# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
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data_jmi_11_8_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H38 N P2 Pt, C F3 O3 S, C3 H6 O'
_chemical_formula_sum            'C51 H44 F3 N O4 P2 Pt S'
_chemical_formula_weight         1080.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   19.8832(5)
_cell_length_b                   20.2082(5)
_cell_length_c                   14.8191(4)
_cell_angle_alpha                90
_cell_angle_beta                 128.1530(10)
_cell_angle_gamma                90
_cell_volume                     4682.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9268
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      30.02

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    3.167
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;

_diffrn_ambient_temperature      200(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23707
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.878
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6810
_reflns_number_gt                6391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
The C-C distances in the acetone molecule were geometrically restrained.
The hydrogen atoms of that solvent were not introduced and justa added to the 
formula.
Residual density is located nearby triflate anion. A model of disorder was 
already introduced for that molecule and we were not able to refine a more 
complex and sensible model including this residual density. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+12.0570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6810
_refine_ls_number_parameters     278
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.008
_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 0.5000 0.09854(2) 0.7500 0.02420(4) Uani 1 2 d S T P . .
P1 P 0.56268(4) 0.01913(3) 0.71584(6) 0.02848(12) Uani 1 1 d . . . . .
N1 N 0.53795(15) 0.17602(11) 0.70080(19) 0.0278(4) Uani 0.5 1 d . . P A 1
C24 C 0.53795(15) 0.17602(11) 0.70080(19) 0.0278(4) Uani 0.5 1 d . . P A 2
C1 C 0.52128(18) -0.05469(13) 0.6438(2) 0.0319(5) Uani 1 1 d . . . . .
C2 C 0.5751(2) -0.10258(14) 0.6526(3) 0.0392(6) Uani 1 1 d . . . . .
H2 H 0.5497 -0.1429 0.6125 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6629(2) -0.09651(14) 0.7150(3) 0.0438(7) Uani 1 1 d . . . . .
C4 C 0.70717(19) -0.03960(16) 0.7768(3) 0.0407(6) Uani 1 1 d . . . . .
H4 H 0.7671 -0.0390 0.8160 0.049 Uiso 1 1 calc R U . . .
C5 C 0.67138(17) 0.01635(13) 0.7862(2) 0.0317(5) Uani 1 1 d . . . . .
C6 C 0.7124(3) -0.1548(2) 0.7181(5) 0.0773(14) Uani 1 1 d . . . . .
H6A H 0.7425 -0.1775 0.7921 0.116 Uiso 1 1 calc R U . . .
H6B H 0.7540 -0.1389 0.7081 0.116 Uiso 1 1 calc R U . . .
H6C H 0.6727 -0.1856 0.6561 0.116 Uiso 1 1 calc R U . . .
C7 C 0.42815(18) -0.06763(14) 0.5748(2) 0.0348(5) Uani 1 1 d . . . . .
C8 C 0.3684(2) -0.02107(16) 0.4974(2) 0.0407(6) Uani 1 1 d . . . . .
H8 H 0.3870 0.0195 0.4869 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2815(2) -0.0337(2) 0.4352(3) 0.0537(8) Uani 1 1 d . . . . .
H9 H 0.2408 -0.0016 0.3828 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2541(3) -0.0927(2) 0.4495(4) 0.0620(11) Uani 1 1 d . . . . .
H10 H 0.1946 -0.1010 0.4072 0.074 Uiso 1 1 calc R U . . .
C11 C 0.3128(3) -0.1393(2) 0.5249(4) 0.0595(10) Uani 1 1 d . . . . .
H11 H 0.2937 -0.1800 0.5342 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3998(2) -0.12746(17) 0.5878(3) 0.0474(7) Uani 1 1 d . . . . .
H12 H 0.4401 -0.1600 0.6395 0.057 Uiso 1 1 calc R U . . .
C13 C 0.72515(17) 0.07466(14) 0.8524(2) 0.0331(5) Uani 1 1 d . . . . .
C14 C 0.71893(19) 0.10727(14) 0.9296(3) 0.0360(5) Uani 1 1 d . . . . .
H14 H 0.6810 0.0912 0.9431 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7682(2) 0.16347(16) 0.9874(3) 0.0437(7) Uani 1 1 d . . . . .
H15 H 0.7640 0.1852 1.0405 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8229(2) 0.18753(17) 0.9677(3) 0.0475(7) Uani 1 1 d . . . . .
H16 H 0.8556 0.2263 1.0061 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8302(2) 0.15534(19) 0.8923(3) 0.0518(8) Uani 1 1 d . . . . .
