# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jtk64

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Platinum-triphos-SC7F7 Triflate'
_chemical_name_common            '[Pt(p-SC6F4CF3)(triphos)][OTf]'
_chemical_formula_moiety         "C41 H33 F7 P3 Pt1 S1, C1 F3 O3 S1'"
_chemical_formula_sum            'C42 H33 F10 O3 P3 Pt1 S2'
_chemical_compound_source        'synthesis as described'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1127.80

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1223(4)
_cell_length_b                   13.6579(6)
_cell_length_c                   16.7386(7)
_cell_angle_alpha                67.229(3)
_cell_angle_beta                 81.640(2)
_cell_angle_gamma                71.075(2)
_cell_volume                     2217.22(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    38201
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.485
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4511
_exptl_absorpt_correction_T_max  0.6457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              Rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11281
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6966
_reflns_number_gt                5962
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6966
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2972
_refine_ls_wR_factor_gt          0.2318
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_restrained_S_all      1.335
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.61883(4) 0.62707(4) 0.68780(3) 0.0364(3) Uani 1 1 d . . .
S1 S 1.4890(4) 0.7505(4) 0.5690(2) 0.0503(9) Uani 1 1 d . . .
S2 S 0.8230(5) 0.6865(5) 1.0676(3) 0.0694(12) Uani 1 1 d . . .
P1 P 1.5270(4) 0.6938(3) 0.7977(2) 0.0413(8) Uani 1 1 d . . .
P2 P 1.7573(4) 0.4997(3) 0.7891(2) 0.0423(8) Uani 1 1 d . . .
P3 P 1.7644(3) 0.5560(3) 0.5975(2) 0.0432(9) Uani 1 1 d . . .
F1 F 1.2962(11) 0.9691(8) 0.5435(9) 0.086(4) Uani 1 1 d . . .
F2 F 1.0517(12) 1.0118(10) 0.5799(11) 0.109(5) Uani 1 1 d . . .
F3 F 1.0972(11) 0.6265(9) 0.7026(9) 0.084(4) Uani 1 1 d . . .
F4 F 1.3403(10) 0.5845(8) 0.6654(8) 0.072(3) Uani 1 1 d . . .
F5 F 0.8618(15) 0.845(3) 0.6069(18) 0.218(16) Uani 1 1 d . . .
F6 F 0.872(2) 0.933(3) 0.671(4) 0.33(3) Uani 1 1 d . . .
F7 F 0.8942(16) 0.769(3) 0.7279(15) 0.231(17) Uani 1 1 d . . .
F8 F 0.846(3) 0.8768(15) 0.9628(14) 0.163(10) Uani 1 1 d . . .
F9 F 0.865(4) 0.840(2) 1.102(2) 0.205(12) Uani 1 1 d . . .
F10 F 0.680(2) 0.8864(18) 1.0408(19) 0.171(10) Uani 1 1 d . . .
O1 O 0.768(2) 0.6802(17) 0.9996(13) 0.130(8) Uani 1 1 d . . .
O2 O 0.9584(15) 0.6391(15) 1.0693(12) 0.107(6) Uani 1 1 d . . .
O3 O 0.7654(19) 0.6528(18) 1.1509(11) 0.110(6) Uani 1 1 d . . .
C1 C 1.3291(16) 0.7755(14) 0.6037(10) 0.050(4) Uani 1 1 d . . .
C2 C 1.2484(14) 0.8815(12) 0.5844(10) 0.048(3) Uani 1 1 d . . .
C3 C 1.1179(17) 0.9042(15) 0.6017(13) 0.064(5) Uani 1 1 d . . .
C4 C 1.0608(14) 0.8235(16) 0.6442(12) 0.057(4) Uani 1 1 d . . .
C5 C 1.1444(16) 0.7127(14) 0.6662(12) 0.059(4) Uani 1 1 d . . .
C6 C 1.2705(14) 0.6928(13) 0.6457(11) 0.054(4) Uani 1 1 d . . .
C7 C 0.922(2) 0.846(2) 0.6653(16) 0.078(6) Uani 1 1 d . . .
C8 C 1.3606(17) 0.7057(14) 0.8289(10) 0.055(4) Uani 1 1 d . . .
C9 C 1.2735(16) 0.8033(18) 0.8215(11) 0.061(4) Uani 1 1 d . . .
H9A H 1.2982 0.8678 0.7993 0.073 Uiso 1 1 calc R . .
C10 C 1.1467(18) 0.810(2) 0.8465(16) 0.090(7) Uani 1 1 d . . .
H10A H 1.0877 0.8788 0.8402 0.108 Uiso 1 1 calc R . .
C11 C 1.109(2) 0.714(3) 0.8806(14) 0.091(8) Uani 1 1 d . . .
H11A H 1.0252 0.7182 0.8986 0.110 Uiso 1 1 calc R . .
C12 C 1.193(2) 0.617(2) 0.8874(13) 0.078(6) Uani 1 1 d . . .
H12A H 1.1665 0.5540 0.9085 0.094 Uiso 1 1 calc R . .
C13 C 1.323(2) 0.6077(18) 0.8634(11) 0.069(5) Uani 1 1 d . . .
H13A H 1.3811 0.5387 0.8702 0.082 Uiso 1 1 calc R . .
C14 C 1.5468(16) 0.8269(12) 0.7770(10) 0.048(4) Uani 1 1 d . . .
C15 C 1.5368(16) 0.9069(13) 0.6911(10) 0.055(4) Uani 1 1 d . . .
H15A H 1.5308 0.8871 0.6449 0.067 Uiso 1 1 calc R . .
C16 C 1.5361(19) 1.0142(15) 0.6760(14) 0.074(5) Uani 1 1 d . . .
H16A H 1.5290 1.0662 0.6198 0.089 Uiso 1 1 calc R . .
C17 C 1.546(2) 1.0440(15) 0.7438(15) 0.075(6) Uani 1 1 d . . .
H17A H 1.5488 1.1152 0.7334 0.090 Uiso 1 1 calc R . .
C18 C 1.551(3) 0.9710(17) 0.8234(16) 0.088(7) Uani 1 1 d . . .
H18A H 1.5558 0.9929 0.8687 0.106 Uiso 1 1 calc R . .
C19 C 1.550(2) 0.8623(17) 0.8429(12) 0.067(5) Uani 1 1 d . . .
H19A H 1.5508 0.8141 0.9003 0.080 Uiso 1 1 calc R . .
C20 C 1.6179(16) 0.5985(12) 0.8973(10) 0.050(4) Uani 1 1 d . . .
H20A H 1.6093 0.6372 0.9367 0.060 Uiso 1 1 calc R . .
H20B H 1.5843 0.5358 0.9265 0.060 Uiso 1 1 calc R . .
C21 C 1.7577(16) 0.5571(13) 0.8734(10) 0.054(4) Uani 1 1 d . . .
H21A H 1.8047 0.5000 0.9235 0.065 Uiso 1 1 calc R . .
H21B H 1.7956 0.6176 0.8507 0.065 Uiso 1 1 calc R . .
C22 C 1.7105(14) 0.3727(11) 0.8456(9) 0.045(3) Uani 1 1 d . . .
C23 C 1.6024(16) 0.3619(14) 0.8267(13) 0.061(4) Uani 1 1 d . . .
H23A H 1.5519 0.4208 0.7832 0.073 Uiso 1 1 calc R . .
C24 C 1.563(2) 0.2687(19) 0.8685(16) 0.087(7) Uani 1 1 d . . .
H24A H 1.4876 0.2651 0.8542 0.104 Uiso 1 1 calc R . .
C25 C 1.637(3) 0.182(2) 0.9312(15) 0.086(7) Uani 1 1 d . . .
H25A H 1.6113 0.1187 0.9621 0.104 Uiso 1 1 calc R . .
C26 C 1.753(3) 0.1877(18) 0.9490(16) 0.100(8) Uani 1 1 d . . .
H26A H 1.8068 0.1267 0.9889 0.120 Uiso 1 1 calc R . .
C27 C 1.7866(18) 0.2849(16) 0.9070(13) 0.068(5) Uani 1 1 d . . .
H27A H 1.8617 0.2900 0.9210 0.082 Uiso 1 1 calc R . .
C28 C 1.9192(17) 0.4621(16) 0.7404(10) 0.057(4) Uani 1 1 d . . .
H28A H 1.9787 0.4791 0.7664 0.068 Uiso 1 1 calc R . .
H28B H 1.9480 0.3832 0.7508 0.068 Uiso 1 1 calc R . .
