# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Pt3-C2-Me-PF6-Cs-May11
_database_code_depnum_ccdc_archive 'CCDC 2238719'
loop_
_audit_author_name
_audit_author_address
'Takanori Nishioka'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H42 F12 N12 P2 Pt3 S2'
_chemical_formula_moiety         '(C30 H42 N12 Pt3 S2) 2(F6 P) '
_chemical_formula_weight         1510.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.4330(11)
_cell_length_b                   15.7491(19)
_cell_length_c                   19.3229(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.050(3)
_cell_angle_gamma                90.0000
_cell_volume                     4695.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12969
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.44
_cell_measurement_temperature    193
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.067
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2840.00
_exptl_absorpt_coefficient_mu    9.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_T_max  0.543

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      193
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            47348
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         3.082
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10693
_reflns_number_gt                10143
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.1054
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10693
_refine_ls_number_parameters     589
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0310P)²+68.1746P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.40
_refine_diff_density_min         -2.07
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.25837(2) 0.24639(2) 0.37174(2) 0.03371(8) Uani 1 1 d . . . . .
Pt2 Pt 0.43698(2) 0.25606(2) 0.27375(2) 0.03248(8) Uani 1 1 d . . . . .
Pt3 Pt 0.26930(2) 0.36642(2) 0.25075(2) 0.03446(8) Uani 1 1 d . . . . .
S1 S 0.29100(12) 0.21564(13) 0.25428(10) 0.0354(4) Uani 1 1 d . . . . .
S2 S 0.36486(13) 0.35119(13) 0.34858(10) 0.0354(4) Uani 1 1 d . . . . .
P1 P 0.81469(15) 0.21559(18) 0.52898(15) 0.0511(6) Uani 1 1 d . . . . .
P2 P 0.500000 0.000000 0.500000 0.0408(7) Uani 1 2 d S . P . .
P3 P 0.0725(4) -0.0263(4) 0.1919(3) 0.0582(13) Uani 0.5 1 d . . P . .
F1 F 0.8829(4) 0.1419(4) 0.5152(3) 0.0701(17) Uani 1 1 d . . . . .
F2 F 0.7468(5) 0.2888(6) 0.5420(5) 0.104(3) Uani 1 1 d . . . . .
F3 F 0.8918(4) 0.2790(5) 0.5415(5) 0.092(2) Uani 1 1 d . . . . .
F4 F 0.7381(5) 0.1512(6) 0.5215(5) 0.116(3) Uani 1 1 d . . . . .
F5 F 0.8130(6) 0.2342(6) 0.4495(4) 0.112(3) Uani 1 1 d . . . . .
F6 F 0.8192(5) 0.1936(6) 0.6100(4) 0.100(3) Uani 1 1 d . . . . .
F7 F 0.4205(5) -0.0632(5) 0.4997(4) 0.085(2) Uani 1 1 d . . . . .
F8 F 0.5647(5) -0.0763(5) 0.4935(6) 0.113(3) Uani 1 1 d . . . . .
F9 F 0.4946(6) 0.0024(7) 0.4186(3) 0.107(3) Uani 1 1 d . . . . .
F10 F 0.0319(10) 0.0051(11) 0.1242(8) 0.092(5) Uani 0.5 1 d . . P . .
F11 F 0.1175(10) -0.0632(9) 0.2608(7) 0.080(4) Uani 0.5 1 d . . P . .
F12 F 0.0915(14) -0.1125(14) 0.1567(9) 0.128(7) Uani 0.5 1 d . . P . .
F13 F 0.0552(19) 0.0557(13) 0.2254(13) 0.172(12) Uani 0.5 1 d . . P . .
F14 F 0.1631(10) -0.0004(15) 0.1633(12) 0.156(11) Uani 0.5 1 d . . P . .
F15 F -0.0181(10) -0.0550(14) 0.2164(9) 0.117(7) Uani 0.5 1 d . . P . .
N1 N 0.0793(5) 0.1689(5) 0.3948(4) 0.0475(18) Uani 1 1 d . . . . .
N2 N 0.1761(5) 0.0731(5) 0.3769(4) 0.0460(18) Uani 1 1 d . . . . .
N3 N 0.1444(6) 0.3225(6) 0.4746(4) 0.054(2) Uani 1 1 d . . . . .
N4 N 0.2648(5) 0.2955(5) 0.5263(4) 0.0490(18) Uani 1 1 d . . . . .
N5 N 0.5346(4) 0.2092(4) 0.1497(3) 0.0373(15) Uani 1 1 d . . . . .
N6 N 0.5000(5) 0.0935(4) 0.2013(4) 0.0410(16) Uani 1 1 d . . . . .
N7 N 0.6172(4) 0.3302(5) 0.2498(4) 0.0427(17) Uani 1 1 d . . . . .
N8 N 0.5960(5) 0.3021(5) 0.3576(4) 0.0463(17) Uani 1 1 d . . . . .
N9 N 0.1892(7) 0.4151(6) 0.1109(4) 0.061(2) Uani 1 1 d . . . . .
N10 N 0.1096(5) 0.3266(6) 0.1648(4) 0.053(2) Uani 1 1 d . . . . .
N11 N 0.2755(6) 0.5453(5) 0.2004(5) 0.059(2) Uani 1 1 d . . . . .
N12 N 0.2315(5) 0.5447(5) 0.3053(4) 0.0517(19) Uani 1 1 d . . . . .
C1 C 0.1646(5) 0.1581(6) 0.3817(4) 0.0396(18) Uani 1 1 d . . . . .
C2 C 0.0391(7) 0.0909(8) 0.3973(6) 0.066(3) Uani 1 1 d . . . . .
H2 H -0.020569 0.081178 0.405442 0.079 Uiso 1 1 calc R U . . .
C3 C 0.0989(7) 0.0310(7) 0.3861(5) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.089925 -0.028680 0.384822 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2579(6) 0.0313(6) 0.3650(5) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.305356 0.066102 0.383901 0.061 Uiso 1 1 calc R U . . .
H4B H 0.265574 0.023610 0.315123 0.061 Uiso 1 1 calc R U . . .
H4C H 0.258317 -0.024282 0.387831 0.061 Uiso 1 1 calc R U . . .
C5 C 0.0285(7) 0.2457(8) 0.4083(7) 0.067(3) Uani 1 1 d . . . . .
H5A H -0.005583 0.235994 0.450507 0.081 Uiso 1 1 calc R U . . .
H5B H -0.013122 0.253923 0.369343 0.081 Uiso 1 1 calc R U . . .
C6 C 0.0791(6) 0.3256(7) 0.4178(6) 0.059(3) Uani 1 1 d . . . . .
H6A H 0.108730 0.338717 0.374105 0.071 Uiso 1 1 calc R U . . .
H6B H 0.038248 0.372606 0.426992 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2245(6) 0.2901(5) 0.4648(4) 0.0406(18) Uani 1 1 d . . . . .
C8 C 0.1354(9) 0.3490(9) 0.5416(6) 0.078(4) Uani 1 1 d . . . . .
H8 H 0.085229 0.374014 0.560743 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2103(9) 0.3329(8) 0.5749(6) 0.069(3) Uani 1 1 d . . . . .
H9 H 0.223928 0.344651 0.622086 0.083 Uiso 1 1 calc R U . . .
C10 C 0.3519(8) 0.2669(8) 0.5421(6) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.389813 0.316198 0.549220 0.083 Uiso 1 1 calc R U . . .
H10B H 0.373223 0.232841 0.503503 0.083 Uiso 1 1 calc R U . . .
H10C H 0.351901 0.232291 0.584241 0.083 Uiso 1 1 calc R U . . .
C11 C 0.4899(5) 0.1787(5) 0.2043(4) 0.0338(16) Uani 1 1 d . . . . .
C12 C 0.5702(6) 0.1433(6) 0.1122(5) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.603443 0.148200 0.071502 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5487(6) 0.0706(6) 0.1448(5) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.563950 0.014615 0.131456 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4634(7) 0.0342(6) 0.2510(6) 0.057(3) Uani 1 1 d . . . . .
H14A H 0.407369 0.013520 0.233317 0.068 Uiso 1 1 calc R U . . .
H14B H 0.455337 0.063198 0.295277 0.068 Uiso 1 1 calc R U . . .
H14C H 0.503024 -0.013840 0.257678 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5409(6) 0.2999(5) 0.1355(5) 0.043(2) Uani 1 1 d . . . . .
H15A H 0.486235 0.327878 0.148797 0.051 Uiso 1 1 calc R U . . .
H15B H 0.548129 0.308461 0.085189 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6147(6) 0.3411(6) 0.1735(5) 0.047(2) Uani 1 1 d . . . . .
H16A H 0.669318 0.318385 0.154845 0.056 Uiso 1 1 calc R U . . .
H16B H 0.613122 0.402648 0.163222 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5580(6) 0.2996(5) 0.2936(5) 0.0393(18) Uani 1 1 d . . . . .
C18 C 0.6933(6) 0.3533(6) 0.2864(6) 0.053(2) Uani 1 1 d . . . . .
H18 H 0.744581 0.376504 0.267574 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6791(7) 0.3360(7) 0.3527(6) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.718730 0.345183 0.390211 0.073 Uiso 1 1 calc R U . . .
C20 C 0.5586(7) 0.2711(8) 0.4213(5) 0.063(3) Uani 1 1 d . . . . .
H20A H 0.513803 0.228895 0.410233 0.075 Uiso 1 1 calc R U . . .
H20B H 0.532677 0.318656 0.446283 0.075 Uiso 1 1 calc R U . . .
H20C H 0.604026 0.244994 0.450234 0.075 Uiso 1 1 calc R U . . .
C21 C 0.1853(6) 0.3678(6) 0.1701(4) 0.0419(19) Uani 1 1 d . . . . .
C22 C 0.1136(11) 0.4015(9) 0.0707(7) 0.094(5) Uani 1 1 d . . . . .
H22 H 0.099563 0.427316 0.027548 0.113 Uiso 1 1 calc R U . . .
C23 C 0.0653(10) 0.3456(10) 0.1046(7) 0.084(4) Uani 1 1 d . . . . .
H23 H 0.010851 0.323353 0.089857 0.100 Uiso 1 1 calc R U . . .
C24 C 0.0731(8) 0.2685(9) 0.2159(7) 0.079(4) Uani 1 1 d . . . . .
H24A H 0.101190 0.278300 0.261094 0.095 Uiso 1 1 calc R U . . .
H24B H 0.083110 0.209715 0.201450 0.095 Uiso 1 1 calc R U . . .
H24C H 0.010704 0.278669 0.219298 0.095 Uiso 1 1 calc R U . . .
C25 C 0.2561(13) 0.4729(10) 0.0895(8) 0.111(6) Uani 1 1 d . . . . .
H25A H 0.293164 0.441189 0.057206 0.133 Uiso 1 1 calc R U . . .
H25B H 0.227015 0.518055 0.062049 0.133 Uiso 1 1 calc R U . . .
C26 C 0.3108(10) 0.5129(12) 0.1358(7) 0.104(6) Uani 1 1 d . . . . .
H26A H 0.337681 0.561309 0.111508 0.125 Uiso 1 1 calc R U . . .
H26B H 0.357954 0.472720 0.148046 0.125 Uiso 1 1 calc R U . . .
C27 C 0.2596(6) 0.4925(6) 0.2546(5) 0.044(2) Uani 1 1 d . . . . .
C28 C 0.2582(10) 0.6284(8) 0.2167(8) 0.081(4) Uani 1 1 d . . . . .
H28 H 0.264719 0.676389 0.187453 0.098 Uiso 1 1 calc R U . . .
C29 C 0.2302(9) 0.6285(7) 0.2822(8) 0.079(4) Uani 1 1 d . . . . .
H29 H 0.212784 0.676779 0.307924 0.094 Uiso 1 1 calc R U . . .
C30 C 0.2036(8) 0.5169(7) 0.3735(6) 0.069(3) Uani 1 1 d . . . . .
H30A H 0.221221 0.457727 0.380967 0.083 Uiso 1 1 calc R U . . .
H30B H 0.140443 0.521286 0.375955 0.083 Uiso 1 1 calc R U . . .
H30C H 0.230551 0.552885 0.409182 0.083 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C7 2.004(8) . ?
Pt1 C1 2.019(8) . ?
Pt1 S2 2.377(2) . ?
Pt1 S1 2.384(2) . ?
Pt1 Pt3 3.0136(5) . ?
Pt2 C11 1.998(8) . ?
Pt2 C17 2.021(9) . ?
Pt2 S1 2.364(2) . ?
Pt2 S2 2.3734(19) . ?
Pt2 Pt3 3.1421(5) . ?
Pt3 C27 1.993(9) . ?
Pt3 C21 2.009(9) . ?
Pt3 S2 2.388(2) . ?
Pt3 S1 2.399(2) . ?
P1 F4 1.562(8) . ?
P1 F5 1.563(8) . ?
P1 F3 1.569(7) . ?
P1 F2 1.581(7) . ?
P1 F1 1.593(6) . ?
P1 F6 1.604(8) . ?
P2 F8 1.568(7) . ?
P2 F8 1.568(7) 3_656 ?
P2 F9 1.574(7) . ?
P2 F9 1.574(7) 3_656 ?
P2 F7 1.580(6) 3_656 ?
P2 F7 1.580(6) . ?
P3 F13 1.47(2) . ?
P3 F10 1.522(15) . ?
P3 F12 1.549(19) . ?
P3 F15 1.552(17) . ?
P3 F14 1.567(16) . ?
P3 F11 1.601(14) . ?
N1 C1 1.357(10) . ?
N1 C2 1.378(13) . ?
N1 C5 1.466(13) . ?
N2 C1 1.353(11) . ?
N2 C3 1.379(11) . ?
N2 C4 1.446(11) . ?
N3 C7 1.352(11) . ?
N3 C8 1.369(13) . ?
N3 C6 1.477(13) . ?
N4 C7 1.334(11) . ?
N4 C9 1.402(13) . ?
N4 C10 1.446(13) . ?
N5 C11 1.359(10) . ?
N5 C12 1.385(11) . ?
N5 C15 1.459(10) . ?
N6 C11 1.353(10) . ?
N6 C13 1.385(11) . ?
N6 C14 1.460(11) . ?
N7 C17 1.345(11) . ?
N7 C18 1.408(12) . ?
N7 C16 1.485(12) . ?
N8 C17 1.359(11) . ?
N8 C19 1.394(12) . ?
N8 C20 1.453(12) . ?
N9 C21 1.368(12) . ?
N9 C22 1.405(16) . ?
N9 C25 1.442(17) . ?
N10 C21 1.339(12) . ?
N10 C23 1.372(15) . ?
N10 C24 1.465(15) . ?
N11 C27 1.362(11) . ?
N11 C28 1.374(15) . ?
N11 C26 1.462(16) . ?
N12 C27 1.356(12) . ?
N12 C29 1.394(13) . ?
N12 C30 1.460(13) . ?
C2 C3 1.340(16) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.491(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.338(17) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.350(13) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.490(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.332(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.33(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.37(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C29 1.344(19) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Pt1 C1 87.2(4) . . ?
C7 Pt1 S2 97.1(3) . . ?
C1 Pt1 S2 174.5(2) . . ?
C7 Pt1 S1 170.9(2) . . ?
C1 Pt1 S1 96.6(2) . . ?
S2 Pt1 S1 78.63(7) . . ?
C7 Pt1 Pt3 120.0(2) . . ?
C1 Pt1 Pt3 123.8(2) . . ?
S2 Pt1 Pt3 50.94(5) . . ?
S1 Pt1 Pt3 51.17(5) . . ?
C11 Pt2 C17 87.0(3) . . ?
C11 Pt2 S1 97.4(2) . . ?
C17 Pt2 S1 175.3(2) . . ?
C11 Pt2 S2 174.9(2) . . ?
C17 Pt2 S2 96.4(2) . . ?
S1 Pt2 S2 79.10(7) . . ?
C11 Pt2 Pt3 126.0(2) . . ?
C17 Pt2 Pt3 126.5(2) . . ?
S1 Pt2 Pt3 49.20(5) . . ?
S2 Pt2 Pt3 48.91(5) . . ?
C27 Pt3 C21 88.3(4) . . ?
C27 Pt3 S2 96.7(3) . . ?
C21 Pt3 S2 174.5(3) . . ?
C27 Pt3 S1 174.8(3) . . ?
C21 Pt3 S1 96.9(3) . . ?
S2 Pt3 S1 78.12(7) . . ?
C27 Pt3 Pt1 126.2(3) . . ?
C21 Pt3 Pt1 124.3(3) . . ?
S2 Pt3 Pt1 50.62(5) . . ?
S1 Pt3 Pt1 50.72(5) . . ?
C27 Pt3 Pt2 127.5(3) . . ?
C21 Pt3 Pt2 129.3(2) . . ?
S2 Pt3 Pt2 48.51(5) . . ?
S1 Pt3 Pt2 48.26(5) . . ?
Pt1 Pt3 Pt2 66.482(11) . . ?
Pt2 S1 Pt1 90.64(7) . . ?
Pt2 S1 Pt3 82.54(6) . . ?
Pt1 S1 Pt3 78.12(6) . . ?
Pt2 S2 Pt1 90.57(7) . . ?
Pt2 S2 Pt3 82.58(6) . . ?
Pt1 S2 Pt3 78.45(6) . . ?
F4 P1 F5 91.8(6) . . ?
F4 P1 F3 176.4(6) . . ?
F5 P1 F3 91.8(6) . . ?
F4 P1 F2 89.2(5) . . ?
F5 P1 F2 91.2(5) . . ?
F3 P1 F2 90.8(4) . . ?
F4 P1 F1 90.7(4) . . ?
F5 P1 F1 88.4(4) . . ?
F3 P1 F1 89.3(4) . . ?
F2 P1 F1 179.5(5) . . ?
F4 P1 F6 88.3(5) . . ?
F5 P1 F6 177.7(5) . . ?
F3 P1 F6 88.1(5) . . ?
F2 P1 F6 91.1(5) . . ?
F1 P1 F6 89.4(4) . . ?
F8 P2 F8 180.0(4) . 3_656 ?
F8 P2 F9 87.7(5) . . ?
F8 P2 F9 92.3(5) 3_656 . ?
F8 P2 F9 92.3(5) . 3_656 ?
F8 P2 F9 87.7(5) 3_656 3_656 ?
F9 P2 F9 180.0 . 3_656 ?
F8 P2 F7 89.3(4) . 3_656 ?
F8 P2 F7 90.7(4) 3_656 3_656 ?
F9 P2 F7 90.9(4) . 3_656 ?
F9 P2 F7 89.1(4) 3_656 3_656 ?
F8 P2 F7 90.7(4) . . ?
F8 P2 F7 89.3(4) 3_656 . ?
F9 P2 F7 89.1(4) . . ?
F9 P2 F7 90.9(4) 3_656 . ?
F7 P2 F7 180.0 3_656 . ?
F13 P3 F10 91.1(11) . . ?
F13 P3 F12 179.6(14) . . ?
F10 P3 F12 89.1(10) . . ?
F13 P3 F15 87.1(15) . . ?
F10 P3 F15 89.8(9) . . ?
F12 P3 F15 93.3(13) . . ?
F13 P3 F14 95.6(16) . . ?
F10 P3 F14 88.2(9) . . ?
F12 P3 F14 84.0(14) . . ?
F15 P3 F14 176.7(14) . . ?
F13 P3 F11 91.8(10) . . ?
F10 P3 F11 177.0(10) . . ?
F12 P3 F11 87.9(9) . . ?
F15 P3 F11 91.1(9) . . ?
F14 P3 F11 90.6(9) . . ?
C1 N1 C2 109.4(8) . . ?
C1 N1 C5 131.3(8) . . ?
C2 N1 C5 119.2(8) . . ?
C1 N2 C3 110.6(8) . . ?
C1 N2 C4 125.3(7) . . ?
C3 N2 C4 124.1(8) . . ?
C7 N3 C8 110.9(9) . . ?
C7 N3 C6 121.4(8) . . ?
C8 N3 C6 127.7(9) . . ?
C7 N4 C9 110.4(9) . . ?
C7 N4 C10 125.8(8) . . ?
C9 N4 C10 123.8(9) . . ?
C11 N5 C12 110.7(7) . . ?
C11 N5 C15 121.9(7) . . ?
C12 N5 C15 127.4(7) . . ?
C11 N6 C13 110.9(7) . . ?
C11 N6 C14 124.1(7) . . ?
C13 N6 C14 125.0(8) . . ?
C17 N7 C18 110.3(8) . . ?
C17 N7 C16 131.3(7) . . ?
C18 N7 C16 118.4(7) . . ?
C17 N8 C19 109.4(8) . . ?
C17 N8 C20 126.1(8) . . ?
C19 N8 C20 124.5(9) . . ?
C21 N9 C22 109.3(11) . . ?
C21 N9 C25 128.7(11) . . ?
C22 N9 C25 122.0(12) . . ?
C21 N10 C23 112.2(11) . . ?
C21 N10 C24 126.6(9) . . ?
C23 N10 C24 121.1(11) . . ?
C27 N11 C28 111.5(10) . . ?
C27 N11 C26 121.2(10) . . ?
C28 N11 C26 127.2(11) . . ?
C27 N12 C29 110.1(9) . . ?
C27 N12 C30 125.0(8) . . ?
C29 N12 C30 124.8(10) . . ?
N2 C1 N1 105.5(8) . . ?
N2 C1 Pt1 125.4(6) . . ?
N1 C1 Pt1 129.1(7) . . ?
C3 C2 N1 108.1(9) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
C2 C3 N2 106.3(10) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 116.0(8) . . ?
N1 C5 H5A 108.3 . . ?
C6 C5 H5A 108.3 . . ?
N1 C5 H5B 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
N3 C6 C5 114.3(9) . . ?
N3 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N4 C7 N3 105.3(7) . . ?
N4 C7 Pt1 134.1(7) . . ?
N3 C7 Pt1 120.6(7) . . ?
C9 C8 N3 107.2(10) . . ?
C9 C8 H8 126.4 . . ?
N3 C8 H8 126.4 . . ?
C8 C9 N4 106.3(10) . . ?
C8 C9 H9 126.9 . . ?
N4 C9 H9 126.9 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 N5 104.8(7) . . ?
N6 C11 Pt2 133.0(6) . . ?
N5 C11 Pt2 121.8(6) . . ?
C13 C12 N5 106.7(7) . . ?
C13 C12 H12 126.6 . . ?
N5 C12 H12 126.6 . . ?
C12 C13 N6 106.8(8) . . ?
C12 C13 H13 126.6 . . ?
N6 C13 H13 126.6 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 112.8(8) . . ?
N5 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N5 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N7 C16 C15 116.4(7) . . ?
N7 C16 H16A 108.2 . . ?
C15 C16 H16A 108.2 . . ?
N7 C16 H16B 108.2 . . ?
C15 C16 H16B 108.2 . . ?
H16A C16 H16B 107.3 . . ?
N7 C17 N8 106.0(8) . . ?
N7 C17 Pt2 129.6(7) . . ?
N8 C17 Pt2 124.4(6) . . ?
C19 C18 N7 106.2(9) . . ?
C19 C18 H18 126.9 . . ?
N7 C18 H18 126.9 . . ?
C18 C19 N8 108.1(9) . . ?
C18 C19 H19 126.0 . . ?
N8 C19 H19 126.0 . . ?
N8 C20 H20A 109.5 . . ?
N8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N10 C21 N9 104.6(8) . . ?
N10 C21 Pt3 127.1(7) . . ?
N9 C21 Pt3 128.1(7) . . ?
C23 C22 N9 107.2(11) . . ?
C23 C22 H22 126.4 . . ?
N9 C22 H22 126.4 . . ?
C22 C23 N10 106.7(12) . . ?
C22 C23 H23 126.7 . . ?
N10 C23 H23 126.7 . . ?
N10 C24 H24A 109.5 . . ?
N10 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N10 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N9 122.6(12) . . ?
C26 C25 H25A 106.7 . . ?
N9 C25 H25A 106.7 . . ?
C26 C25 H25B 106.7 . . ?
N9 C25 H25B 106.7 . . ?
H25A C25 H25B 106.6 . . ?
C25 C26 N11 118.8(13) . . ?
C25 C26 H26A 107.6 . . ?
N11 C26 H26A 107.6 . . ?
C25 C26 H26B 107.6 . . ?
N11 C26 H26B 107.6 . . ?
H26A C26 H26B 107.0 . . ?
N12 C27 N11 104.5(8) . . ?
N12 C27 Pt3 130.9(7) . . ?
N11 C27 Pt3 124.4(7) . . ?
C29 C28 N11 106.5(10) . . ?
C29 C28 H28 126.8 . . ?
N11 C28 H28 126.8 . . ?
C28 C29 N12 107.3(11) . . ?
C28 C29 H29 126.3 . . ?
N12 C29 H29 126.3 . . ?
N12 C30 H30A 109.5 . . ?
N12 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N12 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 0.6(10) . . . . ?
C4 N2 C1 N1 -178.3(9) . . . . ?
C3 N2 C1 Pt1 -179.9(7) . . . . ?
C4 N2 C1 Pt1 1.2(13) . . . . ?
C2 N1 C1 N2 -0.5(10) . . . . ?
C5 N1 C1 N2 176.9(10) . . . . ?
C2 N1 C1 Pt1 180.0(7) . . . . ?
C5 N1 C1 Pt1 -2.6(15) . . . . ?
C1 N1 C2 C3 0.3(12) . . . . ?
C5 N1 C2 C3 -177.5(10) . . . . ?
N1 C2 C3 N2 0.1(12) . . . . ?
C1 N2 C3 C2 -0.4(12) . . . . ?
C4 N2 C3 C2 178.5(9) . . . . ?
C1 N1 C5 C6 -8.2(17) . . . . ?
C2 N1 C5 C6 169.0(10) . . . . ?
C7 N3 C6 C5 84.6(12) . . . . ?
C8 N3 C6 C5 -94.7(13) . . . . ?
N1 C5 C6 N3 -57.9(13) . . . . ?
C9 N4 C7 N3 -1.2(11) . . . . ?
C10 N4 C7 N3 178.7(10) . . . . ?
C9 N4 C7 Pt1 179.5(8) . . . . ?
C10 N4 C7 Pt1 -0.7(16) . . . . ?
C8 N3 C7 N4 0.9(12) . . . . ?
C6 N3 C7 N4 -178.5(9) . . . . ?
C8 N3 C7 Pt1 -179.6(8) . . . . ?
C6 N3 C7 Pt1 0.9(13) . . . . ?
C7 N3 C8 C9 -0.3(15) . . . . ?
C6 N3 C8 C9 179.1(11) . . . . ?
N3 C8 C9 N4 -0.4(15) . . . . ?
C7 N4 C9 C8 1.0(14) . . . . ?
C10 N4 C9 C8 -178.8(11) . . . . ?
C13 N6 C11 N5 -1.4(10) . . . . ?
C14 N6 C11 N5 179.2(8) . . . . ?
C13 N6 C11 Pt2 -174.3(7) . . . . ?
C14 N6 C11 Pt2 6.3(13) . . . . ?
C12 N5 C11 N6 1.5(9) . . . . ?
C15 N5 C11 N6 -178.8(7) . . . . ?
C12 N5 C11 Pt2 175.4(6) . . . . ?
C15 N5 C11 Pt2 -4.8(11) . . . . ?
C11 N5 C12 C13 -1.1(10) . . . . ?
C15 N5 C12 C13 179.2(8) . . . . ?
N5 C12 C13 N6 0.2(11) . . . . ?
C11 N6 C13 C12 0.7(11) . . . . ?
C14 N6 C13 C12 -179.9(9) . . . . ?
C11 N5 C15 C16 87.1(9) . . . . ?
C12 N5 C15 C16 -93.2(10) . . . . ?
C17 N7 C16 C15 -11.0(14) . . . . ?
C18 N7 C16 C15 167.9(8) . . . . ?
N5 C15 C16 N7 -55.2(10) . . . . ?
C18 N7 C17 N8 -0.7(10) . . . . ?
C16 N7 C17 N8 178.3(8) . . . . ?
C18 N7 C17 Pt2 -179.9(6) . . . . ?
C16 N7 C17 Pt2 -1.0(14) . . . . ?
C19 N8 C17 N7 0.9(10) . . . . ?
C20 N8 C17 N7 -176.5(9) . . . . ?
C19 N8 C17 Pt2 -179.8(7) . . . . ?
C20 N8 C17 Pt2 2.8(13) . . . . ?
C17 N7 C18 C19 0.1(11) . . . . ?
C16 N7 C18 C19 -179.0(8) . . . . ?
N7 C18 C19 N8 0.5(11) . . . . ?
C17 N8 C19 C18 -0.9(12) . . . . ?
C20 N8 C19 C18 176.6(10) . . . . ?
C23 N10 C21 N9 0.1(11) . . . . ?
C24 N10 C21 N9 -178.5(10) . . . . ?
C23 N10 C21 Pt3 176.0(8) . . . . ?
C24 N10 C21 Pt3 -2.6(14) . . . . ?
C22 N9 C21 N10 0.6(11) . . . . ?
C25 N9 C21 N10 179.0(11) . . . . ?
C22 N9 C21 Pt3 -175.3(8) . . . . ?
C25 N9 C21 Pt3 3.2(16) . . . . ?
C21 N9 C22 C23 -1.1(14) . . . . ?
C25 N9 C22 C23 -179.6(12) . . . . ?
N9 C22 C23 N10 1.1(15) . . . . ?
C21 N10 C23 C22 -0.8(14) . . . . ?
C24 N10 C23 C22 178.0(11) . . . . ?
C21 N9 C25 C26 -25(2) . . . . ?
C22 N9 C25 C26 153.4(17) . . . . ?
N9 C25 C26 N11 -40(3) . . . . ?
C27 N11 C26 C25 79(2) . . . . ?
C28 N11 C26 C25 -104.6(19) . . . . ?
C29 N12 C27 N11 0.2(12) . . . . ?
C30 N12 C27 N11 178.0(10) . . . . ?
C29 N12 C27 Pt3 -175.4(8) . . . . ?
C30 N12 C27 Pt3 2.5(15) . . . . ?
C28 N11 C27 N12 0.1(12) . . . . ?
C26 N11 C27 N12 177.4(11) . . . . ?
C28 N11 C27 Pt3 176.1(8) . . . . ?
C26 N11 C27 Pt3 -6.7(15) . . . . ?
C27 N11 C28 C29 -0.4(15) . . . . ?
C26 N11 C28 C29 -177.4(13) . . . . ?
N11 C28 C29 N12 0.5(16) . . . . ?
C27 N12 C29 C28 -0.4(15) . . . . ?
C30 N12 C29 C28 -178.3(11) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_4-Pt-C1C1C3-PF6-SQ
_database_code_depnum_ccdc_archive 'CCDC 2238722'
loop_
_audit_author_name
_audit_author_address
'Takanori Nishioka'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C29 H40 N12 Pt3 S2) 2(F6 P) 1.50[C H4 O]'
_chemical_formula_sum            'C30.50 H46 F12 N12 O1.50 P2 Pt3 S2'
_chemical_formula_weight         1544.12

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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                   12.4809(2)
_cell_length_b                   14.6151(5)
_cell_length_c                   15.70520(10)
_cell_angle_alpha                77.649(18)
_cell_angle_beta                 66.585(13)
_cell_angle_gamma                77.483(17)
_cell_volume                     2540.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7109
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.42

