# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_AgP
_database_code_depnum_ccdc_archive 'CCDC 1540886'
_audit_update_record             
;
2017-06-12 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H9 Ag F6 N2 O2'
_chemical_formula_weight         495.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.4309(3)
_cell_length_b                   9.2288(4)
_cell_length_c                   13.1426(6)
_cell_angle_alpha                102.579(4)
_cell_angle_beta                 105.172(4)
_cell_angle_gamma                103.608(4)
_cell_volume                     807.10(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5861
_cell_measurement_theta_min      5.1440
_cell_measurement_theta_max      71.8270


_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    10.823
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.09227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.1241
_diffrn_reflns_number            8748
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.165
_diffrn_reflns_theta_max         72.336
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3045
_reflns_number_gt                2573
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_solution    'Sir2004 (Burla, 2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1995)'


_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)+(0.0452P)²+4.2951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3045
_refine_ls_number_parameters     295
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.110
_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 0.39857(7) -0.05049(5) 1.08069(3) 0.02134(16) Uani 1 1 d . . . . .
O1 O 0.5242(6) -0.1964(5) 1.1819(3) 0.0241(9) Uani 1 1 d . . . . .
O2 O 0.5761(6) 0.1470(5) 1.2579(3) 0.0218(9) Uani 1 1 d . . . . .
N2 N 0.1814(7) -0.1658(5) 0.9010(4) 0.0165(10) Uani 1 1 d . . . . .
N1 N 0.2736(7) 0.1407(5) 1.0198(4) 0.0180(10) Uani 1 1 d . . . . .
C1 C 0.6095(9) -0.1593(7) 1.2843(5) 0.0203(12) Uani 1 1 d . . . . .
C2 C 0.6746(8) -0.0175(6) 1.3657(4) 0.0175(12) Uani 1 1 d . . . . .
H2 H 0.731(9) -0.010(7) 1.442(6) 0.021 Uiso 1 1 d . U . . .
C3 C 0.6472(8) 0.1217(6) 1.3452(4) 0.0166(11) Uani 1 1 d . . . . .
C4 C 0.6392(9) -0.3012(7) 1.3215(5) 0.0229(13) Uani 1 1 d . . . . .
F4A F 0.7361(6) -0.3747(4) 1.2657(3) 0.0321(9) Uani 1 1 d . . . . .
F4B F 0.7368(6) -0.2680(4) 1.4288(3) 0.0348(9) Uani 1 1 d . . . . .
F4C F 0.4645(5) -0.4066(4) 1.3009(3) 0.0297(8) Uani 1 1 d . . . . .
C5 C 0.7126(7) 0.2633(6) 1.4515(4) 0.0216(12) Uani 1 1 d D . . . .
F5A_a F 0.9006(13) 0.2906(12) 1.5093(8) 0.0333(18) Uani 0.437(3) 1 d D . P A 1
F5B_a F 0.6074(16) 0.2300(14) 1.5148(9) 0.041(2) Uani 0.437(3) 1 d D . P A 1
F5C_a F 0.699(2) 0.3917(11) 1.4228(9) 0.040(3) Uani 0.437(3) 1 d D . P A 1
F5D_b F 0.693(2) 0.2280(12) 1.5425(7) 0.0333(18) Uani 0.409(3) 1 d D . P A 2
F5E_b F 0.8968(14) 0.3500(17) 1.4797(9) 0.041(2) Uani 0.409(3) 1 d D . P A 2
F5F_b F 0.605(2) 0.3612(14) 1.4389(11) 0.040(3) Uani 0.409(3) 1 d D . P A 2
F5G_c F 0.821(4) 0.247(3) 1.5455(14) 0.0333(18) Uani 0.154(3) 1 d D . P A 3
F5H_c F 0.555(2) 0.295(4) 1.467(3) 0.041(2) Uani 0.154(3) 1 d D . P A 3
F5I_c F 0.814(5) 0.393(2) 1.439(3) 0.040(3) Uani 0.154(3) 1 d D . P A 3
C6 C 0.3232(9) 0.2913(7) 1.0759(5) 0.0215(12) Uani 1 1 d . . . . .
H6 H 0.433(10) 0.329(8) 1.147(6) 0.026 Uiso 1 1 d . U . . .
C7 C 0.2356(9) 0.3954(7) 1.0352(5) 0.0222(13) Uani 1 1 d . . . . .
