# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1015297'
_audit_update_record             
;
2015-09-18 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C32 H24 Ag2 N4 Pt2 S4), 2 (C F3 O3 S), 0.33 (H2 O), 0.67 (C2 H3 N)'
_chemical_formula_sum            'C35 H26.67 Ag2 F6 N4.67 O6.33 Pt2 S6'
_chemical_formula_weight         1526.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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                   13.508(4)
_cell_length_b                   15.370(4)
_cell_length_c                   16.789(4)
_cell_angle_alpha                80.705(10)
_cell_angle_beta                 79.560(11)
_cell_angle_gamma                89.233(11)
_cell_volume                     3382.7(16)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      29.91

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    7.391
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47069
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             15241
_reflns_number_gt                12303
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          
;
Residual density is located near Pt and Ag atoms (d about 0.9 A) : 
neither further absorption correction nor tests for twining (rotax) gave 
any satisfaying improvement of the model. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+44.5698P] 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_number_reflns         15241
_refine_ls_number_parameters     829
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.011
_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
Pt1 Pt 0.73382(2) 0.72588(2) 0.20132(2) 0.04170(9) Uani 1 1 d . . . . .
Pt2 Pt 0.56668(3) 0.54092(3) 0.39490(2) 0.05792(12) Uani 1 1 d . . . . .
Ag1 Ag 0.73772(6) 0.51249(5) 0.25659(4) 0.05357(19) Uani 1 1 d . . . . .
Ag2 Ag 0.55325(6) 0.60966(6) 0.20409(5) 0.0651(2) Uani 1 1 d . . . . .
S1 S 0.84302(15) 0.62339(14) 0.15748(13) 0.0402(4) Uani 1 1 d . . . . .
S2 S 0.65346(17) 0.71720(16) 0.09562(14) 0.0466(5) Uani 1 1 d . . . . .
S3 S 0.6346(2) 0.4114(2) 0.36999(16) 0.0599(7) Uani 1 1 d . . . . .
S4 S 0.4493(2) 0.5183(3) 0.32043(18) 0.0867(12) Uani 1 1 d . . . . .
N1 N 0.8023(5) 0.7443(5) 0.2971(4) 0.0391(15) Uani 1 1 d . . . . .
N2 N 0.6460(6) 0.8251(5) 0.2434(5) 0.0496(18) Uani 1 1 d . . . . .
N3 N 0.6656(6) 0.5677(6) 0.4668(5) 0.0518(19) Uani 1 1 d . . . . .
N4 N 0.5131(8) 0.6604(8) 0.4261(6) 0.078(3) Uani 1 1 d . . . . .
C1 C 0.8138(7) 0.6110(6) 0.0618(5) 0.0420(19) Uani 1 1 d . . . . .
C2 C 0.7315(6) 0.6506(6) 0.0359(5) 0.0437(19) Uani 1 1 d . . . . .
C3 C 0.7106(8) 0.6408(7) -0.0412(6) 0.058(3) Uani 1 1 d . . . . .
H3 H 0.6538 0.6682 -0.0601 0.070 Uiso 1 1 calc R U . . .
C4 C 0.7732(10) 0.5914(8) -0.0884(7) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.7598 0.5851 -0.1409 0.082 Uiso 1 1 calc R U . . .
C5 C 0.8553(9) 0.5503(7) -0.0622(7) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.8977 0.5159 -0.0961 0.076 Uiso 1 1 calc R U . . .
C6 C 0.8754(7) 0.5594(6) 0.0129(6) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.9314 0.5306 0.0318 0.060 Uiso 1 1 calc R U . . .
C7 C 0.8788(7) 0.6988(7) 0.3201(6) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.9021 0.6499 0.2942 0.062 Uiso 1 1 calc R U . . .
C8 C 0.9256(9) 0.7205(9) 0.3808(7) 0.069(3) Uani 1 1 d . . . . .
H8 H 0.9803 0.6869 0.3969 0.083 Uiso 1 1 calc R U . . .
C9 C 0.8919(10) 0.7913(9) 0.4174(7) 0.074(3) Uani 1 1 d . . . . .
H9 H 0.9233 0.8089 0.4586 0.088 Uiso 1 1 calc R U . . .
