# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Michel Fourmigue'
"Fr\'ed\'eric Barri\`ere"
'Fran\,cois Bergamini'
'YounJung Jung.'
'Su-Kyung Lee.'
'Dong-Young Noh.'
'Kyong-Soon Shin.'

_publ_contact_author_name        'Dr Marc Fourmigue '
_publ_contact_author_email       MARC.FOURMIGUE@UNIV-RENNES1.FR

_publ_section_title              
;
Redox bifunctionality in Pt(II) dithiolene
complex of a tetrathiafulvalene diphosphine ligand
;

# Attachment 'P2Ptdmit_100K.cif'

data_P2Ptdmit
_database_code_depnum_ccdc_archive 'CCDC 696367'

_audit_creation_date             2007-07-20T17:46:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_common            '(o-P2)Pt(dmit), CHCl3'

_chemical_name_systematic        
;
3,4-dimethyl-3',4'-bis(diphenylphosphino)tetrathiafulvalene, platinum(II)
1,3-dithiole-2-thione-4,5-dithiolate, chloroform solvate
;
_chemical_formula_sum            'C36 H27 Cl3 P2 Pt S9'
_chemical_formula_moiety         'C35 H26 P2 Pt S9, C H Cl3'
_chemical_formula_weight         1111.5

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   10.2717(6)
_cell_length_b                   26.2907(17)
_cell_length_c                   15.3070(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.911(3)
_cell_angle_gamma                90
_cell_volume                     4103.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5536
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.54

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.610013
_exptl_absorpt_correction_T_max  1.0

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

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_type       'by SAINT Bruker-AXS'
_diffrn_orient_matrix_ub_11      -0.21291E-1
_diffrn_orient_matrix_ub_12      0.367013E-1
_diffrn_orient_matrix_ub_13      0.79336E-2
_diffrn_orient_matrix_ub_21      -0.4064E-2
_diffrn_orient_matrix_ub_22      -0.60987E-2
_diffrn_orient_matrix_ub_23      0.640995E-1
_diffrn_orient_matrix_ub_31      0.956418E-1
_diffrn_orient_matrix_ub_32      0.7911E-2
_diffrn_orient_matrix_ub_33      0.126094E-1
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_number            38291
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.4
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             9441
_reflns_number_gt                8019
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART, 2006'
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0247P)^2^+3.2577P] 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_number_reflns         9441
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.068
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.122