H7 H 0.281(10) 0.502(8) 1.076(6) 0.027 Uiso 1 1 d . U . . .
C8 C 0.0923(9) 0.3421(6) 0.9355(5) 0.0200(12) Uani 1 1 d . . . . .
H8 H 0.025(9) 0.416(8) 0.905(5) 0.024 Uiso 1 1 d . U . . .
C9 C 0.0339(8) 0.1832(7) 0.8740(5) 0.0189(12) Uani 1 1 d . . . . .
C10 C -0.1112(9) 0.1184(7) 0.7655(5) 0.0234(13) Uani 1 1 d . . . . .
H10 H -0.174(10) 0.178(8) 0.744(6) 0.028 Uiso 1 1 d . U . . .
C11 C -0.1576(9) -0.0324(7) 0.7071(5) 0.0210(12) Uani 1 1 d . . . . .
H11 H -0.256(10) -0.068(8) 0.637(6) 0.025 Uiso 1 1 d . U . . .
C12 C -0.0619(8) -0.1334(7) 0.7515(5) 0.0187(12) Uani 1 1 d . . . . .
C13 C -0.1072(9) -0.2927(7) 0.6932(5) 0.0225(13) Uani 1 1 d . . . . .
H13 H -0.211(10) -0.336(8) 0.615(6) 0.027 Uiso 1 1 d . U . . .
C14 C -0.0051(9) -0.3806(7) 0.7383(5) 0.0231(13) Uani 1 1 d . . . . .
H14 H -0.024(10) -0.478(9) 0.699(6) 0.028 Uiso 1 1 d . U . . .
C15 C 0.1387(9) -0.3144(6) 0.8424(5) 0.0183(12) Uani 1 1 d . . . . .
H15 H 0.220(9) -0.382(8) 0.878(5) 0.022 Uiso 1 1 d . U . . .
C16 C 0.0824(8) -0.0764(6) 0.8575(4) 0.0144(8) Uani 1 1 d . . . . .
C17 C 0.1316(8) 0.0871(6) 0.9191(4) 0.0144(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 O1 2.276(4) . ?
Ag1 N2 2.327(4) . ?
Ag1 N1 2.369(5) . ?
Ag1 O2 2.429(4) . ?
Ag1 Ag1 3.0842(9) 2_657 ?
O1 C1 1.257(7) . ?
O2 C3 1.228(7) . ?
N2 C15 1.335(7) . ?
N2 C16 1.349(7) . ?
N1 C6 1.335(7) . ?
N1 C17 1.359(7) . ?
C1 C2 1.383(8) . ?
C1 C4 1.536(8) . ?
C2 C3 1.417(8) . ?
C3 C5 1.564(7) . ?
C4 F4B 1.335(6) . ?
C4 F4A 1.344(7) . ?
C4 F4C 1.346(7) . ?
C5 F5B_a 1.318(9) . ?
C5 F5E_b 1.319(9) . ?
C5 F5H_c 1.327(12) . ?
C5 F5I_c 1.328(12) . ?
C5 F5C_a 1.336(9) . ?
C5 F5A_a 1.337(9) . ?
C5 F5D_b 1.341(9) . ?
C5 F5G_c 1.347(12) . ?
C5 F5F_b 1.347(9) . ?
C6 C7 1.403(9) . ?
C7 C8 1.355(9) . ?
C8 C9 1.412(8) . ?
C9 C17 1.404(8) . ?
C9 C10 1.440(8) . ?
C10 C11 1.347(9) . ?
C11 C12 1.431(8) . ?
C12 C16 1.414(7) . ?
C12 C13 1.415(8) . ?
C13 C14 1.361(9) . ?
C14 C15 1.396(8) . ?
C16 C17 1.455(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ag1 N2 121.13(15) . . ?
O1 Ag1 N1 165.39(15) . . ?
N2 Ag1 N1 71.42(16) . . ?
O1 Ag1 O2 79.35(14) . . ?
N2 Ag1 O2 158.83(15) . . ?
N1 Ag1 O2 87.59(15) . . ?
O1 Ag1 Ag1 118.01(11) . 2_657 ?
N2 Ag1 Ag1 70.99(12) . 2_657 ?
N1 Ag1 Ag1 71.68(12) . 2_657 ?
O2 Ag1 Ag1 105.54(10) . 2_657 ?
