?
H1A C1 H1B 106.7 . . ?
C2 C1 H1A 107.0 6_556 . ?
C2 C1 H1A 107.0 . . ?
C2 C1 H1B 107.0 . . ?
C2 C1 H1B 107.0 6_556 . ?
C2 C1 C2 121.4(18) . 6_556 ?
O00C C00R Ag6B 86.8(8) . . ?
O00C C00R C30 113.9(14) . . ?
O00J C00R Ag6B 43.9(7) . . ?
O00J C00R O00C 130.6(13) . . ?
O00J C00R C30 115.5(14) . . ?
C30 C00R Ag6B 159.2(12) . . ?
O00D C00S C27 113.8(13) . . ?
O00E C00S O00D 130.1(10) . . ?
O00E C00S C27 116.1(15) . . ?
C00M C00T H00T 117.7 . . ?
N00P C00T C00M 124.6(11) . . ?
N00P C00T H00T 117.7 . . ?
C011 C00U C00U 123.4(7) . 6 ?
C011 C00U C01D 114.8(10) . . ?
C01D C00U C00U 121.8(6) . 6 ?
C00M C00V C00N 118.4(11) . . ?
C016 C00V C00M 119.9(11) . . ?
C016 C00V C00N 121.6(10) . . ?
N00F C00W C00O 124.3(10) . . ?
N00F C00W H00W 117.8 . . ?
C00O C00W H00W 117.8 . . ?
C00I C00Y H00A 109.3 . . ?
C00I C00Y H00B 109.3 . . ?
C00I C00Y C01A 111.8(11) . . ?
H00A C00Y H00B 107.9 . . ?
C01A C00Y H00A 109.3 . . ?
C01A C00Y H00B 109.3 . . ?
C00I C00Z H00C 109.9 . . ?
C00I C00Z H00D 109.9 . . ?
C00I C00Z C013 108.9(11) . . ?
H00C C00Z H00D 108.3 . . ?
C013 C00Z H00C 109.9 . . ?
C013 C00Z H00D 109.9 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C01Z C2 C1 114.4(15) . . ?
C01Z C2 H2A 108.7 . . ?
C01Z C2 H2B 108.7 . . ?
N00F C010 H010 118.3 . . ?
N00F C010 C012 123.4(10) . . ?
C012 C010 H010 118.3 . . ?
C00U C011 H011 119.2 . . ?
C00U C011 C014 121.7(12) . . ?
C014 C011 H011 119.2 . . ?
C00N C012 H012 120.0 . . ?
C010 C012 C00N 120.1(9) . . ?
C010 C012 H012 120.0 . . ?
C00Z C013 H01A 109.0 . . ?
C00Z C013 H01B 109.0 . . ?
H01A C013 H01B 107.8 . . ?
C01E C013 C00Z 112.8(13) . . ?
C01E C013 H01A 109.0 . . ?
C01E C013 H01B 109.0 . . ?
N00H C014 C011 124.4(12) . . ?
N00H C014 H014 117.8 . . ?
C011 C014 H014 117.8 . . ?
C00V C016 H016 120.5 . . ?
C00V C016 C01M 119.0(12) . . ?
C01M C016 H016 120.5 . . ?
S00B C017 H017 108.9 . . ?
C01V C017 S00B 110.1(8) . . ?
C01V C017 H017 108.9 . . ?
C8 C017 S00B 113.8(9) . . ?
C8 C017 H017 108.9 . . ?
C8 C017 C01V 106.1(14) . . ?
S009 C018 H018 106.9 . . ?
C020 C018 S009 115.7(10) 6 . ?
C020 C018 S009 115.7(10) . . ?
C020 C018 H018 106.9 . . ?
C020 C018 H018 106.9 6 . ?
C020 C018 C020 104.1(18) 6 . ?
C00Y C01A H01C 109.9 . . ?
C00Y C01A H01D 109.9 . . ?
C00Y C01A C01E 108.8(12) . . ?
H01C C01A H01D 108.3 . . ?
C01E C01A H01C 109.9 . . ?
C01E C01A H01D 109.9 . . ?
