# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pdss2m
_database_code_depnum_ccdc_archive 'CCDC 1446632'
_audit_update_record             
;
2016-03-11 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H48 O2 P2 Pd S2'
_chemical_formula_weight         913.34

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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7933(8)
_cell_length_b                   27.530(2)
_cell_length_c                   15.9433(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.8730(10)
_cell_angle_gamma                90
_cell_volume                     4258.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      31.56

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7028
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_process_details   'SADABS 2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39437
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8335
_reflns_number_gt                7448
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+3.6066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8335
_refine_ls_number_parameters     525
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.064
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.40796(2) 0.57746(2) 0.74305(2) 0.01323(5) Uani 1 1 d . . . . .
S1 S 0.31615(6) 0.50229(2) 0.71763(4) 0.02972(14) Uani 1 1 d . . . . .
S2 S 0.57108(5) 0.53878(2) 0.83405(3) 0.01839(11) Uani 1 1 d . . . . .
P1 P 0.52166(5) 0.65067(2) 0.77412(3) 0.01404(10) Uani 1 1 d . . . . .
P2 P 0.23567(5) 0.60484(2) 0.63725(3) 0.01405(10) Uani 1 1 d . . . . .
O1 O 0.4336(2) 0.33684(7) 0.84915(18) 0.0409(9) Uani 0.816(7) 1 d . . P A 1
O1' O 0.4592(12) 0.3374(3) 0.7877(8) 0.051(4) Uiso 0.184(7) 1 d D . P A 2
O2 O 0.69351(19) 0.36670(6) 0.86925(12) 0.0428(5) Uani 1 1 d . . . . .
C1 C 0.4079(2) 0.45901(7) 0.78100(12) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.5318(2) 0.47691(7) 0.83765(12) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.6164(2) 0.44656(7) 0.88931(13) 0.0190(4) Uani 1 1 d . . . . .
C4 C 0.5985(2) 0.39593(8) 0.86448(14) 0.0243(5) Uani 1 1 d . . . . .
C5 C 0.4580(2) 0.37832(8) 0.82692(16) 0.0283(5) Uani 1 1 d D . . . .
C6 C 0.3616(2) 0.41168(7) 0.77931(13) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.7365(2) 0.45861(8) 0.95858(13) 0.0215(4) Uani 1 1 d . . . . .
C8 C 0.7438(3) 0.41942(9) 1.02838(15) 0.0319(5) Uani 1 1 d . . . . .
H8A H 0.7597 0.3876 1.0040 0.048 Uiso 1 1 calc R U . . .
H8B H 0.6567 0.4189 1.0522 0.048 Uiso 1 1 calc R U . . .
H8C H 0.8196 0.4270 1.0732 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8714(2) 0.45907(10) 0.92052(16) 0.0353(6) Uani 1 1 d . . . . .
H9A H 0.8707 0.4862 0.8807 0.053 Uiso 1 1 calc R U . . .
H9B H 0.8811 0.4284 0.8906 0.053 Uiso 1 1 calc R U . . .
H9C H 0.9490 0.4628 0.9659 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7207(2) 0.50660(8) 1.00491(15) 0.0308(5) Uani 1 1 d . . . . .
H10A H 0.7399 0.5338 0.9686 0.046 Uiso 1 1 calc R U . . .
H10B H 0.7857 0.5074 1.0574 0.046 Uiso 1 1 calc R U . . .
H10C H 0.6263 0.5094 1.0184 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2227(2) 0.39379(7) 0.73206(13) 0.0220(4) Uani 1 1 d . . . . .
C12 C 0.1964(3) 0.33931(9) 0.74479(18) 0.0439(7) Uani 1 1 d . . . . .
H12A H 0.2708 0.3203 0.7256 0.066 Uiso 1 1 calc R U . . .
H12B H 0.1082 0.3301 0.7120 0.066 Uiso 1 1 calc R U . . .
