# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Greg Grant'
_publ_contact_author_email       GREG-GRANT@UTC.EDU

_publ_section_title              
;
Thiacrown PtII Complexes with Group
15 Donor Ligands: Pentacoordination in Pt(II) Complexes
;
loop_
_publ_author_name
'Greg Grant'
'Desiree A. Benefield'
'D.G.Van Derveer'

# Attachment 'Structure1_Edit.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 730838'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Pt(9S3)(AsPh3)2)(PF6)2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H48 As2 F12 N2 O4 P2 Pt S3'
_chemical_formula_weight         1399.89

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'
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'
As As 0.0499 2.0058 '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'
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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.604(2)
_cell_length_b                   39.260(8)
_cell_length_c                   12.614(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.48(3)
_cell_angle_gamma                90.00
_cell_volume                     5035.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_absorpt_coefficient_mu    4.367
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.2386
_exptl_absorpt_correction_T_max  0.5800
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26762
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.05
_reflns_number_total             8712
_reflns_number_gt                6768
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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^)+(0.0300P)^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         8712
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.173
_refine_ls_shift/su_mean         0.002

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 0.50683(2) 0.631839(8) 0.23690(2) 0.02383(10) Uani 1 1 d . . .
As1 As 0.32455(7) 0.62144(2) 0.30867(6) 0.02257(18) Uani 1 1 d . . .
As2 As 0.49140(7) 0.57704(2) 0.15115(6) 0.02425(19) Uani 1 1 d . . .
S1 S 0.67903(17) 0.64063(6) 0.16028(15) 0.0311(5) Uani 1 1 d . . .
S2 S 0.6326(2) 0.66456(6) 0.39854(16) 0.0369(5) Uani 1 1 d . . .
S3 S 0.41999(19) 0.69080(6) 0.15804(19) 0.0423(5) Uani 1 1 d . . .
C1 C 0.8002(7) 0.6660(2) 0.2620(6) 0.041(2) Uani 1 1 d . . .
H1A H 0.8867 0.6603 0.2578 0.049 Uiso 1 1 calc R . .
H1B H 0.7856 0.6897 0.2441 0.049 Uiso 1 1 calc R . .
C2 C 0.7938(7) 0.6602(2) 0.3781(6) 0.038(2) Uani 1 1 d . . .
H2A H 0.8522 0.6760 0.4260 0.046 Uiso 1 1 calc R . .
H2B H 0.8259 0.6377 0.4005 0.046 Uiso 1 1 calc R . .
C3 C 0.6011(8) 0.7090(2) 0.3638(7) 0.049(2) Uani 1 1 d . . .
H3A H 0.6082 0.7214 0.4308 0.059 Uiso 1 1 calc R . .
H3B H 0.6686 0.7172 0.3334 0.059 Uiso 1 1 calc R . .
C4 C 0.4692(8) 0.7168(2) 0.2832(7) 0.053(3) Uani 1 1 d . . .
H4A H 0.4696 0.7403 0.2613 0.063 Uiso 1 1 calc R . .
H4B H 0.4032 0.7146 0.3214 0.063 Uiso 1 1 calc R . .
C5 C 0.5432(7) 0.7025(2) 0.0888(6) 0.042(2) Uani 1 1 d . . .
H5A H 0.5022 0.7160 0.0248 0.050 Uiso 1 1 calc R . .
H5B H 0.6096 0.7162 0.1378 0.050 Uiso 1 1 calc R . .
C6 C 0.6076(8) 0.6716(2) 0.0535(6) 0.043(2) Uani 1 1 d . . .
H6A H 0.6756 0.6795 0.0230 0.051 Uiso 1 1 calc R . .
H6B H 0.5430 0.6603 -0.0046 0.051 Uiso 1 1 calc R . .
C7 C 0.1686(7) 0.60855(19) 0.1938(6) 0.0264(17) Uani 1 1 d . . .
C8 C 0.0817(7) 0.5832(2) 0.2058(6) 0.035(2) Uani 1 1 d . . .
H8 H 0.0984 0.5707 0.2738 0.041 Uiso 1 1 calc R . .
C9 C -0.0282(7) 0.5762(2) 0.1198(6) 0.0317(19) Uani 1 1 d . . .
H9 H -0.0892 0.5592 0.1292 0.038 Uiso 1 1 calc R . .
C10 C -0.0520(7) 0.5930(2) 0.0210(6) 0.037(2) Uani 1 1 d . . .
H10 H -0.1277 0.5871 -0.0388 0.045 Uiso 1 1 calc R . .
C11 C 0.0336(7) 0.6188(2) 0.0064(6) 0.0328(19) Uani 1 1 d . . .
H11 H 0.0159 0.6311 -0.0621 0.039 Uiso 1 1 calc R . .
C12 C 0.1442(7) 0.6262(2) 0.0929(6) 0.0288(18) Uani 1 1 d . . .
H12 H 0.2044 0.6434 0.0839 0.035 Uiso 1 1 calc R . .
C13 C 0.2704(6) 0.6606(2) 0.3752(5) 0.0262(17) Uani 1 1 d . . .
C14 C 0.3437(7) 0.6687(2) 0.4856(6) 0.034(2) Uani 1 1 d . . .
H14 H 0.4135 0.6540 0.5259 0.041 Uiso 1 1 calc R . .
C15 C 0.3124(7) 0.6980(2) 0.5336(6) 0.042(2) Uani 1 1 d . . .
H15 H 0.3612 0.7038 0.6079 0.050 Uiso 1 1 calc R . .
C16 C 0.2123(8) 0.7190(2) 0.4765(6) 0.041(2) Uani 1 1 d . . .
H16 H 0.1934 0.7395 0.5105 0.049 Uiso 1 1 calc R . .
C17 C 0.1386(7) 0.7107(2) 0.3704(6) 0.039(2) Uani 1 1 d . . .
H17 H 0.0662 0.7249 0.3321 0.047 Uiso 1 1 calc R . .
C18 C 0.1695(7) 0.68183(19) 0.3196(6) 0.0285(18) Uani 1 1 d . . .
H18 H 0.1203 0.6766 0.2450 0.034 Uiso 1 1 calc R . .
C19 C 0.3572(7) 0.58813(19) 0.4252(5) 0.0260(17) Uani 1 1 d . . .
C20 C 0.2581(7) 0.5790(2) 0.4714(6) 0.0321(19) Uani 1 1 d . . .
H20 H 0.1751 0.5906 0.4504 0.038 Uiso 1 1 calc R . .
C21 C 0.2799(8) 0.5528(2) 0.5484(6) 0.041(2) Uani 1 1 d . . .
H21 H 0.2112 0.5460 0.5797 0.049 Uiso 1 1 calc R . .
C22 C 0.4012(9) 0.5364(2) 0.5804(6) 0.049(2) Uani 1 1 d . . .
H22 H 0.4147 0.5174 0.6303 0.059 Uiso 1 1 calc R . .
C23 C 0.5022(8) 0.5476(2) 0.5399(6) 0.041(2) Uani 1 1 d . . .
H23 H 0.5879 0.5376 0.5665 0.049 Uiso 1 1 calc R . .
C24 C 0.4805(7) 0.5732(2) 0.4613(5) 0.033(2) Uani 1 1 d . . .
H24 H 0.5502 0.5805 0.4319 0.040 Uiso 1 1 calc R . .
C25 C 0.4860(7) 0.58300(19) -0.0013(6) 0.0284(18) Uani 1 1 d . . .
C26 C 0.3838(7) 0.6022(2) -0.0685(6) 0.0337(19) Uani 1 1 d . . .
H26 H 0.3174 0.6114 -0.0384 0.040 Uiso 1 1 calc R . .
C27 C 0.3769(8) 0.6082(2) -0.1773(6) 0.039(2) Uani 1 1 d . . .
H27 H 0.3030 0.6202 -0.2242 0.047 Uiso 1 1 calc R . .
C28 C 0.4774(8) 0.5969(2) -0.2191(6) 0.040(2) Uani 1 1 d . . .
H28 H 0.4753 0.6021 -0.2939 0.048 Uiso 1 1 calc R . .
C29 C 0.5796(7) 0.5781(2) -0.1539(6) 0.039(2) Uani 1 1 d . . .
H29 H 0.6477 0.5699 -0.1837 0.046 Uiso 1 1 calc R . .
C30 C 0.5843(7) 0.5711(2) -0.0449(6) 0.0326(19) Uani 1 1 d . . .
H30 H 0.6557 0.5579 0.0005 0.039 Uiso 1 1 calc R . .
C31 C 0.6448(6) 0.54883(19) 0.2151(6) 0.0257(17) Uani 1 1 d . . .
C32 C 0.7460(6) 0.5611(2) 0.3035(5) 0.0283(18) Uani 1 1 d . . .
H32 H 0.7392 0.5833 0.3333 0.034 Uiso 1 1 calc R . .
C33 C 0.8557(7) 0.5413(2) 0.3479(6) 0.034(2) Uani 1 1 d . . .
H33 H 0.9261 0.5499 0.4077 0.041 Uiso 1 1 calc R . .
C34 C 0.8645(7) 0.5095(2) 0.3072(6) 0.039(2) Uani 1 1 d . . .
H34 H 0.9416 0.4960 0.3383 0.047 Uiso 1 1 calc R . .
C35 C 0.7651(7) 0.4967(2) 0.2226(6) 0.0343(19) Uani 1 1 d . . .
H35 H 0.7723 0.4742 0.1952 0.041 Uiso 1 1 calc R . .
C36 C 0.6531(7) 0.5161(2) 0.1759(6) 0.0344(19) Uani 1 1 d . . .
H36 H 0.5825 0.5069 0.1174 0.041 Uiso 1 1 calc R . .
C37 C 0.3535(6) 0.54386(19) 0.1445(6) 0.0279(17) Uani 1 1 d . . .
C38 C 0.3536(7) 0.5257(2) 0.2374(6) 0.0317(19) Uani 1 1 d . . .
H38 H 0.4187 0.5304 0.3061 0.038 Uiso 1 1 calc R . .
C39 C 0.2600(6) 0.5004(2) 0.2329(6) 0.035(2) Uani 1 1 d . . .
H39 H 0.2599 0.4880 0.2985 0.042 Uiso 1 1 calc R . .
C40 C 0.1680(7) 0.4932(2) 0.1346(6) 0.037(2) Uani 1 1 d . . .
H40 H 0.1041 0.4756 0.1311 0.045 Uiso 1 1 calc R . .
C41 C 0.1677(7) 0.5112(2) 0.0415(6) 0.038(2) Uani 1 1 d . . .
H41 H 0.1041 0.5058 -0.0275 0.045 Uiso 1 1 calc R . .
C42 C 0.2583(7) 0.5371(2) 0.0456(6) 0.0328(19) Uani 1 1 d . . .
H42 H 0.2552 0.5502 -0.0194 0.039 Uiso 1 1 calc R . .
C43 C 0.1140(8) 0.8039(2) 0.2453(7) 0.055(3) Uani 1 1 d . . .
H43A H 0.1286 0.7919 0.1835 0.082 Uiso 1 1 calc R . .
H43B H 0.0894 0.8270 0.2244 0.082 Uiso 1 1 calc R . .
H43C H 0.0448 0.7929 0.2678 0.082 Uiso 1 1 calc R . .
N1 N 0.2346(8) 0.8036(2) 0.3371(6) 0.0469(19) Uani 1 1 d . . .
O1 O 0.2462(7) 0.82538(19) 0.4067(5) 0.077(2) Uani 1 1 d . . .
O2 O 0.3159(7) 0.7820(2) 0.3402(6) 0.082(2) Uani 1 1 d . . .
C44 C 0.7500(9) 0.8298(3) 0.2419(9) 0.102(5) Uani 1 1 d . . .
H44A H 0.7787 0.8285 0.1764 0.153 Uiso 1 1 calc R . .
H44B H 0.8203 0.8229 0.3047 0.153 Uiso 1 1 calc R . .
H44C H 0.7252 0.8529 0.2522 0.153 Uiso 1 1 calc R . .
N2 N 0.6374(7) 0.8074(2) 0.2304(7) 0.054(2) Uani 1 1 d . . .
O3 O 0.5565(7) 0.8152(2) 0.2774(6) 0.089(3) Uani 1 1 d . . .
O4 O 0.6265(8) 0.7816(2) 0.1760(6) 0.087(3) Uani 1 1 d . . .
P1 P -0.0790(2) 0.58732(6) 0.65538(18) 0.0368(5) Uani 1 1 d . . .
F1 F -0.0321(5) 0.62432(15) 0.6994(5) 0.0760(18) Uani 1 1 d . . .
F2 F -0.1257(5) 0.55017(14) 0.6125(4) 0.0629(15) Uani 1 1 d . . .
F3 F -0.1667(5) 0.58580(14) 0.7378(4) 0.0619(16) Uani 1 1 d . . .
F4 F -0.2001(5) 0.60265(16) 0.5643(4) 0.0747(18) Uani 1 1 d . . .
F5 F 0.0401(6) 0.57142(18) 0.7463(5) 0.104(2) Uani 1 1 d . . .
F6 F 0.0058(6) 0.58922(17) 0.5703(5) 0.091(2) Uani 1 1 d . . .
P2 P -0.0868(2) 0.72821(6) 0.02896(18) 0.0381(6) Uani 1 1 d . . .
F7 F -0.0923(4) 0.68830(13) 0.0493(4) 0.0578(14) Uani 1 1 d . . .
F8 F 0.0604(4) 0.72965(14) 0.1086(4) 0.0557(14) Uani 1 1 d . . .
F9 F -0.0815(4) 0.76824(13) 0.0107(4) 0.0617(15) Uani 1 1 d . . .
F10 F -0.1401(5) 0.73457(15) 0.1343(4) 0.0751(18) Uani 1 1 d . . .
F11 F -0.2334(4) 0.72670(14) -0.0483(4) 0.0728(18) Uani 1 1 d . . .
F12 F -0.0306(5) 0.72160(16) -0.0728(4) 0.0721(18) 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
Pt1 0.02260(17) 0.02305(19) 0.02830(19) -0.00238(13) 0.01119(13) -0.00282(12)
As1 0.0198(4) 0.0248(5) 0.0250(4) 0.0018(3) 0.0094(3) 0.0008(3)
As2 0.0234(4) 0.0244(5) 0.0266(4) -0.0025(4) 0.0099(3) -0.0013(3)
S1 0.0261(10) 0.0404(13) 0.0320(11) -0.0066(10) 0.0168(8) -0.0099(9)
S2 0.0445(12) 0.0327(13) 0.0378(12) -0.0119(10) 0.0185(9) -0.0122(10)
S3 0.0333(11) 0.0283(13) 0.0665(15) 0.0133(12) 0.0164(10) 0.0015(9)
C1 0.024(4) 0.047(6) 0.053(5) -0.005(5) 0.012(4) -0.006(4)
C2 0.034(4) 0.037(6) 0.044(5) -0.010(4) 0.011(4) -0.015(4)
C3 0.063(6) 0.020(5) 0.075(6) -0.013(5) 0.035(5) -0.010(4)
C4 0.060(6) 0.020(5) 0.092(7) -0.009(5) 0.044(5) 0.000(4)
C5 0.032(4) 0.039(6) 0.051(5) 0.026(5) 0.008(4) -0.010(4)
C6 0.044(5) 0.058(7) 0.030(5) -0.003(4) 0.017(4) -0.022(5)
C7 0.028(4) 0.023(4) 0.030(4) -0.001(4) 0.010(3) 0.000(3)
C8 0.029(4) 0.045(6) 0.030(4) 0.008(4) 0.009(3) 0.007(4)
C9 0.024(4) 0.039(5) 0.032(4) 0.001(4) 0.009(3) -0.006(4)
C10 0.023(4) 0.053(6) 0.036(5) -0.016(4) 0.011(3) -0.004(4)
C11 0.037(5) 0.032(5) 0.026(4) 0.004(4) 0.004(3) 0.004(4)
C12 0.029(4) 0.030(5) 0.030(4) 0.013(4) 0.013(3) 0.006(3)
C13 0.029(4) 0.030(5) 0.022(4) 0.005(4) 0.011(3) 0.007(3)
C14 0.038(4) 0.034(5) 0.036(5) -0.002(4) 0.019(4) 0.007(4)
C15 0.037(5) 0.053(7) 0.036(5) -0.006(5) 0.010(4) 0.008(4)
C16 0.046(5) 0.031(5) 0.051(5) -0.005(4) 0.022(4) 0.007(4)
C17 0.031(4) 0.048(6) 0.041(5) 0.002(4) 0.013(4) 0.010(4)
C18 0.028(4) 0.024(5) 0.035(4) 0.002(4) 0.011(3) 0.004(3)
C19 0.035(4) 0.022(4) 0.025(4) -0.002(3) 0.016(3) 0.007(3)
C20 0.027(4) 0.038(5) 0.029(4) 0.002(4) 0.004(3) -0.006(4)
C21 0.051(5) 0.043(6) 0.034(5) 0.009(4) 0.020(4) -0.011(4)
C22 0.071(7) 0.042(6) 0.033(5) 0.008(4) 0.011(4) 0.002(5)
C23 0.038(5) 0.039(6) 0.046(5) 0.002(4) 0.013(4) 0.015(4)
C24 0.036(4) 0.048(6) 0.021(4) -0.002(4) 0.016(3) 0.000(4)
C25 0.035(4) 0.020(4) 0.032(4) -0.004(4) 0.013(3) -0.002(3)
C26 0.039(5) 0.033(5) 0.032(4) 0.002(4) 0.016(3) 0.004(4)
C27 0.038(5) 0.044(6) 0.036(5) 0.000(4) 0.011(4) 0.007(4)
C28 0.048(5) 0.044(6) 0.024(4) 0.003(4) 0.007(4) -0.004(4)
C29 0.038(5) 0.045(6) 0.035(5) -0.007(4) 0.014(4) 0.000(4)
C30 0.025(4) 0.041(6) 0.029(4) 0.000(4) 0.004(3) -0.003(4)
C31 0.027(4) 0.023(4) 0.033(4) 0.008(4) 0.018(3) 0.007(3)
C32 0.021(4) 0.035(5) 0.028(4) 0.000(4) 0.005(3) -0.001(3)
C33 0.028(4) 0.043(6) 0.034(4) 0.001(4) 0.013(3) 0.000(4)
C34 0.031(4) 0.049(6) 0.041(5) 0.009(5) 0.016(4) 0.016(4)
C35 0.051(5) 0.026(5) 0.033(4) 0.001(4) 0.023(4) 0.012(4)
C36 0.037(5) 0.035(5) 0.035(4) -0.002(4) 0.015(3) -0.006(4)
C37 0.028(4) 0.022(5) 0.037(4) -0.002(4) 0.013(3) -0.007(3)
C38 0.028(4) 0.032(5) 0.035(4) -0.004(4) 0.008(3) -0.001(4)
C39 0.023(4) 0.045(6) 0.035(4) 0.013(4) 0.005(3) 0.001(4)
C40 0.037(5) 0.024(5) 0.049(5) 0.010(4) 0.010(4) 0.000(4)
C41 0.029(4) 0.043(6) 0.036(5) -0.003(4) 0.001(3) -0.009(4)
C42 0.032(4) 0.038(5) 0.030(4) 0.003(4) 0.011(3) -0.002(4)
C43 0.058(6) 0.054(7) 0.053(6) 0.002(5) 0.018(5) 0.006(5)
N1 0.064(5) 0.027(5) 0.050(5) -0.005(4) 0.017(4) -0.010(4)
O1 0.111(6) 0.056(5) 0.063(5) -0.024(4) 0.022(4) -0.016(4)
O2 0.062(5) 0.083(7) 0.097(6) -0.006(5) 0.015(4) 0.018(4)
C44 0.056(7) 0.098(11) 0.132(11) 0.054(9) -0.004(7) -0.032(7)
N2 0.043(5) 0.045(6) 0.067(6) 0.014(5) 0.007(4) -0.005(4)
O3 0.058(5) 0.124(8) 0.082(5) -0.029(5) 0.015(4) -0.004(5)
O4 0.109(6) 0.045(5) 0.108(6) -0.021(5) 0.032(5) 0.004(4)
P1 0.0346(12) 0.0388(15) 0.0416(13) -0.0023(11) 0.0182(10) 0.0001(10)
F1 0.079(4) 0.053(4) 0.105(5) -0.029(4) 0.041(3) -0.020(3)
F2 0.079(4) 0.043(4) 0.080(4) -0.009(3) 0.042(3) -0.009(3)
F3 0.075(4) 0.077(5) 0.052(3) 0.000(3) 0.046(3) 0.007(3)
F4 0.076(4) 0.084(5) 0.055(3) 0.025(3) 0.003(3) 0.015(3)
F5 0.071(4) 0.105(6) 0.107(5) -0.016(4) -0.021(3) 0.048(4)
F6 0.096(5) 0.094(6) 0.118(5) -0.044(4) 0.086(4) -0.042(4)
P2 0.0314(12) 0.0313(14) 0.0535(14) 0.0141(12) 0.0153(10) -0.0010(10)
F7 0.049(3) 0.034(3) 0.095(4) 0.017(3) 0.029(3) 0.001(2)
F8 0.038(3) 0.061(4) 0.060(3) 0.016(3) 0.001(2) -0.007(2)
F9 0.046(3) 0.034(3) 0.098(4) 0.022(3) 0.010(3) -0.008(2)
F10 0.085(4) 0.066(5) 0.097(4) -0.005(4) 0.063(3) -0.013(3)
F11 0.026(3) 0.057(4) 0.114(4) 0.029(4) -0.013(3) -0.006(2)
F12 0.087(4) 0.089(5) 0.053(3) -0.013(3) 0.042(3) -0.030(3)