C00U C01D H01E 119.6 . . ?
C00U C01D C01G 120.8(11) . . ?
C01G C01D H01E 119.6 . . ?
C013 C01E C01A 111.2(12) . . ?
C013 C01E H01F 109.4 . . ?
C013 C01E H01G 109.4 . . ?
C01A C01E H01F 109.4 . . ?
C01A C01E H01G 109.4 . . ?
H01F C01E H01G 108.0 . . ?
N00H C01G C01D 123.4(12) . . ?
N00H C01G H01H 118.3 . . ?
C01D C01G H01H 118.3 . . ?
H01I C01I H01J 107.9 . . ?
C01S C01I H01I 109.3 . . ?
C01S C01I H01I 109.3 6 . ?
C01S C01I H01J 109.3 . . ?
C01S C01I H01J 109.3 6 . ?
C01S C01I C01S 112(2) 6 . ?
N00P C01M C016 121.2(15) . . ?
N00P C01M H01M 119.4 . . ?
C016 C01M H01M 119.4 . . ?
C17 F01P F01W 58.9(9) . . ?
S00A C01Q H01Q 106.3 . . ?
C01Z C01Q S00A 114.6(11) . . ?
C01Z C01Q S00A 114.6(11) 6_556 . ?
C01Z C01Q H01Q 106.3 . . ?
C01Z C01Q H01Q 106.3 6_556 . ?
C01Z C01Q C01Z 108.0(14) . 6_556 ?
C01I C01S H01K 108.5 . . ?
C01I C01S H01L 108.5 . . ?
C01I C01S C020 115.2(17) . . ?
H01K C01S H01L 107.5 . . ?
C020 C01S H01K 108.5 . . ?
C020 C01S H01L 108.5 . . ?
H01N C01T H01O 108.0 . . ?
C01Y C01T H01N 109.4 . . ?
C01Y C01T H01O 109.4 . . ?
C01Y C01T C021 110.9(18) . . ?
C021 C01T H01N 109.4 . . ?
C021 C01T H01O 109.4 . . ?
C017 C01V H01P 108.8 . . ?
C017 C01V H01R 108.8 . . ?
C017 C01V C021 113.7(13) . . ?
H01P C01V H01R 107.7 . . ?
C021 C01V H01P 108.8 . . ?
C021 C01V H01R 108.8 . . ?
C01T C01Y H01S 110.8 . . ?
C01T C01Y H01T 110.8 . . ?
C01T C01Y C8 104.9(15) . . ?
H01S C01Y H01T 108.8 . . ?
C8 C01Y H01S 110.8 . . ?
C8 C01Y H01T 110.8 . . ?
C2 C01Z C01Q 124.1(15) . . ?
C2 C01Z H01U 106.3 . . ?
C2 C01Z H01V 106.3 . . ?
C01Q C01Z H01U 106.3 . . ?
C01Q C01Z H01V 106.3 . . ?
H01U C01Z H01V 106.4 . . ?
C018 C020 C01S 116.1(15) . . ?
C018 C020 H02A 108.3 . . ?
C018 C020 H02B 108.3 . . ?
C01S C020 H02A 108.3 . . ?
C01S C020 H02B 108.3 . . ?
H02A C020 H02B 107.4 . . ?
C01T C021 C01V 104.9(15) . . ?
C01T C021 H02C 110.8 . . ?
C01T C021 H02D 110.8 . . ?
C01V C021 H02C 110.8 . . ?
C01V C021 H02D 110.8 . . ?
H02C C021 H02D 108.9 . . ?
F01J C30 C00R 116.7(15) . . ?
F01J C30 F01L 104.7(13) . . ?
F01J C30 F20 101.0(13) . . ?
F01L C30 C00R 114.6(14) . . ?
F20 C30 C00R 113.8(14) . . ?
F20 C30 F01L 104.3(13) . . ?
F01P C17 C00L 113.3(18) . . ?
F01P C17 C00L 113.3(18) 6_556 . ?
F01P C17 F01P 114(2) 6_556 . ?
F01P C17 F01W 66.9(16) 6_556 . ?
