# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_sc_2_136A_sph
_database_code_depnum_ccdc_archive 'CCDC 1027767'
_audit_update_record             
;
2014-10-06 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C15 H9 Ag N9, Cl O4'
_chemical_formula_sum            'C15 H9 Ag Cl N9 O4'
_chemical_formula_weight         522.63

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

_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'
'y+1/4, -x+3/4, -z+1/4'
'-x, -y+1/2, z'
'-y+1/4, x+1/4, -z+3/4'
'-x+1/4, z+1/4, -y+3/4'
'x, -y, -z+1/2'
'-x+3/4, -z+1/4, y+1/4'
'-z+3/4, -y+1/4, x+1/4'
'-x+1/2, y, -z'
'z+1/4, -y+3/4, -x+1/4'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-y+3/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'
'x+1/4, -z+3/4, -y+1/4'
'x+1/4, z+1/4, y+1/4'
'-z+1/4, y+1/4, -x+3/4'
'z+1/4, y+1/4, x+1/4'
'x+1/2, y+1/2, z+1/2'
'y+3/4, -x+5/4, -z+3/4'
'-x+1/2, -y+1, z+1/2'
'-y+3/4, x+3/4, -z+5/4'
'-x+3/4, z+3/4, -y+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+5/4, -z+3/4, y+3/4'
'-z+5/4, -y+3/4, x+3/4'
'-x+1, y+1/2, -z+1/2'
'z+3/4, -y+5/4, -x+3/4'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+5/4, -x+3/4, z+3/4'
'y+3/4, x+3/4, z+3/4'
'x+3/4, -z+5/4, -y+3/4'
'x+3/4, z+3/4, y+3/4'
'-z+3/4, y+3/4, -x+5/4'
'z+3/4, y+3/4, x+3/4'

_cell_length_a                   20.2313(6)
_cell_length_b                   20.2313(6)
_cell_length_c                   20.2313(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8280.8(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    1638
_cell_measurement_theta_min      2.0237
_cell_measurement_theta_max      15.1111

_exptl_crystal_description       dodecahedron
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             4128.4
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.144
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_T_min  0.75063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71442

_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron


_diffrn_measurement_device_type  'Pilatus 2M detector'
_diffrn_measurement_method       'φ scans, 360 images, Δφ 1°'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            4675
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.1283
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         15.111
_diffrn_reflns_theta_full        15.110
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             291
_reflns_number_gt                213
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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_data_collection       'SNBL toolbox (Dyadkin, 2014) '
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         291
_refine_ls_number_parameters     84
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1543
_refine_ls_wR_factor_ref         0.4441
_refine_ls_wR_factor_gt          0.4242
_refine_ls_goodness_of_fit_ref   1.624
_refine_ls_restrained_S_all      1.381
_refine_ls_shift/su_max          0.001
_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 0.3753(13) 0.5000 0.2500 0.385(15) Uani 0.6667 2 d S TU P . .
Cl1 Cl 0.508(2) 0.508(2) 0.508(2) 0.43(3) Uani 1 3 d DS TU P . .
N1 N 0.326(2) 0.372(3) 0.417(3) 0.33(3) Uani 1 1 d D U . . .
C1 C 0.328(3) 0.417(3) 0.371(3) 0.34(4) Uani 1 1 d D U . . .
C2 C 0.272(3) 0.463(4) 0.368(3) 0.41(6) Uani 1 1 d DG U . . .
N2 N 0.219(3) 0.454(4) 0.410(3) 0.40(5) Uani 1 1 d DG U . . .
C4 C 0.168(3) 0.501(4) 0.411(4) 0.40(6) Uani 1 1 d G U . . .
H4 H 0.1324 0.4954 0.4395 0.482 Uiso 1 1 calc R U . . .
C5 C 0.171(3) 0.556(3) 0.370(5) 0.42(6) Uani 1 1 d G U . . .
H5 H 0.1376 0.5873 0.3711 0.507 Uiso 1 1 calc R U . . .
C6 C 0.225(4) 0.565(4) 0.328(5) 0.45(6) Uani 1 1 d G U . . .
H6 H 0.2270 0.6015 0.3008 0.541 Uiso 1 1 calc R U . . .
N3 N 0.275(4) 0.518(4) 0.327(4) 0.40(5) Uani 1 1 d DG U . . .
O1 O 0.467(3) 0.467(3) 0.467(3) 0.53(8) Uani 1 3 d DS TU P . .
O2 O 0.466(3) 0.538(3) 0.559(4) 0.46(4) 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 N1 2.29(4) 12 ?
Ag1 N2 2.51(19) 12 ?
Ag1 N3 2.58(6) . ?
Cl1 O1 1.44(8) . ?
Cl1 O2 1.47(6) . ?
N1 C1 1.27(5) 11 ?
N1 C1 1.30(5) . ?
N1 Ag1 2.29(4) 11 ?
C1 C2 1.45(3) . ?
C2 N2 1.3900 . ?
C2 N3 1.3900 . ?
N2 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 N3 1.3900 . ?

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
N1 Ag1 N1 176(3) 12 18_565 ?
N1 Ag1 N2 113(3) 12 18_565 ?
N1 Ag1 N2 70(3) 18_565 18_565 ?
N1 Ag1 N2 69.9(17) 12 12 ?
N1 Ag1 N2 113(2) 18_565 12 ?
N2 Ag1 N2 101(10) 18_565 12 ?
N1 Ag1 N3 106(3) 12 6_565 ?
N1 Ag1 N3 71(4) 18_565 6_565 ?
N2 Ag1 N3 139(7) 18_565 6_565 ?
N2 Ag1 N3 104(4) 12 6_565 ?
N1 Ag1 N3 70.8(19) 12 . ?
N1 Ag1 N3 106(2) 18_565 . ?
N2 Ag1 N3 104(3) 18_565 . ?
N2 Ag1 N3 139(3) 12 . ?
N3 Ag1 N3 77(6) 6_565 . ?
O1 Cl1 O2 108(3) . 12 ?
O1 Cl1 O2 108(3) . 11 ?
O2 Cl1 O2 111(3) 12 11 ?
O1 Cl1 O2 108(3) . . ?
O2 Cl1 O2 111(3) 12 . ?
O2 Cl1 O2 111(3) 11 . ?
C1 N1 C1 119(2) 11 . ?
C1 N1 Ag1 120(3) 11 11 ?
C1 N1 Ag1 121(3) . 11 ?
N1 C1 N1 121(2) 12 . ?
N1 C1 C2 121(3) 12 . ?
N1 C1 C2 118(3) . . ?
N2 C2 N3 120.0 . . ?
N2 C2 C1 119.6(15) . . ?
N3 C2 C1 120.2(15) . . ?
C2 N2 C4 120.0 . . ?
C2 N2 Ag1 109(2) . 11 ?
C4 N2 Ag1 127(3) . 11 ?
C5 C4 N2 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 N3 120.0 . . ?
C6 N3 C2 120.0 . . ?
C6 N3 Ag1 133(2) . . ?
C2 N3 Ag1 106(2) . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.099

# start Validation Reply Form
_vrf_REFNR01_sc_2_136A_sph       
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: The crystals were well-shaped, but diffracted poorly, 
probably due to disorder of silver cations. Best available dataset were choosen
for the refinement. Data was cut off up to 1.37 \%A^-1^.  
;
_vrf_THETM01_sc_2_136A_sph       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals were well-shaped, but diffracted poorly, 
probably due to disorder of silver cations. Best available dataset were choosen
for the refinement. Data was cut off up to 1.37 \%A^-1^. 
;
_vrf_RFACG01_sc_2_136A_sph       
;
PROBLEM: The value of the R factor is > 0.15
RESPONSE: The crystals were well-shaped, but diffracted poorly, 
probably due to disorder of silver cations. Best available dataset were choosen
for the refinement. Data was cut off up to 1.37 \%A^-1^. 
Further refinement on this dataset was useless. 
;
_vrf_RFACR01_sc_2_136A_sph       
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: The crystals were well-shaped, but diffracted poorly, 
probably due to disorder of silver cations. Best available dataset were choosen
for the refinement. Data was cut off up to 1.37 \%A^-1^. 
Further refinement on this dataset was useless. 
;
_vrf_PLAT027_sc_2_136A_sph       
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      15.11 Degree
RESPONSE: The crystals were well-shaped, but diffracted poorly, 
probably due to disorder of silver cations. Best available dataset were choosen
for the refinement. Data was cut off up to 1.37 \%A^-1^. 
;
_vrf_PLAT090_sc_2_136A_sph       
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       1.99 Note  
RESPONSE: The crystals were well-shaped, but diffracted poorly, 
probably due to disorder of silver cations. Best available dataset were choosen
for the refinement. Data was cut off up to 1.37 \%A^-1^. 
;
_vrf_PLAT342_sc_2_136A_sph       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.1067 Ang.  
RESPONSE: The crystals were well-shaped, but diffracted poorly, 
probably due to disorder of silver cations. Best available dataset were choosen
for the refinement. Data was cut off up to 1.37 \%A^-1^. 
Further refinement on this dataset was useless. 
;
_vrf_PLAT084_sc_2_136A_sph       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: The crystals were well-shaped, but diffracted poorly, 
probably due to disorder of silver cations. Best available dataset were choosen
for the refinement. Data was cut off up to 1.37 \%A^-1^. 
Further refinement on this dataset was useless. 
;
# end Validation Reply Form