C1 O1 Ag1 128.8(4) . . ?
C3 O2 Ag1 125.6(4) . . ?
C15 N2 C16 118.6(5) . . ?
C15 N2 Ag1 125.1(4) . . ?
C16 N2 Ag1 116.2(3) . . ?
C6 N1 C17 118.1(5) . . ?
C6 N1 Ag1 126.6(4) . . ?
C17 N1 Ag1 115.3(3) . . ?
O1 C1 C2 131.4(5) . . ?
O1 C1 C4 111.7(5) . . ?
C2 C1 C4 116.9(5) . . ?
C1 C2 C3 123.4(5) . . ?
O2 C3 C2 130.2(5) . . ?
O2 C3 C5 115.4(5) . . ?
C2 C3 C5 114.4(4) . . ?
F4B C4 F4A 107.0(5) . . ?
F4B C4 F4C 106.6(5) . . ?
F4A C4 F4C 106.5(5) . . ?
F4B C4 C1 114.5(5) . . ?
F4A C4 C1 111.6(5) . . ?
F4C C4 C1 110.2(5) . . ?
F5H_c C5 F5I_c 104(2) . . ?
F5B_a C5 F5C_a 112.8(9) . . ?
F5B_a C5 F5A_a 107.6(8) . . ?
F5C_a C5 F5A_a 107.2(8) . . ?
F5E_b C5 F5D_b 105.8(9) . . ?
F5H_c C5 F5G_c 108(2) . . ?
F5I_c C5 F5G_c 107(2) . . ?
F5E_b C5 F5F_b 105.6(10) . . ?
F5D_b C5 F5F_b 103.1(9) . . ?
F5B_a C5 C3 109.6(6) . . ?
F5E_b C5 C3 113.4(6) . . ?
F5H_c C5 C3 109.0(11) . . ?
F5I_c C5 C3 111.4(13) . . ?
F5C_a C5 C3 109.6(6) . . ?
F5A_a C5 C3 109.9(6) . . ?
F5D_b C5 C3 115.9(6) . . ?
F5G_c C5 C3 116.3(11) . . ?
F5F_b C5 C3 112.0(7) . . ?
N1 C6 C7 122.8(5) . . ?
C8 C7 C6 119.4(5) . . ?
C7 C8 C9 119.6(5) . . ?
C17 C9 C8 117.7(5) . . ?
C17 C9 C10 119.0(5) . . ?
C8 C9 C10 123.2(5) . . ?
C11 C10 C9 121.6(6) . . ?
C10 C11 C12 120.5(5) . . ?
C16 C12 C13 117.3(5) . . ?
C16 C12 C11 120.4(5) . . ?
C13 C12 C11 122.2(5) . . ?
C14 C13 C12 119.2(5) . . ?
C13 C14 C15 119.9(6) . . ?
N2 C15 C14 122.5(5) . . ?
N2 C16 C12 122.5(5) . . ?
N2 C16 C17 119.1(5) . . ?
C12 C16 C17 118.3(5) . . ?
N1 C17 C9 122.4(5) . . ?
N1 C17 C16 117.5(5) . . ?
C9 C17 C16 120.0(5) . . ?

_refine_diff_density_max         1.081
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.206

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_AgT
_database_code_depnum_ccdc_archive 'CCDC 1540887'
_audit_update_record             
;
2017-06-12 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_AgT                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.883 Note
RESPONSE:   The crystals of AgT diffracted 
very weakly, especially at higher diffraction angles
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H38 Ag2 F12 O12'
_chemical_formula_weight         986.30

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.4965(6)
_cell_length_b                   12.9561(7)
_cell_length_c                   13.0344(9)
_cell_angle_alpha                96.821(5)
_cell_angle_beta                 91.795(5)
_cell_angle_gamma                92.350(4)
_cell_volume                     1924.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    4359
_cell_measurement_theta_min      4.6430
_cell_measurement_theta_max      25.3590


_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.127
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.93342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.4547
_diffrn_reflns_number            7438
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.111
_diffrn_reflns_theta_max         29.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.718
_diffrn_measured_fraction_theta_full 0.883
_diffrn_reflns_Laue_measured_fraction_max 0.718
_diffrn_reflns_Laue_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.718
_diffrn_reflns_point_group_measured_fraction_full 0.883
_reflns_number_total             7438
_reflns_number_gt                5378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .


_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PARST97 (Nardelli, 1995)'
_computing_publication_material  ?


_refine_special_details          
;
 Refined as a 2-component 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)+(0.0989P)²+0.8661P] 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         7438
_refine_ls_number_parameters     519
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1942
_refine_ls_wR_factor_gt          0.1714
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.03049(4) 0.29961(6) 0.26422(6) 0.0908(3) Uani 1 1 d . . . . .
Ag2 Ag 0.18060(4) -0.22499(4) 0.27819(4) 0.05866(19) Uani 1 1 d . . . . .
O1 O -0.1208(4) 0.1729(4) 0.2435(5) 0.0896(16) Uani 1 1 d . . . . .
O2 O -0.1256(4) 0.4022(4) 0.2681(4) 0.0778(14) Uani 1 1 d . . . . .
C1 C -0.2214(6) 0.1860(6) 0.2187(6) 0.0681(17) Uani 1 1 d . . . . .
C2 C -0.2793(5) 0.2769(6) 0.2151(6) 0.0684(18) Uani 1 1 d . . . . .
H2 H -0.3588 0.2715 0.1952 0.082 Uiso 1 1 calc R U . . .
C3 C -0.2272(5) 0.3754(6) 0.2390(5) 0.0636(17) Uani 1 1 d . . . . .
C4 C -0.2919(8) 0.0837(9) 0.1801(9) 0.110(3) Uani 1 1 d D . . . .
F4A_a F -0.2431(11) 0.0338(8) 0.1008(10) 0.143(4) Uani 0.622(10) 1 d D . P A 1
F4B_a F -0.3955(10) 0.0862(12) 0.145(2) 0.173(8) Uani 0.622(10) 1 d D . P A 1
F4C_a F -0.3000(15) 0.0127(11) 0.2382(11) 0.158(7) Uani 0.622(10) 1 d D . P A 1
F4D_b F -0.387(2) 0.0918(17) 0.2531(19) 0.143(4) Uani 0.378(10) 1 d . . P A 2
F4E_b F -0.247(2) 0.0199(18) 0.235(3) 0.173(8) Uani 0.378(10) 1 d D . P A 2
F4F_b F -0.360(2) 0.100(2) 0.107(2) 0.158(7) Uani 0.378(10) 1 d D . P A 2
C5 C -0.3056(6) 0.4657(7) 0.2350(7) 0.084(2) Uani 1 1 d D . . . .
F5A_a F -0.358(4) 0.458(4) 0.1431(19) 0.142(4) Uani 0.168(11) 1 d D . P B 1
F5B_a F -0.274(4) 0.5641(14) 0.234(4) 0.134(4) Uani 0.168(11) 1 d D . P B 1
F5C_a F -0.390(3) 0.452(4) 0.299(4) 0.132(3) Uani 0.168(11) 1 d D . P B 1
F5D_b F -0.4101(6) 0.4444(6) 0.1935(10) 0.142(4) Uani 0.832(11) 1 d D . P B 2
F5E_b F -0.3142(8) 0.5209(7) 0.3259(6) 0.134(4) Uani 0.832(11) 1 d . . P B 2
F5F_b F -0.2572(7) 0.5355(7) 0.1801(8) 0.132(3) Uani 0.832(11) 1 d D . P B 2
O3 O 0.1599(4) 0.2756(5) 0.1293(4) 0.0951(17) Uani 1 1 d . . . . .
O4 O 0.1985(4) 0.2973(5) 0.3587(4) 0.0803(14) Uani 1 1 d . . . . .
C6 C 0.2668(6) 0.2692(6) 0.1380(5) 0.0704(18) Uani 1 1 d D . . . .
C7 C 0.3359(5) 0.2703(6) 0.2284(5) 0.0715(19) Uani 1 1 d . . . . .
H7 H 0.4159 0.2605 0.2205 0.086 Uiso 1 1 calc R U . . .
C8 C 0.2972(5) 0.2846(6) 0.3290(5) 0.0636(16) Uani 1 1 d . . . . .