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_F_000             1458
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    8.469
_shelx_estimated_absorpt_T_min   0.386
_shelx_estimated_absorpt_T_max   0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            32367
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.001
_diffrn_reflns_theta_max         27.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11397
_reflns_number_gt                10118
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_publication_material  'CrystalStructure 4.3'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+7.5237P] 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         11397
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Pt1 Pt 0.35236(2) 0.73583(2) 0.43384(2) 0.03326(7) Uani 1 1 d . . . . .
Pt2 Pt 0.43980(2) 0.80704(2) 0.21802(2) 0.03186(7) Uani 1 1 d . . . . .
Pt3 Pt 0.33085(2) 0.95632(2) 0.36693(2) 0.03017(7) Uani 1 1 d . . . . .
S1 S 0.49608(12) 0.83514(12) 0.33682(11) 0.0338(3) Uani 1 1 d . . . . .
S2 S 0.25326(12) 0.83617(12) 0.33927(11) 0.0341(3) Uani 1 1 d . . . . .
P1 P 0.11733(16) 0.85508(16) 0.83550(14) 0.0483(5) Uani 1 1 d . . . . .
P2 P 0.2917(3) 0.4475(3) 0.1961(2) 0.1025(11) Uani 1 1 d . . . . .
F1 F 0.2301(4) 0.7770(4) 0.8344(4) 0.0664(13) Uani 1 1 d . . . . .
F2 F 0.0053(5) 0.9298(4) 0.8373(5) 0.098(2) Uani 1 1 d . . . . .
F3 F 0.1821(5) 0.9335(4) 0.8421(5) 0.0887(18) Uani 1 1 d . . . . .
F4 F 0.0534(4) 0.7740(4) 0.8294(4) 0.0713(14) Uani 1 1 d . . . . .
F5 F 0.1714(5) 0.8741(4) 0.7240(3) 0.0819(16) Uani 1 1 d . . . . .
F6 F 0.0645(5) 0.8321(5) 0.9463(4) 0.093(2) Uani 1 1 d . . . . .
F7 F 0.375(2) 0.4921(19) 0.0923(13) 0.147(4) Uani 0.5 1 d . . P . .
F7B F 0.303(2) 0.4851(19) 0.0910(13) 0.147(4) Uani 0.5 1 d . . P . .
F8 F 0.260(3) 0.3725(12) 0.3077(11) 0.147(4) Uani 0.5 1 d . . P . .
F8B F 0.233(3) 0.4288(12) 0.3047(11) 0.147(4) Uani 0.5 1 d . . P . .
F9 F 0.3589(15) 0.3426(17) 0.1592(16) 0.143(3) Uani 0.5 1 d . . P . .
F9B F 0.4264(16) 0.3914(16) 0.1883(12) 0.153(4) Uani 0.5 1 d . . P . .
F10 F 0.2380(15) 0.5689(15) 0.1943(13) 0.143(3) Uani 0.5 1 d . . P . .
F10B F 0.1667(16) 0.4971(17) 0.2377(14) 0.153(4) Uani 0.5 1 d . . P . .
F11 F 0.3760(15) 0.4769(16) 0.2234(16) 0.143(3) Uani 0.5 1 d . . P . .
F11B F 0.3316(18) 0.5206(17) 0.2341(15) 0.153(4) Uani 0.5 1 d . . P . .
F12 F 0.1834(14) 0.4091(14) 0.1900(13) 0.143(3) Uani 0.5 1 d . . P . .
F12B F 0.2977(17) 0.3611(18) 0.1699(15) 0.153(4) Uani 0.5 1 d . . P . .
N1 N 0.3913(6) 0.6342(4) 0.6050(5) 0.0510(16) Uani 1 1 d . . . . .
N2 N 0.5563(5) 0.6124(4) 0.4881(5) 0.0551(17) Uani 1 1 d . . . . .
N3 N 0.1970(5) 0.6395(4) 0.6116(4) 0.0442(14) Uani 1 1 d . . . . .
N4 N 0.1433(5) 0.6221(4) 0.5027(5) 0.0468(15) Uani 1 1 d . . . . .
N5 N 0.6299(5) 0.7074(4) 0.0694(4) 0.0394(13) Uani 1 1 d . . . . .
N6 N 0.7028(5) 0.8162(4) 0.0912(4) 0.0423(13) Uani 1 1 d . . . . .
N7 N 0.4384(5) 0.7096(4) 0.0713(4) 0.0387(13) Uani 1 1 d . . . . .
N8 N 0.2925(5) 0.8220(5) 0.0950(4) 0.0496(15) Uani 1 1 d . . . . .
N9 N 0.3887(5) 1.0803(4) 0.4701(4) 0.0460(14) Uani 1 1 d . . . . .
N10 N 0.4712(5) 1.1173(4) 0.3217(4) 0.0426(13) Uani 1 1 d . . . . .
N11 N 0.1049(5) 1.0750(4) 0.4729(4) 0.0445(14) Uani 1 1 d . . . . .
N12 N 0.1518(5) 1.1149(4) 0.3238(4) 0.0418(13) Uani 1 1 d . . . . .
C1 C 0.4426(6) 0.6570(5) 0.5107(6) 0.0441(17) Uani 1 1 d . . . . .
C2 C 0.4708(10) 0.5754(6) 0.6429(8) 0.073(3) Uani 1 1 d . . . . .
H2 H 0.455905 0.549934 0.706847 0.087 Uiso 1 1 calc R U . . .
C3 C 0.5731(10) 0.5628(6) 0.5692(9) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.644717 0.526214 0.572042 0.096 Uiso 1 1 calc R U . . .
C4 C 0.6461(7) 0.6157(6) 0.3935(7) 0.071(3) Uani 1 1 d . . . . .
H4A H 0.702368 0.556952 0.388852 0.085 Uiso 1 1 calc R U . . .
H4B H 0.687844 0.669718 0.380041 0.085 Uiso 1 1 calc R U . . .
H4C H 0.608145 0.622545 0.348013 0.085 Uiso 1 1 calc R U . . .
C5 C 0.2665(7) 0.6650(5) 0.6557(5) 0.0480(17) Uani 1 1 d . . . . .
H5A H 0.243248 0.634285 0.721825 0.058 Uiso 1 1 calc R U . . .
H5B H 0.252079 0.734397 0.655039 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2217(6) 0.6625(5) 0.5170(5) 0.0396(15) Uani 1 1 d . . . . .
C7 C 0.1034(7) 0.5875(5) 0.6535(7) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.069504 0.563661 0.718153 0.068 Uiso 1 1 calc R U . . .
C8 C 0.0709(7) 0.5778(6) 0.5864(7) 0.062(2) Uani 1 1 d . . . . .
H8 H 0.008374 0.545727 0.594123 0.074 Uiso 1 1 calc R U . . .
C9 C 0.1382(8) 0.6219(7) 0.4124(7) 0.070(3) Uani 1 1 d . . . . .
H9A H 0.205265 0.649199 0.362810 0.084 Uiso 1 1 calc R U . . .
H9B H 0.064335 0.659627 0.409374 0.084 Uiso 1 1 calc R U . . .
H9C H 0.141586 0.556689 0.403932 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6028(5) 0.7764(5) 0.1239(4) 0.0345(14) Uani 1 1 d . . . . .
C11 C 0.7439(6) 0.7042(6) 0.0037(5) 0.0494(18) Uani 1 1 d . . . . .
H11 H 0.781810 0.662651 -0.042134 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7902(6) 0.7721(6) 0.0183(5) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.867930 0.787070 -0.015100 0.066 Uiso 1 1 calc R U . . .
C13 C 0.7191(6) 0.8965(6) 0.1248(6) 0.056(2) Uani 1 1 d . . . . .
H13A H 0.735532 0.874001 0.182463 0.067 Uiso 1 1 calc R U . . .
H13B H 0.647116 0.943018 0.137669 0.067 Uiso 1 1 calc R U . . .
H13C H 0.785489 0.925998 0.076866 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5431(5) 0.6490(5) 0.0798(5) 0.0382(15) Uani 1 1 d . . . . .
H14A H 0.576714 0.606942 0.030846 0.046 Uiso 1 1 calc R U . . .
H14B H 0.522392 0.608999 0.141850 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3815(5) 0.7787(5) 0.1255(4) 0.0350(14) Uani 1 1 d . . . . .
C16 C 0.3863(7) 0.7078(7) 0.0086(5) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.410008 0.664947 -0.035574 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2955(7) 0.7789(6) 0.0231(6) 0.056(2) Uani 1 1 d . . . . .
H17 H 0.242907 0.796481 -0.009800 0.068 Uiso 1 1 calc R U . . .
C18 C 0.2080(8) 0.9048(7) 0.1278(7) 0.076(3) Uani 1 1 d . . . . .
H18A H 0.241337 0.940339 0.155223 0.092 Uiso 1 1 calc R U . . .
H18B H 0.134897 0.884364 0.175321 0.092 Uiso 1 1 calc R U . . .
H18C H 0.191042 0.945240 0.074914 0.092 Uiso 1 1 calc R U . . .
C19 C 0.4055(5) 1.0551(5) 0.3871(5) 0.0357(14) Uani 1 1 d . . . . .
C20 C 0.4423(8) 1.1569(6) 0.4563(6) 0.061(2) Uani 1 1 d . . . . .
H20 H 0.441609 1.188362 0.503643 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4968(8) 1.1799(6) 0.3626(7) 0.061(2) Uani 1 1 d . . . . .
H21 H 0.543269 1.229302 0.331366 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5107(7) 1.1201(6) 0.2200(5) 0.0530(19) Uani 1 1 d . . . . .
H22A H 0.492100 1.064143 0.206780 0.064 Uiso 1 1 calc R U . . .
H22B H 0.596138 1.120705 0.191591 0.064 Uiso 1 1 calc R U . . .
H22C H 0.470256 1.177423 0.193813 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3198(8) 1.0334(6) 0.5643(5) 0.057(2) Uani 1 1 d . . . . .
H23A H 0.352343 1.041363 0.609885 0.069 Uiso 1 1 calc R U . . .
H23B H 0.329944 0.964680 0.562243 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1858(8) 1.0723(6) 0.5995(6) 0.060(2) Uani 1 1 d . . . . .
H24A H 0.176643 1.141592 0.579361 0.072 Uiso 1 1 calc R U . . .
H24B H 0.154643 1.061739 0.668851 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1074(8) 1.0294(6) 0.5660(5) 0.060(2) Uani 1 1 d . . . . .
H25A H 0.137111 0.961101 0.563680 0.072 Uiso 1 1 calc R U . . .
H25B H 0.025733 1.035271 0.612779 0.072 Uiso 1 1 calc R U . . .
C26 C 0.1855(5) 1.0530(5) 0.3890(4) 0.0343(13) Uani 1 1 d . . . . .
C27 C 0.0212(7) 1.1502(6) 0.4600(6) 0.059(2) Uani 1 1 d . . . . .
H27 H -0.044254 1.178423 0.507931 0.071 Uiso 1 1 calc R U . . .
C28 C 0.0498(7) 1.1757(6) 0.3673(6) 0.063(2) Uani 1 1 d . . . . .
H28 H 0.008618 1.225495 0.337099 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2116(7) 1.1217(6) 0.2236(5) 0.0502(18) Uani 1 1 d . . . . .
H29A H 0.274842 1.067931 0.208491 0.060 Uiso 1 1 calc R U . . .
H29B H 0.245336 1.180932 0.199519 0.060 Uiso 1 1 calc R U . . .
H29C H 0.155196 1.121004 0.194727 0.060 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
Pt1 C1 1.994(7) . ?
Pt1 C6 1.995(7) . ?
Pt1 S2 2.3724(17) . ?
Pt1 S1 2.3781(17) . ?
Pt1 Pt2 3.1314(6) . ?
Pt1 Pt3 3.1561(5) . ?
Pt2 C10 2.006(6) . ?
Pt2 C15 2.010(6) . ?
Pt2 S2 2.3710(15) . ?
Pt2 S1 2.3744(15) . ?
Pt2 Pt3 3.2324(7) . ?
Pt3 C26 2.001(6) . ?
Pt3 C19 2.016(6) . ?
Pt3 S2 2.3683(16) . ?
Pt3 S1 2.3693(16) . ?
P1 F2 1.571(5) . ?
P1 F3 1.581(5) . ?
P1 F6 1.584(6) . ?
P1 F5 1.592(5) . ?
P1 F4 1.603(5) . ?
P1 F1 1.605(5) . ?
P2 F12B 1.39(2) . ?
P2 F11 1.45(2) . ?
P2 F10B 1.513(17) . ?
P2 F8B 1.555(16) . ?
P2 F11B 1.58(2) . ?
P2 F7B 1.58(2) . ?
P2 F12 1.614(17) . ?
P2 F7 1.628(19) . ?
P2 F9B 1.672(19) . ?
P2 F9 1.68(2) . ?
P2 F10 1.75(2) . ?
P2 F8 1.802(16) . ?
F7 F7B 0.93(3) . ?
F8 F8B 0.82(2) . ?
F8B F10B 1.64(3) . ?
F9 F12B 0.72(2) . ?
F9 F9B 1.46(3) . ?
F9B F11 1.39(2) . ?
F10 F10B 1.41(3) . ?
F10 F11B 1.51(3) . ?
F10B F12 1.56(2) . ?
F11 F11B 0.75(2) . ?
F12 F12B 1.39(2) . ?
N1 C1 1.356(10) . ?
N1 C2 1.399(9) . ?
N1 C5 1.459(10) . ?
N2 C1 1.364(9) . ?
N2 C3 1.393(12) . ?
N2 C4 1.462(11) . ?
N3 C6 1.372(9) . ?
N3 C7 1.391(9) . ?
N3 C5 1.449(9) . ?
N4 C6 1.355(8) . ?
N4 C8 1.383(11) . ?
N4 C9 1.445(11) . ?
N5 C10 1.362(8) . ?
N5 C11 1.384(8) . ?
N5 C14 1.458(8) . ?
N6 C10 1.356(8) . ?
N6 C12 1.391(9) . ?
N6 C13 1.466(9) . ?
N7 C15 1.351(8) . ?
N7 C16 1.386(9) . ?
N7 C14 1.448(8) . ?
N8 C15 1.361(8) . ?
N8 C17 1.393(9) . ?
N8 C18 1.456(10) . ?
N9 C19 1.354(8) . ?
N9 C20 1.362(10) . ?
N9 C23 1.485(10) . ?
N10 C19 1.345(9) . ?
N10 C21 1.376(9) . ?
N10 C22 1.465(9) . ?
N11 C26 1.357(8) . ?
N11 C27 1.383(9) . ?
N11 C25 1.481(9) . ?
N12 C26 1.351(8) . ?
N12 C28 1.398(9) . ?
N12 C29 1.440(9) . ?
C2 C3 1.349(15) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.312(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.350(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C17 1.342(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.355(12) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.553(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.563(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 C28 1.341(11) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C6 85.3(3) . . ?
C1 Pt1 S2 176.6(2) . . ?
C6 Pt1 S2 97.96(19) . . ?
C1 Pt1 S1 98.0(2) . . ?
C6 Pt1 S1 175.12(18) . . ?
S2 Pt1 S1 78.71(5) . . ?
C1 Pt1 Pt2 129.5(2) . . ?
C6 Pt1 Pt2 131.18(19) . . ?
S2 Pt1 Pt2 48.67(4) . . ?
S1 Pt1 Pt2 48.73(4) . . ?
C1 Pt1 Pt3 128.74(19) . . ?
C6 Pt1 Pt3 126.92(18) . . ?
S2 Pt1 Pt3 48.20(4) . . ?
S1 Pt1 Pt3 48.21(4) . . ?
Pt2 Pt1 Pt3 61.87(2) . . ?
C10 Pt2 C15 86.3(2) . . ?
C10 Pt2 S2 175.13(19) . . ?
C15 Pt2 S2 97.41(17) . . ?
C10 Pt2 S1 97.38(18) . . ?
C15 Pt2 S1 175.51(18) . . ?
S2 Pt2 S1 78.81(5) . . ?
C10 Pt2 Pt1 126.44(18) . . ?
C15 Pt2 Pt1 126.75(18) . . ?
S2 Pt2 Pt1 48.71(4) . . ?
S1 Pt2 Pt1 48.84(4) . . ?
C10 Pt2 Pt3 131.91(18) . . ?
C15 Pt2 Pt3 131.56(18) . . ?
S2 Pt2 Pt3 46.96(4) . . ?
S1 Pt2 Pt3 46.98(4) . . ?
Pt1 Pt2 Pt3 59.440(13) . . ?
C26 Pt3 C19 86.0(2) . . ?
C26 Pt3 S2 96.84(18) . . ?
C19 Pt3 S2 176.98(18) . . ?
C26 Pt3 S1 175.73(18) . . ?
C19 Pt3 S1 98.16(18) . . ?
S2 Pt3 S1 78.97(5) . . ?
C26 Pt3 Pt1 128.94(19) . . ?
C19 Pt3 Pt1 130.17(18) . . ?
S2 Pt3 Pt1 48.32(4) . . ?
S1 Pt3 Pt1 48.45(4) . . ?
C26 Pt3 Pt2 129.13(17) . . ?
C19 Pt3 Pt2 130.16(18) . . ?
S2 Pt3 Pt2 47.03(4) . . ?
S1 Pt3 Pt2 47.11(4) . . ?
Pt1 Pt3 Pt2 58.689(14) . . ?
Pt3 S1 Pt2 85.91(5) . . ?
Pt3 S1 Pt1 83.33(5) . . ?
Pt2 S1 Pt1 82.43(5) . . ?
Pt3 S2 Pt2 86.01(5) . . ?
Pt3 S2 Pt1 83.48(5) . . ?
Pt2 S2 Pt1 82.63(5) . . ?
F2 P1 F3 91.1(3) . . ?
F2 P1 F6 90.5(4) . . ?
F3 P1 F6 90.2(4) . . ?
F2 P1 F5 91.0(4) . . ?
F3 P1 F5 91.4(3) . . ?
F6 P1 F5 177.9(4) . . ?
F2 P1 F4 89.9(3) . . ?
F3 P1 F4 178.9(3) . . ?
F6 P1 F4 89.4(3) . . ?
F5 P1 F4 89.0(3) . . ?
F2 P1 F1 178.8(3) . . ?
F3 P1 F1 90.0(3) . . ?
F6 P1 F1 89.1(3) . . ?
F5 P1 F1 89.4(3) . . ?
F4 P1 F1 88.9(3) . . ?
F12B P2 F11 127.8(12) . . ?
F12B P2 F10B 113.3(12) . . ?
F11 P2 F10B 114.0(11) . . ?
F12B P2 F8B 103.0(12) . . ?
F11 P2 F8B 78.8(14) . . ?
F10B P2 F8B 64.5(12) . . ?
F12B P2 F11B 155.8(13) . . ?
F11 P2 F11B 28.2(9) . . ?
F10B P2 F11B 87.4(10) . . ?
F8B P2 F11B 73.8(12) . . ?
F12B P2 F7B 82.4(13) . . ?
F11 P2 F7B 114.6(12) . . ?
F10B P2 F7B 94.3(12) . . ?
F8B P2 F7B 158.6(17) . . ?
F11B P2 F7B 109.6(13) . . ?
F12B P2 F12 54.5(9) . . ?
F11 P2 F12 167.5(11) . . ?
F10B P2 F12 59.7(9) . . ?
F8B P2 F12 88.7(13) . . ?
F11B P2 F12 147.1(10) . . ?
F7B P2 F12 77.5(10) . . ?
F12B P2 F7 94.6(13) . . ?
F11 P2 F7 82.3(11) . . ?
F10B P2 F7 117.7(14) . . ?
F8B P2 F7 159.6(14) . . ?
F11B P2 F7 86.0(11) . . ?
F7B P2 F7 33.7(11) . . ?
F12 P2 F7 110.2(10) . . ?
F12B P2 F9B 76.0(11) . . ?
F11 P2 F9B 52.3(9) . . ?
F10B P2 F9B 159.9(10) . . ?
F8B P2 F9B 96.6(12) . . ?
F11B P2 F9B 80.5(10) . . ?
F7B P2 F9B 104.8(12) . . ?
F12 P2 F9B 130.0(10) . . ?
F7 P2 F9B 77.6(12) . . ?
F12B P2 F9 24.7(10) . . ?
F11 P2 F9 104.0(10) . . ?
F10B P2 F9 137.6(11) . . ?
F8B P2 F9 107.3(11) . . ?
F11B P2 F9 132.2(10) . . ?
F7B P2 F9 86.3(13) . . ?
F12 P2 F9 79.2(9) . . ?
F7 P2 F9 84.6(12) . . ?
F9B P2 F9 51.7(8) . . ?
F12B P2 F10 150.0(11) . . ?
F11 P2 F10 80.4(10) . . ?
F10B P2 F10 50.3(9) . . ?
F8B P2 F10 91.7(9) . . ?
F11B P2 F10 53.7(9) . . ?
F7B P2 F10 75.2(12) . . ?
F12 P2 F10 100.5(9) . . ?
F7 P2 F10 77.6(12) . . ?
F9B P2 F10 128.8(10) . . ?
F9 P2 F10 160.9(10) . . ?
F12B P2 F8 79.3(11) . . ?
F11 P2 F8 83.3(13) . . ?
F10B P2 F8 85.7(12) . . ?
F8B P2 F8 26.9(8) . . ?
F11B P2 F8 90.3(12) . . ?
F7B P2 F8 160.0(13) . . ?
F12 P2 F8 85.4(12) . . ?
F7 P2 F8 156.0(16) . . ?
F9B P2 F8 78.4(11) . . ?
F9 P2 F8 80.5(10) . . ?
F10 P2 F8 118.6(8) . . ?
F7B F7 P2 71(2) . . ?
F7 F7B P2 76(2) . . ?
F8B F8 P2 59.4(17) . . ?
F8 F8B P2 94(2) . . ?
F8 F8B F10B 132(3) . . ?
P2 F8B F10B 56.5(9) . . ?
F12B F9 F9B 117(4) . . ?
F12B F9 P2 54(3) . . ?
F9B F9 P2 63.9(12) . . ?
F11 F9B F9 120.1(17) . . ?
F11 F9B P2 55.7(10) . . ?
F9 F9B P2 64.5(11) . . ?
F10B F10 F11B 94.0(18) . . ?
F10B F10 P2 55.9(11) . . ?
F11B F10 P2 57.1(11) . . ?
F10 F10B P2 73.8(12) . . ?
F10 F10B F12 121.9(16) . . ?
P2 F10B F12 63.4(9) . . ?
F10 F10B F8B 102.6(17) . . ?
P2 F10B F8B 59.0(10) . . ?
F12 F10B F8B 87.7(15) . . ?
F11B F11 F9B 157(4) . . ?
F11B F11 P2 85(3) . . ?
F9B F11 P2 72.0(14) . . ?
F11 F11B F10 131(3) . . ?
F11 F11B P2 67(3) . . ?
F10 F11B P2 69.2(12) . . ?
F12B F12 F10B 110.4(16) . . ?
F12B F12 P2 54.4(11) . . ?
F10B F12 P2 56.9(9) . . ?
F9 F12B P2 101(4) . . ?
F9 F12B F12 172(4) . . ?
P2 F12B F12 71.1(13) . . ?
C1 N1 C2 111.6(8) . . ?
C1 N1 C5 121.8(6) . . ?
C2 N1 C5 126.5(8) . . ?
C1 N2 C3 109.4(8) . . ?
C1 N2 C4 125.2(7) . . ?
C3 N2 C4 125.4(8) . . ?
C6 N3 C7 110.5(6) . . ?
C6 N3 C5 121.7(6) . . ?
C7 N3 C5 127.7(7) . . ?
C6 N4 C8 110.6(7) . . ?
C6 N4 C9 125.2(7) . . ?
C8 N4 C9 124.2(7) . . ?
C10 N5 C11 112.0(6) . . ?
C10 N5 C14 121.6(5) . . ?
C11 N5 C14 126.4(6) . . ?
C10 N6 C12 111.0(6) . . ?
C10 N6 C13 125.9(6) . . ?
C12 N6 C13 123.1(6) . . ?
C15 N7 C16 112.0(6) . . ?
C15 N7 C14 121.2(5) . . ?
C16 N7 C14 126.8(6) . . ?
C15 N8 C17 110.4(6) . . ?
C15 N8 C18 126.3(6) . . ?
C17 N8 C18 123.2(6) . . ?
C19 N9 C20 110.7(6) . . ?
C19 N9 C23 125.7(6) . . ?
C20 N9 C23 123.6(6) . . ?
C19 N10 C21 110.9(6) . . ?
C19 N10 C22 125.6(6) . . ?
C21 N10 C22 123.5(7) . . ?
C26 N11 C27 110.4(6) . . ?
C26 N11 C25 125.7(6) . . ?
C27 N11 C25 123.8(6) . . ?
C26 N12 C28 110.1(6) . . ?
C26 N12 C29 126.5(6) . . ?
C28 N12 C29 123.3(6) . . ?
N1 C1 N2 105.2(6) . . ?
N1 C1 Pt1 122.0(5) . . ?
N2 C1 Pt1 132.8(6) . . ?
C3 C2 N1 105.1(9) . . ?
C3 C2 H2 127.5 . . ?
N1 C2 H2 127.5 . . ?
C2 C3 N2 108.8(8) . . ?
C2 C3 H3 125.6 . . ?
N2 C3 H3 125.6 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 N1 109.2(6) . . ?
N3 C5 H5A 109.8 . . ?
N1 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
N1 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
N4 C6 N3 103.8(6) . . ?
N4 C6 Pt1 134.4(6) . . ?
N3 C6 Pt1 121.7(5) . . ?
C8 C7 N3 106.7(8) . . ?
C8 C7 H7 126.6 . . ?
N3 C7 H7 126.6 . . ?
C7 C8 N4 108.3(7) . . ?
C7 C8 H8 125.9 . . ?
N4 C8 H8 125.9 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C10 N5 103.9(5) . . ?
N6 C10 Pt2 134.0(5) . . ?
N5 C10 Pt2 121.7(4) . . ?
C12 C11 N5 105.9(6) . . ?
C12 C11 H11 127.1 . . ?
N5 C11 H11 127.1 . . ?
C11 C12 N6 107.2(6) . . ?
C11 C12 H12 126.4 . . ?
N6 C12 H12 126.4 . . ?
N6 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N7 C14 N5 109.4(5) . . ?
N7 C14 H14A 109.8 . . ?
N5 C14 H14A 109.8 . . ?
N7 C14 H14B 109.8 . . ?
N5 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N7 C15 N8 104.2(5) . . ?
N7 C15 Pt2 122.5(4) . . ?
N8 C15 Pt2 133.0(5) . . ?
C17 C16 N7 105.9(7) . . ?
C17 C16 H16 127.0 . . ?
N7 C16 H16 127.0 . . ?
C16 C17 N8 107.5(6) . . ?
C16 C17 H17 126.3 . . ?
N8 C17 H17 126.3 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N10 C19 N9 105.0(6) . . ?
N10 C19 Pt3 127.7(5) . . ?
N9 C19 Pt3 127.0(5) . . ?
C21 C20 N9 107.2(7) . . ?
C21 C20 H20 126.4 . . ?
N9 C20 H20 126.4 . . ?
C20 C21 N10 106.2(7) . . ?
C20 C21 H21 126.9 . . ?
N10 C21 H21 126.9 . . ?
N10 C22 H22A 109.5 . . ?
N10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N9 C23 C24 113.9(7) . . ?
N9 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
N9 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 116.7(7) . . ?
C23 C24 H24A 108.1 . . ?
C25 C24 H24A 108.1 . . ?
C23 C24 H24B 108.1 . . ?
C25 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
N11 C25 C24 114.0(7) . . ?
N11 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
N11 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.6 . . ?
N12 C26 N11 105.4(5) . . ?
N12 C26 Pt3 127.3(5) . . ?
N11 C26 Pt3 127.0(5) . . ?
C28 C27 N11 107.3(6) . . ?
C28 C27 H27 126.4 . . ?
N11 C27 H27 126.4 . . ?
C27 C28 N12 106.7(7) . . ?
C27 C28 H28 126.6 . . ?
N12 C28 H28 126.6 . . ?
N12 C29 H29A 109.5 . . ?
N12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F12B P2 F7 F7B 69(3) . . . . ?
F11 P2 F7 F7B -164(3) . . . . ?
F10B P2 F7 F7B -51(3) . . . . ?
F8B P2 F7 F7B -141(4) . . . . ?
F11B P2 F7 F7B -135(3) . . . . ?
F12 P2 F7 F7B 15(3) . . . . ?
F9B P2 F7 F7B 143(3) . . . . ?
F9 P2 F7 F7B 91(3) . . . . ?
F10 P2 F7 F7B -82(3) . . . . ?
F8 P2 F7 F7B 143(3) . . . . ?
F12B P2 F7B F7 -110(3) . . . . ?
F11 P2 F7B F7 18(3) . . . . ?
F10B P2 F7B F7 137(3) . . . . ?
F8B P2 F7B F7 144(3) . . . . ?
F11B P2 F7B F7 48(3) . . . . ?
F12 P2 F7B F7 -166(3) . . . . ?
F9B P2 F7B F7 -37(3) . . . . ?
F9 P2 F7B F7 -86(3) . . . . ?
F10 P2 F7B F7 90(3) . . . . ?
F8 P2 F7B F7 -134(4) . . . . ?
F12B P2 F8 F8B -151(4) . . . . ?
F11 P2 F8 F8B 79(4) . . . . ?
F10B P2 F8 F8B -36(4) . . . . ?
F11B P2 F8 F8B 51(4) . . . . ?
F7B P2 F8 F8B -127(5) . . . . ?
F12 P2 F8 F8B -96(4) . . . . ?
F7 P2 F8 F8B 132(4) . . . . ?
F9B P2 F8 F8B 131(4) . . . . ?
F9 P2 F8 F8B -176(4) . . . . ?
F10 P2 F8 F8B 3(4) . . . . ?
P2 F8 F8B F10B 47(3) . . . . ?
F12B P2 F8B F8 29(4) . . . . ?
F11 P2 F8B F8 -97(4) . . . . ?
F10B P2 F8B F8 139(4) . . . . ?
F11B P2 F8B F8 -126(4) . . . . ?
F7B P2 F8B F8 132(4) . . . . ?
F12 P2 F8B F8 82(4) . . . . ?
F7 P2 F8B F8 -120(5) . . . . ?
F9B P2 F8B F8 -48(4) . . . . ?
F9 P2 F8B F8 4(4) . . . . ?
F10 P2 F8B F8 -177(4) . . . . ?
F12B P2 F8B F10B -109.8(13) . . . . ?
F11 P2 F8B F10B 123.6(14) . . . . ?
F11B P2 F8B F10B 95.0(13) . . . . ?
F7B P2 F8B F10B -7(3) . . . . ?
F12 P2 F8B F10B -56.8(12) . . . . ?
F7 P2 F8B F10B 101(3) . . . . ?
F9B P2 F8B F10B 173.1(13) . . . . ?
F9 P2 F8B F10B -135.1(12) . . . . ?
F10 P2 F8B F10B 43.7(11) . . . . ?
F8 P2 F8B F10B -139(4) . . . . ?
F11 P2 F9 F12B 166(3) . . . . ?
F10B P2 F9 F12B 12(4) . . . . ?
F8B P2 F9 F12B 83(4) . . . . ?
F11B P2 F9 F12B 167(3) . . . . ?
F7B P2 F9 F12B -80(4) . . . . ?
F12 P2 F9 F12B -2(3) . . . . ?
F7 P2 F9 F12B -114(4) . . . . ?
F9B P2 F9 F12B 168(4) . . . . ?
F10 P2 F9 F12B -93(4) . . . . ?
F8 P2 F9 F12B 85(4) . . . . ?
F12B P2 F9 F9B -168(4) . . . . ?
F11 P2 F9 F9B -2.2(16) . . . . ?
F10B P2 F9 F9B -155.5(16) . . . . ?
F8B P2 F9 F9B -84.6(16) . . . . ?
F11B P2 F9 F9B -1.1(19) . . . . ?
F7B P2 F9 F9B 112.2(14) . . . . ?
F12 P2 F9 F9B -169.8(14) . . . . ?
F7 P2 F9 F9B 78.4(14) . . . . ?
F10 P2 F9 F9B 99(3) . . . . ?
F8 P2 F9 F9B -82.7(15) . . . . ?
F12B F9 F9B F11 -8(5) . . . . ?
P2 F9 F9B F11 2.6(19) . . . . ?
F12B F9 F9B P2 -11(4) . . . . ?
F12B P2 F9B F11 -172.1(16) . . . . ?
F10B P2 F9B F11 -52(4) . . . . ?
F8B P2 F9B F11 -70.4(15) . . . . ?
F11B P2 F9B F11 1.9(18) . . . . ?
F7B P2 F9B F11 109.9(15) . . . . ?
F12 P2 F9B F11 -164.2(15) . . . . ?
F7 P2 F9B F11 89.8(15) . . . . ?
F9 P2 F9B F11 -177(2) . . . . ?
F10 P2 F9B F11 27.1(18) . . . . ?
F8 P2 F9B F11 -90.4(14) . . . . ?
F12B P2 F9B F9 5.2(18) . . . . ?
F11 P2 F9B F9 177(2) . . . . ?
F10B P2 F9B F9 125(3) . . . . ?
F8B P2 F9B F9 106.9(14) . . . . ?
F11B P2 F9B F9 179.2(15) . . . . ?
F7B P2 F9B F9 -72.9(15) . . . . ?
F12 P2 F9B F9 13.1(18) . . . . ?
F7 P2 F9B F9 -92.9(14) . . . . ?
F10 P2 F9B F9 -155.6(14) . . . . ?
F8 P2 F9B F9 86.9(14) . . . . ?
F12B P2 F10 F10B 66(2) . . . . ?
F11 P2 F10 F10B -132.5(15) . . . . ?
F8B P2 F10 F10B -54.2(15) . . . . ?
F11B P2 F10 F10B -122.6(17) . . . . ?
F7B P2 F10 F10B 108.7(14) . . . . ?
F12 P2 F10 F10B 34.8(13) . . . . ?
F7 P2 F10 F10B 143.3(14) . . . . ?
F9B P2 F10 F10B -154.0(13) . . . . ?
F9 P2 F10 F10B 122(3) . . . . ?
F8 P2 F10 F10B -55.7(16) . . . . ?
F12B P2 F10 F11B -172(2) . . . . ?
F11 P2 F10 F11B -10.0(16) . . . . ?
F10B P2 F10 F11B 122.6(17) . . . . ?
F8B P2 F10 F11B 68.4(16) . . . . ?
F7B P2 F10 F11B -128.8(14) . . . . ?
F12 P2 F10 F11B 157.3(13) . . . . ?
F7 P2 F10 F11B -94.1(14) . . . . ?
F9B P2 F10 F11B -31.5(16) . . . . ?
F9 P2 F10 F11B -115(3) . . . . ?
F8 P2 F10 F11B 66.9(16) . . . . ?
F11B F10 F10B P2 -45.2(11) . . . . ?
F11B F10 F10B F12 -88(2) . . . . ?
P2 F10 F10B F12 -43.1(15) . . . . ?
F11B F10 F10B F8B 6.9(16) . . . . ?
P2 F10 F10B F8B 52.1(10) . . . . ?
F12B P2 F10B F10 -150.2(14) . . . . ?
F11 P2 F10B F10 52.7(16) . . . . ?
F8B P2 F10B F10 116.1(15) . . . . ?
F11B P2 F10B F10 42.8(13) . . . . ?
F7B P2 F10B F10 -66.7(14) . . . . ?
F12 P2 F10B F10 -139.5(16) . . . . ?
F7 P2 F10B F10 -41.2(15) . . . . ?
F9B P2 F10B F10 96(4) . . . . ?
F9 P2 F10B F10 -155.8(15) . . . . ?
F8 P2 F10B F10 133.4(13) . . . . ?
F12B P2 F10B F12 -10.7(16) . . . . ?
F11 P2 F10B F12 -167.8(13) . . . . ?
F8B P2 F10B F12 -104.4(15) . . . . ?
F11B P2 F10B F12 -177.7(14) . . . . ?
F7B P2 F10B F12 72.8(12) . . . . ?
F7 P2 F10B F12 98.3(14) . . . . ?
F9B P2 F10B F12 -125(3) . . . . ?
F9 P2 F10B F12 -16(2) . . . . ?
F10 P2 F10B F12 139.5(16) . . . . ?
F8 P2 F10B F12 -87.1(12) . . . . ?
F12B P2 F10B F8B 93.7(15) . . . . ?
F11 P2 F10B F8B -63.4(16) . . . . ?
F11B P2 F10B F8B -73.2(13) . . . . ?
F7B P2 F10B F8B 177.3(11) . . . . ?
F12 P2 F10B F8B 104.4(15) . . . . ?
F7 P2 F10B F8B -157.3(14) . . . . ?
F9B P2 F10B F8B -20(4) . . . . ?
F9 P2 F10B F8B 88.1(18) . . . . ?
F10 P2 F10B F8B -116.1(15) . . . . ?
F8 P2 F10B F8B 17.3(15) . . . . ?
F8 F8B F10B F10 -123(5) . . . . ?
P2 F8B F10B F10 -62.1(12) . . . . ?
F8 F8B F10B P2 -61(5) . . . . ?
F8 F8B F10B F12 -1(5) . . . . ?
P2 F8B F10B F12 60.0(10) . . . . ?
F9 F9B F11 F11B -13(11) . . . . ?
P2 F9B F11 F11B -10(10) . . . . ?
F9 F9B F11 P2 -3(2) . . . . ?
F12B P2 F11 F11B -174(3) . . . . ?
F10B P2 F11 F11B -21(4) . . . . ?
F8B P2 F11 F11B -76(3) . . . . ?
F7B P2 F11 F11B 86(3) . . . . ?
F12 P2 F11 F11B -78(6) . . . . ?
F7 P2 F11 F11B 96(3) . . . . ?
F9B P2 F11 F11B 176(4) . . . . ?
F9 P2 F11 F11B 178(3) . . . . ?
F10 P2 F11 F11B 17(3) . . . . ?
F8 P2 F11 F11B -103(3) . . . . ?
F12B P2 F11 F9B 10(2) . . . . ?
F10B P2 F11 F9B 162.8(14) . . . . ?
F8B P2 F11 F9B 107.5(14) . . . . ?
F11B P2 F11 F9B -176(4) . . . . ?
F7B P2 F11 F9B -90.1(16) . . . . ?
F12 P2 F11 F9B 106(5) . . . . ?
F7 P2 F11 F9B -80.2(15) . . . . ?
F9 P2 F11 F9B 2.2(16) . . . . ?
F10 P2 F11 F9B -158.9(14) . . . . ?
F8 P2 F11 F9B 80.6(13) . . . . ?
F9B F11 F11B F10 -17(13) . . . . ?
P2 F11 F11B F10 -27(4) . . . . ?
F9B F11 F11B P2 10(9) . . . . ?
F10B F10 F11B F11 71(5) . . . . ?
P2 F10 F11B F11 26(5) . . . . ?
F10B F10 F11B P2 44.4(12) . . . . ?
F12B P2 F11B F11 11(5) . . . . ?
F10B P2 F11B F11 161(3) . . . . ?
F8B P2 F11B F11 97(3) . . . . ?
F7B P2 F11B F11 -106(3) . . . . ?
F12 P2 F11B F11 157(2) . . . . ?
F7 P2 F11B F11 -81(3) . . . . ?
F9B P2 F11B F11 -3(3) . . . . ?
F9 P2 F11B F11 -2(4) . . . . ?
F10 P2 F11B F11 -159(4) . . . . ?
F8 P2 F11B F11 75(3) . . . . ?
F12B P2 F11B F10 170(3) . . . . ?
F11 P2 F11B F10 159(4) . . . . ?
F10B P2 F11B F10 -40.5(12) . . . . ?
F8B P2 F11B F10 -104.6(14) . . . . ?
F7B P2 F11B F10 53.2(15) . . . . ?
F12 P2 F11B F10 -44(3) . . . . ?
F7 P2 F11B F10 77.6(14) . . . . ?
F9B P2 F11B F10 155.6(13) . . . . ?
F9 P2 F11B F10 156.5(14) . . . . ?
F8 P2 F11B F10 -126.1(13) . . . . ?
F10 F10B F12 F12B 58(3) . . . . ?
P2 F10B F12 F12B 10.5(16) . . . . ?
F8B F10B F12 F12B -46(2) . . . . ?
F10 F10B F12 P2 47.3(16) . . . . ?
F8B F10B F12 P2 -56.2(11) . . . . ?
F11 P2 F12 F12B -105(5) . . . . ?
F10B P2 F12 F12B -167.9(18) . . . . ?
F8B P2 F12 F12B -107.0(15) . . . . ?
F11B P2 F12 F12B -164(2) . . . . ?
F7B P2 F12 F12B 89.5(16) . . . . ?
F7 P2 F12 F12B 81.0(17) . . . . ?
F9B P2 F12 F12B -9.5(18) . . . . ?
F9 P2 F12 F12B 1.0(18) . . . . ?
F10 P2 F12 F12B 161.6(14) . . . . ?
F8 P2 F12 F12B -80.2(14) . . . . ?
F12B P2 F12 F10B 167.9(18) . . . . ?
F11 P2 F12 F10B 63(5) . . . . ?
F8B P2 F12 F10B 60.9(12) . . . . ?
F11B P2 F12 F10B 4(3) . . . . ?
F7B P2 F12 F10B -102.6(15) . . . . ?
F7 P2 F12 F10B -111.1(16) . . . . ?
F9B P2 F12 F10B 158.4(14) . . . . ?
F9 P2 F12 F10B 168.9(14) . . . . ?
F10 P2 F12 F10B -30.5(13) . . . . ?
F8 P2 F12 F10B 87.7(12) . . . . ?
F9B F9 F12B P2 12(4) . . . . ?
F11 P2 F12B F9 -18(4) . . . . ?
F10B P2 F12B F9 -171(3) . . . . ?
F8B P2 F12B F9 -103(4) . . . . ?
F11B P2 F12B F9 -24(6) . . . . ?
F7B P2 F12B F9 98(4) . . . . ?
F12 P2 F12B F9 178(4) . . . . ?
F7 P2 F12B F9 66(4) . . . . ?
F9B P2 F12B F9 -10(3) . . . . ?
F10 P2 F12B F9 139(3) . . . . ?
F8 P2 F12B F9 -90(4) . . . . ?
F11 P2 F12B F12 164.6(15) . . . . ?
F10B P2 F12B F12 11.3(17) . . . . ?
F8B P2 F12B F12 78.9(16) . . . . ?
F11B P2 F12B F12 158(3) . . . . ?
F7B P2 F12B F12 -80.0(14) . . . . ?
F7 P2 F12B F12 -111.5(15) . . . . ?
F9B P2 F12B F12 172.5(14) . . . . ?
F9 P2 F12B F12 -178(4) . . . . ?
F10 P2 F12B F12 -38(3) . . . . ?
F8 P2 F12B F12 91.9(15) . . . . ?
F10B F12 F12B P2 -10.8(17) . . . . ?
C2 N1 C1 N2 -0.1(8) . . . . ?
C5 N1 C1 N2 -176.9(6) . . . . ?
C2 N1 C1 Pt1 177.7(5) . . . . ?
C5 N1 C1 Pt1 0.8(9) . . . . ?
C3 N2 C1 N1 -0.1(8) . . . . ?
C4 N2 C1 N1 179.5(7) . . . . ?
C3 N2 C1 Pt1 -177.4(6) . . . . ?
C4 N2 C1 Pt1 2.2(11) . . . . ?
C1 N1 C2 C3 0.2(9) . . . . ?
C5 N1 C2 C3 176.9(7) . . . . ?
N1 C2 C3 N2 -0.2(10) . . . . ?
C1 N2 C3 C2 0.2(10) . . . . ?
C4 N2 C3 C2 -179.4(8) . . . . ?
C6 N3 C5 N1 -51.0(8) . . . . ?
C7 N3 C5 N1 126.1(7) . . . . ?
C1 N1 C5 N3 51.8(8) . . . . ?
C2 N1 C5 N3 -124.6(8) . . . . ?
C8 N4 C6 N3 1.5(7) . . . . ?
C9 N4 C6 N3 -176.4(7) . . . . ?
C8 N4 C6 Pt1 179.2(5) . . . . ?
C9 N4 C6 Pt1 1.4(11) . . . . ?
C7 N3 C6 N4 -1.1(7) . . . . ?
C5 N3 C6 N4 176.4(6) . . . . ?
C7 N3 C6 Pt1 -179.3(5) . . . . ?
C5 N3 C6 Pt1 -1.7(8) . . . . ?
C6 N3 C7 C8 0.4(8) . . . . ?
C5 N3 C7 C8 -177.0(7) . . . . ?
N3 C7 C8 N4 0.5(9) . . . . ?
C6 N4 C8 C7 -1.3(9) . . . . ?
C9 N4 C8 C7 176.6(7) . . . . ?
C12 N6 C10 N5 -0.4(8) . . . . ?
C13 N6 C10 N5 178.3(6) . . . . ?
C12 N6 C10 Pt2 -174.1(6) . . . . ?
C13 N6 C10 Pt2 4.5(11) . . . . ?
C11 N5 C10 N6 -0.3(8) . . . . ?
C14 N5 C10 N6 -177.7(6) . . . . ?
C11 N5 C10 Pt2 174.4(5) . . . . ?
C14 N5 C10 Pt2 -3.0(8) . . . . ?
C10 N5 C11 C12 0.9(9) . . . . ?
C14 N5 C11 C12 178.1(7) . . . . ?
N5 C11 C12 N6 -1.0(9) . . . . ?
C10 N6 C12 C11 0.9(9) . . . . ?
C13 N6 C12 C11 -177.8(7) . . . . ?
C15 N7 C14 N5 -54.2(8) . . . . ?
C16 N7 C14 N5 123.9(7) . . . . ?
C10 N5 C14 N7 54.6(8) . . . . ?
C11 N5 C14 N7 -122.4(7) . . . . ?
C16 N7 C15 N8 -0.8(8) . . . . ?
C14 N7 C15 N8 177.6(6) . . . . ?
C16 N7 C15 Pt2 -175.8(5) . . . . ?
C14 N7 C15 Pt2 2.6(9) . . . . ?
C17 N8 C15 N7 0.3(8) . . . . ?
C18 N8 C15 N7 -176.8(8) . . . . ?
C17 N8 C15 Pt2 174.5(6) . . . . ?
C18 N8 C15 Pt2 -2.6(12) . . . . ?
C15 N7 C16 C17 1.1(9) . . . . ?
C14 N7 C16 C17 -177.2(7) . . . . ?
N7 C16 C17 N8 -0.9(9) . . . . ?
C15 N8 C17 C16 0.4(10) . . . . ?
C18 N8 C17 C16 177.6(8) . . . . ?
C21 N10 C19 N9 0.8(8) . . . . ?
C22 N10 C19 N9 -178.7(7) . . . . ?
C21 N10 C19 Pt3 173.8(5) . . . . ?
C22 N10 C19 Pt3 -5.7(10) . . . . ?
C20 N9 C19 N10 0.4(8) . . . . ?
C23 N9 C19 N10 179.3(7) . . . . ?
C20 N9 C19 Pt3 -172.8(5) . . . . ?
C23 N9 C19 Pt3 6.1(10) . . . . ?
C19 N9 C20 C21 -1.4(10) . . . . ?
C23 N9 C20 C21 179.7(7) . . . . ?
N9 C20 C21 N10 1.8(10) . . . . ?
C19 N10 C21 C20 -1.6(9) . . . . ?
C22 N10 C21 C20 177.9(7) . . . . ?
C19 N9 C23 C24 -86.9(9) . . . . ?
C20 N9 C23 C24 91.9(9) . . . . ?
N9 C23 C24 C25 84.5(9) . . . . ?
C26 N11 C25 C24 84.6(9) . . . . ?
C27 N11 C25 C24 -92.1(9) . . . . ?
C23 C24 C25 N11 -84.6(9) . . . . ?
C28 N12 C26 N11 0.1(8) . . . . ?
C29 N12 C26 N11 178.2(7) . . . . ?
C28 N12 C26 Pt3 -175.5(6) . . . . ?
C29 N12 C26 Pt3 2.7(10) . . . . ?
C27 N11 C26 N12 0.1(8) . . . . ?
C25 N11 C26 N12 -177.0(7) . . . . ?
C27 N11 C26 Pt3 175.6(6) . . . . ?
C25 N11 C26 Pt3 -1.5(11) . . . . ?
C26 N11 C27 C28 -0.2(10) . . . . ?
C25 N11 C27 C28 177.0(8) . . . . ?
N11 C27 C28 N12 0.2(10) . . . . ?
C26 N12 C28 C27 -0.2(10) . . . . ?
C29 N12 C28 C27 -178.4(7) . . . . ?