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_mm436
_database_code_depnum_ccdc_archive 'CCDC 1028560'
_audit_update_record             
;
2014-10-09 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H27 Ag4 F12 N27 O12 S4'
_chemical_formula_weight         1865.60

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6023(8)
_cell_length_b                   18.0069(15)
_cell_length_c                   33.316(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.1374(16)
_cell_angle_gamma                90
_cell_volume                     6360.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9317
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.17

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_F_000             3648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.458
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'

_exptl_special_details           
; 
 Data collection is performed with three batch runs at phi = 0.00 deg 
 (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg 
 (650 frames). 
 Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72137
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.665
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             15741
_reflns_number_gt                11570
_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_data_collection       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'

_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)+(0.1395P)²+81.9023P] 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         15741
_refine_ls_number_parameters     895
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2810
_refine_ls_wR_factor_gt          0.2606
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_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 -0.16568(6) 0.37251(4) 0.31124(2) 0.02810(17) Uani 1 1 d . . . . .
Ag2 Ag -0.16167(6) 0.38077(4) 0.18279(2) 0.02464(17) Uani 1 1 d . . . . .
Ag3 Ag 0.33376(6) 0.17675(4) 0.30621(2) 0.03053(18) Uani 1 1 d . . . . .
Ag4 Ag 0.33882(6) 0.17534(4) 0.17852(2) 0.02573(17) Uani 1 1 d . . . . .
S1 S 0.1838(5) 0.6731(2) 0.01251(9) 0.0817(13) Uani 1 1 d . U . . .
S2 S -0.3082(3) 0.60985(19) 0.31577(11) 0.0547(8) Uani 1 1 d . U . . .
S3 S 0.2997(3) 0.45030(17) 0.19346(10) 0.0466(6) Uani 1 1 d . U . . .
S4 S 0.3044(3) 0.12955(18) -0.00663(7) 0.0434(6) Uani 1 1 d . U . . .
F1 F 0.1681(13) 0.5513(7) -0.0269(3) 0.113(4) Uani 1 1 d . U . . .
F2 F -0.0044(17) 0.5932(11) 0.0020(5) 0.155(5) Uani 1 1 d . U . . .
F3 F 0.1526(15) 0.5390(7) 0.0363(3) 0.126(4) Uani 1 1 d . U . . .
F4 F -0.3330(13) 0.6774(7) 0.3840(4) 0.118(4) Uani 1 1 d . U . . .
F5 F -0.2432(12) 0.5764(8) 0.3889(4) 0.118(4) Uani 1 1 d . U . . .
F6 F -0.4417(12) 0.5817(8) 0.3788(4) 0.117(4) Uani 1 1 d . U . . .
F7 F 0.3171(12) 0.3880(6) 0.1232(3) 0.100(3) Uani 1 1 d . U . . .
F8 F 0.4212(12) 0.4877(8) 0.1290(3) 0.116(4) Uani 1 1 d . U . . .
F9 F 0.2257(12) 0.4891(7) 0.1224(3) 0.111(4) Uani 1 1 d . U . . .
F10 F 0.0646(8) 0.1452(6) 0.0058(3) 0.089(3) Uani 1 1 d . . . . .
F11 F 0.1524(9) 0.0549(8) 0.0387(3) 0.103(4) Uani 1 1 d . . . . .
F12 F 0.1145(9) 0.0442(6) -0.0245(3) 0.084(3) Uani 1 1 d . . . . .
O1 O 0.1572(10) 0.7079(6) -0.0236(2) 0.067(2) Uani 1 1 d . U . . .
O2 O 0.1410(11) 0.6994(6) 0.0486(3) 0.072(3) Uani 1 1 d . U . . .
O3 O 0.3312(15) 0.6530(11) 0.0154(4) 0.120(4) Uani 1 1 d . U . . .
O4 O -0.4132(10) 0.6478(6) 0.3001(3) 0.073(3) Uani 1 1 d . U . . .
O5 O -0.3110(10) 0.5294(6) 0.3065(4) 0.074(3) Uani 1 1 d . U . . .
O6 O -0.1889(11) 0.6412(7) 0.3110(4) 0.090(3) Uani 1 1 d . U . . .
O7 O 0.3010(9) 0.5279(6) 0.2058(3) 0.070(3) Uani 1 1 d . U . . .
O8 O 0.1773(9) 0.4178(6) 0.1976(3) 0.072(3) Uani 1 1 d . U . . .
O9 O 0.4085(10) 0.4110(6) 0.2068(3) 0.077(3) Uani 1 1 d . U . . .
O10 O 0.2863(9) 0.1658(5) -0.0440(2) 0.058(2) Uani 1 1 d . U . . .
O11 O 0.3298(9) 0.1751(6) 0.0269(2) 0.060(2) Uani 1 1 d . U . . .
O12 O 0.3829(10) 0.0656(6) -0.0078(3) 0.067(2) Uani 1 1 d . U . . .
N1 N -0.0230(6) 0.2960(4) 0.2631(2) 0.0240(14) Uani 1 1 d . . . . .
N2 N -0.0148(6) 0.3023(4) 0.22377(19) 0.0227(13) Uani 1 1 d . . . . .
N3 N 0.1668(6) 0.2263(4) 0.2226(2) 0.0249(14) Uani 1 1 d . . . . .
N4 N 0.1602(6) 0.2194(4) 0.2624(2) 0.0260(14) Uani 1 1 d . . . . .
N5 N -0.0445(8) 0.2721(5) 0.3430(2) 0.0344(17) Uani 1 1 d . . . . .
N6 N 0.1411(7) 0.2005(5) 0.3424(2) 0.0328(17) Uani 1 1 d . . . . .
N7 N -0.0012(7) 0.3181(5) 0.1425(2) 0.0317(17) Uani 1 1 d . . . . .
N8 N 0.1632(7) 0.2277(5) 0.1419(2) 0.0338(17) Uani 1 1 d . . . . .
N9 N 0.4771(6) 0.2594(4) 0.2593(2) 0.0249(14) Uani 1 1 d . . . . .
N10 N 0.4850(7) 0.2532(4) 0.2205(2) 0.0261(14) Uani 1 1 d . . . . .
N11 N 0.6668(7) 0.3284(5) 0.2210(2) 0.0283(15) Uani 1 1 d . . . . .
N12 N 0.6592(7) 0.3343(4) 0.2603(2) 0.0269(15) Uani 1 1 d . . . . .
N13 N 0.4424(7) 0.2867(4) 0.3385(2) 0.0310(16) Uani 1 1 d . . . . .
N14 N 0.6351(7) 0.3542(5) 0.3404(2) 0.0325(17) Uani 1 1 d . . . . .
N15 N 0.4950(7) 0.2473(5) 0.1389(2) 0.0345(18) Uani 1 1 d . . . . .
N16 N 0.6629(8) 0.3338(5) 0.1395(2) 0.0369(19) Uani 1 1 d . . . . .
N17 N 0.4442(7) 0.0840(4) 0.2638(2) 0.0239(14) Uani 1 1 d . . . . .
N18 N 0.4312(7) 0.0755(4) 0.2246(2) 0.0258(14) Uani 1 1 d . . . . .
N19 N 0.5631(7) -0.0299(4) 0.22612(19) 0.0246(14) Uani 1 1 d . . . . .
N20 N 0.5755(7) -0.0232(4) 0.2653(2) 0.0255(14) Uani 1 1 d . . . . .
N21 N 0.4799(8) 0.1010(4) 0.3439(2) 0.0314(16) Uani 1 1 d . . . . .
N22 N 0.6258(8) 0.0024(5) 0.3434(2) 0.0341(18) Uani 1 1 d . . . . .
N23 N 0.4065(8) 0.0632(4) 0.1445(2) 0.0322(17) Uani 1 1 d . . . . .
N24 N 0.5474(8) -0.0405(5) 0.1452(2) 0.0321(17) Uani 1 1 d . . . . .
N25 N 0.2889(12) -0.1076(8) 0.1968(5) 0.075(4) Uani 1 1 d . U . . .
N26 N 0.7307(11) 0.1670(7) 0.2982(5) 0.081(4) Uani 1 1 d . U . . .
N27 N 0.296(2) -0.1372(14) 0.0628(6) 0.136(8) Uani 1 1 d . U . . .
C1 C 0.0649(7) 0.2527(5) 0.2810(2) 0.0224(15) Uani 1 1 d . . . . .
C2 C 0.0776(7) 0.2665(5) 0.2046(2) 0.0228(15) Uani 1 1 d . . . . .
C3 C 0.0546(8) 0.2417(5) 0.3252(2) 0.0243(16) Uani 1 1 d . . . . .
C4 C -0.0593(11) 0.2584(6) 0.3821(3) 0.044(2) Uani 1 1 d . . . . .
H4A H -0.1300 0.2779 0.3960 0.053 Uiso 1 1 calc R U . . .
C5 C 0.0299(11) 0.2152(7) 0.4024(3) 0.049(3) Uani 1 1 d . . . . .
H5A H 0.0214 0.2060 0.4303 0.058 Uiso 1 1 calc R U . . .
C6 C 0.1277(11) 0.1870(7) 0.3819(3) 0.042(2) Uani 1 1 d . . . . .
H6A H 0.1882 0.1572 0.3954 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0796(8) 0.2714(5) 0.1603(2) 0.0283(18) Uani 1 1 d . . . . .