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.508321(11) 0.114983(5) 0.272948(9) 0.01390(4) Uani 1 1 d . . .
P1 P 0.29527(8) 0.13264(4) 0.27989(6) 0.01470(18) Uani 1 1 d . . .
P2 P 0.55004(8) 0.19812(3) 0.29424(6) 0.01475(18) Uani 1 1 d . . .
S1 S -0.01294(8) 0.32753(4) 0.38384(7) 0.0227(2) Uani 1 1 d . . .
S2 S 0.22404(9) 0.38997(4) 0.38971(6) 0.02152(19) Uani 1 1 d . . .
S3 S 0.13464(8) 0.23382(4) 0.29720(6) 0.02113(19) Uani 1 1 d . . .
S4 S 0.37813(8) 0.29577(3) 0.30783(6) 0.02031(19) Uani 1 1 d . . .
S5 S 0.46643(8) 0.02922(3) 0.24418(6) 0.01822(18) Uani 1 1 d . . .
S6 S 0.73139(8) 0.10110(4) 0.27651(7) 0.0221(2) Uani 1 1 d . . .
S7 S 0.65309(8) -0.05655(3) 0.21425(6) 0.02078(19) Uani 1 1 d . . .
S8 S 0.88308(8) 0.00622(4) 0.24780(7) 0.0226(2) Uani 1 1 d . . .
S9 S 0.91473(9) -0.10022(4) 0.18898(7) 0.0295(2) Uani 1 1 d . . .
C1 C -0.1120(4) 0.38522(18) 0.5113(3) 0.0335(10) Uani 1 1 d . . .
H1A H -0.0956 0.4133 0.5513 0.05 Uiso 1 1 calc R . .
H1B H -0.1244 0.3548 0.5439 0.05 Uiso 1 1 calc R . .
H1C H -0.1894 0.392 0.4713 0.05 Uiso 1 1 calc R . .
C2 C 0.1487(4) 0.45311(18) 0.5197(3) 0.0369(11) Uani 1 1 d . . .
H2A H 0.0784 0.4616 0.5531 0.055 Uiso 1 1 calc R . .
H2B H 0.1651 0.4812 0.4825 0.055 Uiso 1 1 calc R . .
H2C H 0.2264 0.4459 0.5591 0.055 Uiso 1 1 calc R . .
C3 C 0.0026(4) 0.37849(15) 0.4606(2) 0.0228(8) Uani 1 1 d . . .
C4 C 0.1112(3) 0.40689(15) 0.4636(2) 0.0221(8) Uani 1 1 d . . .
C5 C 0.1492(3) 0.33151(14) 0.3597(2) 0.0189(7) Uani 1 1 d . . .
C6 C 0.2111(3) 0.29287(14) 0.3260(2) 0.0180(7) Uani 1 1 d . . .
C7 C 0.2859(3) 0.20196(13) 0.2924(2) 0.0173(7) Uani 1 1 d . . .
C8 C 0.3922(3) 0.22931(14) 0.2983(2) 0.0188(7) Uani 1 1 d . . .
C9 C 0.6262(3) 0.00646(13) 0.2436(2) 0.0170(7) Uani 1 1 d . . .
C10 C 0.7343(3) 0.03591(14) 0.2571(2) 0.0172(7) Uani 1 1 d . . .
C11 C 0.8218(3) -0.05288(14) 0.2157(2) 0.0208(8) Uani 1 1 d . . .
C20 C 0.2225(3) 0.10665(13) 0.3729(2) 0.0166(7) Uani 1 1 d . . .
C21 C 0.0872(3) 0.10778(14) 0.3741(3) 0.0217(8) Uani 1 1 d . . .
H21 H 0.033 0.1209 0.3264 0.026 Uiso 1 1 calc R . .
C22 C 0.0334(4) 0.08926(17) 0.4468(3) 0.0290(9) Uani 1 1 d . . .
H22 H -0.0569 0.0903 0.4478 0.035 Uiso 1 1 calc R . .
C23 C 0.1137(4) 0.06910(18) 0.5179(3) 0.0327(10) Uani 1 1 d . . .
H23 H 0.0769 0.0565 0.5661 0.039 Uiso 1 1 calc R . .
C24 C 0.2482(4) 0.06765(17) 0.5172(3) 0.0317(10) Uani 1 1 d . . .
H24 H 0.3019 0.0539 0.5646 0.038 Uiso 1 1 calc R . .
C25 C 0.3026(3) 0.08692(16) 0.4447(2) 0.0238(8) Uani 1 1 d . . .
H25 H 0.3931 0.0866 0.4444 0.029 Uiso 1 1 calc R . .