_refine_diff_density_max         3.058
_refine_diff_density_min         -3.280
_refine_diff_density_rms         0.156



####################################################################### 
# 
# 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_3-Pt3-C1C1C2-PF6-tol-SQ
_database_code_depnum_ccdc_archive 'CCDC 2238721'
loop_
_audit_author_name
_audit_author_address
'Takanori Nishioka'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C27 H36 N12 Pt3 S2) 2(F6 P) 0.5[C7 H8]'
_chemical_formula_sum            'C30.50 H40 F12 N12 P2 Pt3 S2'
_chemical_formula_weight         1514.04

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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                   10.2266(3)
_cell_length_b                   13.0170(8)
_cell_length_c                   16.8232(11)
_cell_angle_alpha                99.891(4)
_cell_angle_beta                 93.302(3)
_cell_angle_gamma                90.379(2)
_cell_volume                     2202.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5093
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_F_000             1438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    9.765
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            30075
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_max         27.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9933
_reflns_number_gt                9683
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_publication_material  'CrystalStructure 4.3'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+6.3738P] 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         9933
_refine_ls_number_parameters     538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.003
_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 -0.01959(2) 0.13081(2) 0.83489(2) 0.02236(4) Uani 1 1 d . . . . .
Pt2 Pt 0.16162(2) 0.13312(2) 0.69796(2) 0.02107(4) Uani 1 1 d . . . . .
Pt3 Pt -0.05463(2) -0.06197(2) 0.68920(2) 0.02095(4) Uani 1 1 d . . . . .
S1 S -0.07065(9) 0.12004(7) 0.69526(5) 0.02154(17) Uani 1 1 d . . . . .
S2 S 0.12729(9) 0.00170(7) 0.77764(5) 0.02202(17) Uani 1 1 d . . . . .
P1 P 0.67966(12) 0.39781(10) 0.54875(9) 0.0411(3) Uani 1 1 d . . . . .
P2 P 0.51400(14) 0.34958(12) 0.16354(9) 0.0482(3) Uani 1 1 d . . . . .
F1 F 0.7518(5) 0.3886(4) 0.6324(3) 0.110(2) Uani 1 1 d . . . . .
F2 F 0.6085(4) 0.4055(3) 0.4628(2) 0.0568(8) Uani 1 1 d . . . . .
F3 F 0.8173(4) 0.4091(3) 0.5099(3) 0.0861(14) Uani 1 1 d . . . . .
F4 F 0.5397(4) 0.3847(3) 0.5827(2) 0.0682(10) Uani 1 1 d . . . . .
F5 F 0.6747(4) 0.5216(3) 0.5737(2) 0.0613(9) Uani 1 1 d . . . . .
F6 F 0.6845(3) 0.2734(2) 0.5218(3) 0.0679(11) Uani 1 1 d . . . . .
F7 F 0.5487(8) 0.4009(6) 0.2515(4) 0.163(3) Uani 1 1 d . . . . .
F8 F 0.4807(7) 0.3023(8) 0.0746(3) 0.185(4) Uani 1 1 d . . . . .
F9 F 0.6615(4) 0.3236(4) 0.1499(3) 0.1008(16) Uani 1 1 d . . . . .
F10 F 0.3639(4) 0.3677(5) 0.1733(4) 0.124(2) Uani 1 1 d . . . . .
F11 F 0.5334(5) 0.4559(5) 0.1343(5) 0.132(2) Uani 1 1 d . . . . .
F12 F 0.4996(5) 0.2478(5) 0.1981(5) 0.149(3) Uani 1 1 d . . . . .
N1 N -0.2497(4) 0.2231(4) 0.9169(3) 0.0457(10) Uani 1 1 d . . . . .
N2 N -0.1760(5) 0.3300(3) 0.8459(2) 0.0436(10) Uani 1 1 d . . . . .
N3 N -0.0278(5) 0.1367(3) 1.0184(2) 0.0435(10) Uani 1 1 d . . . . .
N4 N 0.1679(5) 0.1489(3) 0.9811(2) 0.0426(10) Uani 1 1 d . . . . .
N5 N 0.2623(4) 0.3299(3) 0.6536(2) 0.0348(8) Uani 1 1 d . . . . .
N6 N 0.1009(4) 0.2746(3) 0.5710(2) 0.0328(8) Uani 1 1 d . . . . .
N7 N 0.4259(4) 0.2346(3) 0.7140(2) 0.0356(8) Uani 1 1 d . . . . .
N8 N 0.4536(4) 0.0715(3) 0.7078(3) 0.0390(9) Uani 1 1 d . . . . .
N9 N -0.2887(4) -0.1946(3) 0.6257(2) 0.0342(8) Uani 1 1 d . . . . .
N10 N -0.2726(4) -0.0792(3) 0.5504(2) 0.0327(8) Uani 1 1 d . . . . .
N11 N -0.1273(4) -0.2831(3) 0.6934(2) 0.0364(8) Uani 1 1 d . . . . .
N12 N 0.0803(4) -0.2737(3) 0.6881(2) 0.0385(9) Uani 1 1 d . . . . .
C1 C -0.1541(4) 0.2364(3) 0.8674(3) 0.0328(9) Uani 1 1 d . . . . .
C2 C -0.3310(6) 0.3085(6) 0.9256(4) 0.0639(18) Uani 1 1 d . . . . .
H2 H -0.405649 0.317912 0.957002 0.077 Uiso 1 1 calc R U . . .
C3 C -0.2850(7) 0.3747(5) 0.8817(4) 0.0664(19) Uani 1 1 d . . . . .
H3 H -0.320414 0.440542 0.876022 0.080 Uiso 1 1 calc R U . . .
C4 C -0.0932(7) 0.3774(4) 0.7933(3) 0.0564(16) Uani 1 1 d . . . . .
H4A H -0.121892 0.352298 0.736665 0.068 Uiso 1 1 calc R U . . .
H4B H -0.001873 0.358219 0.802764 0.068 Uiso 1 1 calc R U . . .
H4C H -0.100547 0.453482 0.805322 0.068 Uiso 1 1 calc R U . . .
C5 C -0.2581(6) 0.1304(5) 0.9543(4) 0.0572(15) Uani 1 1 d . . . . .
H5A H -0.237609 0.068705 0.914026 0.069 Uiso 1 1 calc R U . . .
H5B H -0.349354 0.121854 0.969021 0.069 Uiso 1 1 calc R U . . .
C6 C -0.1687(7) 0.1328(5) 1.0279(4) 0.0589(16) Uani 1 1 d . . . . .
H6A H -0.190866 0.194336 1.067938 0.071 Uiso 1 1 calc R U . . .
H6B H -0.188113 0.070130 1.051464 0.071 Uiso 1 1 calc R U . . .
C7 C 0.0406(5) 0.1378(3) 0.9517(3) 0.0337(9) Uani 1 1 d . . . . .
C8 C 0.0579(8) 0.1457(4) 1.0866(3) 0.0579(16) Uani 1 1 d . . . . .
H8 H 0.033720 0.146087 1.140371 0.069 Uiso 1 1 calc R U . . .
C9 C 0.1783(7) 0.1536(5) 1.0641(3) 0.0589(16) Uani 1 1 d . . . . .
H9 H 0.256584 0.161090 1.098019 0.071 Uiso 1 1 calc R U . . .
C10 C 0.2805(6) 0.1610(6) 0.9340(4) 0.0591(16) Uani 1 1 d . . . . .
H10A H 0.251235 0.185477 0.884142 0.071 Uiso 1 1 calc R U . . .
H10B H 0.323504 0.093682 0.920588 0.071 Uiso 1 1 calc R U . . .
H10C H 0.342504 0.211909 0.965768 0.071 Uiso 1 1 calc R U . . .
C11 C 0.1715(4) 0.2511(3) 0.6357(2) 0.0274(8) Uani 1 1 d . . . . .
C12 C 0.2481(5) 0.3994(4) 0.6000(3) 0.0448(12) Uani 1 1 d . . . . .
H12 H 0.301004 0.459538 0.599486 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1470(5) 0.3659(4) 0.5497(3) 0.0450(12) Uani 1 1 d . . . . .
H13 H 0.112172 0.398444 0.506855 0.054 Uiso 1 1 calc R U . . .
C14 C -0.0073(4) 0.2116(4) 0.5265(3) 0.0379(10) Uani 1 1 d . . . . .
H14A H -0.087531 0.225874 0.555378 0.045 Uiso 1 1 calc R U . . .
H14B H 0.013326 0.137514 0.522107 0.045 Uiso 1 1 calc R U . . .
H14C H -0.020157 0.229254 0.472313 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3621(5) 0.3336(4) 0.7192(3) 0.0388(10) Uani 1 1 d . . . . .
H15A H 0.427571 0.388976 0.716255 0.047 Uiso 1 1 calc R U . . .
H15B H 0.321204 0.350746 0.771708 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3595(4) 0.1430(3) 0.7094(2) 0.0284(8) Uani 1 1 d . . . . .
C17 C 0.5609(5) 0.2186(5) 0.7143(3) 0.0452(12) Uani 1 1 d . . . . .
H17 H 0.627632 0.270227 0.716244 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5773(5) 0.1171(5) 0.7113(4) 0.0498(13) Uani 1 1 d . . . . .
H18 H 0.658517 0.082170 0.711542 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4331(5) -0.0400(4) 0.7025(4) 0.0565(15) Uani 1 1 d . . . . .
H19A H 0.427926 -0.073657 0.645634 0.068 Uiso 1 1 calc R U . . .
H19B H 0.351176 -0.052838 0.726972 0.068 Uiso 1 1 calc R U . . .
H19C H 0.506309 -0.068691 0.731367 0.068 Uiso 1 1 calc R U . . .
C20 C -0.2168(4) -0.1091(3) 0.6170(2) 0.0273(8) Uani 1 1 d . . . . .
C21 C -0.3861(5) -0.2186(4) 0.5642(3) 0.0431(12) Uani 1 1 d . . . . .
H21 H -0.447034 -0.275298 0.556778 0.052 Uiso 1 1 calc R U . . .
C22 C -0.3767(5) -0.1459(4) 0.5176(3) 0.0414(11) Uani 1 1 d . . . . .
H22 H -0.430940 -0.140617 0.470692 0.050 Uiso 1 1 calc R U . . .
C23 C -0.2317(5) 0.0099(4) 0.5147(3) 0.0418(11) Uani 1 1 d . . . . .
H23A H -0.146473 0.036576 0.539683 0.050 Uiso 1 1 calc R U . . .
H23B H -0.296698 0.064994 0.523991 0.050 Uiso 1 1 calc R U . . .
H23C H -0.224489 -0.012163 0.456405 0.050 Uiso 1 1 calc R U . . .
C24 C -0.2649(5) -0.2520(4) 0.6913(3) 0.0365(10) Uani 1 1 d . . . . .
H24A H -0.322858 -0.314626 0.683126 0.044 Uiso 1 1 calc R U . . .
H24B H -0.283936 -0.207823 0.743210 0.044 Uiso 1 1 calc R U . . .
C25 C -0.0270(4) -0.2143(3) 0.6914(2) 0.0285(8) Uani 1 1 d . . . . .
C26 C -0.0828(6) -0.3834(4) 0.6909(4) 0.0533(14) Uani 1 1 d . . . . .
H26 H -0.134337 -0.444476 0.690696 0.064 Uiso 1 1 calc R U . . .
C27 C 0.0464(6) -0.3775(4) 0.6888(4) 0.0546(15) Uani 1 1 d . . . . .
H27 H 0.105246 -0.433764 0.687939 0.065 Uiso 1 1 calc R U . . .
C28 C 0.2122(5) -0.2386(4) 0.6792(4) 0.0474(13) Uani 1 1 d . . . . .
H28A H 0.253402 -0.209968 0.732539 0.057 Uiso 1 1 calc R U . . .
H28B H 0.209598 -0.184397 0.645269 0.057 Uiso 1 1 calc R U . . .
H28C H 0.263155 -0.297473 0.653783 0.057 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
Pt1 C1 1.984(4) . ?
Pt1 C7 2.012(4) . ?
Pt1 S1 2.3569(9) . ?
Pt1 S2 2.3775(10) . ?
Pt1 Pt2 3.0424(2) . ?
Pt1 Pt3 3.1948(3) . ?
Pt2 C11 2.008(4) . ?
Pt2 C16 2.023(4) . ?
Pt2 S1 2.3776(9) . ?
Pt2 S2 2.3835(9) . ?
Pt3 C25 2.011(4) . ?
Pt3 C20 2.025(4) . ?
Pt3 S1 2.3611(9) . ?
Pt3 S2 2.3662(9) . ?
P1 F1 1.573(4) . ?
P1 F4 1.590(4) . ?
P1 F5 1.596(3) . ?
P1 F2 1.600(3) . ?
P1 F3 1.602(4) . ?
P1 F6 1.607(4) . ?
P2 F7 1.535(6) . ?
P2 F8 1.536(5) . ?
P2 F12 1.544(5) . ?
P2 F11 1.561(5) . ?
P2 F10 1.568(5) . ?
P2 F9 1.569(4) . ?
N1 C1 1.349(6) . ?
N1 C2 1.385(7) . ?
N1 C5 1.457(8) . ?
N2 C1 1.347(6) . ?
N2 C3 1.382(8) . ?
N2 C4 1.465(8) . ?
N3 C7 1.358(6) . ?
N3 C8 1.392(7) . ?
N3 C6 1.461(8) . ?
N4 C7 1.363(6) . ?
N4 C9 1.386(6) . ?
N4 C10 1.457(7) . ?
N5 C11 1.361(5) . ?
N5 C12 1.386(6) . ?
N5 C15 1.453(6) . ?
N6 C11 1.352(5) . ?
N6 C13 1.386(6) . ?
N6 C14 1.461(6) . ?
N7 C16 1.357(5) . ?
N7 C17 1.397(6) . ?
N7 C15 1.440(6) . ?
N8 C16 1.341(6) . ?
N8 C18 1.388(6) . ?
N8 C19 1.452(7) . ?
N9 C20 1.363(5) . ?
N9 C21 1.387(6) . ?
N9 C24 1.446(6) . ?
N10 C20 1.347(5) . ?
N10 C22 1.396(6) . ?
N10 C23 1.464(6) . ?
N11 C25 1.363(6) . ?
N11 C26 1.381(6) . ?
N11 C24 1.467(6) . ?
N12 C25 1.344(6) . ?
N12 C27 1.395(6) . ?
N12 C28 1.446(7) . ?
C2 C3 1.327(10) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.492(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.317(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.320(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 C18 1.325(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.335(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.326(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C7 89.83(18) . . ?
C1 Pt1 S1 94.39(13) . . ?
C7 Pt1 S1 174.93(14) . . ?
C1 Pt1 S2 172.06(13) . . ?
C7 Pt1 S2 98.03(13) . . ?
S1 Pt1 S2 77.82(3) . . ?
C1 Pt1 Pt2 125.27(13) . . ?
C7 Pt1 Pt2 124.73(14) . . ?
S1 Pt1 Pt2 50.31(2) . . ?
S2 Pt1 Pt2 50.37(2) . . ?
C1 Pt1 Pt3 125.55(12) . . ?
C7 Pt1 Pt3 131.30(12) . . ?
S1 Pt1 Pt3 47.43(2) . . ?
S2 Pt1 Pt3 47.51(2) . . ?
Pt2 Pt1 Pt3 64.588(6) . . ?
C11 Pt2 C16 86.14(17) . . ?
C11 Pt2 S1 97.13(12) . . ?
C16 Pt2 S1 175.53(12) . . ?
C11 Pt2 S2 173.44(12) . . ?
C16 Pt2 S2 99.24(12) . . ?
S1 Pt2 S2 77.31(3) . . ?
C11 Pt2 Pt1 123.46(11) . . ?
C16 Pt2 Pt1 125.86(12) . . ?
S1 Pt2 Pt1 49.72(2) . . ?
S2 Pt2 Pt1 50.19(2) . . ?
C25 Pt3 C20 85.82(17) . . ?
C25 Pt3 S1 174.79(12) . . ?
C20 Pt3 S1 99.37(12) . . ?
C25 Pt3 S2 96.83(12) . . ?
C20 Pt3 S2 176.47(12) . . ?
S1 Pt3 S2 77.96(3) . . ?
C25 Pt3 Pt1 128.57(11) . . ?
C20 Pt3 Pt1 128.66(11) . . ?
S1 Pt3 Pt1 47.32(2) . . ?
S2 Pt3 Pt1 47.81(2) . . ?
Pt1 S1 Pt3 85.24(3) . . ?
Pt1 S1 Pt2 79.97(3) . . ?
Pt3 S1 Pt2 89.46(3) . . ?
Pt3 S2 Pt1 84.67(3) . . ?
Pt3 S2 Pt2 89.19(3) . . ?
Pt1 S2 Pt2 79.44(3) . . ?
F1 P1 F4 92.0(3) . . ?
F1 P1 F5 90.9(2) . . ?
F4 P1 F5 91.3(2) . . ?
F1 P1 F2 178.8(3) . . ?
F4 P1 F2 88.9(2) . . ?
F5 P1 F2 89.92(19) . . ?
F1 P1 F3 90.7(3) . . ?
F4 P1 F3 177.1(3) . . ?
F5 P1 F3 89.8(2) . . ?
F2 P1 F3 88.4(2) . . ?
F1 P1 F6 90.0(2) . . ?
F4 P1 F6 89.2(2) . . ?
F5 P1 F6 178.9(2) . . ?
F2 P1 F6 89.1(2) . . ?
F3 P1 F6 89.8(2) . . ?
F7 P2 F8 177.8(5) . . ?
F7 P2 F12 85.2(5) . . ?
F8 P2 F12 97.0(5) . . ?
F7 P2 F11 90.9(5) . . ?
F8 P2 F11 86.8(5) . . ?
F12 P2 F11 176.0(5) . . ?
F7 P2 F10 92.1(4) . . ?
F8 P2 F10 88.2(4) . . ?
F12 P2 F10 88.5(3) . . ?
F11 P2 F10 92.6(3) . . ?
F7 P2 F9 91.1(4) . . ?
F8 P2 F9 88.7(4) . . ?
F12 P2 F9 89.2(3) . . ?
F11 P2 F9 89.9(3) . . ?
F10 P2 F9 175.9(4) . . ?
C1 N1 C2 110.1(5) . . ?
C1 N1 C5 121.9(4) . . ?
C2 N1 C5 128.0(5) . . ?
C1 N2 C3 110.3(5) . . ?
C1 N2 C4 124.1(5) . . ?
C3 N2 C4 125.6(5) . . ?
C7 N3 C8 109.9(5) . . ?
C7 N3 C6 130.9(5) . . ?
C8 N3 C6 119.1(5) . . ?
C7 N4 C9 111.4(5) . . ?
C7 N4 C10 125.8(4) . . ?
C9 N4 C10 122.7(5) . . ?
C11 N5 C12 111.1(4) . . ?
C11 N5 C15 122.1(4) . . ?
C12 N5 C15 126.8(4) . . ?
C11 N6 C13 111.0(4) . . ?
C11 N6 C14 125.5(4) . . ?
C13 N6 C14 123.5(4) . . ?
C16 N7 C17 110.9(4) . . ?
C16 N7 C15 123.0(4) . . ?
C17 N7 C15 126.2(4) . . ?
C16 N8 C18 111.4(4) . . ?
C16 N8 C19 125.9(4) . . ?
C18 N8 C19 122.7(4) . . ?
C20 N9 C21 111.6(4) . . ?
C20 N9 C24 123.4(4) . . ?
C21 N9 C24 125.0(4) . . ?
C20 N10 C22 110.9(4) . . ?
C20 N10 C23 126.1(4) . . ?
C22 N10 C23 123.0(4) . . ?
C25 N11 C26 111.6(4) . . ?
C25 N11 C24 122.3(4) . . ?
C26 N11 C24 126.0(4) . . ?
C25 N12 C27 110.5(4) . . ?
C25 N12 C28 125.8(4) . . ?
C27 N12 C28 123.5(4) . . ?
N2 C1 N1 105.3(4) . . ?
N2 C1 Pt1 130.9(4) . . ?
N1 C1 Pt1 123.7(3) . . ?
C3 C2 N1 107.1(5) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.2(5) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 114.4(5) . . ?
N1 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N3 C6 C5 117.7(4) . . ?
N3 C6 H6A 107.9 . . ?
C5 C6 H6A 107.9 . . ?
N3 C6 H6B 107.9 . . ?
C5 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
N3 C7 N4 104.0(4) . . ?
N3 C7 Pt1 131.2(4) . . ?
N4 C7 Pt1 124.8(3) . . ?
C9 C8 N3 108.4(5) . . ?
C9 C8 H8 125.8 . . ?
N3 C8 H8 125.8 . . ?
C8 C9 N4 106.2(5) . . ?
C8 C9 H9 126.9 . . ?
N4 C9 H9 126.9 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 N5 103.7(4) . . ?
N6 C11 Pt2 132.9(3) . . ?
N5 C11 Pt2 123.3(3) . . ?
C13 C12 N5 106.8(4) . . ?
C13 C12 H12 126.6 . . ?
N5 C12 H12 126.6 . . ?
C12 C13 N6 107.4(4) . . ?
C12 C13 H13 126.3 . . ?
N6 C13 H13 126.3 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C15 N5 110.2(4) . . ?
N7 C15 H15A 109.6 . . ?
N5 C15 H15A 109.6 . . ?
N7 C15 H15B 109.6 . . ?
N5 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N8 C16 N7 104.2(4) . . ?
N8 C16 Pt2 133.2(3) . . ?
N7 C16 Pt2 122.4(3) . . ?
C18 C17 N7 106.4(4) . . ?
C18 C17 H17 126.8 . . ?
N7 C17 H17 126.8 . . ?
C17 C18 N8 107.2(4) . . ?
C17 C18 H18 126.4 . . ?
N8 C18 H18 126.4 . . ?
N8 C19 H19A 109.5 . . ?
N8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N10 C20 N9 104.1(3) . . ?
N10 C20 Pt3 133.8(3) . . ?
N9 C20 Pt3 121.9(3) . . ?
C22 C21 N9 106.1(4) . . ?
C22 C21 H21 126.9 . . ?
N9 C21 H21 126.9 . . ?
C21 C22 N10 107.3(4) . . ?
C21 C22 H22 126.3 . . ?
N10 C22 H22 126.3 . . ?
N10 C23 H23A 109.5 . . ?
N10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 N11 108.8(4) . . ?
N9 C24 H24A 109.9 . . ?
N11 C24 H24A 109.9 . . ?
N9 C24 H24B 109.9 . . ?
N11 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
N12 C25 N11 104.0(4) . . ?
N12 C25 Pt3 132.9(3) . . ?
N11 C25 Pt3 123.0(3) . . ?
C27 C26 N11 106.2(5) . . ?
C27 C26 H26 126.9 . . ?
N11 C26 H26 126.9 . . ?
C26 C27 N12 107.7(5) . . ?
C26 C27 H27 126.2 . . ?
N12 C27 H27 126.2 . . ?
N12 C28 H28A 109.5 . . ?
N12 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N12 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -0.1(5) . . . . ?
C4 N2 C1 N1 178.6(4) . . . . ?
C3 N2 C1 Pt1 177.6(4) . . . . ?
C4 N2 C1 Pt1 -3.6(7) . . . . ?
C2 N1 C1 N2 0.3(6) . . . . ?
C5 N1 C1 N2 -178.9(5) . . . . ?
C2 N1 C1 Pt1 -177.7(4) . . . . ?
C5 N1 C1 Pt1 3.1(7) . . . . ?
C1 N1 C2 C3 -0.3(7) . . . . ?
C5 N1 C2 C3 178.8(6) . . . . ?
N1 C2 C3 N2 0.2(7) . . . . ?
C1 N2 C3 C2 -0.1(7) . . . . ?
C4 N2 C3 C2 -178.8(5) . . . . ?
C1 N1 C5 C6 80.9(6) . . . . ?
C2 N1 C5 C6 -98.2(7) . . . . ?
C7 N3 C6 C5 -0.6(9) . . . . ?
C8 N3 C6 C5 175.9(5) . . . . ?
N1 C5 C6 N3 -63.2(7) . . . . ?
C8 N3 C7 N4 -0.7(5) . . . . ?
C6 N3 C7 N4 176.1(5) . . . . ?
C8 N3 C7 Pt1 -178.6(4) . . . . ?
C6 N3 C7 Pt1 -1.8(8) . . . . ?
C9 N4 C7 N3 0.5(5) . . . . ?
C10 N4 C7 N3 -175.9(5) . . . . ?
C9 N4 C7 Pt1 178.6(4) . . . . ?
C10 N4 C7 Pt1 2.2(7) . . . . ?
C7 N3 C8 C9 0.7(6) . . . . ?
C6 N3 C8 C9 -176.5(5) . . . . ?
N3 C8 C9 N4 -0.4(7) . . . . ?
C7 N4 C9 C8 -0.1(7) . . . . ?
C10 N4 C9 C8 176.4(5) . . . . ?
C13 N6 C11 N5 -0.2(5) . . . . ?
C14 N6 C11 N5 177.9(4) . . . . ?
C13 N6 C11 Pt2 -179.7(3) . . . . ?
C14 N6 C11 Pt2 -1.6(7) . . . . ?
C12 N5 C11 N6 -0.8(5) . . . . ?
C15 N5 C11 N6 -178.4(4) . . . . ?
C12 N5 C11 Pt2 178.8(3) . . . . ?
C15 N5 C11 Pt2 1.2(6) . . . . ?
C11 N5 C12 C13 1.4(6) . . . . ?
C15 N5 C12 C13 178.9(5) . . . . ?
N5 C12 C13 N6 -1.5(6) . . . . ?
C11 N6 C13 C12 1.1(6) . . . . ?
C14 N6 C13 C12 -177.0(4) . . . . ?
C16 N7 C15 N5 -53.5(6) . . . . ?
C17 N7 C15 N5 127.7(5) . . . . ?
C11 N5 C15 N7 49.1(6) . . . . ?
C12 N5 C15 N7 -128.2(5) . . . . ?
C18 N8 C16 N7 0.0(5) . . . . ?
C19 N8 C16 N7 -179.6(5) . . . . ?
C18 N8 C16 Pt2 174.5(4) . . . . ?
C19 N8 C16 Pt2 -5.1(8) . . . . ?
C17 N7 C16 N8 0.6(5) . . . . ?
C15 N7 C16 N8 -178.4(4) . . . . ?
C17 N7 C16 Pt2 -174.6(3) . . . . ?
C15 N7 C16 Pt2 6.4(6) . . . . ?
C16 N7 C17 C18 -1.1(6) . . . . ?
C15 N7 C17 C18 177.9(5) . . . . ?
N7 C17 C18 N8 1.0(6) . . . . ?
C16 N8 C18 C17 -0.7(6) . . . . ?
C19 N8 C18 C17 178.9(5) . . . . ?
C22 N10 C20 N9 -0.7(5) . . . . ?
C23 N10 C20 N9 180.0(4) . . . . ?
C22 N10 C20 Pt3 172.8(3) . . . . ?
C23 N10 C20 Pt3 -6.5(7) . . . . ?
C21 N9 C20 N10 1.3(5) . . . . ?
C24 N9 C20 N10 -178.7(4) . . . . ?
C21 N9 C20 Pt3 -173.2(3) . . . . ?
C24 N9 C20 Pt3 6.8(6) . . . . ?
C20 N9 C21 C22 -1.4(5) . . . . ?
C24 N9 C21 C22 178.6(4) . . . . ?
N9 C21 C22 N10 0.8(5) . . . . ?
C20 N10 C22 C21 -0.1(5) . . . . ?
C23 N10 C22 C21 179.3(4) . . . . ?
C20 N9 C24 N11 -54.4(5) . . . . ?
C21 N9 C24 N11 125.6(5) . . . . ?
C25 N11 C24 N9 49.2(5) . . . . ?
C26 N11 C24 N9 -125.2(5) . . . . ?
C27 N12 C25 N11 -0.6(5) . . . . ?
C28 N12 C25 N11 175.3(4) . . . . ?
C27 N12 C25 Pt3 -177.8(4) . . . . ?
C28 N12 C25 Pt3 -1.9(7) . . . . ?
C26 N11 C25 N12 -0.3(5) . . . . ?
C24 N11 C25 N12 -175.5(4) . . . . ?
C26 N11 C25 Pt3 177.3(3) . . . . ?
C24 N11 C25 Pt3 2.1(6) . . . . ?
C25 N11 C26 C27 1.1(6) . . . . ?
C24 N11 C26 C27 176.0(5) . . . . ?
N11 C26 C27 N12 -1.4(7) . . . . ?
C25 N12 C27 C26 1.3(7) . . . . ?
C28 N12 C27 C26 -174.7(5) . . . . ?

_refine_diff_density_max         2.596
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.127



####################################################################### 
# 
# 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_6-Pt2-C1-RhCod-PF6-I41-SQ
_database_code_depnum_ccdc_archive 'CCDC 2238724'
loop_
_audit_author_name
_audit_author_address
'Takanori Nishioka'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.01.11 svn.r2f8d729c for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         
'C26 H36 N8 Pt2 Rh S2, F6 P, 2[C2H3N], 1[C2H3N]'
_chemical_formula_sum            'C32 H45 F6 N11 P1 Pt2 Rh1 S2'
_chemical_formula_weight         1285.946
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00613 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10266 0.09520 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Pt -1.60878 8.42245 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.68830 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Rh -1.09623 0.92322 19.29570 14.35010 4.73425 1.28918 0.75154 8.21758 25.87490
98.60620 5.32800 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12450 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           ' I 4bw'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z+3/4
3 y+1/2,-x,z+3/4
4 -x,-y,z
5 x+1/2,y+1/2,z+1/2
6 -y+1,x+1/2,z+5/4
7 y+1,-x+1/2,z+5/4
8 -x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      80
_cell_length_a                   12.3687(11)
_cell_length_b                   12.3687(11)
_cell_length_c                   27.8127(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4254.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5534
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.29
_exptl_absorpt_coefficient_mu    7.141
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_description       prism
_exptl_crystal_F_000             2452.888
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.031
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.9969
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21520
_diffrn_reflns_point_group_measured_fraction_full 0.9958
_diffrn_reflns_point_group_measured_fraction_max 0.9963
_diffrn_reflns_theta_full        25.2425
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.29
_diffrn_ambient_temperature      193.35
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              35
_reflns_limit_l_min              -36
_reflns_number_gt                4121
_reflns_number_total             4875
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    SIR97
_refine_diff_density_max         1.8008
_refine_diff_density_min         -2.2187
_refine_diff_density_rms         0.2241
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.042(6)
_refine_ls_d_res_high            0.7699
_refine_ls_d_res_low             6.1843
_refine_ls_goodness_of_fit_ref   1.0062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     290
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      0.9761
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+8.2668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1169
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C10-C11
 1.37 with sigma of 0.02
 C10-C17 = C13-C14
 1.5 with sigma of 0.02
 C11-C12
 1.52 with sigma of 0.02
 C12-C13
 1.54 with sigma of 0.02
 C14-C15
 1.36 with sigma of 0.02
 C15-C16
 1.51 with sigma of 0.02
 C16-C17
 1.53 with sigma of 0.02
 C10-C12
 2.58 with sigma of 0.04
 C10-C16 = C15-C17
 2.54 with sigma of 0.04
 C11-C13 = C12-C14
 2.55 with sigma of 0.04
 C13-C15 = C14-C16
 2.56 with sigma of 0.04
 C11-C10 \\sim C15-C14
 with sigma of 0.02
 C17-C10 \\sim C12-C11 \\sim C16-C15 \\sim C14-C13 \\sim C17-C16 \\sim C12-C13
 with sigma of 0.02
 C10-C12 \\sim C10-C16 \\sim C11-C13 \\sim C11-C17 \\sim C12-C14 \\sim C13-C15
\\sim C14-C16 \\sim C15-C17
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 P1, F3, F3, F1, F1, F5, F5, F2, F2, F4, F4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C11, C12, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, N1, C2, C5, N2, C3, N3, C4, C6, C7, N4, C8, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F2(0.5) F3(0.5) F4(0.5) F5(0.5) C10(0.5) C11(0.5) C12(0.5)
 C13(0.5) C14(0.5) C15(0.5) C16(0.5) C17(0.5) C1a(0.5) C19(0.5) H1aa(0.5)
 H1ab(0.5) H1ac(0.5) N5(0.5) H17a(0.5) H17b(0.5) H11(0.5) H14(0.5) H15(0.5)
 H10(0.5) H12a(0.5) H12b(0.5) H13a(0.5) H13b(0.5) H16a(0.5) H16b(0.5)
 Fixed Uiso: C18(0.125883) N19(0.125717) C20(0.1259) C23(0.08) C21(0.08)
 N5(0.016421) C19(0.089446) C1a(0.089441)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C15(H15), C10(H10)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C17(H17a,H17b), C12(H12a,H12b), C13(H13a,H13b), C16(H16a,H16b)
6.c Me refined with riding coordinates:
 C4(H4a,H4b,H4c), C9(H9a,H9b,H9c)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.50005(3) 0.12697(3) 0.562489(9) 0.02800(11) Uani 1.000000 1 . . . .
Rh1 Rh 0.5 0.0 0.46469(2) 0.0444(3) Uani 1.000000 2 S T P .
S1 S 0.62208(18) -0.00040(19) 0.53024(9) 0.0268(6) Uani 1.000000 1 . . . .
P1 P 1.0 0.5 0.52390(13) 0.0442(10) Uani 1.000000 2 S TU P .
F1 F 0.8734(4) 0.5014(6) 0.5236(3) 0.062(3) Uani 1.000000 1 . U . -1
F2 F 0.9981(11) 0.4352(13) 0.5746(5) 0.051(4) Uani 0.500000 1 . U P -2
F3 F 1.0002(13) 0.3980(13) 0.5508(5) 0.058(4) Uani 0.500000 1 . U P -1
F4 F 1.0038(13) 0.3759(16) 0.4992(5) 0.082(5) Uani 0.500000 1 . U P -2
F5 F 1.0053(12) 0.4546(13) 0.4686(5) 0.072(5) Uani 0.500000 1 . U P -1
N1 N 0.5945(7) 0.2711(6) 0.6349(3) 0.0332(15) Uani 1.000000 1 . U . .
N2 N 0.7056(7) 0.2661(6) 0.5748(3) 0.0377(19) Uani 1.000000 1 . U . .
N3 N 0.4058(7) 0.2708(7) 0.6357(3) 0.0358(16) Uani 1.000000 1 . U . .
N4 N 0.2946(7) 0.2705(7) 0.5751(3) 0.0359(18) Uani 1.000000 1 . U . .
C1 C 0.6136(9) 0.2249(8) 0.5903(4) 0.033(2) Uani 1.000000 1 . U . .
C2 C 0.6791(10) 0.3436(11) 0.6457(5) 0.059(3) Uani 1.000000 1 . U . .
H2 H 0.6853(10) 0.3882(11) 0.6733(5) 0.071(4) Uiso 1.000000 1 R . . .
C3 C 0.7504(10) 0.3365(8) 0.6083(4) 0.042(2) Uani 1.000000 1 . U . .
H3 H 0.8178(10) 0.3729(8) 0.6057(4) 0.051(3) Uiso 1.000000 1 R . . .
C4 C 0.7531(14) 0.2441(16) 0.5243(5) 0.102(6) Uani 1.000000 1 . U . .
H4a H 0.8217(14) 0.2829(16) 0.5207(5) 0.123(7) Uiso 1.000000 1 R . . .
H4b H 0.7656(14) 0.1664(16) 0.5203(5) 0.123(7) Uiso 1.000000 1 R . . .
H4c H 0.7021(14) 0.2691(16) 0.4997(5) 0.123(7) Uiso 1.000000 1 R . . .
C5 C 0.5022(8) 0.2518(8) 0.6617(4) 0.0366(15) Uani 1.000000 1 . U . .
H5a H 0.5029(8) 0.1757(8) 0.6729(4) 0.0439(18) Uiso 1.000000 1 R . . .
H5b H 0.5030(8) 0.2988(8) 0.6905(4) 0.0439(18) Uiso 1.000000 1 R . . .
C6 C 0.3872(9) 0.2254(8) 0.5894(4) 0.033(2) Uani 1.000000 1 . U . .
C7 C 0.3176(9) 0.3373(10) 0.6464(4) 0.047(3) Uani 1.000000 1 . U . .
H7 H 0.3054(9) 0.3762(10) 0.6753(4) 0.057(3) Uiso 1.000000 1 R . . .
C8 C 0.2548(10) 0.3349(9) 0.6081(4) 0.045(3) Uani 1.000000 1 . U . .
H8 H 0.1894(10) 0.3746(9) 0.6048(4) 0.054(3) Uiso 1.000000 1 R . . .
C9 C 0.2480(9) 0.2483(8) 0.5293(4) 0.034(2) Uani 1.000000 1 . U . .
H9a H 0.2942(9) 0.1975(8) 0.5117(4) 0.041(2) Uiso 1.000000 1 R . . .
H9b H 0.1761(9) 0.2165(8) 0.5337(4) 0.041(2) Uiso 1.000000 1 R . . .
H9c H 0.2416(9) 0.3157(8) 0.5110(4) 0.041(2) Uiso 1.000000 1 R . . .
C10 C 0.6128(18) 0.0894(15) 0.4194(8) 0.057(5) Uani 0.500000 1 D U P -1
C11 C 0.613(2) -0.0190(17) 0.4095(8) 0.058(5) Uani 0.500000 1 D U P -1
C12 C 0.5650(17) -0.073(2) 0.3656(7) 0.061(5) Uani 0.500000 1 D U P -1
C13 C 0.4440(17) -0.057(2) 0.3613(7) 0.066(6) Uani 0.500000 1 D U P -1
C14 C 0.387(2) -0.0155(16) 0.4058(8) 0.056(5) Uani 0.500000 1 D U P -1
C15 C 0.3892(15) 0.0895(15) 0.4209(7) 0.047(4) Uani 0.500000 1 D U P -1
C16 C 0.4379(14) 0.1708(17) 0.3862(7) 0.054(5) Uani 0.500000 1 D U P -1
C17 C 0.5621(14) 0.1763(18) 0.3883(8) 0.063(6) Uani 0.500000 1 D U P -1
H17a H 0.5838(14) 0.2481(18) 0.4008(8) 0.076(7) Uiso 0.500000 1 R . P -1
H17b H 0.5911(14) 0.1696(18) 0.3552(8) 0.076(7) Uiso 0.500000 1 R . P -1
H11 H 0.680(2) -0.0556(17) 0.4207(8) 0.070(6) Uiso 0.500000 1 R . P -1
H14 H 0.319(2) -0.0550(16) 0.4141(8) 0.067(6) Uiso 0.500000 1 R . P -1
H15 H 0.3225(15) 0.1146(15) 0.4378(7) 0.056(5) Uiso 0.500000 1 R . P -1
H10 H 0.6790(18) 0.1142(15) 0.4369(8) 0.068(6) Uiso 0.500000 1 R . P -1
H12a H 0.6004(17) -0.043(2) 0.3365(7) 0.073(7) Uiso 0.500000 1 R . P -1
H12b H 0.5807(17) -0.151(2) 0.3669(7) 0.073(7) Uiso 0.500000 1 R . P -1
H13a H 0.4302(17) -0.005(2) 0.3347(7) 0.079(7) Uiso 0.500000 1 R . P -1
H13b H 0.4111(17) -0.127(2) 0.3521(7) 0.079(7) Uiso 0.500000 1 R . P -1
H16a H 0.4156(14) 0.1517(17) 0.3531(7) 0.065(6) Uiso 0.500000 1 R . P -1
H16b H 0.4082(14) 0.2433(17) 0.3935(7) 0.065(6) Uiso 0.500000 1 R . P -1


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 Pt1 3.1409(8) 4_655 y
Pt1 Rh1 3.1409(7) . y
Pt1 S1 2.353(2) 4_655 y
Pt1 S1 2.359(2) . y
Pt1 C1 2.010(11) . y
Pt1 C6 1.998(11) . y
Rh1 S1 2.367(3) 4_655 y
Rh1 S1 2.367(3) . y
Rh1 C10 2.18(2) . y
Rh1 C10 2.18(2) 4_655 y
Rh1 C11 2.09(3) . y
Rh1 C11 2.09(3) 4_655 y
Rh1 C14 2.16(3) . y
Rh1 C14 2.16(3) 4_655 y
Rh1 C15 2.142(19) . y
Rh1 C15 2.142(19) 4_655 y
P1 F1 1.566(6) 4_765 ?
P1 F1 1.566(6) . ?
P1 F2 1.621(14) 4_765 ?
P1 F2 1.621(14) . ?
P1 F3 1.467(15) 4_765 ?
P1 F3 1.467(15) . ?
P1 F4 1.682(18) 4_765 ?
P1 F4 1.682(18) . ?
P1 F5 1.638(13) 4_765 ?
P1 F5 1.638(13) . ?
N1 C1 1.386(13) . ?
N1 C2 1.411(14) . ?
N1 C5 1.384(13) . ?
N2 C1 1.319(13) . ?
N2 C3 1.391(13) . ?
N2 C4 1.548(16) . ?
N3 C5 1.415(13) . ?
N3 C6 1.423(13) . ?
N3 C7 1.399(13) . ?
N4 C6 1.335(14) . ?
N4 C8 1.311(13) . ?
N4 C9 1.425(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(16) . ?
C3 H3 0.9500 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.319(15) . ?
C8 H8 0.9500 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 C11 1.369(15) . ?
C10 C17 1.517(13) . ?
C10 H10 1.0000 . ?
C11 C12 1.512(13) . ?
C11 H11 1.0000 . ?
C12 C13 1.513(13) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C13 C14 1.517(13) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C14 C15 1.364(15) . ?
C14 H14 1.0000 . ?
C15 C16 1.517(13) . ?
C15 H15 1.0000 . ?
C16 C17 1.540(13) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?