_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 S1 2.3214(18) . ?
Pt1 As1 2.3907(9) . ?
Pt1 As2 2.3926(9) . ?
Pt1 S2 2.458(2) . ?
Pt1 S3 2.584(2) . ?
As1 C13 1.915(7) . ?
As1 C19 1.924(7) . ?
As1 C7 1.931(7) . ?
As2 C25 1.921(7) . ?
As2 C37 1.942(7) . ?
As2 C31 1.944(7) . ?
S1 C6 1.814(8) . ?
S1 C1 1.831(7) . ?
S2 C3 1.806(8) . ?
S2 C2 1.808(7) . ?
S3 C5 1.824(7) . ?
S3 C4 1.828(8) . ?
C1 C2 1.503(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 C4 1.510(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C5 C6 1.519(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C7 C8 1.394(10) . ?
C7 C12 1.407(9) . ?
C8 C9 1.376(9) . ?
C8 H8 0.9600 . ?
C9 C10 1.369(10) . ?
C9 H9 0.9600 . ?
C10 C11 1.407(10) . ?
C10 H10 0.9600 . ?
C11 C12 1.387(10) . ?
C11 H11 0.9600 . ?
C12 H12 0.9600 . ?
C13 C18 1.381(9) . ?
C13 C14 1.425(9) . ?
C14 C15 1.386(10) . ?
C14 H14 0.9600 . ?
C15 C16 1.375(10) . ?
C15 H15 0.9600 . ?
C16 C17 1.384(10) . ?
C16 H16 0.9600 . ?
C17 C18 1.386(10) . ?
C17 H17 0.9600 . ?
C18 H18 0.9600 . ?
C19 C24 1.386(9) . ?
C19 C20 1.387(9) . ?
C20 C21 1.387(10) . ?
C20 H20 0.9600 . ?
C21 C22 1.391(11) . ?
C21 H21 0.9600 . ?
C22 C23 1.382(11) . ?
C22 H22 0.9600 . ?
C23 C24 1.384(10) . ?
C23 H23 0.9600 . ?
C24 H24 0.9600 . ?
C25 C30 1.390(9) . ?
C25 C26 1.393(10) . ?
C26 C27 1.374(10) . ?
C26 H26 0.9600 . ?
C27 C28 1.390(10) . ?
C27 H27 0.9600 . ?
C28 C29 1.373(10) . ?
C28 H28 0.9600 . ?
C29 C30 1.390(9) . ?
C29 H29 0.9600 . ?
C30 H30 0.9600 . ?
C31 C36 1.389(10) . ?
C31 C32 1.395(9) . ?
C32 C33 1.380(10) . ?
C32 H32 0.9600 . ?
C33 C34 1.362(11) . ?
C33 H33 0.9600 . ?
C34 C35 1.366(10) . ?
C34 H34 0.9600 . ?
C35 C36 1.393(10) . ?
C35 H35 0.9600 . ?
C36 H36 0.9600 . ?
C37 C38 1.372(9) . ?
C37 C42 1.390(9) . ?
C38 C39 1.393(10) . ?
C38 H38 0.9600 . ?
C39 C40 1.373(10) . ?
C39 H39 0.9600 . ?
C40 C41 1.370(10) . ?
C40 H40 0.9600 . ?
C41 C42 1.391(10) . ?
C41 H41 0.9600 . ?
C42 H42 0.9600 . ?
C43 N1 1.462(10) . ?
C43 H43A 0.9599 . ?
C43 H43B 0.9599 . ?
C43 H43C 0.9599 . ?
N1 O2 1.200(9) . ?
N1 O1 1.207(9) . ?
C44 N2 1.457(11) . ?
C44 H44A 0.9599 . ?
C44 H44B 0.9599 . ?
C44 H44C 0.9599 . ?
N2 O3 1.213(9) . ?
N2 O4 1.213(10) . ?
P1 F5 1.574(6) . ?
P1 F4 1.579(5) . ?
P1 F3 1.580(4) . ?
P1 F1 1.584(6) . ?
P1 F6 1.585(5) . ?
P1 F2 1.585(5) . ?
P2 F12 1.582(5) . ?
P2 F11 1.584(5) . ?
P2 F7 1.591(5) . ?
P2 F9 1.592(5) . ?
P2 F8 1.600(5) . ?
P2 F10 1.604(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
S1 Pt1 As1 177.49(5) . . ?
S1 Pt1 As2 84.63(6) . . ?
As1 Pt1 As2 93.37(3) . . ?
S1 Pt1 S2 87.82(7) . . ?
As1 Pt1 S2 94.69(5) . . ?
As2 Pt1 S2 142.78(6) . . ?
S1 Pt1 S3 86.73(7) . . ?
As1 Pt1 S3 93.48(5) . . ?
As2 Pt1 S3 131.32(6) . . ?
S2 Pt1 S3 84.33(8) . . ?
C13 As1 C19 102.8(3) . . ?
C13 As1 C7 103.8(3) . . ?
C19 As1 C7 109.0(3) . . ?
C13 As1 Pt1 113.8(2) . . ?
C19 As1 Pt1 114.6(2) . . ?
C7 As1 Pt1 111.9(2) . . ?
C25 As2 C37 103.3(3) . . ?
C25 As2 C31 105.6(3) . . ?
C37 As2 C31 99.6(3) . . ?
C25 As2 Pt1 108.8(2) . . ?
C37 As2 Pt1 125.2(2) . . ?
C31 As2 Pt1 112.5(2) . . ?
C6 S1 C1 102.6(4) . . ?
C6 S1 Pt1 101.4(3) . . ?
C1 S1 Pt1 105.5(2) . . ?
C3 S2 C2 100.0(4) . . ?
C3 S2 Pt1 106.5(3) . . ?
C2 S2 Pt1 98.3(2) . . ?
C5 S3 C4 101.8(4) . . ?
C5 S3 Pt1 100.6(3) . . ?
C4 S3 Pt1 100.7(3) . . ?
C2 C1 S1 112.6(5) . . ?
C2 C1 H1A 109.1 . . ?
S1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
S1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 S2 115.5(5) . . ?
C1 C2 H2A 108.4 . . ?
S2 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
S2 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 S2 115.6(6) . . ?
C4 C3 H3A 108.4 . . ?
S2 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
S2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 S3 116.8(6) . . ?
C3 C4 H4A 108.1 . . ?
S3 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
S3 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C6 C5 S3 112.5(6) . . ?
C6 C5 H5A 109.1 . . ?
S3 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
S3 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 S1 116.5(5) . . ?
C5 C6 H6A 108.2 . . ?
S1 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
S1 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 C12 119.5(7) . . ?
C8 C7 As1 123.9(6) . . ?
C12 C7 As1 116.6(6) . . ?
C9 C8 C7 119.7(7) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 121.2(7) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.4(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 118.7(7) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C7 120.5(7) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 119.4(7) . . ?
C18 C13 As1 123.2(5) . . ?
C14 C13 As1 117.3(5) . . ?
C15 C14 C13 118.7(7) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 121.0(8) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.4(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.8(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.6(7) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C24 C19 C20 120.6(7) . . ?
C24 C19 As1 119.2(5) . . ?
C20 C19 As1 120.3(6) . . ?
C19 C20 C21 119.4(7) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.2(8) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.7(8) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.4(8) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.5(7) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C30 C25 C26 118.8(7) . . ?
C30 C25 As2 122.8(6) . . ?
C26 C25 As2 118.2(5) . . ?
C27 C26 C25 120.9(7) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.6(7) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.3(7) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.0(7) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.3(7) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C36 C31 C32 119.5(7) . . ?
C36 C31 As2 120.6(6) . . ?
C32 C31 As2 119.9(6) . . ?
C33 C32 C31 119.9(7) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.8(7) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 120.4(8) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.2(7) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C42 119.5(7) . . ?
C38 C37 As2 119.6(5) . . ?
C42 C37 As2 120.8(5) . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 120.0(7) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 119.7(7) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.8(7) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 119.4(7) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 N1 O1 123.5(9) . . ?
O2 N1 C43 119.4(8) . . ?
O1 N1 C43 117.1(8) . . ?
N2 C44 H44A 109.5 . . ?
N2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 N2 O4 121.4(9) . . ?
O3 N2 C44 118.3(10) . . ?
O4 N2 C44 120.4(10) . . ?
F5 P1 F4 178.9(4) . . ?
F5 P1 F3 90.4(3) . . ?
F4 P1 F3 89.1(3) . . ?
F5 P1 F1 90.1(4) . . ?
F4 P1 F1 90.9(3) . . ?
F3 P1 F1 89.4(3) . . ?
F5 P1 F6 91.1(4) . . ?
F4 P1 F6 89.4(3) . . ?
F3 P1 F6 178.5(4) . . ?
F1 P1 F6 90.7(3) . . ?
F5 P1 F2 89.5(4) . . ?
F4 P1 F2 89.5(3) . . ?
F3 P1 F2 90.3(3) . . ?
F1 P1 F2 179.5(3) . . ?
F6 P1 F2 89.7(3) . . ?
F12 P2 F11 91.4(3) . . ?
F12 P2 F7 90.5(3) . . ?
F11 P2 F7 89.3(3) . . ?
F12 P2 F9 90.5(3) . . ?
F11 P2 F9 91.0(3) . . ?
F7 P2 F9 179.0(3) . . ?
F12 P2 F8 89.4(3) . . ?
F11 P2 F8 179.1(3) . . ?
F7 P2 F8 90.4(3) . . ?
F9 P2 F8 89.3(3) . . ?
F12 P2 F10 178.5(4) . . ?
F11 P2 F10 90.0(3) . . ?
F7 P2 F10 89.0(3) . . ?
F9 P2 F10 90.0(3) . . ?
F8 P2 F10 89.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.551
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.160


data_pt9s3sbph32
_database_code_depnum_ccdc_archive 'CCDC 730839'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Pt(9S3)(SbPH3)2)(PF6)2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H48 F12 N2 O4 P2 Pt S3 Sb2'
_chemical_formula_weight         1493.55

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'
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'
Sb Sb -0.5866 1.5461 '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'
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'

_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                   12.893(3)
_cell_length_b                   13.110(3)
_cell_length_c                   15.374(3)
_cell_angle_alpha                93.67(3)
_cell_angle_beta                 93.94(3)
_cell_angle_gamma                91.84(3)
_cell_volume                     2585.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    9578
_cell_measurement_theta_min      2.9940
_cell_measurement_theta_max      26.7225

_exptl_crystal_description       chip
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    4.005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3951
_exptl_absorpt_correction_T_max  0.4670
_exptl_absorpt_process_details   'Jacobson, R., (1998)'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC8S Mercury CCD
;
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measurement_method       omega
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
Number of images: 260
Slice: -40.0000 - 90.0000
Image width: 0.5000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 0.0000
XTD: 27.6419
2theta: 0.8134
scan:
Number of images: 280
Slice: -60.0000 - 80.0000
Image width: 0.5000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 27.6419
2theta: 0.8134

;
_diffrn_measurement_device_details 
;
AFC8: Eulerian 3 circle
;
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23669
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         26.71
_reflns_number_total             10830
_reflns_number_gt                9559
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC,2001)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2001)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2001)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick,2008)'

_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^)+(0.0332P)^2^+4.3404P] 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     SHELXL
_refine_ls_extinction_coef       0.00117(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         10830
_refine_ls_number_parameters     634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.224540(12) 0.225105(12) 0.214214(10) 0.01808(6) Uani 1 1 d . . .
Sb1 Sb 0.32711(2) 0.33445(2) 0.334827(18) 0.01963(7) Uani 1 1 d . . .
Sb2 Sb 0.12068(2) 0.14013(2) 0.326390(19) 0.02030(7) Uani 1 1 d . . .
S1 S 0.07288(9) 0.26101(9) 0.11038(8) 0.0271(2) Uani 1 1 d . . .
S4 S 0.23306(9) 0.06221(8) 0.12794(7) 0.0243(2) Uani 1 1 d . . .
S7 S 0.33248(8) 0.29839(8) 0.11891(7) 0.0218(2) Uani 1 1 d . . .
C2 C 0.0728(4) 0.1534(4) 0.0293(3) 0.0328(11) Uani 1 1 d . . .
H2A H 0.0034 0.1420 0.0027 0.039 Uiso 1 1 calc R . .
H2B H 0.1167 0.1716 -0.0157 0.039 Uiso 1 1 calc R . .
C3 C 0.1088(4) 0.0549(4) 0.0639(3) 0.0316(11) Uani 1 1 d . . .
H3A H 0.1133 0.0058 0.0154 0.038 Uiso 1 1 calc R . .
H3B H 0.0567 0.0293 0.0995 0.038 Uiso 1 1 calc R . .
C5 C 0.3210(4) 0.0953(4) 0.0442(3) 0.0273(10) Uani 1 1 d . . .
H5A H 0.3614 0.0371 0.0300 0.033 Uiso 1 1 calc R . .
H5B H 0.2801 0.1101 -0.0077 0.033 Uiso 1 1 calc R . .
C6 C 0.3937(4) 0.1856(4) 0.0718(3) 0.0285(10) Uani 1 1 d . . .
H6A H 0.4285 0.2049 0.0218 0.034 Uiso 1 1 calc R . .
H6B H 0.4457 0.1645 0.1139 0.034 Uiso 1 1 calc R . .
C8 C 0.2470(4) 0.3354(4) 0.0279(3) 0.0311(11) Uani 1 1 d . . .
H8A H 0.2772 0.3948 0.0046 0.037 Uiso 1 1 calc R . .
H8B H 0.2429 0.2812 -0.0174 0.037 Uiso 1 1 calc R . .
C9 C 0.1373(4) 0.3588(4) 0.0522(3) 0.0315(11) Uani 1 1 d . . .
H9A H 0.0954 0.3691 -0.0004 0.038 Uiso 1 1 calc R . .
H9B H 0.1403 0.4219 0.0877 0.038 Uiso 1 1 calc R . .
C10 C 0.4890(4) 0.3180(3) 0.3226(3) 0.0237(9) Uani 1 1 d . . .
C11 C 0.5234(4) 0.2225(4) 0.2947(3) 0.0299(10) Uani 1 1 d . . .
H11 H 0.4742 0.1665 0.2799 0.036 Uiso 1 1 calc R . .
C12 C 0.6298(4) 0.2085(4) 0.2883(4) 0.0347(11) Uani 1 1 d . . .
H12 H 0.6539 0.1430 0.2685 0.042 Uiso 1 1 calc R . .
C13 C 0.7004(4) 0.2896(4) 0.3107(4) 0.0399(13) Uani 1 1 d . . .
H13 H 0.7735 0.2798 0.3072 0.048 Uiso 1 1 calc R . .
C14 C 0.6663(4) 0.3835(4) 0.3379(4) 0.0408(13) Uani 1 1 d . . .
H14 H 0.7156 0.4395 0.3524 0.049 Uiso 1 1 calc R . .
C15 C 0.5610(4) 0.3983(4) 0.3446(3) 0.0312(11) Uani 1 1 d . . .
H15 H 0.5378 0.4640 0.3645 0.037 Uiso 1 1 calc R . .
C16 C 0.3075(4) 0.4943(3) 0.3338(3) 0.0258(9) Uani 1 1 d . . .
C17 C 0.3504(4) 0.5606(4) 0.4020(4) 0.0370(12) Uani 1 1 d . . .
H17 H 0.3863 0.5342 0.4520 0.044 Uiso 1 1 calc R . .
C18 C 0.3407(5) 0.6656(4) 0.3969(5) 0.0484(16) Uani 1 1 d . . .
H18 H 0.3707 0.7117 0.4437 0.058 Uiso 1 1 calc R . .
C19 C 0.2889(5) 0.7040(4) 0.3263(4) 0.0449(14) Uani 1 1 d . . .
H19 H 0.2841 0.7766 0.3230 0.054 Uiso 1 1 calc R . .
C20 C 0.2442(6) 0.6390(5) 0.2606(4) 0.0517(16) Uani 1 1 d . . .
H20 H 0.2062 0.6658 0.2117 0.062 Uiso 1 1 calc R . .
C21 C 0.2536(5) 0.5337(4) 0.2641(4) 0.0397(13) Uani 1 1 d . . .
H21 H 0.2222 0.4883 0.2175 0.048 Uiso 1 1 calc R . .
C22 C 0.3183(4) 0.3112(3) 0.4691(3) 0.0249(9) Uani 1 1 d . . .
C23 C 0.2378(4) 0.3519(4) 0.5151(3) 0.0311(10) Uani 1 1 d . . .
H23 H 0.1856 0.3909 0.4862 0.037 Uiso 1 1 calc R . .
C24 C 0.2343(4) 0.3352(4) 0.6036(3) 0.0385(12) Uani 1 1 d . . .
H24 H 0.1790 0.3625 0.6357 0.046 Uiso 1 1 calc R . .
C25 C 0.3098(5) 0.2798(5) 0.6452(3) 0.0416(13) Uani 1 1 d . . .
H25 H 0.3066 0.2684 0.7060 0.050 Uiso 1 1 calc R . .
C26 C 0.3897(4) 0.2407(4) 0.5999(4) 0.0389(12) Uani 1 1 d . . .
H26 H 0.4425 0.2032 0.6296 0.047 Uiso 1 1 calc R . .
C27 C 0.3946(4) 0.2550(4) 0.5116(3) 0.0324(11) Uani 1 1 d . . .
H27 H 0.4497 0.2266 0.4800 0.039 Uiso 1 1 calc R . .
C28 C 0.0220(4) 0.2344(4) 0.3972(3) 0.0257(9) Uani 1 1 d . . .
C29 C 0.0119(4) 0.3357(4) 0.3784(3) 0.0284(10) Uani 1 1 d . . .
H29 H 0.0481 0.3626 0.3319 0.034 Uiso 1 1 calc R . .
C30 C -0.0501(4) 0.3981(4) 0.4266(4) 0.0356(12) Uani 1 1 d . . .
H30 H -0.0576 0.4681 0.4132 0.043 Uiso 1 1 calc R . .
C31 C -0.1011(5) 0.3600(5) 0.4937(4) 0.0453(14) Uani 1 1 d . . .
H31 H -0.1419 0.4045 0.5285 0.054 Uiso 1 1 calc R . .
C32 C -0.0945(5) 0.2588(5) 0.5119(4) 0.0519(16) Uani 1 1 d . . .
H32 H -0.1316 0.2327 0.5582 0.062 Uiso 1 1 calc R . .
C33 C -0.0337(4) 0.1945(4) 0.4626(4) 0.0372(12) Uani 1 1 d . . .
H33 H -0.0303 0.1234 0.4736 0.045 Uiso 1 1 calc R . .
C34 C 0.0145(4) 0.0217(3) 0.2757(3) 0.0257(9) Uani 1 1 d . . .
C35 C -0.0822(4) 0.0462(4) 0.2394(4) 0.0381(12) Uani 1 1 d . . .
H35 H -0.0997 0.1166 0.2366 0.046 Uiso 1 1 calc R . .
C36 C -0.1544(5) -0.0310(5) 0.2069(4) 0.0470(15) Uani 1 1 d . . .
H36 H -0.2217 -0.0140 0.1826 0.056 Uiso 1 1 calc R . .
C37 C -0.1278(5) -0.1318(5) 0.2102(4) 0.0505(16) Uani 1 1 d . . .
H37 H -0.1771 -0.1852 0.1879 0.061 Uiso 1 1 calc R . .
C38 C -0.0318(6) -0.1564(5) 0.2448(5) 0.064(2) Uani 1 1 d . . .
H38 H -0.0142 -0.2269 0.2467 0.076 Uiso 1 1 calc R . .
C39 C 0.0404(5) -0.0797(4) 0.2773(5) 0.0515(17) Uani 1 1 d . . .
H39 H 0.1080 -0.0972 0.3007 0.062 Uiso 1 1 calc R . .
C44 C 0.3700(4) -0.0373(4) 0.4354(4) 0.0392(12) Uani 1 1 d . . .
H44 H 0.4291 -0.0693 0.4122 0.047 Uiso 1 1 calc R . .
C40 C 0.2183(4) 0.0625(3) 0.4152(3) 0.0245(9) Uani 1 1 d . . .
C41 C 0.1988(4) 0.0552(4) 0.5019(3) 0.0330(11) Uani 1 1 d . . .
H41 H 0.1393 0.0866 0.5247 0.040 Uiso 1 1 calc R . .
C42 C 0.2657(5) 0.0021(5) 0.5558(4) 0.0428(13) Uani 1 1 d . . .
H42 H 0.2528 -0.0022 0.6162 0.051 Uiso 1 1 calc R . .
C43 C 0.3511(5) -0.0446(4) 0.5225(4) 0.0441(14) Uani 1 1 d . . .
H43 H 0.3970 -0.0818 0.5598 0.053 Uiso 1 1 calc R . .
C45 C 0.3037(4) 0.0159(3) 0.3819(3) 0.0289(10) Uani 1 1 d . . .
H45 H 0.3167 0.0207 0.3215 0.035 Uiso 1 1 calc R . .
P1 P 0.52275(10) 0.91049(10) 0.17374(8) 0.0282(3) Uani 1 1 d . . .
F1 F 0.5915(3) 0.9413(3) 0.2623(2) 0.0456(8) Uani 1 1 d . . .
F2 F 0.4369(3) 0.9893(3) 0.2029(2) 0.0502(9) Uani 1 1 d . . .
F3 F 0.4550(3) 0.8803(3) 0.0848(2) 0.0463(8) Uani 1 1 d . . .
F4 F 0.5795(3) 1.0008(2) 0.1274(2) 0.0467(8) Uani 1 1 d . . .
F5 F 0.6110(3) 0.8350(3) 0.1433(2) 0.0473(8) Uani 1 1 d . . .
F6 F 0.4672(3) 0.8212(3) 0.2195(3) 0.0587(10) Uani 1 1 d . . .
P2 P 0.91902(13) 0.53209(11) 0.18222(10) 0.0402(3) Uani 1 1 d . . .
F7 F 0.9533(3) 0.5901(3) 0.2747(2) 0.0578(10) Uani 1 1 d . . .
F8 F 0.8880(4) 0.4749(3) 0.0899(3) 0.0763(14) Uani 1 1 d . . .
F9 F 0.9994(4) 0.6043(3) 0.1375(3) 0.0728(12) Uani 1 1 d . . .
F10 F 1.0122(4) 0.4575(3) 0.2008(3) 0.0758(14) Uani 1 1 d . . .
F11 F 0.8429(4) 0.4629(5) 0.2286(3) 0.107(2) Uani 1 1 d . . .
F12 F 0.8368(4) 0.6164(4) 0.1646(3) 0.0900(16) Uani 1 1 d . . .
N1 N 0.7888(5) 0.2064(5) 0.0183(5) 0.0655(17) Uani 1 1 d . . .
O1 O 0.8281(5) 0.2143(6) -0.0509(5) 0.101(2) Uani 1 1 d . . .
O2 O 0.8085(5) 0.1415(4) 0.0665(5) 0.0859(18) Uani 1 1 d . . .
C46 C 0.7134(7) 0.2828(7) 0.0465(9) 0.109(4) Uani 1 1 d . . .
H46A H 0.6494 0.2483 0.0577 0.164 Uiso 1 1 calc R . .
H46B H 0.7006 0.3289 0.0012 0.164 Uiso 1 1 calc R . .
H46C H 0.7415 0.3206 0.0988 0.164 Uiso 1 1 calc R . .
N2 N 0.5229(5) 0.4195(4) 0.9108(4) 0.0503(13) Uani 1 1 d . . .
O3 O 0.4880(4) 0.3825(4) 0.9751(3) 0.0625(13) Uani 1 1 d . . .
O4 O 0.6137(4) 0.4505(4) 0.9097(4) 0.0753(16) Uani 1 1 d . . .
C47 C 0.4540(9) 0.4264(8) 0.8332(6) 0.092(3) Uani 1 1 d . . .
H47A H 0.4410 0.4969 0.8248 0.139 Uiso 1 1 calc R . .
H47B H 0.3895 0.3902 0.8399 0.139 Uiso 1 1 calc R . .
H47C H 0.4858 0.3967 0.7834 0.139 Uiso 1 1 calc R . .