C10 C 0.8105(9) 0.8366(8) 0.3925(7) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.7841 0.8850 0.4178 0.079 Uiso 1 1 calc R U . . .
C11 C 0.7689(8) 0.8122(6) 0.3327(5) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.6813(7) 0.8579(6) 0.3047(6) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.6347(9) 0.9293(7) 0.3362(7) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.6601 0.9529 0.3775 0.078 Uiso 1 1 calc R U . . .
C14 C 0.5525(10) 0.9654(9) 0.3078(9) 0.077(4) Uani 1 1 d . . . . .
H14 H 0.5202 1.0143 0.3290 0.092 Uiso 1 1 calc R U . . .
C15 C 0.5173(10) 0.9299(9) 0.2479(8) 0.079(4) Uani 1 1 d . . . . .
H15 H 0.4586 0.9529 0.2289 0.095 Uiso 1 1 calc R U . . .
C16 C 0.5665(8) 0.8612(8) 0.2153(7) 0.065(3) Uani 1 1 d . . . . .
H16 H 0.5434 0.8392 0.1721 0.078 Uiso 1 1 calc R U . . .
C17 C 0.5534(11) 0.3653(10) 0.3170(7) 0.083(4) Uani 1 1 d . . . . .
C18 C 0.4724(11) 0.4118(13) 0.2944(7) 0.101(6) Uani 1 1 d . . . . .
C19 C 0.4064(14) 0.3770(17) 0.2525(10) 0.129(8) Uani 1 1 d . . . . .
H19 H 0.3503 0.4095 0.2378 0.155 Uiso 1 1 calc R U . . .
C20 C 0.425(2) 0.2957(19) 0.2334(12) 0.155(12) Uani 1 1 d . . . . .
H20 H 0.3821 0.2730 0.2020 0.185 Uiso 1 1 calc R U . . .
C21 C 0.501(2) 0.2441(15) 0.2568(13) 0.165(12) Uani 1 1 d . . . . .
H21 H 0.5071 0.1853 0.2457 0.198 Uiso 1 1 calc R U . . .
C22 C 0.5739(17) 0.2800(12) 0.2992(10) 0.121(7) Uani 1 1 d . . . . .
H22 H 0.6305 0.2479 0.3134 0.146 Uiso 1 1 calc R U . . .
C23 C 0.7409(8) 0.5180(9) 0.4858(7) 0.064(3) Uani 1 1 d . . . . .
H23 H 0.7533 0.4659 0.4622 0.077 Uiso 1 1 calc R U . . .
C24 C 0.8030(9) 0.5371(10) 0.5380(7) 0.073(3) Uani 1 1 d . . . . .
H24 H 0.8565 0.4993 0.5499 0.088 Uiso 1 1 calc R U . . .
C25 C 0.7849(10) 0.6115(11) 0.5716(8) 0.084(4) Uani 1 1 d . . . . .
H25 H 0.8251 0.6255 0.6088 0.100 Uiso 1 1 calc R U . . .
C26 C 0.7103(10) 0.6657(9) 0.5526(7) 0.075(4) Uani 1 1 d . . . . .
H26 H 0.6987 0.7185 0.5753 0.090 Uiso 1 1 calc R U . . .
C27 C 0.6507(9) 0.6435(8) 0.4996(7) 0.066(3) Uani 1 1 d . . . . .
C28 C 0.5666(11) 0.6937(9) 0.4770(8) 0.080(4) Uani 1 1 d . . . . .
C29 C 0.5362(13) 0.7733(10) 0.5020(10) 0.099(5) Uani 1 1 d . . . . .
H29 H 0.5729 0.7990 0.5357 0.119 Uiso 1 1 calc R U . . .
C30 C 0.4532(19) 0.8150(14) 0.4781(14) 0.143(10) Uani 1 1 d . . . . .
H30 H 0.4321 0.8685 0.4967 0.172 Uiso 1 1 calc R U . . .
C31 C 0.4013(17) 0.7807(16) 0.4285(11) 0.128(9) Uani 1 1 d . . . . .
H31 H 0.3443 0.8100 0.4118 0.154 Uiso 1 1 calc R U . . .
C32 C 0.4331(13) 0.7014(14) 0.4021(9) 0.113(7) Uani 1 1 d . . . . .