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
S1 Pt1 Rh1 48.48(6) 4_655 . y
S1 Pt1 Rh1 48.46(6) . . y
C1 Pt1 Rh1 129.4(3) . . y
C1 Pt1 S1 95.8(3) . . y
C1 Pt1 S1 175.1(3) . 4_655 y
C6 Pt1 Rh1 129.0(3) . . y
C6 Pt1 S1 175.2(3) . . y
C6 Pt1 S1 95.7(3) . 4_655 y
C6 Pt1 C1 88.7(4) . . y
Pt1 Rh1 Pt1 60.001(18) 4_655 . y
S1 Rh1 Pt1 48.24(6) 4_655 4_655 y
S1 Rh1 Pt1 48.10(6) 4_655 . y
S1 Rh1 Pt1 48.10(6) . 4_655 y
S1 Rh1 Pt1 48.24(6) . . y
S1 Rh1 S1 79.27(12) 4_655 . y
C10 Rh1 Pt1 138.9(5) . 4_655 y
C10 Rh1 Pt1 104.2(5) 4_655 4_655 y
C10 Rh1 Pt1 104.2(5) . . y
C10 Rh1 Pt1 138.9(5) 4_655 . y
C10 Rh1 S1 92.1(5) 4_655 4_655 y
C10 Rh1 S1 148.4(5) 4_655 . y
C10 Rh1 S1 148.4(5) . 4_655 y
C10 Rh1 S1 92.1(5) . . y
C10 Rh1 C10 109.5(11) 4_655 . y
C11 Rh1 Pt1 133.9(6) 4_655 4_655 y
C11 Rh1 Pt1 133.9(6) . . y
C11 Rh1 Pt1 125.5(6) 4_655 . y
C11 Rh1 Pt1 125.5(6) . 4_655 y
C11 Rh1 S1 173.1(6) 4_655 . y
C11 Rh1 S1 98.1(6) . . y
C11 Rh1 S1 173.1(6) . 4_655 y
C11 Rh1 S1 98.1(6) 4_655 4_655 y
C11 Rh1 C10 86.9(8) . 4_655 y
C11 Rh1 C10 37.4(5) . . y
C11 Rh1 C10 37.4(5) 4_655 4_655 y
C11 Rh1 C10 86.9(8) 4_655 . y
C11 Rh1 C11 85.3(13) . 4_655 y
C14 Rh1 Pt1 134.4(5) 4_655 4_655 y
C14 Rh1 Pt1 134.4(5) . . y
C14 Rh1 Pt1 127.6(5) 4_655 . y
C14 Rh1 Pt1 127.6(5) . 4_655 y
C14 Rh1 S1 99.7(5) 4_655 . y
C14 Rh1 S1 174.7(5) 4_655 4_655 y
C14 Rh1 S1 174.7(5) . . y
C14 Rh1 S1 99.7(5) . 4_655 y
C14 Rh1 C10 26.3(7) 4_655 . y
C14 Rh1 C10 91.3(7) . . y
C14 Rh1 C10 91.3(7) 4_655 4_655 y
C14 Rh1 C10 26.3(7) . 4_655 y
C14 Rh1 C11 11.7(7) 4_655 . y
C14 Rh1 C11 82.3(6) 4_655 4_655 y
C14 Rh1 C11 11.7(7) . 4_655 y
C14 Rh1 C11 82.3(6) . . y
C14 Rh1 C14 81.7(12) . 4_655 y
C15 Rh1 Pt1 138.7(5) 4_655 . y
C15 Rh1 Pt1 103.6(5) 4_655 4_655 y
C15 Rh1 Pt1 103.6(5) . . y
C15 Rh1 Pt1 138.7(5) . 4_655 y
C15 Rh1 S1 147.9(5) . . y
C15 Rh1 S1 147.9(5) 4_655 4_655 y
C15 Rh1 S1 91.7(5) . 4_655 y
C15 Rh1 S1 91.7(5) 4_655 . y
C15 Rh1 C10 79.6(7) . . y
C15 Rh1 C10 79.6(7) 4_655 4_655 y
C15 Rh1 C10 61.6(7) . 4_655 y
C15 Rh1 C10 61.6(7) 4_655 . y
C15 Rh1 C11 25.3(7) . 4_655 y
C15 Rh1 C11 25.3(7) 4_655 . y
C15 Rh1 C11 93.8(8) . . y
C15 Rh1 C11 93.8(8) 4_655 4_655 y
C15 Rh1 C14 86.5(8) . 4_655 y
C15 Rh1 C14 36.9(5) . . y
C15 Rh1 C14 86.5(8) 4_655 . y
C15 Rh1 C14 36.9(5) 4_655 4_655 y
C15 Rh1 C15 110.6(10) 4_655 . y
Rh1 S1 Pt1 83.42(7) . 4_655 ?
Rh1 S1 Pt1 83.30(7) . . ?
F1 P1 F1 179.4(7) 4_765 . ?
F2 P1 F1 90.8(6) . 4_765 ?
F2 P1 F1 89.8(6) 4_765 4_765 ?
F2 P1 F1 89.8(6) . . ?
F2 P1 F1 90.8(6) 4_765 . ?
F2 P1 F2 59.3(11) 4_765 . ?
F3 P1 F1 90.8(7) . . ?
F3 P1 F1 89.5(7) 4_765 . ?
F3 P1 F1 89.5(7) . 4_765 ?
F3 P1 F1 90.8(7) 4_765 4_765 ?
F3 P1 F2 88.9(9) 4_765 . ?
F3 P1 F2 88.9(9) . 4_765 ?
F3 P1 F2 29.7(7) 4_765 4_765 ?
F3 P1 F2 29.7(7) . . ?
F3 P1 F3 118.6(12) . 4_765 ?
F4 P1 F1 87.7(6) . 4_765 ?
F4 P1 F1 92.0(6) . . ?
F4 P1 F1 87.7(6) 4_765 . ?
F4 P1 F1 92.0(6) 4_765 4_765 ?
F4 P1 F2 84.5(8) . . ?
F4 P1 F2 84.5(8) 4_765 4_765 ?
F4 P1 F2 143.6(8) . 4_765 ?
F4 P1 F2 143.6(8) 4_765 . ?
F4 P1 F3 173.2(9) . 4_765 ?
F4 P1 F3 54.8(9) . . ?
F4 P1 F3 54.8(9) 4_765 4_765 ?
F4 P1 F3 173.2(9) 4_765 . ?
F4 P1 F4 131.8(12) 4_765 . ?
F5 P1 F1 87.2(6) . 4_765 ?
F5 P1 F1 92.2(6) 4_765 4_765 ?
F5 P1 F1 92.2(6) . . ?
F5 P1 F1 87.2(6) 4_765 . ?
F5 P1 F2 130.3(8) 4_765 4_765 ?
F5 P1 F2 170.0(8) 4_765 . ?
F5 P1 F2 130.3(8) . . ?
F5 P1 F2 170.0(8) . 4_765 ?
F5 P1 F3 140.7(8) . 4_765 ?
F5 P1 F3 140.7(8) 4_765 . ?
F5 P1 F3 100.6(8) . . ?
F5 P1 F3 100.6(8) 4_765 4_765 ?
F5 P1 F4 45.8(7) . . ?
F5 P1 F4 86.0(9) . 4_765 ?
F5 P1 F4 86.0(9) 4_765 . ?
F5 P1 F4 45.8(7) 4_765 4_765 ?
F5 P1 F5 40.4(11) 4_765 . ?
C2 N1 C1 108.9(9) . . ?
C5 N1 C1 123.5(9) . . ?
C5 N1 C2 127.4(9) . . ?
C3 N2 C1 111.4(9) . . ?
C4 N2 C1 123.8(9) . . ?
C4 N2 C3 124.6(9) . . ?
C6 N3 C5 122.3(9) . . ?
C7 N3 C5 130.3(9) . . ?
C7 N3 C6 107.4(9) . . ?
C8 N4 C6 111.5(9) . . ?
C9 N4 C6 122.3(9) . . ?
C9 N4 C8 126.2(10) . . ?
N1 C1 Pt1 118.3(8) . . ?
N2 C1 Pt1 135.2(8) . . ?
N2 C1 N1 106.4(9) . . ?
H2 C2 N1 127.0(6) . . ?
C3 C2 N1 106.1(10) . . ?
C3 C2 H2 127.0(7) . . ?
C2 C3 N2 107.1(10) . . ?
H3 C3 N2 126.5(6) . . ?
H3 C3 C2 126.5(7) . . ?
H4a C4 N2 109.5 . . ?
H4b C4 N2 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 N2 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
N3 C5 N1 113.0(9) . . ?
H5a C5 N1 109.0(5) . . ?
H5a C5 N3 109.0(5) . . ?
H5b C5 N1 109.0(5) . . ?
H5b C5 N3 109.0(5) . . ?
H5b C5 H5a 107.8 . . ?
N3 C6 Pt1 117.8(7) . . ?
N4 C6 Pt1 137.9(8) . . ?
N4 C6 N3 104.1(9) . . ?
H7 C7 N3 127.0(6) . . ?
C8 C7 N3 105.9(10) . . ?
C8 C7 H7 127.0(7) . . ?
C7 C8 N4 111.0(11) . . ?
H8 C8 N4 124.5(6) . . ?
H8 C8 C7 124.5(7) . . ?
H9a C9 N4 109.5 . . ?
H9b C9 N4 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 N4 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C11 C10 Rh1 67.6(15) . . ?
C17 C10 Rh1 115.1(14) . . ?
C17 C10 C11 125.3(19) . . ?
H10 C10 Rh1 113.5(5) . . ?
H10 C10 C11 113.5(13) . . ?
H10 C10 C17 113.5(11) . . ?
C10 C11 Rh1 75.1(15) . 4_655 ?
C12 C11 Rh1 112.5(15) . 4_655 ?
C12 C11 C10 126.5(19) . . ?
H11 C11 Rh1 112.3(6) . 4_655 ?
H11 C11 C10 112.3(13) . . ?
H11 C11 C12 112.3(11) . . ?
C13 C12 C11 113.1(14) . . ?
H12a C12 C11 109.0(13) . . ?
H12a C12 C13 109.0(13) . . ?
H12b C12 C11 109.0(12) . . ?
H12b C12 C13 109.0(15) . . ?
H12b C12 H12a 107.8 . . ?
C14 C13 C12 116.3(15) . . ?
H13a C13 C12 108.2(14) . . ?
H13a C13 C14 108.2(13) . . ?
H13b C13 C12 108.2(13) . . ?
H13b C13 C14 108.2(12) . . ?
H13b C13 H13a 107.4 . . ?
C13 C14 Rh1 110.1(14) . 4_655 ?
C15 C14 Rh1 70.7(13) . 4_655 ?
C15 C14 C13 124.0(17) . . ?
H14 C14 Rh1 114.6(5) . 4_655 ?
H14 C14 C13 114.6(12) . . ?
H14 C14 C15 114.6(11) . . ?
C14 C15 Rh1 72.4(14) . . ?
C16 C15 Rh1 116.8(12) . . ?
C16 C15 C14 116.5(16) . . ?
H15 C15 Rh1 114.9(5) . . ?
H15 C15 C14 114.9(11) . . ?
H15 C15 C16 114.9(10) . . ?
C17 C16 C15 113.7(13) . . ?
H16a C16 C15 108.8(11) . . ?
H16a C16 C17 108.8(12) . . ?
H16b C16 C15 108.8(10) . . ?
H16b C16 C17 108.8(12) . . ?
H16b C16 H16a 107.7 . . ?
C16 C17 C10 113.7(14) . . ?
H17a C17 C10 108.8(12) . . ?
H17a C17 C16 108.8(12) . . ?
H17b C17 C10 108.8(13) . . ?
H17b C17 C16 108.8(11) . . ?
H17b C17 H17a 107.68491242(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 C1 N1 C2 -174.9(9) . . . . ?
Pt1 C1 N1 C5 1.3(10) . . . . ?
Pt1 C1 N2 C3 176.0(11) . . . . ?
Pt1 C1 N2 C4 -0.2(16) . . . . ?
Pt1 C6 N3 C5 2.6(9) . . . . ?
Pt1 C6 N3 C7 179.2(8) . . . . ?
Pt1 C6 N4 C8 -177.0(12) . . . . ?
Pt1 C6 N4 C9 3.2(13) . . . . ?
Rh1 C10 C11 C12 107.2(13) 4_655 . . . ?
Rh1 C10 C11 C12 107.2(13) . . . . ?
Rh1 C10 C17 C16 -11.8(16) 4_655 . . . ?
Rh1 C10 C17 C16 -11.8(16) . . . . ?
Rh1 C11 C10 C17 -105.7(13) 4_655 . . . ?
Rh1 C11 C10 C17 -105.7(13) . . . . ?
Rh1 C11 C12 C13 25.4(19) . . . . ?
Rh1 C11 C12 C13 25.4(19) 4_655 . . . ?
Rh1 C14 C13 C12 -3.1(17) 4_655 . . . ?
Rh1 C14 C13 C12 -3.1(17) . . . . ?
Rh1 C14 C15 C16 111.7(10) . . . . ?
Rh1 C14 C15 C16 111.7(10) 4_655 . . . ?
Rh1 C15 C14 C13 -101.7(12) 4_655 . . . ?
Rh1 C15 C14 C13 -101.7(12) . . . . ?
Rh1 C15 C16 C17 -0.2(17) . . . . ?
Rh1 C15 C16 C17 -0.2(17) 4_655 . . . ?
N1 C1 N2 C3 1.6(10) . . . . ?
N1 C1 N2 C4 -174.6(11) . . . . ?
N1 C2 C3 N2 3.3(11) . . . . ?
N1 C5 N3 C6 50.6(10) . . . . ?
N1 C5 N3 C7 -125.1(9) . . . . ?
N3 C6 N4 C8 -1.8(10) . . . . ?
N3 C6 N4 C9 178.4(7) . . . . ?
N3 C7 C8 N4 1.8(11) . . . . ?
C10 C11 C12 C13 -62(3) . . . . ?
C10 C17 C16 C15 8(2) . . . . ?
C11 C12 C13 C14 -14(2) . . . . ?
C12 C13 C14 C15 77(3) . . . . ?
C13 C14 C15 C16 10(3) . . . . ?
C14 C15 C16 C17 -83(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 248 electrons were 
found in a volume of 1356Å³ in 2 voids per unit cell. 
This is consistent with the presence of 2[C2H3N], 1[C2H3N] per Formula Unit 
which account for 264 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.001 175.2 36.0 '2 MeCN'
2 0.000 0.000 0.464 164.3 26.1 '1 MeCN'
3 0.000 0.500 0.714 164.3 26.1 '1 MeCN'
4 0.000 0.500 0.249 175.2 36.0 '2 MeCN'
5 0.500 0.000 0.749 175.2 36.0 '2 MeCN'
6 0.500 0.000 0.214 164.3 26.1 '1 MeCN'
7 0.500 0.500 0.964 164.3 26.1 '1 MeCN'
8 0.500 0.500 0.499 175.2 36.0 '2 MeCN'

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C10 C11 1 1.3700 0.0200 0.0008
C10 C12 1 2.5800 0.0400 0.0068
C10 C16 1 2.5400 0.0400 -0.0191
C10 C17 1 1.5000 0.0200 -0.0166
C11 C12 1 1.5200 0.0200 0.0083
C11 C13 1 2.5500 0.0400 0.0264
C12 C13 1 1.5400 0.0200 0.0266
C12 C14 1 2.5500 0.0400 -0.0237
C13 C14 1 1.5000 0.0200 -0.0166
C13 C15 1 2.5600 0.0400 0.0151
C14 C15 1 1.3600 0.0200 -0.0043
C14 C16 1 2.5600 0.0400 0.1091
C15 C16 1 1.5100 0.0200 -0.0066
C15 C17 1 2.5400 0.0400 -0.0191
C16 C17 1 1.5300 0.0200 -0.0098

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C10 C12 1 3
C10 C16 1 3
C11 C10 1 1
C11 C13 1 3
C11 C17 1 3
C12 C11 1 2
C12 C13 1 2
C12 C14 1 3
C13 C15 1 3
C14 C13 1 2
C14 C16 1 3
C15 C14 1 1
C15 C17 1 3
C16 C15 1 2
C17 C10 1 2
C17 C16 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3667 0.0025 0.0025
2 0.0200 1.5191 0.0094 0.0207
3 0.0500 2.5436 0.0382 0.0927

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
P1 F1 0.010000 -0.004775 -0.000289 0.011104
P1 F2 0.010000 0.012112 -0.007545 -0.025712
P1 F3 0.010000 0.013821 -0.025706 -0.008008
P1 F4 0.010000 -0.010278 -0.015601 -0.017558
P1 F5 0.010000 0.010223 0.009305 -0.015917
F1 F2 0.010000 0.000733 -0.015590 -0.004936
F1 F3 0.010000 0.013162 -0.035140 -0.008336
F1 F4 0.010000 -0.013335 0.027496 -0.018643
F1 F5 0.010000 -0.002063 0.010313 -0.001719
F2 F3 0.010000 0.005774 0.001519 -0.000939
F2 F4 0.010000 0.004792 0.000435 -0.008084
F2 F5 0.010000 0.023042 0.007604 -0.006037
F3 F4 0.010000 0.004742 0.005200 -0.005200
F3 F5 0.010000 0.028185 0.016324 -0.009932
F4 F5 0.010000 0.015028 0.005688 0.002350
N1 N2 0.001000 0.001126 -0.001382 -0.000256
N1 N3 0.001000 0.000600 0.001255 0.000224
N1 C1 0.001000 0.000609 -0.000058 -0.000503
N1 C2 0.001000 0.000607 -0.000129 -0.000353
N1 C3 0.001000 -0.000367 -0.000842 -0.000147
N1 C5 0.001000 -0.000628 0.000540 -0.000067
N2 C1 0.001000 0.000226 0.000316 0.000022
N2 C2 0.001000 -0.000555 0.000734 -0.000646
N2 C3 0.001000 0.000504 -0.000106 -0.000260
N2 C4 0.001000 0.001199 -0.000465 -0.000417
N3 N4 0.001000 -0.001540 0.000796 -0.000137
N3 C5 0.001000 -0.001059 -0.000607 -0.000599
N3 C6 0.001000 -0.000446 -0.000212 -0.000477
N3 C7 0.001000 0.000400 -0.000641 -0.000185
N3 C8 0.001000 -0.000844 0.001236 -0.000016
N4 C6 0.001000 -0.000346 -0.000103 0.000072
N4 C7 0.001000 -0.000535 0.000234 -0.000395
N4 C8 0.001000 -0.000107 0.000353 -0.000066
N4 C9 0.001000 -0.000001 -0.000153 0.000317
C1 C2 0.001000 -0.000590 0.000437 -0.001011
C1 C3 0.001000 -0.000199 -0.000063 -0.000663
C1 C4 0.001000 0.000425 -0.000431 -0.000891
C1 C5 0.001000 0.000552 0.000868 0.000367
C2 C3 0.001000 -0.000254 -0.000306 0.000079
C2 C5 0.001000 -0.002001 0.000402 -0.000376
C3 C4 0.001000 -0.002606 -0.002600 -0.000530
C5 C6 0.001000 -0.000388 0.001036 0.000646
C5 C7 0.001000 -0.002124 0.001165 0.001763
C6 C7 0.001000 -0.000051 0.000153 -0.001090
C6 C8 0.001000 0.000169 0.000520 -0.000631
C6 C9 0.001000 -0.000439 -0.000004 -0.000394
C7 C8 0.001000 -0.000364 -0.000024 -0.000207
C8 C9 0.001000 -0.000927 -0.000425 0.000726
C10 C11 0.004000 0.001778 0.001009 0.001403
C10 C12 0.004000 0.007604 0.001195 -0.000506
C10 C16 0.004000 0.005858 -0.001788 0.003927
C10 C17 0.004000 -0.004004 -0.000024 -0.000175
C11 C12 0.004000 0.002501 0.000164 -0.001776
C11 C13 0.004000 -0.001253 -0.007980 -0.008763
C11 C17 0.004000 0.001094 0.003559 -0.001927
C12 C13 0.004000 -0.002480 0.000793 -0.001864
C12 C14 0.004000 0.002876 -0.004210 0.007848
C13 C14 0.004000 -0.001481 -0.000857 0.002217
C13 C15 0.004000 -0.006306 0.010549 -0.001323
C14 C15 0.004000 -0.001013 0.003991 -0.001972
C14 C16 0.004000 0.000498 -0.006554 0.003259
C15 C16 0.004000 0.000741 -0.002515 0.001993
C15 C17 0.004000 -0.013254 0.003744 -0.007703
C16 C17 0.004000 0.000656 0.001230 -0.000416

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C10 0.0050
C11 0.0050
C14 0.0010

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C10 C11 0.0400
C10 C17 0.0400
C11 C12 0.0400
C12 C13 0.0400
C13 C14 0.0400
C14 C15 0.0400
C15 C16 0.0400
C16 C17 0.0400

####################################################################### 
# 
# 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_Pt3AgPt3-C2-PF6-Nov23
_database_code_depnum_ccdc_archive 'CCDC 2238725'
loop_
_audit_author_name
_audit_author_address
'Takanori Nishioka'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            '(C72 H102 Ag3 N30 Pt6 S4) 7(F6 P) '
_chemical_formula_moiety         'C72 H102 Ag3 F42 N30 P7 Pt6 S4'
_chemical_formula_weight         4024.93
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.814(7)
_cell_length_b                   17.820(7)
_cell_length_c                   22.082(9)
_cell_angle_alpha                101.846(7)
_cell_angle_beta                 92.738(12)
_cell_angle_gamma                92.657(5)
_cell_volume                     6458(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4498
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    193
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3800.00
_exptl_absorpt_coefficient_mu    7.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.931