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 0.01872(9) 0.02038(9) 0.01497(9) -0.00038(6) 0.00220(6) -0.00085(6)
Sb1 0.02068(14) 0.02178(14) 0.01593(14) -0.00108(10) 0.00087(11) -0.00136(10)
Sb2 0.02068(14) 0.02251(14) 0.01799(14) 0.00174(11) 0.00422(11) -0.00185(10)
S1 0.0233(6) 0.0347(6) 0.0231(6) -0.0006(5) 0.0001(5) 0.0051(4)
S4 0.0278(6) 0.0231(5) 0.0217(5) -0.0028(4) 0.0036(5) 0.0008(4)
S7 0.0220(5) 0.0255(5) 0.0175(5) -0.0002(4) 0.0039(4) -0.0078(4)
C2 0.026(2) 0.044(3) 0.026(3) -0.006(2) -0.003(2) 0.002(2)
C3 0.033(3) 0.036(2) 0.024(2) -0.014(2) 0.002(2) -0.006(2)
C5 0.029(2) 0.033(2) 0.020(2) -0.0031(18) 0.006(2) 0.0064(19)
C6 0.027(2) 0.041(3) 0.019(2) 0.0012(19) 0.011(2) 0.006(2)
C8 0.039(3) 0.035(2) 0.020(2) 0.0073(19) 0.007(2) -0.001(2)
C9 0.040(3) 0.032(2) 0.023(2) 0.0094(19) 0.002(2) 0.011(2)
C10 0.023(2) 0.030(2) 0.018(2) 0.0021(17) 0.0026(18) 0.0030(18)
C11 0.028(2) 0.031(2) 0.030(3) -0.001(2) 0.005(2) -0.0010(19)
C12 0.027(3) 0.038(3) 0.039(3) -0.004(2) 0.004(2) 0.004(2)
C13 0.021(2) 0.051(3) 0.047(3) -0.002(3) 0.003(2) -0.002(2)
C14 0.026(3) 0.043(3) 0.052(4) -0.002(3) 0.001(3) -0.009(2)
C15 0.027(2) 0.032(2) 0.034(3) -0.006(2) 0.006(2) -0.0052(19)
C16 0.026(2) 0.024(2) 0.027(2) -0.0005(18) 0.006(2) 0.0011(17)
C17 0.034(3) 0.029(2) 0.045(3) -0.012(2) -0.007(2) -0.002(2)
C18 0.037(3) 0.031(3) 0.075(5) -0.018(3) 0.004(3) -0.002(2)
C19 0.045(3) 0.026(2) 0.066(4) 0.006(3) 0.022(3) 0.002(2)
C20 0.075(5) 0.040(3) 0.043(3) 0.012(3) 0.010(3) 0.020(3)
C21 0.060(4) 0.030(3) 0.028(3) 0.000(2) -0.005(3) 0.011(2)
C22 0.027(2) 0.031(2) 0.016(2) -0.0004(17) -0.0008(19) 0.0005(18)
C23 0.029(2) 0.039(3) 0.026(2) -0.001(2) 0.004(2) 0.003(2)
C24 0.040(3) 0.051(3) 0.024(3) -0.005(2) 0.012(2) 0.001(2)
C25 0.051(3) 0.056(3) 0.018(2) 0.006(2) 0.006(2) -0.004(3)
C26 0.039(3) 0.049(3) 0.029(3) 0.014(2) -0.002(2) 0.003(2)
C27 0.029(3) 0.044(3) 0.025(2) 0.007(2) 0.000(2) 0.003(2)
C28 0.022(2) 0.032(2) 0.023(2) -0.0013(18) 0.0027(19) 0.0017(18)
C29 0.028(2) 0.031(2) 0.026(2) 0.0037(19) 0.000(2) -0.0005(19)
C30 0.034(3) 0.033(2) 0.039(3) -0.001(2) -0.002(2) 0.011(2)
C31 0.042(3) 0.046(3) 0.049(4) -0.007(3) 0.012(3) 0.017(3)
C32 0.050(4) 0.064(4) 0.048(4) 0.014(3) 0.031(3) 0.017(3)
C33 0.037(3) 0.032(3) 0.046(3) 0.011(2) 0.017(3) 0.007(2)
C34 0.029(2) 0.031(2) 0.016(2) -0.0002(17) 0.0026(19) -0.0081(18)
C35 0.025(3) 0.046(3) 0.042(3) -0.007(2) 0.003(2) -0.003(2)
C36 0.030(3) 0.067(4) 0.042(3) -0.010(3) 0.005(3) -0.010(3)
C37 0.057(4) 0.058(4) 0.033(3) -0.003(3) -0.001(3) -0.033(3)
C38 0.087(5) 0.029(3) 0.070(5) 0.004(3) -0.020(4) -0.017(3)
C39 0.061(4) 0.024(2) 0.066(4) 0.006(3) -0.022(3) -0.008(2)
C44 0.036(3) 0.040(3) 0.043(3) 0.005(2) -0.002(3) 0.008(2)
C40 0.024(2) 0.024(2) 0.026(2) 0.0060(17) 0.0016(19) -0.0029(17)
C41 0.034(3) 0.039(3) 0.026(2) 0.006(2) 0.002(2) -0.003(2)
C42 0.046(3) 0.057(3) 0.026(3) 0.016(2) 0.000(3) -0.004(3)
C43 0.041(3) 0.046(3) 0.045(3) 0.016(3) -0.009(3) 0.007(2)
C45 0.031(3) 0.029(2) 0.027(2) 0.0007(19) 0.005(2) 0.0024(19)
P1 0.0287(6) 0.0361(6) 0.0202(6) 0.0022(5) 0.0030(5) 0.0046(5)
F1 0.050(2) 0.058(2) 0.0273(16) 0.0017(14) -0.0098(15) 0.0010(16)
F2 0.0385(18) 0.069(2) 0.0434(19) -0.0122(17) 0.0092(16) 0.0192(16)
F3 0.0466(19) 0.058(2) 0.0313(17) -0.0092(15) -0.0106(15) 0.0120(16)
F4 0.056(2) 0.0458(18) 0.0406(19) 0.0125(15) 0.0126(17) -0.0016(15)
F5 0.0429(19) 0.0515(19) 0.048(2) -0.0011(16) 0.0014(16) 0.0214(15)
F6 0.060(2) 0.063(2) 0.054(2) 0.0200(18) 0.0060(19) -0.0186(18)
P2 0.0548(9) 0.0396(7) 0.0291(7) 0.0106(6) 0.0124(7) 0.0123(6)
F7 0.071(3) 0.068(2) 0.0358(19) 0.0002(17) 0.0098(18) 0.022(2)
F8 0.133(4) 0.054(2) 0.039(2) 0.0011(17) -0.006(2) -0.021(2)
F9 0.091(3) 0.084(3) 0.044(2) 0.020(2) 0.007(2) -0.026(2)
F10 0.097(3) 0.074(3) 0.060(3) 0.002(2) 0.014(2) 0.050(3)
F11 0.108(4) 0.147(5) 0.066(3) 0.044(3) 0.007(3) -0.066(4)
F12 0.094(4) 0.101(4) 0.076(3) 0.006(3) -0.013(3) 0.056(3)
N1 0.044(3) 0.056(3) 0.095(5) 0.006(4) -0.011(4) 0.003(3)
O1 0.081(5) 0.145(6) 0.079(5) 0.030(4) 0.002(4) 0.012(4)
O2 0.092(4) 0.062(3) 0.107(5) 0.023(3) 0.009(4) 0.021(3)
C46 0.073(6) 0.067(5) 0.182(12) -0.017(7) -0.016(7) 0.025(5)
N2 0.060(3) 0.043(3) 0.049(3) 0.004(2) 0.018(3) -0.004(2)
O3 0.072(3) 0.058(3) 0.062(3) 0.016(2) 0.023(3) -0.002(2)
O4 0.071(4) 0.070(3) 0.087(4) 0.003(3) 0.034(3) -0.015(3)
C47 0.123(8) 0.091(6) 0.061(5) 0.018(5) -0.013(6) -0.014(6)

_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 S7 2.3197(13) . ?
Pt1 S4 2.4505(13) . ?
Pt1 S1 2.5140(14) . ?
Pt1 Sb1 2.5386(9) . ?
Pt1 Sb2 2.5447(8) . ?
Sb1 C22 2.117(5) . ?
Sb1 C16 2.120(4) . ?
Sb1 C10 2.125(5) . ?
Sb2 C28 2.109(5) . ?
Sb2 C34 2.111(4) . ?
Sb2 C40 2.123(5) . ?
S1 C9 1.820(5) . ?
S1 C2 1.822(5) . ?
S4 C3 1.819(5) . ?
S4 C5 1.835(5) . ?
S7 C8 1.822(5) . ?
S7 C6 1.830(5) . ?
C2 C3 1.503(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C5 C6 1.507(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C8 C9 1.523(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C10 C15 1.390(6) . ?
C10 C11 1.393(6) . ?
C11 C12 1.399(7) . ?
C11 H11 0.9600 . ?
C12 C13 1.387(7) . ?
C12 H12 0.9600 . ?
C13 C14 1.371(8) . ?
C13 H13 0.9600 . ?
C14 C15 1.387(7) . ?
C14 H14 0.9600 . ?
C15 H15 0.9600 . ?
C16 C21 1.375(7) . ?
C16 C17 1.390(6) . ?
C17 C18 1.394(8) . ?
C17 H17 0.9600 . ?
C18 C19 1.367(9) . ?
C18 H18 0.9600 . ?
C19 C20 1.363(9) . ?
C19 H19 0.9600 . ?
C20 C21 1.394(7) . ?
C20 H20 0.9600 . ?
C21 H21 0.9600 . ?
C22 C23 1.396(7) . ?
C22 C27 1.399(7) . ?
C23 C24 1.396(7) . ?
C23 H23 0.9600 . ?
C24 C25 1.380(8) . ?
C24 H24 0.9600 . ?
C25 C26 1.377(8) . ?
C25 H25 0.9600 . ?
C26 C27 1.387(7) . ?
C26 H26 0.9600 . ?
C27 H27 0.9600 . ?
C28 C29 1.386(7) . ?
C28 C33 1.394(7) . ?
C29 C30 1.379(7) . ?
C29 H29 0.9600 . ?
C30 C31 1.373(9) . ?
C30 H30 0.9600 . ?
C31 C32 1.377(9) . ?
C31 H31 0.9600 . ?
C32 C33 1.393(8) . ?
C32 H32 0.9600 . ?
C33 H33 0.9600 . ?
C34 C39 1.383(7) . ?
C34 C35 1.386(7) . ?
C35 C36 1.396(8) . ?
C35 H35 0.9600 . ?
C36 C37 1.379(9) . ?
C36 H36 0.9600 . ?
C37 C38 1.370(10) . ?
C37 H37 0.9600 . ?
C38 C39 1.393(8) . ?
C38 H38 0.9600 . ?
C39 H39 0.9600 . ?
C44 C45 1.382(7) . ?
C44 C43 1.387(8) . ?
C44 H44 0.9600 . ?
C40 C41 1.381(7) . ?
C40 C45 1.388(6) . ?
C41 C42 1.388(8) . ?
C41 H41 0.9600 . ?
C42 C43 1.390(8) . ?
C42 H42 0.9600 . ?
C43 H43 0.9600 . ?
C45 H45 0.9600 . ?
P1 F6 1.580(4) . ?
P1 F3 1.592(3) . ?
P1 F1 1.595(3) . ?
P1 F4 1.603(3) . ?
P1 F2 1.605(3) . ?
P1 F5 1.606(3) . ?
P2 F11 1.555(5) . ?
P2 F12 1.580(4) . ?
P2 F8 1.582(4) . ?
P2 F10 1.595(4) . ?
P2 F7 1.596(4) . ?
P2 F9 1.600(4) . ?
N1 O2 1.186(8) . ?
N1 O1 1.217(9) . ?
N1 C46 1.484(10) . ?
C46 H46A 0.9599 . ?
C46 H46B 0.9599 . ?
C46 H46C 0.9599 . ?
N2 O4 1.229(7) . ?
N2 O3 1.234(7) . ?
N2 C47 1.448(10) . ?
C47 H47A 0.9599 . ?
C47 H47B 0.9599 . ?
C47 H47C 0.9599 . ?