H32 H 0.3976 0.6767 0.3669 0.136 Uiso 1 1 calc R U . . .
Pt3 Pt 0.09927(3) 0.13955(3) -0.04049(2) 0.05202(11) Uani 1 1 d . . . . .
Ag3 Ag -0.09972(6) 0.04905(5) -0.04195(5) 0.0581(2) Uani 1 1 d . . . . .
S5 S 0.2094(2) 0.03407(19) -0.07523(16) 0.0594(7) Uani 1 1 d . . . . .
S6 S 0.0274(2) 0.12460(19) -0.14959(16) 0.0626(7) Uani 1 1 d . . . . .
N5 N 0.1517(7) 0.1551(5) 0.0651(5) 0.052(2) Uani 1 1 d . . . . .
N6 N -0.0019(7) 0.2306(6) 0.0027(6) 0.060(2) Uani 1 1 d . . . . .
C33 C 0.1660(9) -0.0047(8) -0.1560(7) 0.068(3) Uani 1 1 d . . . . .
C34 C 0.0862(10) 0.0331(8) -0.1872(7) 0.068(3) Uani 1 1 d . . . . .
C35 C 0.0547(13) 0.0022(10) -0.2541(7) 0.091(5) Uani 1 1 d . . . . .
H35 H 0.0024 0.0302 -0.2793 0.109 Uiso 1 1 calc R U . . .
C36 C 0.1037(17) -0.0708(11) -0.2810(9) 0.110(7) Uani 1 1 d . . . . .
H36 H 0.0818 -0.0942 -0.3240 0.132 Uiso 1 1 calc R U . . .
C37 C 0.1824(15) -0.1108(13) -0.2483(10) 0.105(6) Uani 1 1 d . . . . .
H37 H 0.2147 -0.1596 -0.2694 0.126 Uiso 1 1 calc R U . . .
C38 C 0.2135(11) -0.0796(10) -0.1853(8) 0.085(4) Uani 1 1 d . . . . .
H38 H 0.2664 -0.1076 -0.1611 0.103 Uiso 1 1 calc R U . . .
C39 C 0.2321(9) 0.1166(8) 0.0884(8) 0.070(3) Uani 1 1 d . . . . .
H39 H 0.2746 0.0837 0.0531 0.083 Uiso 1 1 calc R U . . .
C40 C 0.2547(13) 0.1241(11) 0.1645(9) 0.090(4) Uani 1 1 d . . . . .
H40 H 0.3126 0.0960 0.1807 0.108 Uiso 1 1 calc R U . . .
C41 C 0.1973(14) 0.1695(10) 0.2147(8) 0.089(5) Uani 1 1 d . . . . .
H41 H 0.2118 0.1720 0.2676 0.107 Uiso 1 1 calc R U . . .
C42 C 0.1172(13) 0.2124(9) 0.1899(8) 0.083(4) Uani 1 1 d . . . . .
H42 H 0.0774 0.2485 0.2237 0.100 Uiso 1 1 calc R U . . .
C43 C 0.0937(10) 0.2028(7) 0.1130(7) 0.065(3) Uani 1 1 d . . . . .
C44 C 0.0088(10) 0.2451(8) 0.0797(8) 0.073(3) Uani 1 1 d . . . . .
C45 C -0.0584(13) 0.2969(10) 0.1198(11) 0.094(5) Uani 1 1 d . . . . .
H45 H -0.0515 0.3063 0.1731 0.113 Uiso 1 1 calc R U . . .
C46 C -0.1328(15) 0.3343(11) 0.0869(14) 0.111(6) Uani 1 1 d . . . . .
H46 H -0.1790 0.3702 0.1161 0.134 Uiso 1 1 calc R U . . .
C47 C -0.1431(12) 0.3208(10) 0.0089(15) 0.109(6) Uani 1 1 d . . . . .
H47 H -0.1958 0.3481 -0.0162 0.131 Uiso 1 1 calc R U . . .
C48 C -0.0750(10) 0.2668(8) -0.0320(11) 0.085(4) Uani 1 1 d . . . . .
H48 H -0.0817 0.2563 -0.0851 0.102 Uiso 1 1 calc R U . . .