H12C H 0.1934 0.3329 0.8050 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2187(3) 0.40014(10) 0.63678(14) 0.0361(6) Uani 1 1 d . . . . .
H13A H 0.2985 0.3838 0.6184 0.054 Uiso 1 1 calc R U . . .
H13B H 0.2215 0.4348 0.6232 0.054 Uiso 1 1 calc R U . . .
H13C H 0.1337 0.3858 0.6075 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1045(2) 0.42053(10) 0.76485(17) 0.0362(6) Uani 1 1 d . . . . .
H14A H 0.1134 0.4555 0.7553 0.054 Uiso 1 1 calc R U . . .
H14B H 0.1075 0.4143 0.8256 0.054 Uiso 1 1 calc R U . . .
H14C H 0.0165 0.4090 0.7347 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6724(2) 0.64714(7) 0.85502(13) 0.0183(4) Uani 1 1 d . . . . .
C16 C 0.6519(3) 0.64344(8) 0.93938(14) 0.0283(5) Uani 1 1 d . . . . .
H16A H 0.5608 0.6432 0.9536 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7624(3) 0.64012(9) 1.00222(15) 0.0362(6) Uani 1 1 d . . . . .
H17A H 0.7474 0.6380 1.0597 0.043 Uiso 1 1 calc R U . . .
C18 C 0.8951(3) 0.63989(9) 0.98241(16) 0.0356(6) Uani 1 1 d . . . . .
H18A H 0.9714 0.6378 1.0260 0.043 Uiso 1 1 calc R U . . .
C19 C 0.9156(2) 0.64270(9) 0.89931(16) 0.0332(5) Uani 1 1 d . . . . .
H19A H 1.0068 0.6419 0.8852 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8054(2) 0.64662(8) 0.83584(15) 0.0256(5) Uani 1 1 d . . . . .
H20A H 0.8212 0.6490 0.7785 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4244(2) 0.69786(7) 0.81769(12) 0.0176(4) Uani 1 1 d . . . . .
C22 C 0.4842(2) 0.74230(8) 0.84209(14) 0.0250(5) Uani 1 1 d . . . . .
H22A H 0.5768 0.7487 0.8340 0.030 Uiso 1 1 calc R U . . .
C23 C 0.4093(3) 0.77721(8) 0.87814(15) 0.0320(5) Uani 1 1 d . . . . .
H23A H 0.4495 0.8079 0.8935 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2766(3) 0.76744(9) 0.89171(16) 0.0349(6) Uani 1 1 d . . . . .
H24A H 0.2252 0.7915 0.9164 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2174(3) 0.72331(9) 0.86997(16) 0.0324(5) Uani 1 1 d . . . . .
H25A H 0.1259 0.7167 0.8803 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2913(2) 0.68833(8) 0.83294(13) 0.0221(4) Uani 1 1 d . . . . .
H26A H 0.2506 0.6577 0.8180 0.027 Uiso 1 1 calc R U . . .
C27 C 0.5925(2) 0.67380(7) 0.68254(13) 0.0180(4) Uani 1 1 d . . . . .
C28 C 0.6510(2) 0.63920(8) 0.63454(13) 0.0213(4) Uani 1 1 d . . . . .
H28A H 0.6505 0.6060 0.6504 0.026 Uiso 1 1 calc R U . . .
C29 C 0.7097(2) 0.65274(9) 0.56423(14) 0.0280(5) Uani 1 1 d . . . . .
H29A H 0.7505 0.6289 0.5325 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7091(2) 0.70061(9) 0.54007(14) 0.0310(5) Uani 1 1 d . . . . .
H30A H 0.7492 0.7099 0.4915 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6504(2) 0.73516(8) 0.58620(15) 0.0302(5) Uani 1 1 d . . . . .
H31A H 0.6490 0.7682 0.5688 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5929(2) 0.72215(8) 0.65814(14) 0.0239(5) Uani 1 1 d . . . . .