F01P C17 F01W 66.9(16) . . ?
F01P C17 F01O 92(2) . . ?
F01P C17 F01O 92(2) 6_556 . ?
F01W C17 C00L 92(3) . . ?
F01O C17 C00L 131(3) . . ?
F00K C27 C00S 115.5(13) . . ?
F00K C27 F019 104.2(12) . . ?
F015 C27 F00K 104.5(13) . . ?
F015 C27 C00S 112.6(10) . . ?
F015 C27 F019 107.4(14) . . ?
F019 C27 C00S 112.0(12) . . ?
C017 C8 C01Y 113.5(14) . . ?
C017 C8 H8A 108.9 . . ?
C017 C8 H8B 108.9 . . ?
C01Y C8 H8A 108.9 . . ?
C01Y C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
F01P F01W F01P 95(2) 6_556 . ?
C17 F01W F01P 54.2(10) . . ?
C17 F01W F01P 54.2(10) . 6_556 ?
F2 C4 C10 109.260(1) . 6_556 ?
F2 C4 C10 109.264(2) . . ?
F2 C4 F1 107.3(12) . . ?
F2 C4 F1 107.3(12) . 6_556 ?
F2 C4 F4 115.8(12) . 6_556 ?
F2 C4 F4 115.8(12) . . ?
C10 C4 C10 29.389(8) . 6_556 ?
F1 C4 C10 104.3(6) 6_556 6_556 ?
F1 C4 C10 76.5(6) 6_556 . ?
F1 C4 C10 104.3(6) . . ?
F1 C4 C10 76.5(6) . 6_556 ?
F1 C4 F1 143(2) 6_556 . ?
F4 C4 C10 117.7(13) 6_556 . ?
F4 C4 C10 133.2(12) . . ?
F4 C4 F4 51(2) 6_556 . ?
O00G C10 C4 130.1(6) . . ?
O00G C10 O17 123.6(5) . . ?
O00G C10 F1 159.6(12) . 6_556 ?
C4 C10 F1 45.1(5) . 6_556 ?
C10 C10 O00G 69.6(2) 6_556 . ?
C10 C10 C4 75.312(4) 6_556 . ?
C10 C10 O17 142.898(8) 6_556 . ?
C10 C10 F1 118.0(6) 6_556 6_556 ?
O17 C10 C4 105.808(5) . . ?
O17 C10 F1 63.2(6) . 6_556 ?
C10 O17 F1 72.8(5) . 6_556 ?
C4 F1 C10 58.4(4) . 6_556 ?
C4 F1 O17 100.1(7) . 6_556 ?
O17 F1 C10 44.0(3) 6_556 6_556 ?
F4 F4 C4 64.4(10) 6_556 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag01 S008 C00I C00Y 56.9(8) . . . . ?
Ag01 S008 C00I C00Z -178.5(7) . . . . ?
Ag02 S008 C00I C00Y -25.4(9) . . . . ?
Ag02 S008 C00I C00Z 99.2(8) . . . . ?
Ag02 S00A C01Q C01Z 156.8(11) . . . . ?
Ag02 S00A C01Q C01Z 77.5(12) 6_556 . . . ?
Ag02 S00A C01Q C01Z -77.5(12) . . . 6_556 ?
Ag02 S00A C01Q C01Z -156.8(11) 6_556 . . 6_556 ?
Ag02 O00E C00S O00D -5.7(17) . . . . ?
Ag02 O00E C00S C27 173.7(8) . . . . ?
Ag03 S008 C00I C00Y -122.1(7) . . . . ?
Ag03 S008 C00I C00Z 2.5(9) . . . . ?
Ag03 S00B C017 C01V 36.9(13) . . . . ?
Ag03 S00B C017 C8 -82.1(12) . . . . ?
Ag03 N00H C014 C011 177.6(14) . . . . ?
Ag03 N00H C01G C01D 177.3(15) . . . . ?
Ag4A S00B C017 C01V -143.4(12) . . . . ?
Ag4A S00B C017 C8 97.6(13) . . . . ?