C29 C 1.9123(13) 0.5302(13) 0.6414(9) 0.046(3) Uani 1 1 d . . .
H29A H 1.9797 0.4901 0.6119 0.055 Uiso 1 1 calc R . .
H29B H 1.9268 0.6006 0.6305 0.055 Uiso 1 1 calc R . .
C30 C 1.7702(14) 0.6476(14) 0.4842(9) 0.050(4) Uani 1 1 d . . .
C31 C 1.7808(19) 0.7490(15) 0.4644(11) 0.067(5) Uani 1 1 d . . .
H31A H 1.7855 0.7733 0.5084 0.081 Uiso 1 1 calc R . .
C32 C 1.785(2) 0.8193(19) 0.3771(13) 0.087(7) Uani 1 1 d . . .
H32A H 1.7935 0.8895 0.3636 0.104 Uiso 1 1 calc R . .
C33 C 1.777(2) 0.785(2) 0.3132(14) 0.097(9) Uani 1 1 d . . .
H33A H 1.7825 0.8319 0.2559 0.116 Uiso 1 1 calc R . .
C34 C 1.760(2) 0.683(2) 0.3311(12) 0.092(8) Uani 1 1 d . . .
H34A H 1.7472 0.6622 0.2868 0.111 Uiso 1 1 calc R . .
C35 C 1.7618(18) 0.6094(17) 0.4193(10) 0.067(5) Uani 1 1 d . . .
H35A H 1.7577 0.5377 0.4335 0.080 Uiso 1 1 calc R . .
C36 C 1.7561(15) 0.4259(13) 0.5990(11) 0.049(4) Uani 1 1 d . . .
C37 C 1.6344(16) 0.4155(15) 0.5958(12) 0.057(4) Uani 1 1 d . . .
H37A H 1.5624 0.4738 0.5961 0.068 Uiso 1 1 calc R . .
C38 C 1.620(2) 0.319(2) 0.5922(14) 0.075(6) Uani 1 1 d . . .
H38A H 1.5402 0.3122 0.5909 0.090 Uiso 1 1 calc R . .
C39 C 1.724(3) 0.2381(19) 0.5907(15) 0.086(7) Uani 1 1 d . . .
H39A H 1.7150 0.1753 0.5857 0.103 Uiso 1 1 calc R . .
C40 C 1.850(2) 0.2417(19) 0.5964(19) 0.093(8) Uani 1 1 d . . .
H40A H 1.9206 0.1804 0.6015 0.111 Uiso 1 1 calc R . .
C41 C 1.8602(17) 0.3426(15) 0.5937(14) 0.068(5) Uani 1 1 d . . .
H41A H 1.9403 0.3525 0.5882 0.082 Uiso 1 1 calc R . .
C42 C 0.808(3) 0.844(4) 1.0400(17) 0.16(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.239(4) . ?
Pt1 P3 2.291(3) . ?
Pt1 P1 2.325(3) . ?
Pt1 S1 2.355(4) . ?
S1 C1 1.753(16) . ?
S2 O1 1.412(17) . ?
S2 O3 1.414(16) . ?
S2 O2 1.433(16) . ?
S2 C42 1.98(5) . ?
P1 C14 1.795(16) . ?
P1 C8 1.821(17) . ?
P1 C20 1.859(16) . ?
P2 C22 1.829(14) . ?
P2 C28 1.862(18) . ?
P2 C21 1.862(17) . ?
P3 C29 1.774(15) . ?
P3 C36 1.800(16) . ?
P3 C30 1.830(15) . ?
F1 C2 1.363(18) . ?
F2 C3 1.34(2) . ?
F3 C5 1.337(18) . ?
F4 C6 1.361(19) . ?
F5 C7 1.27(3) . ?
F6 C7 1.17(3) . ?
F7 C7 1.25(3) . ?
F8 C42 1.25(3) . ?
F9 C42 1.26(5) . ?
F10 C42 1.35(3) . ?
C1 C2 1.37(2) . ?
C1 C6 1.39(2) . ?
C2 C3 1.39(2) . ?
C3 C4 1.36(3) . ?
C4 C5 1.43(2) . ?
C4 C7 1.49(2) . ?
C5 C6 1.36(2) . ?
C8 C9 1.34(2) . ?
C8 C13 1.41(2) . ?
C9 C10 1.39(3) . ?
C10 C11 1.39(4) . ?
C11 C12 1.32(4) . ?
C12 C13 1.41(3) . ?
C14 C19 1.37(2) . ?
C14 C15 1.42(2) . ?
C15 C16 1.38(2) . ?
C16 C17 1.37(3) . ?
C17 C18 1.31(3) . ?
C18 C19 1.40(3) . ?
C20 C21 1.52(2) . ?
C22 C23 1.35(2) . ?
C22 C27 1.36(2) . ?
C23 C24 1.37(3) . ?
C24 C25 1.36(3) . ?
C25 C26 1.39(3) . ?
C26 C27 1.39(3) . ?
C28 C29 1.55(2) . ?
C30 C31 1.34(3) . ?
C30 C35 1.40(2) . ?
C31 C32 1.41(2) . ?
C32 C33 1.34(4) . ?
C33 C34 1.39(4) . ?
C34 C35 1.43(3) . ?
C36 C41 1.36(2) . ?
C36 C37 1.42(2) . ?
C37 C38 1.40(3) . ?
C38 C39 1.32(3) . ?
C39 C40 1.43(3) . ?
C40 C41 1.40(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P3 82.59(14) . . ?
P2 Pt1 P1 84.36(14) . . ?
P3 Pt1 P1 162.64(15) . . ?
P2 Pt1 S1 172.72(13) . . ?
P3 Pt1 S1 90.20(13) . . ?
P1 Pt1 S1 102.91(13) . . ?
C1 S1 Pt1 109.3(6) . . ?
O1 S2 O3 117.0(14) . . ?
O1 S2 O2 112.7(14) . . ?
O3 S2 O2 112.3(12) . . ?
O1 S2 C42 107.7(14) . . ?
O3 S2 C42 104.5(11) . . ?
O2 S2 C42 100.8(13) . . ?
C14 P1 C8 106.3(7) . . ?
C14 P1 C20 105.1(7) . . ?
C8 P1 C20 105.6(7) . . ?
C14 P1 Pt1 111.7(5) . . ?
C8 P1 Pt1 120.1(6) . . ?
C20 P1 Pt1 107.0(5) . . ?
C22 P2 C28 108.4(8) . . ?
C22 P2 C21 105.9(7) . . ?
C28 P2 C21 111.1(8) . . ?
C22 P2 Pt1 112.3(5) . . ?
C28 P2 Pt1 110.9(5) . . ?
C21 P2 Pt1 108.3(5) . . ?
C29 P3 C36 107.5(8) . . ?
C29 P3 C30 106.1(7) . . ?
C36 P3 C30 107.8(8) . . ?
C29 P3 Pt1 103.3(5) . . ?
C36 P3 Pt1 114.2(5) . . ?
C30 P3 Pt1 117.2(5) . . ?
C2 C1 C6 114.2(14) . . ?
C2 C1 S1 121.5(12) . . ?
C6 C1 S1 124.1(13) . . ?
F1 C2 C1 119.0(13) . . ?
F1 C2 C3 117.9(14) . . ?
C1 C2 C3 123.0(15) . . ?
F2 C3 C4 120.9(16) . . ?
F2 C3 C2 116.0(17) . . ?
C4 C3 C2 122.9(15) . . ?
C3 C4 C5 114.6(14) . . ?
C3 C4 C7 123.6(18) . . ?
C5 C4 C7 121.8(17) . . ?
F3 C5 C6 118.7(15) . . ?
F3 C5 C4 119.8(15) . . ?
C6 C5 C4 121.4(15) . . ?
C5 C6 F4 116.6(15) . . ?
C5 C6 C1 124.0(15) . . ?
F4 C6 C1 119.4(14) . . ?
F6 C7 F7 112(3) . . ?
F6 C7 F5 105(3) . . ?
F7 C7 F5 99(3) . . ?
F6 C7 C4 115(2) . . ?
F7 C7 C4 114(2) . . ?
F5 C7 C4 111.3(19) . . ?
C9 C8 C13 119.0(17) . . ?
C9 C8 P1 122.5(14) . . ?
C13 C8 P1 118.4(14) . . ?
C8 C9 C10 122(2) . . ?
C11 C10 C9 120(2) . . ?
C12 C11 C10 120(2) . . ?
C11 C12 C13 122(2) . . ?
C12 C13 C8 118(2) . . ?
C19 C14 C15 117.2(16) . . ?
C19 C14 P1 121.9(13) . . ?
C15 C14 P1 119.9(13) . . ?
C16 C15 C14 120.2(17) . . ?
C17 C16 C15 120.3(18) . . ?
C18 C17 C16 119.4(18) . . ?
C17 C18 C19 123(2) . . ?
C14 C19 C18 119.7(18) . . ?
C21 C20 P1 109.7(10) . . ?
C20 C21 P2 104.6(11) . . ?
C23 C22 C27 118.2(14) . . ?
C23 C22 P2 121.7(12) . . ?
C27 C22 P2 120.1(12) . . ?
C22 C23 C24 123.3(19) . . ?
C25 C24 C23 119(2) . . ?
C24 C25 C26 119(2) . . ?
C27 C26 C25 119.9(19) . . ?
C22 C27 C26 120.3(17) . . ?
C29 C28 P2 108.2(11) . . ?
C28 C29 P3 113.1(11) . . ?
C31 C30 C35 121.1(16) . . ?
C31 C30 P3 120.3(12) . . ?
C35 C30 P3 118.6(14) . . ?
C30 C31 C32 120(2) . . ?
C33 C32 C31 120(2) . . ?
C32 C33 C34 121(2) . . ?
C33 C34 C35 118(2) . . ?
C30 C35 C34 119(2) . . ?
C41 C36 C37 118.6(15) . . ?
C41 C36 P3 123.2(13) . . ?
C37 C36 P3 117.9(12) . . ?
C38 C37 C36 121.3(17) . . ?
C39 C38 C37 118.1(19) . . ?
C38 C39 C40 123.5(18) . . ?
C41 C40 C39 116.4(17) . . ?
C36 C41 C40 121.4(18) . . ?
F8 C42 F9 123(4) . . ?
F8 C42 F10 108(3) . . ?
F9 C42 F10 116(3) . . ?
F8 C42 S2 104(3) . . ?
F9 C42 S2 103(2) . . ?
F10 C42 S2 100(3) . . ?