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      193
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            66567
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             29011
_reflns_number_gt                23665
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1643
_refine_ls_wR_factor_gt          0.1521
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         29011
_refine_ls_number_parameters     1483
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0683P)²+40.7372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         3.22
_refine_diff_density_min         -2.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ag Ag -0.8971 1.1015
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.21898(2) 0.23296(2) 0.37471(2) 0.04343(10) Uani 1 1 d . . . . .
Pt2 Pt 0.20759(2) 0.11550(2) 0.23474(2) 0.04094(10) Uani 1 1 d . . . . .
Pt3 Pt 0.10552(2) 0.08175(2) 0.34487(2) 0.04502(10) Uani 1 1 d . . . . .
Pt4 Pt -0.20189(2) 0.26490(2) 0.14511(2) 0.04698(10) Uani 1 1 d . . . . .
Pt5 Pt -0.18904(2) 0.39885(2) 0.26183(2) 0.03960(9) Uani 1 1 d . . . . .
Pt6 Pt -0.07467(2) 0.41307(2) 0.14917(2) 0.04038(9) Uani 1 1 d . . . . .
Ag1 Ag 0.01071(4) 0.25588(4) 0.25660(3) 0.04467(17) Uani 1 1 d . . . . .
Ag2 Ag 0.35067(6) 0.02252(6) 0.36603(5) 0.0706(3) Uani 1 1 d . . . . .
Ag3 Ag -0.31951(7) 0.46877(8) 0.11071(5) 0.0902(4) Uani 1 1 d . . . . .
S1 S 0.11375(14) 0.19046(14) 0.29627(11) 0.0436(5) Uani 1 1 d . . . . .
S2 S 0.24445(14) 0.10334(14) 0.33635(11) 0.0436(5) Uani 1 1 d . . . . .
S3 S -0.08986(13) 0.32023(13) 0.21245(11) 0.0405(5) Uani 1 1 d . . . . .
S4 S -0.21498(14) 0.39897(15) 0.15529(11) 0.0465(5) Uani 1 1 d . . . . .
P1 P 0.0050(2) 0.8321(2) 0.09327(17) 0.0741(9) Uani 1 1 d . . . . .
P2 P 0.2823(3) 0.6942(2) 0.1687(2) 0.0879(12) Uani 1 1 d . . . . .
P3 P 0.0292(2) 0.6479(2) 0.38629(15) 0.0707(9) Uani 1 1 d . . . . .
P4 P 0.3900(2) 0.0812(3) -0.0615(2) 0.0961(14) Uani 1 1 d . . . . .
P5 P 0.4126(3) 0.3860(3) 0.2442(3) 0.1005(14) Uani 1 1 d . . . . .
P6 P 0.65049(18) 0.15304(19) 0.44351(16) 0.0630(8) Uani 1 1 d . . . . .
P7 P 0.2938(3) 0.1837(3) 0.7000(2) 0.1010(14) Uani 1 1 d . . . . .
F1 F -0.0207(9) 0.7852(7) 0.1423(5) 0.150(5) Uani 1 1 d . . . . .
F2 F 0.0278(8) 0.8786(11) 0.0447(7) 0.213(8) Uani 1 1 d . . . . .
F3 F 0.0684(10) 0.7708(11) 0.0790(8) 0.217(8) Uani 1 1 d . . . . .
F4 F -0.0604(10) 0.8844(8) 0.1090(10) 0.232(9) Uani 1 1 d . . . . .
F5 F -0.0490(13) 0.7776(8) 0.0455(7) 0.237(10) Uani 1 1 d . . . . .
F6 F 0.0637(12) 0.8810(9) 0.1367(8) 0.247(10) Uani 1 1 d . . . . .
F7 F 0.2959(7) 0.6415(6) 0.2176(5) 0.126(4) Uani 1 1 d . . . . .
F8 F 0.2668(8) 0.7478(6) 0.1215(5) 0.147(4) Uani 1 1 d . . . . .
F9 F 0.3438(13) 0.6521(10) 0.1262(8) 0.250(10) Uani 1 1 d . . . . .
F10 F 0.2211(9) 0.7373(10) 0.2113(7) 0.191(7) Uani 1 1 d . . . . .
F11 F 0.2116(11) 0.6390(9) 0.1372(7) 0.214(9) Uani 1 1 d . . . . .
F12 F 0.3452(9) 0.7517(7) 0.2045(8) 0.189(7) Uani 1 1 d . . . . .
F13 F 0.0050(5) 0.6055(5) 0.4402(4) 0.092(3) Uani 1 1 d . . . . .
F14 F 0.0537(8) 0.6909(5) 0.3331(4) 0.126(4) Uani 1 1 d . . . . .
F15 F 0.0667(7) 0.5733(5) 0.3520(5) 0.124(4) Uani 1 1 d . . . . .
F16 F -0.0094(11) 0.7207(6) 0.4214(5) 0.178(7) Uani 1 1 d . . . . .
F17 F -0.0522(7) 0.6162(7) 0.3522(5) 0.137(4) Uani 1 1 d . . . . .
F18 F 0.1085(8) 0.6796(10) 0.4230(5) 0.198(8) Uani 1 1 d . . . . .
F19 F 0.3847(9) -0.0045(7) -0.1037(6) 0.175(6) Uani 1 1 d . . . . .
F20 F 0.3947(6) 0.1651(6) -0.0180(5) 0.136(4) Uani 1 1 d . . . . .
F21 F 0.4496(14) 0.0681(11) -0.0088(11) 0.290(12) Uani 1 1 d . . . . .
F22 F 0.3271(13) 0.1022(9) -0.1043(11) 0.302(14) Uani 1 1 d . . . . .
F23 F 0.3286(10) 0.0484(9) -0.0195(8) 0.233(10) Uani 1 1 d . . . . .
F24 F 0.4633(10) 0.1072(9) -0.0942(7) 0.210(7) Uani 1 1 d . . . . .
F25 F 0.4622(6) 0.3129(7) 0.2509(5) 0.130(4) Uani 1 1 d . . . . .
F26 F 0.3637(8) 0.4566(7) 0.2367(7) 0.172(6) Uani 1 1 d . . . . .
F27 F 0.4164(13) 0.4125(11) 0.3144(6) 0.252(10) Uani 1 1 d . . . . .
F28 F 0.4124(9) 0.3572(10) 0.1694(6) 0.196(7) Uani 1 1 d . . . . .
F29 F 0.3332(7) 0.3333(8) 0.2398(9) 0.201(7) Uani 1 1 d . . . . .
F30 F 0.4929(8) 0.4319(8) 0.2420(9) 0.196(7) Uani 1 1 d . . . . .
F31 F 0.6792(5) 0.0689(5) 0.4336(6) 0.141(5) Uani 1 1 d . . . . .
F32 F 0.6257(5) 0.2399(4) 0.4544(4) 0.091(2) Uani 1 1 d . . . . .
F33 F 0.7321(5) 0.1848(6) 0.4833(4) 0.111(3) Uani 1 1 d . . . . .
F34 F 0.5685(5) 0.1246(6) 0.4073(5) 0.131(4) Uani 1 1 d . . . . .
F35 F 0.6094(6) 0.1454(6) 0.5056(4) 0.118(3) Uani 1 1 d . . . . .
F36 F 0.6936(6) 0.1650(5) 0.3840(4) 0.108(3) Uani 1 1 d . . . . .
F37 F 0.2478(9) 0.1380(8) 0.7413(6) 0.164(5) Uani 1 1 d . . . . .
F38 F 0.3439(9) 0.2270(6) 0.6584(5) 0.145(5) Uani 1 1 d . . . . .
F39 F 0.3062(8) 0.2576(6) 0.7547(5) 0.139(4) Uani 1 1 d . . . . .
F40 F 0.2857(9) 0.1132(7) 0.6468(6) 0.178(6) Uani 1 1 d . . . . .
F41 F 0.3754(9) 0.1545(8) 0.7227(8) 0.182(6) Uani 1 1 d . . . . .
F42 F 0.2183(9) 0.2151(10) 0.6776(7) 0.200(7) Uani 1 1 d . . . . .
N1 N 0.1775(7) 0.3657(7) 0.4738(5) 0.084(4) Uani 1 1 d . . . . .
N2 N 0.1821(5) 0.4018(5) 0.3881(5) 0.060(2) Uani 1 1 d . . . . .
N3 N 0.3071(5) 0.2662(6) 0.4988(4) 0.063(3) Uani 1 1 d . . . . .
N4 N 0.3902(5) 0.2476(5) 0.4272(4) 0.057(2) Uani 1 1 d . . . . .
N5 N 0.2240(7) 0.1485(6) 0.1086(4) 0.067(3) Uani 1 1 d . . . . .
N6 N 0.1056(6) 0.1037(5) 0.1167(5) 0.068(3) Uani 1 1 d . . . . .
N7 N 0.3492(6) 0.0699(7) 0.1609(5) 0.071(3) Uani 1 1 d . . . . .
N8 N 0.2964(6) -0.0272(6) 0.1918(4) 0.063(3) Uani 1 1 d . . . . .
N9 N -0.0573(7) 0.0019(9) 0.3281(7) 0.096(4) Uani 1 1 d . . . . .
N10 N -0.0614(7) 0.1130(8) 0.3841(6) 0.088(4) Uani 1 1 d . . . . .
N11 N 0.0826(8) -0.0800(6) 0.3581(7) 0.090(4) Uani 1 1 d . . . . .
N12 N 0.1529(7) -0.0170(7) 0.4359(5) 0.080(3) Uani 1 1 d . . . . .
N13 N -0.1818(7) 0.0944(7) 0.0944(7) 0.086(4) Uani 1 1 d . . . . .
N14 N -0.1839(7) 0.1198(6) 0.1939(6) 0.078(3) Uani 1 1 d . . . . .
N15 N -0.2964(8) 0.1853(9) 0.0325(6) 0.116(5) Uani 1 1 d . . . . .
N16 N -0.3749(6) 0.2393(8) 0.0984(5) 0.088(4) Uani 1 1 d . . . . .
N17 N -0.2345(5) 0.3499(5) 0.3749(4) 0.052(2) Uani 1 1 d . . . . .
N18 N -0.1105(5) 0.3895(4) 0.3884(4) 0.048(2) Uani 1 1 d . . . . .
N19 N -0.3331(5) 0.4659(5) 0.3297(4) 0.055(2) Uani 1 1 d . . . . .
N20 N -0.2672(5) 0.5476(5) 0.2883(4) 0.051(2) Uani 1 1 d . . . . .
N21 N 0.0824(6) 0.4964(5) 0.1798(4) 0.055(2) Uani 1 1 d . . . . .
N22 N 0.1020(5) 0.3787(5) 0.1419(5) 0.057(2) Uani 1 1 d . . . . .
N23 N -0.0403(6) 0.5574(6) 0.0989(5) 0.063(3) Uani 1 1 d . . . . .
N24 N -0.1133(6) 0.4698(7) 0.0346(4) 0.070(3) Uani 1 1 d . . . . .
N25 N 0.3986(7) 0.0601(6) 0.4655(5) 0.076(3) Uani 1 1 d . . . . .
N26 N 0.4549(8) 0.0130(9) 0.3033(6) 0.103(5) Uani 1 1 d . . . . .
N27 N 0.3147(9) -0.1049(8) 0.3630(6) 0.102(4) Uani 1 1 d . . . . .
N28 N -0.4027(13) 0.4012(16) 0.0315(9) 0.198(11) Uani 1 1 d . . . . .
N29 N -0.4098(12) 0.5347(13) 0.1649(9) 0.149(8) Uani 1 1 d . . . . .
N30 N -0.2694(15) 0.5873(13) 0.0976(12) 0.177(10) Uani 1 1 d . . . . .
C1 C 0.1897(6) 0.3406(6) 0.4109(6) 0.056(3) Uani 1 1 d . . . . .
C2 C 0.1647(10) 0.4418(10) 0.4856(9) 0.107(6) Uani 1 1 d . . . . .
H2 H 0.155853 0.472589 0.524993 0.128 Uiso 1 1 calc R U . . .
C3 C 0.1666(8) 0.4657(7) 0.4326(9) 0.086(5) Uani 1 1 d . . . . .
H3 H 0.158992 0.516131 0.426411 0.103 Uiso 1 1 calc R U . . .
C4 C 0.1910(9) 0.4026(9) 0.3234(8) 0.094(5) Uani 1 1 d . . . . .
H4A H 0.182842 0.454242 0.316297 0.113 Uiso 1 1 calc R U . . .
H4B H 0.244690 0.388031 0.312279 0.113 Uiso 1 1 calc R U . . .
H4C H 0.151392 0.365936 0.297824 0.113 Uiso 1 1 calc R U . . .
C5 C 0.1794(14) 0.3181(18) 0.5204(11) 0.224(18) Uani 1 1 d . . . . .
H5A H 0.174352 0.353945 0.560462 0.268 Uiso 1 1 calc R U . . .
H5B H 0.129133 0.285520 0.512297 0.268 Uiso 1 1 calc R U . . .
C6 C 0.2313(10) 0.2749(11) 0.5304(8) 0.106(6) Uani 1 1 d . . . . .
H6A H 0.204684 0.222864 0.523327 0.127 Uiso 1 1 calc R U . . .
H6B H 0.246332 0.289654 0.575364 0.127 Uiso 1 1 calc R U . . .
C7 C 0.3110(6) 0.2502(6) 0.4363(5) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.3820(7) 0.2728(8) 0.5280(6) 0.075(4) Uani 1 1 d . . . . .
H8 H 0.394281 0.283651 0.571446 0.090 Uiso 1 1 calc R U . . .
C9 C 0.4337(7) 0.2610(8) 0.4841(6) 0.076(4) Uani 1 1 d . . . . .
H9 H 0.490099 0.261704 0.490180 0.091 Uiso 1 1 calc R U . . .
C10 C 0.4234(8) 0.2336(8) 0.3661(6) 0.077(4) Uani 1 1 d . . . . .
H10A H 0.481691 0.234239 0.371085 0.092 Uiso 1 1 calc R U . . .
H10B H 0.402753 0.183330 0.342223 0.092 Uiso 1 1 calc R U . . .
H10C H 0.408060 0.273710 0.344229 0.092 Uiso 1 1 calc R U . . .
C11 C 0.1748(6) 0.1264(6) 0.1489(5) 0.047(2) Uani 1 1 d . . . . .
C12 C 0.1810(15) 0.1397(10) 0.0506(6) 0.111(7) Uani 1 1 d . . . . .
H12 H 0.200168 0.151632 0.013773 0.133 Uiso 1 1 calc R U . . .
C13 C 0.1079(13) 0.1111(9) 0.0580(8) 0.109(7) Uani 1 1 d . . . . .
H13 H 0.065437 0.098369 0.027087 0.130 Uiso 1 1 calc R U . . .
C14 C 0.0342(9) 0.0756(9) 0.1412(9) 0.109(6) Uani 1 1 d . . . . .
H14A H 0.044885 0.074488 0.185038 0.131 Uiso 1 1 calc R U . . .
H14B H -0.008964 0.109753 0.137270 0.131 Uiso 1 1 calc R U . . .
H14C H 0.018340 0.023673 0.117976 0.131 Uiso 1 1 calc R U . . .
C15 C 0.3059(10) 0.1792(10) 0.1197(10) 0.117(7) Uani 1 1 d . . . . .
H15A H 0.326634 0.179435 0.078514 0.140 Uiso 1 1 calc R U . . .
H15B H 0.304031 0.233611 0.140997 0.140 Uiso 1 1 calc R U . . .
C16 C 0.3610(11) 0.1490(12) 0.1510(8) 0.117(7) Uani 1 1 d . . . . .
H16A H 0.369699 0.183276 0.192444 0.141 Uiso 1 1 calc R U . . .
H16B H 0.411262 0.151634 0.129829 0.141 Uiso 1 1 calc R U . . .
C17 C 0.2902(7) 0.0491(6) 0.1944(5) 0.053(3) Uani 1 1 d . . . . .
C18 C 0.3928(10) 0.0084(13) 0.1372(7) 0.106(6) Uani 1 1 d . . . . .
H18 H 0.437329 0.008668 0.112375 0.128 Uiso 1 1 calc R U . . .
C19 C 0.3593(10) -0.0532(11) 0.1566(6) 0.096(6) Uani 1 1 d . . . . .
H19 H 0.376047 -0.104300 0.147522 0.115 Uiso 1 1 calc R U . . .
C20 C 0.2416(10) -0.0769(7) 0.2163(7) 0.086(4) Uani 1 1 d . . . . .
H20A H 0.259938 -0.129227 0.208242 0.103 Uiso 1 1 calc R U . . .
H20B H 0.239221 -0.058064 0.261027 0.103 Uiso 1 1 calc R U . . .
H20C H 0.188353 -0.077057 0.196055 0.103 Uiso 1 1 calc R U . . .
C21 C -0.0108(8) 0.0664(7) 0.3506(6) 0.064(3) Uani 1 1 d . . . . .
C22 C -0.1342(14) 0.0082(19) 0.3459(14) 0.158(14) Uani 1 1 d . . . . .
H22 H -0.177424 -0.029321 0.335264 0.190 Uiso 1 1 calc R U . . .
C23 C -0.1351(13) 0.077(2) 0.3805(12) 0.157(14) Uani 1 1 d . . . . .
H23 H -0.180230 0.097944 0.400333 0.188 Uiso 1 1 calc R U . . .
C24 C -0.0355(13) 0.1894(12) 0.4196(8) 0.138(9) Uani 1 1 d . . . . .
H24A H -0.080802 0.213624 0.440381 0.165 Uiso 1 1 calc R U . . .
H24B H 0.006669 0.184961 0.450678 0.165 Uiso 1 1 calc R U . . .
H24C H -0.014936 0.220822 0.391596 0.165 Uiso 1 1 calc R U . . .
C25 C -0.0346(16) -0.0690(13) 0.2898(11) 0.150(9) Uani 1 1 d . . . . .
H25A H -0.076581 -0.108933 0.292263 0.180 Uiso 1 1 calc R U . . .
H25B H -0.037303 -0.061877 0.246453 0.180 Uiso 1 1 calc R U . . .
C26 C 0.0353(13) -0.0983(12) 0.2994(11) 0.147(9) Uani 1 1 d . . . . .
H26A H 0.070255 -0.085323 0.267724 0.177 Uiso 1 1 calc R U . . .
H26B H 0.025596 -0.154848 0.289268 0.177 Uiso 1 1 calc R U . . .
C27 C 0.1153(8) -0.0091(7) 0.3832(6) 0.064(3) Uani 1 1 d . . . . .
C28 C 0.1017(16) -0.1320(12) 0.3929(14) 0.154(10) Uani 1 1 d . . . . .
H28 H 0.088230 -0.185604 0.383389 0.185 Uiso 1 1 calc R U . . .
C29 C 0.1432(14) -0.0924(13) 0.4426(11) 0.130(8) Uani 1 1 d . . . . .
H29 H 0.162771 -0.112168 0.476907 0.156 Uiso 1 1 calc R U . . .
C30 C 0.1924(10) 0.0481(11) 0.4826(6) 0.110(6) Uani 1 1 d . . . . .
H30A H 0.215943 0.028482 0.517302 0.132 Uiso 1 1 calc R U . . .
H30B H 0.234350 0.073436 0.463349 0.132 Uiso 1 1 calc R U . . .
H30C H 0.152839 0.085045 0.497798 0.132 Uiso 1 1 calc R U . . .
C31 C -0.1872(6) 0.1514(6) 0.1433(6) 0.063(3) Uani 1 1 d . . . . .
C32 C -0.1761(10) 0.0272(9) 0.1145(12) 0.118(8) Uani 1 1 d . . . . .
H32 H -0.171668 -0.021978 0.088764 0.141 Uiso 1 1 calc R U . . .
C33 C -0.1777(12) 0.0421(10) 0.1775(12) 0.124(8) Uani 1 1 d . . . . .
H33 H -0.175116 0.006449 0.204083 0.149 Uiso 1 1 calc R U . . .
C34 C -0.1925(10) 0.1585(9) 0.2576(7) 0.098(5) Uani 1 1 d . . . . .
H34A H -0.187440 0.121601 0.284766 0.117 Uiso 1 1 calc R U . . .
H34B H -0.150767 0.199858 0.269875 0.117 Uiso 1 1 calc R U . . .
H34C H -0.244976 0.180126 0.261254 0.117 Uiso 1 1 calc R U . . .
C35 C -0.1865(12) 0.0937(11) 0.0279(10) 0.121(7) Uani 1 1 d . . . . .
H35A H -0.221744 0.048710 0.007365 0.145 Uiso 1 1 calc R U . . .
H35B H -0.132622 0.084526 0.012732 0.145 Uiso 1 1 calc R U . . .
C36 C -0.2148(10) 0.1610(14) 0.0054(8) 0.125(8) Uani 1 1 d . . . . .
H36A H -0.221018 0.148515 -0.040425 0.150 Uiso 1 1 calc R U . . .
H36B H -0.174532 0.204539 0.017817 0.150 Uiso 1 1 calc R U . . .
C37 C -0.2964(7) 0.2308(8) 0.0898(5) 0.068(3) Uani 1 1 d . . . . .
C38 C -0.3725(12) 0.1623(14) 0.0071(9) 0.153(10) Uani 1 1 d . . . . .
H38 H -0.387116 0.128794 -0.031530 0.183 Uiso 1 1 calc R U . . .
C39 C -0.4200(10) 0.1968(13) 0.0478(9) 0.135(8) Uani 1 1 d . . . . .
H39 H -0.476655 0.193218 0.043366 0.162 Uiso 1 1 calc R U . . .
C40 C -0.4071(8) 0.2874(10) 0.1555(7) 0.097(5) Uani 1 1 d . . . . .
H40A H -0.465511 0.284804 0.151113 0.116 Uiso 1 1 calc R U . . .
H40B H -0.389918 0.267861 0.192033 0.116 Uiso 1 1 calc R U . . .
H40C H -0.386789 0.340904 0.160271 0.116 Uiso 1 1 calc R U . . .
C41 C -0.1730(5) 0.3797(5) 0.3471(5) 0.044(2) Uani 1 1 d . . . . .
C42 C -0.2100(7) 0.3418(6) 0.4340(5) 0.058(3) Uani 1 1 d . . . . .
H42 H -0.241433 0.322937 0.462821 0.069 Uiso 1 1 calc R U . . .
C43 C -0.1317(8) 0.3664(6) 0.4420(5) 0.063(3) Uani 1 1 d . . . . .
H43 H -0.097664 0.367486 0.477878 0.076 Uiso 1 1 calc R U . . .
C44 C -0.0300(6) 0.4195(7) 0.3780(6) 0.062(3) Uani 1 1 d . . . . .
H44A H 0.005309 0.421295 0.414934 0.075 Uiso 1 1 calc R U . . .
H44B H -0.008893 0.385700 0.342340 0.075 Uiso 1 1 calc R U . . .
H44C H -0.033137 0.471276 0.369795 0.075 Uiso 1 1 calc R U . . .
C45 C -0.3144(6) 0.3319(7) 0.3447(5) 0.056(3) Uani 1 1 d . . . . .
H45A H -0.341293 0.291539 0.362533 0.067 Uiso 1 1 calc R U . . .
H45B H -0.309226 0.310624 0.300105 0.067 Uiso 1 1 calc R U . . .
C46 C -0.3652(8) 0.3982(8) 0.3510(7) 0.073(3) Uani 1 1 d . . . . .
H46A H -0.416716 0.380722 0.327659 0.087 Uiso 1 1 calc R U . . .
H46B H -0.376383 0.414412 0.395212 0.087 Uiso 1 1 calc R U . . .
C47 C -0.2692(6) 0.4732(6) 0.2946(4) 0.045(2) Uani 1 1 d . . . . .
C48 C -0.3689(8) 0.5358(8) 0.3452(6) 0.074(4) Uani 1 1 d . . . . .
H48 H -0.412915 0.546091 0.370495 0.089 Uiso 1 1 calc R U . . .
C49 C -0.3305(8) 0.5847(7) 0.3186(6) 0.072(3) Uani 1 1 d . . . . .
H49 H -0.343255 0.636252 0.319610 0.087 Uiso 1 1 calc R U . . .
C50 C -0.2065(7) 0.5836(6) 0.2563(6) 0.061(3) Uani 1 1 d . . . . .
H50A H -0.217894 0.637412 0.258054 0.074 Uiso 1 1 calc R U . . .
H50B H -0.153795 0.581130 0.276564 0.074 Uiso 1 1 calc R U . . .
H50C H -0.207166 0.556361 0.212962 0.074 Uiso 1 1 calc R U . . .
C51 C 0.0448(6) 0.4288(6) 0.1561(4) 0.047(2) Uani 1 1 d . . . . .
C52 C 0.1638(7) 0.4916(8) 0.1835(7) 0.075(4) Uani 1 1 d . . . . .
H52 H 0.203025 0.531574 0.199921 0.091 Uiso 1 1 calc R U . . .
C53 C 0.1755(7) 0.4183(9) 0.1588(7) 0.083(4) Uani 1 1 d . . . . .
H53 H 0.225960 0.396754 0.153701 0.099 Uiso 1 1 calc R U . . .
C54 C 0.0893(8) 0.2982(7) 0.1118(6) 0.075(4) Uani 1 1 d . . . . .
H54A H 0.140813 0.274814 0.106918 0.091 Uiso 1 1 calc R U . . .
H54B H 0.056549 0.271495 0.137324 0.091 Uiso 1 1 calc R U . . .
H54C H 0.061813 0.293912 0.071010 0.091 Uiso 1 1 calc R U . . .
C55 C 0.0383(8) 0.5654(6) 0.2007(6) 0.070(3) Uani 1 1 d . . . . .
H55A H 0.073513 0.603123 0.230460 0.084 Uiso 1 1 calc R U . . .
H55B H -0.007741 0.551182 0.223217 0.084 Uiso 1 1 calc R U . . .
C56 C 0.0078(9) 0.6037(7) 0.1498(7) 0.079(4) Uani 1 1 d . . . . .
H56A H -0.023647 0.646972 0.168928 0.094 Uiso 1 1 calc R U . . .
H56B H 0.054552 0.625863 0.132540 0.094 Uiso 1 1 calc R U . . .
C57 C -0.0754(6) 0.4866(6) 0.0921(5) 0.051(2) Uani 1 1 d . . . . .
C58 C -0.0561(9) 0.5881(10) 0.0476(7) 0.084(4) Uani 1 1 d . . . . .
H58 H -0.038984 0.637680 0.042177 0.101 Uiso 1 1 calc R U . . .
C59 C -0.1001(10) 0.5346(11) 0.0069(7) 0.095(5) Uani 1 1 d . . . . .
H59 H -0.119292 0.538938 -0.033369 0.113 Uiso 1 1 calc R U . . .
C60 C -0.1556(8) 0.3991(9) 0.0034(6) 0.086(4) Uani 1 1 d . . . . .
H60A H -0.176461 0.404644 -0.037589 0.104 Uiso 1 1 calc R U . . .
H60B H -0.119062 0.357261 -0.001422 0.104 Uiso 1 1 calc R U . . .
H60C H -0.199851 0.387446 0.027841 0.104 Uiso 1 1 calc R U . . .
C61 C 0.4267(7) 0.0705(7) 0.5143(6) 0.058(3) Uani 1 1 d . . . . .
C62 C 0.4603(8) 0.0843(8) 0.5777(6) 0.075(3) Uani 1 1 d . . . . .
H62A H 0.512443 0.062116 0.578465 0.089 Uiso 1 1 calc R U . . .
H62B H 0.424474 0.060393 0.602986 0.089 Uiso 1 1 calc R U . . .
H62C H 0.466466 0.139743 0.594543 0.089 Uiso 1 1 calc R U . . .
C63 C 0.5154(11) 0.0149(9) 0.2806(7) 0.087(4) Uani 1 1 d . . . . .
C64 C 0.5955(11) 0.0169(12) 0.2533(9) 0.126(7) Uani 1 1 d . . . . .
H64A H 0.636489 0.037886 0.286233 0.151 Uiso 1 1 calc R U . . .
H64B H 0.594482 0.049503 0.222493 0.151 Uiso 1 1 calc R U . . .
H64C H 0.607783 -0.035241 0.233268 0.151 Uiso 1 1 calc R U . . .
C65 C 0.3003(12) -0.1684(10) 0.3637(7) 0.102(5) Uani 1 1 d . . . . .
C66 C 0.2843(14) -0.2498(9) 0.3630(8) 0.126(7) Uani 1 1 d . . . . .
H66A H 0.332979 -0.271349 0.376702 0.151 Uiso 1 1 calc R U . . .
H66B H 0.267172 -0.276986 0.320907 0.151 Uiso 1 1 calc R U . . .
H66C H 0.242154 -0.255681 0.391129 0.151 Uiso 1 1 calc R U . . .
C67 C -0.4478(16) 0.3621(18) -0.0093(12) 0.169(10) Uani 1 1 d . . . . .
C68 C -0.5034(17) 0.3125(17) -0.0621(12) 0.215(15) Uani 1 1 d . . . . .
H68A H -0.485245 0.319261 -0.102237 0.258 Uiso 1 1 calc R U . . .
H68B H -0.558082 0.328724 -0.057713 0.258 Uiso 1 1 calc R U . . .
H68C H -0.501851 0.258346 -0.059569 0.258 Uiso 1 1 calc R U . . .
C69 C -0.4473(14) 0.5742(16) 0.1937(12) 0.141(9) Uani 1 1 d . . . . .
C70 C -0.5011(14) 0.633(2) 0.2399(14) 0.27(2) Uani 1 1 d . . . . .
H70A H -0.481947 0.686509 0.240950 0.327 Uiso 1 1 calc R U . . .
H70B H -0.496207 0.623115 0.281793 0.327 Uiso 1 1 calc R U . . .
H70C H -0.557114 0.626001 0.224479 0.327 Uiso 1 1 calc R U . . .
C71 C -0.2540(13) 0.6558(17) 0.1032(9) 0.123(7) Uani 1 1 d . . . . .
C72 C -0.2390(13) 0.7375(11) 0.1085(9) 0.130(7) Uani 1 1 d . . . . .
H72A H -0.188728 0.754279 0.132863 0.156 Uiso 1 1 calc R U . . .
H72B H -0.282719 0.764839 0.129248 0.156 Uiso 1 1 calc R U . . .
H72C H -0.235458 0.748731 0.067097 0.156 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C7 1.980(10) . ?
Pt1 C1 2.015(10) . ?
Pt1 S2 2.358(2) . ?
Pt1 S1 2.398(3) . ?
Pt1 Pt3 3.1638(11) . ?
Pt2 C17 1.990(11) . ?
Pt2 C11 1.999(10) . ?
Pt2 S2 2.355(2) . ?
Pt2 S1 2.403(2) . ?
Pt2 Pt3 3.1821(11) . ?
Pt3 C21 1.977(13) . ?
Pt3 C27 1.984(12) . ?
Pt3 S2 2.373(3) . ?
Pt3 S1 2.401(3) . ?
Pt4 C37 1.951(11) . ?
Pt4 C31 2.041(12) . ?
Pt4 S4 2.375(3) . ?
Pt4 S3 2.385(2) . ?
Pt4 Pt5 3.1244(11) . ?
Pt5 C41 1.989(10) . ?
Pt5 C47 1.990(10) . ?
Pt5 S4 2.373(3) . ?
Pt5 S3 2.387(2) . ?
Pt6 C57 1.996(10) . ?
Pt6 C51 2.010(10) . ?
Pt6 S4 2.374(3) . ?
Pt6 S3 2.387(2) . ?
Ag1 S1 2.364(2) . ?
Ag1 S3 2.368(2) . ?
Ag2 N25 2.259(11) . ?
Ag2 N26 2.276(14) . ?
Ag2 N27 2.309(14) . ?
Ag2 S2 2.491(2) . ?
Ag3 N29 2.209(17) . ?
Ag3 N28 2.28(2) . ?
Ag3 N30 2.32(2) . ?
Ag3 S4 2.479(3) . ?
P1 F6 1.463(12) . ?
P1 F4 1.482(12) . ?
P1 F5 1.513(13) . ?
P1 F2 1.535(11) . ?
P1 F3 1.559(14) . ?
P1 F1 1.562(11) . ?
P2 F12 1.511(11) . ?
P2 F9 1.545(14) . ?
P2 F11 1.548(12) . ?
P2 F10 1.550(14) . ?
P2 F8 1.573(11) . ?
P2 F7 1.584(10) . ?
P3 F18 1.547(11) . ?
P3 F17 1.554(10) . ?
P3 F16 1.554(11) . ?
P3 F15 1.565(9) . ?
P3 F14 1.589(8) . ?
P3 F13 1.594(8) . ?
P4 F22 1.496(13) . ?
P4 F24 1.559(13) . ?
P4 F21 1.561(16) . ?
P4 F23 1.588(14) . ?
P4 F20 1.598(10) . ?
P4 F19 1.615(12) . ?
P5 F27 1.521(13) . ?
P5 F30 1.554(12) . ?
P5 F26 1.567(11) . ?
P5 F29 1.583(13) . ?
P5 F25 1.606(11) . ?
P5 F28 1.627(14) . ?
P6 F34 1.568(9) . ?
P6 F31 1.573(9) . ?
P6 F36 1.578(8) . ?
P6 F35 1.592(9) . ?
P6 F32 1.594(8) . ?
P6 F33 1.608(9) . ?
P7 F42 1.512(14) . ?
P7 F40 1.530(12) . ?
P7 F37 1.552(12) . ?
P7 F38 1.566(12) . ?
P7 F41 1.586(13) . ?
P7 F39 1.591(11) . ?
N1 C2 1.357(18) . ?
N1 C1 1.398(15) . ?
N1 C5 1.46(2) . ?
N2 C1 1.301(14) . ?
N2 C3 1.386(16) . ?
N2 C4 1.445(18) . ?
N3 C7 1.357(13) . ?
N3 C8 1.376(14) . ?
N3 C6 1.482(16) . ?
N4 C7 1.357(13) . ?
N4 C9 1.394(15) . ?
N4 C10 1.463(15) . ?
N5 C11 1.348(14) . ?
N5 C12 1.416(18) . ?
N5 C15 1.45(2) . ?
N6 C13 1.33(2) . ?
N6 C11 1.335(13) . ?
N6 C14 1.451(19) . ?
N7 C17 1.348(15) . ?
N7 C18 1.374(18) . ?
N7 C16 1.48(2) . ?
N8 C17 1.359(13) . ?
N8 C19 1.383(17) . ?
N8 C20 1.447(17) . ?
N9 C21 1.350(17) . ?
N9 C22 1.37(3) . ?
N9 C25 1.45(2) . ?
N10 C21 1.353(16) . ?
N10 C23 1.36(3) . ?
N10 C24 1.46(2) . ?
N11 C27 1.351(15) . ?
N11 C28 1.36(2) . ?
N11 C26 1.46(2) . ?
N12 C27 1.332(15) . ?
N12 C29 1.39(2) . ?
N12 C30 1.490(18) . ?
N13 C31 1.333(15) . ?
N13 C32 1.37(2) . ?
N13 C35 1.46(2) . ?
N14 C31 1.351(17) . ?
N14 C33 1.367(19) . ?
N14 C34 1.452(19) . ?
N15 C37 1.355(15) . ?
N15 C38 1.38(2) . ?
N15 C36 1.568(19) . ?
N16 C37 1.354(14) . ?
N16 C39 1.383(18) . ?
N16 C40 1.511(17) . ?
N17 C41 1.369(12) . ?
N17 C42 1.386(13) . ?
N17 C45 1.461(13) . ?
N18 C41 1.340(12) . ?
N18 C43 1.388(14) . ?
N18 C44 1.477(14) . ?
N19 C47 1.371(13) . ?
N19 C48 1.395(14) . ?
N19 C46 1.471(15) . ?
N20 C47 1.359(12) . ?
N20 C49 1.403(14) . ?
N20 C50 1.465(14) . ?
N21 C51 1.327(13) . ?
N21 C52 1.375(15) . ?
N21 C55 1.470(15) . ?
N22 C51 1.347(12) . ?
N22 C53 1.390(15) . ?
N22 C54 1.453(15) . ?
N23 C57 1.343(14) . ?
N23 C58 1.376(15) . ?
N23 C56 1.438(16) . ?
N24 C57 1.362(14) . ?
N24 C59 1.428(17) . ?
N24 C60 1.442(17) . ?
N25 C61 1.130(14) . ?
N26 C63 1.158(19) . ?
N27 C65 1.150(18) . ?
N28 C67 1.22(3) . ?
N29 C69 1.09(3) . ?
N30 C71 1.21(3) . ?
C2 C3 1.33(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.23(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.325(18) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.34(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.33(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.36(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.30(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.33(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C29 1.32(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.36(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.48(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 C39 1.31(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 C43 1.360(17) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.477(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 C49 1.310(18) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 C53 1.334(19) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.511(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C58 C59 1.34(2) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.453(16) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.50(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.46(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.55(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.64(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.45(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Pt1 C1 87.6(4) . . ?
C7 Pt1 S2 93.8(3) . . ?
C1 Pt1 S2 175.3(3) . . ?
C7 Pt1 S1 170.5(3) . . ?
C1 Pt1 S1 101.8(3) . . ?
S2 Pt1 S1 76.75(8) . . ?
C7 Pt1 Pt3 123.8(3) . . ?
C1 Pt1 Pt3 127.6(3) . . ?
S2 Pt1 Pt3 48.22(7) . . ?
S1 Pt1 Pt3 48.81(6) . . ?
C17 Pt2 C11 85.3(4) . . ?
C17 Pt2 S2 95.5(3) . . ?
C11 Pt2 S2 179.2(3) . . ?
C17 Pt2 S1 172.2(3) . . ?
C11 Pt2 S1 102.5(3) . . ?
S2 Pt2 S1 76.71(8) . . ?
C17 Pt2 Pt3 125.2(3) . . ?
C11 Pt2 Pt3 131.3(3) . . ?
S2 Pt2 Pt3 47.93(7) . . ?
S1 Pt2 Pt3 48.50(6) . . ?
C21 Pt3 C27 86.3(5) . . ?
C21 Pt3 S2 178.2(3) . . ?
C27 Pt3 S2 95.5(4) . . ?
C21 Pt3 S1 101.8(3) . . ?
C27 Pt3 S1 171.8(4) . . ?
S2 Pt3 S1 76.40(8) . . ?
C21 Pt3 Pt1 131.0(4) . . ?
C27 Pt3 Pt1 126.1(4) . . ?
S2 Pt3 Pt1 47.83(6) . . ?
S1 Pt3 Pt1 48.71(6) . . ?
C21 Pt3 Pt2 131.2(3) . . ?
C27 Pt3 Pt2 124.6(4) . . ?
S2 Pt3 Pt2 47.45(6) . . ?
S1 Pt3 Pt2 48.55(6) . . ?
Pt1 Pt3 Pt2 63.73(2) . . ?
C37 Pt4 C31 86.5(5) . . ?
C37 Pt4 S4 97.1(4) . . ?
C31 Pt4 S4 175.6(4) . . ?
C37 Pt4 S3 173.9(4) . . ?
C31 Pt4 S3 99.6(3) . . ?
S4 Pt4 S3 76.76(8) . . ?
C37 Pt4 Pt5 126.6(4) . . ?
C31 Pt4 Pt5 126.9(4) . . ?
S4 Pt4 Pt5 48.81(6) . . ?
S3 Pt4 Pt5 49.12(6) . . ?
C41 Pt5 C47 87.7(4) . . ?
C41 Pt5 S4 170.2(3) . . ?
C47 Pt5 S4 97.1(3) . . ?
C41 Pt5 S3 99.1(3) . . ?
C47 Pt5 S3 172.2(3) . . ?
S4 Pt5 S3 76.78(8) . . ?
C41 Pt5 Pt4 121.8(3) . . ?
C47 Pt5 Pt4 129.7(3) . . ?
S4 Pt5 Pt4 48.88(7) . . ?
S3 Pt5 Pt4 49.08(6) . . ?
C57 Pt6 C51 87.4(4) . . ?
C57 Pt6 S4 96.9(3) . . ?
C51 Pt6 S4 172.5(3) . . ?
C57 Pt6 S3 173.1(3) . . ?
C51 Pt6 S3 99.2(3) . . ?
S4 Pt6 S3 76.74(8) . . ?
S1 Ag1 S3 177.40(9) . . ?
N25 Ag2 N26 108.8(4) . . ?
N25 Ag2 N27 100.5(4) . . ?
N26 Ag2 N27 101.9(6) . . ?
N25 Ag2 S2 113.7(3) . . ?
N26 Ag2 S2 113.6(4) . . ?
N27 Ag2 S2 116.9(4) . . ?
N29 Ag3 N28 98.2(8) . . ?
N29 Ag3 N30 85.1(9) . . ?
N28 Ag3 N30 115.7(10) . . ?
N29 Ag3 S4 124.4(5) . . ?
N28 Ag3 S4 118.0(6) . . ?
N30 Ag3 S4 111.1(6) . . ?
Ag1 S1 Pt1 132.03(11) . . ?
Ag1 S1 Pt3 129.73(11) . . ?
Pt1 S1 Pt3 82.49(8) . . ?
Ag1 S1 Pt2 124.94(11) . . ?
Pt1 S1 Pt2 88.50(8) . . ?
Pt3 S1 Pt2 82.95(8) . . ?
Pt2 S2 Pt1 90.61(8) . . ?
Pt2 S2 Pt3 84.62(8) . . ?
Pt1 S2 Pt3 83.95(7) . . ?
Pt2 S2 Ag2 125.79(10) . . ?
Pt1 S2 Ag2 131.27(11) . . ?
Pt3 S2 Ag2 125.76(11) . . ?
Ag1 S3 Pt4 127.93(10) . . ?
Ag1 S3 Pt5 129.52(11) . . ?
Pt4 S3 Pt5 81.80(7) . . ?
Ag1 S3 Pt6 128.30(10) . . ?
Pt4 S3 Pt6 87.62(8) . . ?
Pt5 S3 Pt6 86.11(8) . . ?
Pt5 S4 Pt6 86.72(8) . . ?
Pt5 S4 Pt4 82.31(8) . . ?
Pt6 S4 Pt4 88.17(8) . . ?
Pt5 S4 Ag3 126.44(11) . . ?
Pt6 S4 Ag3 128.10(12) . . ?
Pt4 S4 Ag3 129.93(11) . . ?
F6 P1 F4 94.0(12) . . ?
F6 P1 F5 174.4(13) . . ?
F4 P1 F5 91.4(12) . . ?
F6 P1 F2 87.9(9) . . ?
F4 P1 F2 87.8(9) . . ?
F5 P1 F2 90.8(9) . . ?
F6 P1 F3 88.9(11) . . ?
F4 P1 F3 174.2(10) . . ?
F5 P1 F3 85.9(10) . . ?
F2 P1 F3 97.4(10) . . ?
F6 P1 F1 93.1(9) . . ?
F4 P1 F1 90.9(8) . . ?
F5 P1 F1 88.4(8) . . ?
F2 P1 F1 178.4(8) . . ?
F3 P1 F1 83.9(8) . . ?
F12 P2 F9 92.6(12) . . ?
F12 P2 F11 173.9(12) . . ?
F9 P2 F11 93.5(11) . . ?
F12 P2 F10 87.0(10) . . ?
F9 P2 F10 179.4(11) . . ?
F11 P2 F10 87.0(11) . . ?
F12 P2 F8 90.7(7) . . ?
F9 P2 F8 90.0(9) . . ?
F11 P2 F8 90.1(7) . . ?
F10 P2 F8 89.6(8) . . ?
F12 P2 F7 89.3(7) . . ?
F9 P2 F7 91.8(8) . . ?
F11 P2 F7 89.7(6) . . ?
F10 P2 F7 88.7(7) . . ?
F8 P2 F7 178.2(8) . . ?
F18 P3 F17 177.4(7) . . ?
F18 P3 F16 87.6(9) . . ?
F17 P3 F16 91.1(8) . . ?
F18 P3 F15 93.0(9) . . ?
F17 P3 F15 88.3(7) . . ?
F16 P3 F15 178.4(6) . . ?
F18 P3 F14 89.1(6) . . ?
F17 P3 F14 93.1(7) . . ?
F16 P3 F14 91.1(5) . . ?
F15 P3 F14 90.4(5) . . ?
F18 P3 F13 90.4(5) . . ?
F17 P3 F13 87.4(6) . . ?
F16 P3 F13 88.5(6) . . ?
F15 P3 F13 90.0(5) . . ?
F14 P3 F13 179.4(6) . . ?
F22 P4 F24 96.9(13) . . ?
F22 P4 F21 171.2(15) . . ?
F24 P4 F21 87.6(12) . . ?
F22 P4 F23 94.8(12) . . ?
F24 P4 F23 168.2(12) . . ?
F21 P4 F23 80.9(12) . . ?
F22 P4 F20 92.2(9) . . ?
F24 P4 F20 88.0(7) . . ?
F21 P4 F20 80.4(9) . . ?
F23 P4 F20 92.7(6) . . ?
F22 P4 F19 88.7(9) . . ?
F24 P4 F19 93.2(8) . . ?
F21 P4 F19 98.6(10) . . ?
F23 P4 F19 85.9(7) . . ?
F20 P4 F19 178.4(8) . . ?
F27 P5 F30 89.8(12) . . ?
F27 P5 F26 90.5(9) . . ?
F30 P5 F26 91.7(8) . . ?
F27 P5 F29 95.7(11) . . ?
F30 P5 F29 173.8(10) . . ?
F26 P5 F29 91.0(8) . . ?
F27 P5 F25 90.3(7) . . ?
F30 P5 F25 88.7(7) . . ?
F26 P5 F25 179.1(9) . . ?
F29 P5 F25 88.5(7) . . ?
F27 P5 F28 177.7(10) . . ?
F30 P5 F28 88.5(9) . . ?
F26 P5 F28 91.0(8) . . ?
F29 P5 F28 86.0(9) . . ?
F25 P5 F28 88.2(7) . . ?
F34 P6 F31 91.9(6) . . ?
F34 P6 F36 94.3(6) . . ?
F31 P6 F36 89.8(6) . . ?
F34 P6 F35 88.0(6) . . ?
F31 P6 F35 92.2(6) . . ?
F36 P6 F35 176.8(6) . . ?
F34 P6 F32 90.8(5) . . ?
F31 P6 F32 177.2(5) . . ?
F36 P6 F32 89.2(4) . . ?
F35 P6 F32 88.7(5) . . ?
F34 P6 F33 177.1(6) . . ?
F31 P6 F33 90.1(6) . . ?
F36 P6 F33 87.8(6) . . ?
F35 P6 F33 89.8(5) . . ?
F32 P6 F33 87.3(5) . . ?
F42 P7 F40 92.1(10) . . ?
F42 P7 F37 92.5(10) . . ?
F40 P7 F37 89.8(7) . . ?
F42 P7 F38 90.3(9) . . ?
F40 P7 F38 89.1(7) . . ?
F37 P7 F38 177.0(8) . . ?
F42 P7 F41 177.1(10) . . ?
F40 P7 F41 89.1(9) . . ?
F37 P7 F41 90.1(8) . . ?
F38 P7 F41 87.1(8) . . ?
F42 P7 F39 89.6(8) . . ?
F40 P7 F39 177.5(8) . . ?
F37 P7 F39 92.0(7) . . ?
F38 P7 F39 89.1(6) . . ?
F41 P7 F39 89.1(8) . . ?
C2 N1 C1 109.6(13) . . ?
C2 N1 C5 124.8(16) . . ?
C1 N1 C5 125.6(14) . . ?
C1 N2 C3 112.7(12) . . ?
C1 N2 C4 123.0(11) . . ?
C3 N2 C4 124.3(12) . . ?
C7 N3 C8 111.1(10) . . ?
C7 N3 C6 123.6(11) . . ?
C8 N3 C6 125.3(12) . . ?
C7 N4 C9 110.1(10) . . ?
C7 N4 C10 124.0(10) . . ?
C9 N4 C10 125.9(10) . . ?
C11 N5 C12 108.0(13) . . ?
C11 N5 C15 128.7(12) . . ?
C12 N5 C15 123.2(15) . . ?
C13 N6 C11 112.2(14) . . ?
C13 N6 C14 122.2(14) . . ?
C11 N6 C14 125.5(12) . . ?
C17 N7 C18 111.1(13) . . ?
C17 N7 C16 122.2(12) . . ?
C18 N7 C16 126.6(15) . . ?
C17 N8 C19 109.8(13) . . ?
C17 N8 C20 126.1(10) . . ?
C19 N8 C20 123.8(13) . . ?
C21 N9 C22 112.5(19) . . ?
C21 N9 C25 127.9(15) . . ?
C22 N9 C25 120(2) . . ?
C21 N10 C23 110.0(18) . . ?
C21 N10 C24 122.2(13) . . ?
C23 N10 C24 127.7(18) . . ?
C27 N11 C28 111.9(16) . . ?
C27 N11 C26 123.4(14) . . ?
C28 N11 C26 124.6(18) . . ?
C27 N12 C29 109.9(14) . . ?
C27 N12 C30 124.0(12) . . ?
C29 N12 C30 125.8(15) . . ?
C31 N13 C32 108.7(15) . . ?
C31 N13 C35 131.0(14) . . ?
C32 N13 C35 120.1(15) . . ?
C31 N14 C33 111.0(15) . . ?
C31 N14 C34 126.9(11) . . ?
C33 N14 C34 121.9(16) . . ?
C37 N15 C38 112.5(13) . . ?
C37 N15 C36 118.9(11) . . ?
C38 N15 C36 128.4(13) . . ?
C37 N16 C39 109.8(12) . . ?
C37 N16 C40 124.3(10) . . ?
C39 N16 C40 125.9(12) . . ?
C41 N17 C42 110.6(9) . . ?
C41 N17 C45 122.5(8) . . ?
C42 N17 C45 126.9(10) . . ?
C41 N18 C43 110.4(9) . . ?
C41 N18 C44 124.8(9) . . ?
C43 N18 C44 124.8(9) . . ?
C47 N19 C48 110.2(10) . . ?
C47 N19 C46 129.6(9) . . ?
C48 N19 C46 120.2(10) . . ?
C47 N20 C49 109.6(10) . . ?
C47 N20 C50 124.8(8) . . ?
C49 N20 C50 125.5(10) . . ?
C51 N21 C52 112.0(10) . . ?
C51 N21 C55 121.4(10) . . ?
C52 N21 C55 126.5(10) . . ?
C51 N22 C53 107.9(10) . . ?
C51 N22 C54 126.0(9) . . ?
C53 N22 C54 126.0(10) . . ?
C57 N23 C58 111.3(12) . . ?
C57 N23 C56 130.9(10) . . ?
C58 N23 C56 117.8(12) . . ?
C57 N24 C59 107.5(12) . . ?
C57 N24 C60 128.6(11) . . ?
C59 N24 C60 123.8(12) . . ?
C61 N25 Ag2 171.7(11) . . ?
C63 N26 Ag2 168.0(13) . . ?
C65 N27 Ag2 176.2(14) . . ?
C67 N28 Ag3 177(3) . . ?
C69 N29 Ag3 171(3) . . ?
C71 N30 Ag3 164(2) . . ?
N2 C1 N1 103.9(10) . . ?
N2 C1 Pt1 133.4(9) . . ?
N1 C1 Pt1 122.6(9) . . ?
C3 C2 N1 108.0(14) . . ?
C3 C2 H2 126.0 . . ?
N1 C2 H2 126.0 . . ?
C2 C3 N2 105.8(12) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 127.8(16) . . ?
C6 C5 H5A 105.3 . . ?
N1 C5 H5A 105.3 . . ?
C6 C5 H5B 105.3 . . ?
N1 C5 H5B 105.3 . . ?
H5A C5 H5B 106.0 . . ?
C5 C6 N3 124.8(17) . . ?
C5 C6 H6A 106.1 . . ?
N3 C6 H6A 106.1 . . ?
C5 C6 H6B 106.1 . . ?
N3 C6 H6B 106.1 . . ?
H6A C6 H6B 106.3 . . ?
N4 C7 N3 104.4(9) . . ?
N4 C7 Pt1 129.6(8) . . ?
N3 C7 Pt1 126.0(7) . . ?
C9 C8 N3 107.1(11) . . ?
C9 C8 H8 126.4 . . ?
N3 C8 H8 126.4 . . ?
C8 C9 N4 107.3(10) . . ?
C8 C9 H9 126.3 . . ?
N4 C9 H9 126.3 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 N5 105.8(10) . . ?
N6 C11 Pt2 128.4(9) . . ?
N5 C11 Pt2 125.1(8) . . ?
C13 C12 N5 106.5(14) . . ?
C13 C12 H12 126.8 . . ?
N5 C12 H12 126.8 . . ?
N6 C13 C12 107.4(14) . . ?
N6 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N5 123.2(14) . . ?
C16 C15 H15A 106.5 . . ?
N5 C15 H15A 106.5 . . ?
C16 C15 H15B 106.5 . . ?
N5 C15 H15B 106.5 . . ?
H15A C15 H15B 106.5 . . ?
C15 C16 N7 120.8(14) . . ?
C15 C16 H16A 107.1 . . ?
N7 C16 H16A 107.1 . . ?
C15 C16 H16B 107.1 . . ?
N7 C16 H16B 107.1 . . ?
H16A C16 H16B 106.8 . . ?
N7 C17 N8 105.6(10) . . ?
N7 C17 Pt2 126.8(8) . . ?
N8 C17 Pt2 127.5(9) . . ?
C19 C18 N7 106.3(14) . . ?
C19 C18 H18 126.8 . . ?
N7 C18 H18 126.8 . . ?
C18 C19 N8 107.1(13) . . ?
C18 C19 H19 126.5 . . ?
N8 C19 H19 126.5 . . ?
N8 C20 H20A 109.5 . . ?
N8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 N10 102.9(13) . . ?
N9 C21 Pt3 127.5(10) . . ?
N10 C21 Pt3 129.1(11) . . ?
C23 C22 N9 105(2) . . ?
C23 C22 H22 127.6 . . ?
N9 C22 H22 127.6 . . ?
C22 C23 N10 110(2) . . ?
C22 C23 H23 125.2 . . ?
N10 C23 H23 125.2 . . ?
N10 C24 H24A 109.5 . . ?
N10 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N10 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N9 121.7(18) . . ?
C26 C25 H25A 106.9 . . ?
N9 C25 H25A 106.9 . . ?
C26 C25 H25B 106.9 . . ?
N9 C25 H25B 106.9 . . ?
H25A C25 H25B 106.7 . . ?
C25 C26 N11 124(2) . . ?
C25 C26 H26A 106.4 . . ?
N11 C26 H26A 106.4 . . ?
C25 C26 H26B 106.4 . . ?
N11 C26 H26B 106.4 . . ?
H26A C26 H26B 106.4 . . ?
N12 C27 N11 104.4(11) . . ?
N12 C27 Pt3 131.2(9) . . ?
N11 C27 Pt3 124.4(10) . . ?
C29 C28 N11 105.8(18) . . ?
C29 C28 H28 127.1 . . ?
N11 C28 H28 127.1 . . ?
C28 C29 N12 107.9(16) . . ?
C28 C29 H29 126.1 . . ?
N12 C29 H29 126.1 . . ?
N12 C30 H30A 109.5 . . ?
N12 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N12 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N13 C31 N14 106.7(12) . . ?
N13 C31 Pt4 128.6(11) . . ?
N14 C31 Pt4 124.6(9) . . ?
C33 C32 N13 109.1(15) . . ?
C33 C32 H32 125.5 . . ?
N13 C32 H32 125.5 . . ?
C32 C33 N14 104.5(17) . . ?
C32 C33 H33 127.7 . . ?
N14 C33 H33 127.7 . . ?
N14 C34 H34A 109.5 . . ?
N14 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N14 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N13 C35 C36 120.0(14) . . ?
N13 C35 H35A 107.3 . . ?
C36 C35 H35A 107.3 . . ?
N13 C35 H35B 107.3 . . ?
C36 C35 H35B 107.3 . . ?
H35A C35 H35B 106.9 . . ?
C35 C36 N15 111.2(17) . . ?
C35 C36 H36A 109.4 . . ?
N15 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
N15 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
N16 C37 N15 103.2(10) . . ?
N16 C37 Pt4 131.4(9) . . ?
N15 C37 Pt4 125.2(9) . . ?
C39 C38 N15 105.0(14) . . ?
C39 C38 H38 127.5 . . ?
N15 C38 H38 127.5 . . ?
C38 C39 N16 109.3(14) . . ?
C38 C39 H39 125.4 . . ?
N16 C39 H39 125.4 . . ?
N16 C40 H40A 109.5 . . ?
N16 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N16 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N18 C41 N17 105.6(9) . . ?
N18 C41 Pt5 133.9(7) . . ?
N17 C41 Pt5 120.5(7) . . ?
C43 C42 N17 105.9(10) . . ?
C43 C42 H42 127.1 . . ?
N17 C42 H42 127.1 . . ?
C42 C43 N18 107.5(10) . . ?
C42 C43 H43 126.2 . . ?
N18 C43 H43 126.2 . . ?
N18 C44 H44A 109.5 . . ?
N18 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N18 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N17 C45 C46 114.3(10) . . ?
N17 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
N17 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
N19 C46 C45 116.7(10) . . ?
N19 C46 H46A 108.1 . . ?
C45 C46 H46A 108.1 . . ?
N19 C46 H46B 108.1 . . ?
C45 C46 H46B 108.1 . . ?
H46A C46 H46B 107.3 . . ?
N20 C47 N19 104.7(8) . . ?
N20 C47 Pt5 124.2(7) . . ?
N19 C47 Pt5 131.0(7) . . ?
C49 C48 N19 107.3(11) . . ?
C49 C48 H48 126.4 . . ?
N19 C48 H48 126.4 . . ?
C48 C49 N20 108.2(11) . . ?
C48 C49 H49 125.9 . . ?
N20 C49 H49 125.9 . . ?
N20 C50 H50A 109.5 . . ?
N20 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N20 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N21 C51 N22 106.2(9) . . ?
N21 C51 Pt6 122.8(7) . . ?
N22 C51 Pt6 130.9(8) . . ?
C53 C52 N21 104.7(11) . . ?
C53 C52 H52 127.6 . . ?
N21 C52 H52 127.6 . . ?
C52 C53 N22 109.1(11) . . ?
C52 C53 H53 125.5 . . ?
N22 C53 H53 125.5 . . ?
N22 C54 H54A 109.5 . . ?
N22 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N22 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N21 C55 C56 115.1(10) . . ?
N21 C55 H55A 108.5 . . ?
C56 C55 H55A 108.5 . . ?
N21 C55 H55B 108.5 . . ?
C56 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
N23 C56 C55 117.9(10) . . ?
N23 C56 H56A 107.8 . . ?
C55 C56 H56A 107.8 . . ?
N23 C56 H56B 107.8 . . ?
C55 C56 H56B 107.8 . . ?
H56A C56 H56B 107.2 . . ?
N23 C57 N24 106.6(10) . . ?
N23 C57 Pt6 130.5(8) . . ?
N24 C57 Pt6 122.9(9) . . ?
C59 C58 N23 106.8(13) . . ?
C59 C58 H58 126.6 . . ?
N23 C58 H58 126.6 . . ?
C58 C59 N24 107.8(12) . . ?
C58 C59 H59 126.1 . . ?
N24 C59 H59 126.1 . . ?
N24 C60 H60A 109.5 . . ?
N24 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N24 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N25 C61 C62 178.1(13) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N26 C63 C64 177.9(17) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N27 C65 C66 178(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N28 C67 C68 179(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N29 C69 C70 177(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N30 C71 C72 178(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 0.8(13) . . . . ?
C4 N2 C1 N1 179.3(11) . . . . ?
C3 N2 C1 Pt1 -175.2(9) . . . . ?
C4 N2 C1 Pt1 3.3(17) . . . . ?
C2 N1 C1 N2 -1.2(15) . . . . ?
C5 N1 C1 N2 179.7(17) . . . . ?
C2 N1 C1 Pt1 175.3(10) . . . . ?
C5 N1 C1 Pt1 -4(2) . . . . ?
C1 N1 C2 C3 1.2(19) . . . . ?
C5 N1 C2 C3 -179.7(18) . . . . ?
N1 C2 C3 N2 -0.7(18) . . . . ?
C1 N2 C3 C2 0.0(16) . . . . ?
C4 N2 C3 C2 -178.5(13) . . . . ?
C2 N1 C5 C6 -129(3) . . . . ?
C1 N1 C5 C6 50(5) . . . . ?
N1 C5 C6 N3 4(5) . . . . ?
C7 N3 C6 C5 -53(3) . . . . ?
C8 N3 C6 C5 127(3) . . . . ?
C9 N4 C7 N3 0.7(12) . . . . ?
C10 N4 C7 N3 -178.5(11) . . . . ?
C9 N4 C7 Pt1 -178.1(8) . . . . ?
C10 N4 C7 Pt1 2.7(16) . . . . ?
C8 N3 C7 N4 -0.5(13) . . . . ?
C6 N3 C7 N4 179.7(12) . . . . ?
C8 N3 C7 Pt1 178.3(9) . . . . ?
C6 N3 C7 Pt1 -1.5(17) . . . . ?
C7 N3 C8 C9 0.1(16) . . . . ?
C6 N3 C8 C9 179.9(13) . . . . ?
N3 C8 C9 N4 0.4(16) . . . . ?
C7 N4 C9 C8 -0.7(15) . . . . ?
C10 N4 C9 C8 178.5(12) . . . . ?
C13 N6 C11 N5 -0.7(13) . . . . ?
C14 N6 C11 N5 -179.3(11) . . . . ?
C13 N6 C11 Pt2 -171.8(9) . . . . ?
C14 N6 C11 Pt2 9.7(16) . . . . ?
C12 N5 C11 N6 1.1(12) . . . . ?
C15 N5 C11 N6 179.0(12) . . . . ?
C12 N5 C11 Pt2 172.6(8) . . . . ?
C15 N5 C11 Pt2 -9.5(17) . . . . ?
C11 N5 C12 C13 -1.2(16) . . . . ?
C15 N5 C12 C13 -179.2(14) . . . . ?
C11 N6 C13 C12 0.0(17) . . . . ?
C14 N6 C13 C12 178.6(13) . . . . ?
N5 C12 C13 N6 0.7(18) . . . . ?
C11 N5 C15 C16 46(3) . . . . ?
C12 N5 C15 C16 -137(2) . . . . ?
N5 C15 C16 N7 18(3) . . . . ?
C17 N7 C16 C15 -64(2) . . . . ?
C18 N7 C16 C15 114(2) . . . . ?
C18 N7 C17 N8 0.0(13) . . . . ?
C16 N7 C17 N8 178.2(11) . . . . ?
C18 N7 C17 Pt2 -176.8(9) . . . . ?
C16 N7 C17 Pt2 1.4(16) . . . . ?
C19 N8 C17 N7 -0.2(12) . . . . ?
C20 N8 C17 N7 -174.2(11) . . . . ?
C19 N8 C17 Pt2 176.6(8) . . . . ?
C20 N8 C17 Pt2 2.6(16) . . . . ?
C17 N7 C18 C19 0.2(17) . . . . ?
C16 N7 C18 C19 -177.9(13) . . . . ?
N7 C18 C19 N8 -0.3(17) . . . . ?
C17 N8 C19 C18 0.3(15) . . . . ?
C20 N8 C19 C18 174.5(12) . . . . ?
C22 N9 C21 N10 0.9(19) . . . . ?
C25 N9 C21 N10 -178.5(18) . . . . ?
C22 N9 C21 Pt3 173.4(14) . . . . ?
C25 N9 C21 Pt3 -6(2) . . . . ?
C23 N10 C21 N9 -0.5(17) . . . . ?
C24 N10 C21 N9 177.3(13) . . . . ?
C23 N10 C21 Pt3 -172.8(13) . . . . ?
C24 N10 C21 Pt3 5.0(19) . . . . ?
C21 N9 C22 C23 -1(3) . . . . ?
C25 N9 C22 C23 178(2) . . . . ?
N9 C22 C23 N10 1(3) . . . . ?
C21 N10 C23 C22 0(3) . . . . ?
C24 N10 C23 C22 -178(2) . . . . ?
C21 N9 C25 C26 40(4) . . . . ?
C22 N9 C25 C26 -140(3) . . . . ?
N9 C25 C26 N11 22(4) . . . . ?
C27 N11 C26 C25 -65(3) . . . . ?
C28 N11 C26 C25 118(3) . . . . ?
C29 N12 C27 N11 0.2(18) . . . . ?
C30 N12 C27 N11 -174.5(13) . . . . ?
C29 N12 C27 Pt3 -179.5(13) . . . . ?
C30 N12 C27 Pt3 6(2) . . . . ?
C28 N11 C27 N12 -2(2) . . . . ?
C26 N11 C27 N12 -179.9(16) . . . . ?
C28 N11 C27 Pt3 177.2(15) . . . . ?
C26 N11 C27 Pt3 0(2) . . . . ?
C27 N11 C28 C29 4(3) . . . . ?
C26 N11 C28 C29 -179(2) . . . . ?
N11 C28 C29 N12 -4(3) . . . . ?
C27 N12 C29 C28 2(3) . . . . ?
C30 N12 C29 C28 177(2) . . . . ?
C32 N13 C31 N14 0.8(15) . . . . ?
C35 N13 C31 N14 176.1(15) . . . . ?
C32 N13 C31 Pt4 -177.2(10) . . . . ?
C35 N13 C31 Pt4 -2(2) . . . . ?
C33 N14 C31 N13 -1.1(16) . . . . ?
C34 N14 C31 N13 -175.9(13) . . . . ?
C33 N14 C31 Pt4 177.0(11) . . . . ?
C34 N14 C31 Pt4 2.1(19) . . . . ?
C31 N13 C32 C33 0(2) . . . . ?
C35 N13 C32 C33 -176.1(16) . . . . ?
N13 C32 C33 N14 0(2) . . . . ?
C31 N14 C33 C32 1(2) . . . . ?
C34 N14 C33 C32 176.1(15) . . . . ?
C31 N13 C35 C36 -12(3) . . . . ?
C32 N13 C35 C36 163.0(17) . . . . ?
N13 C35 C36 N15 -52(2) . . . . ?
C37 N15 C36 C35 83(2) . . . . ?
C38 N15 C36 C35 -92(3) . . . . ?
C39 N16 C37 N15 2(2) . . . . ?
C40 N16 C37 N15 -178.4(15) . . . . ?
C39 N16 C37 Pt4 -172.6(14) . . . . ?
C40 N16 C37 Pt4 7(2) . . . . ?
C38 N15 C37 N16 -3(2) . . . . ?
C36 N15 C37 N16 -179.3(17) . . . . ?
C38 N15 C37 Pt4 172.2(16) . . . . ?
C36 N15 C37 Pt4 -4(2) . . . . ?
C37 N15 C38 C39 3(3) . . . . ?
C36 N15 C38 C39 178(2) . . . . ?
N15 C38 C39 N16 -1(3) . . . . ?
C37 N16 C39 C38 -1(3) . . . . ?
C40 N16 C39 C38 -180(2) . . . . ?
C43 N18 C41 N17 0.0(11) . . . . ?
C44 N18 C41 N17 179.0(9) . . . . ?
C43 N18 C41 Pt5 -179.9(8) . . . . ?
C44 N18 C41 Pt5 -0.8(15) . . . . ?
C42 N17 C41 N18 0.4(11) . . . . ?
C45 N17 C41 N18 179.2(9) . . . . ?
C42 N17 C41 Pt5 -179.7(7) . . . . ?
C45 N17 C41 Pt5 -0.9(13) . . . . ?
C41 N17 C42 C43 -0.6(12) . . . . ?
C45 N17 C42 C43 -179.3(10) . . . . ?
N17 C42 C43 N18 0.6(12) . . . . ?
C41 N18 C43 C42 -0.4(12) . . . . ?
C44 N18 C43 C42 -179.4(9) . . . . ?
C41 N17 C45 C46 -83.7(13) . . . . ?
C42 N17 C45 C46 94.9(13) . . . . ?
C47 N19 C46 C45 13.0(18) . . . . ?
C48 N19 C46 C45 -166.8(11) . . . . ?
N17 C45 C46 N19 55.6(15) . . . . ?
C49 N20 C47 N19 -1.0(11) . . . . ?
C50 N20 C47 N19 177.3(10) . . . . ?
C49 N20 C47 Pt5 -177.8(8) . . . . ?
C50 N20 C47 Pt5 0.5(14) . . . . ?
C48 N19 C47 N20 -0.8(12) . . . . ?
C46 N19 C47 N20 179.4(11) . . . . ?
C48 N19 C47 Pt5 175.6(8) . . . . ?
C46 N19 C47 Pt5 -4.2(17) . . . . ?
C47 N19 C48 C49 2.4(15) . . . . ?
C46 N19 C48 C49 -177.7(12) . . . . ?
N19 C48 C49 N20 -3.0(15) . . . . ?
C47 N20 C49 C48 2.6(14) . . . . ?
C50 N20 C49 C48 -175.7(11) . . . . ?
C52 N21 C51 N22 -2.0(13) . . . . ?
C55 N21 C51 N22 180.0(10) . . . . ?
C52 N21 C51 Pt6 175.8(8) . . . . ?
C55 N21 C51 Pt6 -2.1(14) . . . . ?
C53 N22 C51 N21 1.0(12) . . . . ?
C54 N22 C51 N21 -176.7(10) . . . . ?
C53 N22 C51 Pt6 -176.6(9) . . . . ?
C54 N22 C51 Pt6 5.6(17) . . . . ?
C51 N21 C52 C53 2.3(15) . . . . ?
C55 N21 C52 C53 -179.9(12) . . . . ?
N21 C52 C53 N22 -1.5(16) . . . . ?
C51 N22 C53 C52 0.4(15) . . . . ?
C54 N22 C53 C52 178.1(12) . . . . ?
C51 N21 C55 C56 -79.9(14) . . . . ?
C52 N21 C55 C56 102.5(15) . . . . ?
C57 N23 C56 C55 12(2) . . . . ?
C58 N23 C56 C55 -168.6(12) . . . . ?
N21 C55 C56 N23 54.0(17) . . . . ?
C58 N23 C57 N24 1.4(13) . . . . ?
C56 N23 C57 N24 -179.5(12) . . . . ?
C58 N23 C57 Pt6 179.7(9) . . . . ?
C56 N23 C57 Pt6 -1.1(18) . . . . ?
C59 N24 C57 N23 -0.5(12) . . . . ?
C60 N24 C57 N23 175.8(11) . . . . ?
C59 N24 C57 Pt6 -179.0(8) . . . . ?
C60 N24 C57 Pt6 -2.7(16) . . . . ?
C57 N23 C58 C59 -1.7(16) . . . . ?
C56 N23 C58 C59 179.0(12) . . . . ?
N23 C58 C59 N24 1.3(16) . . . . ?
C57 N24 C59 C58 -0.5(15) . . . . ?
C60 N24 C59 C58 -177.1(13) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Pt-C3-Me-PF6-acetonitrile
_database_code_depnum_ccdc_archive 'CCDC 2238720'
loop_
_audit_author_name
_audit_author_address
'Takanori Nishioka'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-19
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.01.11 svn.r2f8d729c for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C33 H48 N12 Pt3 S2, 2(F6 P), 1.5(C4 H6 N2)'
_chemical_formula_sum            'C39 H57 F12 N15 P2 Pt3 S2'
_chemical_formula_weight         1675.282
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00613 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10266 0.09520 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Pt -1.60878 8.42245 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.68830 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12450 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,z+1/2
3 y,-x+y,z+1/2
4 -y,x-y,z
5 -x+y,-x,z
6 -x,-y,z+1/2
7 -x,-y,-z
8 -x+y,-x,-z-1/2
9 -y,x-y,-z-1/2
10 y,-x+y,-z
11 x-y,x,-z
12 x,y,-z-1/2

