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

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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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#  from this site to visualise CIF-encoded structures and 
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data_shelx

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H68.50 N20 O16.25 Pt4 S4'
_chemical_formula_weight         1902.17

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'
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           Tetragonal
_symmetry_space_group_name_H-M   I41/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   14.476(6)
_cell_length_b                   14.476(6)
_cell_length_c                   28.023(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5872(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      2.11
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3626
_exptl_absorpt_coefficient_mu    9.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3885
_exptl_absorpt_correction_T_max  0.5103
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(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 P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30653
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.87
_reflns_number_total             3500
_reflns_number_gt                3093
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0736P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3500
_refine_ls_number_parameters     202
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.132
_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 0.442937(19) 0.648910(19) 0.072245(9) 0.03020(14) Uani 1 1 d . . .
S1 S 0.54715(13) 0.58775(13) 0.12303(6) 0.0340(4) Uani 1 1 d . . .
N1 N 0.3707(4) 0.6840(4) 0.0111(2) 0.0334(13) Uani 1 1 d . . .
N2 N 0.5620(5) 0.5983(5) -0.0591(2) 0.0448(17) Uani 1 1 d . . .
H2A H 0.6165 0.5735 -0.0538 0.054 Uiso 1 1 calc R . .
H2B H 0.5433 0.6082 -0.0886 0.054 Uiso 1 1 calc R . .
N3 N 0.5298(5) 0.6088(4) 0.0224(2) 0.0359(14) Uani 1 1 d . . .
N4 N 0.6171(4) 0.5738(4) 0.0316(2) 0.0402(15) Uani 1 1 d . . .
N5 N 0.7164(5) 0.5415(5) 0.0936(3) 0.0529(19) Uani 1 1 d . . .
C1 C 0.2871(5) 0.7215(6) 0.0097(3) 0.0424(19) Uani 1 1 d . . .
H1 H 0.2575 0.7388 0.0386 0.051 Uiso 1 1 calc R . .
C2 C 0.2424(7) 0.7357(6) -0.0337(4) 0.056(2) Uani 1 1 d . . .
H2 H 0.1819 0.7611 -0.0340 0.067 Uiso 1 1 calc R . .
C3 C 0.2842(7) 0.7135(6) -0.0759(3) 0.048(2) Uani 1 1 d . . .
H3 H 0.2549 0.7251 -0.1056 0.058 Uiso 1 1 calc R . .
C4 C 0.3720(7) 0.6731(6) -0.0736(3) 0.047(2) Uani 1 1 d . . .
H4 H 0.4030 0.6546 -0.1019 0.057 Uiso 1 1 calc R . .
C5 C 0.4139(6) 0.6602(5) -0.0283(3) 0.0370(17) Uani 1 1 d . . .
C6 C 0.5072(6) 0.6212(5) -0.0222(3) 0.0371(17) Uani 1 1 d . . .
C7 C 0.6344(5) 0.5667(6) 0.0765(3) 0.0386(18) Uani 1 1 d . . .
C8 C 0.7929(6) 0.5204(7) 0.0596(3) 0.064(3) Uani 1 1 d . . .
H8A H 0.7721 0.4738 0.0366 0.097 Uiso 1 1 calc R . .
H8B H 0.8462 0.4966 0.0774 0.097 Uiso 1 1 calc R . .
H8C H 0.8105 0.5768 0.0426 0.097 Uiso 1 1 calc R . .
O1 O 0.5392(5) 0.1456(4) 0.1623(2) 0.0607(18) Uani 1 1 d . . .
O2 O 0.3518(4) 0.1807(4) 0.20404(18) 0.0494(15) Uani 1 1 d . . .
O3 O 0.2274(5) 0.0261(6) 0.1858(2) 0.085(3) Uani 1 1 d . . .
O4 O 0.1495(13) 0.2121(12) 0.1924(6) 0.078(5) Uani 0.50 1 d PU A 1
O4' O 0.088(5) 0.253(5) 0.185(2) 0.078(19) Uani 0.13 1 d PU B 2
O5 O 0.128(4) 0.250(3) 0.2059(18) 0.038(11) Uani 0.13 1 d PU C 3
O6 O 0.0931(14) 0.1345(15) 0.1349(7) 0.043(5) Uani 0.25 1 d PU D 4
O7 O 0.0000 0.2500 0.1250 0.044(9) Uani 0.25 4 d SPU E 5