H17 H 0.8683 0.1717 0.8792 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7824(2) 0.09923(16) 0.8356(3) 0.0435(7) Uani 1 1 d . . . . .
H18 H 0.7884 0.0771 0.7845 0.052 Uiso 1 1 calc R U . . .
C19 C 0.57183(18) 0.17297(14) 0.6440(2) 0.0348(5) Uani 1 1 d . . . . .
H19 H 0.5839 0.1309 0.6285 0.042 Uiso 1 1 calc R U . A 1
C20 C 0.5891(2) 0.22928(16) 0.6084(3) 0.0420(6) Uani 1 1 d . . . . .
H20 H 0.6127 0.2256 0.5691 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5718(2) 0.29090(15) 0.6301(3) 0.0448(7) Uani 1 1 d . . . . .
H21 H 0.5831 0.3299 0.6058 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5378(2) 0.29501(14) 0.6876(3) 0.0418(6) Uani 1 1 d . . . . .
H22 H 0.5265 0.3372 0.7041 0.050 Uiso 1 1 calc R U . . .
C23 C 0.51973(16) 0.23772(12) 0.7220(2) 0.0307(5) Uani 1 1 d . . . . .
S1 S 0.49976(10) 0.31762(8) 0.31638(15) 0.0543(3) Uani 0.5 1 d . . P B 1
O1 O 0.4645(5) 0.3751(4) 0.3102(6) 0.0501(15) Uiso 0.5 1 d . . P B 1
O2 O 0.4404(5) 0.2588(4) 0.2734(7) 0.0676(18) Uiso 0.5 1 d . . P B 1
O3 O 0.5811(5) 0.3290(4) 0.4157(7) 0.0686(19) Uiso 0.5 1 d . . P B 1
C25 C 0.49976(10) 0.31762(8) 0.31638(15) 0.0543(3) Uani 0.5 1 d . . P C 2
F1 F 0.4418(5) 0.3700(4) 0.2831(6) 0.0695(19) Uiso 0.5 1 d . . P C 2
F2 F 0.4647(4) 0.2617(3) 0.3182(5) 0.0631(13) Uiso 0.5 1 d . . P C 2
F3 F 0.5823(5) 0.3074(4) 0.4006(6) 0.081(2) Uiso 0.5 1 d . . P C 2
O4 O 0.0887(5) 0.0414(4) 0.1882(7) 0.093(2) Uiso 0.5 1 d . . P . .
C28 C 0.0000 0.0000 0.0000 0.219(8) Uiso 1 2 d DS . P . .
C26 C -0.0549(11) 0.0169(9) 0.1266(15) 0.122(5) Uiso 0.5 1 d D . P . .
C27 C 0.0048(17) 0.0189(15) 0.105(2) 0.221(12) Uiso 0.5 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.057(2) . ?
Pt1 C24 2.057(2) 2_656 ?
Pt1 N1 2.057(2) 2_656 ?
Pt1 P1 2.2725(6) . ?
Pt1 P1 2.2725(7) 2_656 ?
P1 C1 1.720(3) . ?
P1 C5 1.726(3) . ?
N1 C19 1.366(4) . ?
N1 C23 1.387(3) . ?
C1 C2 1.388(4) . ?
C1 C7 1.484(4) . ?
C2 C3 1.387(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 C6 1.516(5) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C13 1.483(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.388(4) . ?
C7 C12 1.396(4) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 C18 1.397(4) . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(4) . ?
C22 H22 0.9500 . ?
C23 C23 1.453(5) 2_656 ?
S1 O1 1.331(7) . ?
S1 O3 1.377(8) . ?
S1 O2 1.510(8) . ?
S1 S1 1.973(3) 2_655 ?
O4 C27 1.40(3) . ?
C28 C27 1.553(16) . ?
C28 C27 1.553(16) 5 ?
C26 C27 1.403(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 80.88(13) . 2_656 ?
N1 Pt1 P1 94.98(7) . . ?
C24 Pt1 P1 171.15(7) 2_656 . ?
N1 Pt1 P1 171.15(7) 2_656 . ?
N1 Pt1 P1 171.15(7) . 2_656 ?
C24 Pt1 P1 94.98(7) 2_656 2_656 ?
N1 Pt1 P1 94.98(7) 2_656 2_656 ?
P1 Pt1 P1 90.15(3) . 2_656 ?
C1 P1 C5 106.70(13) . . ?
C1 P1 Pt1 129.26(10) . . ?
C5 P1 Pt1 122.90(9) . . ?
C19 N1 C23 118.5(2) . . ?
C19 N1 Pt1 127.76(19) . . ?
C23 N1 Pt1 113.55(17) . . ?
C2 C1 C7 120.2(3) . . ?
C2 C1 P1 120.1(2) . . ?
C7 C1 P1 119.7(2) . . ?
C3 C2 C1 125.5(3) . . ?
C3 C2 H2 117.2 . . ?
C1 C2 H2 117.2 . . ?
C2 C3 C4 122.3(3) . . ?
C2 C3 C6 118.5(3) . . ?
C4 C3 C6 119.2(3) . . ?
C5 C4 C3 125.7(3) . . ?
C5 C4 H4 117.1 . . ?
C3 C4 H4 117.1 . . ?
C4 C5 C13 120.6(2) . . ?
C4 C5 P1 119.6(2) . . ?
C13 C5 P1 119.73(19) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 119.3(3) . . ?
C8 C7 C1 121.1(3) . . ?
C12 C7 C1 119.7(3) . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 118.3(3) . . ?
C14 C13 C5 121.8(2) . . ?
C18 C13 C5 119.9(3) . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
N1 C19 C20 122.0(3) . . ?
N1 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
N1 C23 C22 120.0(2) . . ?
N1 C23 C23 115.99(14) . 2_656 ?
C22 C23 C23 123.98(17) . 2_656 ?
O1 S1 O3 98.5(5) . . ?
O1 S1 O2 114.6(4) . . ?
O3 S1 O2 132.7(5) . . ?
O1 S1 S1 105.0(3) . 2_655 ?
O3 S1 S1 109.9(4) . 2_655 ?
O2 S1 S1 93.6(3) . 2_655 ?
C27 C28 C27 180.0 . 5 ?
C26 C27 O4 121.8(16) . . ?
C26 C27 C28 133(2) . . ?
O4 C27 C28 105.1(14) . . ?

_refine_diff_density_max         1.884
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 982683'