S7 S 0.9585(3) 0.4109(3) 0.3219(2) 0.0837(10) Uani 1 1 d . . . . .
O1 O 1.0542(8) 0.3918(9) 0.2857(7) 0.112(4) Uani 1 1 d . . . . .
O2 O 0.8896(12) 0.3985(14) 0.2680(9) 0.178(7) Uani 1 1 d . . . . .
O3 O 0.9261(14) 0.4816(8) 0.3529(8) 0.172(8) Uani 1 1 d . . . . .
F1 F 0.945(2) 0.2478(9) 0.3780(11) 0.280(13) Uani 1 1 d . . . . .
F2 F 0.8364(9) 0.3166(7) 0.4446(7) 0.136(4) Uani 1 1 d . . . . .
F3 F 0.9775(11) 0.3211(16) 0.4574(8) 0.242(11) Uani 1 1 d . . . . .
C49 C 0.9259(14) 0.3187(12) 0.4017(10) 0.099(5) Uani 1 1 d . . . . .
S8 S 0.2820(2) 0.0496(2) 0.41353(19) 0.0683(8) Uani 1 1 d . . . . .
F4 F 0.1782(12) -0.0954(8) 0.4495(10) 0.178(6) Uani 1 1 d . . . . .
F5 F 0.1154(8) 0.0055(8) 0.5114(6) 0.129(4) Uani 1 1 d . . . . .
F6 F 0.1082(7) 0.0089(8) 0.3852(6) 0.123(4) Uani 1 1 d . . . . .
O4 O 0.3325(8) 0.0200(9) 0.4798(7) 0.116(4) Uani 1 1 d . . . . .
O5 O 0.3255(7) 0.0259(9) 0.3366(6) 0.107(4) Uani 1 1 d . . . . .
O6 O 0.2504(8) 0.1381(6) 0.4076(6) 0.087(3) Uani 1 1 d . . . . .
C50 C 0.1641(12) -0.0116(11) 0.4415(9) 0.085(4) Uani 1 1 d . . . . .
S9A S -0.3158(5) 0.3180(5) 0.8338(4) 0.0713(16) Uani 0.5 1 d D . P A 1
O7A O -0.2770(15) 0.2541(12) 0.8894(11) 0.093(6) Uiso 0.5 1 d D . P A 1
O8A O -0.3683(16) 0.3912(12) 0.8672(13) 0.099(6) Uiso 0.5 1 d D . P A 1
O9A O -0.3769(15) 0.2827(13) 0.7842(12) 0.090(5) Uiso 0.5 1 d . . P A 1
C51A C -0.2053(16) 0.3572(18) 0.7615(15) 0.092(8) Uiso 0.5 1 d D . P A 1
F7A F -0.162(2) 0.303(2) 0.732(2) 0.189(12) Uiso 0.5 1 d . . P A 1
F8A F -0.146(2) 0.4005(18) 0.8005(16) 0.154(9) Uiso 0.5 1 d D . P A 1
F9A F -0.221(2) 0.4413(17) 0.7279(17) 0.162(9) Uiso 0.5 1 d D . P A 1
O1W O -0.237(2) 0.087(2) 0.8623(19) 0.141(9) Uiso 0.5 1 d . . P B 1
S9B S -0.3502(8) 0.1451(8) 0.9237(9) 0.137(4) Uani 0.5 1 d D . P C 2
C51B C -0.445(2) 0.120(2) 1.0140(16) 0.127(13) Uiso 0.5 1 d D . P C 2
O4B O -0.383(2) 0.2167(17) 0.8684(17) 0.145(10) Uiso 0.5 1 d D . P C 2
O5B O -0.2472(17) 0.156(3) 0.924(3) 0.206(16) Uiso 0.5 1 d D . P C 2
O6B O -0.356(3) 0.0616(19) 0.899(3) 0.207(16) Uiso 0.5 1 d D . P C 2
F7B F -0.517(3) 0.075(3) 1.002(3) 0.31(2) Uiso 0.5 1 d D . P C 2
F8B F -0.483(3) 0.183(2) 1.049(3) 0.246(17) Uiso 0.5 1 d D . P C 2
F9B F -0.418(3) 0.077(2) 1.077(2) 0.241(17) Uiso 0.5 1 d D . P C 2
N7 N 0.6464(13) 0.4592(11) 0.1360(11) 0.126(5) Uiso 1 1 d D . . . .