_symmetry_Int_Tables_number      176
_cell_length_a                   14.1996(6)
_cell_length_b                   14.1996(6)
_cell_length_c                   16.3484(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2854.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8359
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.13
_exptl_absorpt_coefficient_mu    7.542
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1594.866
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.108
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29775
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.9978
_diffrn_reflns_theta_full        25.2425
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.13
_diffrn_ambient_temperature      193.35
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2259
_reflns_number_total             2264
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_refine_diff_density_max         2.3369
_refine_diff_density_min         -1.1224
_refine_diff_density_rms         0.1371
_refine_ls_d_res_high            0.7698
_refine_ls_d_res_low             6.5122
_refine_ls_goodness_of_fit_ref   1.0282
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.0282
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+16.0038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0737
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H8a(0.5) H8b(0.5) H8c(0.5)
 Fixed Uiso: H2(0.06303) H3(0.06148) H4a(0.07088) H4b(0.07088) H4c(0.07088)
 H5a(0.0602) H5b(0.0602) H6a(0.06208) H6b(0.06208)
 Fixed X: H2(0.35905) H3(0.40879) H4a(0.23467) H4b(0.28696) H4c(0.36397)
 H5a(0.11385) H5b(0.19334) H6a(0.22334) H6b(0.3172)
 Fixed Y: H2(0.44526) H3(0.3058) H4a(0.05533) H4b(0.08369) H4c(0.12308)
 H5a(0.3334) H5b(0.43785) H6a(0.51467) H6b(0.48378)
 Fixed Z: H2(0.05969) H3(0.03006) H4a(0.08506) H4b(0.17468) H4c(0.09577)
 H5a(0.18178) H5b(0.12882) H6a(0.25) H6b(0.25)
3.a Everything fixed:
 H2, H3, H4a, H4b, H4c, H5a, H5b, H6a, H6b
3.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.123457(19) 0.132255(19) 0.25 0.03135(9) Uani 1.000000 2 S T P .
S1 S 0.0 0.0 0.15763(13) 0.0330(4) Uani 1.000000 3 S T P .
P1 P 0.6666666666666666 0.3333333333333333 0.48470(15) 0.0387(5) Uani 1.000000
3 S T P .
F1 F 0.5671(3) 0.2530(3) 0.4291(3) 0.0784(12) Uani 1.000000 1 . . . .
F2 F 0.5870(3) 0.3537(3) 0.5391(3) 0.0756(11) Uani 1.000000 1 . . . .
N1 N 0.2470(3) 0.3320(3) 0.1423(3) 0.0421(10) Uani 1.000000 1 . . . .
N2 N 0.2912(3) 0.2115(3) 0.1174(3) 0.0423(9) Uani 1.000000 1 . . . .
N3 N 0.5761(11) 0.5621(9) 0.25 0.122(5) Uani 1.000000 2 S T P .
C1 C 0.2239(4) 0.2307(4) 0.1638(3) 0.0371(10) Uani 1.000000 1 . . . .
C2 C 0.3282(5) 0.3753(5) 0.0839(4) 0.0528(14) Uani 1.000000 1 . . . .
C3 C 0.3556(5) 0.2999(5) 0.0680(4) 0.0520(13) Uani 1.000000 1 . . . .
C4 C 0.2943(5) 0.1099(5) 0.1183(5) 0.0594(16) Uani 1.000000 1 . . . .
C5 C 0.1912(5) 0.3881(4) 0.1721(4) 0.0502(13) Uani 1.000000 1 . . . .
C6 C 0.2374(7) 0.4529(6) 0.25 0.052(2) Uani 1.000000 2 S T P .
C7 C 0.5496(8) 0.4749(9) 0.25 0.070(3) Uani 1.000000 2 S T P .
C8 C 0.5160(8) 0.3614(8) 0.25 0.065(2) Uani 1.000000 2 S T P .
H8a H 0.530(9) 0.341(2) 0.196(2) 0.097(4) Uiso 0.500000 1 GR . P -1
H8b H 0.557(7) 0.3471(19) 0.292(5) 0.097(4) Uiso 0.500000 1 GR . P -1
H8c H 0.438(2) 0.3187(10) 0.262(7) 0.097(4) Uiso 0.500000 1 GR . P -1
H2 H 0.359050 0.445260 0.059690 0.063030 Uiso 1.000000 1 . . . .
H3 H 0.408790 0.305800 0.030060 0.061480 Uiso 1.000000 1 . . . .
H4a H 0.234670 0.055330 0.085060 0.070880 Uiso 1.000000 1 . . . .
H4b H 0.286960 0.083690 0.174680 0.070880 Uiso 1.000000 1 . . . .
H4c H 0.363970 0.123080 0.095770 0.070880 Uiso 1.000000 1 . . . .
H5a H 0.113850 0.333400 0.181780 0.060200 Uiso 1.000000 1 . . . .
H5b H 0.193340 0.437850 0.128820 0.060200 Uiso 1.000000 1 . . . .
H6a H 0.223340 0.514670 0.250000 0.062080 Uiso 1.000000 2 S T P .
H6b H 0.317200 0.483780 0.250000 0.062080 Uiso 1.000000 2 S T P .


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 Pt1 3.1501(4) 4 y
Pt1 Pt1 3.1501(4) 5 y
Pt1 S1 2.3640(13) . y
Pt1 S1 2.3640(13) 8_556 y
Pt1 C1 1.996(5) . y
Pt1 C1 1.996(5) 12_556 y
P1 F1 1.586(4) . ?
P1 F1 1.586(4) 4_655 ?
P1 F1 1.586(4) 5_665 ?
P1 F2 1.575(4) 5_665 ?
P1 F2 1.575(4) . ?
P1 F2 1.575(4) 4_655 ?
N1 C1 1.352(6) . ?
N1 C2 1.382(7) . ?
N1 C5 1.461(7) . ?
N2 C1 1.350(6) . ?
N2 C3 1.384(7) . ?
N2 C4 1.465(7) . ?
N3 C7 1.100(14) . ?
C2 C3 1.334(9) . ?
C2 H2 0.949(6) . ?
C3 H3 0.948(6) . ?
C4 H4a 0.978(7) . ?
C4 H4b 0.980(7) . ?
C4 H4c 0.982(6) . ?
C5 C6 1.515(8) . ?
C5 H5a 0.990(6) . ?
C5 H5b 0.989(6) . ?
C6 H6a 0.992(8) . ?
C6 H6b 0.989(9) . ?
C7 C8 1.434(15) . ?
C8 H8a 0.9800 12_556 ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8b 0.9800 12_556 ?
C8 H8c 0.9800 12_556 ?
C8 H8c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 Pt1 48.22(3) . 5 y
S1 Pt1 Pt1 48.22(3) 8_556 5 y
S1 Pt1 S1 79.41(8) 8_556 . y
C1 Pt1 Pt1 125.72(14) 12_556 5 y
C1 Pt1 Pt1 125.72(14) . 5 y
C1 Pt1 S1 95.25(14) 12_556 8_556 y
C1 Pt1 S1 95.25(14) . . y
C1 Pt1 S1 173.83(14) 12_556 . y
C1 Pt1 S1 173.83(14) . 8_556 y
C1 Pt1 C1 89.9(3) 12_556 . y
Pt1 S1 Pt1 83.56(6) 5 4 ?
Pt1 S1 Pt1 83.56(6) 4 . ?
Pt1 S1 Pt1 83.56(6) 5 . ?
F1 P1 F1 90.4(3) . 4_655 ?
F1 P1 F1 90.4(3) 5_665 4_655 ?
F1 P1 F1 90.4(3) 5_665 . ?
F2 P1 F1 88.9(2) 5_665 4_655 ?
F2 P1 F1 179.2(3) 4_655 5_665 ?
F2 P1 F1 89.5(2) 4_655 4_655 ?
F2 P1 F1 89.5(2) 5_665 5_665 ?
F2 P1 F1 179.2(3) . 4_655 ?
F2 P1 F1 88.9(2) 4_655 . ?
F2 P1 F1 89.5(2) . . ?
F2 P1 F1 88.9(2) . 5_665 ?
F2 P1 F1 179.2(3) 5_665 . ?
F2 P1 F2 91.2(3) 4_655 . ?
F2 P1 F2 91.2(3) 5_665 . ?
F2 P1 F2 91.2(3) 4_655 5_665 ?
C2 N1 C1 110.9(5) . . ?
C5 N1 C1 125.7(4) . . ?
C5 N1 C2 123.3(4) . . ?
C3 N2 C1 111.0(5) . . ?
C4 N2 C1 124.5(4) . . ?
C4 N2 C3 124.5(5) . . ?
N1 C1 Pt1 129.6(4) . . ?
N2 C1 Pt1 125.8(4) . . ?
N2 C1 N1 104.4(4) . . ?
C3 C2 N1 106.9(5) . . ?
H2 C2 N1 126.7(6) . . ?
H2 C2 C3 126.4(6) . . ?
C2 C3 N2 106.8(5) . . ?
H3 C3 N2 126.8(6) . . ?
H3 C3 C2 126.5(6) . . ?
H4a C4 N2 109.6(6) . . ?
H4b C4 N2 109.5(5) . . ?
H4b C4 H4a 109.6(6) . . ?
H4c C4 N2 109.4(5) . . ?
H4c C4 H4a 109.5(6) . . ?
H4c C4 H4b 109.3(7) . . ?
C6 C5 N1 115.0(5) . . ?
H5a C5 N1 108.5(5) . . ?
H5a C5 C6 108.4(6) . . ?
H5b C5 N1 108.6(5) . . ?
H5b C5 C6 108.5(5) . . ?
H5b C5 H5a 107.5(5) . . ?
C5 C6 C5 114.4(7) 12_556 . ?
H6a C6 C5 108.6(5) . . ?
H6a C6 C5 108.6(5) . 12_556 ?
H6b C6 C5 108.8(5) . . ?
H6b C6 C5 108.8(5) . 12_556 ?
H6b C6 H6a 107.5(7) . . ?
C8 C7 N3 179.6(13) . . ?
H8a C8 C7 109.5 12_556 . ?
H8a C8 C7 109.5 . . ?
H8a C8 H8a 128(9) 12_556 . ?
H8b C8 C7 109.5 . . ?
H8b C8 C7 109.5 12_556 . ?
H8b C8 H8a 109.5 12_556 12_556 ?
H8b C8 H8a 109.5 . . ?
H8b C8 H8a 22.9 12_556 . ?
H8b C8 H8a 22.9 . 12_556 ?
H8b C8 H8b 89(12) . 12_556 ?
H8c C8 C7 109.5 12_556 . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8a 88.7 . 12_556 ?
H8c C8 H8a 109.5 12_556 12_556 ?
H8c C8 H8a 88.7 12_556 . ?
H8c C8 H8b 109.5 12_556 12_556 ?
H8c C8 H8b 109.5 . . ?
H8c C8 H8b 127.7 12_556 . ?
H8c C8 H8b 127.7 . 12_556 ?
H8c C8 H8c 23(14) . 12_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 C1 N1 C2 174.9(5) . . . . ?
Pt1 C1 N1 C2 174.9(5) 12_556 . . . ?
Pt1 C1 N1 C5 -8.3(6) . . . . ?
Pt1 C1 N1 C5 -8.3(6) 12_556 . . . ?
Pt1 C1 N2 C3 -175.4(4) . . . . ?
Pt1 C1 N2 C3 -175.4(4) 12_556 . . . ?
Pt1 C1 N2 C4 5.6(6) . . . . ?
Pt1 C1 N2 C4 5.6(6) 12_556 . . . ?
P1 F1 P1 F1 0(1599999) . . 5_665 5_665 ?
P1 F1 P1 F1 166.2 5_665 4_655 . . ?
P1 F1 P1 F1 0(1100000) . . 5_665 4_655 ?
P1 F1 P1 F1 0(600000) . 5_665 4_655 . ?
P1 F1 P1 F2 0(1400000) . . 5_665 4_655 ?
P1 F1 P1 F2 -124.2 4_655 . 5_665 . ?
P1 F1 P1 F2 0(600000) . 5_665 4_655 . ?
P1 F1 P1 F2 0(1400000) . . 5_665 . ?
P1 F2 P1 F1 0(999999) 4_655 . . 5_665 ?
P1 F2 P1 F1 -166.3 5_665 . . . ?
P1 F2 P1 F1 -66.8 . 4_655 4_655 . ?
P1 F2 P1 F1 0(1100000) 4_655 . . . ?
P1 F2 P1 F2 105.4 5_665 . . 4_655 ?
P1 F2 P1 F2 21.9 . 4_655 4_655 . ?
P1 F2 P1 F2 0(999999) 4_655 . . 5_665 ?
P1 F2 P1 F2 0(1200000) . 5_665 5_665 . ?
N1 C1 N2 C3 0.2(5) . . . . ?
N1 C1 N2 C4 -178.7(4) . . . . ?
N1 C2 C3 N2 -0.5(5) . . . . ?
N1 C5 C6 C5 -87.5(4) . . . 12_556 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5-PtC1-PtC1-RhCpm-BPh4-SQ
_database_code_depnum_ccdc_archive 'CCDC 2238723'
loop_
_audit_author_name
_audit_author_address
'Takanori Nishioka'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-19
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.01.11 svn.r2f8d729c for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C28 H39 N8 Pt2 Rh S2, 2(C24 H20 B)'
_chemical_formula_sum            'H85 B2 N8 Pt2 Rh1 S2 Cl6 C79'
_chemical_formula_weight         1938.166
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00613 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Pt -1.60878 8.42245 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.68830 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Rh -1.09623 0.92322 19.29570 14.35010 4.73425 1.28918 0.75154 8.21758 25.87490
98.60620 5.32800 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12450 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           ' C -2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      8
_cell_length_a                   17.827(4)
_cell_length_b                   25.802(4)
_cell_length_c                   13.476(3)
_cell_angle_alpha                90
_cell_angle_beta                 128.641(5)
_cell_angle_gamma                90
_cell_volume                     4841.6(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7035
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      3.07
_exptl_absorpt_coefficient_mu    3.298
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1916.104
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.9970
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29802
_diffrn_reflns_point_group_measured_fraction_full 0.9941
_diffrn_reflns_point_group_measured_fraction_max 0.9936
_diffrn_reflns_theta_full        25.2425
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.07
_diffrn_ambient_temperature      193.35
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.990
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              31
_reflns_limit_k_min              -31
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_gt                8289
_reflns_number_total             9154
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_refine_diff_density_max         1.3418
_refine_diff_density_min         -1.2500
_refine_diff_density_rms         0.1050
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.088(5)
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             6.6444
_refine_ls_goodness_of_fit_ref   0.8978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    81
_refine_ls_number_parameters     412
_refine_ls_number_reflns         9154
_refine_ls_number_restraints     365
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      0.8797
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1020
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H4a,H4b,H4c} of C4, {H9a,H9b,H9c} of C9, All C(H,H) groups
 At 1.5 times of:
  {H16a,H16b,H16c} of C16, {H17a,H17b,H17c} of C17, {H18a,H18b,H18c} of C18,
  {H15a,H15b,H15c} of C15, {H19a,H19b,H19c} of C19
2. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C14)
Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19)
3. Rigid body (RIGU) restrains
 C31, C20, C21, C25, B1, C22, C24, C32, C38, C26, C23, C33, C37, C39, C43, C27,
  C34, C36, C40, C42, C28, C30, C35, C41, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, Pt1, C6, C1, S2, S1, N3, N4, N1, N2, Rh1, C5, C7, C8, C9, C2, C3, C4,
 C12, C10, C11, C13, C14, C18, C15, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C10(0.5) C11(0.5) C12(0.5) C13(0.5) C14(0.5) C15(0.5) C16(0.5)
 C17(0.5) C18(0.5) C19(0.5) H15a(0.5) H15b(0.5) H15c(0.5) H16a(0.5) H16b(0.5)
 H16c(0.5) H17a(0.5) H17b(0.5) H17c(0.5) H18a(0.5) H18b(0.5) H18c(0.5)
 H19a(0.5) H19b(0.5) H19c(0.5) H15a(0.5) H15b(0.5) H15c(0.5) H16a(0.5)
 H16b(0.5) H16c(0.5) H17a(0.5) H17b(0.5) H17c(0.5) H18a(0.5) H18b(0.5)
 H18c(0.5) H19a(0.5) H19b(0.5) H19c(0.5) H15a(0.5) H15b(0.5) H15c(0.5)
 H16a(0.5) H16b(0.5) H16c(0.5) H18a(0.5) H18b(0.5) H18c(0.5) H19a(0.5)
 H19b(0.5) H19c(0.5) H17a(0.5) H17b(0.5) H17c(0.5) H15a(0.5) H15b(0.5)
 H15c(0.5) H16a(0.5) H16b(0.5) H16c(0.5) H17a(0.5) H17b(0.5) H17c(0.5)
 H18a(0.5) H18b(0.5) H18c(0.5) H19a(0.5) H19b(0.5) H19c(0.5) H15a(0.5)
 H15b(0.5) H15c(0.5) H16a(0.5) H16b(0.5) H16c(0.5) H18a(0.5) H18b(0.5)
 H18c(0.5) H19a(0.5) H19b(0.5) H19c(0.5) H15a(0.5) H15b(0.5) H15c(0.5)
 H16a(0.5) H16b(0.5) H16c(0.5) H17a(0.5) H17b(0.5) H17c(0.5) H18a(0.5)
 H18b(0.5) H18c(0.5) H19a(0.5) H19b(0.5) H19c(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b)
5.b Me refined with riding coordinates:
 C4(H4a,H4b,H4c), C9(H9a,H9b,H9c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c),
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.112348(6) 0.061602(9) 0.612850(6) 0.03719(8) Uani 1.000000 1 . U . .
Rh1 Rh 0.296408(18) 0.0 0.796551(19) 0.03862(19) Uani 1.000000 2 S TU P .
S1 S 0.19010(11) 0.0 0.57336(12) 0.0380(6) Uani 1.000000 2 S TU P .
S2 S 0.15364(11) 0.0 0.76936(12) 0.0356(5) Uani 1.000000 2 S TU P .
N1 N -0.0158(4) 0.1358(3) 0.4023(5) 0.0490(16) Uani 1.000000 1 . U . .
N2 N 0.1159(4) 0.1320(2) 0.4257(4) 0.0359(13) Uani 1.000000 1 . U . .
N3 N -0.0423(3) 0.1325(3) 0.5538(5) 0.0444(14) Uani 1.000000 1 . U . .
N4 N 0.0605(4) 0.1261(3) 0.7571(5) 0.0498(17) Uani 1.000000 1 . U . .
C1 C 0.0734(5) 0.1127(3) 0.4730(6) 0.0438(17) Uani 1.000000 1 . U . .
C2 C -0.0269(5) 0.1693(3) 0.3116(6) 0.0473(19) Uani 1.000000 1 . U . .
H2 H -0.0822(5) 0.1894(3) 0.2507(6) 0.057(2) Uiso 1.000000 1 R . . .
C3 C 0.0557(5) 0.1677(3) 0.3276(6) 0.057(2) Uani 1.000000 1 . U . .
H3 H 0.0704(5) 0.1868(3) 0.2815(6) 0.069(3) Uiso 1.000000 1 R . . .
C4 C 0.2156(4) 0.1189(4) 0.4780(6) 0.063(3) Uani 1.000000 1 . U . .
H4a H 0.2315(4) 0.1371(4) 0.4297(6) 0.076(3) Uiso 1.000000 1 R . . .
H4b H 0.2602(4) 0.1294(4) 0.5674(6) 0.076(3) Uiso 1.000000 1 R . . .
H4c H 0.2207(4) 0.0814(4) 0.4716(6) 0.076(3) Uiso 1.000000 1 R . . .
C5 C -0.0862(4) 0.1225(4) 0.4192(6) 0.0487(19) Uani 1.000000 1 . U . .
H5a H -0.1447(4) 0.1439(4) 0.3626(6) 0.058(2) Uiso 1.000000 1 R . . .
H5b H -0.1046(4) 0.0856(4) 0.3982(6) 0.058(2) Uiso 1.000000 1 R . . .
C6 C 0.0429(4) 0.1072(3) 0.6500(6) 0.0405(16) Uani 1.000000 1 . U . .
C7 C -0.0795(5) 0.1636(4) 0.6007(6) 0.076(3) Uani 1.000000 1 . U . .
H7 H -0.1382(5) 0.1823(4) 0.5537(6) 0.091(4) Uiso 1.000000 1 R . . .
C8 C -0.0090(5) 0.1603(4) 0.7326(6) 0.054(2) Uani 1.000000 1 . U . .
H8 H -0.0089(5) 0.1783(4) 0.7942(6) 0.065(2) Uiso 1.000000 1 R . . .
C9 C 0.1468(5) 0.1160(4) 0.8869(6) 0.058(2) Uani 1.000000 1 . U . .
H9a H 0.1421(5) 0.1340(4) 0.9468(6) 0.069(3) Uiso 1.000000 1 R . . .
H9b H 0.1530(5) 0.0787(4) 0.9036(6) 0.069(3) Uiso 1.000000 1 R . . .
H9c H 0.2033(5) 0.1286(4) 0.8975(6) 0.069(3) Uiso 1.000000 1 R . . .
C10 C 0.4106(7) -0.0113(6) 1.0010(8) 0.051(3) Uani 0.500000 1 . U P -1
C11 C 0.4156(8) 0.0390(8) 0.9643(9) 0.051(3) Uani 0.500000 1 . U P -1
C12 C 0.4415(8) -0.0179(8) 0.8616(9) 0.051(3) Uani 0.500000 1 . U P -1
C13 C 0.4355(8) 0.0340(8) 0.8700(9) 0.051(3) Uani 0.500000 1 . U P -1
C14 C 0.4159(8) -0.0559(8) 0.9303(9) 0.051(3) Uani 0.500000 1 . U P -1
C15 C 0.3982(8) -0.0273(8) 1.1033(8) 0.074(3) Uani 0.500000 1 . U P -1
C16 C 0.4118(8) 0.0866(8) 1.0195(9) 0.074(3) Uani 0.500000 1 . U P -1
C17 C 0.4561(8) 0.0702(9) 0.8196(9) 0.074(3) Uani 0.500000 1 . U P -1
C18 C 0.4611(8) -0.0523(8) 0.7778(9) 0.074(3) Uani 0.500000 1 . U P -1
C19 C 0.4142(8) -0.1113(8) 0.9413(9) 0.074(3) Uani 0.500000 1 . U P -1
C20 C 0.1179(5) 0.2974(3) 0.9509(6) 0.0475(18) Uani 1.000000 1 . U . .
C21 C 0.1808(5) 0.3252(4) 0.9423(6) 0.060(2) Uani 1.000000 1 . U . .
H21 H 0.2449(5) 0.3305(4) 1.0173(6) 0.072(3) Uiso 1.000000 1 R . . .
C22 C 0.1525(5) 0.3461(4) 0.8253(6) 0.056(2) Uani 1.000000 1 . U . .
H22 H 0.2005(5) 0.3611(4) 0.8240(6) 0.067(3) Uiso 1.000000 1 R . . .
C23 C 0.0598(5) 0.3456(4) 0.7149(6) 0.065(2) Uani 1.000000 1 . U . .
H23 H 0.0399(5) 0.3641(4) 0.6411(6) 0.078(3) Uiso 1.000000 1 R . . .
C24 C -0.0050(5) 0.3148(4) 0.7200(6) 0.059(2) Uani 1.000000 1 . U . .
H24 H -0.0682(5) 0.3091(4) 0.6436(6) 0.071(3) Uiso 1.000000 1 R . . .
C25 C 0.0211(5) 0.2934(3) 0.8316(6) 0.0453(17) Uani 1.000000 1 . U . .
H25 H -0.0260(5) 0.2753(3) 0.8302(6) 0.054(2) Uiso 1.000000 1 R . . .
C26 C 0.2577(4) 0.2512(3) 1.1741(6) 0.0418(17) Uani 1.000000 1 . U . .
C27 C 0.3134(5) 0.2415(3) 1.3075(6) 0.0489(19) Uani 1.000000 1 . U . .
H27 H 0.2905(5) 0.2538(3) 1.3506(6) 0.059(2) Uiso 1.000000 1 R . . .
C28 C 0.4016(5) 0.2142(4) 1.3775(7) 0.061(2) Uani 1.000000 1 . U . .
H28 H 0.4366(5) 0.2097(4) 1.4663(7) 0.073(3) Uiso 1.000000 1 R . . .
C29 C 0.4366(5) 0.1950(4) 1.3245(6) 0.057(2) Uani 1.000000 1 . U . .
H29 H 0.4977(5) 0.1786(4) 1.3748(6) 0.068(3) Uiso 1.000000 1 R . . .
C30 C 0.3836(5) 0.1988(4) 1.1939(7) 0.072(3) Uani 1.000000 1 . U . .
H30 H 0.4059(5) 0.1823(4) 1.1537(7) 0.086(3) Uiso 1.000000 1 R . . .
C31 C 0.2993(4) 0.2262(3) 1.1224(6) 0.049(2) Uani 1.000000 1 . U . .
H31 H 0.2662(4) 0.2290(3) 1.0337(6) 0.059(2) Uiso 1.000000 1 R . . .
C32 C 0.1514(4) 0.3259(3) 1.1673(6) 0.0438(17) Uani 1.000000 1 . U . .
C33 C 0.1427(5) 0.3221(3) 1.2620(6) 0.054(2) Uani 1.000000 1 . U . .
H33 H 0.1340(5) 0.2882(3) 1.2807(6) 0.065(2) Uiso 1.000000 1 R . . .
C34 C 0.1452(6) 0.3617(5) 1.3325(7) 0.080(3) Uani 1.000000 1 . U . .
H34 H 0.1380(6) 0.3553(5) 1.3956(7) 0.096(3) Uiso 1.000000 1 R . . .
C35 C 0.1586(5) 0.4111(4) 1.3072(7) 0.075(3) Uani 1.000000 1 . U . .
H35 H 0.1615(5) 0.4396(4) 1.3543(7) 0.090(3) Uiso 1.000000 1 R . . .
C36 C 0.1676(5) 0.4196(4) 1.2142(7) 0.073(3) Uani 1.000000 1 . U . .
H36 H 0.1766(5) 0.4540(4) 1.1979(7) 0.087(3) Uiso 1.000000 1 R . . .
C37 C 0.1639(5) 0.3786(4) 1.1434(6) 0.059(2) Uani 1.000000 1 . U . .
H37 H 0.1697(5) 0.3855(4) 1.0791(6) 0.070(3) Uiso 1.000000 1 R . . .
C38 C 0.0755(4) 0.2307(3) 1.0660(5) 0.0416(16) Uani 1.000000 1 . U . .
C39 C 0.0938(5) 0.1770(3) 1.0788(5) 0.0455(19) Uani 1.000000 1 . U . .
H39 H 0.1564(5) 0.1660(3) 1.1120(5) 0.055(2) Uiso 1.000000 1 R . . .
C40 C 0.0269(5) 0.1388(3) 1.0463(6) 0.0511(19) Uani 1.000000 1 . U . .
H40 H 0.0437(5) 0.1032(3) 1.0574(6) 0.061(2) Uiso 1.000000 1 R . . .
C41 C -0.0661(5) 0.1543(4) 0.9966(6) 0.059(2) Uani 1.000000 1 . U . .
H41 H -0.1145(5) 0.1293(4) 0.9694(6) 0.071(3) Uiso 1.000000 1 R . . .
C42 C -0.0861(5) 0.2077(4) 0.9878(7) 0.064(2) Uani 1.000000 1 . U . .
H42 H -0.1473(5) 0.2184(4) 0.9606(7) 0.077(3) Uiso 1.000000 1 R . . .
C43 C -0.0203(5) 0.2441(4) 1.0172(6) 0.056(2) Uani 1.000000 1 . U . .
H43 H -0.0381(5) 0.2797(4) 1.0052(6) 0.068(3) Uiso 1.000000 1 R . . .
B1 B 0.1485(6) 0.2794(4) 1.0880(7) 0.0450(19) Uani 1.000000 1 . U . .
H15a H 0.3972(8) -0.0652(8) 1.1079(8) 0.111(4) Uiso 0.500000 1 R . P -1
H15b H 0.4520(8) -0.0135(8) 1.1865(8) 0.111(4) Uiso 0.500000 1 R . P -1
H15c H 0.3378(8) -0.0132(8) 1.0789(8) 0.111(4) Uiso 0.500000 1 R . P -1
H16a H 0.4165(8) 0.1166(8) 0.9789(9) 0.111(4) Uiso 0.500000 1 R . P -1
H16b H 0.3510(8) 0.0881(8) 1.0057(9) 0.111(4) Uiso 0.500000 1 R . P -1
H16c H 0.4654(8) 0.0872(8) 1.1109(9) 0.111(4) Uiso 0.500000 1 R . P -1
H17a H 0.4457(8) 0.1046(9) 0.8399(9) 0.111(4) Uiso 0.500000 1 R . P -1
H17b H 0.5233(8) 0.0668(9) 0.8547(9) 0.111(4) Uiso 0.500000 1 R . P -1
H17c H 0.4143(8) 0.0658(9) 0.7272(9) 0.111(4) Uiso 0.500000 1 R . P -1
H18a H 0.4608(8) -0.0892(8) 0.7945(9) 0.111(4) Uiso 0.500000 1 R . P -1
H18b H 0.4106(8) -0.0453(8) 0.6872(9) 0.111(4) Uiso 0.500000 1 R . P -1
H18c H 0.5237(8) -0.0430(8) 0.8014(9) 0.111(4) Uiso 0.500000 1 R . P -1
H19a H 0.4190(8) -0.1281(8) 0.8803(9) 0.111(4) Uiso 0.500000 1 R . P -1
H19b H 0.4684(8) -0.1220(8) 1.0277(9) 0.111(4) Uiso 0.500000 1 R . P -1
H19c H 0.3539(8) -0.1215(8) 0.9235(9) 0.111(4) Uiso 0.500000 1 R . P -1