Ag4A O00G C10 C4 168.5(8) . . . . ?
Ag4A O00G C10 C10 120.4(16) . . . 6_556 ?
Ag4A O00G C10 O17 -20.4(17) . . . . ?
Ag4A O00G C10 F1 -124(2) . . . 6_556 ?
Ag4B S00B C017 C01V -155.2(14) 6_556 . . . ?
Ag4B S00B C017 C01V -154.6(13) . . . . ?
Ag4B S00B C017 C8 86.5(14) . . . . ?
Ag4B S00B C017 C8 85.8(15) 6_556 . . . ?
Ag4B O00G C10 C4 168.0(4) . . . . ?
Ag4B O00G C10 C4 152.2(8) 6_556 . . . ?
Ag4B O00G C10 C10 119.8(12) . . . 6_556 ?
Ag4B O00G C10 C10 104.0(12) 6_556 . . 6_556 ?
Ag4B O00G C10 O17 -21.0(13) . . . . ?
Ag4B O00G C10 O17 -36.8(13) 6_556 . . . ?
Ag05 S008 C00I C00Y 145.1(7) 3 . . . ?
Ag05 S008 C00I C00Z -90.3(8) 3 . . . ?
Ag05 S009 C018 C020 -121.4(12) . . . 6 ?
Ag05 S009 C018 C020 -0.6(16) 6 . . 6 ?
Ag05 S009 C018 C020 121.4(12) 6 . . . ?
Ag05 S009 C018 C020 0.6(15) . . . . ?
Ag05 O00C C00R Ag6B -40.2(7) 3 . . . ?
Ag05 O00C C00R O00J -38(2) 3 . . . ?
Ag05 O00C C00R C30 142.6(10) 3 . . . ?
Ag05 N00F C00W C00O 159.6(10) . . . . ?
Ag05 N00F C010 C012 -158.6(9) . . . . ?
Ag6A S009 C018 C020 82.9(15) 8_655 . . 6 ?
Ag6A S009 C018 C020 155.1(13) 3_545 . . 6 ?
Ag6A S009 C018 C020 -155.1(13) 8_655 . . . ?
Ag6A S009 C018 C020 -82.9(15) 3_545 . . . ?
Ag6A S00B C017 C01V 131.0(11) . . . . ?
Ag6A S00B C017 C8 12.0(13) . . . . ?
Ag6A O00J C00R O00C -8(2) . . . . ?
Ag6A O00J C00R C30 172.3(10) . . . . ?
Ag6B S009 C018 C020 -74.7(15) 3_545 . . . ?
Ag6B S009 C018 C020 -163.2(13) 8_655 . . . ?
Ag6B S009 C018 C020 163.2(13) 3_545 . . 6 ?
Ag6B S009 C018 C020 74.7(15) 8_655 . . 6 ?
Ag6B S00B C017 C01V 122.2(11) . . . . ?
Ag6B S00B C017 C8 3.3(13) . . . . ?
Ag6B O00J C00R O00C -4(2) . . . . ?
Ag6B O00J C00R C30 176.1(10) . . . . ?
Ag6B C00R C30 F01J 129(3) . . . . ?
Ag6B C00R C30 F01L 6(4) . . . . ?
Ag6B C00R C30 F20 -114(3) . . . . ?
Ag07 S00A C01Q C01Z 1.6(13) . . . 6_556 ?
Ag07 S00A C01Q C01Z 124.1(10) 6_556 . . 6_556 ?
Ag07 S00A C01Q C01Z -124.1(10) . . . . ?
Ag07 S00A C01Q C01Z -1.6(13) 6_556 . . . ?
Ag07 S00B C017 C01V -58.3(12) . . . . ?
Ag07 S00B C017 C8 -177.2(11) . . . . ?
Ag07 O00D C00S O00E -32.5(18) . . . . ?
Ag07 O00D C00S C27 148.0(8) . . . . ?
Ag07 N00P C00T C00M 160.7(11) . . . . ?
Ag07 N00P C01M C016 -161.6(14) . . . . ?
S008 C00I C00Y C01A -177.1(8) . . . . ?