C56 C 0.6044(16) 0.4429(14) 0.0885(13) 0.121(6) Uiso 1 1 d D . . . .
C57 C 0.563(4) 0.412(3) 0.023(3) 0.29(2) Uiso 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
Pt1 N1 2.053(7) . ?
Pt1 N2 2.056(8) . ?
Pt1 S1 2.262(2) . ?
Pt1 S2 2.264(2) . ?
Pt1 Ag2 3.0318(12) . ?
Pt1 Ag1 3.2636(12) . ?
Pt2 N3 2.042(8) . ?
Pt2 N4 2.075(12) . ?
Pt2 S3 2.249(3) . ?
Pt2 S4 2.252(3) . ?
Pt2 Ag1 3.0460(11) . ?
Pt2 Ag2 3.2442(12) . ?
Ag1 S1 2.447(2) . ?
Ag1 S3 2.474(3) . ?
Ag1 Ag2 3.0804(14) . ?
Ag2 S4 2.435(3) . ?
Ag2 S2 2.465(2) . ?
S1 C1 1.762(9) . ?
S2 C2 1.756(9) . ?
S3 C17 1.754(13) . ?
S4 C18 1.77(2) . ?
N1 C11 1.321(12) . ?
N1 C7 1.320(11) . ?
N2 C16 1.330(13) . ?
N2 C12 1.375(13) . ?
N3 C23 1.318(14) . ?
N3 C27 1.364(15) . ?
N4 C32 1.337(17) . ?
N4 C28 1.375(19) . ?
C1 C2 1.367(13) . ?
C1 C6 1.393(13) . ?
C2 C3 1.404(14) . ?
C3 C4 1.363(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.366(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.378(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.338(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.479(15) . ?
C12 C13 1.388(14) . ?
C13 C14 1.363(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.38(2) . ?
C17 C22 1.40(2) . ?
C18 C19 1.393(19) . ?
C19 C20 1.35(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.37(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.48(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.384(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.35(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.438(19) . ?
C28 C29 1.39(2) . ?
C29 C30 1.37(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.35(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.40(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
Pt3 N6 2.066(10) . ?
Pt3 N5 2.073(8) . ?
Pt3 S5 2.260(3) . ?
Pt3 S6 2.267(3) . ?
Pt3 Ag3 3.0043(12) 2 ?
Pt3 Ag3 3.0490(11) . ?
Ag3 S6 2.411(3) . ?
Ag3 S5 2.425(3) 2 ?
Ag3 Pt3 3.0043(12) 2 ?
S5 C33 1.760(12) . ?
S5 Ag3 2.425(3) 2 ?
S6 C34 1.756(14) . ?
N5 C39 1.321(15) . ?
N5 C43 1.321(14) . ?
N6 C48 1.309(16) . ?
N6 C44 1.380(16) . ?
C33 C34 1.366(18) . ?
C33 C38 1.424(18) . ?
C34 C35 1.419(16) . ?
C35 C36 1.39(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.38(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.36(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.388(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.32(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.35(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.416(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.465(19) . ?
C44 C45 1.358(19) . ?
C45 C46 1.32(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.39(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.39(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
S7 O3 1.316(12) . ?
S7 O1 1.375(10) . ?
S7 O2 1.444(15) . ?
S7 C49 1.786(18) . ?
F1 C49 1.23(2) . ?
F2 C49 1.288(19) . ?
F3 C49 1.27(2) . ?
S8 O6 1.413(10) . ?
S8 O4 1.418(10) . ?
S8 O5 1.420(9) . ?
S8 C50 1.808(15) . ?
F4 C50 1.288(18) . ?
F5 C50 1.302(16) . ?
F6 C50 1.310(17) . ?
S9A O7A 1.407(15) . ?
S9A O9A 1.44(2) . ?
S9A O8A 1.458(15) . ?
S9A C51A 1.787(17) . ?
C51A F7A 1.14(4) . ?
C51A F9A 1.356(18) . ?
C51A F8A 1.366(18) . ?
F8A F9A 1.76(4) . ?