C8 C 0.0061(11) 0.3229(7) 0.1031(3) 0.046(3) Uani 1 1 d . . . . .
H8A H -0.0452 0.3584 0.0897 0.055 Uiso 1 1 calc R U . . .
C9 C 0.0840(11) 0.2792(8) 0.0807(3) 0.050(3) Uani 1 1 d . . . . .
H9A H 0.0842 0.2816 0.0522 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1618(10) 0.2319(7) 0.1012(3) 0.044(3) Uani 1 1 d . . . . .
H10A H 0.2170 0.2007 0.0863 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5628(8) 0.3017(5) 0.2784(2) 0.0234(16) Uani 1 1 d . . . . .
C12 C 0.5763(7) 0.2918(4) 0.2015(2) 0.0202(15) Uani 1 1 d . . . . .
C13 C 0.5471(8) 0.3138(5) 0.3220(2) 0.0261(17) Uani 1 1 d . . . . .
C14 C 0.4228(10) 0.3035(7) 0.3766(3) 0.043(2) Uani 1 1 d . . . . .
H14A H 0.3489 0.2853 0.3894 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5045(12) 0.3457(8) 0.3980(3) 0.053(3) Uani 1 1 d . . . . .
H15A H 0.4875 0.3585 0.4252 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6131(10) 0.3698(8) 0.3794(3) 0.047(3) Uani 1 1 d . . . . .
H16A H 0.6733 0.3978 0.3942 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5792(7) 0.2902(5) 0.1572(2) 0.0246(16) Uani 1 1 d . . . . .
C18 C 0.4988(9) 0.2467(7) 0.0986(3) 0.041(2) Uani 1 1 d . . . . .
H18A H 0.4424 0.2152 0.0844 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5806(10) 0.2894(7) 0.0777(3) 0.046(3) Uani 1 1 d . . . . .
H19A H 0.5819 0.2890 0.0492 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6620(11) 0.3338(7) 0.0996(3) 0.048(3) Uani 1 1 d . . . . .
H20A H 0.7191 0.3652 0.0857 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5189(8) 0.0347(5) 0.2831(2) 0.0240(16) Uani 1 1 d . . . . .
C22 C 0.4933(8) 0.0207(5) 0.2072(2) 0.0232(15) Uani 1 1 d . . . . .
C23 C 0.5414(8) 0.0455(5) 0.3266(3) 0.0282(17) Uani 1 1 d . . . . .
C24 C 0.5078(13) 0.1141(7) 0.3823(3) 0.051(3) Uani 1 1 d . . . . .
H24A H 0.4635 0.1519 0.3963 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5994(14) 0.0740(8) 0.4022(3) 0.057(3) Uani 1 1 d . . . . .
H25A H 0.6215 0.0850 0.4292 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6573(13) 0.0180(7) 0.3816(3) 0.050(3) Uani 1 1 d . . . . .
H26A H 0.7209 -0.0105 0.3945 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4818(8) 0.0144(5) 0.1622(2) 0.0261(17) Uani 1 1 d . . . . .
C28 C 0.3996(11) 0.0561(6) 0.1041(3) 0.042(2) Uani 1 1 d . . . . .
H28A H 0.3465 0.0893 0.0896 0.051 Uiso 1 1 calc R U . . .
C29 C 0.4644(11) 0.0043(6) 0.0832(3) 0.043(2) Uani 1 1 d . . . . .
H29A H 0.4593 0.0016 0.0548 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5382(10) -0.0443(6) 0.1049(3) 0.040(2) Uani 1 1 d . . . . .
H30A H 0.5840 -0.0816 0.0910 0.048 Uiso 1 1 calc R U . . .
C31 C 0.143(2) 0.5822(11) 0.0059(5) 0.098(4) Uani 1 1 d . U . . .
C32 C -0.3292(17) 0.6087(10) 0.3689(5) 0.078(3) Uani 1 1 d . U . . .
C33 C 0.3165(16) 0.4546(9) 0.1398(5) 0.069(3) Uani 1 1 d . U . . .
C34 C 0.1502(13) 0.0920(9) 0.0041(3) 0.061(4) Uani 1 1 d . . . . .
C35 C 0.2126(11) -0.0618(7) 0.1959(4) 0.055(3) Uani 1 1 d . U . . .
C36 C 0.1215(14) -0.0038(9) 0.1965(6) 0.079(5) Uani 1 1 d . U . . .
H36A H 0.0982 0.0072 0.2243 0.119 Uiso 1 1 calc R U . . .
H36B H 0.0464 -0.0193 0.1815 0.119 Uiso 1 1 calc R U . . .
H36C H 0.1572 0.0408 0.1841 0.119 Uiso 1 1 calc R U . . .
C37 C 0.8063(11) 0.1216(7) 0.2969(5) 0.056(3) Uani 1 1 d . U . . .
C38 C 0.8960(14) 0.0640(10) 0.2932(6) 0.079(5) Uani 1 1 d . U . . .
H38A H 0.8616 0.0182 0.3047 0.119 Uiso 1 1 calc R U . . .
H38B H 0.9732 0.0778 0.3076 0.119 Uiso 1 1 calc R U . . .
H38C H 0.9153 0.0562 0.2648 0.119 Uiso 1 1 calc R U . . .
C39 C 0.296(2) -0.1326(11) 0.0282(7) 0.095(6) Uani 1 1 d . U . . .
C40 C 0.298(2) -0.1253(12) -0.0151(6) 0.104(6) Uani 1 1 d . U . . .
H40A H 0.2829 -0.0734 -0.0225 0.156 Uiso 1 1 calc R U . . .
H40B H 0.2328 -0.1568 -0.0269 0.156 Uiso 1 1 calc R U . . .
H40C H 0.3811 -0.1407 -0.0251 0.156 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N14 2.351(8) 1_455 ?
Ag1 N19 2.414(7) 2 ?
Ag1 N5 2.456(8) . ?
Ag1 N24 2.475(8) 2 ?
Ag1 N1 2.601(7) . ?
Ag1 N12 2.605(7) 1_455 ?
Ag2 N22 2.388(8) 2 ?
Ag2 N11 2.414(7) 1_455 ?
Ag2 N7 2.445(8) . ?
Ag2 N16 2.499(8) 1_455 ?
Ag2 N2 2.505(7) . ?
Ag2 N20 2.609(7) 2 ?
Ag3 N6 2.413(8) . ?
Ag3 N21 2.415(8) . ?
Ag3 N4 2.469(7) . ?
Ag3 N17 2.484(7) . ?
Ag3 N13 2.530(8) . ?
Ag4 N8 2.416(8) . ?
Ag4 N23 2.425(8) . ?
Ag4 N15 2.484(8) . ?
Ag4 N10 2.512(7) . ?
Ag4 N3 2.518(7) . ?
Ag4 N18 2.557(7) . ?
S1 O2 1.371(10) . ?
S1 O1 1.385(9) . ?
S1 O3 1.606(16) . ?
S1 C31 1.71(2) . ?
S2 O6 1.395(12) . ?
S2 O4 1.405(10) . ?
S2 O5 1.481(11) . ?
S2 C32 1.784(18) . ?
S3 O9 1.423(10) . ?
S3 O8 1.430(10) . ?
S3 O7 1.457(10) . ?
S3 C33 1.798(16) . ?
S4 O11 1.411(8) . ?
S4 O10 1.417(8) . ?
S4 O12 1.421(10) . ?
S4 C34 1.805(14) . ?
F1 C31 1.259(19) . ?
F2 C31 1.58(3) . ?
F3 C31 1.28(2) . ?
F4 C32 1.33(2) . ?
F5 C32 1.269(19) . ?
F6 C32 1.33(2) . ?
F7 C33 1.321(18) . ?
F8 C33 1.311(19) . ?
F9 C33 1.282(18) . ?
F10 C34 1.321(18) . ?
F11 C34 1.332(15) . ?
F12 C34 1.338(16) . ?
N1 N2 1.320(9) . ?
N1 C1 1.352(10) . ?
N2 C2 1.336(10) . ?
N3 N4 1.333(9) . ?
N3 C2 1.333(11) . ?
N4 C1 1.330(11) . ?
N5 C3 1.326(11) . ?
N5 C4 1.334(12) . ?
N6 C3 1.309(11) . ?
N6 C6 1.346(12) . ?
N7 C8 1.319(12) . ?
N7 C7 1.336(11) . ?
N8 C7 1.336(11) . ?
N8 C10 1.359(12) . ?
N9 N10 1.302(9) . ?
N9 C11 1.345(11) . ?
N10 C12 1.350(10) . ?
N11 N12 1.318(9) . ?
N11 C12 1.332(10) . ?
N11 Ag2 2.414(7) 1_655 ?
N12 C11 1.324(11) . ?
N12 Ag1 2.605(7) 1_655 ?
N13 C14 1.323(12) . ?
N13 C13 1.332(11) . ?
N14 C13 1.332(11) . ?
N14 C16 1.348(12) . ?
N14 Ag1 2.351(8) 1_655 ?
N15 C17 1.329(11) . ?
N15 C18 1.343(11) . ?
N16 C17 1.324(11) . ?
N16 C20 1.330(12) . ?
N16 Ag2 2.499(8) 1_655 ?
N17 N18 1.322(9) . ?
N17 C21 1.352(10) . ?
N18 C22 1.320(11) . ?
N19 N20 1.318(9) . ?
N19 C22 1.332(11) . ?
N19 Ag1 2.414(7) 2_545 ?
N20 C21 1.340(11) . ?
N20 Ag2 2.609(7) 2_545 ?
N21 C23 1.326(11) . ?
N21 C24 1.335(12) . ?
N22 C23 1.309(11) . ?
N22 C26 1.344(12) . ?
N22 Ag2 2.388(8) 2_545 ?
N23 C27 1.325(11) . ?
N23 C28 1.355(11) . ?
N24 C27 1.337(12) . ?
N24 C30 1.347(11) . ?
N24 Ag1 2.475(8) 2_545 ?
N25 C35 1.155(17) . ?
N26 C37 1.145(17) . ?
N27 C39 1.16(3) . ?
C1 C3 1.491(11) . ?
C2 C7 1.481(10) . ?
C4 C5 1.398(15) . ?
C5 C6 1.343(16) . ?
C8 C9 1.364(15) . ?
C9 C10 1.367(16) . ?
C11 C13 1.478(11) . ?
C12 C17 1.476(11) . ?
C14 C15 1.354(16) . ?
C15 C16 1.380(16) . ?
C18 C19 1.355(14) . ?
C19 C20 1.383(14) . ?
C21 C23 1.481(11) . ?
C22 C27 1.508(11) . ?
C24 C25 1.378(17) . ?
C25 C26 1.368(16) . ?
C28 C29 1.352(15) . ?
C29 C30 1.377(14) . ?
C35 C36 1.42(2) . ?
C37 C38 1.413(19) . ?
C39 C40 1.45(3) . ?