S008 C00I C00Z C013 179.0(10) . . . . ?
S009 C018 C020 C01S 178.1(14) . . . . ?
S00A C01Q C01Z C2 165.8(17) . . . . ?
S00B C017 C01V C021 177.2(13) . . . . ?
S00B C017 C8 C01Y 179.5(12) . . . . ?
O00C C00R C30 F01J -58.6(19) . . . . ?
O00C C00R C30 F01L 178.4(13) . . . . ?
O00C C00R C30 F20 58.5(18) . . . . ?
O00D C00S C27 F00K 172.5(12) . . . . ?
O00D C00S C27 F015 52.7(18) . . . . ?
O00D C00S C27 F019 -68.4(14) . . . . ?
O00E C00S C27 F00K -7.0(18) . . . . ?
O00E C00S C27 F015 -126.9(14) . . . . ?
O00E C00S C27 F019 112.0(15) . . . . ?
N00F C010 C012 C00N 1.1(18) . . . . ?
O00G C10 O17 F1 -157.7(13) . . . 6_556 ?
C00I C00Y C01A C01E -57.5(14) . . . . ?
C00I C00Z C013 C01E 55.0(18) . . . . ?
O00J C00R C30 F01J 121.5(16) . . . . ?
O00J C00R C30 F01L -1(2) . . . . ?
O00J C00R C30 F20 -121.4(16) . . . . ?
C00L C17 F01W F01P -114.5(11) . . . 6_556 ?
C00L C17 F01W F01P 114.5(11) . . . . ?
C00M C00V C016 C01M 2(2) . . . . ?
C00N C00O C00W N00F -2.2(19) . . . . ?
C00N C00V C016 C01M 179.7(15) . . . . ?
C00O C00N C00V C00M 140.0(12) . . . . ?
C00O C00N C00V C016 -37.6(19) . . . . ?
C00O C00N C012 C010 -0.8(16) . . . . ?
C1 C2 C01Z C01Q -29(3) . . . . ?
O00Q C00L C17 F01P 114(2) . . . 6_556 ?
O00Q C00L C17 F01P -114(2) . . . . ?
O00Q C00L C17 F01W 180.0 . . . . ?
O00Q C00L C17 F01O 0.0 . . . . ?
C00T C00M C00V C00N 179.4(11) . . . . ?
C00T C00M C00V C016 -3(2) . . . . ?
C00T N00P C01M C016 8(3) . . . . ?
C00U C00U C011 C014 177.1(13) 6 . . . ?
C00U C00U C01D C01G 178.2(14) 6 . . . ?
C00U C011 C014 N00H 6(3) . . . . ?
C00U C01D C01G N00H 4(3) . . . . ?
C00V C00M C00T N00P 7(2) . . . . ?
C00V C00N C00O C00W -176.3(11) . . . . ?
C00V C00N C012 C010 176.6(11) . . . . ?
C00V C016 C01M N00P -5(3) . . . . ?
C00W N00F C010 C012 -1.8(17) . . . . ?
C00Y C00I C00Z C013 -55.7(14) . . . . ?
C00Y C01A C01E C013 55.7(17) . . . . ?
C00Z C00I C00Y C01A 59.5(13) . . . . ?
C00Z C013 C01E C01A -55.8(19) . . . . ?
C2 C1 C2 C01Z 18(4) 6_556 . . . ?
C010 N00F C00W C00O 2.4(18) . . . . ?
C011 C00U C01D C01G 0(3) . . . . ?
C012 C00N C00O C00W 1.3(17) . . . . ?
C012 C00N C00V C00M -37.4(18) . . . . ?
C012 C00N C00V C016 145.0(14) . . . . ?
C014 N00H C01G C01D -3(3) . . . . ?
C017 C01V C021 C01T 62(2) . . . . ?
C01D C00U C011 C014 -5(3) . . . . ?
C01G N00H C014 C011 -2(3) . . . . ?
C01I C01S C020 C018 52(3) . . . . ?
C01M N00P C00T C00M -9(3) . . . . ?
F01P C17 F01W F01P 131(2) . . . 6_556 ?