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
S7 Pt1 S4 88.43(4) . . ?
S7 Pt1 S1 87.96(4) . . ?
S4 Pt1 S1 86.11(5) . . ?
S7 Pt1 Sb1 86.37(3) . . ?
S4 Pt1 Sb1 140.63(3) . . ?
S1 Pt1 Sb1 132.57(3) . . ?
S7 Pt1 Sb2 174.91(3) . . ?
S4 Pt1 Sb2 91.26(4) . . ?
S1 Pt1 Sb2 97.09(4) . . ?
Sb1 Pt1 Sb2 90.65(2) . . ?
C22 Sb1 C16 101.30(18) . . ?
C22 Sb1 C10 100.42(18) . . ?
C16 Sb1 C10 104.04(18) . . ?
C22 Sb1 Pt1 123.10(13) . . ?
C16 Sb1 Pt1 115.89(13) . . ?
C10 Sb1 Pt1 109.60(12) . . ?
C28 Sb2 C34 100.73(18) . . ?
C28 Sb2 C40 109.25(18) . . ?
C34 Sb2 C40 101.70(18) . . ?
C28 Sb2 Pt1 116.61(13) . . ?
C34 Sb2 Pt1 115.48(13) . . ?
C40 Sb2 Pt1 111.62(13) . . ?
C9 S1 C2 99.8(2) . . ?
C9 S1 Pt1 97.59(17) . . ?
C2 S1 Pt1 102.18(16) . . ?
C3 S4 C5 100.6(2) . . ?
C3 S4 Pt1 102.23(15) . . ?
C5 S4 Pt1 102.26(15) . . ?
C8 S7 C6 102.6(2) . . ?
C8 S7 Pt1 105.78(17) . . ?
C6 S7 Pt1 101.33(16) . . ?
C3 C2 S1 115.1(3) . . ?
C3 C2 H2A 108.5 . . ?
S1 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
S1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 S4 116.0(3) . . ?
C2 C3 H3A 108.3 . . ?
S4 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
S4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C6 C5 S4 113.7(3) . . ?
C6 C5 H5A 108.8 . . ?
S4 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
S4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 S7 115.4(3) . . ?
C5 C6 H6A 108.4 . . ?
S7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
S7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C9 C8 S7 113.9(3) . . ?
C9 C8 H8A 108.8 . . ?
S7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
S7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 S1 115.3(3) . . ?
C8 C9 H9A 108.4 . . ?
S1 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
S1 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C15 C10 C11 119.6(4) . . ?
C15 C10 Sb1 122.0(3) . . ?
C11 C10 Sb1 118.4(3) . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C21 C16 C17 119.2(4) . . ?
C21 C16 Sb1 119.9(3) . . ?
C17 C16 Sb1 120.9(4) . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.5(5) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C27 120.2(4) . . ?
C23 C22 Sb1 120.5(3) . . ?
C27 C22 Sb1 119.2(4) . . ?
C22 C23 C24 119.1(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
C29 C28 C33 119.9(4) . . ?
C29 C28 Sb2 120.1(4) . . ?
C33 C28 Sb2 120.0(3) . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.9(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 119.7(6) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 119.4(5) . . ?
C32 C33 H33 120.3 . . ?
C28 C33 H33 120.3 . . ?
C39 C34 C35 119.6(5) . . ?
C39 C34 Sb2 121.0(4) . . ?
C35 C34 Sb2 119.5(4) . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 119.3(6) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 120.6(5) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.3(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 119.8(6) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C45 C44 C43 120.0(5) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C41 C40 C45 120.1(4) . . ?
C41 C40 Sb2 123.1(4) . . ?
C45 C40 Sb2 116.8(3) . . ?
C40 C41 C42 119.8(5) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 120.2(5) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C44 C45 C40 120.1(5) . . ?
C44 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
F6 P1 F3 90.6(2) . . ?
F6 P1 F1 90.0(2) . . ?
F3 P1 F1 179.4(2) . . ?
F6 P1 F4 179.8(2) . . ?
F3 P1 F4 89.5(2) . . ?
F1 P1 F4 89.94(19) . . ?
F6 P1 F2 91.3(2) . . ?
F3 P1 F2 90.34(18) . . ?
F1 P1 F2 89.91(19) . . ?
F4 P1 F2 88.9(2) . . ?
F6 P1 F5 90.8(2) . . ?
F3 P1 F5 89.85(18) . . ?
F1 P1 F5 89.88(19) . . ?
F4 P1 F5 89.0(2) . . ?
F2 P1 F5 177.9(2) . . ?
F11 P2 F12 94.3(4) . . ?
F11 P2 F8 92.3(3) . . ?
F12 P2 F8 91.3(3) . . ?
F11 P2 F10 91.4(3) . . ?
F12 P2 F10 173.3(3) . . ?
F8 P2 F10 92.0(3) . . ?
F11 P2 F7 88.9(3) . . ?
F12 P2 F7 89.5(2) . . ?
F8 P2 F7 178.5(3) . . ?
F10 P2 F7 87.1(2) . . ?
F11 P2 F9 178.1(3) . . ?
F12 P2 F9 86.3(3) . . ?
F8 P2 F9 89.5(2) . . ?
F10 P2 F9 87.9(3) . . ?
F7 P2 F9 89.4(2) . . ?
O2 N1 O1 123.9(7) . . ?
O2 N1 C46 116.8(9) . . ?
O1 N1 C46 119.3(8) . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 N2 O3 122.9(6) . . ?
O4 N2 C47 118.4(7) . . ?
O3 N2 C47 118.7(7) . . ?
N2 C47 H47A 109.5 . . ?
N2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
S7 Pt1 Sb1 C22 -166.57(15) . . . . ?
S4 Pt1 Sb1 C22 -83.49(16) . . . . ?
S1 Pt1 Sb1 C22 109.54(15) . . . . ?
Sb2 Pt1 Sb1 C22 9.29(15) . . . . ?
S7 Pt1 Sb1 C16 68.23(15) . . . . ?
S4 Pt1 Sb1 C16 151.31(15) . . . . ?
S1 Pt1 Sb1 C16 -15.66(15) . . . . ?
Sb2 Pt1 Sb1 C16 -115.91(15) . . . . ?
S7 Pt1 Sb1 C10 -49.10(13) . . . . ?
S4 Pt1 Sb1 C10 33.98(14) . . . . ?
S1 Pt1 Sb1 C10 -132.98(14) . . . . ?
Sb2 Pt1 Sb1 C10 126.77(13) . . . . ?
S7 Pt1 Sb2 C28 120.0(3) . . . . ?
S4 Pt1 Sb2 C28 -153.46(14) . . . . ?
S1 Pt1 Sb2 C28 -67.22(14) . . . . ?
Sb1 Pt1 Sb2 C28 65.87(14) . . . . ?
S7 Pt1 Sb2 C34 -122.0(3) . . . . ?
S4 Pt1 Sb2 C34 -35.47(15) . . . . ?
S1 Pt1 Sb2 C34 50.77(15) . . . . ?
Sb1 Pt1 Sb2 C34 -176.14(15) . . . . ?
S7 Pt1 Sb2 C40 -6.5(3) . . . . ?
S4 Pt1 Sb2 C40 80.01(14) . . . . ?
S1 Pt1 Sb2 C40 166.25(13) . . . . ?
Sb1 Pt1 Sb2 C40 -60.66(13) . . . . ?
S7 Pt1 S1 C9 -19.64(17) . . . . ?
S4 Pt1 S1 C9 -108.21(17) . . . . ?
Sb1 Pt1 S1 C9 63.55(17) . . . . ?
Sb2 Pt1 S1 C9 161.00(16) . . . . ?
S7 Pt1 S1 C2 82.15(19) . . . . ?
S4 Pt1 S1 C2 -6.41(19) . . . . ?
Sb1 Pt1 S1 C2 165.34(18) . . . . ?
Sb2 Pt1 S1 C2 -97.20(19) . . . . ?
S7 Pt1 S4 C3 -102.16(19) . . . . ?
S1 Pt1 S4 C3 -14.09(18) . . . . ?
Sb1 Pt1 S4 C3 175.49(18) . . . . ?
Sb2 Pt1 S4 C3 82.93(18) . . . . ?
S7 Pt1 S4 C5 1.67(16) . . . . ?
S1 Pt1 S4 C5 89.73(16) . . . . ?
Sb1 Pt1 S4 C5 -80.68(16) . . . . ?
Sb2 Pt1 S4 C5 -173.25(16) . . . . ?
S4 Pt1 S7 C8 85.34(17) . . . . ?
S1 Pt1 S7 C8 -0.82(17) . . . . ?
Sb1 Pt1 S7 C8 -133.71(17) . . . . ?
Sb2 Pt1 S7 C8 172.0(3) . . . . ?
S4 Pt1 S7 C6 -21.39(16) . . . . ?
S1 Pt1 S7 C6 -107.55(17) . . . . ?
Sb1 Pt1 S7 C6 119.56(16) . . . . ?
Sb2 Pt1 S7 C6 65.2(4) . . . . ?
C9 S1 C2 C3 132.6(4) . . . . ?
Pt1 S1 C2 C3 32.6(4) . . . . ?
S1 C2 C3 S4 -51.6(5) . . . . ?
C5 S4 C3 C2 -65.2(4) . . . . ?
Pt1 S4 C3 C2 39.9(4) . . . . ?
C3 S4 C5 C6 129.9(4) . . . . ?
Pt1 S4 C5 C6 24.7(4) . . . . ?
S4 C5 C6 S7 -48.8(4) . . . . ?
C8 S7 C6 C5 -63.8(4) . . . . ?
Pt1 S7 C6 C5 45.4(4) . . . . ?
C6 S7 C8 C9 133.4(4) . . . . ?
Pt1 S7 C8 C9 27.6(4) . . . . ?
S7 C8 C9 S1 -51.0(5) . . . . ?
C2 S1 C9 C8 -60.3(4) . . . . ?
Pt1 S1 C9 C8 43.6(4) . . . . ?
C22 Sb1 C10 C15 -82.8(4) . . . . ?
C16 Sb1 C10 C15 21.7(4) . . . . ?
Pt1 Sb1 C10 C15 146.3(4) . . . . ?
C22 Sb1 C10 C11 94.7(4) . . . . ?
C16 Sb1 C10 C11 -160.7(4) . . . . ?
Pt1 Sb1 C10 C11 -36.2(4) . . . . ?
C15 C10 C11 C12 -0.6(7) . . . . ?
Sb1 C10 C11 C12 -178.2(4) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
C11 C12 C13 C14 -0.9(9) . . . . ?
C12 C13 C14 C15 1.0(9) . . . . ?
C13 C14 C15 C10 -0.9(9) . . . . ?
C11 C10 C15 C14 0.7(8) . . . . ?
Sb1 C10 C15 C14 178.2(4) . . . . ?
C22 Sb1 C16 C21 -144.3(4) . . . . ?
C10 Sb1 C16 C21 111.8(4) . . . . ?
Pt1 Sb1 C16 C21 -8.6(5) . . . . ?
C22 Sb1 C16 C17 37.0(4) . . . . ?
C10 Sb1 C16 C17 -66.9(4) . . . . ?
Pt1 Sb1 C16 C17 172.7(4) . . . . ?
C21 C16 C17 C18 -2.1(8) . . . . ?
Sb1 C16 C17 C18 176.6(4) . . . . ?
C16 C17 C18 C19 0.6(9) . . . . ?
C17 C18 C19 C20 1.3(9) . . . . ?
C18 C19 C20 C21 -1.7(10) . . . . ?
C17 C16 C21 C20 1.7(9) . . . . ?
Sb1 C16 C21 C20 -177.0(5) . . . . ?
C19 C20 C21 C16 0.2(10) . . . . ?
C16 Sb1 C22 C23 48.5(4) . . . . ?
C10 Sb1 C22 C23 155.3(4) . . . . ?
Pt1 Sb1 C22 C23 -82.9(4) . . . . ?
C16 Sb1 C22 C27 -131.1(4) . . . . ?
C10 Sb1 C22 C27 -24.3(4) . . . . ?
Pt1 Sb1 C22 C27 97.5(4) . . . . ?
C27 C22 C23 C24 -0.4(7) . . . . ?
Sb1 C22 C23 C24 -180.0(4) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 C26 0.3(9) . . . . ?
C24 C25 C26 C27 -1.0(9) . . . . ?
C25 C26 C27 C22 1.1(8) . . . . ?
C23 C22 C27 C26 -0.4(8) . . . . ?
Sb1 C22 C27 C26 179.2(4) . . . . ?
C34 Sb2 C28 C29 -122.4(4) . . . . ?
C40 Sb2 C28 C29 131.1(4) . . . . ?
Pt1 Sb2 C28 C29 3.4(4) . . . . ?
C34 Sb2 C28 C33 57.2(4) . . . . ?
C40 Sb2 C28 C33 -49.3(4) . . . . ?
Pt1 Sb2 C28 C33 -177.0(4) . . . . ?
C33 C28 C29 C30 2.4(7) . . . . ?
Sb2 C28 C29 C30 -178.0(4) . . . . ?
C28 C29 C30 C31 0.6(8) . . . . ?
C29 C30 C31 C32 -2.5(9) . . . . ?
C30 C31 C32 C33 1.2(10) . . . . ?
C31 C32 C33 C28 1.8(10) . . . . ?
C29 C28 C33 C32 -3.6(8) . . . . ?
Sb2 C28 C33 C32 176.8(5) . . . . ?
C28 Sb2 C34 C39 -135.8(5) . . . . ?
C40 Sb2 C34 C39 -23.4(5) . . . . ?
Pt1 Sb2 C34 C39 97.6(5) . . . . ?
C28 Sb2 C34 C35 44.9(4) . . . . ?
C40 Sb2 C34 C35 157.4(4) . . . . ?
Pt1 Sb2 C34 C35 -81.6(4) . . . . ?
C39 C34 C35 C36 1.9(8) . . . . ?
Sb2 C34 C35 C36 -178.8(4) . . . . ?
C34 C35 C36 C37 -1.0(9) . . . . ?
C35 C36 C37 C38 0.0(10) . . . . ?
C36 C37 C38 C39 0.0(11) . . . . ?
C35 C34 C39 C38 -1.9(10) . . . . ?
Sb2 C34 C39 C38 178.9(6) . . . . ?
C37 C38 C39 C34 1.0(12) . . . . ?
C28 Sb2 C40 C41 15.9(4) . . . . ?
C34 Sb2 C40 C41 -90.0(4) . . . . ?
Pt1 Sb2 C40 C41 146.3(4) . . . . ?
C28 Sb2 C40 C45 -165.6(3) . . . . ?
C34 Sb2 C40 C45 88.5(4) . . . . ?
Pt1 Sb2 C40 C45 -35.1(4) . . . . ?
C45 C40 C41 C42 0.8(7) . . . . ?
Sb2 C40 C41 C42 179.3(4) . . . . ?
C40 C41 C42 C43 -0.8(8) . . . . ?
C45 C44 C43 C42 -0.3(9) . . . . ?
C41 C42 C43 C44 0.6(9) . . . . ?
C43 C44 C45 C40 0.2(8) . . . . ?
C41 C40 C45 C44 -0.5(7) . . . . ?
Sb2 C40 C45 C44 -179.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.71
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.626
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.125
# Attachment 'Structure4.cif'

_publ_section_references         
;
Jacobson, R. (1998). <i>REQAB</i>. Version 1.1. Molecular Structure
Corporation, The Woodlands, Texas, USA.

Molecular Structure Corporation & Rigaku (2006). <i>CrystalClear</i> MSC, The
Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.

Sheldrick, G. M. (2008). <i>SHELXTL</i>.Version 6.10 Acta Cryst. A64, 112-122.
;

data_pt9s3sbph3
_database_code_depnum_ccdc_archive 'CCDC 730840'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Pt(9S3)(SbPH3)(Cl))(PF6)
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 Cl Pt S3 Sb, F6 P'
_chemical_formula_sum            'C24 H27 Cl F6 P Pt S3 Sb'
_chemical_formula_weight         908.90

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'
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'
Sb Sb -0.5866 1.5461 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.4062(17)
_cell_length_b                   10.862(2)
_cell_length_c                   30.584(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2792.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    158(2)
_cell_measurement_reflns_used    7180
_cell_measurement_theta_min      3.1353
_cell_measurement_theta_max      26.0058

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    6.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3332
_exptl_absorpt_correction_T_max  0.7402
_exptl_absorpt_process_details   'Jacobson, R., (1998)'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      158(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC8S Mercury CCD
;
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measurement_method       omega
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
Number of images: 260
Slice: -40.0000 - 90.0000
Image width: 0.5000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 0.0000
XTD: 37.8932
2theta: 7.8354
scan:
Number of images: 220
Slice: -30.0000 - 80.0000
Image width: 0.5000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 37.8932
2theta: 7.8354

;
_diffrn_measurement_device_details 
;
AFC8: Eulerian 3 circle
;
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15770
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.06
_reflns_number_total             4908
_reflns_number_gt                4498
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick,2008)'

_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^)+(0.0274P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(7)
_refine_ls_number_reflns         4908
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.86341(4) -0.01929(3) 0.560052(10) 0.02206(10) Uani 1 1 d . . .
Cl1 Cl 0.5990(3) -0.0206(2) 0.53578(7) 0.0314(5) Uani 1 1 d . . .
S1 S 0.9381(3) 0.2031(2) 0.51955(8) 0.0251(5) Uani 1 1 d . . .
C2 C 1.0248(14) 0.1440(9) 0.4694(3) 0.033(2) Uani 1 1 d . . .
H2A H 1.0121 0.2044 0.4467 0.040 Uiso 1 1 calc R . .
H2B H 1.1368 0.1319 0.4737 0.040 Uiso 1 1 calc R . .
C3 C 0.9511(11) 0.0236(9) 0.4543(3) 0.028(2) Uani 1 1 d . . .
H3A H 1.0076 -0.0031 0.4287 0.033 Uiso 1 1 calc R . .
H3B H 0.8436 0.0403 0.4455 0.033 Uiso 1 1 calc R . .
S4 S 0.9466(3) -0.1044(2) 0.49272(8) 0.0252(5) Uani 1 1 d . . .
C5 C 1.1564(12) -0.1357(8) 0.5014(3) 0.030(2) Uani 1 1 d . . .
H5A H 1.1837 -0.2109 0.4867 0.036 Uiso 1 1 calc R . .
H5B H 1.2177 -0.0707 0.4885 0.036 Uiso 1 1 calc R . .
C6 C 1.2013(13) -0.1469(8) 0.5492(3) 0.033(3) Uani 1 1 d . . .
H6A H 1.3151 -0.1455 0.5517 0.040 Uiso 1 1 calc R . .
H6B H 1.1647 -0.2249 0.5601 0.040 Uiso 1 1 calc R . .
S7 S 1.1187(3) -0.0254(2) 0.58253(7) 0.0246(5) Uani 1 1 d . . .
C8 C 1.2136(11) 0.1084(8) 0.5589(4) 0.027(2) Uani 1 1 d . . .
H8A H 1.3035 0.1297 0.5767 0.033 Uiso 1 1 calc R . .
H8B H 1.2533 0.0863 0.5305 0.033 Uiso 1 1 calc R . .
C9 C 1.1104(12) 0.2212(8) 0.5540(3) 0.028(2) Uani 1 1 d . . .
H9A H 1.1744 0.2866 0.5423 0.033 Uiso 1 1 calc R . .
H9B H 1.0754 0.2461 0.5825 0.033 Uiso 1 1 calc R . .
Sb1 Sb 0.75360(7) -0.00686(5) 0.636960(16) 0.02007(14) Uani 1 1 d . . .
C10 C 0.6167(13) -0.1602(8) 0.6584(3) 0.024(2) Uani 1 1 d . . .
C11 C 0.5165(13) -0.2201(8) 0.6302(3) 0.028(2) Uani 1 1 d . . .
H11 H 0.5185 -0.2001 0.5996 0.034 Uiso 1 1 calc R . .
C12 C 0.4124(13) -0.3094(9) 0.6454(3) 0.034(3) Uani 1 1 d . . .
H12 H 0.3440 -0.3522 0.6254 0.041 Uiso 1 1 calc R . .
C13 C 0.4080(13) -0.3364(9) 0.6895(3) 0.034(3) Uani 1 1 d . . .
H13 H 0.3327 -0.3954 0.7004 0.041 Uiso 1 1 calc R . .
C14 C 0.5117(13) -0.2787(8) 0.7183(3) 0.031(2) Uani 1 1 d . . .
H14 H 0.5120 -0.3004 0.7487 0.038 Uiso 1 1 calc R . .
C15 C 0.6144(13) -0.1897(8) 0.7027(3) 0.029(2) Uani 1 1 d . . .
H15 H 0.6846 -0.1479 0.7225 0.035 Uiso 1 1 calc R . .
C16 C 0.9205(10) 0.0101(9) 0.6887(2) 0.024(2) Uani 1 1 d . . .
C17 C 1.0410(12) -0.0775(9) 0.6925(3) 0.026(2) Uani 1 1 d . . .
H17 H 1.0523 -0.1412 0.6710 0.031 Uiso 1 1 calc R . .
C18 C 1.1448(14) -0.0716(8) 0.7279(3) 0.033(2) Uani 1 1 d . . .
H18 H 1.2254 -0.1335 0.7314 0.039 Uiso 1 1 calc R . .
C19 C 1.1330(13) 0.0223(9) 0.7581(3) 0.038(2) Uani 1 1 d . . .
H19 H 1.2066 0.0265 0.7820 0.046 Uiso 1 1 calc R . .
C20 C 1.0148(14) 0.1105(9) 0.7538(3) 0.037(3) Uani 1 1 d . . .
H20 H 1.0078 0.1761 0.7748 0.044 Uiso 1 1 calc R . .
C21 C 0.9072(12) 0.1052(9) 0.7199(3) 0.030(2) Uani 1 1 d . . .
H21 H 0.8242 0.1655 0.7175 0.036 Uiso 1 1 calc R . .
C22 C 0.5864(11) 0.1373(8) 0.6502(3) 0.018(2) Uani 1 1 d . . .
C23 C 0.6315(14) 0.2583(8) 0.6460(3) 0.030(2) Uani 1 1 d . . .
H23 H 0.7384 0.2786 0.6376 0.036 Uiso 1 1 calc R . .
C24 C 0.5209(15) 0.3511(9) 0.6539(3) 0.036(3) Uani 1 1 d . . .
H24 H 0.5530 0.4358 0.6522 0.043 Uiso 1 1 calc R . .
C25 C 0.3655(15) 0.3222(8) 0.6643(3) 0.032(2) Uani 1 1 d . . .
H25 H 0.2889 0.3864 0.6690 0.039 Uiso 1 1 calc R . .
C26 C 0.3211(12) 0.2001(9) 0.6679(3) 0.033(3) Uani 1 1 d . . .
H26 H 0.2133 0.1798 0.6754 0.039 Uiso 1 1 calc R . .
C27 C 0.4315(12) 0.1058(9) 0.6608(3) 0.027(2) Uani 1 1 d . . .
H27 H 0.4005 0.0210 0.6632 0.032 Uiso 1 1 calc R . .
P1 P 0.0576(3) 0.0485(2) 0.89292(8) 0.0294(6) Uani 1 1 d . . .
F1 F 0.1365(9) -0.0477(5) 0.9254(2) 0.0536(17) Uani 1 1 d . . .
F2 F -0.1098(8) 0.0293(7) 0.9151(2) 0.068(2) Uani 1 1 d . . .
F3 F -0.0201(10) 0.1447(6) 0.8605(2) 0.064(2) Uani 1 1 d . . .
F4 F 0.0166(10) -0.0619(6) 0.8608(2) 0.068(2) Uani 1 1 d . . .
F5 F 0.0950(11) 0.1563(6) 0.9250(2) 0.078(3) Uani 1 1 d . . .
F6 F 0.2217(9) 0.0635(7) 0.8690(3) 0.081(3) 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
Pt1 0.01584(17) 0.0293(2) 0.02104(16) 0.00069(15) 0.00156(14) 0.00039(16)
Cl1 0.0167(12) 0.0453(14) 0.0323(11) 0.0038(12) -0.0017(9) 0.0005(11)
S1 0.0269(14) 0.0217(12) 0.0268(12) 0.0011(10) 0.0017(11) 0.0020(10)
C2 0.040(7) 0.031(6) 0.028(5) -0.003(4) 0.005(5) 0.003(5)
C3 0.026(5) 0.036(5) 0.022(4) 0.007(4) -0.004(4) -0.004(5)
S4 0.0240(14) 0.0231(12) 0.0284(12) -0.0045(10) 0.0033(11) -0.0015(10)
C5 0.024(6) 0.025(5) 0.041(6) 0.001(4) 0.012(5) 0.005(4)
C6 0.022(6) 0.022(5) 0.056(7) 0.001(5) -0.002(5) 0.000(4)
S7 0.0175(11) 0.0320(12) 0.0243(10) 0.0041(10) -0.0009(9) -0.0019(11)
C8 0.008(5) 0.030(5) 0.043(5) -0.007(5) -0.006(5) -0.001(4)
C9 0.028(6) 0.022(5) 0.033(5) -0.001(4) -0.001(5) -0.007(4)
Sb1 0.0165(3) 0.0240(3) 0.0197(3) 0.0005(3) 0.0010(2) -0.0010(3)
C10 0.021(6) 0.020(5) 0.030(5) -0.006(4) 0.004(5) -0.001(4)
C11 0.035(6) 0.029(5) 0.021(5) -0.001(4) 0.004(5) 0.006(5)
C12 0.037(7) 0.031(5) 0.034(6) -0.001(5) -0.006(5) -0.009(5)
C13 0.035(7) 0.019(5) 0.048(7) 0.000(4) 0.013(5) -0.013(5)
C14 0.035(7) 0.026(5) 0.033(5) 0.009(4) 0.010(5) 0.000(5)
C15 0.033(7) 0.029(5) 0.026(5) 0.000(4) 0.000(5) -0.007(5)
C16 0.016(5) 0.033(5) 0.024(4) 0.004(4) 0.003(3) 0.003(5)
C17 0.025(6) 0.029(5) 0.024(5) 0.001(4) -0.003(4) -0.001(5)
C18 0.032(6) 0.029(5) 0.037(5) -0.001(4) -0.015(5) 0.007(5)
C19 0.037(6) 0.050(6) 0.027(5) 0.007(5) -0.009(5) -0.007(7)
C20 0.040(7) 0.032(6) 0.037(6) -0.017(5) -0.012(5) -0.004(5)
C21 0.025(6) 0.031(5) 0.034(5) -0.007(4) -0.004(4) 0.002(4)
C22 0.016(5) 0.020(5) 0.018(4) 0.000(4) 0.004(4) 0.000(4)
C23 0.021(5) 0.029(5) 0.041(6) 0.001(4) 0.005(5) 0.003(5)
C24 0.048(8) 0.025(5) 0.035(6) 0.007(5) -0.020(5) 0.000(5)
C25 0.040(7) 0.021(5) 0.035(6) 0.000(4) 0.001(6) 0.011(5)
C26 0.017(6) 0.048(7) 0.033(6) -0.006(5) 0.004(4) 0.008(5)
C27 0.025(6) 0.030(5) 0.025(5) 0.000(4) 0.003(4) 0.004(5)
P1 0.0211(14) 0.0306(14) 0.0364(14) 0.0099(12) 0.0015(11) 0.0027(11)
F1 0.056(4) 0.044(3) 0.061(4) 0.010(3) -0.026(4) 0.008(4)
F2 0.038(4) 0.085(5) 0.080(5) 0.026(4) 0.012(4) 0.003(4)
F3 0.067(6) 0.071(5) 0.053(4) 0.036(4) -0.004(4) 0.026(4)
F4 0.079(6) 0.064(5) 0.060(4) -0.025(4) -0.016(4) 0.004(4)
F5 0.104(7) 0.043(4) 0.088(6) -0.024(4) -0.049(5) 0.019(4)
F6 0.047(5) 0.062(5) 0.134(7) 0.014(5) 0.037(5) 0.002(4)