H32A H 0.5541 0.7463 0.6904 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1800(2) 0.66797(7) 0.63137(12) 0.0172(4) Uani 1 1 d . . . . .
C34 C 0.0589(2) 0.68300(8) 0.65980(15) 0.0245(5) Uani 1 1 d . . . . .
H34A H -0.0033 0.6597 0.6768 0.029 Uiso 1 1 calc R U . . .
C35 C 0.0291(2) 0.73220(8) 0.66339(16) 0.0313(5) Uani 1 1 d . . . . .
H35A H -0.0540 0.7424 0.6825 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1192(3) 0.76621(8) 0.63946(16) 0.0317(5) Uani 1 1 d . . . . .
H36A H 0.0993 0.7998 0.6435 0.038 Uiso 1 1 calc R U . . .
C37 C 0.2383(2) 0.75152(8) 0.60955(15) 0.0289(5) Uani 1 1 d . . . . .
H37A H 0.3000 0.7750 0.5924 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2675(2) 0.70258(7) 0.60463(14) 0.0223(4) Uani 1 1 d . . . . .
H38A H 0.3484 0.6925 0.5827 0.027 Uiso 1 1 calc R U . . .
C39 C 0.0757(2) 0.57198(7) 0.64140(13) 0.0171(4) Uani 1 1 d . . . . .
C40 C 0.0309(2) 0.56797(8) 0.72040(14) 0.0232(4) Uani 1 1 d . . . . .
H40A H 0.0866 0.5803 0.7692 0.028 Uiso 1 1 calc R U . . .
C41 C -0.0935(2) 0.54629(8) 0.72832(16) 0.0288(5) Uani 1 1 d . . . . .
H41A H -0.1249 0.5449 0.7821 0.035 Uiso 1 1 calc R U . . .
C42 C -0.1721(2) 0.52672(8) 0.65842(17) 0.0312(5) Uani 1 1 d . . . . .
H42A H -0.2573 0.5114 0.6640 0.037 Uiso 1 1 calc R U . . .
C43 C -0.1273(2) 0.52927(8) 0.58028(16) 0.0299(5) Uani 1 1 d . . . . .
H43A H -0.1811 0.5152 0.5323 0.036 Uiso 1 1 calc R U . . .
C44 C -0.0040(2) 0.55229(7) 0.57130(14) 0.0217(4) Uani 1 1 d . . . . .
H44A H 0.0256 0.5545 0.5171 0.026 Uiso 1 1 calc R U . . .
C45 C 0.2861(2) 0.59346(7) 0.53343(13) 0.0169(4) Uani 1 1 d . . . . .
C46 C 0.4035(2) 0.56618(7) 0.52657(14) 0.0210(4) Uani 1 1 d . . . . .
H46A H 0.4542 0.5523 0.5758 0.025 Uiso 1 1 calc R U . . .
C47 C 0.4467(2) 0.55914(8) 0.44854(15) 0.0260(5) Uani 1 1 d . . . . .
H47A H 0.5271 0.5405 0.4443 0.031 Uiso 1 1 calc R U . . .
C48 C 0.3737(3) 0.57909(8) 0.37684(15) 0.0286(5) Uani 1 1 d . . . . .
H48A H 0.4043 0.5746 0.3234 0.034 Uiso 1 1 calc R U . . .
C49 C 0.2561(2) 0.60560(8) 0.38272(14) 0.0270(5) Uani 1 1 d . . . . .
H49A H 0.2048 0.6188 0.3331 0.032 Uiso 1 1 calc R U . . .
C50 C 0.2125(2) 0.61304(8) 0.46044(13) 0.0218(4) Uani 1 1 d . . . . .
H50A H 0.1318 0.6316 0.4641 0.026 Uiso 1 1 calc R U . . .


_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 S2 2.2707(5) . ?
Pd1 S1 2.2707(6) . ?
Pd1 P1 2.3230(5) . ?
Pd1 P2 2.3411(5) . ?
S1 C1 1.732(2) . ?