C30 C 0.1819(3) 0.11574(14) 0.1845(2) 0.0169(7) Uani 1 1 d . . .
C31 C 0.1522(3) 0.06416(15) 0.1716(3) 0.0219(8) Uani 1 1 d . . .
H31 H 0.184 0.0405 0.214 0.026 Uiso 1 1 calc R . .
C32 C 0.0749(3) 0.04820(16) 0.0953(3) 0.0274(9) Uani 1 1 d . . .
H32 H 0.0566 0.0138 0.0861 0.033 Uiso 1 1 calc R . .
C33 C 0.0261(4) 0.08354(18) 0.0342(3) 0.0315(10) Uani 1 1 d . . .
H33 H -0.0263 0.073 -0.0164 0.038 Uiso 1 1 calc R . .
C34 C 0.0541(4) 0.13493(18) 0.0468(3) 0.0308(9) Uani 1 1 d . . .
H34 H 0.0202 0.1586 0.005 0.037 Uiso 1 1 calc R . .
C35 C 0.1324(3) 0.15078(16) 0.1215(3) 0.0260(8) Uani 1 1 d . . .
H35 H 0.152 0.1851 0.1296 0.031 Uiso 1 1 calc R . .
C40 C 0.6299(3) 0.23157(13) 0.2112(2) 0.0162(7) Uani 1 1 d . . .
C41 C 0.6472(3) 0.20859(15) 0.1320(2) 0.0224(8) Uani 1 1 d . . .
H41 H 0.6202 0.1752 0.1211 0.027 Uiso 1 1 calc R . .
C42 C 0.7051(4) 0.23570(16) 0.0690(3) 0.0272(9) Uani 1 1 d . . .
H42 H 0.7185 0.22 0.0164 0.033 Uiso 1 1 calc R . .
C43 C 0.7427(4) 0.28549(17) 0.0835(3) 0.0333(10) Uani 1 1 d . . .
H43 H 0.7785 0.3036 0.0399 0.04 Uiso 1 1 calc R . .
C44 C 0.7273(4) 0.30879(16) 0.1629(3) 0.0307(9) Uani 1 1 d . . .
H44 H 0.7538 0.3423 0.1729 0.037 Uiso 1 1 calc R . .
C45 C 0.6722(4) 0.28180(15) 0.2278(3) 0.0253(8) Uani 1 1 d . . .
H45 H 0.6635 0.297 0.2816 0.03 Uiso 1 1 calc R . .
C50 C 0.6465(3) 0.21192(14) 0.3982(2) 0.0190(7) Uani 1 1 d . . .
C51 C 0.7820(4) 0.21195(16) 0.4036(3) 0.0279(9) Uani 1 1 d . . .
H51 H 0.8229 0.2103 0.3527 0.034 Uiso 1 1 calc R . .
C52 C 0.8572(5) 0.21441(17) 0.4858(3) 0.0410(12) Uani 1 1 d . . .
H52 H 0.9482 0.2148 0.4893 0.049 Uiso 1 1 calc R . .
C53 C 0.7991(5) 0.21628(18) 0.5599(3) 0.0498(14) Uani 1 1 d . . .
H53 H 0.8504 0.2173 0.6143 0.06 Uiso 1 1 calc R . .
C54 C 0.6632(5) 0.21669(17) 0.5562(3) 0.0433(12) Uani 1 1 d . . .
H54 H 0.624 0.2185 0.6078 0.052 Uiso 1 1 calc R . .
C55 C 0.5862(4) 0.21438(15) 0.4752(3) 0.0309(9) Uani 1 1 d . . .
H55 H 0.4952 0.2145 0.4722 0.037 Uiso 1 1 calc R . .
C60 C 0.6688(4) 0.05890(19) 0.6045(3) 0.0351(11) Uani 1 1 d . . .
H60 H 0.6428 0.0234 0.6117 0.042 Uiso 1 1 calc R A 1
Cl1 Cl 0.5545(5) 0.10096(19) 0.6473(3) 0.0276(9) Uani 0.72(3) 1 d P B 1
Cl2 Cl 0.6760(5) 0.0725(2) 0.4926(4) 0.0255(9) Uani 0.72(3) 1 d P B 1
Cl3 Cl 0.8253(3) 0.0710(3) 0.6673(2) 0.0365(10) Uani 0.72(3) 1 d P B 1
Cl4 Cl 0.8239(8) 0.0445(17) 0.6514(17) 0.079(9) Uani 0.28(3) 1 d P B 2
Cl5 Cl 0.6682(19) 0.0607(12) 0.4867(15) 0.065(5) Uani 0.28(3) 1 d P B 2
Cl6 Cl 0.580(3) 0.1032(7) 0.6428(13) 0.065(5) Uani 0.28(3) 1 d P B 2

