# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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data_pt608

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 N8 Pt2 S8'
_chemical_formula_sum            'C26 H32 N8 Pt2 S8'
_chemical_formula_weight         1103.26

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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.706(2)
_cell_length_b                   10.471(1)
_cell_length_c                   10.653(1)
_cell_angle_alpha                88.99(1)
_cell_angle_beta                 75.51(1)
_cell_angle_gamma                70.00(1)
_cell_volume                     881.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11482
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      29.00

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    8.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;SADABS-2007/4 - Bruker AXS. 
 WR2(int) was 0.1499 before and 0.0372 after correction. The ratio
 of min to max transmission is 0.454. The Lambda/2 correction
 is 0.0015.
;
_exptl_special_details           
;
 ?
;

_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  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            12964
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         29.00
_reflns_number_total             4675
_reflns_number_gt                3951
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Smart
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    Sir97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0281P] where P=(Fo^2^+2Fc^2^)/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         4675
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0498
_refine_ls_wR_factor_gt          0.0463
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
Pt2 Pt 0.0000 0.0000 0.0000 0.03113(4) Uani 1 2 d S . .
Pt1 Pt 0.0000 0.5000 0.0000 0.03242(4) Uani 1 2 d S . .
S22 S -0.13157(7) 0.17711(6) -0.10996(6) 0.03842(12) Uani 1 1 d . . .
S11 S 0.27195(7) 0.39871(7) 0.01872(5) 0.04315(14) Uani 1 1 d . . .
S12 S 0.25600(7) 0.02318(6) -0.09157(6) 0.04092(13) Uani 1 1 d . . .
S21 S -0.09193(7) 0.38562(7) 0.17030(6) 0.04408(14) Uani 1 1 d . . .
N11 N 0.3381(2) 0.31869(17) 0.24306(16) 0.0322(4) Uani 1 1 d . . .
N21 N 0.0995(2) 0.17554(18) 0.26701(17) 0.0339(4) Uani 1 1 d . . .
C22 C 0.0397(3) 0.2170(2) -0.20174(19) 0.0333(4) Uani 1 1 d . . .
N22 N 0.4441(3) 0.2185(2) -0.3386(2) 0.0572(6) Uani 1 1 d . . .
C12 C 0.2013(3) 0.1525(2) -0.19376(19) 0.0342(4) Uani 1 1 d . . .
C31 C 0.2637(3) 0.0793(2) 0.2791(2) 0.0399(5) Uani 1 1 d . . .
H31A H 0.3478 0.0669 0.1967 0.048 Uiso 1 1 calc R . .
H31B H 0.2532 -0.0084 0.2994 0.048 Uiso 1 1 calc R . .
C42 C 0.3348(3) 0.1909(2) -0.2726(2) 0.0391(5) Uani 1 1 d . . .
C21 C 0.0888(2) 0.2867(2) 0.20685(18) 0.0307(4) Uani 1 1 d . . .
C11 C 0.2398(2) 0.3305(2) 0.16510(18) 0.0304(4) Uani 1 1 d . . .