S2 C2 1.749(2) . ?
P1 C21 1.805(2) . ?
P1 C27 1.816(2) . ?
P1 C15 1.825(2) . ?
P2 C39 1.818(2) . ?
P2 C45 1.818(2) . ?
P2 C33 1.820(2) . ?
O1 C5 1.229(3) . ?
O1' C5 1.289(8) . ?
O2 C4 1.224(3) . ?
C1 C6 1.379(3) . ?
C1 C2 1.493(3) . ?
C2 C3 1.370(3) . ?
C3 C4 1.453(3) . ?
C3 C7 1.535(3) . ?
C4 C5 1.504(3) . ?
C5 C6 1.454(3) . ?
C6 C11 1.543(3) . ?
C7 C9 1.528(3) . ?
C7 C10 1.532(3) . ?
C7 C8 1.545(3) . ?
C11 C14 1.523(3) . ?
C11 C13 1.524(3) . ?
C11 C12 1.540(3) . ?
C15 C20 1.378(3) . ?
C15 C16 1.391(3) . ?
C16 C17 1.374(3) . ?
C17 C18 1.378(4) . ?
C18 C19 1.369(4) . ?
C19 C20 1.379(3) . ?
C21 C26 1.383(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.373(4) . ?
C24 C25 1.370(3) . ?
C25 C26 1.385(3) . ?
C27 C32 1.387(3) . ?
C27 C28 1.393(3) . ?
C28 C29 1.379(3) . ?
C29 C30 1.373(3) . ?
C30 C31 1.376(4) . ?
C31 C32 1.392(3) . ?
C33 C38 1.387(3) . ?
C33 C34 1.389(3) . ?
C34 C35 1.388(3) . ?
C35 C36 1.375(3) . ?
C36 C37 1.380(4) . ?
C37 C38 1.382(3) . ?
C39 C44 1.383(3) . ?
C39 C40 1.394(3) . ?
C40 C41 1.377(3) . ?
C41 C42 1.375(4) . ?
C42 C43 1.378(4) . ?
C43 C44 1.389(3) . ?
C45 C46 1.390(3) . ?
C45 C50 1.391(3) . ?
C46 C47 1.382(3) . ?
C47 C48 1.377(3) . ?
C48 C49 1.377(3) . ?
C49 C50 1.380(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pd1 S1 85.027(19) . . ?
S2 Pd1 P1 89.770(18) . . ?
S1 Pd1 P1 174.48(2) . . ?
S2 Pd1 P2 170.367(18) . . ?
S1 Pd1 P2 86.337(19) . . ?
P1 Pd1 P2 98.709(18) . . ?
C1 S1 Pd1 111.20(7) . . ?
C2 S2 Pd1 109.83(7) . . ?
C21 P1 C27 109.70(9) . . ?
C21 P1 C15 100.65(9) . . ?
C27 P1 C15 103.04(9) . . ?
C21 P1 Pd1 116.34(7) . . ?
C27 P1 Pd1 110.95(7) . . ?
C15 P1 Pd1 114.97(6) . . ?
C39 P2 C45 106.87(9) . . ?
C39 P2 C33 102.90(9) . . ?
C45 P2 C33 103.57(9) . . ?
C39 P2 Pd1 110.69(7) . . ?
C45 P2 Pd1 109.97(7) . . ?
C33 P2 Pd1 121.73(6) . . ?
C6 C1 C2 124.17(18) . . ?
C6 C1 S1 119.71(16) . . ?
C2 C1 S1 116.07(14) . . ?
C3 C2 C1 122.46(18) . . ?
C3 C2 S2 119.76(16) . . ?
C1 C2 S2 117.75(14) . . ?
C2 C3 C4 112.39(18) . . ?
C2 C3 C7 129.90(19) . . ?
C4 C3 C7 117.08(17) . . ?
O2 C4 C3 123.5(2) . . ?
O2 C4 C5 117.3(2) . . ?