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
N14 Ag1 N19 136.2(3) 1_455 2 ?
N14 Ag1 N5 100.8(3) 1_455 . ?
N19 Ag1 N5 121.5(3) 2 . ?
N14 Ag1 N24 107.5(3) 1_455 2 ?
N19 Ag1 N24 67.3(2) 2 2 ?
N5 Ag1 N24 87.1(3) . 2 ?
N14 Ag1 N1 134.8(3) 1_455 . ?
N19 Ag1 N1 78.7(2) 2 . ?
N5 Ag1 N1 64.6(2) . . ?
N24 Ag1 N1 113.7(2) 2 . ?
N14 Ag1 N12 65.9(2) 1_455 1_455 ?
N19 Ag1 N12 100.3(2) 2 1_455 ?
N5 Ag1 N12 117.2(3) . 1_455 ?
N24 Ag1 N12 155.3(3) 2 1_455 ?
N1 Ag1 N12 82.7(2) . 1_455 ?
N22 Ag2 N11 132.2(3) 2 1_455 ?
N22 Ag2 N7 96.4(3) 2 . ?
N11 Ag2 N7 129.4(3) 1_455 . ?
N22 Ag2 N16 102.6(3) 2 1_455 ?
N11 Ag2 N16 67.1(2) 1_455 1_455 ?
N7 Ag2 N16 92.6(3) . 1_455 ?
N22 Ag2 N2 128.1(3) 2 . ?
N11 Ag2 N2 87.7(2) 1_455 . ?
N7 Ag2 N2 66.8(2) . . ?
N16 Ag2 N2 125.8(3) 1_455 . ?
N22 Ag2 N20 65.1(2) 2 2 ?
N11 Ag2 N20 99.9(2) 1_455 2 ?
N7 Ag2 N20 115.2(2) . 2 ?
N16 Ag2 N20 150.0(3) 1_455 2 ?
N2 Ag2 N20 78.3(2) . 2 ?
N6 Ag3 N21 112.5(3) . . ?
N6 Ag3 N4 67.0(2) . . ?
N21 Ag3 N4 163.7(3) . . ?
N6 Ag3 N17 143.5(3) . . ?
N21 Ag3 N17 67.2(2) . . ?
N4 Ag3 N17 103.0(2) . . ?
N6 Ag3 N13 92.0(3) . . ?
N21 Ag3 N13 86.0(3) . . ?
N4 Ag3 N13 110.3(3) . . ?
N17 Ag3 N13 123.6(2) . . ?
N8 Ag4 N23 108.5(3) . . ?
N8 Ag4 N15 92.4(3) . . ?
N23 Ag4 N15 89.3(3) . . ?
N8 Ag4 N10 122.5(3) . . ?
N23 Ag4 N10 122.8(3) . . ?
N15 Ag4 N10 66.0(2) . . ?
N8 Ag4 N3 66.0(2) . . ?
N23 Ag4 N3 142.3(3) . . ?
N15 Ag4 N3 127.2(3) . . ?
N10 Ag4 N3 85.3(2) . . ?
N8 Ag4 N18 150.6(3) . . ?
N23 Ag4 N18 65.3(2) . . ?
N15 Ag4 N18 115.5(3) . . ?
N10 Ag4 N18 79.8(2) . . ?
N3 Ag4 N18 100.5(2) . . ?
O2 S1 O1 122.5(7) . . ?
O2 S1 O3 110.4(8) . . ?
O1 S1 O3 110.5(7) . . ?
O2 S1 C31 111.0(8) . . ?
O1 S1 C31 105.7(8) . . ?
O3 S1 C31 92.3(12) . . ?
O6 S2 O4 118.6(8) . . ?
O6 S2 O5 112.9(7) . . ?
O4 S2 O5 112.5(7) . . ?
O6 S2 C32 103.5(9) . . ?
O4 S2 C32 105.8(7) . . ?
O5 S2 C32 101.2(8) . . ?
O9 S3 O8 120.1(7) . . ?
O9 S3 O7 112.4(7) . . ?
O8 S3 O7 111.9(6) . . ?
O9 S3 C33 104.5(7) . . ?
O8 S3 C33 101.8(7) . . ?
O7 S3 C33 103.8(7) . . ?
O11 S4 O10 116.9(6) . . ?
O11 S4 O12 112.5(6) . . ?
O10 S4 O12 115.2(6) . . ?
O11 S4 C34 103.5(6) . . ?
O10 S4 C34 103.0(6) . . ?
O12 S4 C34 103.5(7) . . ?
N2 N1 C1 116.2(7) . . ?
N2 N1 Ag1 127.3(5) . . ?
C1 N1 Ag1 115.8(5) . . ?
N1 N2 C2 118.9(7) . . ?
N1 N2 Ag2 123.3(5) . . ?
C2 N2 Ag2 117.9(5) . . ?
N4 N3 C2 117.3(7) . . ?
N4 N3 Ag4 125.9(5) . . ?
C2 N3 Ag4 116.7(5) . . ?
C1 N4 N3 117.6(7) . . ?
C1 N4 Ag3 115.5(5) . . ?
N3 N4 Ag3 125.2(5) . . ?
C3 N5 C4 117.0(8) . . ?
C3 N5 Ag1 121.8(6) . . ?
C4 N5 Ag1 119.6(7) . . ?
C3 N6 C6 117.0(8) . . ?
C3 N6 Ag3 118.4(6) . . ?
C6 N6 Ag3 123.2(7) . . ?
C8 N7 C7 116.3(8) . . ?
C8 N7 Ag2 124.0(6) . . ?
C7 N7 Ag2 119.6(6) . . ?
C7 N8 C10 114.8(8) . . ?
C7 N8 Ag4 120.7(5) . . ?
C10 N8 Ag4 122.2(6) . . ?
N10 N9 C11 118.3(7) . . ?
N9 N10 C12 118.0(7) . . ?
N9 N10 Ag4 124.0(5) . . ?
C12 N10 Ag4 118.0(5) . . ?
N12 N11 C12 118.6(7) . . ?
N12 N11 Ag2 122.8(5) . 1_655 ?
C12 N11 Ag2 118.6(5) . 1_655 ?
N11 N12 C11 117.8(7) . . ?
N11 N12 Ag1 128.6(5) . 1_655 ?
C11 N12 Ag1 111.7(5) . 1_655 ?
C14 N13 C13 116.5(8) . . ?
C14 N13 Ag3 121.0(7) . . ?
C13 N13 Ag3 119.4(6) . . ?
C13 N14 C16 115.8(8) . . ?
C13 N14 Ag1 121.0(6) . 1_655 ?
C16 N14 Ag1 121.7(7) . 1_655 ?
C17 N15 C18 116.2(8) . . ?
C17 N15 Ag4 120.5(6) . . ?
C18 N15 Ag4 123.3(6) . . ?
C17 N16 C20 116.3(8) . . ?
C17 N16 Ag2 116.2(6) . 1_655 ?
C20 N16 Ag2 125.5(7) . 1_655 ?
N18 N17 C21 117.0(7) . . ?
N18 N17 Ag3 126.3(5) . . ?
C21 N17 Ag3 116.6(5) . . ?
C22 N18 N17 117.9(7) . . ?
C22 N18 Ag4 116.9(5) . . ?
N17 N18 Ag4 123.4(5) . . ?
N20 N19 C22 117.4(7) . . ?
N20 N19 Ag1 122.3(5) . 2_545 ?
C22 N19 Ag1 120.3(5) . 2_545 ?
N19 N20 C21 117.8(7) . . ?
N19 N20 Ag2 129.0(5) . 2_545 ?
C21 N20 Ag2 112.3(5) . 2_545 ?
C23 N21 C24 116.3(9) . . ?
C23 N21 Ag3 121.0(6) . . ?
C24 N21 Ag3 122.6(7) . . ?
C23 N22 C26 116.7(8) . . ?
C23 N22 Ag2 119.7(6) . 2_545 ?
C26 N22 Ag2 119.9(7) . 2_545 ?
C27 N23 C28 114.3(8) . . ?
C27 N23 Ag4 121.5(5) . . ?
C28 N23 Ag4 121.8(7) . . ?
C27 N24 C30 115.0(8) . . ?
C27 N24 Ag1 118.9(5) . 2_545 ?
C30 N24 Ag1 126.0(6) . 2_545 ?
N4 C1 N1 125.3(7) . . ?
N4 C1 C3 117.3(7) . . ?
N1 C1 C3 117.4(7) . . ?
N3 C2 N2 124.6(7) . . ?
N3 C2 C7 118.0(7) . . ?
N2 C2 C7 117.4(7) . . ?
N6 C3 N5 126.5(8) . . ?
N6 C3 C1 117.0(7) . . ?
N5 C3 C1 116.5(7) . . ?
N5 C4 C5 119.6(10) . . ?
C6 C5 C4 119.1(9) . . ?
C5 C6 N6 120.8(9) . . ?
N8 C7 N7 126.4(8) . . ?
N8 C7 C2 115.7(8) . . ?
N7 C7 C2 117.9(8) . . ?
N7 C8 C9 122.9(10) . . ?
C8 C9 C10 117.0(9) . . ?
N8 C10 C9 122.5(9) . . ?