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 Pt1 3.1790(7) 2 ?
Pt1 S1 2.3775(15) . ?
Pt1 S2 2.3617(12) . ?
Pt1 C1 2.034(7) . ?
Pt1 C6 1.986(7) . ?
Rh1 S1 2.3493(14) . ?
Rh1 S2 2.334(2) . ?
Rh1 C10 2.195(8) 2 ?
Rh1 C10 2.195(8) . ?
Rh1 C11 2.153(12) . ?
Rh1 C11 2.153(12) 2 ?
Rh1 C12 2.200(14) 2 ?
Rh1 C12 2.200(14) . ?
Rh1 C13 2.199(16) 2 ?
Rh1 C13 2.199(16) . ?
Rh1 C14 2.252(14) . ?
Rh1 C14 2.252(14) 2 ?
N1 C1 1.378(8) . ?
N1 C2 1.407(9) . ?
N1 C5 1.451(9) . ?
N2 C1 1.353(9) . ?
N2 C3 1.404(8) . ?
N2 C4 1.485(8) . ?
N3 C5 1.481(8) . ?
N3 C6 1.397(8) . ?
N3 C7 1.417(10) . ?
N4 C6 1.362(8) . ?
N4 C8 1.383(10) . ?
N4 C9 1.460(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(10) . ?
C3 H3 0.9500 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.399(9) . ?
C8 H8 0.9500 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 C11 1.41(2) . ?
C10 C14 1.534(19) . ?
C10 C15 1.581(17) . ?
C11 C13 1.52(2) . ?
C11 C16 1.46(3) . ?
C12 C13 1.35(2) . ?
C12 C14 1.60(3) . ?
C12 C18 1.64(2) . ?
C13 C17 1.33(3) . ?
C14 C19 1.44(3) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 C21 1.395(11) . ?
C20 C25 1.452(8) . ?
C20 B1 1.634(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.427(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.438(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.432(9) . ?
C26 C31 1.447(10) . ?
C26 B1 1.687(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.416(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.304(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(10) . ?
C32 C37 1.449(12) . ?
C32 B1 1.585(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.411(10) . ?
C38 C43 1.439(10) . ?
C38 B1 1.695(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.403(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.410(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.354(12) . ?
C43 H43 0.9500 . ?

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
S2 Pt1 S1 81.36(5) . . ?
C1 Pt1 S1 97.8(2) . . ?
C1 Pt1 S2 177.86(19) . . ?
C6 Pt1 S1 174.4(2) . . ?
C6 Pt1 S2 94.0(2) . . ?
C6 Pt1 C1 86.8(3) . . ?
S2 Rh1 S1 82.54(6) . . ?
C10 Rh1 S1 169.0(4) 2 . ?
C10 Rh1 S1 169.0(4) . . ?
C10 Rh1 S2 105.2(3) 2 . ?
C10 Rh1 S2 105.2(3) . . ?
C10 Rh1 C10 15.3(8) 2 . ?
C11 Rh1 S1 145.3(4) . . ?
C11 Rh1 S1 145.3(4) 2 . ?
C11 Rh1 S2 115.4(4) 2 . ?
C11 Rh1 S2 115.4(4) . . ?
C11 Rh1 C10 37.9(6) . . ?
C11 Rh1 C10 24.0(6) . 2 ?
C11 Rh1 C10 24.0(6) 2 . ?
C11 Rh1 C10 37.9(6) 2 2 ?
C11 Rh1 C11 55.7(10) 2 . ?
C12 Rh1 S1 108.5(3) . . ?
C12 Rh1 S1 108.5(3) 2 . ?
C12 Rh1 S2 163.3(4) 2 . ?
C12 Rh1 S2 163.3(4) . . ?
C12 Rh1 C10 65.8(5) 2 . ?
C12 Rh1 C10 62.2(4) 2 2 ?
C12 Rh1 C10 62.2(4) . . ?
C12 Rh1 C10 65.8(5) . 2 ?
C12 Rh1 C11 48.7(5) 2 . ?
C12 Rh1 C11 48.7(5) . 2 ?
C12 Rh1 C11 62.4(7) 2 2 ?
C12 Rh1 C11 62.4(7) . . ?
C12 Rh1 C12 24.3(10) . 2 ?
C13 Rh1 S1 111.0(3) . . ?
C13 Rh1 S1 111.0(3) 2 . ?
C13 Rh1 S2 152.1(4) 2 . ?
C13 Rh1 S2 152.1(4) . . ?
C13 Rh1 C10 58.7(5) . 2 ?
C13 Rh1 C10 65.6(5) . . ?
C13 Rh1 C10 58.7(5) 2 . ?
C13 Rh1 C10 65.6(5) 2 2 ?
C13 Rh1 C11 41.0(5) . . ?
C13 Rh1 C11 67.5(5) 2 . ?
C13 Rh1 C11 67.5(5) . 2 ?
C13 Rh1 C11 41.0(5) 2 2 ?
C13 Rh1 C12 35.9(5) 2 2 ?
C13 Rh1 C12 35.9(5) . . ?
C13 Rh1 C12 12.0(8) . 2 ?
C13 Rh1 C12 12.0(8) 2 . ?
C13 Rh1 C13 47.0(10) 2 . ?
C14 Rh1 S1 128.9(3) . . ?
C14 Rh1 S1 128.9(3) 2 . ?
C14 Rh1 S2 121.3(4) . . ?
C14 Rh1 S2 121.3(4) 2 . ?
C14 Rh1 C10 53.7(5) 2 . ?
C14 Rh1 C10 40.3(5) 2 2 ?
C14 Rh1 C10 40.3(5) . . ?
C14 Rh1 C10 53.7(5) . 2 ?
C14 Rh1 C11 16.4(5) 2 . ?
C14 Rh1 C11 68.8(6) 2 2 ?
C14 Rh1 C11 16.4(5) . 2 ?
C14 Rh1 C11 68.8(6) . . ?
C14 Rh1 C12 42.0(7) 2 2 ?
C14 Rh1 C12 61.8(6) 2 . ?
C14 Rh1 C12 61.8(6) . 2 ?
C14 Rh1 C12 42.0(7) . . ?
C14 Rh1 C13 31.4(5) 2 . ?
C14 Rh1 C13 70.0(7) 2 2 ?
C14 Rh1 C13 70.0(7) . . ?
C14 Rh1 C13 31.4(5) . 2 ?
C14 Rh1 C14 79.6(8) . 2 ?
Pt1 S1 Pt1 83.91(7) 2 . ?
Rh1 S1 Pt1 80.24(5) . 2 ?
Rh1 S1 Pt1 80.24(5) . . ?
Pt1 S2 Pt1 84.60(5) 2 . ?
Rh1 S2 Pt1 80.88(6) . . ?
Rh1 S2 Pt1 80.88(6) . 2 ?
C2 N1 C1 110.0(6) . . ?
C5 N1 C1 121.9(6) . . ?
C5 N1 C2 127.9(6) . . ?
C3 N2 C1 111.3(6) . . ?
C4 N2 C1 123.2(6) . . ?
C4 N2 C3 125.5(6) . . ?
C6 N3 C5 119.5(6) . . ?
C7 N3 C5 127.4(5) . . ?
C7 N3 C6 113.0(5) . . ?
C8 N4 C6 113.3(5) . . ?
C9 N4 C6 125.4(6) . . ?
C9 N4 C8 121.1(6) . . ?
N1 C1 Pt1 119.9(5) . . ?
N2 C1 Pt1 135.1(5) . . ?
N2 C1 N1 105.0(6) . . ?
H2 C2 N1 126.5(4) . . ?
C3 C2 N1 107.1(6) . . ?
C3 C2 H2 126.5(4) . . ?
C2 C3 N2 106.7(7) . . ?
H3 C3 N2 126.7(4) . . ?
H3 C3 C2 126.7(4) . . ?
H4a C4 N2 109.5 . . ?
H4b C4 N2 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 N2 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
N3 C5 N1 107.6(5) . . ?
H5a C5 N1 110.2(4) . . ?
H5a C5 N3 110.2(4) . . ?
H5b C5 N1 110.2(5) . . ?
H5b C5 N3 110.2(4) . . ?
H5b C5 H5a 108.5 . . ?
N3 C6 Pt1 122.0(5) . . ?
N4 C6 Pt1 135.4(5) . . ?
N4 C6 N3 102.4(6) . . ?
H7 C7 N3 128.3(3) . . ?
C8 C7 N3 103.5(7) . . ?
C8 C7 H7 128.3(5) . . ?
C7 C8 N4 107.6(7) . . ?
H8 C8 N4 126.2(4) . . ?
H8 C8 C7 126.2(5) . . ?
H9a C9 N4 109.5 . . ?
H9b C9 N4 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 N4 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C11 C10 Rh1 69.5(6) . 2 ?
C14 C10 Rh1 71.8(6) . 2 ?
C14 C10 C11 115.5(12) . . ?
C15 C10 Rh1 127.2(7) . 2 ?
C15 C10 C11 128.2(14) . . ?
C15 C10 C14 116.3(13) . . ?
C10 C11 Rh1 72.7(8) . . ?
C13 C11 Rh1 71.1(8) . . ?
C13 C11 C10 108.2(17) . . ?
C16 C11 Rh1 126.8(8) . . ?
C16 C11 C10 124.3(13) . . ?
C16 C11 C13 127.2(18) . . ?
C13 C12 Rh1 72.0(11) . 2 ?
C14 C12 Rh1 70.7(7) . 2 ?
C14 C12 C13 119.5(18) . . ?
C18 C12 Rh1 123.0(7) . 2 ?
C18 C12 C13 131.0(15) . . ?
C18 C12 C14 109.3(16) . . ?
C11 C13 Rh1 67.9(8) . . ?
C12 C13 Rh1 72.1(11) . . ?
C12 C13 C11 103.0(19) . . ?
C17 C13 Rh1 129.9(8) . . ?
C17 C13 C11 130.3(19) . . ?
C17 C13 C12 126.1(17) . . ?
C10 C14 Rh1 67.8(7) . 2 ?
C12 C14 Rh1 67.3(9) . 2 ?
C12 C14 C10 93.0(15) . . ?
C19 C14 Rh1 130.4(8) . 2 ?
C19 C14 C10 131.8(13) . . ?
C19 C14 C12 134.5(15) . . ?
H15a C15 C10 109.5 . . ?
H15b C15 C10 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C10 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C11 109.5 . . ?
H16b C16 C11 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C11 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C13 109.5 . . ?
H17b C17 C13 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C13 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 C12 109.5 . . ?
H18b C18 C12 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C12 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C14 109.5 . . ?
H19b C19 C14 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C14 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C25 C20 C21 114.0(6) . . ?
B1 C20 C21 121.5(6) . . ?
B1 C20 C25 123.9(7) . . ?
H21 C21 C20 118.8(4) . . ?
C22 C21 C20 122.5(6) . . ?
C22 C21 H21 118.8(4) . . ?
H22 C22 C21 118.3(4) . . ?
C23 C22 C21 123.5(8) . . ?
C23 C22 H22 118.3(5) . . ?
H23 C23 C22 122.8(5) . . ?
C24 C23 C22 114.4(7) . . ?
C24 C23 H23 122.8(4) . . ?
H24 C24 C23 118.7(4) . . ?
C25 C24 C23 122.6(6) . . ?
C25 C24 H24 118.7(4) . . ?
C24 C25 C20 122.4(7) . . ?
H25 C25 C20 118.8(4) . . ?
H25 C25 C24 118.8(4) . . ?
C31 C26 C27 111.3(6) . . ?
B1 C26 C27 122.5(6) . . ?
B1 C26 C31 125.4(6) . . ?
H27 C27 C26 118.8(4) . . ?
C28 C27 C26 122.4(7) . . ?
C28 C27 H27 118.8(4) . . ?
H28 C28 C27 118.8(4) . . ?
C29 C28 C27 122.4(7) . . ?
C29 C28 H28 118.8(4) . . ?
H29 C29 C28 120.4(4) . . ?
C30 C29 C28 119.2(7) . . ?
C30 C29 H29 120.4(5) . . ?
H30 C30 C29 119.8(5) . . ?
C31 C30 C29 120.5(8) . . ?
C31 C30 H30 119.8(5) . . ?
C30 C31 C26 124.0(6) . . ?
H31 C31 C26 118.0(4) . . ?
H31 C31 C30 118.0(5) . . ?
C37 C32 C33 113.2(7) . . ?
B1 C32 C33 126.5(8) . . ?
B1 C32 C37 120.4(7) . . ?
H33 C33 C32 116.1(5) . . ?
C34 C33 C32 127.7(9) . . ?
C34 C33 H33 116.1(6) . . ?
H34 C34 C33 121.6(6) . . ?
C35 C34 C33 116.8(9) . . ?
C35 C34 H34 121.6(5) . . ?
H35 C35 C34 119.7(5) . . ?
C36 C35 C34 120.6(9) . . ?
C36 C35 H35 119.7(6) . . ?
H36 C36 C35 119.4(6) . . ?
C37 C36 C35 121.2(10) . . ?
C37 C36 H36 119.4(6) . . ?
C36 C37 C32 120.5(8) . . ?
H37 C37 C32 119.8(4) . . ?
H37 C37 C36 119.8(6) . . ?
C43 C38 C39 114.2(7) . . ?
B1 C38 C39 127.8(6) . . ?
B1 C38 C43 117.7(7) . . ?
H39 C39 C38 117.6(4) . . ?
C40 C39 C38 124.8(7) . . ?
C40 C39 H39 117.6(5) . . ?
H40 C40 C39 120.8(5) . . ?
C41 C40 C39 118.3(8) . . ?
C41 C40 H40 120.8(5) . . ?
H41 C41 C40 120.7(5) . . ?
C42 C41 C40 118.7(8) . . ?
C42 C41 H41 120.7(4) . . ?
H42 C42 C41 119.1(5) . . ?
C43 C42 C41 121.8(8) . . ?
C43 C42 H42 119.1(6) . . ?
C42 C43 C38 122.1(9) . . ?
H43 C43 C38 119.0(5) . . ?
H43 C43 C42 119.0(6) . . ?
C26 B1 C20 109.1(6) . . ?
C32 B1 C20 113.2(7) . . ?
C32 B1 C26 109.0(6) . . ?
C38 B1 C20 109.6(6) . . ?
C38 B1 C26 103.3(6) . . ?
C38 B1 C32 112.1(6) . . ?

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
Pt1 C1 N1 C2 -179.9(6) . . . . ?
Pt1 C1 N1 C5 -3.7(7) . . . . ?
Pt1 C1 N2 C3 -179.1(7) . . . . ?
Pt1 C1 N2 C4 -2.5(9) . . . . ?
Pt1 C6 N3 C5 4.2(7) . . . . ?
Pt1 C6 N3 C7 -179.2(7) . . . . ?
Pt1 C6 N4 C8 175.6(8) . . . . ?
Pt1 C6 N4 C9 0.5(9) . . . . ?
Rh1 C10 C11 C13 -62.6(6) 2 . . . ?
Rh1 C10 C11 C13 -62.6(6) . . . . ?
Rh1 C10 C11 C16 123.1(6) . . . . ?
Rh1 C10 C11 C16 123.1(6) 2 . . . ?
Rh1 C10 C14 C12 64.0(6) . . . . ?
Rh1 C10 C14 C12 64.0(6) 2 . . . ?
Rh1 C10 C14 C19 -125.1(6) . . . . ?
Rh1 C10 C14 C19 -125.1(6) 2 . . . ?
Rh1 C11 C10 C14 56.8(7) . . . . ?
Rh1 C11 C10 C14 56.8(7) 2 . . . ?
Rh1 C11 C10 C15 -121.8(5) . . . . ?
Rh1 C11 C10 C15 -121.8(5) 2 . . . ?
Rh1 C11 C13 C12 -64.3(7) . . . . ?
Rh1 C11 C13 C12 -64.3(7) 2 . . . ?
Rh1 C11 C13 C17 124.3(7) . . . . ?
Rh1 C11 C13 C17 124.3(7) 2 . . . ?
Rh1 C12 C13 C11 61.3(5) 2 . . . ?
Rh1 C12 C13 C11 61.3(5) . . . . ?
Rh1 C12 C13 C17 -126.8(6) 2 . . . ?
Rh1 C12 C13 C17 -126.8(6) . . . . ?
Rh1 C12 C14 C10 -64.5(6) 2 . . . ?
Rh1 C12 C14 C10 -64.5(6) . . . . ?
Rh1 C12 C14 C19 125.0(7) 2 . . . ?
Rh1 C12 C14 C19 125.0(7) . . . . ?
Rh1 C13 C11 C10 63.6(6) 2 . . . ?
Rh1 C13 C11 C10 63.6(6) . . . . ?
Rh1 C13 C11 C16 -122.4(6) 2 . . . ?
Rh1 C13 C11 C16 -122.4(6) . . . . ?
Rh1 C13 C12 C14 -54.4(5) 2 . . . ?
Rh1 C13 C12 C14 -54.4(5) . . . . ?
Rh1 C13 C12 C18 118.4(6) . . . . ?
Rh1 C13 C12 C18 118.4(6) 2 . . . ?
Rh1 C14 C10 C11 -55.6(8) 2 . . . ?
Rh1 C14 C10 C11 -55.6(8) . . . . ?
Rh1 C14 C10 C15 123.2(5) 2 . . . ?
Rh1 C14 C10 C15 123.2(5) . . . . ?
Rh1 C14 C12 C13 55.0(7) 2 . . . ?
Rh1 C14 C12 C13 55.0(7) . . . . ?
Rh1 C14 C12 C18 -119.2(5) . . . . ?
Rh1 C14 C12 C18 -119.2(5) 2 . . . ?
N1 C1 N2 C3 1.0(7) . . . . ?
N1 C1 N2 C4 177.6(6) . . . . ?
N1 C2 C3 N2 1.5(6) . . . . ?
N1 C5 N3 C6 -58.0(8) . . . . ?
N1 C5 N3 C7 126.0(8) . . . . ?
N3 C6 N4 C8 1.3(7) . . . . ?
N3 C6 N4 C9 -173.9(6) . . . . ?
N3 C7 C8 N4 -3.8(9) . . . . ?
C10 C11 C13 C12 -0.7(9) . . . . ?
C10 C11 C13 C17 -172.1(8) . . . . ?
C10 C14 C12 C13 -9.5(9) . . . . ?
C10 C14 C12 C18 176.3(6) . . . . ?
C11 C13 C12 C14 6.9(9) . . . . ?
C11 C13 C12 C18 179.7(7) . . . . ?
C20 C21 C22 C23 7.2(12) . . . . ?
C20 C25 C24 C23 -4.0(9) . . . . ?
C20 B1 C26 C27 166.1(6) . . . . ?
C20 B1 C26 C31 -25.0(8) . . . . ?
C20 B1 C32 C33 156.8(6) . . . . ?
C20 B1 C32 C37 -23.0(7) . . . . ?
C20 B1 C38 C39 97.7(6) . . . . ?
C20 B1 C38 C43 -75.9(7) . . . . ?
C21 C22 C23 C24 -9.8(10) . . . . ?
C22 C23 C24 C25 8.3(10) . . . . ?
C26 C27 C28 C29 -1.8(10) . . . . ?
C26 C31 C30 C29 -2.2(10) . . . . ?
C26 B1 C32 C33 -81.6(7) . . . . ?
C26 B1 C32 C37 98.6(6) . . . . ?
C26 B1 C38 C39 -18.4(7) . . . . ?
C26 B1 C38 C43 167.9(5) . . . . ?
C27 C28 C29 C30 -3.6(11) . . . . ?
C28 C29 C30 C31 5.5(11) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C32 C37 C36 C35 -0.6(8) . . . . ?
C32 B1 C38 C39 -135.6(6) . . . . ?
C32 B1 C38 C43 50.8(7) . . . . ?
C33 C34 C35 C36 0.8(9) . . . . ?
C34 C35 C36 C37 -0.2(9) . . . . ?
C38 C39 C40 C41 0.3(8) . . . . ?
C38 C43 C42 C41 -3.7(8) . . . . ?
C39 C40 C41 C42 -3.1(8) . . . . ?
C40 C41 C42 C43 4.9(8) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.926
1 1 0 1.662
0 2 0 1.578
1 3 0 2.784
-2 0 1 2.288
0 0 1 1.935
-1 1 1 1.724
-2 2 1 2.780
0 2 1 2.497
-1 3 1 2.821
2 8 1 7.719

_platon_squeeze_details          )
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.116 0.000 -0.116 905 234 ' '
2 0.083 0.500 0.579 905 234 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Pt1 Rh1 0.004000 -0.000297 0.000993 -0.001104
Pt1 S1 0.004000 -0.003597 -0.000672 0.000204
Pt1 S2 0.004000 -0.000388 -0.001397 0.003815
Pt1 N1 0.004000 0.004835 0.005069 -0.003673
Pt1 N2 0.004000 -0.005120 -0.006312 0.005086
Pt1 N3 0.004000 0.004666 0.000439 0.000882
Pt1 N4 0.004000 -0.003463 -0.003517 -0.002353
Pt1 C1 0.004000 -0.000431 -0.008237 -0.009145
Pt1 C6 0.004000 -0.003241 0.004070 -0.005644
Rh1 S1 0.004000 0.004676 -0.004676 -0.000240
Rh1 S2 0.004000 -0.000451 0.003681 -0.001840
Rh1 C10 0.004000 0.008733 0.012410 -0.007415
Rh1 C15 0.004000 0.010178 -0.000652 -0.039496
S1 S2 0.004000 0.001906 0.002853 -0.001769
S1 C1 0.004000 -0.000976 -0.007075 -0.002261
S1 C6 0.004000 -0.006224 0.005273 -0.005465
S1 C10 0.004000 0.013592 0.018463 -0.008123
S2 C1 0.004000 -0.000931 -0.006896 -0.012600
S2 C6 0.004000 -0.002262 -0.006687 -0.004678
S2 C10 0.004000 -0.003896 -0.004852 0.000723
N1 N2 0.004000 -0.002795 0.003948 0.002767
N1 N3 0.004000 -0.006874 -0.012161 -0.008901
N1 C1 0.004000 0.010614 0.001339 -0.008556
N1 C2 0.004000 -0.012856 -0.008517 0.005393
N1 C3 0.004000 -0.008620 0.011918 -0.005146
N1 C5 0.004000 -0.005121 -0.005443 0.005804
N2 C1 0.004000 -0.005037 -0.000790 -0.007284
N2 C2 0.004000 -0.006674 -0.011259 -0.006901
N2 C3 0.004000 0.004986 -0.002111 -0.001183
N2 C4 0.004000 -0.006807 0.001367 0.009648
N3 N4 0.004000 -0.011024 0.006658 0.009178
N3 C5 0.004000 -0.004245 -0.004284 0.012403
N3 C6 0.004000 -0.006491 -0.002536 -0.006621
N3 C7 0.004000 0.007659 -0.007663 0.002631
N3 C8 0.004000 -0.005844 -0.002684 0.006273
N4 C6 0.004000 -0.000475 0.005819 -0.002132
N4 C7 0.004000 -0.005356 -0.001826 -0.004680
N4 C8 0.004000 -0.006523 -0.010290 0.000854
N4 C9 0.004000 -0.009522 0.002261 -0.010996
C1 C2 0.004000 -0.001688 -0.006695 0.013871
C1 C3 0.004000 -0.004065 0.011837 0.010527
C1 C4 0.004000 0.000820 -0.011820 0.010012
C1 C5 0.004000 -0.000096 -0.007308 0.013072
C1 C6 0.004000 0.001810 -0.002776 -0.003121
C2 C3 0.004000 0.001244 0.005077 -0.004211
C2 C5 0.004000 -0.019646 -0.006495 0.000642
C3 C4 0.004000 -0.003968 0.028474 0.011108
C5 C6 0.004000 -0.006090 0.001684 -0.006832
C5 C7 0.004000 -0.009251 -0.002348 -0.001847
C6 C7 0.004000 0.008155 0.015529 0.002774
C6 C8 0.004000 -0.005763 -0.008078 0.001846
C6 C9 0.004000 -0.004283 0.005917 -0.002891
C7 C8 0.004000 -0.002423 -0.002810 -0.002294
C8 C9 0.004000 -0.015556 0.010653 -0.013440
C10 C15 0.004000 -0.004574 -0.005748 -0.005664
C20 C21 0.004000 0.000217 -0.003525 0.004466
C20 C22 0.004000 -0.003976 -0.000435 0.000970
C20 C24 0.004000 0.000804 0.006504 -0.005514
C20 C25 0.004000 0.006984 0.008740 0.002655
C20 C26 0.004000 -0.001047 0.005807 -0.001257
C20 C32 0.004000 0.001004 0.005302 -0.003086
C20 C38 0.004000 0.002311 -0.002377 0.011308
C20 B1 0.004000 -0.000775 -0.000496 -0.004638
C21 C22 0.004000 -0.005638 -0.006371 0.001097
C21 C23 0.004000 -0.000813 -0.003755 -0.007501
C21 C25 0.004000 0.003284 -0.001287 0.001909
C21 B1 0.004000 0.002249 -0.004489 -0.000422
C22 C23 0.004000 0.003497 0.003903 0.002556
C22 C24 0.004000 -0.003771 -0.008459 0.010053
C23 C24 0.004000 0.000149 -0.006501 0.001169
C23 C25 0.004000 0.005080 -0.008617 0.003085
C24 C25 0.004000 -0.001090 -0.003203 0.001764
C25 B1 0.004000 0.003060 -0.001903 0.002276
C26 C27 0.004000 0.000355 -0.004214 0.002778
C26 C28 0.004000 -0.000764 -0.005972 -0.004121
C26 C30 0.004000 -0.013224 -0.003164 -0.002810
C26 C31 0.004000 -0.002772 -0.000598 0.005710
C26 C32 0.004000 0.006665 0.002041 0.012961
C26 C38 0.004000 0.001672 -0.002200 -0.014927
C26 B1 0.004000 -0.003424 -0.004249 -0.004892
C27 C28 0.004000 -0.004307 0.004178 -0.000093
C27 C29 0.004000 -0.004719 -0.011461 0.004309
C27 C31 0.004000 0.007305 -0.001101 0.009442
C27 B1 0.004000 -0.005160 0.006714 -0.000842
C28 C29 0.004000 0.007070 -0.002018 0.001997
C28 C30 0.004000 0.010636 -0.003973 -0.000927
C29 C30 0.004000 0.007596 0.006382 -0.005441
C29 C31 0.004000 0.012279 0.013257 0.003902
C30 C31 0.004000 0.000593 -0.005769 0.003881
C31 B1 0.004000 -0.007501 -0.001782 -0.007044
C32 C33 0.004000 0.002304 0.001084 -0.002926
C32 C34 0.004000 -0.014325 -0.001849 -0.008538
C32 C36 0.004000 0.011526 -0.013472 -0.007036
C32 C37 0.004000 -0.007245 0.002624 -0.000419
C32 C38 0.004000 -0.005798 0.000633 0.010984
C32 B1 0.004000 -0.008575 0.002428 0.001119
C33 C34 0.004000 0.000880 -0.011651 -0.007780
C33 C35 0.004000 -0.000134 -0.012411 -0.005748
C33 C37 0.004000 -0.009576 -0.006645 -0.010002
C33 B1 0.004000 -0.002722 0.000315 0.003999
C34 C35 0.004000 -0.016146 -0.001937 0.019465
C34 C36 0.004000 -0.017046 -0.020088 0.000268
C35 C36 0.004000 0.001604 -0.008287 -0.003137
C35 C37 0.004000 -0.019087 -0.006571 0.000104
C36 C37 0.004000 0.007071 -0.002525 -0.003880
C37 B1 0.004000 -0.014815 -0.016225 0.007542
C38 C39 0.004000 -0.004198 -0.006293 0.003310
C38 C40 0.004000 -0.002479 0.001098 0.006377
C38 C42 0.004000 0.000350 0.002157 -0.002955
C38 C43 0.004000 0.000433 0.002962 -0.000869
C38 B1 0.004000 0.002764 -0.004753 -0.000176
C39 C40 0.004000 0.000854 -0.000507 -0.000343
C39 C41 0.004000 0.004846 -0.011424 0.010333
C39 C43 0.004000 0.003580 0.014785 -0.002341
C39 B1 0.004000 0.000038 -0.003354 -0.009537
C40 C41 0.004000 0.015812 0.005864 0.003381
C40 C42 0.004000 -0.007641 0.018791 -0.016782
C41 C42 0.004000 -0.006135 0.004133 -0.005773
C41 C43 0.004000 -0.012599 0.013236 -0.006499
C42 C43 0.004000 -0.003117 0.002646 -0.002237
C43 B1 0.004000 -0.004665 -0.000410 0.008414