_diffrn_measured_fraction_theta_max 0.892
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.892
_refine_diff_density_max         4.235
_refine_diff_density_min         -3.507
_refine_diff_density_rms         0.368

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
_database_code_depnum_ccdc_archive 'CCDC 1025112'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jtk65

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'Platinum-triphos-SC6H5 Triflate' 
;
_chemical_name_common            '[Pt(SC6H5)(triphos)][OTf]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H38 P3 Pt1 S1, C1 F3 O3 S1'
_chemical_formula_sum            'C41 H38 F3 O3 P3 Pt S2'
_chemical_compound_source        'synthesis as described'
_chemical_formula_weight         987.83

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14

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

_cell_length_a                   10.2751(3)
_cell_length_b                   19.9018(7)
_cell_length_c                   19.3686(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7440(10)
_cell_angle_gamma                90.00
_cell_volume                     3952.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    26092
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    3.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3438
_exptl_absorpt_correction_T_max  0.5030
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13735
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1104
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6381
_reflns_number_gt                4248
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1309P)²+1.6521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6381
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.2267
_refine_ls_wR_factor_gt          0.1774
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.21656(5) 0.09204(2) 0.24069(2) 0.0440(2) Uani 1 1 d . . .
S1 S 0.1386(6) 0.0771(3) 0.3510(3) 0.116(2) Uani 1 1 d . . .
S2 S 0.6488(5) 0.1157(2) 0.9433(2) 0.0767(12) Uani 1 1 d . . .
P1 P 0.4233(3) 0.07557(17) 0.28995(17) 0.0471(8) Uani 1 1 d . . .
P2 P 0.3207(3) 0.11926(17) 0.14672(16) 0.0448(8) Uani 1 1 d . . .
P3 P 0.0304(3) 0.09873(15) 0.16550(18) 0.0483(8) Uani 1 1 d . . .
F1 F 0.4833(16) 0.1850(11) 0.8733(12) 0.243(12) Uani 1 1 d . . .
F2 F 0.604(2) 0.2427(7) 0.9388(9) 0.214(11) Uani 1 1 d . . .
F3 F 0.6688(15) 0.2055(6) 0.8477(6) 0.142(5) Uani 1 1 d . . .
O1 O 0.560(2) 0.1076(7) 0.9918(8) 0.141(7) Uani 1 1 d . . .
O2 O 0.6454(16) 0.0670(6) 0.8915(7) 0.115(5) Uani 1 1 d . . .
O3 O 0.7832(16) 0.1314(8) 0.9678(8) 0.146(6) Uani 1 1 d . . .
C1 C -0.0023(12) 0.0383(6) 0.3653(8) 0.095(5) Uiso 1 1 d G . .
C2 C -0.0452(17) 0.0450(7) 0.4315(8) 0.139(8) Uiso 1 1 d G . .
H2A H -0.0020 0.0738 0.4631 0.167 Uiso 1 1 calc R . .
C3 C -0.1527(19) 0.0086(9) 0.4505(8) 0.204(13) Uiso 1 1 d G . .
H3A H -0.1814 0.0131 0.4948 0.245 Uiso 1 1 calc R . .
C4 C -0.2172(14) -0.0345(8) 0.4032(11) 0.171(11) Uiso 1 1 d G . .
H4A H -0.2892 -0.0588 0.4159 0.205 Uiso 1 1 calc R . .
C5 C -0.1743(15) -0.0411(7) 0.3370(9) 0.154(9) Uiso 1 1 d G . .
H5A H -0.2175 -0.0699 0.3054 0.184 Uiso 1 1 calc R . .
C6 C -0.0668(15) -0.0048(7) 0.3180(6) 0.132(8) Uiso 1 1 d G . .
H6A H -0.0381 -0.0092 0.2737 0.158 Uiso 1 1 calc R . .
C7 C 0.4436(13) -0.0069(6) 0.3265(7) 0.056(3) Uani 1 1 d . . .
C8 C 0.4709(18) -0.0623(8) 0.2857(8) 0.086(5) Uani 1 1 d . . .
H8A H 0.4776 -0.0560 0.2385 0.103 Uiso 1 1 calc R . .
C9 C 0.4881(19) -0.1249(9) 0.3124(10) 0.090(5) Uani 1 1 d . . .
H9A H 0.5090 -0.1606 0.2841 0.108 Uiso 1 1 calc R . .
C10 C 0.4739(17) -0.1351(8) 0.3833(11) 0.091(6) Uani 1 1 d . . .
H10A H 0.4874 -0.1776 0.4024 0.109 Uiso 1 1 calc R . .
C11 C 0.439(2) -0.0814(8) 0.4254(9) 0.086(5) Uani 1 1 d . . .
H11A H 0.4247 -0.0878 0.4718 0.103 Uiso 1 1 calc R . .
C12 C 0.4282(15) -0.0195(7) 0.3953(7) 0.066(4) Uani 1 1 d . . .
H12A H 0.4089 0.0167 0.4233 0.079 Uiso 1 1 calc R . .
C13 C 0.4924(14) 0.1318(6) 0.3583(6) 0.054(3) Uani 1 1 d . . .
C14 C 0.4115(17) 0.1809(7) 0.3822(8) 0.075(5) Uani 1 1 d . . .
H14A H 0.3237 0.1847 0.3678 0.090 Uiso 1 1 calc R . .
C15 C 0.477(2) 0.2260(9) 0.4319(10) 0.107(7) Uani 1 1 d . . .
H15A H 0.4295 0.2601 0.4511 0.128 Uiso 1 1 calc R . .
C16 C 0.604(2) 0.2203(9) 0.4510(10) 0.101(7) Uani 1 1 d . . .
H16A H 0.6413 0.2506 0.4831 0.121 Uiso 1 1 calc R . .
C17 C 0.6813(19) 0.1716(10) 0.4253(9) 0.093(6) Uani 1 1 d . . .
H17A H 0.7697 0.1688 0.4387 0.112 Uiso 1 1 calc R . .