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 0.01066(6) 0.01501(7) 0.01625(7) -0.00143(6) 0.00250(5) -0.00152(5)
P1 0.0112(4) 0.0161(4) 0.0171(4) -0.0009(4) 0.0025(3) -0.0018(4)
P2 0.0121(4) 0.0163(4) 0.0162(4) -0.0026(4) 0.0035(3) -0.0031(4)
S1 0.0158(4) 0.0219(5) 0.0309(5) 0.0000(4) 0.0045(4) 0.0024(4)
S2 0.0200(4) 0.0221(5) 0.0232(5) -0.0052(4) 0.0053(4) -0.0008(4)
S3 0.0141(4) 0.0191(5) 0.0308(5) -0.0032(4) 0.0049(4) -0.0001(4)
S4 0.0176(4) 0.0157(4) 0.0288(5) -0.0040(4) 0.0075(4) -0.0015(4)
S5 0.0127(4) 0.0166(4) 0.0259(5) -0.0012(4) 0.0044(3) -0.0021(3)
S6 0.0111(4) 0.0180(5) 0.0368(6) -0.0030(4) 0.0015(4) -0.0018(4)
S7 0.0184(4) 0.0163(4) 0.0281(5) -0.0018(4) 0.0045(4) -0.0003(4)
S8 0.0138(4) 0.0202(5) 0.0341(5) 0.0005(4) 0.0035(4) 0.0021(4)
S9 0.0250(5) 0.0233(5) 0.0408(6) -0.0030(5) 0.0067(4) 0.0078(4)
C1 0.0244(19) 0.049(3) 0.028(2) 0.001(2) 0.0082(17) 0.013(2)
C2 0.029(2) 0.049(3) 0.033(2) -0.021(2) 0.0040(18) 0.007(2)
C3 0.0214(17) 0.030(2) 0.0165(18) 0.0005(16) 0.0022(14) 0.0062(16)
C4 0.0214(17) 0.024(2) 0.0201(19) -0.0041(16) 0.0006(14) 0.0090(16)
C5 0.0176(16) 0.0228(19) 0.0160(17) 0.0027(15) 0.0004(14) 0.0029(15)
C6 0.0189(16) 0.0163(18) 0.0190(18) -0.0026(15) 0.0034(14) -0.0050(15)
C7 0.0221(17) 0.0168(18) 0.0141(17) 0.0026(14) 0.0070(14) 0.0112(15)
C8 0.0226(17) 0.0183(18) 0.0153(18) -0.0034(15) 0.0007(14) 0.0091(15)
C9 0.0190(16) 0.0159(17) 0.0166(17) -0.0004(14) 0.0045(13) 0.0016(15)
C10 0.0135(15) 0.0181(18) 0.0198(18) 0.0011(15) 0.0009(13) 0.0002(14)
C11 0.0220(17) 0.0199(19) 0.0207(19) 0.0048(16) 0.0035(15) 0.0008(16)
C20 0.0164(16) 0.0151(18) 0.0187(18) -0.0007(14) 0.0037(14) -0.0020(14)
C21 0.0151(16) 0.027(2) 0.0230(19) 0.0033(16) 0.0029(14) -0.0016(15)
C22 0.0185(17) 0.041(3) 0.029(2) 0.0039(19) 0.0100(16) -0.0021(18)
C23 0.029(2) 0.047(3) 0.024(2) 0.009(2) 0.0122(17) -0.004(2)
C24 0.0240(19) 0.047(3) 0.024(2) 0.010(2) 0.0032(16) 0.0034(19)
C25 0.0140(16) 0.036(2) 0.0219(19) -0.0025(17) 0.0028(14) -0.0005(16)
C30 0.0108(14) 0.0219(18) 0.0185(18) -0.0016(15) 0.0043(13) -0.0004(14)
C31 0.0141(16) 0.026(2) 0.026(2) 0.0006(17) 0.0021(14) -0.0034(15)
C32 0.0215(18) 0.032(2) 0.028(2) -0.0099(18) 0.0028(16) -0.0074(17)
C33 0.0211(18) 0.053(3) 0.019(2) -0.009(2) -0.0059(15) -0.005(2)
C34 0.031(2) 0.040(2) 0.021(2) 0.0027(19) -0.0027(17) 0.006(2)
C35 0.0221(17) 0.032(2) 0.024(2) 0.0015(18) 0.0043(15) 0.0014(17)
C40 0.0117(15) 0.0189(18) 0.0185(18) -0.0012(15) 0.0042(13) -0.0030(14)