N12 C11 N9 123.8(7) . . ?
N12 C11 C13 118.1(7) . . ?
N9 C11 C13 118.1(7) . . ?
N11 C12 N10 122.9(7) . . ?
N11 C12 C17 118.7(7) . . ?
N10 C12 C17 118.3(7) . . ?
N14 C13 N13 126.4(8) . . ?
N14 C13 C11 116.9(8) . . ?
N13 C13 C11 116.6(7) . . ?
N13 C14 C15 122.1(10) . . ?
C14 C15 C16 118.2(10) . . ?
N14 C16 C15 120.9(10) . . ?
N16 C17 N15 126.1(8) . . ?
N16 C17 C12 116.8(7) . . ?
N15 C17 C12 117.0(7) . . ?
N15 C18 C19 122.1(9) . . ?
C18 C19 C20 117.1(9) . . ?
N16 C20 C19 122.0(10) . . ?
N20 C21 N17 124.2(7) . . ?
N20 C21 C23 117.6(7) . . ?
N17 C21 C23 118.2(7) . . ?
N18 C22 N19 125.5(7) . . ?
N18 C22 C27 116.9(7) . . ?
N19 C22 C27 117.5(7) . . ?
N22 C23 N21 126.6(8) . . ?
N22 C23 C21 116.7(8) . . ?
N21 C23 C21 116.5(8) . . ?
N21 C24 C25 121.5(10) . . ?
C26 C25 C24 117.5(10) . . ?
N22 C26 C25 121.3(10) . . ?
N23 C27 N24 128.0(8) . . ?
N23 C27 C22 116.1(8) . . ?
N24 C27 C22 115.9(7) . . ?
C29 C28 N23 123.3(9) . . ?
C28 C29 C30 117.2(9) . . ?
N24 C30 C29 122.0(9) . . ?
F1 C31 F3 113.6(18) . . ?
F1 C31 F2 101.3(17) . . ?
F3 C31 F2 102.8(18) . . ?
F1 C31 S1 118.7(15) . . ?
F3 C31 S1 117.5(14) . . ?
F2 C31 S1 98.2(14) . . ?
F5 C32 F6 110.2(17) . . ?
F5 C32 F4 104.5(15) . . ?
F6 C32 F4 102.5(15) . . ?
F5 C32 S2 115.7(13) . . ?
F6 C32 S2 111.3(13) . . ?
F4 C32 S2 111.6(14) . . ?
F9 C33 F8 106.9(15) . . ?
F9 C33 F7 104.8(15) . . ?
F8 C33 F7 107.0(14) . . ?
F9 C33 S3 113.2(11) . . ?
F8 C33 S3 112.2(12) . . ?
F7 C33 S3 112.2(11) . . ?
F10 C34 F11 109.7(13) . . ?
F10 C34 F12 107.8(10) . . ?
F11 C34 F12 107.3(13) . . ?
F10 C34 S4 111.1(11) . . ?
F11 C34 S4 110.2(9) . . ?
F12 C34 S4 110.7(10) . . ?
N25 C35 C36 177.1(17) . . ?
N26 C37 C38 176.5(18) . . ?
N27 C39 C40 178(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
C1 N1 N2 C2 0.0(11) . . . . ?
Ag1 N1 N2 C2 169.6(6) . . . . ?
C1 N1 N2 Ag2 -178.7(5) . . . . ?
Ag1 N1 N2 Ag2 -9.0(9) . . . . ?
C2 N3 N4 C1 0.4(11) . . . . ?
Ag4 N3 N4 C1 177.2(6) . . . . ?
C2 N3 N4 Ag3 -164.0(6) . . . . ?
Ag4 N3 N4 Ag3 12.8(10) . . . . ?
C11 N9 N10 C12 -2.1(11) . . . . ?
C11 N9 N10 Ag4 178.7(6) . . . . ?
C12 N11 N12 C11 1.4(12) . . . . ?
Ag2 N11 N12 C11 -178.2(6) 1_655 . . . ?
C12 N11 N12 Ag1 164.5(6) . . . 1_655 ?
Ag2 N11 N12 Ag1 -15.1(10) 1_655 . . 1_655 ?
C21 N17 N18 C22 -1.1(11) . . . . ?
Ag3 N17 N18 C22 -176.9(6) . . . . ?
C21 N17 N18 Ag4 -165.6(6) . . . . ?
Ag3 N17 N18 Ag4 18.6(9) . . . . ?
C22 N19 N20 C21 -1.0(11) . . . . ?
Ag1 N19 N20 C21 177.3(6) 2_545 . . . ?
C22 N19 N20 Ag2 166.6(6) . . . 2_545 ?
Ag1 N19 N20 Ag2 -15.0(9) 2_545 . . 2_545 ?
N3 N4 C1 N1 -3.2(13) . . . . ?
Ag3 N4 C1 N1 162.7(6) . . . . ?
N3 N4 C1 C3 177.1(7) . . . . ?
Ag3 N4 C1 C3 -17.0(9) . . . . ?
N2 N1 C1 N4 3.0(12) . . . . ?
Ag1 N1 C1 N4 -167.9(7) . . . . ?
N2 N1 C1 C3 -177.3(7) . . . . ?
Ag1 N1 C1 C3 11.8(9) . . . . ?
N4 N3 C2 N2 2.5(12) . . . . ?
Ag4 N3 C2 N2 -174.6(6) . . . . ?
N4 N3 C2 C7 -176.8(7) . . . . ?
Ag4 N3 C2 C7 6.1(10) . . . . ?
N1 N2 C2 N3 -2.7(12) . . . . ?
Ag2 N2 C2 N3 176.0(6) . . . . ?
N1 N2 C2 C7 176.6(7) . . . . ?
Ag2 N2 C2 C7 -4.7(10) . . . . ?
C6 N6 C3 N5 0.7(15) . . . . ?
Ag3 N6 C3 N5 -166.1(7) . . . . ?
C6 N6 C3 C1 -176.3(9) . . . . ?
Ag3 N6 C3 C1 17.0(10) . . . . ?
C4 N5 C3 N6 -1.3(15) . . . . ?
Ag1 N5 C3 N6 163.9(7) . . . . ?
C4 N5 C3 C1 175.6(9) . . . . ?
Ag1 N5 C3 C1 -19.1(10) . . . . ?
N4 C1 C3 N6 0.6(12) . . . . ?
N1 C1 C3 N6 -179.1(8) . . . . ?
N4 C1 C3 N5 -176.7(8) . . . . ?
N1 C1 C3 N5 3.6(11) . . . . ?
C3 N5 C4 C5 1.6(16) . . . . ?
Ag1 N5 C4 C5 -164.0(9) . . . . ?
N5 C4 C5 C6 -1.4(19) . . . . ?
C4 C5 C6 N6 0.7(19) . . . . ?
C3 N6 C6 C5 -0.3(16) . . . . ?
Ag3 N6 C6 C5 165.7(9) . . . . ?
C10 N8 C7 N7 -0.9(15) . . . . ?
Ag4 N8 C7 N7 162.0(8) . . . . ?
C10 N8 C7 C2 178.7(9) . . . . ?
Ag4 N8 C7 C2 -18.3(11) . . . . ?
C8 N7 C7 N8 -2.5(15) . . . . ?
Ag2 N7 C7 N8 172.6(8) . . . . ?
C8 N7 C7 C2 177.8(9) . . . . ?
Ag2 N7 C7 C2 -7.0(11) . . . . ?
N3 C2 C7 N8 7.4(12) . . . . ?
N2 C2 C7 N8 -171.9(8) . . . . ?
N3 C2 C7 N7 -172.9(8) . . . . ?
N2 C2 C7 N7 7.8(12) . . . . ?
C7 N7 C8 C9 4.9(18) . . . . ?
Ag2 N7 C8 C9 -170.0(10) . . . . ?
N7 C8 C9 C10 -4(2) . . . . ?
C7 N8 C10 C9 2.2(17) . . . . ?
Ag4 N8 C10 C9 -160.4(10) . . . . ?
C8 C9 C10 N8 -0.1(19) . . . . ?
N11 N12 C11 N9 4.4(13) . . . . ?
Ag1 N12 C11 N9 -161.4(7) 1_655 . . . ?
N11 N12 C11 C13 -174.5(8) . . . . ?
Ag1 N12 C11 C13 19.7(9) 1_655 . . . ?
N10 N9 C11 N12 -4.0(12) . . . . ?
N10 N9 C11 C13 174.9(7) . . . . ?
N12 N11 C12 N10 -7.7(12) . . . . ?
Ag2 N11 C12 N10 171.9(6) 1_655 . . . ?
N12 N11 C12 C17 175.2(8) . . . . ?