C18 C 0.6222(17) 0.1262(10) 0.3783(8) 0.084(5) Uani 1 1 d . . .
H18A H 0.6713 0.0918 0.3604 0.101 Uiso 1 1 calc R . .
C19 C 0.5419(12) 0.0857(6) 0.2211(7) 0.052(3) Uani 1 1 d . . .
H19A H 0.5821 0.1297 0.2254 0.063 Uiso 1 1 calc R . .
H19B H 0.6102 0.0523 0.2278 0.063 Uiso 1 1 calc R . .
C20 C 0.4770(14) 0.0783(7) 0.1499(7) 0.055(3) Uani 1 1 d . . .
H20A H 0.4659 0.0310 0.1387 0.067 Uiso 1 1 calc R . .
H20B H 0.5310 0.0983 0.1161 0.067 Uiso 1 1 calc R . .
C21 C 0.3483(13) 0.2066(7) 0.1385(7) 0.056(3) Uani 1 1 d . . .
C22 C 0.4011(13) 0.2337(7) 0.0809(7) 0.061(4) Uani 1 1 d . . .
H22A H 0.4220 0.2056 0.0449 0.073 Uiso 1 1 calc R . .
C23 C 0.4231(14) 0.3012(9) 0.0762(10) 0.079(5) Uani 1 1 d . . .
H23A H 0.4615 0.3178 0.0375 0.095 Uiso 1 1 calc R . .
C24 C 0.3899(16) 0.3456(8) 0.1272(14) 0.097(7) Uani 1 1 d . . .
H24A H 0.4037 0.3914 0.1217 0.116 Uiso 1 1 calc R . .
C25 C 0.337(2) 0.3223(9) 0.1862(13) 0.121(8) Uani 1 1 d . . .
H25A H 0.3156 0.3512 0.2215 0.145 Uiso 1 1 calc R . .
C26 C 0.3156(16) 0.2509(7) 0.1902(9) 0.073(4) Uani 1 1 d . . .
H26A H 0.2785 0.2337 0.2290 0.087 Uiso 1 1 calc R . .
C27 C 0.2169(16) 0.0945(6) 0.0718(7) 0.061(4) Uani 1 1 d . . .
H27A H 0.2524 0.1110 0.0298 0.073 Uiso 1 1 calc R . .
H27B H 0.2111 0.0459 0.0691 0.073 Uiso 1 1 calc R . .
C28 C 0.0875(13) 0.1236(7) 0.0796(6) 0.054(3) Uani 1 1 d . . .
H28A H 0.0266 0.1074 0.0429 0.065 Uiso 1 1 calc R . .
H28B H 0.0919 0.1721 0.0764 0.065 Uiso 1 1 calc R . .
C29 C -0.0514(8) 0.0192(4) 0.1480(5) 0.055(3) Uani 1 1 d G . .
C30 C 0.0216(7) -0.0395(5) 0.1547(6) 0.093(6) Uani 1 1 d G . .
H30A H 0.1102 -0.0374 0.1677 0.112 Uiso 1 1 calc R . .
C31 C -0.0379(10) -0.1014(4) 0.1419(7) 0.104(7) Uani 1 1 d G . .
H31A H 0.0109 -0.1407 0.1463 0.124 Uiso 1 1 calc R . .
C32 C -0.1704(10) -0.1046(4) 0.1224(6) 0.073(4) Uani 1 1 d G . .
H32A H -0.2102 -0.1460 0.1139 0.087 Uiso 1 1 calc R . .
C33 C -0.2434(7) -0.0458(5) 0.1158(6) 0.083(5) Uani 1 1 d G . .
H33A H -0.3321 -0.0480 0.1028 0.100 Uiso 1 1 calc R . .
C34 C -0.1839(8) 0.0160(4) 0.1286(5) 0.065(4) Uani 1 1 d G . .
H34A H -0.2328 0.0553 0.1241 0.079 Uiso 1 1 calc R . .
C35 C -0.0928(14) 0.1604(6) 0.1824(8) 0.062(4) Uani 1 1 d . . .
C36 C -0.1728(13) 0.1908(8) 0.1289(8) 0.067(4) Uani 1 1 d . . .
H36A H -0.1636 0.1784 0.0832 0.081 Uiso 1 1 calc R . .
C37 C -0.2631(15) 0.2380(7) 0.1432(11) 0.079(5) Uani 1 1 d . . .
H37A H -0.3123 0.2581 0.1069 0.095 Uiso 1 1 calc R . .
C38 C -0.2830(16) 0.2562(8) 0.2089(12) 0.083(5) Uani 1 1 d . . .
H38A H -0.3493 0.2860 0.2183 0.099 Uiso 1 1 calc R . .
C39 C -0.2018(15) 0.2294(7) 0.2622(9) 0.075(5) Uani 1 1 d . . .
H39A H -0.2105 0.2444 0.3071 0.090 Uiso 1 1 calc R . .
C40 C -0.1092(14) 0.1816(6) 0.2511(8) 0.060(4) Uani 1 1 d . . .
H40A H -0.0582 0.1635 0.2880 0.072 Uiso 1 1 calc R . .
C41 C 0.608(2) 0.1904(12) 0.9012(12) 0.104(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.237(3) . ?
Pt1 P1 2.294(3) . ?
Pt1 P3 2.331(4) . ?
Pt1 S1 2.348(5) . ?
S1 C1 1.680(13) . ?
S2 O1 1.362(14) . ?
S2 O2 1.393(12) . ?
S2 O3 1.465(15) . ?
S2 C41 1.73(2) . ?
P1 C7 1.793(13) . ?
P1 C13 1.840(13) . ?
P1 C19 1.875(13) . ?
P2 C21 1.770(14) . ?
P2 C20 1.799(14) . ?
P2 C27 1.812(14) . ?
P3 C35 1.808(14) . ?
P3 C29 1.814(7) . ?
P3 C28 1.867(12) . ?
F1 C41 1.37(3) . ?
F2 C41 1.27(3) . ?
F3 C41 1.28(2) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.376(18) . ?
C7 C8 1.395(19) . ?
C8 C9 1.36(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.41(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.40(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.365(19) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.37(2) . ?
C13 C14 1.382(19) . ?
C14 C15 1.45(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.34(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.37(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.39(2) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.500(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.381(18) . ?
C21 C26 1.393(19) . ?
C22 C23 1.37(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.38(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.38(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.44(2) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.47(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.417(19) . ?
C35 C40 1.417(18) . ?
C36 C37 1.36(2) . ?
C36 H36A 0.9300 . ?
C37 C38 1.35(2) . ?
C37 H37A 0.9300 . ?
C38 C39 1.39(2) . ?
C38 H38A 0.9300 . ?
C39 C40 1.371(19) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?