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
Pt1 0.02925(19) 0.02783(19) 0.0335(2) -0.00291(10) 0.00098(10) -0.00196(10)
S1 0.0338(9) 0.0307(9) 0.0376(10) -0.0042(7) -0.0026(8) -0.0001(7)
N1 0.036(3) 0.034(3) 0.030(3) -0.002(3) -0.007(3) -0.005(3)
N2 0.053(4) 0.036(4) 0.045(4) -0.003(3) 0.007(3) -0.008(3)
N3 0.042(4) 0.024(3) 0.042(4) -0.008(3) 0.007(3) -0.006(3)
N4 0.034(4) 0.039(4) 0.048(4) -0.011(3) -0.002(3) -0.005(3)
N5 0.038(4) 0.051(5) 0.070(5) -0.021(4) 0.007(4) 0.004(3)
C1 0.040(5) 0.043(5) 0.044(5) 0.000(4) -0.004(4) 0.001(4)
C2 0.055(6) 0.048(5) 0.064(6) 0.005(4) -0.010(5) -0.006(4)
C3 0.052(6) 0.047(5) 0.046(5) 0.001(4) -0.010(4) -0.014(4)
C4 0.055(6) 0.042(5) 0.045(5) 0.000(3) -0.007(4) -0.010(4)
C5 0.042(4) 0.030(4) 0.039(4) -0.001(3) 0.002(3) -0.006(3)
C6 0.047(5) 0.028(4) 0.036(4) 0.001(3) 0.000(3) -0.013(3)
C7 0.028(4) 0.041(5) 0.046(5) -0.010(3) 0.003(3) -0.003(3)
C8 0.042(5) 0.069(7) 0.082(8) -0.032(6) -0.001(5) 0.004(5)
O1 0.074(5) 0.057(4) 0.052(4) 0.014(3) -0.022(3) -0.006(4)
O2 0.052(4) 0.060(4) 0.036(3) 0.014(3) 0.002(3) 0.002(3)
O3 0.065(5) 0.139(8) 0.050(4) 0.019(4) 0.035(3) 0.035(5)
O4 0.080(9) 0.081(9) 0.073(8) 0.010(7) 0.007(7) -0.021(7)
O4' 0.08(2) 0.08(2) 0.08(2) 0.000(10) -0.002(10) -0.004(10)
O5 0.039(14) 0.032(13) 0.043(14) -0.005(9) 0.002(9) 0.008(9)
O6 0.037(8) 0.049(9) 0.042(8) 0.006(7) 0.014(7) -0.014(7)
O7 0.045(10) 0.045(10) 0.042(12) 0.000 0.000 0.000