Ag2 N11 C12 C17 -5.2(10) 1_655 . . . ?
N9 N10 C12 N11 8.1(12) . . . . ?
Ag4 N10 C12 N11 -172.8(6) . . . . ?
N9 N10 C12 C17 -174.8(7) . . . . ?
Ag4 N10 C12 C17 4.3(10) . . . . ?
C16 N14 C13 N13 -1.4(15) . . . . ?
Ag1 N14 C13 N13 165.1(7) 1_655 . . . ?
C16 N14 C13 C11 174.5(9) . . . . ?
Ag1 N14 C13 C11 -19.0(11) 1_655 . . . ?
C14 N13 C13 N14 2.0(15) . . . . ?
Ag3 N13 C13 N14 -158.0(8) . . . . ?
C14 N13 C13 C11 -173.9(9) . . . . ?
Ag3 N13 C13 C11 26.1(10) . . . . ?
N12 C11 C13 N14 -2.9(12) . . . . ?
N9 C11 C13 N14 178.1(8) . . . . ?
N12 C11 C13 N13 173.3(8) . . . . ?
N9 C11 C13 N13 -5.6(12) . . . . ?
C13 N13 C14 C15 -0.2(17) . . . . ?
Ag3 N13 C14 C15 159.4(10) . . . . ?
N13 C14 C15 C16 -2(2) . . . . ?
C13 N14 C16 C15 -1.0(17) . . . . ?
Ag1 N14 C16 C15 -167.4(10) 1_655 . . . ?
C14 C15 C16 N14 3(2) . . . . ?
C20 N16 C17 N15 -0.4(16) . . . . ?
Ag2 N16 C17 N15 -165.2(7) 1_655 . . . ?
C20 N16 C17 C12 -177.9(9) . . . . ?
Ag2 N16 C17 C12 17.2(10) 1_655 . . . ?
C18 N15 C17 N16 2.3(15) . . . . ?
Ag4 N15 C17 N16 -176.6(7) . . . . ?
C18 N15 C17 C12 179.9(9) . . . . ?
Ag4 N15 C17 C12 1.0(11) . . . . ?
N11 C12 C17 N16 -8.6(12) . . . . ?
N10 C12 C17 N16 174.2(8) . . . . ?
N11 C12 C17 N15 173.6(8) . . . . ?
N10 C12 C17 N15 -3.6(12) . . . . ?
C17 N15 C18 C19 -2.4(17) . . . . ?
Ag4 N15 C18 C19 176.4(9) . . . . ?
N15 C18 C19 C20 0.7(19) . . . . ?
C17 N16 C20 C19 -1.6(18) . . . . ?
Ag2 N16 C20 C19 161.6(10) 1_655 . . . ?
C18 C19 C20 N16 1(2) . . . . ?
N19 N20 C21 N17 3.9(12) . . . . ?
Ag2 N20 C21 N17 -165.7(7) 2_545 . . . ?
N19 N20 C21 C23 -175.2(7) . . . . ?
Ag2 N20 C21 C23 15.1(9) 2_545 . . . ?
N18 N17 C21 N20 -2.8(12) . . . . ?
Ag3 N17 C21 N20 173.4(6) . . . . ?
N18 N17 C21 C23 176.3(7) . . . . ?
Ag3 N17 C21 C23 -7.5(10) . . . . ?
N17 N18 C22 N19 4.1(13) . . . . ?
Ag4 N18 C22 N19 169.7(6) . . . . ?
N17 N18 C22 C27 -177.2(7) . . . . ?
Ag4 N18 C22 C27 -11.7(9) . . . . ?
N20 N19 C22 N18 -3.0(12) . . . . ?
Ag1 N19 C22 N18 178.6(6) 2_545 . . . ?
N20 N19 C22 C27 178.4(7) . . . . ?
Ag1 N19 C22 C27 0.0(10) 2_545 . . . ?
C26 N22 C23 N21 -3.1(16) . . . . ?
Ag2 N22 C23 N21 155.3(8) 2_545 . . . ?
C26 N22 C23 C21 172.3(10) . . . . ?
Ag2 N22 C23 C21 -29.4(11) 2_545 . . . ?
C24 N21 C23 N22 0.3(16) . . . . ?
Ag3 N21 C23 N22 177.4(8) . . . . ?
C24 N21 C23 C21 -175.0(10) . . . . ?
Ag3 N21 C23 C21 2.1(11) . . . . ?
N20 C21 C23 N22 7.2(12) . . . . ?
N17 C21 C23 N22 -172.0(8) . . . . ?
N20 C21 C23 N21 -177.0(8) . . . . ?
N17 C21 C23 N21 3.8(12) . . . . ?
C23 N21 C24 C25 2.7(18) . . . . ?
Ag3 N21 C24 C25 -174.4(10) . . . . ?
N21 C24 C25 C26 -3(2) . . . . ?
C23 N22 C26 C25 2.9(18) . . . . ?
Ag2 N22 C26 C25 -155.4(11) 2_545 . . . ?
C24 C25 C26 N22 0(2) . . . . ?
C28 N23 C27 N24 -1.7(15) . . . . ?
Ag4 N23 C27 N24 -164.6(7) . . . . ?
C28 N23 C27 C22 179.4(8) . . . . ?
Ag4 N23 C27 C22 16.5(11) . . . . ?
C30 N24 C27 N23 2.6(15) . . . . ?
Ag1 N24 C27 N23 -175.2(7) 2_545 . . . ?
C30 N24 C27 C22 -178.6(8) . . . . ?
Ag1 N24 C27 C22 3.7(10) 2_545 . . . ?
N18 C22 C27 N23 -2.2(12) . . . . ?
N19 C22 C27 N23 176.5(8) . . . . ?
N18 C22 C27 N24 178.8(8) . . . . ?
N19 C22 C27 N24 -2.5(11) . . . . ?
C27 N23 C28 C29 -0.5(16) . . . . ?
Ag4 N23 C28 C29 162.3(9) . . . . ?
N23 C28 C29 C30 1.6(18) . . . . ?
C27 N24 C30 C29 -1.2(16) . . . . ?
Ag1 N24 C30 C29 176.3(8) 2_545 . . . ?
C28 C29 C30 N24 -0.7(18) . . . . ?
O2 S1 C31 F1 175.4(18) . . . . ?
O1 S1 C31 F1 40(2) . . . . ?
O3 S1 C31 F1 -72(2) . . . . ?
O2 S1 C31 F3 -41(2) . . . . ?
O1 S1 C31 F3 -176.4(18) . . . . ?
O3 S1 C31 F3 72(2) . . . . ?
O2 S1 C31 F2 67.7(12) . . . . ?
O1 S1 C31 F2 -67.3(11) . . . . ?
O3 S1 C31 F2 -179.4(10) . . . . ?
O6 S2 C32 F5 -54.8(17) . . . . ?
O4 S2 C32 F5 179.8(15) . . . . ?
O5 S2 C32 F5 62.3(17) . . . . ?
O6 S2 C32 F6 178.4(13) . . . . ?
O4 S2 C32 F6 53.0(15) . . . . ?
O5 S2 C32 F6 -64.5(13) . . . . ?
O6 S2 C32 F4 64.5(14) . . . . ?
O4 S2 C32 F4 -60.9(15) . . . . ?
O5 S2 C32 F4 -178.4(12) . . . . ?
O9 S3 C33 F9 -179.6(13) . . . . ?
O8 S3 C33 F9 54.7(14) . . . . ?
O7 S3 C33 F9 -61.6(14) . . . . ?
O9 S3 C33 F8 -58.5(14) . . . . ?
O8 S3 C33 F8 175.8(12) . . . . ?
O7 S3 C33 F8 59.4(13) . . . . ?
O9 S3 C33 F7 62.1(14) . . . . ?
O8 S3 C33 F7 -63.6(13) . . . . ?
O7 S3 C33 F7 -180.0(12) . . . . ?
O11 S4 C34 F10 63.2(10) . . . . ?
O10 S4 C34 F10 -59.0(10) . . . . ?
O12 S4 C34 F10 -179.4(8) . . . . ?
O11 S4 C34 F11 -58.6(13) . . . . ?
O10 S4 C34 F11 179.2(11) . . . . ?
O12 S4 C34 F11 58.9(13) . . . . ?
O11 S4 C34 F12 -177.2(10) . . . . ?
O10 S4 C34 F12 60.7(11) . . . . ?
O12 S4 C34 F12 -59.7(11) . . . . ?