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
P2 Pt1 P1 83.91(12) . . ?
P2 Pt1 P3 83.93(12) . . ?
P1 Pt1 P3 165.35(13) . . ?
P2 Pt1 S1 168.6(2) . . ?
P1 Pt1 S1 88.01(19) . . ?
P3 Pt1 S1 105.11(19) . . ?
C1 S1 Pt1 123.8(7) . . ?
O1 S2 O2 115.4(10) . . ?
O1 S2 O3 117.5(12) . . ?
O2 S2 O3 111.1(10) . . ?
O1 S2 C41 106.0(10) . . ?
O2 S2 C41 105.3(11) . . ?
O3 S2 C41 99.3(11) . . ?
C7 P1 C13 104.1(6) . . ?
C7 P1 C19 108.3(6) . . ?
C13 P1 C19 102.0(6) . . ?
C7 P1 Pt1 112.0(4) . . ?
C13 P1 Pt1 121.0(5) . . ?
C19 P1 Pt1 108.4(4) . . ?
C21 P2 C20 107.5(7) . . ?
C21 P2 C27 106.5(6) . . ?
C20 P2 C27 112.4(7) . . ?
C21 P2 Pt1 113.5(5) . . ?
C20 P2 Pt1 109.6(5) . . ?
C27 P2 Pt1 107.3(5) . . ?
C35 P3 C29 107.7(5) . . ?
C35 P3 C28 104.2(7) . . ?
C29 P3 C28 103.5(6) . . ?
C35 P3 Pt1 118.8(5) . . ?
C29 P3 Pt1 114.7(3) . . ?
C28 P3 Pt1 106.2(4) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 S1 115.9(11) . . ?
C6 C1 S1 123.7(11) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C12 C7 C8 116.4(13) . . ?
C12 C7 P1 122.1(11) . . ?
C8 C7 P1 121.5(11) . . ?
C9 C8 C7 122.5(15) . . ?
C9 C8 H8A 118.8 . . ?
C7 C8 H8A 118.8 . . ?
C8 C9 C10 119.0(16) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C11 C10 C9 120.3(15) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C10 117.2(16) . . ?
C12 C11 H11A 121.4 . . ?
C10 C11 H11A 121.4 . . ?
C11 C12 C7 124.5(15) . . ?
C11 C12 H12A 117.7 . . ?
C7 C12 H12A 117.7 . . ?
C18 C13 C14 123.9(14) . . ?
C18 C13 P1 118.5(12) . . ?
C14 C13 P1 117.3(11) . . ?
C13 C14 C15 113.3(15) . . ?
C13 C14 H14A 123.3 . . ?
C15 C14 H14A 123.3 . . ?
C16 C15 C14 122.3(17) . . ?
C16 C15 H15A 118.8 . . ?
C14 C15 H15A 118.8 . . ?
C15 C16 C17 122.6(17) . . ?
C15 C16 H16A 118.7 . . ?
C17 C16 H16A 118.7 . . ?
C16 C17 C18 117.3(18) . . ?
C16 C17 H17A 121.3 . . ?
C18 C17 H17A 121.3 . . ?
C13 C18 C17 120.5(18) . . ?
C13 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C20 C19 P1 111.9(9) . . ?
C20 C19 H19A 109.2 . . ?
P1 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
P1 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 P2 109.2(9) . . ?
C19 C20 H20A 109.8 . . ?
P2 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
P2 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C26 117.4(13) . . ?
C22 C21 P2 122.0(11) . . ?
C26 C21 P2 120.6(11) . . ?
C23 C22 C21 120.9(15) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 122.0(15) . . ?
C22 C23 H23A 119.0 . . ?
C24 C23 H23A 119.0 . . ?
C25 C24 C23 120.4(16) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 116.5(18) . . ?
C24 C25 H25A 121.8 . . ?
C26 C25 H25A 121.8 . . ?
C21 C26 C25 122.8(16) . . ?
C21 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C28 C27 P2 107.5(9) . . ?
C28 C27 H27A 110.2 . . ?
P2 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
P2 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 P3 109.1(9) . . ?
C27 C28 H28A 109.9 . . ?
P3 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
P3 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 P3 118.4(5) . . ?
C34 C29 P3 121.6(5) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C29 C34 H34A 120.0 . . ?
C36 C35 C40 117.4(14) . . ?
C36 C35 P3 122.5(12) . . ?
C40 C35 P3 120.0(11) . . ?
C37 C36 C35 121.1(16) . . ?
C37 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C38 C37 C36 121.7(16) . . ?
C38 C37 H37A 119.2 . . ?
C36 C37 H37A 119.2 . . ?
C37 C38 C39 118.3(15) . . ?
C37 C38 H38A 120.9 . . ?
C39 C38 H38A 120.9 . . ?
C40 C39 C38 122.7(16) . . ?
C40 C39 H39A 118.7 . . ?
C38 C39 H39A 118.7 . . ?
C39 C40 C35 118.7(14) . . ?
C39 C40 H40A 120.7 . . ?
C35 C40 H40A 120.7 . . ?
F3 C41 F2 107.9(19) . . ?
F3 C41 F1 101(2) . . ?
F2 C41 F1 103(2) . . ?
F3 C41 S2 118.0(17) . . ?
F2 C41 S2 116.6(18) . . ?
F1 C41 S2 108.0(16) . . ?