_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 N3 1.968(6) . ?
Pt1 N1 2.071(6) . ?
Pt1 S1 2.255(2) . ?
Pt1 S1 2.2978(19) 14_565 ?
S1 C7 1.840(8) . ?
S1 Pt1 2.2978(19) 12_766 ?
N1 C5 1.315(10) . ?
N1 C1 1.327(9) . ?
N2 C6 1.345(10) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 C6 1.305(10) . ?
N3 N4 1.386(9) . ?
N4 C7 1.286(10) . ?
N5 C7 1.331(10) . ?
N5 C8 1.492(11) . ?
C1 C2 1.392(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.474(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
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
N3 Pt1 N1 78.9(3) . . ?
N3 Pt1 S1 84.5(2) . . ?
N1 Pt1 S1 163.02(18) . . ?
N3 Pt1 S1 176.2(2) . 14_565 ?
N1 Pt1 S1 97.73(18) . 14_565 ?
S1 Pt1 S1 98.95(5) . 14_565 ?
C7 S1 Pt1 94.4(3) . . ?
C7 S1 Pt1 110.4(3) . 12_766 ?
Pt1 S1 Pt1 112.85(8) . 12_766 ?
C5 N1 C1 121.1(7) . . ?
C5 N1 Pt1 113.0(5) . . ?
C1 N1 Pt1 125.8(6) . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C6 N3 N4 117.3(6) . . ?
C6 N3 Pt1 118.6(6) . . ?
N4 N3 Pt1 123.9(5) . . ?
C7 N4 N3 112.9(7) . . ?
C7 N5 C8 119.3(8) . . ?
N1 C1 C2 120.7(9) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 121.0(10) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 117.4(9) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C3 C4 C5 119.0(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.9(8) . . ?
N1 C5 C6 116.0(7) . . ?
C4 C5 C6 123.1(8) . . ?
N3 C6 N2 123.7(8) . . ?
N3 C6 C5 113.2(7) . . ?
N2 C6 C5 123.1(7) . . ?
N4 C7 N5 123.2(8) . . ?
N4 C7 S1 123.1(6) . . ?
N5 C7 S1 113.8(6) . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
N3 Pt1 S1 C7 7.9(3) . . . . ?
N1 Pt1 S1 C7 20.4(6) . . . . ?
S1 Pt1 S1 C7 -170.6(3) 14_565 . . . ?
N3 Pt1 S1 Pt1 122.25(18) . . . 12_766 ?
N1 Pt1 S1 Pt1 134.8(6) . . . 12_766 ?
S1 Pt1 S1 Pt1 -56.24(7) 14_565 . . 12_766 ?
N3 Pt1 N1 C5 2.6(5) . . . . ?
S1 Pt1 N1 C5 -10.2(10) . . . . ?
S1 Pt1 N1 C5 -179.2(5) 14_565 . . . ?
N3 Pt1 N1 C1 178.6(6) . . . . ?
S1 Pt1 N1 C1 165.8(5) . . . . ?
S1 Pt1 N1 C1 -3.1(6) 14_565 . . . ?
N1 Pt1 N3 C6 0.7(5) . . . . ?
S1 Pt1 N3 C6 176.9(5) . . . . ?
S1 Pt1 N3 C6 -26(3) 14_565 . . . ?
N1 Pt1 N3 N4 175.9(6) . . . . ?
S1 Pt1 N3 N4 -7.8(5) . . . . ?
S1 Pt1 N3 N4 149(3) 14_565 . . . ?
C6 N3 N4 C7 177.9(7) . . . . ?
Pt1 N3 N4 C7 2.6(9) . . . . ?
C5 N1 C1 C2 0.7(11) . . . . ?
Pt1 N1 C1 C2 -175.0(6) . . . . ?
N1 C1 C2 C3 -1.6(13) . . . . ?
C1 C2 C3 C4 2.3(13) . . . . ?
C2 C3 C4 C5 -2.1(12) . . . . ?
C1 N1 C5 C4 -0.5(11) . . . . ?
Pt1 N1 C5 C4 175.7(6) . . . . ?
C1 N1 C5 C6 178.7(6) . . . . ?
Pt1 N1 C5 C6 -5.1(8) . . . . ?
C3 C4 C5 N1 1.3(12) . . . . ?
C3 C4 C5 C6 -177.9(7) . . . . ?
N4 N3 C6 N2 3.0(10) . . . . ?
Pt1 N3 C6 N2 178.5(5) . . . . ?
N4 N3 C6 C5 -179.0(6) . . . . ?
Pt1 N3 C6 C5 -3.4(8) . . . . ?
N1 C5 C6 N3 5.7(9) . . . . ?
C4 C5 C6 N3 -175.1(7) . . . . ?
N1 C5 C6 N2 -176.2(7) . . . . ?
C4 C5 C6 N2 3.0(11) . . . . ?
N3 N4 C7 N5 -174.7(7) . . . . ?
N3 N4 C7 S1 6.9(9) . . . . ?
C8 N5 C7 N4 0.2(12) . . . . ?
C8 N5 C7 S1 178.7(6) . . . . ?
Pt1 S1 C7 N4 -10.9(7) . . . . ?
Pt1 S1 C7 N4 -127.3(6) 12_766 . . . ?
Pt1 S1 C7 N5 170.6(6) . . . . ?
Pt1 S1 C7 N5 54.2(7) 12_766 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B O1 0.88 2.14 2.990(9) 163.0 15
N2 H2A O3 0.88 2.44 3.291(12) 162.1 4_554

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.068
_refine_diff_density_min         -2.648
_refine_diff_density_rms         0.488

_database_code_depnum_ccdc_archive 'CCDC 922876'