C51 C 0.2905(3) 0.2816(2) 0.37803(19) 0.0368(5) Uani 1 1 d . . .
H51A H 0.1715 0.3318 0.4164 0.044 Uiso 1 1 calc R . .
H51B H 0.3550 0.3077 0.4285 0.044 Uiso 1 1 calc R . .
C71 C 0.4506(3) 0.5017(3) 0.2620(3) 0.0617(7) Uani 1 1 d . . .
H71A H 0.3780 0.5659 0.2177 0.093 Uiso 1 1 calc R . .
H71B H 0.5541 0.5196 0.2503 0.093 Uiso 1 1 calc R . .
H71C H 0.3949 0.5104 0.3531 0.093 Uiso 1 1 calc R . .
C41 C 0.3226(3) 0.1306(2) 0.3848(2) 0.0426(5) Uani 1 1 d . . .
H41A H 0.2623 0.1137 0.4694 0.051 Uiso 1 1 calc R . .
H41B H 0.4426 0.0816 0.3736 0.051 Uiso 1 1 calc R . .
C61 C 0.4893(3) 0.3593(2) 0.2072(2) 0.0414(5) Uani 1 1 d . . .
H61A H 0.5291 0.3545 0.1133 0.050 Uiso 1 1 calc R . .
H61B H 0.5788 0.2961 0.2399 0.050 Uiso 1 1 calc R . .
C81 C -0.0543(3) 0.1392(3) 0.3193(2) 0.0432(6) Uani 1 1 d . . .
H81A H -0.0206 0.0415 0.3262 0.052 Uiso 1 1 calc R . .
H81B H -0.1250 0.1630 0.2590 0.052 Uiso 1 1 calc R . .
C91 C -0.1549(4) 0.2108(4) 0.4500(3) 0.0782(10) Uani 1 1 d . . .
H91A H -0.0859 0.1864 0.5104 0.117 Uiso 1 1 calc R . .
H91B H -0.2523 0.1842 0.4802 0.117 Uiso 1 1 calc R . .
H91C H -0.1909 0.3075 0.4432 0.117 Uiso 1 1 calc R . .
N12 N -0.0274(3) 0.4053(2) -0.3583(2) 0.0512(5) Uani 1 1 d . . .
C32 C 0.0034(3) 0.3224(2) -0.2879(2) 0.0382(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt2 0.03123(7) 0.02873(7) 0.03074(6) 0.00217(4) -0.00383(5) -0.01011(5)
Pt1 0.02912(7) 0.03974(7) 0.02927(6) 0.00565(5) -0.01018(5) -0.01138(5)
S22 0.0313(3) 0.0370(3) 0.0423(3) 0.0080(2) -0.0050(2) -0.0095(2)
S11 0.0298(3) 0.0629(4) 0.0367(3) 0.0171(3) -0.0083(2) -0.0171(3)
S12 0.0322(3) 0.0415(3) 0.0470(3) 0.0124(2) -0.0079(2) -0.0125(2)
S21 0.0275(3) 0.0584(4) 0.0492(3) 0.0207(3) -0.0136(2) -0.0167(3)
N11 0.0247(8) 0.0370(9) 0.0327(8) 0.0028(7) -0.0063(7) -0.0089(7)
N21 0.0295(9) 0.0378(10) 0.0340(9) 0.0025(7) -0.0062(7) -0.0126(8)
C22 0.0358(11) 0.0274(10) 0.0325(10) 0.0008(8) -0.0021(8) -0.0105(9)
N22 0.0488(13) 0.0597(14) 0.0612(13) 0.0134(11) -0.0040(10) -0.0243(11)
C12 0.0341(11) 0.0328(10) 0.0336(10) 0.0014(8) -0.0037(8) -0.0128(9)
C31 0.0368(11) 0.0324(11) 0.0461(12) 0.0043(9) -0.0122(10) -0.0058(9)
C42 0.0378(12) 0.0352(11) 0.0410(11) 0.0053(9) -0.0052(9) -0.0122(9)
C21 0.0265(10) 0.0390(11) 0.0265(9) 0.0044(8) -0.0071(8) -0.0113(8)
C11 0.0229(9) 0.0336(10) 0.0297(9) 0.0024(8) -0.0043(7) -0.0055(8)
C51 0.0383(11) 0.0421(12) 0.0308(10) 0.0041(9) -0.0108(9) -0.0140(10)
C71 0.0406(14) 0.0561(16) 0.089(2) -0.0046(15) -0.0051(13) -0.0247(13)
C41 0.0414(12) 0.0409(12) 0.0451(12) 0.0097(10) -0.0173(10) -0.0099(10)
C61 0.0247(10) 0.0497(13) 0.0482(13) 0.0043(10) -0.0086(9) -0.0116(9)
C81 0.0418(13) 0.0508(15) 0.0429(13) 0.0080(11) -0.0085(11) -0.0257(12)
C91 0.070(2) 0.111(3) 0.0540(17) -0.0133(17) 0.0125(14) -0.052(2)
N12 0.0498(13) 0.0457(12) 0.0430(11) 0.0119(9) -0.0028(9) -0.0047(10)
C32 0.0341(12) 0.0372(12) 0.0348(11) -0.0010(9) -0.0006(9) -0.0078(10)