S9B O5B 1.404(19) . ?
S9B O6B 1.418(19) . ?
S9B O4B 1.443(17) . ?
S9B C51B 1.789(18) . ?
C51B F8B 1.261(19) . ?
C51B F7B 1.272(19) . ?
C51B F9B 1.273(19) . ?
N7 C56 1.119(15) . ?
C56 C57 1.46(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N2 80.6(3) . . ?
N1 Pt1 S1 95.1(2) . . ?
N2 Pt1 S1 174.6(2) . . ?
N1 Pt1 S2 175.2(2) . . ?
N2 Pt1 S2 94.9(2) . . ?
S1 Pt1 S2 89.18(8) . . ?
N1 Pt1 Ag2 128.62(18) . . ?
N2 Pt1 Ag2 93.1(2) . . ?
S1 Pt1 Ag2 92.20(6) . . ?
S2 Pt1 Ag2 53.10(6) . . ?
N1 Pt1 Ag1 90.57(19) . . ?
N2 Pt1 Ag1 134.4(2) . . ?
S1 Pt1 Ag1 48.52(6) . . ?
S2 Pt1 Ag1 93.87(7) . . ?
Ag2 Pt1 Ag1 58.45(3) . . ?
N3 Pt2 N4 79.0(4) . . ?
N3 Pt2 S3 95.6(3) . . ?
N4 Pt2 S3 174.5(4) . . ?
N3 Pt2 S4 175.6(3) . . ?
N4 Pt2 S4 97.0(4) . . ?
S3 Pt2 S4 88.47(14) . . ?
N3 Pt2 Ag1 91.7(2) . . ?
N4 Pt2 Ag1 127.3(2) . . ?
S3 Pt2 Ag1 53.16(7) . . ?
S4 Pt2 Ag1 92.07(9) . . ?
N3 Pt2 Ag2 132.5(2) . . ?
N4 Pt2 Ag2 90.7(3) . . ?
S3 Pt2 Ag2 93.71(7) . . ?
S4 Pt2 Ag2 48.59(7) . . ?
Ag1 Pt2 Ag2 58.54(3) . . ?
S1 Ag1 S3 172.83(9) . . ?
S1 Ag1 Pt2 128.43(6) . . ?
S3 Ag1 Pt2 46.69(8) . . ?
S1 Ag1 Ag2 87.57(6) . . ?
S3 Ag1 Ag2 93.45(8) . . ?
Pt2 Ag1 Ag2 63.95(3) . . ?
S1 Ag1 Pt1 43.84(5) . . ?
S3 Ag1 Pt1 131.89(8) . . ?
Pt2 Ag1 Pt1 85.21(3) . . ?
Ag2 Ag1 Pt1 57.01(3) . . ?
S4 Ag2 S2 173.01(14) . . ?
S4 Ag2 Pt1 129.07(9) . . ?
S2 Ag2 Pt1 47.26(6) . . ?
S4 Ag2 Ag1 87.81(9) . . ?
S2 Ag2 Ag1 94.56(6) . . ?
Pt1 Ag2 Ag1 64.54(3) . . ?
S4 Ag2 Pt2 43.91(8) . . ?
S2 Ag2 Pt2 133.05(7) . . ?
Pt1 Ag2 Pt2 85.78(3) . . ?
Ag1 Ag2 Pt2 57.51(2) . . ?
C1 S1 Pt1 103.9(3) . . ?
C1 S1 Ag1 104.6(3) . . ?
Pt1 S1 Ag1 87.64(7) . . ?
C2 S2 Pt1 104.0(3) . . ?
C2 S2 Ag2 103.4(3) . . ?
Pt1 S2 Ag2 79.63(8) . . ?
C17 S3 Pt2 105.7(6) . . ?
C17 S3 Ag1 101.0(4) . . ?
Pt2 S3 Ag1 80.15(9) . . ?
C18 S4 Pt2 105.4(5) . . ?
C18 S4 Ag2 101.2(4) . . ?
Pt2 S4 Ag2 87.50(11) . . ?
C11 N1 C7 119.9(9) . . ?
C11 N1 Pt1 114.4(6) . . ?
C7 N1 Pt1 125.5(7) . . ?
C16 N2 C12 119.8(9) . . ?