C41 0.0175(16) 0.028(2) 0.0215(19) -0.0055(17) 0.0006(14) -0.0058(16)
C42 0.028(2) 0.037(2) 0.0165(19) -0.0019(17) 0.0060(16) -0.0038(19)
C43 0.028(2) 0.042(3) 0.031(2) 0.007(2) 0.0105(17) -0.006(2)
C44 0.035(2) 0.023(2) 0.036(2) 0.0013(18) 0.0136(19) -0.0107(18)
C45 0.0285(19) 0.024(2) 0.025(2) -0.0015(17) 0.0106(16) -0.0029(17)
C50 0.0234(17) 0.0164(18) 0.0163(18) -0.0002(15) -0.0012(14) -0.0031(15)
C51 0.0243(19) 0.028(2) 0.029(2) -0.0031(18) -0.0048(16) -0.0026(17)
C52 0.042(2) 0.033(3) 0.041(3) 0.003(2) -0.020(2) -0.011(2)
C53 0.082(4) 0.032(3) 0.027(3) 0.003(2) -0.029(3) -0.016(3)
C54 0.085(4) 0.026(2) 0.018(2) -0.0003(18) 0.006(2) -0.008(3)
C55 0.043(2) 0.024(2) 0.027(2) -0.0007(18) 0.0086(18) -0.0044(19)
C60 0.0243(19) 0.054(3) 0.027(2) 0.013(2) 0.0051(17) 0.004(2)
Cl1 0.0199(13) 0.0398(15) 0.0245(13) 0.0042(10) 0.0083(10) -0.0011(11)
Cl2 0.0207(12) 0.0375(15) 0.0189(12) 0.0040(10) 0.0048(8) 0.0024(10)
Cl3 0.0221(8) 0.059(2) 0.0267(10) 0.0047(12) -0.0022(6) 0.0058(11)
Cl4 0.025(2) 0.15(2) 0.065(8) 0.070(12) 0.000(3) 0.000(5)
Cl5 0.061(7) 0.096(13) 0.040(6) 0.026(7) 0.014(5) 0.030(6)
Cl6 0.070(10) 0.081(7) 0.048(5) 0.005(4) 0.027(6) -0.024(6)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.2436(9) . ?
Pt1 P1 2.2521(8) . ?
Pt1 S6 2.3144(8) . ?
Pt1 S5 2.3276(9) . ?
P1 C30 1.810(4) . ?
P1 C20 1.819(4) . ?
P1 C7 1.836(4) . ?
P2 C50 1.807(4) . ?
P2 C40 1.820(3) . ?
P2 C8 1.824(3) . ?
S1 C5 1.753(3) . ?
S1 C3 1.776(4) . ?
S2 C5 1.755(4) . ?
S2 C4 1.770(4) . ?
S3 C6 1.772(4) . ?
S3 C7 1.775(3) . ?
S4 C8 1.761(4) . ?
S4 C6 1.772(3) . ?
S5 C9 1.748(3) . ?
S6 C10 1.740(4) . ?
S7 C11 1.733(4) . ?
S7 C9 1.747(4) . ?
S8 C11 1.726(4) . ?
S8 C10 1.737(3) . ?
S9 C11 1.650(4) . ?
C1 C3 1.497(5) . ?
C2 C4 1.511(5) . ?
C3 C4 1.338(5) . ?
C5 C6 1.334(5) . ?
C7 C8 1.302(5) . ?
C9 C10 1.350(5) . ?
C20 C21 1.393(4) . ?
C20 C25 1.391(5) . ?
C21 C22 1.388(5) . ?
C22 C23 1.389(6) . ?
C23 C24 1.383(5) . ?
C24 C25 1.396(5) . ?
C30 C35 1.385(5) . ?
C30 C31 1.399(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.370(6) . ?
C33 C34 1.390(6) . ?
C34 C35 1.381(5) . ?
C40 C41 1.385(5) . ?
C40 C45 1.404(5) . ?
C41 C42 1.389(5) . ?
C42 C43 1.375(6) . ?
C43 C44 1.387(6) . ?
C44 C45 1.395(5) . ?
C50 C51 1.385(5) . ?
C50 C55 1.397(5) . ?
C51 C52 1.396(6) . ?
C52 C53 1.345(7) . ?
C53 C54 1.390(7) . ?
C54 C55 1.390(6) . ?
C60 Cl6 1.63(2) . ?
C60 Cl4 1.709(9) . ?
C60 Cl2 1.760(8) . ?
C60 Cl1 1.793(6) . ?
C60 Cl5 1.80(2) . ?
C60 Cl3 1.800(5) . ?