_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
Pt2 S12 2.2916(7) 2 ?
Pt2 S12 2.2916(7) . ?
Pt2 S22 2.2946(6) . ?
Pt2 S22 2.2946(6) 2 ?
Pt1 S21 2.2845(6) . ?
Pt1 S21 2.2845(6) 2_565 ?
Pt1 S11 2.2981(8) 2_565 ?
Pt1 S11 2.2981(8) . ?
S22 C22 1.743(2) . ?
S11 C11 1.703(2) . ?
S12 C12 1.736(2) . ?
S21 C21 1.696(2) . ?
N11 C11 1.310(3) . ?
N11 C51 1.477(2) . ?
N11 C61 1.478(3) . ?
N21 C21 1.305(3) . ?
N21 C31 1.475(3) . ?
N21 C81 1.489(3) . ?
C22 C12 1.360(3) . ?
C22 C32 1.425(3) . ?
N22 C42 1.153(3) . ?
C12 C42 1.427(3) . ?
C31 C41 1.522(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C21 C11 1.500(3) . ?
C51 C41 1.512(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C71 C61 1.505(3) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C81 C91 1.499(4) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
N12 C32 1.142(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
S12 Pt2 S12 180.00(4) 2 . ?
S12 Pt2 S22 89.43(2) 2 . ?
S12 Pt2 S22 90.57(2) . . ?
S12 Pt2 S22 90.57(2) 2 2 ?
S12 Pt2 S22 89.43(2) . 2 ?
S22 Pt2 S22 180.00(4) . 2 ?
S21 Pt1 S21 180.00(3) . 2_565 ?
S21 Pt1 S11 90.59(2) . 2_565 ?
S21 Pt1 S11 89.41(2) 2_565 2_565 ?
S21 Pt1 S11 89.41(2) . . ?
S21 Pt1 S11 90.59(2) 2_565 . ?
S11 Pt1 S11 180.00(4) 2_565 . ?
C22 S22 Pt2 101.50(8) . . ?
C11 S11 Pt1 101.90(7) . . ?
C12 S12 Pt2 101.66(7) . . ?
C21 S21 Pt1 103.76(7) . . ?
C11 N11 C51 121.27(17) . . ?
C11 N11 C61 121.93(17) . . ?
C51 N11 C61 116.31(16) . . ?
C21 N21 C31 121.49(18) . . ?
C21 N21 C81 120.21(19) . . ?
C31 N21 C81 118.21(18) . . ?
C12 C22 C32 120.42(19) . . ?
C12 C22 S22 122.94(16) . . ?
C32 C22 S22 116.63(17) . . ?
C22 C12 C42 119.53(19) . . ?
C22 C12 S12 123.22(16) . . ?
C42 C12 S12 117.24(17) . . ?
N21 C31 C41 111.52(18) . . ?
N21 C31 H31A 109.3 . . ?
C41 C31 H31A 109.3 . . ?
N21 C31 H31B 109.3 . . ?
C41 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
N22 C42 C12 178.0(3) . . ?
N21 C21 C11 120.35(18) . . ?
N21 C21 S21 122.36(16) . . ?
C11 C21 S21 117.29(14) . . ?
N11 C11 C21 119.36(17) . . ?
N11 C11 S11 122.79(15) . . ?
C21 C11 S11 117.82(14) . . ?
N11 C51 C41 112.14(17) . . ?
N11 C51 H51A 109.2 . . ?
C41 C51 H51A 109.2 . . ?
N11 C51 H51B 109.2 . . ?
C41 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C61 C71 H71A 109.5 . . ?
C61 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C61 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C51 C41 C31 110.13(17) . . ?
C51 C41 H41A 109.6 . . ?
C31 C41 H41A 109.6 . . ?
C51 C41 H41B 109.6 . . ?
C31 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
N11 C61 C71 111.30(18) . . ?
N11 C61 H61A 109.4 . . ?
C71 C61 H61A 109.4 . . ?
N11 C61 H61B 109.4 . . ?
C71 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
N21 C81 C91 112.2(2) . . ?
N21 C81 H81A 109.2 . . ?
C91 C81 H81A 109.2 . . ?
N21 C81 H81B 109.2 . . ?
C91 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C81 C91 H91A 109.5 . . ?
C81 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C81 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N12 C32 C22 178.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 940438'