C16 N2 Pt1 127.6(8) . . ?
C12 N2 Pt1 112.5(7) . . ?
C23 N3 C27 117.1(10) . . ?
C23 N3 Pt2 126.3(8) . . ?
C27 N3 Pt2 116.6(8) . . ?
C32 N4 C28 121.9(15) . . ?
C32 N4 Pt2 124.8(13) . . ?
C28 N4 Pt2 113.3(9) . . ?
C2 C1 C6 120.2(8) . . ?
C2 C1 S1 120.8(7) . . ?
C6 C1 S1 119.0(7) . . ?
C1 C2 C3 119.7(9) . . ?
C1 C2 S2 121.1(7) . . ?
C3 C2 S2 119.1(8) . . ?
C4 C3 C2 118.9(10) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.7(10) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 119.5(11) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 120.0(10) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
N1 C7 C8 121.6(10) . . ?
N1 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 118.7(11) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 118.0(12) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
C11 C10 C9 120.2(11) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N1 C11 C10 121.6(11) . . ?
N1 C11 C12 116.2(8) . . ?
C10 C11 C12 122.1(10) . . ?
N2 C12 C13 120.0(10) . . ?
N2 C12 C11 115.7(9) . . ?
C13 C12 C11 124.3(10) . . ?
C14 C13 C12 120.0(12) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 118.8(11) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C16 120.3(12) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N2 C16 C15 121.0(12) . . ?
N2 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C22 121.9(15) . . ?
C18 C17 S3 120.4(13) . . ?
C22 C17 S3 117.7(13) . . ?
C17 C18 C19 122(2) . . ?
C17 C18 S4 119.6(11) . . ?
C19 C18 S4 118.5(17) . . ?
C20 C19 C18 118(2) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C21 123.5(19) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C20 C21 C22 120(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 115(2) . . ?
C17 C22 H22 122.5 . . ?
C21 C22 H22 122.5 . . ?
N3 C23 C24 124.0(12) . . ?
N3 C23 H23 118.0 . . ?
C24 C23 H23 118.0 . . ?
C25 C24 C23 117.7(13) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C26 C25 C24 120.6(13) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.2(13) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N3 C27 C26 121.3(12) . . ?
N3 C27 C28 114.0(12) . . ?
C26 C27 C28 124.6(13) . . ?
N4 C28 C29 117.8(15) . . ?
N4 C28 C27 117.1(13) . . ?
C29 C28 C27 125.0(16) . . ?
C30 C29 C28 120(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 121(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119(2) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N4 C32 C31 120(2) . . ?
N4 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N6 Pt3 N5 80.0(4) . . ?
N6 Pt3 S5 174.6(3) . . ?
N5 Pt3 S5 95.7(3) . . ?
N6 Pt3 S6 95.5(3) . . ?
N5 Pt3 S6 174.7(3) . . ?
S5 Pt3 S6 88.63(12) . . ?
N6 Pt3 Ag3 123.0(2) . 2 ?
N5 Pt3 Ag3 79.4(2) . 2 ?
S5 Pt3 Ag3 52.57(7) . 2 ?
S6 Pt3 Ag3 100.81(7) . 2 ?
N6 Pt3 Ag3 79.3(2) . . ?
N5 Pt3 Ag3 124.4(2) . . ?
S5 Pt3 Ag3 100.74(7) . . ?
S6 Pt3 Ag3 51.41(7) . . ?
Ag3 Pt3 Ag3 70.14(3) 2 . ?
S6 Ag3 S5 172.45(11) . 2 ?
S6 Ag3 Pt3 127.30(9) . 2 ?
S5 Ag3 Pt3 47.74(8) 2 2 ?
S6 Ag3 Pt3 47.29(7) . . ?
S5 Ag3 Pt3 126.49(8) 2 . ?
Pt3 Ag3 Pt3 109.87(3) 2 . ?
C33 S5 Pt3 104.5(5) . . ?
C33 S5 Ag3 100.4(3) . 2 ?
Pt3 S5 Ag3 79.69(9) . 2 ?
C34 S6 Pt3 104.7(4) . . ?
C34 S6 Ag3 99.3(4) . . ?
Pt3 S6 Ag3 81.29(9) . . ?