_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 S7 2.255(2) . ?
Pt1 Cl1 2.343(2) . ?
Pt1 S4 2.363(2) . ?
Pt1 Sb1 2.5304(7) . ?
Pt1 S1 2.787(2) . ?
S1 C9 1.801(10) . ?
S1 C2 1.817(9) . ?
C2 C3 1.519(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 S4 1.821(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
S4 C5 1.815(11) . ?
C5 C6 1.514(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 S7 1.807(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
S7 C8 1.809(9) . ?
C8 C9 1.508(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
Sb1 C16 2.122(8) . ?
Sb1 C10 2.129(10) . ?
Sb1 C22 2.143(9) . ?
C10 C11 1.371(14) . ?
C10 C15 1.390(12) . ?
C11 C12 1.386(13) . ?
C11 H11 0.9600 . ?
C12 C13 1.382(13) . ?
C12 H12 0.9600 . ?
C13 C14 1.388(14) . ?
C13 H13 0.9600 . ?
C14 C15 1.381(14) . ?
C14 H14 0.9600 . ?
C15 H15 0.9600 . ?
C16 C17 1.395(12) . ?
C16 C21 1.411(13) . ?
C17 C18 1.391(13) . ?
C17 H17 0.9600 . ?
C18 C19 1.378(13) . ?
C18 H18 0.9600 . ?
C19 C20 1.387(14) . ?
C19 H19 0.9600 . ?
C20 C21 1.378(13) . ?
C20 H20 0.9600 . ?
C21 H21 0.9600 . ?
C22 C23 1.374(13) . ?
C22 C27 1.384(13) . ?
C23 C24 1.393(14) . ?
C23 H23 0.9600 . ?
C24 C25 1.380(16) . ?
C24 H24 0.9600 . ?
C25 C26 1.382(14) . ?
C25 H25 0.9600 . ?
C26 C27 1.400(13) . ?
C26 H26 0.9600 . ?
C27 H27 0.9600 . ?
P1 F5 1.560(7) . ?
P1 F6 1.570(8) . ?
P1 F2 1.576(7) . ?
P1 F3 1.582(6) . ?
P1 F1 1.587(6) . ?
P1 F4 1.587(7) . ?

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
S7 Pt1 Cl1 177.86(9) . . ?
S7 Pt1 S4 88.43(8) . . ?
Cl1 Pt1 S4 90.13(8) . . ?
S7 Pt1 Sb1 93.75(6) . . ?
Cl1 Pt1 Sb1 87.06(6) . . ?
S4 Pt1 Sb1 159.85(6) . . ?
S7 Pt1 S1 86.94(8) . . ?
Cl1 Pt1 S1 94.47(8) . . ?
S4 Pt1 S1 83.41(8) . . ?
Sb1 Pt1 S1 116.69(5) . . ?
C9 S1 C2 102.1(5) . . ?
C9 S1 Pt1 90.9(3) . . ?
C2 S1 Pt1 99.2(3) . . ?
C3 C2 S1 113.4(7) . . ?
C3 C2 H2A 108.9 . . ?
S1 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
S1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 S4 118.0(6) . . ?
C2 C3 H3A 107.8 . . ?
S4 C3 H3A 107.8 . . ?
C2 C3 H3B 107.8 . . ?
S4 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
C5 S4 C3 102.5(4) . . ?
C5 S4 Pt1 103.5(3) . . ?
C3 S4 Pt1 105.6(3) . . ?
C6 C5 S4 113.5(7) . . ?
C6 C5 H5A 108.9 . . ?
S4 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
S4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 S7 112.9(7) . . ?
C5 C6 H6A 109.0 . . ?
S7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
S7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 S7 C8 101.1(4) . . ?
C6 S7 Pt1 102.4(4) . . ?
C8 S7 Pt1 105.9(3) . . ?
C9 C8 S7 116.0(7) . . ?
C9 C8 H8A 108.3 . . ?
S7 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
S7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 S1 115.6(6) . . ?
C8 C9 H9A 108.4 . . ?
S1 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
S1 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C16 Sb1 C10 101.3(4) . . ?
C16 Sb1 C22 103.3(4) . . ?
C10 Sb1 C22 99.1(3) . . ?
C16 Sb1 Pt1 117.1(2) . . ?
C10 Sb1 Pt1 116.3(2) . . ?
C22 Sb1 Pt1 117.0(2) . . ?
C11 C10 C15 119.7(9) . . ?
C11 C10 Sb1 120.6(7) . . ?
C15 C10 Sb1 119.2(7) . . ?
C10 C11 C12 120.6(9) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.5(10) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.4(9) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.3(9) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C10 120.4(10) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C17 C16 C21 120.0(8) . . ?
C17 C16 Sb1 118.9(6) . . ?
C21 C16 Sb1 121.0(7) . . ?
C18 C17 C16 119.3(9) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 120.7(10) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.9(9) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.9(9) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C16 119.2(9) . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
C23 C22 C27 121.2(9) . . ?
C23 C22 Sb1 120.0(7) . . ?
C27 C22 Sb1 118.7(7) . . ?
C22 C23 C24 119.4(10) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.5(10) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.5(10) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.7(10) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 118.6(9) . . ?
C22 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
F5 P1 F6 92.2(5) . . ?
F5 P1 F2 90.4(5) . . ?
F6 P1 F2 177.3(5) . . ?
F5 P1 F3 88.9(4) . . ?
F6 P1 F3 90.1(4) . . ?
F2 P1 F3 89.4(4) . . ?
F5 P1 F1 90.9(4) . . ?
F6 P1 F1 89.5(4) . . ?
F2 P1 F1 91.0(4) . . ?
F3 P1 F1 179.6(5) . . ?
F5 P1 F4 178.9(5) . . ?
F6 P1 F4 88.9(5) . . ?
F2 P1 F4 88.5(4) . . ?
F3 P1 F4 91.3(4) . . ?
F1 P1 F4 88.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.166

# Attachment 'Structure5.cif'

_publ_section_references         
;
Jacobson, R. (1998). <i>REQAB</i>. Version 1.1. Molecular Structure
Corporation, The Woodlands, Texas, USA.

Molecular Structure Corporation & Rigaku (2006). <i>CrystalClear</i> MSC, The
Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.

Sheldrick, G. M. (2008). <i>SHELXTL</i>.Version 6.10 Acta Cryst. A64, 112-122.
;

data_pt9s3arsine
_database_code_depnum_ccdc_archive 'CCDC 730841'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Pt(9S3)(dpae))(PF6)2
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 As2 Pt S3, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C34 H39 As2 F12 N P2 Pt S3'
_chemical_formula_weight         1192.71

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'
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'
As As 0.0499 2.0058 '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   P21/n

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                   14.524(3)
_cell_length_b                   16.183(3)
_cell_length_c                   18.869(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.97(3)
_cell_angle_gamma                90.00
_cell_volume                     4194.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    11944
_cell_measurement_theta_min      2.5917
_cell_measurement_theta_max      26.4088

_exptl_crystal_description       chip
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    5.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2125
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_process_details   'Jacobson, R., (1998)'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC8S Mercury CCD
;
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measurement_method       omega
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
Number of images: 260
Slice: -40.0000 - 90.0000
Image width: 0.5000
Exp time: 15.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 0.0000
XTD: 27.8254
2theta: -0.2799
scan:
Number of images: 220
Slice: -30.0000 - 80.0000
Image width: 0.5000
Exp time: 15.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 27.8254
2theta: -0.2799

;
_diffrn_measurement_device_details 
;
AFC8: Eulerian 3 circle
;
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27203
_diffrn_reflns_av_R_equivalents  0.1570
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         25.05
_reflns_number_total             7405
_reflns_number_gt                5921
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick,2008)'

_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^)+(0.0310P)^2^+113.5391P] 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         7405
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.1794
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.25733(3) 0.64526(3) 0.02872(3) 0.02174(15) Uani 1 1 d . . .
S1 S 0.3956(3) 0.5613(2) -0.0059(3) 0.0464(10) Uani 1 1 d . . .
C2 C 0.3525(14) 0.5759(11) -0.1060(11) 0.058(5) Uani 1 1 d . . .
H2A H 0.4077 0.5755 -0.1235 0.070 Uiso 1 1 calc R . .
H2B H 0.3122 0.5296 -0.1285 0.070 Uiso 1 1 calc R . .
C3 C 0.2947(14) 0.6552(10) -0.1335(8) 0.047(4) Uani 1 1 d . . .
H3A H 0.2688 0.6529 -0.1872 0.057 Uiso 1 1 calc R . .
H3B H 0.3393 0.7008 -0.1207 0.057 Uiso 1 1 calc R . .
S4 S 0.1955(3) 0.6776(2) -0.0985(2) 0.0427(9) Uani 1 1 d . . .
C5 C 0.1073(13) 0.5947(11) -0.1401(9) 0.053(4) Uani 1 1 d . . .
H5A H 0.0530 0.6175 -0.1791 0.064 Uiso 1 1 calc R . .
H5B H 0.1375 0.5539 -0.1621 0.064 Uiso 1 1 calc R . .
C6 C 0.0705(10) 0.5534(10) -0.0807(9) 0.042(4) Uani 1 1 d . . .
H6A H 0.0346 0.5046 -0.1022 0.051 Uiso 1 1 calc R . .
H6B H 0.0262 0.5904 -0.0686 0.051 Uiso 1 1 calc R . .
S7 S 0.1645(2) 0.52518(19) 0.0043(2) 0.0289(7) Uani 1 1 d . . .
C8 C 0.2349(11) 0.4521(9) -0.0300(11) 0.048(5) Uani 1 1 d . . .
H8A H 0.2176 0.3972 -0.0196 0.058 Uiso 1 1 calc R . .
H8B H 0.2166 0.4577 -0.0834 0.058 Uiso 1 1 calc R . .
C9 C 0.3440(13) 0.4611(9) 0.0028(13) 0.057(5) Uani 1 1 d . . .
H9A H 0.3733 0.4208 -0.0205 0.069 Uiso 1 1 calc R . .
H9B H 0.3628 0.4476 0.0551 0.069 Uiso 1 1 calc R . .
As1 As 0.28292(10) 0.63380(9) 0.15896(7) 0.0283(3) Uani 1 1 d . . .
As2 As 0.33987(9) 0.77433(8) 0.05994(7) 0.0237(3) Uani 1 1 d . . .
C10 C 0.3449(13) 0.7351(10) 0.2062(8) 0.043(4) Uani 1 1 d . . .
H10A H 0.2956 0.7746 0.2062 0.052 Uiso 1 1 calc R . .
H10B H 0.3826 0.7238 0.2574 0.052 Uiso 1 1 calc R . .
C11 C 0.4105(11) 0.7717(10) 0.1662(8) 0.041(4) Uani 1 1 d . . .
H11A H 0.4681 0.7386 0.1757 0.049 Uiso 1 1 calc R . .
H11B H 0.4296 0.8266 0.1842 0.049 Uiso 1 1 calc R . .
C12 C 0.1637(10) 0.6245(9) 0.1827(8) 0.032(3) Uani 1 1 d . . .
C13 C 0.0828(12) 0.6707(10) 0.1413(9) 0.044(4) Uani 1 1 d . . .
H13A H 0.0857 0.7038 0.0999 0.053 Uiso 1 1 calc R . .
C14 C -0.0011(14) 0.6687(12) 0.1603(10) 0.055(5) Uani 1 1 d . . .
H14A H -0.0556 0.7027 0.1338 0.066 Uiso 1 1 calc R . .
C15 C -0.0067(14) 0.6189(11) 0.2162(12) 0.058(5) Uani 1 1 d . . .
H15A H -0.0667 0.6157 0.2273 0.070 Uiso 1 1 calc R . .
C16 C 0.0702(15) 0.5734(11) 0.2569(10) 0.053(5) Uani 1 1 d . . .
H16A H 0.0646 0.5398 0.2973 0.063 Uiso 1 1 calc R . .
C17 C 0.1585(12) 0.5745(10) 0.2410(9) 0.042(4) Uani 1 1 d . . .
H17A H 0.2132 0.5419 0.2695 0.051 Uiso 1 1 calc R . .
C18 C 0.3638(12) 0.5418(10) 0.2116(9) 0.047(4) Uani 1 1 d . . .
C19 C 0.3288(12) 0.4598(9) 0.1945(10) 0.049(4) Uani 1 1 d . . .
H19A H 0.2652 0.4502 0.1592 0.059 Uiso 1 1 calc R . .
C20 C 0.3850(17) 0.3956(13) 0.2281(16) 0.088(8) Uani 1 1 d . . .
H20A H 0.3618 0.3401 0.2161 0.106 Uiso 1 1 calc R . .
C21 C 0.475(2) 0.4092(18) 0.279(2) 0.129(14) Uani 1 1 d . . .
H21A H 0.5140 0.3634 0.3039 0.155 Uiso 1 1 calc R . .
C22 C 0.5093(16) 0.4902(17) 0.295(2) 0.141(16) Uani 1 1 d . . .
H22A H 0.5719 0.5001 0.3319 0.169 Uiso 1 1 calc R . .
C23 C 0.4554(16) 0.5532(14) 0.2597(13) 0.092(9) Uani 1 1 d . . .
H23A H 0.4818 0.6081 0.2683 0.111 Uiso 1 1 calc R . .
C24 C 0.4325(9) 0.7964(8) 0.0086(7) 0.024(3) Uani 1 1 d . . .
C25 C 0.5194(9) 0.7513(8) 0.0287(8) 0.028(3) Uani 1 1 d . . .
H25A H 0.5345 0.7133 0.0700 0.034 Uiso 1 1 calc R . .
C26 C 0.5841(10) 0.7618(9) -0.0113(9) 0.038(3) Uani 1 1 d . . .
H26A H 0.6443 0.7317 0.0027 0.045 Uiso 1 1 calc R . .
C27 C 0.5610(10) 0.8153(8) -0.0706(8) 0.034(3) Uani 1 1 d . . .
H27A H 0.6045 0.8207 -0.0993 0.041 Uiso 1 1 calc R . .
C28 C 0.4760(11) 0.8622(10) -0.0904(8) 0.040(3) Uani 1 1 d . . .
H28A H 0.4624 0.9011 -0.1308 0.047 Uiso 1 1 calc R . .
C29 C 0.4099(10) 0.8515(8) -0.0500(8) 0.030(3) Uani 1 1 d . . .
H29A H 0.3502 0.8824 -0.0633 0.036 Uiso 1 1 calc R . .
C30 C 0.2592(10) 0.8708(9) 0.0442(9) 0.036(3) Uani 1 1 d . . .
C31 C 0.2997(13) 0.9461(8) 0.0644(10) 0.044(4) Uani 1 1 d . . .
H31A H 0.3690 0.9519 0.0860 0.053 Uiso 1 1 calc R . .
C32 C 0.2377(15) 1.0167(11) 0.0530(14) 0.069(6) Uani 1 1 d . . .
H32A H 0.2650 1.0708 0.0665 0.083 Uiso 1 1 calc R . .
C33 C 0.1418(19) 1.0071(13) 0.024(3) 0.21(3) Uani 1 1 d . . .
H33A H 0.1002 1.0540 0.0205 0.254 Uiso 1 1 calc R . .
C34 C 0.0994(19) 0.9298(14) -0.003(3) 0.21(3) Uani 1 1 d . . .
H34A H 0.0306 0.9250 -0.0281 0.254 Uiso 1 1 calc R . .
C35 C 0.1576(14) 0.8628(12) 0.0065(18) 0.099(10) Uani 1 1 d . . .
H35A H 0.1304 0.8099 -0.0119 0.119 Uiso 1 1 calc R . .
P1 P 0.3743(3) 0.7602(2) 0.4267(2) 0.0338(8) Uani 1 1 d . . .
F1 F 0.3289(12) 0.6856(7) 0.3730(7) 0.095(5) Uani 1 1 d . . .
F2 F 0.3413(12) 0.8207(7) 0.3586(7) 0.091(5) Uani 1 1 d . . .
F3 F 0.4202(8) 0.8372(7) 0.4793(6) 0.062(3) Uani 1 1 d . . .
F4 F 0.4708(9) 0.7509(11) 0.4058(9) 0.116(6) Uani 1 1 d . . .
F5 F 0.4160(19) 0.7029(8) 0.4961(8) 0.164(10) Uani 1 1 d . . .
F6 F 0.2794(10) 0.7740(12) 0.4445(10) 0.140(8) Uani 1 1 d . . .
P2 P 0.7082(3) 0.6507(3) 0.2237(2) 0.0430(10) Uani 1 1 d . . .
F7 F 0.7670(7) 0.5663(6) 0.2272(5) 0.058(3) Uani 1 1 d . . .
F8 F 0.6909(8) 0.6309(7) 0.2994(5) 0.063(3) Uani 1 1 d . . .
F9 F 0.7254(9) 0.6714(8) 0.1458(6) 0.073(3) Uani 1 1 d . . .
F10 F 0.6093(7) 0.6068(7) 0.1768(6) 0.070(3) Uani 1 1 d . . .
F11 F 0.8073(7) 0.6960(7) 0.2678(6) 0.062(3) Uani 1 1 d . . .
F12 F 0.6507(8) 0.7363(7) 0.2183(7) 0.067(3) Uani 1 1 d . . .
N1 N 0.5608(13) 0.9314(8) 0.1684(9) 0.059(4) Uani 1 1 d . . .
C36 C 0.6286(16) 0.9223(10) 0.1523(10) 0.054(5) Uani 1 1 d . . .
C37 C 0.7194(16) 0.9099(14) 0.1347(13) 0.078(7) Uani 1 1 d . . .
H37A H 0.7651 0.8798 0.1746 0.117 Uiso 1 1 calc R . .
H37B H 0.7466 0.9627 0.1292 0.117 Uiso 1 1 calc R . .
H37C H 0.7056 0.8793 0.0889 0.117 Uiso 1 1 calc R . .