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
P2 Pt1 S1 C1 171.3(8) . . . . ?
P1 Pt1 S1 C1 -143.7(7) . . . . ?
P3 Pt1 S1 C1 29.7(7) . . . . ?
P2 Pt1 P1 C7 -125.3(5) . . . . ?
P3 Pt1 P1 C7 -91.2(7) . . . . ?
S1 Pt1 P1 C7 62.8(5) . . . . ?
P2 Pt1 P1 C13 111.3(5) . . . . ?
P3 Pt1 P1 C13 145.4(6) . . . . ?
S1 Pt1 P1 C13 -60.6(5) . . . . ?
P2 Pt1 P1 C19 -5.8(4) . . . . ?
P3 Pt1 P1 C19 28.3(7) . . . . ?
S1 Pt1 P1 C19 -177.7(4) . . . . ?
P1 Pt1 P2 C21 -94.5(5) . . . . ?
P3 Pt1 P2 C21 93.7(5) . . . . ?
S1 Pt1 P2 C21 -49.1(10) . . . . ?
P1 Pt1 P2 C20 25.8(5) . . . . ?
P3 Pt1 P2 C20 -146.1(5) . . . . ?
S1 Pt1 P2 C20 71.1(9) . . . . ?
P1 Pt1 P2 C27 148.1(5) . . . . ?
P3 Pt1 P2 C27 -23.7(5) . . . . ?
S1 Pt1 P2 C27 -166.6(9) . . . . ?
P2 Pt1 P3 C35 -118.2(5) . . . . ?
P1 Pt1 P3 C35 -152.2(6) . . . . ?
S1 Pt1 P3 C35 54.7(6) . . . . ?
P2 Pt1 P3 C29 112.4(4) . . . . ?
P1 Pt1 P3 C29 78.3(6) . . . . ?
S1 Pt1 P3 C29 -74.7(4) . . . . ?
P2 Pt1 P3 C28 -1.3(5) . . . . ?
P1 Pt1 P3 C28 -35.3(7) . . . . ?
S1 Pt1 P3 C28 171.6(5) . . . . ?
Pt1 S1 C1 C2 -168.3(6) . . . . ?
Pt1 S1 C1 C6 19.1(11) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
S1 C1 C2 C3 -172.9(11) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
S1 C1 C6 C5 172.3(12) . . . . ?
C13 P1 C7 C12 37.5(14) . . . . ?
C19 P1 C7 C12 145.5(12) . . . . ?
Pt1 P1 C7 C12 -95.0(12) . . . . ?
C13 P1 C7 C8 -145.0(13) . . . . ?
C19 P1 C7 C8 -37.1(14) . . . . ?
Pt1 P1 C7 C8 82.5(13) . . . . ?
C12 C7 C8 C9 -3(2) . . . . ?
P1 C7 C8 C9 179.2(13) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C9 C10 C11 C12 -4(3) . . . . ?
C10 C11 C12 C7 3(3) . . . . ?
C8 C7 C12 C11 1(2) . . . . ?
P1 C7 C12 C11 178.3(15) . . . . ?
C7 P1 C13 C18 62.9(13) . . . . ?
C19 P1 C13 C18 -49.7(13) . . . . ?
Pt1 P1 C13 C18 -170.1(10) . . . . ?
C7 P1 C13 C14 -122.3(12) . . . . ?
C19 P1 C13 C14 125.1(12) . . . . ?
Pt1 P1 C13 C14 4.7(13) . . . . ?
C18 C13 C14 C15 -1(2) . . . . ?
P1 C13 C14 C15 -175.4(12) . . . . ?
C13 C14 C15 C16 1(3) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
C14 C13 C18 C17 0(3) . . . . ?
P1 C13 C18 C17 174.2(13) . . . . ?
C16 C17 C18 C13 1(3) . . . . ?
C7 P1 C19 C20 102.3(10) . . . . ?
C13 P1 C19 C20 -148.2(9) . . . . ?
Pt1 P1 C19 C20 -19.5(10) . . . . ?
P1 C19 C20 P2 40.1(11) . . . . ?
C21 P2 C20 C19 78.7(10) . . . . ?
C27 P2 C20 C19 -164.4(9) . . . . ?
Pt1 P2 C20 C19 -45.1(10) . . . . ?
C20 P2 C21 C22 64.2(13) . . . . ?
C27 P2 C21 C22 -56.5(13) . . . . ?
Pt1 P2 C21 C22 -174.4(10) . . . . ?
C20 P2 C21 C26 -116.5(12) . . . . ?
C27 P2 C21 C26 122.8(13) . . . . ?
Pt1 P2 C21 C26 4.9(13) . . . . ?
C26 C21 C22 C23 2(2) . . . . ?
P2 C21 C22 C23 -179.1(11) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C22 C21 C26 C25 -1(2) . . . . ?
P2 C21 C26 C25 179.6(15) . . . . ?
C24 C25 C26 C21 1(3) . . . . ?
C21 P2 C27 C28 -70.1(10) . . . . ?
C20 P2 C27 C28 172.5(9) . . . . ?
Pt1 P2 C27 C28 51.8(9) . . . . ?
P2 C27 C28 P3 -53.4(10) . . . . ?
C35 P3 C28 C27 159.1(9) . . . . ?
C29 P3 C28 C27 -88.3(9) . . . . ?
Pt1 P3 C28 C27 32.9(10) . . . . ?
C35 P3 C29 C30 -160.3(7) . . . . ?
C28 P3 C29 C30 89.7(7) . . . . ?
Pt1 P3 C29 C30 -25.6(6) . . . . ?
C35 P3 C29 C34 19.5(9) . . . . ?
C28 P3 C29 C34 -90.5(7) . . . . ?
Pt1 P3 C29 C34 154.2(5) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
P3 C29 C30 C31 179.8(8) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
P3 C29 C34 C33 -179.8(8) . . . . ?
C29 P3 C35 C36 -78.0(13) . . . . ?
C28 P3 C35 C36 31.5(13) . . . . ?
Pt1 P3 C35 C36 149.4(10) . . . . ?
C29 P3 C35 C40 104.1(11) . . . . ?
C28 P3 C35 C40 -146.4(11) . . . . ?
Pt1 P3 C35 C40 -28.4(13) . . . . ?
C40 C35 C36 C37 -1(2) . . . . ?
P3 C35 C36 C37 -178.8(11) . . . . ?
C35 C36 C37 C38 -2(2) . . . . ?
C36 C37 C38 C39 5(2) . . . . ?
C37 C38 C39 C40 -5(2) . . . . ?
C38 C39 C40 C35 2(2) . . . . ?
C36 C35 C40 C39 0.8(19) . . . . ?
P3 C35 C40 C39 178.8(10) . . . . ?
O1 S2 C41 F3 -172.3(19) . . . . ?
O2 S2 C41 F3 -50(2) . . . . ?
O3 S2 C41 F3 66(2) . . . . ?
O1 S2 C41 F2 57(2) . . . . ?
O2 S2 C41 F2 179.5(19) . . . . ?
O3 S2 C41 F2 -65(2) . . . . ?
O1 S2 C41 F1 -59(2) . . . . ?
O2 S2 C41 F1 64(2) . . . . ?
O3 S2 C41 F1 179.2(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.917
_refine_diff_density_max         2.257
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.204
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
_database_code_depnum_ccdc_archive 'CCDC 1025113'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jtk71new

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Platinum-triphos-SC6F4H Triflate'
_chemical_name_common            '[Pt(SC6F4H)(triphos)][OTf]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 F4 P3 Pt1 S1, C1 F3 O3 S1'
_chemical_formula_sum            'C41 H34 F7 O3 P3 Pt S2'
_chemical_compound_source        'synthesis as described'
_chemical_formula_weight         1059.80