####################################################################### 
# 
# 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_10-PtC1-PtC1-PtC3-Ag-PF6-MeO-AN-SQ
_database_code_depnum_ccdc_archive 'CCDC 2238726'
loop_
_audit_author_name
_audit_author_address
'Takanori Nishioka'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2024-08-09
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.07.24 svn.rb972cf6a for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         
'C30.2 H42.8 Ag2 F4 N12.2 O4.8 P2 Pt3 S2, 1.5(F6 P), H2 O, 3[C2H3N]'
_chemical_formula_sum            'C36.2 H53.8 Ag2 F13 N15.2 O5.8 P3.5 Pt3 S2'
_chemical_formula_weight         2015.219
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ag -0.87484 1.10636 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00613 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10266 0.09520 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Pt -1.60878 8.42245 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.68830 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12450 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   24.235(2)
_cell_length_b                   12.8335(9)
_cell_length_c                   20.6397(18)
_cell_angle_alpha                90
_cell_angle_beta                 112.905(2)
_cell_angle_gamma                90
_cell_volume                     5913.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14965
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_exptl_absorpt_coefficient_mu    7.982
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3796.952
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.012
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9935
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59421
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.9935
_diffrn_reflns_theta_full        25.2425
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.08
_diffrn_ambient_temperature      193.35
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9935
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              28
_reflns_limit_h_min              -31
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                11853
_reflns_number_total             13383
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_refine_diff_density_max         2.3816
_refine_diff_density_min         -2.8646
_refine_diff_density_rms         0.2916
_refine_ls_d_res_high            0.7722
_refine_ls_d_res_low             6.6209
_refine_ls_goodness_of_fit_ref   1.0390
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    77
_refine_ls_number_parameters     660
_refine_ls_number_reflns         13383
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.0367
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+101.4778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1283
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H29a,H29b,H29c} of C29, {H22a,H22b,H22c} of C22, {H18a,
  H18b,H18c} of C18, {H13a,H13b,H13c} of C13, {H4a,H4b,H4c} of C4, {H9a,H9b,
  H9c} of C9, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H30a,H30b,H30c} of C30, {H1ba,H1bb,H1bc} of C1b, All O(H,
  H) groups
2. Restrained distances
 N13-C1a
 1.14 with sigma of 0.02
 C1a-N13
 1.137 with sigma of 0.01
 C1a-C1b
 1.456 with sigma of 0.01
 C1b-N13
 2.593 with sigma of 0.02
 N13-C1b
 2.59 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N13 \\sim C1a \\sim C1b: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(C30) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1b) \\sim Ueq, Uanis(C1a) \\sim Ueq, Uanis(N13) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(F1) = Uanis(F1B) = Uanis(F2) = Uanis(F2B)
Uanis(O2) = Uanis(O2B)
Uanis(N11) = Uanis(N12) = Uanis(C27) = Uanis(C28)
4. Rigid body (RIGU) restrains
 N13, C1a, C1b
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F1(0.75) F1B(0.25) F2(0.75) F2B(0.25) O2(0.75) O2B(0.25) C1b(0.2)
 H1ba(0.2) H1bb(0.2) H1bc(0.2) N13(0.2) C1a(0.2) O5(0.8) H5(0.8) C30(0.8)
 H30a(0.8) H30b(0.8) H30c(0.8) H1ba(0.2) H1bb(0.2) H1bc(0.2)
6.a Riding coordinates:
 O6(H6b,H6a)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C14(H14a,H14b), C23(H23a,H23b), C24(H24a,H24b), C25(H25a,H25b)
6.c Me refined with riding coordinates:
 C4(H4a,H4b,H4c), C9(H9a,H9b,H9c), C13(H13a,H13b,H13c), C18(H18a,H18b,H18c),
 C22(H22a,H22b,H22c), C29(H29a,H29b,H29c), C1b(H1ba,H1bb,H1bc)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), C16(H16), C17(H17),
 C20(H20), C27(H27), C28(H28)
6.e Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c)
6.f Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.306433(15) 0.87798(3) 0.476672(17) 0.02828(9) Uani 1.000000 1 . . . .
Pt2 Pt 0.303250(15) 0.62260(3) 0.472647(18) 0.03002(9) Uani 1.000000 1 . . . .
Pt3 Pt 0.195443(16) 0.75725(3) 0.375139(18) 0.03239(10) Uani 1.000000 1 . . . .
Ag1 Ag 0.40874(3) 0.74782(6) 0.49504(4) 0.03301(16) Uani 1.000000 1 . . . .
Ag2 Ag 0.35249(3) 0.74556(7) 0.59971(4) 0.03801(18) Uani 1.000000 1 . . . .
S1 S 0.29674(10) 0.75269(19) 0.38765(11) 0.0307(5) Uani 1.000000 1 . . . .
S2 S 0.24328(10) 0.75075(19) 0.49962(11) 0.0296(4) Uani 1.000000 1 . . . .
P1 P 0.49606(11) 0.7519(2) 0.67133(12) 0.0367(6) Uani 1.000000 1 . . . .
P2 P 0.45328(12) 0.7429(2) 0.35282(14) 0.0416(6) Uani 1.000000 1 . . . .
P3 P 0.19667(17) 1.2607(3) 0.2395(2) 0.0644(9) Uani 1.000000 1 . . . .
P4 P 0.0 0.5 0.5 0.116(3) Uani 1.000000 2 S T P .
F1 F 0.5494(5) 0.8213(9) 0.7186(6) 0.083(2) Uani 0.750000 1 . . P 1
F1B F 0.4991(17) 0.856(3) 0.7063(18) 0.083(2) Uani 0.250000 1 . . P 2
F2 F 0.5181(6) 0.6426(10) 0.7012(6) 0.083(2) Uani 0.750000 1 . . P 1
F2B F 0.5547(17) 0.692(3) 0.7175(18) 0.083(2) Uani 0.250000 1 . . P 2
F3 F 0.5205(3) 0.7631(6) 0.3646(4) 0.068(2) Uani 1.000000 1 . . . .
F4 F 0.4386(5) 0.6470(8) 0.3029(5) 0.117(4) Uani 1.000000 1 . . . .
F5 F 0.1949(5) 1.3480(8) 0.1848(5) 0.101(3) Uani 1.000000 1 . . . .
F6 F 0.2011(4) 1.1745(7) 0.2968(5) 0.092(3) Uani 1.000000 1 . . . .
F7 F 0.2041(5) 1.3484(8) 0.2980(5) 0.103(3) Uani 1.000000 1 . . . .
F8 F 0.1918(5) 1.1710(8) 0.1843(5) 0.105(3) Uani 1.000000 1 . . . .
F9 F 0.1270(4) 1.2620(10) 0.2156(6) 0.119(4) Uani 1.000000 1 . . . .
F10 F 0.2676(4) 1.2575(7) 0.2638(7) 0.107(4) Uani 1.000000 1 . . . .
F11 F 0.0430(7) 0.5955(10) 0.5036(6) 0.168(7) Uani 1.000000 1 . . . .
F12 F -0.0424(9) 0.5322(12) 0.4237(6) 0.230(11) Uani 1.000000 1 . . . .
F13 F 0.0414(12) 0.4234(14) 0.4761(17) 0.302(15) Uani 1.000000 1 . . . .
O1 O 0.4901(3) 0.7568(6) 0.5968(3) 0.0469(19) Uani 1.000000 1 . . . .
O2 O 0.4425(4) 0.7863(10) 0.6832(5) 0.055(3) Uani 0.750000 1 . . P 1
O2B O 0.4439(13) 0.687(3) 0.6793(16) 0.055(3) Uani 0.250000 1 . . P 2
O3 O 0.4558(4) 0.7124(12) 0.4221(4) 0.106(5) Uani 1.000000 1 . . . .
O4 O 0.4183(5) 0.8324(8) 0.3161(5) 0.081(3) Uani 1.000000 1 . . . .
O6 O 0.4599(7) 0.9786(12) 0.2589(8) 0.141(5) Uani 1.000000 1 . . . .
H6a H 0.4917(7) 0.9972(12) 0.2519(8) 0.212(8) Uiso 1.000000 1 R . . .
H6b H 0.4692(7) 0.9185(12) 0.2798(8) 0.212(8) Uiso 1.000000 1 R . . .
N1 N 0.4078(4) 1.0241(6) 0.5037(4) 0.0374(19) Uani 1.000000 1 . . . .
N2 N 0.3593(4) 1.0173(7) 0.3927(5) 0.042(2) Uani 1.000000 1 . . . .
N3 N 0.3689(5) 1.0250(7) 0.5932(5) 0.053(3) Uani 1.000000 1 . . . .
N4 N 0.2777(4) 1.0161(7) 0.5844(5) 0.043(2) Uani 1.000000 1 . . . .
N14 N 0.4033(4) 0.4733(7) 0.4982(5) 0.044(2) Uani 1.000000 1 . . . .
N6 N 0.3583(4) 0.4930(7) 0.3869(5) 0.046(2) Uani 1.000000 1 . . . .
N7 N 0.3619(4) 0.4675(7) 0.5853(5) 0.047(2) Uani 1.000000 1 . . . .
N8 N 0.2699(5) 0.4785(7) 0.5723(5) 0.050(2) Uani 1.000000 1 . . . .
N9 N 0.1400(4) 0.8486(10) 0.2291(5) 0.061(3) Uani 1.000000 1 . . . .
N10 N 0.1412(4) 0.6792(9) 0.2255(5) 0.057(3) Uani 1.000000 1 . . . .
N11 N 0.0798(5) 0.8573(14) 0.3655(7) 0.091(3) Uani 1.000000 1 . . . .
N12 N 0.0734(5) 0.6866(15) 0.3651(7) 0.091(3) Uani 1.000000 1 . . . .
C1 C 0.3595(5) 0.9773(8) 0.4525(6) 0.039(2) Uani 1.000000 1 . . . .
C2 C 0.4351(5) 1.0945(8) 0.4742(6) 0.045(3) Uani 1.000000 1 . . . .
H2 H 0.4681(5) 1.1387(8) 0.4989(6) 0.054(3) Uiso 1.000000 1 R . . .
C3 C 0.4059(5) 1.0877(9) 0.4043(7) 0.051(3) Uani 1.000000 1 . . . .
H3 H 0.4152(5) 1.1238(9) 0.3696(7) 0.061(4) Uiso 1.000000 1 R . . .
C4 C 0.3152(5) 0.9938(9) 0.3212(5) 0.046(3) Uani 1.000000 1 . . . .
H4a H 0.3252(5) 1.0334(9) 0.2867(5) 0.055(3) Uiso 1.000000 1 R . . .
H4b H 0.3162(5) 0.9191(9) 0.3119(5) 0.055(3) Uiso 1.000000 1 R . . .
H4c H 0.2751(5) 1.0132(9) 0.3177(5) 0.055(3) Uiso 1.000000 1 R . . .
C5 C 0.4218(5) 1.0066(8) 0.5768(5) 0.040(2) Uani 1.000000 1 . . . .
H5a H 0.4358(5) 0.9340(8) 0.5891(5) 0.048(3) Uiso 1.000000 1 R . . .
H5b H 0.4545(5) 1.0540(8) 0.6052(5) 0.048(3) Uiso 1.000000 1 R . . .
C6 C 0.3151(4) 0.9788(7) 0.5576(5) 0.032(2) Uani 1.000000 1 . . . .
C7 C 0.3643(6) 1.0918(10) 0.6432(6) 0.054(3) Uani 1.000000 1 . . . .
H7 H 0.3954(6) 1.1331(10) 0.6755(6) 0.065(4) Uiso 1.000000 1 R . . .
C8 C 0.3070(7) 1.0868(10) 0.6372(6) 0.062(4) Uani 1.000000 1 . . . .
H8 H 0.2898(7) 1.1248(10) 0.6643(6) 0.074(4) Uiso 1.000000 1 R . . .
C9 C 0.2149(6) 0.9917(11) 0.5601(7) 0.064(4) Uani 1.000000 1 . . . .
H9a H 0.1972(6) 1.0293(11) 0.5886(7) 0.077(4) Uiso 1.000000 1 R . . .
H9b H 0.1948(6) 1.0127(11) 0.5107(7) 0.077(4) Uiso 1.000000 1 R . . .
H9c H 0.2099(6) 0.9166(11) 0.5643(7) 0.077(4) Uiso 1.000000 1 R . . .
C10 C 0.3567(4) 0.5229(8) 0.4465(5) 0.039(2) Uani 1.000000 1 . . . .
C11 C 0.4335(6) 0.4082(11) 0.4676(9) 0.067(4) Uani 1.000000 1 . . . .
H11 H 0.4673(6) 0.3648(11) 0.4908(9) 0.081(5) Uiso 1.000000 1 R . . .
C12 C 0.4048(6) 0.4212(12) 0.4011(9) 0.071(4) Uani 1.000000 1 . . . .
H12 H 0.4141(6) 0.3863(12) 0.3660(9) 0.085(5) Uiso 1.000000 1 R . . .
C13 C 0.3177(6) 0.5221(10) 0.3148(6) 0.060(3) Uani 1.000000 1 . . . .
H13a H 0.3305(6) 0.4869(10) 0.2808(6) 0.073(4) Uiso 1.000000 1 R . . .
H13b H 0.2767(6) 0.5010(10) 0.3069(6) 0.073(4) Uiso 1.000000 1 R . . .
H13c H 0.3191(6) 0.5977(10) 0.3090(6) 0.073(4) Uiso 1.000000 1 R . . .
C14 C 0.4157(5) 0.4850(9) 0.5753(5) 0.045(3) Uani 1.000000 1 . . . .
H14a H 0.4465(5) 0.4341(9) 0.6031(5) 0.054(3) Uiso 1.000000 1 R . . .
H14b H 0.4309(5) 0.5560(9) 0.5914(5) 0.054(3) Uiso 1.000000 1 R . . .
C15 C 0.3098(6) 0.5166(8) 0.5476(5) 0.047(3) Uani 1.000000 1 . . . .
C16 C 0.3532(8) 0.3949(10) 0.6316(7) 0.075(5) Uani 1.000000 1 . . . .
H16 H 0.3825(8) 0.3493(10) 0.6627(7) 0.091(6) Uiso 1.000000 1 R . . .
C17 C 0.2967(8) 0.4027(11) 0.6235(8) 0.073(4) Uani 1.000000 1 . . . .
H17 H 0.2776(8) 0.3638(11) 0.6481(8) 0.088(5) Uiso 1.000000 1 R . . .
C18 C 0.2050(6) 0.5034(10) 0.5480(8) 0.065(4) Uani 1.000000 1 . . . .
H18a H 0.1875(6) 0.4639(10) 0.5759(8) 0.078(4) Uiso 1.000000 1 R . . .
H18b H 0.2001(6) 0.5782(10) 0.5538(8) 0.078(4) Uiso 1.000000 1 R . . .
H18c H 0.1848(6) 0.4846(10) 0.4982(8) 0.078(4) Uiso 1.000000 1 R . . .
C19 C 0.1573(4) 0.7611(9) 0.2695(6) 0.044(3) Uani 1.000000 1 . . . .
C20 C 0.1123(6) 0.8177(16) 0.1587(7) 0.080(5) Uani 1.000000 1 . . . .
H20 H 0.0954(6) 0.8633(16) 0.1197(7) 0.096(6) Uiso 1.000000 1 R . . .
C21 C 0.1135(7) 0.7153(17) 0.1553(6) 0.089(6) Uani 1.000000 1 . . . .
C22 C 0.1485(7) 0.5693(13) 0.2461(9) 0.108(7) Uani 1.000000 1 . . . .
H22a H 0.1331(7) 0.5255(13) 0.2039(9) 0.129(9) Uiso 1.000000 1 R . . .
H22b H 0.1911(7) 0.5542(13) 0.2724(9) 0.129(9) Uiso 1.000000 1 R . . .
H22c H 0.1262(7) 0.5546(13) 0.2758(9) 0.129(9) Uiso 1.000000 1 R . . .
C23 C 0.1487(7) 0.9530(12) 0.2521(9) 0.083(5) Uani 1.000000 1 . . . .
H23a H 0.1474(7) 0.9979(12) 0.2125(9) 0.100(6) Uiso 1.000000 1 R . . .
H23b H 0.1890(7) 0.9598(12) 0.2899(9) 0.100(6) Uiso 1.000000 1 R . . .
C24 C 0.0996(10) 0.9945(19) 0.2811(13) 0.138(9) Uani 1.000000 1 . . . .
H24a H 0.1000(10) 1.0716(19) 0.2795(13) 0.166(10) Uiso 1.000000 1 R . . .
H24b H 0.0597(10) 0.9718(19) 0.2473(13) 0.166(10) Uiso 1.000000 1 R . . .
C25 C 0.1051(9) 0.9596(16) 0.3629(10) 0.105(6) Uani 1.000000 1 . . . .
H25a H 0.0842(9) 1.0124(16) 0.3801(10) 0.126(7) Uiso 1.000000 1 R . . .
H25b H 0.1478(9) 0.9598(16) 0.3951(10) 0.126(7) Uiso 1.000000 1 R . . .
C26 C 0.1118(5) 0.7651(12) 0.3706(6) 0.056(3) Uani 1.000000 1 . . . .
C27 C 0.0237(6) 0.8315(17) 0.3581(8) 0.091(3) Uani 1.000000 1 . . . .
H27 H -0.0070(6) 0.8803(17) 0.3538(8) 0.110(3) Uiso 1.000000 1 R . . .
C28 C 0.0168(6) 0.7272(16) 0.3575(8) 0.091(3) Uani 1.000000 1 . . . .
H28 H -0.0182(6) 0.6894(16) 0.3529(8) 0.110(3) Uiso 1.000000 1 R . . .
C29 C 0.0872(7) 0.5810(17) 0.3658(12) 0.129(9) Uani 1.000000 1 . . . .
H29a H 0.0520(7) 0.5393(17) 0.3611(12) 0.154(10) Uiso 1.000000 1 R . . .
H29b H 0.0991(7) 0.5658(17) 0.3266(12) 0.154(10) Uiso 1.000000 1 R . . .
H29c H 0.1203(7) 0.5639(17) 0.4103(12) 0.154(10) Uiso 1.000000 1 R . . .
O5 O 0.3220(5) 0.8032(10) 0.1912(6) 0.067(3) Uani 0.800000 1 . U P 1
H5 H 0.345(3) 0.752(5) 0.204(11) 0.100(4) Uiso 0.800000 1 GR . P 1
C30 C 0.2673(8) 0.7768(15) 0.1898(9) 0.065(5) Uani 0.800000 1 . U P 1
H30a H 0.2376(13) 0.828(5) 0.162(5) 0.098(7) Uiso 0.800000 1 GR . P 1
H30b H 0.256(2) 0.708(4) 0.168(6) 0.098(7) Uiso 0.800000 1 GR . P 1
H30c H 0.2687(17) 0.775(9) 0.2379(10) 0.098(7) Uiso 0.800000 1 GR . P 1
N13 N 0.319(2) 0.703(4) 0.189(3) 0.064(8) Uani 0.200000 1 D U P 2
C1a C 0.279(2) 0.723(5) 0.203(3) 0.064(8) Uani 0.200000 1 D U P 2
C1b C 0.243(3) 0.770(5) 0.238(3) 0.064(8) Uani 0.200000 1 D U P 2
H1ba H 0.201(3) 0.744(5) 0.216(3) 0.096(11) Uiso 0.200000 1 R . P 2
H1bb H 0.259(3) 0.752(5) 0.288(3) 0.096(11) Uiso 0.200000 1 R . P 2
H1bc H 0.243(3) 0.846(5) 0.233(3) 0.096(11) Uiso 0.200000 1 R . P 2


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 Pt3 3.1048(5) . y
Pt1 Ag1 2.8895(8) . y
Pt1 Ag2 2.8943(8) . y
Pt1 S1 2.383(2) . y
Pt1 S2 2.408(2) . y
Pt1 C1 2.008(9) . y
Pt1 C6 2.058(9) . y
Pt2 Pt3 3.1257(5) . y
Pt2 Ag1 2.9003(8) . y
Pt2 Ag2 2.8907(8) . y
Pt2 S1 2.382(2) . y
Pt2 S2 2.399(2) . y
Pt2 C10 2.037(11) . y
Pt2 C15 2.019(10) . y
Pt3 S1 2.367(2) . y
Pt3 S2 2.373(2) . y
Pt3 C19 2.010(11) . y
Pt3 C26 1.995(11) . y
Ag1 Ag2 2.9696(10) . y
Ag1 S1 2.757(2) . y
Ag1 O1 2.256(7) . y
Ag1 O3 2.261(8) . y
Ag2 S2 2.650(2) . y
Ag2 O2 2.252(10) . y
Ag2 O2B 2.31(3) . y
Ag2 O5 2.365(11) 4_576 y
Ag2 H5 2.23(19) 4_576 y
Ag2 N13 2.38(5) 4_576 y
P1 F1 1.560(12) . ?
P1 F1B 1.50(4) . ?
P1 F2 1.542(12) . ?
P1 F2B 1.57(4) . ?
P1 O1 1.490(7) . ?
P1 O2 1.479(10) . ?
P1 O2B 1.58(3) . ?
P2 F3 1.573(7) . ?
P2 F4 1.555(10) . ?
P2 O3 1.461(9) . ?
P2 O4 1.454(10) . ?
P3 F5 1.578(9) . ?
P3 F6 1.594(9) . ?
P3 F7 1.609(10) . ?
P3 F8 1.591(10) . ?
P3 F9 1.564(10) . ?
P3 F10 1.591(10) . ?
P4 F11 1.591(10) 3_566 ?
P4 F11 1.591(10) . ?
P4 F12 1.565(11) 3_566 ?
P4 F12 1.565(11) . ?
P4 F13 1.613(17) 3_566 ?
P4 F13 1.613(17) . ?
O6 H6a 0.8700 . ?
O6 H6b 0.8700 . ?
N1 C1 1.373(13) . ?
N1 C2 1.392(13) . ?
N1 C5 1.430(12) . ?
N2 C1 1.333(12) . ?
N2 C3 1.394(13) . ?
N2 C4 1.477(13) . ?
N3 C5 1.468(14) . ?
N3 C6 1.358(13) . ?
N3 C7 1.378(14) . ?
N4 C6 1.322(12) . ?
N4 C8 1.382(14) . ?
N4 C9 1.439(14) . ?
N14 C10 1.371(13) . ?
N14 C11 1.413(15) . ?
N14 C14 1.508(14) . ?
N6 C10 1.303(13) . ?
N6 C12 1.396(15) . ?
N6 C13 1.477(14) . ?
N7 C14 1.416(14) . ?
N7 C15 1.353(14) . ?
N7 C16 1.407(15) . ?
N8 C15 1.350(14) . ?
N8 C17 1.397(15) . ?
N8 C18 1.486(15) . ?
N9 C19 1.365(15) . ?
N9 C20 1.399(18) . ?
N9 C23 1.409(19) . ?
N10 C19 1.344(14) . ?
N10 C21 1.418(16) . ?
N10 C22 1.46(2) . ?
N11 C25 1.46(2) . ?
N11 C26 1.397(19) . ?
N11 C27 1.348(17) . ?
N12 C26 1.346(19) . ?
N12 C28 1.416(18) . ?
N12 C29 1.39(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.339(16) . ?
C3 H3 0.9500 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.348(18) . ?
C8 H8 0.9500 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.28(2) . ?
C12 H12 0.9500 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.32(2) . ?
C17 H17 0.9500 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.32(2) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C23 C24 1.62(3) . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C24 C25 1.70(3) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.35(3) . ?
C28 H28 0.9500 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
O5 H5 0.8400 . ?
O5 C30 1.356(19) . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?
N13 C1a 1.141(9) . ?
C1a C1b 1.464(10) . ?
C1b H1ba 0.9800 . ?
C1b H1bb 0.9800 . ?
C1b H1bc 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag1 Pt1 Pt3 105.891(19) . . y
Ag2 Pt1 Pt3 103.66(2) . . y
Ag2 Pt1 Ag1 61.79(2) . . y
S1 Pt1 Pt3 48.96(5) . . y
S1 Pt1 Ag1 62.18(6) . . y
S1 Pt1 Ag2 99.72(6) . . y
S2 Pt1 Pt3 49.03(5) . . y
S2 Pt1 Ag1 99.25(6) . . y
S2 Pt1 Ag2 59.12(5) . . y
S2 Pt1 S1 79.32(8) . . y
C1 Pt1 Pt3 128.3(3) . . y
C1 Pt1 Ag1 78.4(3) . . y
C1 Pt1 Ag2 121.7(3) . . y
C1 Pt1 S1 96.7(3) . . y
C1 Pt1 S2 176.0(3) . . y
C6 Pt1 Pt3 130.5(3) . . y
C6 Pt1 Ag1 116.5(3) . . y
C6 Pt1 Ag2 77.0(3) . . y
C6 Pt1 S1 176.5(3) . . y
C6 Pt1 S2 98.0(3) . . y
C6 Pt1 C1 86.0(4) . . y
Ag1 Pt2 Pt3 105.089(19) . . y
Ag2 Pt2 Pt3 103.23(2) . . y
Ag2 Pt2 Ag1 61.70(2) . . y
S1 Pt2 Pt3 48.63(5) . . y
S1 Pt2 Ag1 62.01(6) . . y
S1 Pt2 Ag2 99.86(6) . . y
S2 Pt2 Pt3 48.73(5) . . y
S2 Pt2 Ag1 99.16(6) . . y
S2 Pt2 Ag2 59.25(6) . . y
S2 Pt2 S1 79.51(8) . . y
C10 Pt2 Pt3 129.4(3) . . y
C10 Pt2 Ag1 77.2(3) . . y
C10 Pt2 Ag2 120.2(3) . . y
C10 Pt2 S1 96.4(3) . . y
C10 Pt2 S2 175.5(3) . . y
C15 Pt2 Pt3 131.5(4) . . y
C15 Pt2 Ag1 116.7(3) . . y
C15 Pt2 Ag2 78.0(3) . . y
C15 Pt2 S1 177.8(3) . . y
C15 Pt2 S2 99.1(3) . . y
C15 Pt2 C10 84.9(4) . . y
Pt2 Pt3 Pt1 63.501(11) . . y
S1 Pt3 Pt1 49.42(6) . . y
S1 Pt3 Pt2 49.05(5) . . y
S2 Pt3 Pt1 49.99(6) . . y
S2 Pt3 Pt2 49.44(6) . . y
S2 Pt3 S1 80.33(7) . . y
C19 Pt3 Pt1 129.2(3) . . y
C19 Pt3 Pt2 128.9(3) . . y
C19 Pt3 S1 98.0(3) . . y
C19 Pt3 S2 178.2(3) . . y
C26 Pt3 Pt1 127.2(4) . . y
C26 Pt3 Pt2 129.6(4) . . y
C26 Pt3 S1 176.4(3) . . y
C26 Pt3 S2 96.4(3) . . y
C26 Pt3 C19 85.3(4) . . y
Pt2 Ag1 Pt1 68.981(18) . . y
Ag2 Ag1 Pt1 59.18(2) . . y
Ag2 Ag1 Pt2 58.99(2) . . y
S1 Ag1 Pt1 49.87(5) . . y
S1 Ag1 Pt2 49.72(5) . . y
S1 Ag1 Ag2 89.89(5) . . y
O1 Ag1 Pt1 119.17(19) . . y
O1 Ag1 Pt2 125.01(19) . . y
O1 Ag1 Ag2 78.81(17) . . y
O1 Ag1 S1 167.89(18) . . y
O3 Ag1 Pt1 131.2(3) . . y
O3 Ag1 Pt2 115.1(3) . . y
O3 Ag1 Ag2 167.4(4) . . y
O3 Ag1 S1 93.6(2) . . y
O3 Ag1 O1 98.3(3) . . y
Pt2 Ag2 Pt1 69.048(18) . . y
Ag1 Ag2 Pt1 59.03(2) . . y
Ag1 Ag2 Pt2 59.31(2) . . y
S2 Ag2 Pt1 51.25(5) . . y
S2 Ag2 Pt2 51.10(5) . . y
S2 Ag2 Ag1 91.98(5) . . y
O2 Ag2 Pt1 117.6(3) . . y
O2 Ag2 Pt2 139.1(3) . . y
O2 Ag2 Ag1 88.4(3) . . y
O2 Ag2 S2 165.1(3) . . y
O2B Ag2 Pt1 138.7(8) . . y
O2B Ag2 Pt2 114.2(9) . . y
O2B Ag2 Ag1 86.3(8) . . y
O2B Ag2 S2 162.3(9) . . y
O2B Ag2 O2 32.6(9) . . y
O5 Ag2 Pt1 136.3(3) 4_576 . y
O5 Ag2 Pt2 115.7(3) 4_576 . y
O5 Ag2 Ag1 163.4(3) 4_576 . y
O5 Ag2 S2 95.8(3) 4_576 . y
O5 Ag2 O2 87.8(4) 4_576 . y
O5 Ag2 O2B 81.8(8) 4_576 . y
H5 Ag2 Pt1 134(2) 4_576 . y
H5 Ag2 Pt2 136.5(3) 4_576 . y
H5 Ag2 Ag1 159.2(18) 4_576 . y
H5 Ag2 S2 109(2) 4_576 . y
H5 Ag2 O2 71.1(15) 4_576 . y
H5 Ag2 O2B 75(2) 4_576 . y
H5 Ag2 O5 20.80(12) 4_576 4_576 y
N13 Ag2 Pt1 112.5(13) 4_576 . y
N13 Ag2 Pt2 135.1(12) 4_576 . y
N13 Ag2 Ag1 162.3(12) 4_576 . y
N13 Ag2 S2 93.2(12) 4_576 . y
N13 Ag2 O2 82.3(12) 4_576 . y
N13 Ag2 O2B 93.8(15) 4_576 . y
N13 Ag2 O5 31.6(13) 4_576 4_576 y
N13 Ag2 H5 21(3) 4_576 4_576 y
Pt2 S1 Pt1 86.95(7) . . ?
Pt3 S1 Pt1 81.62(7) . . ?
Pt3 S1 Pt2 82.32(7) . . ?
Ag1 S1 Pt1 67.96(6) . . ?
Ag1 S1 Pt2 68.27(6) . . ?
Ag1 S1 Pt3 137.99(9) . . ?
Pt2 S2 Pt1 86.01(7) . . ?
Pt3 S2 Pt1 80.98(7) . . ?
Pt3 S2 Pt2 81.82(7) . . ?
Ag2 S2 Pt1 69.63(6) . . ?
Ag2 S2 Pt2 69.65(6) . . ?
Ag2 S2 Pt3 139.80(9) . . ?
F1B P1 F1 47.2(14) . . ?
F2 P1 F1 101.3(6) . . ?
F2 P1 F1B 132.1(14) . . ?
F2B P1 F1 64.3(15) . . ?
F2B P1 F1B 106.2(19) . . ?
F2B P1 F2 38.8(14) . . ?
O1 P1 F1 110.2(5) . . ?
O1 P1 F1B 115.2(14) . . ?
O1 P1 F2 109.2(6) . . ?
O1 P1 F2B 110.4(14) . . ?
O2 P1 F1 107.1(6) . . ?
O2 P1 F1B 62.5(15) . . ?
O2 P1 F2 113.3(7) . . ?
O2 P1 F2B 133.7(14) . . ?
O2 P1 O1 114.8(5) . . ?
O2B P1 F1 137.8(12) . . ?
O2B P1 F1B 108.1(19) . . ?
O2B P1 F2 69.1(14) . . ?
O2B P1 F2B 104.5(19) . . ?
O2B P1 O1 111.8(11) . . ?
O2B P1 O2 49.4(13) . . ?
F4 P2 F3 100.9(6) . . ?
O3 P2 F3 104.2(5) . . ?
O3 P2 F4 110.4(7) . . ?
O4 P2 F3 108.1(6) . . ?
O4 P2 F4 110.1(6) . . ?
O4 P2 O3 121.0(7) . . ?
F6 P3 F5 177.6(6) . . ?
F7 P3 F5 90.2(6) . . ?
F7 P3 F6 88.4(6) . . ?
F8 P3 F5 91.6(6) . . ?
F8 P3 F6 89.7(5) . . ?
F8 P3 F7 177.4(6) . . ?
F9 P3 F5 92.4(6) . . ?
F9 P3 F6 89.6(6) . . ?
F9 P3 F7 91.2(6) . . ?
F9 P3 F8 90.7(6) . . ?
F10 P3 F5 88.2(6) . . ?
F10 P3 F6 89.8(6) . . ?
F10 P3 F7 89.4(6) . . ?
F10 P3 F8 88.8(6) . . ?
F10 P3 F9 179.2(6) . . ?
F11 P4 F11 180.0 3_566 . ?
F12 P4 F11 90.3(7) . . ?
F12 P4 F11 90.3(7) 3_566 3_566 ?
F12 P4 F11 89.7(7) 3_566 . ?
F12 P4 F11 89.7(7) . 3_566 ?
F12 P4 F12 180.0 3_566 . ?
F13 P4 F11 89.4(9) 3_566 . ?
F13 P4 F11 90.6(9) 3_566 3_566 ?
F13 P4 F11 90.6(9) . . ?
F13 P4 F11 89.4(9) . 3_566 ?
F13 P4 F12 95.5(12) 3_566 3_566 ?
F13 P4 F12 84.5(12) 3_566 . ?
F13 P4 F12 95.5(12) . . ?
F13 P4 F12 84.5(12) . 3_566 ?
F13 P4 F13 179.999999146(15) 3_566 . ?
P1 O1 Ag1 131.1(4) . . ?
P1 O2 Ag2 117.1(6) . . ?
P1 O2B Ag2 109.8(18) . . ?
P2 O3 Ag1 139.3(7) . . ?
H6b O6 H6a 104.5 . . ?
C2 N1 C1 110.8(8) . . ?
C5 N1 C1 121.7(8) . . ?
C5 N1 C2 127.3(9) . . ?
C3 N2 C1 112.3(9) . . ?
C4 N2 C1 125.9(9) . . ?
C4 N2 C3 121.8(9) . . ?
C6 N3 C5 123.1(9) . . ?
C7 N3 C5 127.2(10) . . ?
C7 N3 C6 109.7(10) . . ?
C8 N4 C6 110.1(10) . . ?
C9 N4 C6 125.4(9) . . ?
C9 N4 C8 124.5(10) . . ?
C11 N14 C10 109.9(10) . . ?
C14 N14 C10 122.7(8) . . ?
C14 N14 C11 127.3(10) . . ?
C12 N6 C10 108.3(11) . . ?
C13 N6 C10 128.6(10) . . ?
C13 N6 C12 123.0(10) . . ?
C15 N7 C14 123.2(9) . . ?
C16 N7 C14 126.4(10) . . ?
C16 N7 C15 110.4(11) . . ?
C17 N8 C15 110.3(11) . . ?
C18 N8 C15 127.9(10) . . ?
C18 N8 C17 121.7(11) . . ?
C20 N9 C19 108.1(13) . . ?
C23 N9 C19 127.3(11) . . ?
C23 N9 C20 124.6(13) . . ?
C21 N10 C19 109.5(12) . . ?
C22 N10 C19 126.0(11) . . ?
C22 N10 C21 124.5(13) . . ?
C26 N11 C25 122.4(12) . . ?
C27 N11 C25 129.5(17) . . ?
C27 N11 C26 107.8(16) . . ?
C28 N12 C26 110.0(16) . . ?
C29 N12 C26 124.7(13) . . ?
C29 N12 C28 125.3(16) . . ?
N1 C1 Pt1 121.5(7) . . ?
N2 C1 Pt1 134.6(8) . . ?
N2 C1 N1 103.9(8) . . ?
H2 C2 N1 126.7(6) . . ?
C3 C2 N1 106.7(9) . . ?
C3 C2 H2 126.7(6) . . ?
C2 C3 N2 106.3(9) . . ?
H3 C3 N2 126.9(6) . . ?
H3 C3 C2 126.9(6) . . ?
H4a C4 N2 109.5 . . ?
H4b C4 N2 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 N2 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
N3 C5 N1 110.4(8) . . ?
H5a C5 N1 109.6(5) . . ?
H5a C5 N3 109.6(6) . . ?
H5b C5 N1 109.6(5) . . ?
H5b C5 N3 109.6(5) . . ?
H5b C5 H5a 108.1 . . ?
N3 C6 Pt1 119.2(7) . . ?
N4 C6 Pt1 134.2(8) . . ?
N4 C6 N3 106.5(9) . . ?
H7 C7 N3 126.8(7) . . ?
C8 C7 N3 106.4(11) . . ?
C8 C7 H7 126.8(7) . . ?
C7 C8 N4 107.3(10) . . ?
H8 C8 N4 126.4(7) . . ?
H8 C8 C7 126.4(7) . . ?
H9a C9 N4 109.5 . . ?
H9b C9 N4 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 N4 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
N14 C10 Pt2 120.1(7) . . ?
N6 C10 Pt2 133.7(8) . . ?
N6 C10 N14 106.2(9) . . ?
H11 C11 N14 128.0(8) . . ?
C12 C11 N14 103.9(12) . . ?
C12 C11 H11 128.0(8) . . ?
C11 C12 N6 111.6(13) . . ?
H12 C12 N6 124.2(8) . . ?
H12 C12 C11 124.2(8) . . ?
H13a C13 N6 109.5 . . ?
H13b C13 N6 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 N6 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
N7 C14 N14 108.7(8) . . ?
H14a C14 N14 109.9(5) . . ?
H14a C14 N7 109.9(5) . . ?
H14b C14 N14 109.9(6) . . ?
H14b C14 N7 109.9(6) . . ?
H14b C14 H14a 108.3 . . ?
N7 C15 Pt2 122.2(9) . . ?
N8 C15 Pt2 132.8(9) . . ?
N8 C15 N7 105.0(9) . . ?
H16 C16 N7 126.7(8) . . ?
C17 C16 N7 106.6(11) . . ?
C17 C16 H16 126.7(8) . . ?
C16 C17 N8 107.7(12) . . ?
H17 C17 N8 126.2(8) . . ?
H17 C17 C16 126.2(8) . . ?
H18a C18 N8 109.5 . . ?
H18b C18 N8 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 N8 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
N9 C19 Pt3 125.9(9) . . ?
N10 C19 Pt3 127.1(9) . . ?
N10 C19 N9 106.9(10) . . ?
H20 C20 N9 125.4(9) . . ?
C21 C20 N9 109.1(13) . . ?
C21 C20 H20 125.4(9) . . ?
C20 C21 N10 106.4(13) . . ?
H22a C22 N10 109.5 . . ?
H22b C22 N10 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 N10 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 N9 108.8(8) . . ?
H23b C23 N9 108.8(7) . . ?
H23b C23 H23a 107.7 . . ?
C24 C23 N9 113.8(14) . . ?
C24 C23 H23a 108.8(9) . . ?
C24 C23 H23b 108.8(11) . . ?
H24a C24 C23 107.4(10) . . ?
H24b C24 C23 107.4(11) . . ?
H24b C24 H24a 106.9 . . ?
C25 C24 C23 119.8(15) . . ?
C25 C24 H24a 107.4(11) . . ?
C25 C24 H24b 107.4(11) . . ?
C24 C25 N11 113.7(16) . . ?
H25a C25 N11 108.8(10) . . ?
H25a C25 C24 108.8(10) . . ?
H25b C25 N11 108.8(9) . . ?
H25b C25 C24 108.8(10) . . ?
H25b C25 H25a 107.683868094(15) . . ?
N11 C26 Pt3 124.8(10) . . ?
N12 C26 Pt3 128.6(11) . . ?
N12 C26 N11 106.3(12) . . ?
H27 C27 N11 124.4(12) . . ?
C28 C27 N11 111.1(17) . . ?
C28 C27 H27 124.4(9) . . ?
C27 C28 N12 104.7(15) . . ?
H28 C28 N12 127.7(11) . . ?
H28 C28 C27 127.7(9) . . ?
H29a C29 N12 109.5 . . ?
H29b C29 N12 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 N12 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H5 O5 Ag2 70.4 . 4_575 ?
C30 O5 Ag2 121.5 . 4_575 ?
C30 O5 H5 109.5 . . ?
O5 H5 Ag2 89(13) . 4_575 ?
H30a C30 O5 109.5 . . ?
H30b C30 O5 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 O5 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
C1a N13 Ag2 135(6) . 4_575 ?
C1b C1a N13 162(5) . . ?
H1ba C1b C1a 109.5 . . ?
H1bb C1b C1a 109.5 . . ?
H1bb C1b H1ba 109.5 . . ?
H1bc C1b C1a 109.5 . . ?
H1bc C1b H1ba 109.5 . . ?
H1bc C1b H1bb 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 C1 N1 C2 -176.1(8) . . . . ?
Pt1 C1 N1 C5 -1.6(10) . . . . ?
Pt1 C1 N2 C3 177.7(10) . . . . ?
Pt1 C1 N2 C4 -1.4(13) . . . . ?
Pt1 C6 N3 C5 0.0(9) . . . . ?
Pt1 C6 N3 C7 177.9(8) . . . . ?
Pt1 C6 N4 C8 -176.9(11) . . . . ?
Pt1 C6 N4 C9 -0.0(13) . . . . ?
Pt2 C10 N14 C11 179.7(9) . . . . ?
Pt2 C10 N14 C14 2.9(9) . . . . ?
Pt2 C10 N6 C12 -179.1(12) . . . . ?
Pt2 C10 N6 C13 -2.1(13) . . . . ?
Pt2 C15 N7 C14 -0.7(11) . . . . ?
Pt2 C15 N7 C16 -177.6(10) . . . . ?
Pt2 C15 N8 C17 178.0(12) . . . . ?
Pt2 C15 N8 C18 2.3(14) . . . . ?
Pt3 C19 N9 C20 -176.5(10) . . . . ?
Pt3 C19 N9 C23 4.7(13) . . . . ?
Pt3 C19 N10 C21 177.4(11) . . . . ?
Pt3 C19 N10 C22 -0.2(14) . . . . ?
Pt3 C26 N11 C25 0.1(13) . . . . ?
Pt3 C26 N11 C27 175.2(12) . . . . ?
Pt3 C26 N12 C28 -174.9(12) . . . . ?
Pt3 C26 N12 C29 4.1(16) . . . . ?
Ag1 O1 P1 F1 -147.3(7) . . . . ?
Ag1 O1 P1 F1B -96.2(17) . . . . ?
Ag1 O1 P1 F2 102.2(8) . . . . ?
Ag1 O1 P1 F2B 143.6(17) . . . . ?
Ag1 O1 P1 O2 -26.3(9) . . . . ?
Ag1 O1 P1 O2B 27.7(16) . . . . ?
Ag1 O3 P2 F3 133.9(11) . . . . ?
Ag1 O3 P2 F4 -118.5(13) . . . . ?
Ag1 O3 P2 O4 12.2(16) . . . . ?
Ag2 O2 P1 F1 159.5(7) . . . . ?
Ag2 O2 P1 F1B 143.5(17) . . . . ?
Ag2 O2 P1 F2 -89.7(8) . . . . ?
Ag2 O2 P1 F2B -130(2) . . . . ?
Ag2 O2 P1 O1 36.8(9) . . . . ?
Ag2 O2 P1 O2B -61.4(15) . . . . ?
Ag2 O2B P1 F1 122.4(13) . . . . ?
Ag2 O2B P1 F1B 77(2) . . . . ?
Ag2 O2B P1 F2 -153.8(18) . . . . ?
Ag2 O2B P1 F2B -170.1(17) . . . . ?
Ag2 O2B P1 O1 -50.7(18) . . . . ?
Ag2 O2B P1 O2 54.0(13) . . . . ?
Ag2 N13 C1a C1b -101(13) 4_575 . . . ?
N1 C1 N2 C3 0.2(10) . . . . ?
N1 C1 N2 C4 -178.9(7) . . . . ?
N1 C2 C3 N2 3.1(9) . . . . ?
N1 C5 N3 C6 52.6(10) . . . . ?
N1 C5 N3 C7 -124.8(10) . . . . ?
N3 C6 N4 C8 0.2(10) . . . . ?
N3 C6 N4 C9 177.1(9) . . . . ?
N3 C7 C8 N4 0.8(11) . . . . ?
N14 C10 N6 C12 2.1(10) . . . . ?
N14 C10 N6 C13 179.1(9) . . . . ?
N14 C11 C12 N6 1.3(11) . . . . ?
N14 C14 N7 C15 -51.2(11) . . . . ?
N14 C14 N7 C16 125.1(10) . . . . ?
N7 C15 N8 C17 -2.4(11) . . . . ?
N7 C15 N8 C18 -178.1(9) . . . . ?
N7 C16 C17 N8 0.6(12) . . . . ?
N9 C19 N10 C21 0.6(11) . . . . ?
N9 C19 N10 C22 -177.0(11) . . . . ?
N9 C20 C21 N10 1.6(12) . . . . ?
N9 C23 C24 C25 77.5(15) . . . . ?
N11 C26 N12 C28 -0.8(12) . . . . ?
N11 C26 N12 C29 178.3(14) . . . . ?
N11 C27 C28 N12 -0.0(14) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 252 electrons were 
found in a volume of 1141Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C2H3N] per Formula Unit which account for 264 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.459 -0.498 1140.6 252.2 '12 MeCN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
N13 C1a 1 1.1400 0.0200 -0.0014
N13 C1b 1 2.5900 0.0400 0.0178
C1a N13 1 1.1370 0.0100 -0.0044
C1a C1b 1 1.4560 0.0100 -0.0079
C1b N13 1 2.5930 0.0200 0.0208

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
N13 C1a 0.004000 -0.000082 0.000217 -0.000216
N13 C1b 0.004000 -0.000054 0.000243 -0.000169
C1a C1b 0.004000 -0.000002 0.000023 -0.000027

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O5 0.0050
C30 0.0050
N13 0.0100
C1a 0.0050
C1b 0.0050

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
N13 C1a 0.0020
C1a C1b 0.0010