F01P C17 F01W F01P -131(2) 6_556 . . . ?
C01S C01I C01S C020 -43(3) 6 . . . ?
C01T C01Y C8 C017 -61(2) . . . . ?
C01V C017 C8 C01Y 58.3(19) . . . . ?
C01Y C01T C021 C01V -64(2) . . . . ?
C01Z C01Q C01Z C2 37(3) 6_556 . . . ?
C020 C018 C020 C01S -54(3) 6 . . . ?
C021 C01T C01Y C8 63(2) . . . . ?
C17 F01P F01W F01P -37.9(15) . . . 6_556 ?
C8 C017 C01V C021 -59.3(19) . . . . ?
O20 C00L C17 F01P -66(2) . . . 6_556 ?
O20 C00L C17 F01P 66(2) . . . . ?
O20 C00L C17 F01W 0.0 . . . . ?
O20 C00L C17 F01O 180.0 . . . . ?
F01W F01P C17 C00L -82(3) . . . . ?
F01W F01P C17 F01P 49(3) . . . 6_556 ?
F2 C4 C10 O00G 49.0(9) . . . . ?
F2 C4 C10 C10 95.250(2) . . . 6_556 ?
F2 C4 C10 O17 -123.241(8) . . . . ?
F2 C4 C10 F1 -103.9(13) . . . 6_556 ?
F2 C4 F1 C10 -106.3(3) . . . 6_556 ?
F2 C4 F1 O17 -120.9(10) . . . 6_556 ?
F2 C4 F4 F4 103.4(9) . . . 6_556 ?
C4 C10 O17 F1 15.2(10) . . . 6_556 ?
C10 O00G C10 C4 48.2(9) 6_556 . . . ?
C10 O00G C10 O17 -140.78(18) 6_556 . . . ?
C10 O00G C10 F1 115.9(16) 6_556 . . 6_556 ?
C10 C4 C10 O00G -46.2(9) 6_556 . . . ?
C10 C4 C10 O17 141.509(8) 6_556 . . . ?
C10 C4 C10 F1 160.8(13) 6_556 . . 6_556 ?
C10 C4 F1 C10 9.6(6) . . . 6_556 ?
C10 C4 F1 O17 -14.6(9) 6_556 . . 6_556 ?
C10 C4 F1 O17 -5.0(15) . . . 6_556 ?
C10 C4 F4 F4 -124.7(10) 6_556 . . 6_556 ?
C10 C4 F4 F4 -93.7(11) . . . 6_556 ?
C10 C10 O17 F1 101.7(10) 6_556 . . 6_556 ?
F1 C4 C10 O00G -65.5(15) . . . . ?
F1 C4 C10 O00G 152.9(15) 6_556 . . . ?
F1 C4 C10 C10 -19.3(13) . . . 6_556 ?
F1 C4 C10 C10 -160.8(13) 6_556 . . 6_556 ?
F1 C4 C10 O17 122.3(13) . . . . ?
F1 C4 C10 O17 -19.3(13) 6_556 . . . ?
F1 C4 C10 F1 142(3) . . . 6_556 ?
F1 C4 F1 C10 96.0(18) 6_556 . . 6_556 ?
F1 C4 F1 O17 81(2) 6_556 . . 6_556 ?
F4 C4 C10 O00G -114.7(16) . . . . ?
F4 C4 C10 O00G -176.2(14) 6_556 . . . ?
F4 C4 C10 C10 -130.0(11) 6_556 . . 6_556 ?
F4 C4 C10 C10 -68.5(14) . . . 6_556 ?
F4 C4 C10 O17 11.5(11) 6_556 . . . ?
F4 C4 C10 O17 73.0(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.125 7.2 0.0 ?
2 0.369 0.000 -0.079 1624.9 420.1 '12 C3H7NO'
3 0.000 0.000 0.875 7.2 0.0 ?
4 -0.373 0.500 -0.657 1624.9 420.1 '12 C3H7NO'
5 0.500 0.500 0.375 7.2 0.0 ?
6 0.500 0.500 0.625 7.2 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'