C9A_a C 0.3303(17) 0.2427(18) 0.0378(12) 0.110(4) Uani 0.451(10) 1 d D . P C 1
F9A_a F 0.417(3) 0.311(2) 0.0334(18) 0.164(7) Uani 0.451(10) 1 d D . P C 1
F9B_a F 0.2745(13) 0.268(2) -0.0431(11) 0.129(5) Uani 0.451(10) 1 d D . P C 1
F9C_a F 0.374(4) 0.150(3) 0.028(2) 0.269(13) Uani 0.451(10) 1 d D . P C 1
C9B_b C 0.3257(13) 0.2640(15) 0.0340(12) 0.110(4) Uani 0.549(10) 1 d D . P C 2
F9D_b F 0.2847(17) 0.1814(19) -0.0247(16) 0.164(7) Uani 0.549(10) 1 d D . P C 2
F9F_b F 0.311(3) 0.351(3) -0.004(2) 0.269(13) Uani 0.549(10) 1 d D . P C 2
F9E_b F 0.4385(11) 0.249(2) 0.0373(9) 0.129(5) Uani 0.549(10) 1 d D . P C 2
C10 C 0.3893(6) 0.2798(7) 0.4149(6) 0.085(2) Uani 1 1 d D . . . .
F10A_a F 0.4951(5) 0.2809(15) 0.3892(7) 0.152(6) Uani 0.755(11) 1 d D . P D 1
F10B_a F 0.3853(10) 0.3637(8) 0.4827(8) 0.141(4) Uani 0.755(11) 1 d D . P D 1
F10C_a F 0.3661(10) 0.2044(10) 0.4693(10) 0.150(5) Uani 0.755(11) 1 d D . P D 1
F10D_b F 0.451(3) 0.198(3) 0.391(2) 0.122(11) Uani 0.245(11) 1 d . . P D 2
F10E_b F 0.461(3) 0.358(2) 0.414(2) 0.141(4) Uani 0.245(11) 1 d D . P D 2
F10F_b F 0.350(2) 0.282(3) 0.5047(15) 0.150(5) Uani 0.245(11) 1 d D . P D 2
O5 O 0.3795(5) -0.1830(6) 0.1892(5) 0.110(2) Uani 1 1 d . . . . .
O6 O 0.3665(7) -0.3103(6) 0.3467(6) 0.114(2) Uani 1 1 d . . . . .
O7 O 0.1445(7) -0.3612(5) 0.4082(5) 0.112(2) Uani 1 1 d . . . . .
O8 O -0.0382(6) -0.2323(5) 0.3649(5) 0.109(2) Uani 1 1 d . . . . .
C11 C 0.3905(10) -0.0857(12) 0.1498(12) 0.153(5) Uani 1 1 d . . . . .
H11A H 0.3189 -0.0732 0.1129 0.230 Uiso 1 1 calc R U . . .
H11B H 0.4545 -0.0867 0.1029 0.230 Uiso 1 1 calc R U . . .
H11C H 0.4058 -0.0308 0.2065 0.230 Uiso 1 1 calc R U . . .
C12 C 0.4772(8) -0.2087(14) 0.2442(10) 0.147(5) Uani 1 1 d . . . . .
H12A H 0.4924 -0.1582 0.3059 0.177 Uiso 1 1 calc R U . . .
H12B H 0.5456 -0.2084 0.2012 0.177 Uiso 1 1 calc R U . . .
C13 C 0.4531(11) -0.3159(12) 0.2750(12) 0.142(5) Uani 1 1 d . . . . .
H13A H 0.4280 -0.3643 0.2141 0.171 Uiso 1 1 calc R U . . .
H13B H 0.5241 -0.3413 0.3051 0.171 Uiso 1 1 calc R U . . .
C14 C 0.3373(13) -0.4064(10) 0.3807(13) 0.148(6) Uani 1 1 d . . . . .
H14A H 0.4063 -0.4342 0.4116 0.178 Uiso 1 1 calc R U . . .
H14B H 0.3084 -0.4562 0.3220 0.178 Uiso 1 1 calc R U . . .
C15 C 0.2475(13) -0.3918(10) 0.4570(10) 0.136(5) Uani 1 1 d . . . . .
H15A H 0.2318 -0.4568 0.4866 0.163 Uiso 1 1 calc R U . . .
H15B H 0.2742 -0.3381 0.5132 0.163 Uiso 1 1 calc R U . . .
C16 C 0.0482(13) -0.3420(10) 0.4734(9) 0.135(4) Uani 1 1 d . . . . .
H16A H 0.0329 -0.4021 0.5109 0.162 Uiso 1 1 calc R U . . .