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 0.0227(3) 0.0217(2) 0.0233(3) -0.00009(18) 0.01087(19) 0.00078(18)
S1 0.035(2) 0.0271(17) 0.090(3) -0.0078(19) 0.039(2) 0.0002(15)
C2 0.064(12) 0.051(10) 0.079(14) -0.024(10) 0.051(11) -0.017(9)
C3 0.080(12) 0.049(9) 0.026(8) -0.001(7) 0.034(8) -0.018(9)
S4 0.061(3) 0.042(2) 0.0234(18) -0.0033(15) 0.0119(17) -0.0121(19)
C5 0.052(10) 0.053(10) 0.041(10) -0.007(8) -0.004(8) -0.014(8)
C6 0.024(7) 0.048(9) 0.048(9) -0.010(7) 0.002(6) 0.002(6)
S7 0.0269(17) 0.0235(15) 0.0416(19) -0.0056(14) 0.0185(14) -0.0031(13)
C8 0.043(9) 0.026(7) 0.099(14) -0.016(8) 0.055(10) -0.009(6)
C9 0.050(11) 0.027(8) 0.108(16) -0.012(9) 0.044(11) 0.004(7)
As1 0.0284(7) 0.0346(7) 0.0231(7) 0.0031(5) 0.0100(5) -0.0074(6)
As2 0.0260(6) 0.0226(6) 0.0259(7) -0.0014(5) 0.0130(5) -0.0028(5)
C10 0.059(10) 0.049(9) 0.023(7) -0.012(6) 0.016(7) -0.010(8)
C11 0.032(8) 0.060(10) 0.029(8) 0.007(7) 0.007(6) -0.019(7)
C12 0.037(8) 0.034(7) 0.030(7) -0.008(6) 0.019(6) -0.006(6)
C13 0.054(10) 0.040(8) 0.049(10) -0.003(7) 0.032(8) -0.008(7)
C14 0.053(11) 0.078(13) 0.046(10) -0.013(9) 0.032(9) -0.007(9)
C15 0.059(12) 0.055(10) 0.084(14) -0.028(10) 0.054(11) -0.024(9)
C16 0.082(14) 0.053(10) 0.041(9) -0.008(8) 0.045(10) -0.016(10)
C17 0.050(9) 0.044(9) 0.044(9) -0.004(7) 0.029(8) -0.006(7)
C18 0.038(9) 0.056(10) 0.035(8) 0.012(7) -0.004(7) -0.013(8)
C19 0.035(8) 0.034(8) 0.070(12) 0.026(8) 0.007(8) 0.001(7)
C20 0.065(14) 0.051(12) 0.13(2) 0.042(13) 0.012(14) 0.003(10)
C21 0.080(19) 0.09(2) 0.19(3) 0.09(2) 0.01(2) 0.005(16)
C22 0.036(12) 0.11(2) 0.22(4) 0.11(2) -0.036(16) -0.022(13)
C23 0.067(14) 0.081(15) 0.096(18) 0.047(13) -0.021(12) -0.041(12)
C24 0.024(6) 0.026(6) 0.024(6) -0.004(5) 0.009(5) -0.002(5)
C25 0.020(6) 0.029(7) 0.040(8) 0.005(6) 0.017(6) 0.006(5)
C26 0.024(7) 0.042(8) 0.055(10) 0.002(7) 0.024(7) -0.004(6)
C27 0.029(7) 0.034(7) 0.047(9) 0.003(6) 0.024(7) -0.003(6)
C28 0.038(8) 0.050(9) 0.038(8) 0.007(7) 0.022(7) -0.004(7)
C29 0.031(7) 0.027(7) 0.036(7) 0.006(6) 0.015(6) 0.007(6)
C30 0.019(7) 0.034(7) 0.064(10) -0.010(7) 0.026(7) -0.005(6)
C31 0.060(11) 0.019(7) 0.066(11) -0.004(7) 0.036(9) -0.008(7)
C32 0.069(14) 0.042(10) 0.119(19) -0.020(11) 0.060(14) 0.002(9)
C33 0.073(17) 0.032(11) 0.58(8) -0.04(2) 0.18(3) -0.009(11)
C34 0.049(15) 0.032(11) 0.56(8) -0.03(2) 0.11(3) -0.003(10)
C35 0.039(11) 0.046(11) 0.22(3) -0.033(15) 0.053(16) -0.004(9)
P1 0.035(2) 0.0307(18) 0.038(2) -0.0005(15) 0.0138(16) -0.0021(15)
F1 0.164(13) 0.074(8) 0.064(7) -0.042(6) 0.062(8) -0.081(9)
F2 0.165(14) 0.063(7) 0.055(7) 0.012(6) 0.049(8) 0.049(8)
F3 0.062(7) 0.067(7) 0.071(7) -0.038(6) 0.039(6) -0.028(5)
F4 0.049(7) 0.162(14) 0.136(13) -0.073(11) 0.028(8) 0.034(8)
F5 0.34(3) 0.044(7) 0.063(9) 0.012(6) 0.008(13) 0.042(12)
F6 0.072(9) 0.24(2) 0.144(13) -0.125(14) 0.089(10) -0.097(12)
P2 0.046(2) 0.051(2) 0.030(2) -0.0084(17) 0.0088(17) 0.0196(19)
F7 0.062(6) 0.053(6) 0.051(6) -0.004(5) 0.007(5) 0.034(5)
F8 0.065(7) 0.085(8) 0.038(5) 0.003(5) 0.014(5) 0.005(6)
F9 0.088(8) 0.098(9) 0.036(6) 0.001(6) 0.023(6) 0.033(7)
F10 0.047(6) 0.080(7) 0.062(7) -0.028(6) -0.010(5) 0.014(5)
F11 0.044(6) 0.066(7) 0.071(7) -0.021(6) 0.010(5) 0.013(5)
F12 0.057(6) 0.061(6) 0.076(8) -0.007(6) 0.013(6) 0.033(5)
N1 0.076(11) 0.027(7) 0.073(11) 0.000(7) 0.023(9) -0.004(7)
C36 0.079(14) 0.035(9) 0.050(11) -0.005(8) 0.024(10) -0.005(9)
C37 0.082(16) 0.090(16) 0.074(15) -0.038(12) 0.042(13) -0.040(13)

_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 S7 2.324(3) . ?
Pt1 S4 2.333(4) . ?
Pt1 As1 2.3702(14) . ?
Pt1 As2 2.3849(14) . ?
Pt1 S1 2.675(4) . ?
S1 C2 1.80(2) . ?
S1 C9 1.816(16) . ?
C2 C3 1.53(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 S4 1.805(16) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
S4 C5 1.844(16) . ?
C5 C6 1.54(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 S7 1.795(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
S7 C8 1.814(13) . ?
C8 C9 1.51(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
As1 C12 1.930(13) . ?
As1 C10 1.941(15) . ?
As1 C18 1.956(17) . ?
As2 C30 1.916(14) . ?
As2 C24 1.931(12) . ?
As2 C11 1.933(14) . ?
C10 C11 1.515(19) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C12 C17 1.39(2) . ?
C12 C13 1.40(2) . ?
C13 C14 1.38(2) . ?
C13 H13A 0.9600 . ?
C14 C15 1.35(3) . ?
C14 H14A 0.9600 . ?
C15 C16 1.35(3) . ?
C15 H15A 0.9600 . ?
C16 C17 1.41(2) . ?
C16 H16A 0.9600 . ?
C17 H17A 0.9600 . ?
C18 C23 1.36(2) . ?
C18 C19 1.42(2) . ?
C19 C20 1.34(2) . ?
C19 H19A 0.9600 . ?
C20 C21 1.36(4) . ?
C20 H20A 0.9600 . ?
C21 C22 1.40(4) . ?
C21 H21A 0.9600 . ?
C22 C23 1.33(3) . ?
C22 H22A 0.9600 . ?
C23 H23A 0.9600 . ?
C24 C29 1.374(18) . ?
C24 C25 1.399(17) . ?
C25 C26 1.393(18) . ?
C25 H25A 0.9600 . ?
C26 C27 1.37(2) . ?
C26 H26A 0.9600 . ?
C27 C28 1.39(2) . ?
C27 H27A 0.9600 . ?
C28 C29 1.418(18) . ?
C28 H28A 0.9600 . ?
C29 H29A 0.9600 . ?
C30 C31 1.352(19) . ?
C30 C35 1.42(3) . ?
C31 C32 1.43(2) . ?
C31 H31A 0.9600 . ?
C32 C33 1.33(3) . ?
C32 H32A 0.9600 . ?
C33 C34 1.41(3) . ?
C33 H33A 0.9600 . ?
C34 C35 1.35(3) . ?
C34 H34A 0.9600 . ?
C35 H35A 0.9600 . ?
P1 F6 1.537(11) . ?
P1 F5 1.558(13) . ?
P1 F2 1.561(11) . ?
P1 F1 1.576(10) . ?
P1 F4 1.582(12) . ?
P1 F3 1.598(10) . ?
P2 F8 1.561(10) . ?
P2 F11 1.588(11) . ?
P2 F10 1.590(11) . ?
P2 F7 1.599(9) . ?
P2 F9 1.604(11) . ?
P2 F12 1.604(10) . ?
N1 C36 1.13(2) . ?
C36 C37 1.47(3) . ?
C37 H37A 0.9599 . ?
C37 H37B 0.9599 . ?
C37 H37C 0.9599 . ?

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
S7 Pt1 S4 88.79(13) . . ?
S7 Pt1 As1 91.47(10) . . ?
S4 Pt1 As1 164.32(12) . . ?
S7 Pt1 As2 173.64(9) . . ?
S4 Pt1 As2 92.99(10) . . ?
As1 Pt1 As2 85.16(5) . . ?
S7 Pt1 S1 87.71(11) . . ?
S4 Pt1 S1 86.03(16) . . ?
As1 Pt1 S1 109.65(12) . . ?
As2 Pt1 S1 98.51(9) . . ?
C2 S1 C9 101.5(9) . . ?
C2 S1 Pt1 99.0(6) . . ?
C9 S1 Pt1 93.8(5) . . ?
C3 C2 S1 115.5(11) . . ?
C3 C2 H2A 108.4 . . ?
S1 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
S1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 S4 117.4(10) . . ?
C2 C3 H3A 108.0 . . ?
S4 C3 H3A 108.0 . . ?
C2 C3 H3B 108.0 . . ?
S4 C3 H3B 108.0 . . ?
H3A C3 H3B 107.2 . . ?
C3 S4 C5 103.1(8) . . ?
C3 S4 Pt1 104.2(6) . . ?
C5 S4 Pt1 104.8(6) . . ?
C6 C5 S4 111.4(11) . . ?
C6 C5 H5A 109.4 . . ?
S4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
S4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 S7 114.6(11) . . ?
C5 C6 H6A 108.6 . . ?
S7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
S7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C6 S7 C8 101.6(8) . . ?
C6 S7 Pt1 100.9(5) . . ?
C8 S7 Pt1 105.0(5) . . ?
C9 C8 S7 115.4(11) . . ?
C9 C8 H8A 108.4 . . ?
S7 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
S7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 S1 117.3(12) . . ?
C8 C9 H9A 108.0 . . ?
S1 C9 H9A 108.0 . . ?
C8 C9 H9B 108.0 . . ?
S1 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C12 As1 C10 106.0(6) . . ?
C12 As1 C18 105.0(7) . . ?
C10 As1 C18 107.3(7) . . ?
C12 As1 Pt1 113.4(4) . . ?
C10 As1 Pt1 107.6(4) . . ?
C18 As1 Pt1 116.8(5) . . ?
C30 As2 C24 105.2(6) . . ?
C30 As2 C11 105.7(7) . . ?
C24 As2 C11 107.7(6) . . ?
C30 As2 Pt1 116.3(4) . . ?
C24 As2 Pt1 114.5(4) . . ?
C11 As2 Pt1 106.9(5) . . ?
C11 C10 As1 112.0(10) . . ?
C11 C10 H10A 109.2 . . ?
As1 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
As1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 As2 108.6(10) . . ?
C10 C11 H11A 110.0 . . ?
As2 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
As2 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C17 C12 C13 120.1(13) . . ?
C17 C12 As1 120.9(12) . . ?
C13 C12 As1 118.9(10) . . ?
C14 C13 C12 119.8(16) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C15 C14 C13 120.0(19) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 121.4(16) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 120.9(16) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C12 C17 C16 117.7(16) . . ?
C12 C17 H17A 121.2 . . ?
C16 C17 H17A 121.2 . . ?
C23 C18 C19 118.7(17) . . ?
C23 C18 As1 122.1(14) . . ?
C19 C18 As1 119.0(11) . . ?
C20 C19 C18 119.8(17) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 120(2) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C22 120(2) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C23 C22 C21 120(2) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C18 121(2) . . ?
C22 C23 H23A 119.3 . . ?
C18 C23 H23A 119.3 . . ?
C29 C24 C25 121.1(12) . . ?
C29 C24 As2 120.0(10) . . ?
C25 C24 As2 118.8(10) . . ?
C26 C25 C24 119.8(13) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C27 C26 C25 119.4(13) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C28 121.6(13) . . ?
C26 C27 H27A 119.2 . . ?
C28 C27 H27A 119.2 . . ?
C27 C28 C29 119.1(13) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C24 C29 C28 118.9(13) . . ?
C24 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
C31 C30 C35 120.6(15) . . ?
C31 C30 As2 120.1(11) . . ?
C35 C30 As2 119.1(12) . . ?
C30 C31 C32 118.9(16) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
C33 C32 C31 119.5(18) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 122(2) . . ?
C32 C33 H33A 119.1 . . ?
C34 C33 H33A 119.1 . . ?
C35 C34 C33 119(3) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
C34 C35 C30 120(2) . . ?
C34 C35 H35A 120.1 . . ?
C30 C35 H35A 120.1 . . ?
F6 P1 F5 91.9(12) . . ?
F6 P1 F2 91.8(10) . . ?
F5 P1 F2 175.2(12) . . ?
F6 P1 F1 92.0(8) . . ?
F5 P1 F1 92.9(8) . . ?
F2 P1 F1 90.0(7) . . ?
F6 P1 F4 176.7(12) . . ?
F5 P1 F4 91.1(12) . . ?
F2 P1 F4 85.1(9) . . ?
F1 P1 F4 89.2(8) . . ?
F6 P1 F3 88.5(6) . . ?
F5 P1 F3 88.4(8) . . ?
F2 P1 F3 88.7(7) . . ?
F1 P1 F3 178.6(7) . . ?
F4 P1 F3 90.3(7) . . ?
F8 P2 F11 90.2(6) . . ?
F8 P2 F10 91.8(7) . . ?
F11 P2 F10 177.9(7) . . ?
F8 P2 F7 91.7(6) . . ?
F11 P2 F7 89.6(6) . . ?
F10 P2 F7 90.9(6) . . ?
F8 P2 F9 179.6(7) . . ?
F11 P2 F9 90.0(7) . . ?
F10 P2 F9 88.0(7) . . ?
F7 P2 F9 88.7(6) . . ?
F8 P2 F12 90.0(6) . . ?
F11 P2 F12 89.9(6) . . ?
F10 P2 F12 89.6(6) . . ?
F7 P2 F12 178.2(7) . . ?
F9 P2 F12 89.6(6) . . ?
N1 C36 C37 178(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.135
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.243

# Attachment 'Structure6.cif'

_publ_section_references         
;
Jacobson, R. (1998). <i>REQAB</i>. Version 1.1. Molecular Structure
Corporation, The Woodlands, Texas, USA.

Molecular Structure Corporation & Rigaku (2006). <i>CrystalClear</i> MSC, The
Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.

Sheldrick, G. M. (2008). <i>SHELXTL</i>.Version 6.10 Acta Cryst. A64, 112-122.
;

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 730842'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Pd(9S3)(dpae))(PF6)2
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 Pd S3 As2, C3 H6 O, 2(F6 P)'
_chemical_formula_sum            'C35 H42 As2 F12 O P2 Pd S3'
_chemical_formula_weight         1121.05

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   11.087(2)
_cell_length_b                   14.193(3)
_cell_length_c                   16.251(3)
_cell_angle_alpha                108.76(3)
_cell_angle_beta                 99.61(3)
_cell_angle_gamma                110.85(3)
_cell_volume                     2145.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    161(2)
_cell_measurement_reflns_used    6758
_cell_measurement_theta_min      2.8940
_cell_measurement_theta_max      26.3697

_exptl_crystal_description       chip
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4426
_exptl_absorpt_correction_T_max  0.7728
_exptl_absorpt_process_details   'Jacobson, R., (1998)'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      161(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC8S Mercury CCD
;
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measurement_method       omega
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
Number of images: 260
Slice: -40.0000 - 90.0000
Image width: 0.5000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 0.0000
XTD: 27.5231
2theta: -0.2099
scan:
Number of images: 260
Slice: -40.0000 - 90.0000
Image width: 0.5000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 27.5231
2theta: -0.2099

;
_diffrn_measurement_device_details 
;
AFC8: Eulerian 3 circle
;
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16481
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.11
_reflns_number_total             7603
_reflns_number_gt                6606
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick,2008)'