C3 C4 C5 119.15(18) . . ?
O1 C5 C6 126.8(2) . . ?
O1' C5 C6 110.3(6) . . ?
O1 C5 C4 112.8(2) . . ?
O1' C5 C4 114.0(6) . . ?
C6 C5 C4 119.83(18) . . ?
C1 C6 C5 113.48(19) . . ?
C1 C6 C11 125.25(18) . . ?
C5 C6 C11 121.27(18) . . ?
C9 C7 C10 109.5(2) . . ?
C9 C7 C3 109.57(18) . . ?
C10 C7 C3 114.54(17) . . ?
C9 C7 C8 109.54(18) . . ?
C10 C7 C8 104.65(18) . . ?
C3 C7 C8 108.83(18) . . ?
C14 C11 C13 111.7(2) . . ?
C14 C11 C12 106.1(2) . . ?
C13 C11 C12 105.14(19) . . ?
C14 C11 C6 109.80(17) . . ?
C13 C11 C6 110.51(18) . . ?
C12 C11 C6 113.51(18) . . ?
C20 C15 C16 118.7(2) . . ?
C20 C15 P1 122.77(16) . . ?
C16 C15 P1 118.49(17) . . ?
C17 C16 C15 120.4(2) . . ?
C16 C17 C18 120.4(2) . . ?
C19 C18 C17 119.3(2) . . ?
C18 C19 C20 120.7(2) . . ?
C15 C20 C19 120.4(2) . . ?
C26 C21 C22 119.29(19) . . ?
C26 C21 P1 119.38(15) . . ?
C22 C21 P1 121.15(16) . . ?
C23 C22 C21 120.1(2) . . ?
C24 C23 C22 119.8(2) . . ?
C25 C24 C23 120.7(2) . . ?
C24 C25 C26 119.8(2) . . ?
C21 C26 C25 120.2(2) . . ?
C32 C27 C28 119.01(19) . . ?
C32 C27 P1 125.31(17) . . ?
C28 C27 P1 115.68(15) . . ?
C29 C28 C27 120.7(2) . . ?
C30 C29 C28 120.1(2) . . ?
C29 C30 C31 120.0(2) . . ?
C30 C31 C32 120.6(2) . . ?
C27 C32 C31 119.7(2) . . ?
C38 C33 C34 119.12(19) . . ?
C38 C33 P2 118.56(16) . . ?
C34 C33 P2 122.06(16) . . ?
C35 C34 C33 119.9(2) . . ?
C36 C35 C34 120.4(2) . . ?
C35 C36 C37 120.1(2) . . ?
C36 C37 C38 119.8(2) . . ?
C37 C38 C33 120.7(2) . . ?
C44 C39 C40 119.11(19) . . ?
C44 C39 P2 124.00(16) . . ?
C40 C39 P2 116.86(16) . . ?
C41 C40 C39 120.6(2) . . ?
C42 C41 C40 120.0(2) . . ?
C41 C42 C43 120.0(2) . . ?
C42 C43 C44 120.4(2) . . ?
C39 C44 C43 119.9(2) . . ?
C46 C45 C50 118.88(19) . . ?
C46 C45 P2 119.71(16) . . ?
C50 C45 P2 121.37(16) . . ?
C47 C46 C45 120.4(2) . . ?
C48 C47 C46 120.2(2) . . ?
C47 C48 C49 119.9(2) . . ?
C48 C49 C50 120.3(2) . . ?
C49 C50 C45 120.3(2) . . ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.065

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pdss
_database_code_depnum_ccdc_archive 'CCDC 1446633'
_audit_update_record             
;
2016-03-11 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H52 O2.50 P2 Pd S2'
_chemical_formula_weight         949.39

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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.760(2)
_cell_length_b                   12.877(3)
_cell_length_c                   17.948(4)
_cell_angle_alpha                95.401(3)
_cell_angle_beta                 99.297(3)
_cell_angle_gamma                104.257(3)
_cell_volume                     2355.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9684
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      30.53

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.591
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4068
_exptl_absorpt_correction_T_max  0.5123
_exptl_absorpt_process_details   'SADABS 2014/2'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18756
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0388
_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       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.031
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10211
_reflns_number_gt                7872
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+1.5978P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         10211
_refine_ls_number_parameters     570
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.31114(3) 0.24409(2) 0.27998(2) 0.01879(10) Uani 1 1 d . . . . .