_refine_diff_density_max         4.989
_refine_diff_density_min         -2.994
_refine_diff_density_rms         0.248

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_mm416
_database_code_depnum_ccdc_archive 'CCDC 1028561'
_audit_update_record             
;
2014-10-09 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Ag2 F12 N18 P2'
_chemical_formula_weight         1064.24

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.6565(7)
_cell_length_b                   16.8754(11)
_cell_length_c                   19.1418(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3442.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9838
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.34

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.348
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6025
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'

_exptl_special_details           
; 
 Data collection is performed with three batch runs at phi = 0.00 deg 
 (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg 
 (650 frames). 
 Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36160
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.609
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             3821
_reflns_number_gt                3179
_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_data_collection       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'

_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)+(0.0725P)²+48.8454P] 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         3821
_refine_ls_number_parameters     320
_refine_ls_number_restraints     376
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1667
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_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 0.57169(5) 0.12414(3) 0.34761(3) 0.02606(17) Uani 1 1 d . . . . .
P1 P 0.4533(3) 0.2500 0.64225(19) 0.0412(7) Uani 1 2 d DS TU P . .
P2 P 1.0591(2) 0.2500 0.40378(15) 0.0324(6) Uani 1 2 d DS TU P . .
F1 F 0.5769(9) 0.2664(7) 0.6868(6) 0.080(4) Uani 0.5 1 d D U P A -1
F2 F 0.4073(14) 0.1912(8) 0.7009(7) 0.085(4) Uani 0.5 1 d D U P A -1
F3 F 0.3323(8) 0.2334(7) 0.5972(6) 0.079(4) Uani 0.5 1 d D U P A -1
F4 F 0.5046(13) 0.3095(8) 0.5839(6) 0.061(4) Uani 0.5 1 d D U P A -1
F5 F 0.3838(13) 0.3217(8) 0.6788(7) 0.078(4) Uani 0.5 1 d D U P A -1
F6 F 0.5241(13) 0.1786(8) 0.6038(7) 0.059(4) Uani 0.5 1 d D U P A -1
F7 F 0.9241(9) 0.2815(7) 0.3933(7) 0.094(4) Uani 0.5 1 d D U P B -1
F8 F 1.0733(13) 0.2954(7) 0.4722(5) 0.100(4) Uani 0.5 1 d D U P B -1
F9 F 1.1930(9) 0.2130(7) 0.4107(8) 0.103(4) Uani 0.5 1 d D U P B -1
F10 F 1.0430(14) 0.2013(7) 0.3338(6) 0.096(4) Uani 0.5 1 d D U P B -1
F11 F 1.0023(10) 0.1774(6) 0.4459(5) 0.060(3) Uani 0.5 1 d D U P B -1
F12 F 1.1179(11) 0.3198(6) 0.3621(6) 0.066(3) Uani 0.5 1 d D U P B -1
N1 N 0.6582(5) 0.2106(3) 0.4418(3) 0.0271(12) Uani 1 1 d . . . . .
N2 N 0.7824(6) 0.2113(3) 0.5452(3) 0.0306(13) Uani 1 1 d . . . . .
N3 N 0.6500(6) 0.0490(4) 0.4482(4) 0.0361(14) Uani 1 1 d . . . . .
N4 N 0.8082(7) 0.0529(4) 0.5358(4) 0.0394(15) Uani 1 1 d . . . . .
N5 N 0.4029(5) 0.2112(3) 0.2977(3) 0.0247(11) Uani 1 1 d . . . . .
N6 N 0.2301(5) 0.2109(3) 0.2206(3) 0.0240(11) Uani 1 1 d . . . . .
N7 N 0.3814(5) 0.0510(4) 0.3122(3) 0.0292(13) Uani 1 1 d . . . . .
N8 N 0.2002(5) 0.0537(3) 0.2400(3) 0.0295(13) Uani 1 1 d . . . . .
N9 N 1.0656(8) -0.0023(6) 0.6398(5) 0.059(2) Uani 1 1 d . U . . .
C1 C 0.7231(6) 0.1738(4) 0.4919(4) 0.0259(13) Uani 1 1 d . . . . .
C2 C 0.7277(7) 0.0860(4) 0.4916(4) 0.0281(14) Uani 1 1 d . . . . .
C3 C 0.6511(8) -0.0299(5) 0.4524(5) 0.045(2) Uani 1 1 d . . . . .
H3A H 0.5958 -0.0591 0.4233 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7277(9) -0.0704(5) 0.4965(5) 0.045(2) Uani 1 1 d . . . . .
H4A H 0.7258 -0.1266 0.4991 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8090(9) -0.0260(5) 0.5375(5) 0.047(2) Uani 1 1 d . . . . .
H5A H 0.8664 -0.0524 0.5675 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3117(5) 0.1749(4) 0.2635(3) 0.0222(13) Uani 1 1 d . . . . .
C7 C 0.2977(6) 0.0873(4) 0.2715(4) 0.0231(13) Uani 1 1 d . . . . .
C8 C 0.3636(7) -0.0262(5) 0.3219(4) 0.0357(17) Uani 1 1 d . . . . .
H8A H 0.4206 -0.0544 0.3509 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2663(7) -0.0669(4) 0.2916(4) 0.0355(17) Uani 1 1 d . . . . .
H9A H 0.2551 -0.1221 0.2988 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1863(7) -0.0240(4) 0.2507(5) 0.0355(16) Uani 1 1 d . . . . .
H10A H 0.1181 -0.0505 0.2289 0.043 Uiso 1 1 calc R U . . .
C11 C 1.0597(9) 0.0613(7) 0.6382(6) 0.055(2) Uani 1 1 d . U . . .
C12 C 1.0458(10) 0.1474(7) 0.6340(7) 0.064(3) Uani 1 1 d . U . . .
H12A H 0.9842 0.1607 0.5978 0.096 Uiso 1 1 calc R U . . .
H12B H 1.1269 0.1714 0.6221 0.096 Uiso 1 1 calc R U . . .
H12C H 1.0172 0.1679 0.6791 0.096 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N3 2.452(7) . ?
Ag1 N7 2.469(6) . ?
Ag1 N8 2.470(6) 6_656 ?
Ag1 N1 2.496(6) . ?
Ag1 N5 2.511(5) . ?
Ag1 N6 2.588(5) 6_656 ?
P1 F3 1.576(9) . ?
P1 F2 1.576(10) . ?
P1 F5 1.581(11) . ?
P1 F1 1.592(9) . ?
P1 F4 1.598(9) . ?
P1 F6 1.601(9) . ?
P2 F8 1.525(10) . ?
P2 F7 1.547(9) . ?
P2 F12 1.555(8) . ?
P2 F9 1.563(10) . ?
P2 F10 1.580(10) . ?
P2 F11 1.587(8) . ?
N1 N1 1.331(11) 7_565 ?
N1 C1 1.335(9) . ?
N2 N2 1.306(12) 7_565 ?
N2 C1 1.356(9) . ?
N3 C2 1.329(10) . ?
N3 C3 1.334(10) . ?
N4 C2 1.328(10) . ?
N4 C5 1.332(10) . ?
N5 N5 1.311(11) 7_565 ?
N5 C6 1.321(8) . ?
N6 N6 1.321(10) 7_565 ?
N6 C6 1.342(8) . ?
N6 Ag1 2.588(5) 6_556 ?
N7 C8 1.329(9) . ?
N7 C7 1.334(9) . ?
N8 C7 1.328(9) . ?
N8 C10 1.336(9) . ?
N8 Ag1 2.470(6) 6_556 ?
N9 C11 1.075(14) . ?
C1 C2 1.483(9) . ?
C3 C4 1.358(12) . ?
C4 C5 1.389(13) . ?
C6 C7 1.494(9) . ?
C8 C9 1.372(11) . ?
C9 C10 1.365(11) . ?
C11 C12 1.463(16) . ?