H16B H 0.0674 -0.2813 0.5243 0.162 Uiso 1 1 calc R U . . .
C17 C -0.0537(10) -0.3236(10) 0.4137(8) 0.124(4) Uani 1 1 d . . . . .
H17A H -0.1202 -0.3166 0.4589 0.149 Uiso 1 1 calc R U . . .
H17B H -0.0711 -0.3833 0.3611 0.149 Uiso 1 1 calc R U . . .
C18 C -0.1342(9) -0.2055(11) 0.3094(10) 0.131(4) Uani 1 1 d . . . . .
H18A H -0.1155 -0.1423 0.2791 0.196 Uiso 1 1 calc R U . . .
H18B H -0.1985 -0.1940 0.3552 0.196 Uiso 1 1 calc R U . . .
H18C H -0.1560 -0.2613 0.2550 0.196 Uiso 1 1 calc R U . . .
O9 O 0.1665(7) -0.3905(5) 0.1504(5) 0.113(2) Uani 1 1 d . . . . .
O10 O 0.1149(6) -0.1968(6) 0.0863(5) 0.114(2) Uani 1 1 d . . . . .
O11 O 0.0876(6) -0.0536(6) 0.2488(7) 0.121(2) Uani 1 1 d . . . . .
O12 O 0.2417(7) -0.0709(7) 0.4132(6) 0.141(3) Uani 1 1 d . . . . .
C19 C 0.0867(13) -0.4647(9) 0.1582(10) 0.156(5) Uani 1 1 d . . . . .
H19A H 0.0825 -0.4776 0.2298 0.234 Uiso 1 1 calc R U . . .
H19B H 0.1070 -0.5278 0.1161 0.234 Uiso 1 1 calc R U . . .
H19C H 0.0116 -0.4433 0.1343 0.234 Uiso 1 1 calc R U . . .
C20 C 0.1777(11) -0.3678(10) 0.0516(7) 0.128(4) Uani 1 1 d . . . . .
H20A H 0.1692 -0.4323 0.0038 0.153 Uiso 1 1 calc R U . . .
H20B H 0.2557 -0.3367 0.0444 0.153 Uiso 1 1 calc R U . . .
C21 C 0.0888(10) -0.2947(11) 0.0238(7) 0.119(4) Uani 1 1 d . . . . .
H21A H 0.0919 -0.2859 -0.0498 0.143 Uiso 1 1 calc R U . . .
H21B H 0.0106 -0.3216 0.0374 0.143 Uiso 1 1 calc R U . . .
C22 C 0.0301(11) -0.1305(13) 0.0786(10) 0.150(5) Uani 1 1 d . . . . .
H22A H -0.0428 -0.1585 0.1034 0.180 Uiso 1 1 calc R U . . .
H22B H 0.0174 -0.1179 0.0065 0.180 Uiso 1 1 calc R U . . .
C23 C 0.0694(11) -0.0329(10) 0.1435(10) 0.127(4) Uani 1 1 d . . . . .
H23A H 0.1420 -0.0053 0.1177 0.152 Uiso 1 1 calc R U . . .
H23B H 0.0104 0.0193 0.1402 0.152 Uiso 1 1 calc R U . . .
C24 C 0.1230(11) 0.0283(11) 0.3149(15) 0.160(6) Uani 1 1 d . . . . .
H24A H 0.0612 0.0784 0.3203 0.192 Uiso 1 1 calc R U . . .
H24B H 0.1914 0.0622 0.2879 0.192 Uiso 1 1 calc R U . . .
C25 C 0.1528(10) 0.0010(10) 0.4180(12) 0.142(5) Uani 1 1 d . . . . .
H25A H 0.1789 0.0640 0.4635 0.170 Uiso 1 1 calc R U . . .
H25B H 0.0836 -0.0292 0.4472 0.170 Uiso 1 1 calc R U . . .
C26 C 0.3020(18) -0.0860(11) 0.4980(10) 0.205(9) Uani 1 1 d . . . . .
H26A H 0.3588 -0.1380 0.4810 0.307 Uiso 1 1 calc R U . . .
H26B H 0.2495 -0.1098 0.5480 0.307 Uiso 1 1 calc R U . . .
H26C H 0.3417 -0.0211 0.5272 0.307 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 O4 2.261(4) . ?
Ag1 O2 2.274(4) . ?
Ag1 O1 2.329(5) . ?