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14

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

_cell_length_a                   10.188(2)
_cell_length_b                   19.711(4)
_cell_length_c                   21.039(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.02(3)
_cell_angle_gamma                90.00
_cell_volume                     4201.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    55843
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16857
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.1352
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         23.26
_reflns_number_total             5642
_reflns_number_gt                3128
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1326P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5642
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2359
_refine_ls_wR_factor_gt          0.1729
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 2.18748(6) 1.23537(4) 0.42880(3) 0.0798(4) Uani 1 1 d . . .
S1 S 2.0351(5) 1.3134(3) 0.4619(4) 0.180(4) Uani 1 1 d . . .
S2 S 2.4016(8) 1.0601(4) 0.6180(3) 0.136(2) Uani 1 1 d . . .
P1 P 2.3891(4) 1.2893(3) 0.4489(3) 0.1053(18) Uani 1 1 d . . .
P2 P 2.3086(4) 1.1532(2) 0.3908(2) 0.0765(12) Uani 1 1 d . . .
P3 P 2.0217(4) 1.1551(3) 0.4180(2) 0.0883(15) Uani 1 1 d . . .
F1 F 2.0962(12) 1.4425(9) 0.3930(5) 0.174(7) Uani 1 1 d . . .
F2 F 2.1842(11) 1.5581(8) 0.4460(7) 0.160(6) Uani 1 1 d . . .
F3 F 2.1859(12) 1.4649(8) 0.6481(5) 0.162(6) Uani 1 1 d . . .
F4 F 2.1066(10) 1.3476(7) 0.6003(7) 0.147(5) Uani 1 1 d . . .
F5 F 2.341(5) 1.1462(17) 0.6930(18) 0.44(3) Uani 1 1 d . . .
F6 F 2.524(4) 1.133(2) 0.6934(15) 0.40(3) Uani 1 1 d . . .
F7 F 2.413(4) 1.0609(16) 0.7390(10) 0.316(18) Uani 1 1 d . . .
O1 O 2.3979(18) 1.1105(8) 0.5722(7) 0.156(6) Uani 1 1 d . . .
O2 O 2.479(4) 1.0094(15) 0.6207(10) 0.34(2) Uani 1 1 d . . .
O3 O 2.262(3) 1.0426(19) 0.629(2) 0.40(3) Uani 1 1 d . . .
C1 C 2.1048(15) 1.3865(11) 0.4965(14) 0.098(6) Uani 1 1 d . . .
C2 C 2.1277(17) 1.4435(15) 0.4573(9) 0.091(6) Uani 1 1 d . . .
C3 C 2.1677(15) 1.5035(13) 0.4846(12) 0.090(6) Uani 1 1 d . . .
C4 C 2.1881(14) 1.5133(11) 0.5469(12) 0.089(5) Uani 1 1 d . . .
H4A H 2.2146 1.5551 0.5643 0.106 Uiso 1 1 calc R . .
C5 C 2.1689(17) 1.4607(16) 0.5826(9) 0.092(6) Uani 1 1 d . . .
C6 C 2.1290(16) 1.3995(14) 0.5627(11) 0.090(6) Uani 1 1 d . . .
C7 C 2.437(3) 1.3416(13) 0.3860(13) 0.134(10) Uani 1 1 d . . .
C8 C 2.562(2) 1.3586(15) 0.3748(13) 0.190(15) Uani 1 1 d . . .
H8A H 2.6298 1.3463 0.4057 0.228 Uiso 1 1 calc R . .
C9 C 2.596(5) 1.391(2) 0.324(2) 0.26(4) Uani 1 1 d . . .
H9A H 2.6798 1.3868 0.3104 0.314 Uiso 1 1 calc R . .
C10 C 2.510(8) 1.428(2) 0.294(3) 0.28(5) Uani 1 1 d . . .
H10A H 2.5380 1.4643 0.2708 0.334 Uiso 1 1 calc R . .
C11 C 2.362(5) 1.4165(14) 0.2935(13) 0.21(2) Uani 1 1 d . . .
H11A H 2.2968 1.4350 0.2643 0.254 Uiso 1 1 calc R . .
C12 C 2.339(3) 1.3727(12) 0.3455(13) 0.141(10) Uani 1 1 d . . .
H12A H 2.2520 1.3645 0.3526 0.170 Uiso 1 1 calc R . .
C13 C 2.4294(15) 1.3350(9) 0.5248(9) 0.085(5) Uani 1 1 d . . .
C14 C 2.4765(13) 1.3990(9) 0.5285(10) 0.082(5) Uani 1 1 d . . .
H14A H 2.4897 1.4228 0.4915 0.099 Uiso 1 1 calc R . .
C15 C 2.5051(16) 1.4289(12) 0.5880(11) 0.098(6) Uani 1 1 d . . .
H15A H 2.5406 1.4725 0.5901 0.117 Uiso 1 1 calc R . .
C16 C 2.483(2) 1.3972(18) 0.6433(13) 0.139(10) Uani 1 1 d . . .
H16A H 2.5013 1.4186 0.6827 0.167 Uiso 1 1 calc R . .
C17 C 2.4333(19) 1.3313(18) 0.6389(14) 0.141(10) Uani 1 1 d . . .
H17A H 2.4206 1.3084 0.6764 0.169 Uiso 1 1 calc R . .
C18 C 2.4011(19) 1.2979(11) 0.5798(15) 0.122(8) Uani 1 1 d . . .
H18A H 2.3640 1.2547 0.5771 0.146 Uiso 1 1 calc R . .
C19 C 2.515(2) 1.2187(13) 0.457(2) 0.24(2) Uani 1 1 d . . .
H19A H 2.5977 1.2365 0.4452 0.287 Uiso 1 1 calc R . .
H19B H 2.5289 1.2056 0.5016 0.287 Uiso 1 1 calc R . .
C20 C 2.4840(16) 1.1610(10) 0.4210(8) 0.095(5) Uani 1 1 d . . .
H20A H 2.5094 1.1215 0.4470 0.114 Uiso 1 1 calc R . .
H20B H 2.5360 1.1607 0.3850 0.114 Uiso 1 1 calc R . .
C21 C 2.3016(15) 1.1538(10) 0.3039(8) 0.077(5) Uani 1 1 d . . .
C22 C 2.3524(15) 1.0975(11) 0.2719(9) 0.103(6) Uani 1 1 d . . .
H22A H 2.3823 1.0588 0.2942 0.124 Uiso 1 1 calc R . .
C23 C 2.356(2) 1.1021(16) 0.2083(12) 0.135(9) Uani 1 1 d . . .
H23A H 2.3895 1.0654 0.1874 0.162 Uiso 1 1 calc R . .
C24 C 2.314(2) 1.1556(19) 0.1731(13) 0.137(10) Uani 1 1 d . . .
H24A H 2.3211 1.1570 0.1295 0.165 Uiso 1 1 calc R . .
C25 C 2.259(2) 1.2094(15) 0.2039(11) 0.127(8) Uani 1 1 d . . .
H25A H 2.2254 1.2467 0.1804 0.152 Uiso 1 1 calc R . .
C26 C 2.2536(18) 1.2076(12) 0.2683(9) 0.099(6) Uani 1 1 d . . .
H26A H 2.2165 1.2439 0.2883 0.119 Uiso 1 1 calc R . .
C27 C 2.245(2) 1.0724(10) 0.4160(10) 0.116(7) Uani 1 1 d . . .
H27A H 2.2850 1.0351 0.3950 0.139 Uiso 1 1 calc R . .
H27B H 2.2633 1.0668 0.4618 0.139 Uiso 1 1 calc R . .
C28 C 2.096(2) 1.0741(9) 0.3966(12) 0.129(8) Uani 1 1 d . . .
H28A H 2.0541 1.0372 0.4177 0.154 Uiso 1 1 calc R . .
H28B H 2.0786 1.0671 0.3508 0.154 Uiso 1 1 calc R . .
C29 C 1.8914(17) 1.1653(15) 0.3571(9) 0.102(7) Uani 1 1 d . . .
C30 C 1.861(3) 1.2279(18) 0.3295(13) 0.143(10) Uani 1 1 d . . .