_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^)+(0.0535P)^2^+5.3028P] 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         7603
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
Pd1 Pd 0.58509(3) 0.83780(3) 0.18715(2) 0.02221(10) Uani 1 1 d . . .
S1 S 0.52905(11) 0.63243(9) 0.07387(7) 0.0275(2) Uani 1 1 d . . .
C2 C 0.5256(5) 0.6595(4) -0.0277(3) 0.0343(10) Uani 1 1 d . . .
H2A H 0.6179 0.6948 -0.0266 0.041 Uiso 1 1 calc R . .
H2B H 0.4817 0.5895 -0.0801 0.041 Uiso 1 1 calc R . .
C3 C 0.4560(5) 0.7299(4) -0.0423(3) 0.0367(11) Uani 1 1 d . . .
H3A H 0.3598 0.6881 -0.0565 0.044 Uiso 1 1 calc R . .
H3B H 0.4704 0.7438 -0.0948 0.044 Uiso 1 1 calc R . .
S4 S 0.51211(12) 0.86330(10) 0.05455(7) 0.0317(3) Uani 1 1 d . . .
C5 C 0.3494(5) 0.8624(5) 0.0629(4) 0.0450(13) Uani 1 1 d . . .
H5A H 0.3670 0.9331 0.1080 0.054 Uiso 1 1 calc R . .
H5B H 0.2979 0.8538 0.0051 0.054 Uiso 1 1 calc R . .
C6 C 0.2634(5) 0.7733(5) 0.0879(4) 0.0449(13) Uani 1 1 d . . .
H6A H 0.2255 0.7034 0.0358 0.054 Uiso 1 1 calc R . .
H6B H 0.1892 0.7879 0.1015 0.054 Uiso 1 1 calc R . .
S7 S 0.35741(11) 0.76297(10) 0.18640(8) 0.0327(3) Uani 1 1 d . . .
C8 C 0.3084(5) 0.6150(4) 0.1430(3) 0.0372(11) Uani 1 1 d . . .
H8A H 0.3471 0.6001 0.1920 0.045 Uiso 1 1 calc R . .
H8B H 0.2112 0.5771 0.1269 0.045 Uiso 1 1 calc R . .
C9 C 0.3490(5) 0.5653(4) 0.0610(3) 0.0348(10) Uani 1 1 d . . .
H9A H 0.2976 0.5679 0.0087 0.042 Uiso 1 1 calc R . .
H9B H 0.3239 0.4888 0.0484 0.042 Uiso 1 1 calc R . .
As1 As 0.67521(4) 0.83606(3) 0.33026(3) 0.02231(12) Uani 1 1 d . . .
As2 As 0.81711(4) 0.94653(4) 0.21072(3) 0.02411(12) Uani 1 1 d . . .
C10 C 0.8631(4) 0.8589(4) 0.3441(3) 0.0299(10) Uani 1 1 d . . .
H10A H 0.9090 0.8757 0.4062 0.036 Uiso 1 1 calc R . .
H10B H 0.8645 0.7926 0.3047 0.036 Uiso 1 1 calc R . .
C11 C 0.9350(4) 0.9536(4) 0.3195(3) 0.0305(10) Uani 1 1 d . . .
H11A H 1.0160 0.9508 0.3078 0.037 Uiso 1 1 calc R . .
H11B H 0.9615 1.0227 0.3703 0.037 Uiso 1 1 calc R . .
C12 C 0.6813(4) 0.9550(3) 0.4322(3) 0.0237(8) Uani 1 1 d . . .
C13 C 0.6353(5) 1.0273(4) 0.4135(3) 0.0284(9) Uani 1 1 d . . .
H13 H 0.5980 1.0153 0.3513 0.034 Uiso 1 1 calc R . .
C14 C 0.6439(5) 1.1174(4) 0.4858(3) 0.0366(11) Uani 1 1 d . . .
H14 H 0.6125 1.1680 0.4735 0.044 Uiso 1 1 calc R . .
C15 C 0.6972(5) 1.1345(4) 0.5753(3) 0.0373(11) Uani 1 1 d . . .
H15 H 0.7049 1.1977 0.6250 0.045 Uiso 1 1 calc R . .
C16 C 0.7396(5) 1.0605(4) 0.5932(3) 0.0383(11) Uani 1 1 d . . .
H16 H 0.7735 1.0713 0.6555 0.046 Uiso 1 1 calc R . .
C17 C 0.7337(5) 0.9709(4) 0.5224(3) 0.0310(10) Uani 1 1 d . . .
H17 H 0.7651 0.9207 0.5352 0.037 Uiso 1 1 calc R . .
C18 C 0.5852(4) 0.7001(4) 0.3428(3) 0.0277(9) Uani 1 1 d . . .
C19 C 0.5077(5) 0.6957(4) 0.4018(4) 0.0417(12) Uani 1 1 d . . .
H19 H 0.5018 0.7613 0.4381 0.050 Uiso 1 1 calc R . .
C20 C 0.4388(7) 0.5965(5) 0.4083(5) 0.0581(17) Uani 1 1 d . . .
H20 H 0.3862 0.5935 0.4495 0.070 Uiso 1 1 calc R . .
C21 C 0.4465(6) 0.5018(5) 0.3547(4) 0.0537(15) Uani 1 1 d . . .
H21 H 0.3984 0.4329 0.3584 0.064 Uiso 1 1 calc R . .
C22 C 0.5240(6) 0.5064(4) 0.2957(4) 0.0425(12) Uani 1 1 d . . .
H22 H 0.5286 0.4405 0.2586 0.051 Uiso 1 1 calc R . .
C23 C 0.5945(5) 0.6057(4) 0.2901(3) 0.0339(10) Uani 1 1 d . . .
H23 H 0.6492 0.6091 0.2501 0.041 Uiso 1 1 calc R . .
C24 C 0.8669(4) 0.8780(4) 0.1069(3) 0.0253(9) Uani 1 1 d . . .
C25 C 0.8963(4) 0.7898(4) 0.1021(3) 0.0296(10) Uani 1 1 d . . .
H25 H 0.9027 0.7694 0.1530 0.036 Uiso 1 1 calc R . .
C26 C 0.9167(5) 0.7308(4) 0.0232(3) 0.0338(10) Uani 1 1 d . . .
H26 H 0.9375 0.6696 0.0195 0.041 Uiso 1 1 calc R . .
C27 C 0.9069(5) 0.7609(4) -0.0499(3) 0.0394(12) Uani 1 1 d . . .
H27 H 0.9212 0.7206 -0.1044 0.047 Uiso 1 1 calc R . .
C28 C 0.8767(6) 0.8485(5) -0.0448(4) 0.0444(13) Uani 1 1 d . . .
H28 H 0.8695 0.8684 -0.0959 0.053 Uiso 1 1 calc R . .
C29 C 0.8566(5) 0.9079(4) 0.0335(3) 0.0341(10) Uani 1 1 d . . .
H29 H 0.8359 0.9689 0.0370 0.041 Uiso 1 1 calc R . .
C30 C 0.8704(5) 1.0976(4) 0.2289(3) 0.0286(9) Uani 1 1 d . . .
C31 C 1.0077(5) 1.1643(4) 0.2489(3) 0.0340(10) Uani 1 1 d . . .
H31 H 1.0723 1.1337 0.2496 0.041 Uiso 1 1 calc R . .
C32 C 1.0504(5) 1.2760(4) 0.2679(3) 0.0406(12) Uani 1 1 d . . .
H32 H 1.1450 1.3228 0.2814 0.049 Uiso 1 1 calc R . .
C33 C 0.9580(6) 1.3198(4) 0.2674(4) 0.0454(13) Uani 1 1 d . . .
H33 H 0.9886 1.3971 0.2810 0.054 Uiso 1 1 calc R . .
C34 C 0.8213(6) 1.2534(5) 0.2474(4) 0.0472(13) Uani 1 1 d . . .
H34 H 0.7574 1.2846 0.2465 0.057 Uiso 1 1 calc R . .
C35 C 0.7763(5) 1.1417(4) 0.2285(3) 0.0360(11) Uani 1 1 d . . .
H35 H 0.6817 1.0954 0.2154 0.043 Uiso 1 1 calc R . .
P1 P 0.93956(12) 0.56511(10) 0.19970(8) 0.0306(3) Uani 1 1 d . . .
F1 F 1.0744(3) 0.5601(3) 0.2452(2) 0.0486(8) Uani 1 1 d . . .
F2 F 0.8048(3) 0.5715(3) 0.1534(2) 0.0447(7) Uani 1 1 d . . .
F3 F 0.8833(5) 0.4415(4) 0.1315(3) 0.108(2) Uani 1 1 d . . .
F4 F 0.8744(5) 0.5261(6) 0.2672(4) 0.115(2) Uani 1 1 d . . .
F5 F 1.0018(5) 0.5998(7) 0.1295(5) 0.147(3) Uani 1 1 d . . .
F6 F 0.9921(6) 0.6865(4) 0.2672(4) 0.154(3) Uani 1 1 d . . .
P2 P 0.39113(15) 0.15029(13) 0.26042(9) 0.0415(3) Uani 1 1 d . . .
F7 F 0.3351(4) 0.2356(3) 0.2505(3) 0.0683(11) Uani 1 1 d . . .
F8 F 0.4423(5) 0.0612(4) 0.2681(3) 0.0903(15) Uani 1 1 d . . .
F9 F 0.4369(8) 0.1386(5) 0.1745(4) 0.133(3) Uani 1 1 d . . .
F10 F 0.2517(5) 0.0536(4) 0.1994(6) 0.143(3) Uani 1 1 d . . .
F11 F 0.5317(6) 0.2463(5) 0.3205(6) 0.184(4) Uani 1 1 d . . .
F12 F 0.3489(12) 0.1607(8) 0.3464(5) 0.192(5) Uani 1 1 d . . .
O1 O 0.8954(10) 0.7844(5) 0.5146(4) 0.126(3) Uani 1 1 d . . .
C36 C 1.0359(11) 0.6959(12) 0.5022(6) 0.142(5) Uani 1 1 d . . .
H36A H 1.0767 0.7367 0.4691 0.213 Uiso 1 1 calc R . .
H36B H 1.0193 0.6201 0.4722 0.213 Uiso 1 1 calc R . .
H36C H 1.0963 0.7277 0.5637 0.213 Uiso 1 1 calc R . .
C37 C 0.9067(9) 0.7012(6) 0.5046(4) 0.069(2) Uani 1 1 d . . .
C38 C 0.7981(10) 0.5988(8) 0.4910(6) 0.106(3) Uani 1 1 d . . .
H38A H 0.7215 0.6114 0.5017 0.160 Uiso 1 1 calc R . .
H38B H 0.8285 0.5712 0.5330 0.160 Uiso 1 1 calc R . .
H38C H 0.7719 0.5456 0.4293 0.160 Uiso 1 1 calc R . .

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
Pd1 0.01811(17) 0.02280(18) 0.02015(17) 0.00428(13) 0.00329(12) 0.00843(14)
S1 0.0249(5) 0.0242(5) 0.0258(5) 0.0027(4) 0.0058(4) 0.0105(5)
C2 0.037(3) 0.036(3) 0.023(2) 0.0056(19) 0.0100(19) 0.014(2)
C3 0.039(3) 0.039(3) 0.024(2) 0.007(2) 0.006(2) 0.015(2)
S4 0.0325(6) 0.0302(6) 0.0270(5) 0.0102(5) 0.0005(5) 0.0132(5)
C5 0.040(3) 0.040(3) 0.046(3) 0.006(2) -0.001(2) 0.025(3)
C6 0.027(3) 0.056(3) 0.045(3) 0.010(3) 0.003(2) 0.025(3)
S7 0.0197(5) 0.0370(6) 0.0307(6) 0.0028(5) 0.0077(4) 0.0113(5)
C8 0.023(2) 0.036(3) 0.036(2) 0.008(2) 0.009(2) 0.002(2)
C9 0.030(2) 0.028(2) 0.035(2) 0.006(2) 0.007(2) 0.009(2)
As1 0.0222(2) 0.0216(2) 0.0209(2) 0.00569(17) 0.00600(16) 0.01045(18)
As2 0.0193(2) 0.0248(2) 0.0249(2) 0.00938(18) 0.00449(17) 0.00805(18)
C10 0.027(2) 0.037(3) 0.028(2) 0.0110(19) 0.0095(18) 0.017(2)
C11 0.018(2) 0.034(2) 0.029(2) 0.0060(19) -0.0019(17) 0.0107(19)
C12 0.024(2) 0.024(2) 0.0210(19) 0.0061(16) 0.0072(16) 0.0110(18)
C13 0.031(2) 0.027(2) 0.028(2) 0.0108(18) 0.0086(18) 0.015(2)
C14 0.046(3) 0.039(3) 0.035(2) 0.013(2) 0.019(2) 0.029(2)
C15 0.041(3) 0.037(3) 0.029(2) 0.003(2) 0.012(2) 0.021(2)
C16 0.040(3) 0.048(3) 0.019(2) 0.004(2) 0.0054(19) 0.022(2)
C17 0.029(2) 0.032(2) 0.029(2) 0.0098(19) 0.0079(19) 0.014(2)
C18 0.025(2) 0.024(2) 0.030(2) 0.0079(18) 0.0067(18) 0.0108(19)
C19 0.038(3) 0.032(3) 0.057(3) 0.015(2) 0.026(2) 0.016(2)
C20 0.056(4) 0.041(3) 0.087(5) 0.028(3) 0.048(4) 0.018(3)
C21 0.053(4) 0.031(3) 0.068(4) 0.022(3) 0.024(3) 0.007(3)
C22 0.054(3) 0.022(2) 0.042(3) 0.007(2) 0.011(2) 0.015(2)
C23 0.043(3) 0.026(2) 0.030(2) 0.0072(19) 0.011(2) 0.017(2)
C24 0.020(2) 0.028(2) 0.024(2) 0.0094(17) 0.0056(16) 0.0089(18)
C25 0.023(2) 0.035(2) 0.027(2) 0.0111(19) 0.0038(18) 0.012(2)
C26 0.025(2) 0.038(3) 0.036(2) 0.011(2) 0.0097(19) 0.014(2)
C27 0.035(3) 0.047(3) 0.031(2) 0.013(2) 0.013(2) 0.014(2)
C28 0.048(3) 0.061(4) 0.035(3) 0.027(3) 0.018(2) 0.026(3)
C29 0.033(3) 0.040(3) 0.033(2) 0.020(2) 0.011(2) 0.016(2)
C30 0.030(2) 0.027(2) 0.027(2) 0.0118(18) 0.0062(18) 0.011(2)
C31 0.031(2) 0.035(3) 0.031(2) 0.014(2) 0.0088(19) 0.010(2)
C32 0.037(3) 0.034(3) 0.039(3) 0.018(2) 0.008(2) 0.003(2)
C33 0.058(4) 0.030(3) 0.045(3) 0.019(2) 0.010(3) 0.015(3)
C34 0.055(4) 0.037(3) 0.049(3) 0.015(2) 0.007(3) 0.026(3)
C35 0.031(3) 0.030(2) 0.040(3) 0.013(2) 0.003(2) 0.011(2)
P1 0.0238(6) 0.0320(6) 0.0323(6) 0.0111(5) 0.0043(5) 0.0122(5)
F1 0.0306(16) 0.0510(19) 0.068(2) 0.0331(17) 0.0047(14) 0.0195(15)
F2 0.0312(15) 0.061(2) 0.0448(16) 0.0197(15) 0.0072(13) 0.0276(15)
F3 0.106(4) 0.067(3) 0.085(3) -0.023(2) -0.045(3) 0.052(3)
F4 0.109(4) 0.233(7) 0.133(4) 0.145(5) 0.092(4) 0.126(5)
F5 0.106(4) 0.316(9) 0.226(7) 0.245(7) 0.128(4) 0.157(5)
F6 0.127(4) 0.057(3) 0.165(5) -0.038(3) -0.095(4) 0.059(3)
P2 0.0437(8) 0.0491(8) 0.0419(7) 0.0206(6) 0.0129(6) 0.0298(7)
F7 0.073(3) 0.0390(19) 0.083(3) 0.0196(18) 0.000(2) 0.0300(19)
F8 0.125(4) 0.113(4) 0.077(3) 0.044(3) 0.022(3) 0.100(3)
F9 0.253(8) 0.118(4) 0.121(4) 0.086(4) 0.138(5) 0.114(5)
F10 0.050(3) 0.039(2) 0.283(8) 0.033(4) -0.008(4) 0.018(2)
F11 0.079(4) 0.101(5) 0.241(9) -0.036(5) -0.053(5) 0.042(4)
F12 0.406(14) 0.239(9) 0.143(6) 0.142(6) 0.201(8) 0.258(10)
O1 0.241(9) 0.075(4) 0.054(3) 0.031(3) 0.025(4) 0.066(5)
C36 0.088(7) 0.207(14) 0.059(5) 0.049(7) 0.016(5) -0.004(8)
C37 0.087(5) 0.064(5) 0.032(3) 0.021(3) 0.008(3) 0.010(4)
C38 0.085(6) 0.105(7) 0.082(6) 0.049(5) -0.011(5) -0.001(5)

_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
Pd1 S4 2.3574(12) . ?
Pd1 S7 2.3607(14) . ?
Pd1 As2 2.3686(11) . ?
Pd1 As1 2.3847(8) . ?
Pd1 S1 2.6737(16) . ?
S1 C2 1.810(5) . ?
S1 C9 1.821(5) . ?
C2 C3 1.513(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 S4 1.835(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
S4 C5 1.827(5) . ?
C5 C6 1.507(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 S7 1.837(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
S7 C8 1.819(5) . ?
C8 C9 1.516(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
As1 C12 1.919(4) . ?
As1 C18 1.927(5) . ?
As1 C10 1.952(4) . ?
As2 C30 1.915(5) . ?
As2 C24 1.932(4) . ?
As2 C11 1.966(4) . ?
C10 C11 1.514(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C12 C13 1.389(6) . ?
C12 C17 1.395(6) . ?
C13 C14 1.391(6) . ?
C13 H13 0.9600 . ?
C14 C15 1.380(7) . ?
C14 H14 0.9600 . ?
C15 C16 1.383(7) . ?
C15 H15 0.9600 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9600 . ?
C17 H17 0.9600 . ?
C18 C23 1.389(6) . ?
C18 C19 1.391(7) . ?
C19 C20 1.391(8) . ?
C19 H19 0.9600 . ?
C20 C21 1.388(8) . ?
C20 H20 0.9600 . ?
C21 C22 1.392(8) . ?
C21 H21 0.9600 . ?
C22 C23 1.389(7) . ?
C22 H22 0.9600 . ?
C23 H23 0.9600 . ?
C24 C25 1.386(6) . ?
C24 C29 1.389(6) . ?
C25 C26 1.392(6) . ?
C25 H25 0.9600 . ?
C26 C27 1.387(7) . ?
C26 H26 0.9600 . ?
C27 C28 1.380(8) . ?
C27 H27 0.9600 . ?
C28 C29 1.384(7) . ?
C28 H28 0.9600 . ?
C29 H29 0.9600 . ?
C30 C31 1.390(7) . ?
C30 C35 1.394(7) . ?
C31 C32 1.391(7) . ?
C31 H31 0.9600 . ?
C32 C33 1.375(8) . ?
C32 H32 0.9600 . ?
C33 C34 1.382(8) . ?
C33 H33 0.9600 . ?
C34 C35 1.390(7) . ?
C34 H34 0.9600 . ?
C35 H35 0.9600 . ?
P1 F6 1.539(4) . ?
P1 F5 1.550(4) . ?
P1 F4 1.550(4) . ?
P1 F3 1.560(4) . ?
P1 F1 1.590(3) . ?
P1 F2 1.604(3) . ?
P2 F12 1.525(5) . ?
P2 F10 1.536(5) . ?
P2 F11 1.538(6) . ?
P2 F9 1.544(5) . ?
P2 F7 1.582(3) . ?
P2 F8 1.589(4) . ?
O1 C37 1.195(9) . ?
C36 C37 1.467(14) . ?
C36 H36A 0.9599 . ?
C36 H36B 0.9599 . ?
C36 H36C 0.9599 . ?
C37 C38 1.438(11) . ?
C38 H38A 0.9599 . ?
C38 H38B 0.9599 . ?
C38 H38C 0.9599 . ?

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
S4 Pd1 S7 89.39(5) . . ?
S4 Pd1 As2 92.40(5) . . ?
S7 Pd1 As2 168.26(3) . . ?
S4 Pd1 As1 172.96(3) . . ?
S7 Pd1 As1 94.00(5) . . ?
As2 Pd1 As1 83.05(4) . . ?
S4 Pd1 S1 86.57(5) . . ?
S7 Pd1 S1 86.22(6) . . ?
As2 Pd1 S1 105.46(5) . . ?
As1 Pd1 S1 99.80(4) . . ?
C2 S1 C9 102.5(2) . . ?
C2 S1 Pd1 95.74(16) . . ?
C9 S1 Pd1 98.56(16) . . ?
C3 C2 S1 117.7(3) . . ?
C3 C2 H2A 107.9 . . ?
S1 C2 H2A 107.9 . . ?
C3 C2 H2B 107.9 . . ?
S1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C2 C3 S4 115.7(3) . . ?
C2 C3 H3A 108.4 . . ?
S4 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
S4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C5 S4 C3 101.5(2) . . ?
C5 S4 Pd1 99.83(19) . . ?
C3 S4 Pd1 105.85(16) . . ?
C6 C5 S4 115.3(4) . . ?
C6 C5 H5A 108.4 . . ?
S4 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
S4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 S7 113.7(4) . . ?
C5 C6 H6A 108.8 . . ?
S7 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
S7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C8 S7 C6 101.7(3) . . ?
C8 S7 Pd1 103.07(16) . . ?
C6 S7 Pd1 103.46(19) . . ?
C9 C8 S7 116.9(4) . . ?
C9 C8 H8A 108.1 . . ?
S7 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
S7 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C8 C9 S1 115.3(3) . . ?
C8 C9 H9A 108.4 . . ?
S1 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
S1 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C12 As1 C18 108.11(18) . . ?
C12 As1 C10 106.62(19) . . ?
C18 As1 C10 105.83(19) . . ?
C12 As1 Pd1 112.20(13) . . ?
C18 As1 Pd1 115.82(13) . . ?
C10 As1 Pd1 107.68(13) . . ?
C30 As2 C24 106.94(19) . . ?
C30 As2 C11 105.04(19) . . ?
C24 As2 C11 107.05(19) . . ?
C30 As2 Pd1 117.27(14) . . ?
C24 As2 Pd1 109.22(13) . . ?
C11 As2 Pd1 110.78(15) . . ?
C11 C10 As1 109.1(3) . . ?
C11 C10 H10A 109.9 . . ?
As1 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
As1 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C10 C11 As2 111.3(3) . . ?
C10 C11 H11A 109.4 . . ?
As2 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
As2 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C17 120.7(4) . . ?
C13 C12 As1 117.7(3) . . ?
C17 C12 As1 121.6(3) . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 118.9(4) . . ?
C16 C17 H17 120.6 . . ?
C12 C17 H17 120.6 . . ?
C23 C18 C19 120.4(4) . . ?
C23 C18 As1 119.4(4) . . ?
C19 C18 As1 120.2(3) . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C18 C23 C22 119.4(5) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C29 120.7(4) . . ?
C25 C24 As2 118.7(3) . . ?
C29 C24 As2 120.2(3) . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 119.5(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C24 C29 H29 120.4 . . ?
C31 C30 C35 120.8(4) . . ?
C31 C30 As2 117.8(4) . . ?
C35 C30 As2 121.2(4) . . ?
C30 C31 C32 119.1(5) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 119.1(5) . . ?
C34 C35 H35 120.5 . . ?
C30 C35 H35 120.5 . . ?
F6 P1 F5 92.0(5) . . ?
F6 P1 F4 90.0(4) . . ?
F5 P1 F4 177.9(4) . . ?
F6 P1 F3 178.8(4) . . ?
F5 P1 F3 88.8(4) . . ?
F4 P1 F3 89.2(4) . . ?
F6 P1 F1 91.7(2) . . ?
F5 P1 F1 90.8(2) . . ?
F4 P1 F1 89.6(2) . . ?
F3 P1 F1 89.2(2) . . ?
F6 P1 F2 87.9(2) . . ?
F5 P1 F2 88.5(2) . . ?
F4 P1 F2 91.1(2) . . ?
F3 P1 F2 91.2(2) . . ?
F1 P1 F2 179.20(19) . . ?
F12 P2 F10 91.6(6) . . ?
F12 P2 F11 89.1(6) . . ?
F10 P2 F11 179.2(4) . . ?
F12 P2 F9 178.3(4) . . ?
F10 P2 F9 89.1(4) . . ?
F11 P2 F9 90.2(5) . . ?
F12 P2 F7 88.2(3) . . ?
F10 P2 F7 90.2(2) . . ?
F11 P2 F7 90.3(3) . . ?
F9 P2 F7 93.4(3) . . ?
F12 P2 F8 91.8(3) . . ?
F10 P2 F8 87.8(3) . . ?
F11 P2 F8 91.7(3) . . ?
F9 P2 F8 86.6(3) . . ?
F7 P2 F8 178.0(3) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 124.4(10) . . ?
O1 C37 C36 120.9(10) . . ?
C38 C37 C36 114.6(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.108


# Attachment 'Structure2.cif'

data_ptasph3
_database_code_depnum_ccdc_archive 'CCDC 733186'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 As Cl Pt S3, C1.5 H4.5 N1.5 O3'
_chemical_formula_sum            'C25.50 H31.50 As Cl F6 N1.50 O3 P Pt S3'
_chemical_formula_weight         953.63