Ag1 O3 2.340(5) . ?
Ag2 O9 2.550(6) . ?
Ag2 O12 2.559(7) . ?
Ag2 O11 2.568(7) . ?
O1 C1 1.215(7) . ?
O2 C3 1.240(7) . ?
C1 C2 1.381(9) . ?
C1 C4 1.548(13) . ?
C2 C3 1.385(10) . ?
C3 C5 1.509(10) . ?
C4 F4F_b 1.252(14) . ?
C4 F4C_a 1.262(11) . ?
C4 F4B_a 1.264(11) . ?
C4 F4E_b 1.273(14) . ?
C4 F4A_a 1.307(11) . ?
C4 F4D_b 1.47(2) . ?
C5 F5D_b 1.307(8) . ?
C5 F5E_b 1.318(11) . ?
C5 F5C_a 1.322(13) . ?
C5 F5B_a 1.314(13) . ?
C5 F5A_a 1.317(13) . ?
C5 F5F_b 1.333(9) . ?
F5B_a F5C_a 2.20(4) . ?
O3 C6 1.238(8) . ?
O4 C8 1.223(7) . ?
C6 C7 1.398(9) . ?
C6 C9B_b 1.529(15) . ?
C6 C9A_a 1.527(17) . ?
C7 C8 1.392(10) . ?
C8 C10 1.526(9) . ?
C9A_a F9B_a 1.299(14) . ?
C9A_a F9C_a 1.311(15) . ?
C9A_a F9A_a 1.313(15) . ?
C9B_b F9F_b 1.301(14) . ?
C9B_b F9D_b 1.302(13) . ?
C9B_b F9E_b 1.319(13) . ?
C10 F10F_b 1.264(16) . ?
C10 F10A_a 1.271(9) . ?
C10 F10E_b 1.283(16) . ?
C10 F10C_a 1.297(9) . ?
C10 F10D_b 1.31(3) . ?
C10 F10B_a 1.321(10) . ?
O5 C12 1.388(11) . ?
O5 C11 1.418(13) . ?
O6 C13 1.385(15) . ?
O6 C14 1.403(15) . ?
O7 C15 1.419(13) . ?
O7 C16 1.429(14) . ?
O8 C18 1.380(11) . ?
O8 C17 1.415(12) . ?
C12 C13 1.507(19) . ?
C14 C15 1.458(18) . ?
C16 C17 1.430(15) . ?
O9 C19 1.316(12) . ?
O9 C20 1.364(12) . ?
O10 C22 1.335(13) . ?
O10 C21 1.439(12) . ?
O11 C24 1.326(14) . ?
O11 C23 1.440(13) . ?
O12 C26 1.325(13) . ?
O12 C25 1.409(13) . ?
C20 C21 1.487(16) . ?
C22 C23 1.481(17) . ?
C24 C25 1.46(2) . ?

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 O2 135.67(19) . . ?
O4 Ag1 O1 127.29(19) . . ?
O2 Ag1 O1 79.79(17) . . ?
O4 Ag1 O3 80.96(16) . . ?
O2 Ag1 O3 125.6(2) . . ?
O1 Ag1 O3 111.1(2) . . ?
O9 Ag2 O12 167.1(2) . . ?
O9 Ag2 O11 124.9(2) . . ?
O12 Ag2 O11 65.5(3) . . ?
C1 O1 Ag1 126.1(5) . . ?
C3 O2 Ag1 127.0(4) . . ?
O1 C1 C2 130.3(7) . . ?
O1 C1 C4 113.5(7) . . ?
C2 C1 C4 116.2(6) . . ?
C3 C2 C1 123.9(6) . . ?
O2 C3 C2 129.9(6) . . ?
O2 C3 C5 113.6(6) . . ?
C2 C3 C5 116.5(6) . . ?
F4C_a C4 F4B_a 102.0(12) . . ?
F4F_b C4 F4E_b 149(2) . . ?
F4C_a C4 F4A_a 100.2(14) . . ?
F4B_a C4 F4A_a 100.9(16) . . ?
F4F_b C4 F4D_b 90.9(19) . . ?
F4E_b C4 F4D_b 87(2) . . ?
F4F_b C4 C1 109.0(14) . . ?
F4C_a C4 C1 119.5(9) . . ?
F4B_a C4 C1 120.3(10) . . ?
F4E_b C4 C1 101.9(12) . . ?