H30A H 1.9152 1.2643 0.3429 0.172 Uiso 1 1 calc R . .
C31 C 1.752(3) 1.2406(14) 0.2814(12) 0.124(8) Uani 1 1 d . . .
H31A H 1.7306 1.2838 0.2659 0.149 Uiso 1 1 calc R . .
C32 C 1.682(2) 1.182(2) 0.2599(10) 0.138(11) Uani 1 1 d . . .
H32A H 1.6135 1.1866 0.2275 0.166 Uiso 1 1 calc R . .
C33 C 1.710(2) 1.1190(15) 0.2841(13) 0.118(8) Uani 1 1 d . . .
H33A H 1.6609 1.0814 0.2691 0.142 Uiso 1 1 calc R . .
C34 C 1.811(2) 1.1128(14) 0.3306(10) 0.127(8) Uani 1 1 d . . .
H34A H 1.8289 1.0694 0.3466 0.152 Uiso 1 1 calc R . .
C35 C 1.9473(16) 1.1415(9) 0.4922(8) 0.084(5) Uani 1 1 d . . .
C36 C 1.8208(17) 1.1201(11) 0.4923(10) 0.118(7) Uani 1 1 d . . .
H36A H 1.7696 1.1133 0.4535 0.141 Uiso 1 1 calc R . .
C37 C 1.7658(19) 1.1080(12) 0.5489(11) 0.112(7) Uani 1 1 d . . .
H37A H 1.6797 1.0922 0.5484 0.135 Uiso 1 1 calc R . .
C38 C 1.841(2) 1.1200(10) 0.6046(10) 0.104(6) Uani 1 1 d . . .
H38A H 1.8036 1.1156 0.6430 0.124 Uiso 1 1 calc R . .
C39 C 1.970(3) 1.1384(16) 0.6052(12) 0.177(13) Uani 1 1 d . . .
H39A H 2.0220 1.1454 0.6438 0.213 Uiso 1 1 calc R . .
C40 C 2.024(2) 1.1465(15) 0.5477(12) 0.163(11) Uani 1 1 d . . .
H40A H 2.1138 1.1555 0.5477 0.196 Uiso 1 1 calc R . .
C41 C 2.429(5) 1.094(3) 0.691(3) 0.25(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.234(4) . ?
Pt1 P3 2.308(4) . ?
Pt1 P1 2.313(5) . ?
Pt1 S1 2.343(5) . ?
S1 C1 1.73(2) . ?
S2 O2 1.27(2) . ?
S2 O1 1.382(14) . ?
S2 O3 1.51(3) . ?
S2 C41 1.67(5) . ?
P1 C7 1.78(3) . ?
P1 C13 1.843(19) . ?
P1 C19 1.89(2) . ?
P2 C27 1.82(2) . ?
P2 C21 1.823(17) . ?
P2 C20 1.839(17) . ?
P3 C29 1.76(2) . ?
P3 C35 1.826(17) . ?
P3 C28 1.842(19) . ?
F1 C2 1.357(19) . ?
F2 C3 1.37(2) . ?
F3 C5 1.37(2) . ?
F4 C6 1.33(2) . ?
F5 C41 1.37(6) . ?
F6 C41 1.24(4) . ?
F7 C41 1.22(6) . ?
C1 C6 1.41(3) . ?
C1 C2 1.43(3) . ?
C2 C3 1.36(3) . ?
C3 C4 1.32(2) . ?
C4 C5 1.31(3) . ?
C5 C6 1.33(3) . ?
C7 C8 1.37(3) . ?
C7 C12 1.38(3) . ?
C8 C9 1.33(5) . ?
C9 C10 1.25(9) . ?
C10 C11 1.52(7) . ?
C11 C12 1.43(3) . ?
C13 C14 1.35(2) . ?
C13 C18 1.42(2) . ?
C14 C15 1.39(2) . ?
C15 C16 1.36(3) . ?
C16 C17 1.39(4) . ?
C17 C18 1.41(3) . ?
C19 C20 1.38(3) . ?
C21 C26 1.36(2) . ?
C21 C22 1.42(2) . ?
C22 C23 1.35(3) . ?
C23 C24 1.33(3) . ?
C24 C25 1.39(3) . ?
C25 C26 1.36(2) . ?
C27 C28 1.53(3) . ?
C29 C30 1.38(3) . ?
C29 C34 1.40(3) . ?
C30 C31 1.44(3) . ?
C31 C32 1.41(3) . ?
C32 C33 1.36(3) . ?
C33 C34 1.35(3) . ?
C35 C40 1.34(3) . ?
C35 C36 1.36(2) . ?
C36 C37 1.39(2) . ?
C37 C38 1.35(3) . ?
C38 C39 1.37(3) . ?
C39 C40 1.39(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P3 83.91(16) . . ?
P2 Pt1 P1 83.42(17) . . ?
P3 Pt1 P1 163.8(2) . . ?
P2 Pt1 S1 172.08(17) . . ?
P3 Pt1 S1 88.76(18) . . ?
P1 Pt1 S1 104.33(18) . . ?
C1 S1 Pt1 114.6(6) . . ?
O2 S2 O1 124.6(14) . . ?
O2 S2 O3 114(2) . . ?
O1 S2 O3 108.5(16) . . ?
O2 S2 C41 103(3) . . ?
O1 S2 C41 110(2) . . ?
O3 S2 C41 91(2) . . ?
C7 P1 C13 107.9(10) . . ?
C7 P1 C19 105.0(15) . . ?
C13 P1 C19 101.3(13) . . ?
C7 P1 Pt1 115.7(10) . . ?
C13 P1 Pt1 119.8(5) . . ?
C19 P1 Pt1 105.0(7) . . ?
C27 P2 C21 108.6(9) . . ?
C27 P2 C20 109.6(10) . . ?
C21 P2 C20 106.3(7) . . ?
C27 P2 Pt1 107.7(7) . . ?
C21 P2 Pt1 112.9(7) . . ?
C20 P2 Pt1 111.7(6) . . ?
C29 P3 C35 106.9(8) . . ?
C29 P3 C28 102.6(12) . . ?
C35 P3 C28 107.3(9) . . ?
C29 P3 Pt1 118.9(9) . . ?
C35 P3 Pt1 112.4(6) . . ?
C28 P3 Pt1 107.8(6) . . ?
C6 C1 C2 113.9(18) . . ?
C6 C1 S1 126(2) . . ?
C2 C1 S1 120(2) . . ?
F1 C2 C3 118(3) . . ?
F1 C2 C1 122(2) . . ?
C3 C2 C1 120.0(18) . . ?
C4 C3 C2 123.8(19) . . ?
C4 C3 F2 117(3) . . ?
C2 C3 F2 119(2) . . ?
C5 C4 C3 116(2) . . ?
C4 C5 C6 127(2) . . ?
C4 C5 F3 121(3) . . ?
C6 C5 F3 112(2) . . ?
C5 C6 F4 125(2) . . ?
C5 C6 C1 119.6(19) . . ?
F4 C6 C1 115(3) . . ?
C8 C7 C12 114(3) . . ?
C8 C7 P1 127(3) . . ?
C12 C7 P1 118.7(19) . . ?
C9 C8 C7 126(4) . . ?
C10 C9 C8 117(5) . . ?
C9 C10 C11 124(4) . . ?
C12 C11 C10 109(4) . . ?
C7 C12 C11 125(3) . . ?
C14 C13 C18 122(2) . . ?
C14 C13 P1 123.5(15) . . ?
C18 C13 P1 114.0(18) . . ?
C13 C14 C15 119.3(18) . . ?
C16 C15 C14 123(2) . . ?
C15 C16 C17 118(3) . . ?
C16 C17 C18 123(2) . . ?
C17 C18 C13 115(2) . . ?
C20 C19 P1 116.4(19) . . ?
C19 C20 P2 114.4(14) . . ?
C26 C21 C22 118.4(17) . . ?
C26 C21 P2 122.2(14) . . ?
C22 C21 P2 119.4(16) . . ?
C23 C22 C21 118(2) . . ?
C24 C23 C22 124(3) . . ?
C23 C24 C25 118(3) . . ?
C26 C25 C24 120(3) . . ?
C21 C26 C25 121(2) . . ?
C28 C27 P2 106.1(14) . . ?
C27 C28 P3 111.9(13) . . ?
C30 C29 C34 113(2) . . ?
C30 C29 P3 122(2) . . ?
C34 C29 P3 125(2) . . ?
C29 C30 C31 125(3) . . ?
C32 C31 C30 114(3) . . ?
C33 C32 C31 123(3) . . ?
C34 C33 C32 118(2) . . ?
C33 C34 C29 126(3) . . ?
C40 C35 C36 119.4(17) . . ?
C40 C35 P3 118.5(14) . . ?
C36 C35 P3 121.8(14) . . ?
C35 C36 C37 121.6(18) . . ?
C38 C37 C36 118.2(19) . . ?
C37 C38 C39 120.7(19) . . ?
C38 C39 C40 119(2) . . ?
C35 C40 C39 120(2) . . ?
F7 C41 F6 118(6) . . ?
F7 C41 F5 103(3) . . ?
F6 C41 F5 92(4) . . ?
F7 C41 S2 121(4) . . ?
F6 C41 S2 110(3) . . ?
F5 C41 S2 106(5) . . ?

_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.933
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.176
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
_database_code_depnum_ccdc_archive 'CCDC 1026048'