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
N3 Ag1 N7 103.7(2) . . ?
N3 Ag1 N8 95.5(2) . 6_656 ?
N7 Ag1 N8 91.65(19) . 6_656 ?
N3 Ag1 N1 67.0(2) . . ?
N7 Ag1 N1 142.5(2) . . ?
N8 Ag1 N1 124.53(19) 6_656 . ?
N3 Ag1 N5 147.7(2) . . ?
N7 Ag1 N5 66.41(18) . . ?
N8 Ag1 N5 114.8(2) 6_656 . ?
N1 Ag1 N5 101.41(19) . . ?
N3 Ag1 N6 117.8(2) . 6_656 ?
N7 Ag1 N6 132.87(19) . 6_656 ?
N8 Ag1 N6 64.39(18) 6_656 6_656 ?
N1 Ag1 N6 78.06(18) . 6_656 ?
N5 Ag1 N6 86.82(17) . 6_656 ?
F3 P1 F2 91.3(6) . . ?
F3 P1 F5 89.7(6) . . ?
F2 P1 F5 91.2(5) . . ?
F3 P1 F1 179.1(6) . . ?
F2 P1 F1 89.2(6) . . ?
F5 P1 F1 91.0(6) . . ?
F3 P1 F4 90.5(6) . . ?
F2 P1 F4 178.1(7) . . ?
F5 P1 F4 89.3(6) . . ?
F1 P1 F4 88.9(5) . . ?
F3 P1 F6 90.0(6) . . ?
F2 P1 F6 90.0(6) . . ?
F5 P1 F6 178.8(7) . . ?
F1 P1 F6 89.3(5) . . ?
F4 P1 F6 89.5(5) . . ?
F8 P2 F7 91.7(6) . . ?
F8 P2 F12 91.2(5) . . ?
F7 P2 F12 92.7(5) . . ?
F8 P2 F9 92.2(7) . . ?
F7 P2 F9 175.8(7) . . ?
F12 P2 F9 88.8(5) . . ?
F8 P2 F10 178.7(6) . . ?
F7 P2 F10 88.2(6) . . ?
F12 P2 F10 90.2(5) . . ?
F9 P2 F10 87.9(6) . . ?
F8 P2 F11 89.4(5) . . ?
F7 P2 F11 88.7(5) . . ?
F12 P2 F11 178.5(6) . . ?
F9 P2 F11 89.8(5) . . ?
F10 P2 F11 89.3(5) . . ?
N1 N1 C1 117.7(4) 7_565 . ?
N1 N1 Ag1 125.76(13) 7_565 . ?
C1 N1 Ag1 116.0(4) . . ?
N2 N2 C1 117.8(4) 7_565 . ?
C2 N3 C3 115.2(7) . . ?
C2 N3 Ag1 117.4(5) . . ?
C3 N3 Ag1 124.5(6) . . ?
C2 N4 C5 116.1(7) . . ?
N5 N5 C6 117.6(4) 7_565 . ?
N5 N5 Ag1 125.79(13) 7_565 . ?
C6 N5 Ag1 116.4(4) . . ?
N6 N6 C6 116.9(4) 7_565 . ?
N6 N6 Ag1 124.44(12) 7_565 6_556 ?
C6 N6 Ag1 118.4(4) . 6_556 ?
C8 N7 C7 115.9(6) . . ?
C8 N7 Ag1 124.7(5) . . ?
C7 N7 Ag1 118.7(4) . . ?
C7 N8 C10 115.8(6) . . ?
C7 N8 Ag1 122.5(4) . 6_556 ?
C10 N8 Ag1 121.0(5) . 6_556 ?
N1 C1 N2 124.4(6) . . ?
N1 C1 C2 118.6(6) . . ?
N2 C1 C2 117.0(6) . . ?
N4 C2 N3 127.1(7) . . ?
N4 C2 C1 116.0(6) . . ?
N3 C2 C1 116.9(6) . . ?
N3 C3 C4 123.0(8) . . ?
C3 C4 C5 117.0(8) . . ?
N4 C5 C4 121.4(8) . . ?
N5 C6 N6 124.8(6) . . ?
N5 C6 C7 118.8(6) . . ?
N6 C6 C7 116.4(6) . . ?
N8 C7 N7 126.3(6) . . ?
N8 C7 C6 117.0(6) . . ?
N7 C7 C6 116.6(6) . . ?
N7 C8 C9 122.6(7) . . ?
C10 C9 C8 116.7(7) . . ?
N8 C10 C9 122.6(7) . . ?
N9 C11 C12 177.1(12) . . ?

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
N1 N1 C1 N2 4.3(8) 7_565 . . . ?
Ag1 N1 C1 N2 176.4(5) . . . . ?
N1 N1 C1 C2 -178.0(4) 7_565 . . . ?
Ag1 N1 C1 C2 -5.9(8) . . . . ?
N2 N2 C1 N1 -4.3(8) 7_565 . . . ?
N2 N2 C1 C2 178.0(4) 7_565 . . . ?
C5 N4 C2 N3 -1.3(13) . . . . ?
C5 N4 C2 C1 177.5(8) . . . . ?
C3 N3 C2 N4 2.8(12) . . . . ?
Ag1 N3 C2 N4 -158.8(6) . . . . ?
C3 N3 C2 C1 -176.0(7) . . . . ?
Ag1 N3 C2 C1 22.4(8) . . . . ?
N1 C1 C2 N4 170.3(6) . . . . ?
N2 C1 C2 N4 -11.9(10) . . . . ?
N1 C1 C2 N3 -10.9(10) . . . . ?
N2 C1 C2 N3 167.0(6) . . . . ?
C2 N3 C3 C4 -1.4(13) . . . . ?
Ag1 N3 C3 C4 158.7(7) . . . . ?
N3 C3 C4 C5 -1.1(15) . . . . ?
C2 N4 C5 C4 -1.6(14) . . . . ?
C3 C4 C5 N4 2.7(15) . . . . ?
N5 N5 C6 N6 10.3(8) 7_565 . . . ?
Ag1 N5 C6 N6 -164.3(5) . . . . ?
N5 N5 C6 C7 -170.8(4) 7_565 . . . ?
Ag1 N5 C6 C7 14.6(7) . . . . ?
N6 N6 C6 N5 -10.2(7) 7_565 . . . ?
Ag1 N6 C6 N5 175.1(5) 6_556 . . . ?
N6 N6 C6 C7 170.8(4) 7_565 . . . ?
Ag1 N6 C6 C7 -3.9(7) 6_556 . . . ?
C10 N8 C7 N7 0.0(11) . . . . ?
Ag1 N8 C7 N7 -170.7(5) 6_556 . . . ?
C10 N8 C7 C6 -176.9(6) . . . . ?
Ag1 N8 C7 C6 12.4(8) 6_556 . . . ?
C8 N7 C7 N8 -0.4(10) . . . . ?
Ag1 N7 C7 N8 170.0(5) . . . . ?
C8 N7 C7 C6 176.5(6) . . . . ?
Ag1 N7 C7 C6 -13.2(8) . . . . ?
N5 C6 C7 N8 175.9(6) . . . . ?
N6 C6 C7 N8 -5.1(9) . . . . ?
N5 C6 C7 N7 -1.3(9) . . . . ?
N6 C6 C7 N7 177.7(6) . . . . ?
C7 N7 C8 C9 0.6(11) . . . . ?
Ag1 N7 C8 C9 -169.1(6) . . . . ?
N7 C8 C9 C10 -0.4(12) . . . . ?
C7 N8 C10 C9 0.3(12) . . . . ?
Ag1 N8 C10 C9 171.1(6) 6_556 . . . ?
C8 C9 C10 N8 -0.1(12) . . . . ?

_refine_diff_density_max         2.114
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.166

_shelxl_version_number           2013-4