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 87.82(3) . . ?
P2 Pt1 S6 88.79(3) . . ?
P1 Pt1 S6 175.08(3) . . ?
P2 Pt1 S5 177.40(3) . . ?
P1 Pt1 S5 92.87(3) . . ?
S6 Pt1 S5 90.67(3) . . ?
C30 P1 C20 104.75(16) . . ?
C30 P1 C7 106.91(17) . . ?
C20 P1 C7 105.05(16) . . ?
C30 P1 Pt1 116.47(11) . . ?
C20 P1 Pt1 116.90(12) . . ?
C7 P1 Pt1 105.84(11) . . ?
C50 P2 C40 105.81(16) . . ?
C50 P2 C8 105.95(16) . . ?
C40 P2 C8 106.46(17) . . ?
C50 P2 Pt1 113.48(12) . . ?
C40 P2 Pt1 117.63(12) . . ?
C8 P2 Pt1 106.73(12) . . ?
C5 S1 C3 94.73(17) . . ?
C5 S2 C4 95.04(18) . . ?
C6 S3 C7 93.42(17) . . ?
C8 S4 C6 93.51(17) . . ?
C9 S5 Pt1 100.39(12) . . ?
C10 S6 Pt1 100.87(11) . . ?
C11 S7 C9 97.64(17) . . ?
C11 S8 C10 97.69(17) . . ?
C4 C3 C1 128.4(4) . . ?
C4 C3 S1 116.8(3) . . ?
C1 C3 S1 114.7(3) . . ?
C3 C4 C2 128.5(3) . . ?
C3 C4 S2 116.4(3) . . ?
C2 C4 S2 115.1(3) . . ?
C6 C5 S1 123.0(3) . . ?
C6 C5 S2 123.7(3) . . ?
S1 C5 S2 113.2(2) . . ?
C5 C6 S4 122.9(3) . . ?
C5 C6 S3 123.1(3) . . ?
S4 C6 S3 114.04(19) . . ?
C8 C7 S3 117.9(3) . . ?
C8 C7 P1 120.1(3) . . ?
S3 C7 P1 122.0(2) . . ?
C7 C8 S4 118.5(3) . . ?
C7 C8 P2 119.4(3) . . ?
S4 C8 P2 122.1(2) . . ?
C10 C9 S5 124.0(3) . . ?
C10 C9 S7 115.5(3) . . ?
S5 C9 S7 120.3(2) . . ?
C9 C10 S8 116.5(3) . . ?
C9 C10 S6 124.1(3) . . ?
S8 C10 S6 119.34(19) . . ?
S9 C11 S8 123.2(2) . . ?
S9 C11 S7 124.2(2) . . ?
S8 C11 S7 112.6(2) . . ?
C21 C20 C25 119.6(3) . . ?
C21 C20 P1 120.5(3) . . ?
C25 C20 P1 119.9(3) . . ?
C22 C21 C20 119.8(3) . . ?
C23 C22 C21 120.3(3) . . ?
C24 C23 C22 120.3(4) . . ?
C23 C24 C25 119.4(4) . . ?
C20 C25 C24 120.5(3) . . ?
C35 C30 C31 119.4(3) . . ?
C35 C30 P1 123.0(3) . . ?
C31 C30 P1 117.4(3) . . ?
C32 C31 C30 120.1(4) . . ?
C33 C32 C31 119.5(4) . . ?
C32 C33 C34 120.8(4) . . ?
C35 C34 C33 119.9(4) . . ?
C34 C35 C30 120.3(4) . . ?
C41 C40 C45 119.9(3) . . ?
C41 C40 P2 121.1(3) . . ?
C45 C40 P2 119.0(3) . . ?
C40 C41 C42 119.7(4) . . ?
C43 C42 C41 120.8(4) . . ?
C42 C43 C44 120.1(4) . . ?
C43 C44 C45 119.9(4) . . ?
C44 C45 C40 119.6(4) . . ?
C51 C50 C55 119.6(4) . . ?
C51 C50 P2 119.6(3) . . ?
C55 C50 P2 120.0(3) . . ?
C50 C51 C52 119.8(4) . . ?
C53 C52 C51 120.6(4) . . ?
C52 C53 C54 120.7(4) . . ?
C53 C54 C55 119.8(4) . . ?
C54 C55 C50 119.5(4) . . ?
Cl6 C60 Cl4 122.6(14) . . ?
Cl6 C60 Cl2 107.2(7) . . ?
Cl4 C60 Cl2 107.9(7) . . ?
Cl6 C60 Cl1 8.0(10) . . ?
Cl4 C60 Cl1 126.9(16) . . ?
Cl2 C60 Cl1 109.7(3) . . ?
Cl6 C60 Cl5 114.0(11) . . ?
Cl4 C60 Cl5 108.4(11) . . ?
Cl2 C60 Cl5 10.6(11) . . ?
Cl1 C60 Cl5 115.2(8) . . ?
Cl6 C60 Cl3 100.4(8) . . ?
Cl4 C60 Cl3 24.1(15) . . ?
Cl2 C60 Cl3 110.1(3) . . ?
Cl1 C60 Cl3 106.1(3) . . ?
Cl5 C60 Cl3 115.1(8) . . ?