C39 N5 C43 120.3(10) . . ?
C39 N5 Pt3 124.8(8) . . ?
C43 N5 Pt3 114.6(8) . . ?
C48 N6 C44 120.8(12) . . ?
C48 N6 Pt3 127.0(10) . . ?
C44 N6 Pt3 112.0(8) . . ?
C34 C33 C38 120.7(12) . . ?
C34 C33 S5 121.2(10) . . ?
C38 C33 S5 118.0(11) . . ?
C33 C34 C35 120.0(14) . . ?
C33 C34 S6 120.2(9) . . ?
C35 C34 S6 119.6(12) . . ?
C36 C35 C34 117.0(16) . . ?
C36 C35 H35 121.5 . . ?
C34 C35 H35 121.5 . . ?
C37 C36 C35 123.2(15) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C38 C37 C36 119.4(17) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C33 119.5(17) . . ?
C37 C38 H38 120.3 . . ?
C33 C38 H38 120.3 . . ?
N5 C39 C40 120.1(14) . . ?
N5 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 121.2(16) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 119.1(13) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C43 119.1(14) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
N5 C43 C42 120.0(13) . . ?
N5 C43 C44 115.7(10) . . ?
C42 C43 C44 124.3(13) . . ?
C45 C44 N6 119.1(15) . . ?
C45 C44 C43 124.0(15) . . ?
N6 C44 C43 116.8(11) . . ?
C46 C45 C44 121.7(18) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 119.4(17) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 119.0(16) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
N6 C48 C47 119.9(16) . . ?
N6 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
O3 S7 O1 129.1(10) . . ?
O3 S7 O2 104.5(12) . . ?
O1 S7 O2 109.0(9) . . ?
O3 S7 C49 106.8(8) . . ?
O1 S7 C49 103.0(8) . . ?
O2 S7 C49 101.3(10) . . ?
F1 C49 F3 105.4(19) . . ?
F1 C49 F2 110(2) . . ?
F3 C49 F2 100.1(15) . . ?
F1 C49 S7 112.7(14) . . ?
F3 C49 S7 109.8(16) . . ?
F2 C49 S7 116.9(11) . . ?
O6 S8 O4 115.1(7) . . ?
O6 S8 O5 113.3(7) . . ?
O4 S8 O5 116.2(7) . . ?
O6 S8 C50 102.6(7) . . ?
O4 S8 C50 103.6(8) . . ?
O5 S8 C50 103.7(7) . . ?
F4 C50 F5 107.6(15) . . ?
F4 C50 F6 107.6(14) . . ?
F5 C50 F6 109.3(13) . . ?
F4 C50 S8 111.5(13) . . ?
F5 C50 S8 109.9(10) . . ?
F6 C50 S8 110.8(11) . . ?
O7A S9A O9A 114.4(13) . . ?
O7A S9A O8A 116.7(13) . . ?
O9A S9A O8A 108.8(12) . . ?
O7A S9A C51A 102.3(13) . . ?
O9A S9A C51A 103.2(12) . . ?
O8A S9A C51A 110.3(13) . . ?
F7A C51A F9A 129(3) . . ?
F7A C51A F8A 111(3) . . ?
F9A C51A F8A 81(2) . . ?
F7A C51A S9A 114(2) . . ?
F9A C51A S9A 108(2) . . ?
F8A C51A S9A 108.1(19) . . ?
C51A F8A F9A 49.4(12) . . ?
C51A F9A F8A 49.9(12) . . ?
O5B S9B O6B 104(3) . . ?
O5B S9B O4B 109(2) . . ?
O6B S9B O4B 114(2) . . ?
O5B S9B C51B 125(2) . . ?
O6B S9B C51B 95(2) . . ?
O4B S9B C51B 109.2(18) . . ?
F8B C51B F7B 108(3) . . ?
F8B C51B F9B 95(2) . . ?
F7B C51B F9B 104(3) . . ?
F8B C51B S9B 119(3) . . ?
F7B C51B S9B 111(3) . . ?
F9B C51B S9B 117(3) . . ?
N7 C56 C57 171(3) . . ?

_refine_diff_density_max         5.610
_refine_diff_density_min         -2.242
_refine_diff_density_rms         0.179