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0987(16)
_cell_length_b                   18.742(4)
_cell_length_c                   20.965(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.46(3)
_cell_angle_gamma                90.00
_cell_volume                     3172.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    11480
_cell_measurement_theta_min      3.1186
_cell_measurement_theta_max      26.3839

_exptl_crystal_description       chip
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    5.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0939
_exptl_absorpt_correction_T_max  0.2764
_exptl_absorpt_process_details   
'REQAB, Rigaku/MSC, The Woodlands, TX, USA, 1999'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Mercury CCD (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measurement_method       omega
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
Number of images: 260
Slice: -40.0000 - 90.0000
Image width: 0.5000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 27.6357
2theta: -0.0183
scan:
Number of images: 220
Slice: -30.0000 - 80.0000
Image width: 0.5000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 54.0000
Phi: 90.0000
XTD: 27.6357
2theta: -0.0183

;
_diffrn_measurement_device_details 
;
AFC8: Eulerian 3 circle
;
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23387
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5650
_reflns_number_gt                5258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC,2001)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2001)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2001)'
_computing_structure_solution    'SHELXTL 6.10 (Bruker AXS,2000)'
_computing_structure_refinement  'SHELXTL 6.10 (Bruker AXS,2000)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker AXS,2000)'
_computing_publication_material  'SHELXTL 6.10 (Bruker AXS,2000)'

_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^)+(0.0308P)^2^+7.2460P] 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         5650
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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 0.135662(19) 0.948968(8) 0.257169(7) 0.01389(7) Uani 1 1 d . . .
As1 As 0.24268(5) 1.03884(2) 0.191354(19) 0.01299(10) Uani 1 1 d . . .
Cl1 Cl 0.40797(14) 0.92663(6) 0.29621(6) 0.0276(3) Uani 1 1 d . . .
S1 S 0.00163(15) 1.00922(6) 0.37763(6) 0.0241(3) Uani 1 1 d . . .
C2 C -0.0036(6) 0.9241(3) 0.4195(2) 0.0271(10) Uani 1 1 d . . .
H2A H 0.0378 0.9316 0.4632 0.033 Uiso 1 1 calc R . .
H2B H -0.1171 0.9095 0.4199 0.033 Uiso 1 1 calc R . .
C3 C 0.0935(6) 0.8631(2) 0.3926(2) 0.0238(10) Uani 1 1 d . . .
H3A H 0.0676 0.8203 0.4150 0.029 Uiso 1 1 calc R . .
H3B H 0.2092 0.8725 0.4024 0.029 Uiso 1 1 calc R . .
S4 S 0.06195(14) 0.84502(5) 0.30742(5) 0.0189(2) Uani 1 1 d . . .
C5 C -0.1632(6) 0.8405(3) 0.2928(2) 0.0262(10) Uani 1 1 d . . .
H5A H -0.1976 0.7915 0.2917 0.031 Uiso 1 1 calc R . .
H5B H -0.2139 0.8636 0.3272 0.031 Uiso 1 1 calc R . .
C6 C -0.2203(6) 0.8763(3) 0.2301(2) 0.0271(11) Uani 1 1 d . . .
H6A H -0.3383 0.8823 0.2286 0.033 Uiso 1 1 calc R . .
H6B H -0.1971 0.8448 0.1957 0.033 Uiso 1 1 calc R . .
S7 S -0.12708(14) 0.96225(6) 0.21612(5) 0.0210(2) Uani 1 1 d . . .
C8 C -0.2256(6) 1.0243(3) 0.2677(2) 0.0266(11) Uani 1 1 d . . .
H8A H -0.1847 1.0710 0.2588 0.032 Uiso 1 1 calc R . .
H8B H -0.3418 1.0243 0.2545 0.032 Uiso 1 1 calc R . .
C9 C -0.2090(6) 1.0148(3) 0.3398(2) 0.0273(11) Uani 1 1 d . . .
H9A H -0.2669 0.9720 0.3499 0.033 Uiso 1 1 calc R . .
H9B H -0.2640 1.0540 0.3586 0.033 Uiso 1 1 calc R . .
C10 C 0.0887(5) 1.0888(2) 0.1317(2) 0.0159(9) Uani 1 1 d . . .
C11 C 0.0838(6) 1.0749(2) 0.0663(2) 0.0201(9) Uani 1 1 d . . .
H11A H 0.1586 1.0416 0.0501 0.024 Uiso 1 1 calc R . .
C12 C -0.0314(6) 1.1101(3) 0.0249(2) 0.0265(11) Uani 1 1 d . . .
H12A H -0.0327 1.1020 -0.0199 0.032 Uiso 1 1 calc R . .
C13 C -0.1442(6) 1.1568(2) 0.0484(2) 0.0254(10) Uani 1 1 d . . .
H13A H -0.2253 1.1792 0.0200 0.031 Uiso 1 1 calc R . .
C14 C -0.1389(6) 1.1710(2) 0.1141(2) 0.0234(10) Uani 1 1 d . . .
H14A H -0.2159 1.2033 0.1303 0.028 Uiso 1 1 calc R . .
C15 C -0.0205(6) 1.1378(2) 0.1556(2) 0.0213(9) Uani 1 1 d . . .
H15A H -0.0140 1.1485 0.2000 0.026 Uiso 1 1 calc R . .
C16 C 0.3605(5) 1.1155(2) 0.2363(2) 0.0160(9) Uani 1 1 d . . .
C17 C 0.4190(6) 1.1725(2) 0.2022(2) 0.0214(10) Uani 1 1 d . . .
H17A H 0.3976 1.1747 0.1571 0.026 Uiso 1 1 calc R . .
C18 C 0.5088(6) 1.2262(3) 0.2346(3) 0.0288(11) Uani 1 1 d . . .
H18A H 0.5520 1.2646 0.2114 0.035 Uiso 1 1 calc R . .
C19 C 0.5356(7) 1.2240(3) 0.3007(3) 0.0324(12) Uani 1 1 d . . .
H19A H 0.5983 1.2605 0.3226 0.039 Uiso 1 1 calc R . .
C20 C 0.4716(7) 1.1688(3) 0.3349(3) 0.0325(12) Uani 1 1 d . . .
H20A H 0.4871 1.1685 0.3803 0.039 Uiso 1 1 calc R . .
C21 C 0.3841(6) 1.1133(2) 0.3030(2) 0.0234(10) Uani 1 1 d . . .
H21A H 0.3414 1.0749 0.3263 0.028 Uiso 1 1 calc R . .
C22 C 0.3939(5) 0.9930(2) 0.13718(19) 0.0148(8) Uani 1 1 d . . .
C23 C 0.5239(6) 1.0284(2) 0.1113(2) 0.0194(9) Uani 1 1 d . . .
H23A H 0.5420 1.0777 0.1198 0.023 Uiso 1 1 calc R . .
C24 C 0.6261(6) 0.9921(2) 0.0734(2) 0.0240(10) Uani 1 1 d . . .
H24A H 0.7150 1.0166 0.0559 0.029 Uiso 1 1 calc R . .
C25 C 0.6016(6) 0.9200(2) 0.0600(2) 0.0227(10) Uani 1 1 d . . .
H25A H 0.6734 0.8952 0.0340 0.027 Uiso 1 1 calc R . .
C26 C 0.4717(6) 0.8851(2) 0.0852(2) 0.0242(10) Uani 1 1 d . . .
H26A H 0.4534 0.8360 0.0759 0.029 Uiso 1 1 calc R . .
C27 C 0.3680(6) 0.9206(2) 0.1238(2) 0.0203(9) Uani 1 1 d . . .
H27A H 0.2794 0.8959 0.1411 0.024 Uiso 1 1 calc R . .
P1 P 0.39165(17) 0.28148(7) 0.02750(6) 0.0250(3) Uani 1 1 d . . .
F1 F 0.3288(5) 0.35898(16) 0.00480(19) 0.0527(10) Uani 1 1 d . . .
F2 F 0.3078(4) 0.24892(17) -0.03751(14) 0.0388(7) Uani 1 1 d . . .
F3 F 0.4527(4) 0.20328(17) 0.04880(15) 0.0402(8) Uani 1 1 d . . .
F4 F 0.4760(5) 0.3130(2) 0.09215(17) 0.0615(11) Uani 1 1 d . . .
F5 F 0.2237(4) 0.26922(17) 0.06163(16) 0.0422(8) Uani 1 1 d . . .
F6 F 0.5600(4) 0.2931(2) -0.00647(16) 0.0453(8) Uani 1 1 d . . .
C29 C 0.4223(8) 0.5117(3) -0.0142(5) 0.069(2) Uani 0.50 1 d P . .
N2 N 0.4223(8) 0.5117(3) -0.0142(5) 0.069(2) Uani 0.50 1 d P . .
O3 O 0.4107(15) 0.5001(6) -0.0648(4) 0.065(3) Uani 0.50 1 d P . .
O4 O 0.3319(12) 0.5391(6) 0.0249(5) 0.060(3) Uani 0.50 1 d P . .
C28 C -0.0642(7) 0.1978(3) 0.4288(3) 0.0363(12) Uani 1 1 d . . .
H28A H -0.1808 0.1937 0.4335 0.054 Uiso 1 1 calc R . .
H28B H -0.0143 0.2280 0.4619 0.054 Uiso 1 1 calc R . .
H28C H -0.0143 0.1513 0.4320 0.054 Uiso 1 1 calc R . .
N1 N -0.0385(6) 0.2288(3) 0.3660(2) 0.0406(12) Uani 1 1 d . . .
O1 O -0.0154(8) 0.1879(3) 0.3229(2) 0.0793(18) Uani 1 1 d . . .
O2 O -0.0481(6) 0.2931(3) 0.3612(3) 0.0657(15) 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
Pt1 0.01076(10) 0.01402(10) 0.01708(10) 0.00363(6) 0.00218(7) -0.00013(6)
As1 0.0122(2) 0.01246(19) 0.0145(2) 0.00185(15) 0.00239(16) 0.00039(16)
Cl1 0.0178(6) 0.0293(6) 0.0357(6) 0.0100(5) 0.0003(5) 0.0016(5)
S1 0.0225(6) 0.0192(5) 0.0299(6) -0.0017(5) -0.0010(5) 0.0012(5)
C2 0.029(3) 0.027(2) 0.025(2) 0.003(2) 0.006(2) 0.001(2)
C3 0.025(3) 0.023(2) 0.024(2) 0.0093(19) 0.0037(19) 0.001(2)
S4 0.0188(6) 0.0128(5) 0.0255(6) 0.0046(4) 0.0051(4) -0.0024(4)
C5 0.018(2) 0.024(2) 0.037(3) 0.003(2) 0.004(2) -0.0081(19)
C6 0.016(2) 0.029(3) 0.037(3) -0.008(2) 0.001(2) -0.004(2)
S7 0.0121(5) 0.0273(6) 0.0231(6) 0.0033(4) -0.0013(4) 0.0005(4)
C8 0.018(2) 0.022(2) 0.040(3) 0.001(2) 0.003(2) 0.0034(19)
C9 0.021(2) 0.029(3) 0.033(3) -0.004(2) 0.004(2) 0.005(2)
C10 0.015(2) 0.0125(19) 0.020(2) 0.0030(16) -0.0001(17) -0.0031(17)
C11 0.021(2) 0.021(2) 0.019(2) 0.0004(18) 0.0028(18) -0.0026(19)
C12 0.027(3) 0.028(3) 0.024(2) 0.0075(19) -0.004(2) -0.004(2)
C13 0.020(2) 0.020(2) 0.036(3) 0.0090(19) -0.006(2) -0.0017(19)
C14 0.016(2) 0.013(2) 0.041(3) 0.0015(19) 0.000(2) -0.0009(18)
C15 0.022(2) 0.015(2) 0.028(2) 0.0029(18) 0.0048(19) 0.0004(18)
C16 0.012(2) 0.015(2) 0.022(2) -0.0010(16) 0.0036(17) 0.0040(16)
C17 0.027(3) 0.014(2) 0.024(2) -0.0029(17) 0.0046(19) 0.0018(18)
C18 0.022(3) 0.016(2) 0.048(3) -0.004(2) 0.004(2) -0.0002(19)
C19 0.027(3) 0.021(2) 0.048(3) -0.017(2) -0.004(2) 0.003(2)
C20 0.035(3) 0.033(3) 0.028(3) -0.010(2) -0.004(2) 0.004(2)
C21 0.024(2) 0.024(2) 0.023(2) 0.0001(18) 0.0019(19) 0.003(2)
C22 0.012(2) 0.016(2) 0.017(2) 0.0013(16) -0.0006(16) 0.0024(16)
C23 0.022(2) 0.014(2) 0.022(2) -0.0024(17) 0.0032(19) -0.0040(18)
C24 0.017(2) 0.022(2) 0.034(3) -0.002(2) 0.010(2) -0.0039(19)
C25 0.024(3) 0.025(2) 0.019(2) -0.0040(18) 0.0028(19) 0.005(2)
C26 0.033(3) 0.016(2) 0.024(2) -0.0018(18) 0.006(2) 0.002(2)
C27 0.017(2) 0.019(2) 0.025(2) 0.0000(18) 0.0032(18) -0.0032(18)
P1 0.0266(7) 0.0239(6) 0.0253(6) -0.0033(5) 0.0076(5) -0.0001(5)
F1 0.063(2) 0.0208(16) 0.078(3) 0.0068(16) 0.026(2) 0.0059(16)
F2 0.0419(19) 0.0434(18) 0.0303(16) -0.0053(14) -0.0035(14) 0.0032(15)
F3 0.049(2) 0.0389(17) 0.0329(16) 0.0088(13) 0.0064(14) 0.0174(15)
F4 0.071(3) 0.076(3) 0.038(2) -0.0238(19) 0.0050(18) -0.030(2)
F5 0.0369(18) 0.0383(18) 0.055(2) -0.0006(15) 0.0270(16) 0.0001(15)
F6 0.0285(17) 0.067(2) 0.0430(19) 0.0120(17) 0.0154(14) 0.0009(16)
C29 0.051(4) 0.038(3) 0.120(7) 0.004(4) 0.015(4) -0.011(3)
N2 0.051(4) 0.038(3) 0.120(7) 0.004(4) 0.015(4) -0.011(3)
O3 0.105(9) 0.077(7) 0.010(4) 0.000(4) -0.011(4) 0.001(6)
O4 0.047(6) 0.076(7) 0.060(6) 0.002(5) 0.025(5) 0.024(5)
C28 0.043(3) 0.033(3) 0.033(3) -0.002(2) 0.006(2) -0.004(2)
N1 0.033(3) 0.045(3) 0.044(3) 0.010(2) 0.000(2) 0.013(2)
O1 0.102(5) 0.103(4) 0.034(3) -0.009(3) 0.013(3) 0.041(4)
O2 0.056(3) 0.049(3) 0.092(4) 0.035(3) 0.008(3) 0.006(2)

_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 S7 2.2464(12) . ?
Pt1 S4 2.3151(11) . ?
Pt1 Cl1 2.3299(13) . ?
Pt1 As1 2.3829(6) . ?
As1 C16 1.930(4) . ?
As1 C22 1.935(4) . ?
As1 C10 1.937(4) . ?
S1 C2 1.823(5) . ?
S1 C9 1.828(5) . ?
C2 C3 1.522(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 S4 1.815(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
S4 C5 1.827(5) . ?
C5 C6 1.516(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 S7 1.813(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
S7 C8 1.814(5) . ?
C8 C9 1.517(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C10 C11 1.393(6) . ?
C10 C15 1.395(6) . ?
C11 C12 1.390(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.384(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.399(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.390(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(6) . ?
C16 C21 1.397(6) . ?
C17 C18 1.388(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.398(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.390(6) . ?
C22 C27 1.398(6) . ?
C23 C24 1.372(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.391(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(7) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
P1 F4 1.584(3) . ?
P1 F2 1.596(3) . ?
P1 F3 1.599(3) . ?
P1 F1 1.599(3) . ?
P1 F6 1.601(3) . ?
P1 F5 1.601(3) . ?
C29 O3 1.081(11) . ?
C29 O4 1.251(12) . ?
C29 N2 1.420(14) 3_665 ?
C29 C29 1.420(14) 3_665 ?
C28 N1 1.470(7) . ?
C28 H28A 0.9599 . ?
C28 H28B 0.9599 . ?
C28 H28C 0.9599 . ?
N1 O1 1.209(7) . ?
N1 O2 1.211(7) . ?

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
S7 Pt1 S4 89.86(4) . . ?
S7 Pt1 Cl1 175.65(4) . . ?
S4 Pt1 Cl1 87.67(4) . . ?
S7 Pt1 As1 94.37(4) . . ?
S4 Pt1 As1 167.59(3) . . ?
Cl1 Pt1 As1 87.34(3) . . ?
C16 As1 C22 107.81(18) . . ?
C16 As1 C10 102.97(17) . . ?
C22 As1 C10 103.92(18) . . ?
C16 As1 Pt1 115.59(13) . . ?
C22 As1 Pt1 107.55(12) . . ?
C10 As1 Pt1 118.06(13) . . ?
C2 S1 C9 101.7(2) . . ?
C3 C2 S1 116.5(3) . . ?
C3 C2 H2A 108.2 . . ?
S1 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
S1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C2 C3 S4 117.9(3) . . ?
C2 C3 H3A 107.8 . . ?
S4 C3 H3A 107.8 . . ?
C2 C3 H3B 107.8 . . ?
S4 C3 H3B 107.8 . . ?
H3A C3 H3B 107.2 . . ?
C3 S4 C5 103.6(2) . . ?
C3 S4 Pt1 105.60(15) . . ?
C5 S4 Pt1 104.59(16) . . ?
C6 C5 S4 111.0(3) . . ?
C6 C5 H5A 109.4 . . ?
S4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
S4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 S7 115.5(3) . . ?
C5 C6 H6A 108.4 . . ?
S7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
S7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C6 S7 C8 105.4(2) . . ?
C6 S7 Pt1 103.51(16) . . ?
C8 S7 Pt1 106.86(16) . . ?
C9 C8 S7 120.6(3) . . ?
C9 C8 H8A 107.2 . . ?
S7 C8 H8A 107.2 . . ?
C9 C8 H8B 107.2 . . ?
S7 C8 H8B 107.2 . . ?
H8A C8 H8B 106.8 . . ?
C8 C9 S1 116.5(4) . . ?
C8 C9 H9A 108.2 . . ?
S1 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
S1 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C15 120.4(4) . . ?
C11 C10 As1 120.9(3) . . ?
C15 C10 As1 118.8(3) . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C10 119.8(4) . . ?
C14 C15 H15A 120.1 . . ?
C10 C15 H15A 120.1 . . ?
C17 C16 C21 120.8(4) . . ?
C17 C16 As1 119.8(3) . . ?
C21 C16 As1 119.4(3) . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C16 C21 C20 118.8(5) . . ?
C16 C21 H21A 120.6 . . ?
C20 C21 H21A 120.6 . . ?
C23 C22 C27 119.4(4) . . ?
C23 C22 As1 123.4(3) . . ?
C27 C22 As1 117.2(3) . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 120.7(4) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C26 C27 C22 119.8(4) . . ?
C26 C27 H27A 120.1 . . ?
C22 C27 H27A 120.1 . . ?
F4 P1 F2 179.4(2) . . ?
F4 P1 F3 90.0(2) . . ?
F2 P1 F3 89.41(17) . . ?
F4 P1 F1 91.2(2) . . ?
F2 P1 F1 89.4(2) . . ?
F3 P1 F1 178.8(2) . . ?
F4 P1 F6 90.3(2) . . ?
F2 P1 F6 89.57(19) . . ?
F3 P1 F6 89.62(19) . . ?
F1 P1 F6 90.4(2) . . ?
F4 P1 F5 89.8(2) . . ?
F2 P1 F5 90.41(19) . . ?
F3 P1 F5 89.92(18) . . ?
F1 P1 F5 90.09(19) . . ?
F6 P1 F5 179.5(2) . . ?
O3 C29 O4 135.7(11) . . ?
O3 C29 N2 110.8(11) . 3_665 ?
O4 C29 N2 113.4(11) . 3_665 ?
O3 C29 C29 110.8(11) . 3_665 ?
O4 C29 C29 113.4(11) . 3_665 ?
N2 C29 C29 0.0(8) 3_665 3_665 ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 N1 O2 125.6(6) . . ?
O1 N1 C28 117.3(5) . . ?
O2 N1 C28 117.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.144

# Attachment 'Structure3.cif'

_publ_section_references         
;
Jacobson, R. (1998). <i>REQAB</i>. Version 1.1. Molecular Structure
Corporation, The Woodlands, Texas, USA.

Molecular Structure Corporation & Rigaku (2006). <i>CrystalClear</i> MSC, The
Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.

Sheldrick, G. M. (2008). <i>SHELXTL</i>.Version 6.10 Acta Cryst. A64, 112-122.
;