F4A_a C4 C1 110.6(9) . . ?
F4D_b C4 C1 99.6(10) . . ?
F5D_b C5 F5E_b 108.8(8) . . ?
F5C_a C5 F5B_a 113(3) . . ?
F5C_a C5 F5A_a 105(3) . . ?
F5B_a C5 F5A_a 93(3) . . ?
F5D_b C5 F5F_b 105.4(9) . . ?
F5E_b C5 F5F_b 101.8(8) . . ?
F5D_b C5 C3 116.8(7) . . ?
F5E_b C5 C3 112.7(7) . . ?
F5C_a C5 C3 106.5(16) . . ?
F5B_a C5 C3 127.5(19) . . ?
F5A_a C5 C3 109.0(19) . . ?
F5F_b C5 C3 110.0(7) . . ?
C5 F5B_a F5C_a 33.6(13) . . ?
C5 F5C_a F5B_a 33.4(13) . . ?
C6 O3 Ag1 126.6(4) . . ?
C8 O4 Ag1 128.9(4) . . ?
O3 C6 C7 128.4(7) . . ?
O3 C6 C9B_b 112.6(8) . . ?
C7 C6 C9B_b 119.0(8) . . ?
O3 C6 C9A_a 116.3(9) . . ?
C7 C6 C9A_a 114.9(9) . . ?
C8 C7 C6 126.0(6) . . ?
O4 C8 C7 129.1(6) . . ?
O4 C8 C10 114.7(6) . . ?
C7 C8 C10 116.1(6) . . ?
F9B_a C9A_a F9C_a 116(2) . . ?
F9B_a C9A_a F9A_a 95(2) . . ?
F9C_a C9A_a F9A_a 107(2) . . ?
F9B_a C9A_a C6 113.3(15) . . ?
F9C_a C9A_a C6 114.1(17) . . ?
F9A_a C9A_a C6 109.3(17) . . ?
F9F_b C9B_b F9D_b 115(2) . . ?
F9F_b C9B_b F9E_b 107.8(18) . . ?
F9D_b C9B_b F9E_b 102.2(17) . . ?
F9F_b C9B_b C6 108.2(14) . . ?
F9D_b C9B_b C6 108.6(12) . . ?
F9E_b C9B_b C6 115.4(13) . . ?
F10F_b C10 F10E_b 108(2) . . ?
F10A_a C10 F10C_a 111.2(11) . . ?
F10F_b C10 F10D_b 112(2) . . ?
F10E_b C10 F10D_b 105(2) . . ?
F10A_a C10 F10B_a 103.2(10) . . ?
F10C_a C10 F10B_a 103.3(10) . . ?
F10F_b C10 C8 114.8(14) . . ?
F10A_a C10 C8 116.9(7) . . ?
F10E_b C10 C8 107.3(14) . . ?
F10C_a C10 C8 111.8(6) . . ?
F10D_b C10 C8 108.9(13) . . ?
F10B_a C10 C8 109.1(7) . . ?
C12 O5 C11 114.5(10) . . ?
C13 O6 C14 113.3(11) . . ?
C15 O7 C16 116.0(9) . . ?
C18 O8 C17 115.3(9) . . ?
O5 C12 C13 107.4(10) . . ?
O6 C13 C12 108.6(10) . . ?
O6 C14 C15 109.0(10) . . ?
O7 C15 C14 109.0(9) . . ?
C17 C16 O7 110.7(9) . . ?
C16 C17 O8 111.1(9) . . ?
C19 O9 C20 113.0(8) . . ?
C19 O9 Ag2 121.3(7) . . ?
C20 O9 Ag2 110.9(6) . . ?
C22 O10 C21 111.8(10) . . ?
C24 O11 C23 115.1(11) . . ?
C24 O11 Ag2 115.3(8) . . ?
C23 O11 Ag2 117.4(7) . . ?
C26 O12 C25 120.3(11) . . ?
C26 O12 Ag2 120.3(8) . . ?
C25 O12 Ag2 108.7(6) . . ?
O9 C20 C21 111.3(10) . . ?
O10 C21 C20 107.2(8) . . ?
O10 C22 C23 106.2(10) . . ?
O11 C23 C22 109.4(9) . . ?
O11 C24 C25 112.8(13) . . ?
O12 C25 C24 110.7(10) . . ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.091

_shelxl_version_number           2014-1