S1 S 0.30893(9) 0.40819(8) 0.33756(6) 0.0248(2) Uani 1 1 d . . . . .
S2 S 0.52085(10) 0.32663(8) 0.27043(7) 0.0253(3) Uani 0.913(2) 1 d . . P A 1
S2' S 0.4685(11) 0.3483(9) 0.2259(8) 0.0253(3) Uani 0.087(2) 1 d . . P A 2
P1 P 0.10965(8) 0.16382(7) 0.30667(5) 0.0166(2) Uani 1 1 d . . . . .
P2 P 0.33269(9) 0.09511(8) 0.20468(6) 0.0180(2) Uani 1 1 d . . . . .
O1 O 0.7547(3) 0.7253(2) 0.2892(2) 0.0411(8) Uani 1 1 d . . . . .
O2 O 0.6883(3) 0.7401(2) 0.42438(18) 0.0327(7) Uani 1 1 d . . . . .
C1 C 0.4556(4) 0.5034(3) 0.3351(2) 0.0202(8) Uani 1 1 d . . . . .
C2 C 0.5448(4) 0.4655(3) 0.2895(2) 0.0205(8) Uani 1 1 d . . . . .
C3 C 0.6452(4) 0.5353(3) 0.2667(2) 0.0225(8) Uani 1 1 d . . . . .
C4 C 0.6768(4) 0.6466(3) 0.3043(2) 0.0252(8) Uani 1 1 d . . . . .
C5 C 0.6178(4) 0.6682(3) 0.3742(2) 0.0241(8) Uani 1 1 d . . . . .
C6 C 0.4865(4) 0.6045(3) 0.3759(2) 0.0237(8) Uani 1 1 d . . . . .
C7 C 0.7292(4) 0.5139(4) 0.2066(3) 0.0356(10) Uani 1 1 d . . . . .
C8 C 0.8734(5) 0.5480(4) 0.2464(3) 0.0480(14) Uani 1 1 d . . . . .
H8A H 0.8963 0.6234 0.2706 0.072 Uiso 1 1 calc R U . . .
H8B H 0.9284 0.5411 0.2087 0.072 Uiso 1 1 calc R U . . .
H8C H 0.8875 0.5014 0.2853 0.072 Uiso 1 1 calc R U . . .
C9 C 0.7056(5) 0.5838(5) 0.1436(3) 0.0491(13) Uani 1 1 d . . . . .
H9A H 0.7302 0.6602 0.1659 0.074 Uiso 1 1 calc R U . . .
H9B H 0.6130 0.5621 0.1194 0.074 Uiso 1 1 calc R U . . .
H9C H 0.7587 0.5738 0.1053 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6998(7) 0.3985(4) 0.1670(4) 0.0652(19) Uani 1 1 d . . . . .
H10A H 0.6084 0.3748 0.1405 0.098 Uiso 1 1 calc R U . . .
H10B H 0.7148 0.3508 0.2050 0.098 Uiso 1 1 calc R U . . .
H10C H 0.7571 0.3956 0.1301 0.098 Uiso 1 1 calc R U . . .
C11 C 0.4008(4) 0.6490(3) 0.4247(2) 0.0280(9) Uani 1 1 d . . . . .
C12 C 0.4605(5) 0.7687(4) 0.4579(3) 0.0457(12) Uani 1 1 d . . . . .
H12A H 0.4780 0.8113 0.4165 0.069 Uiso 1 1 calc R U . . .
H12B H 0.5425 0.7764 0.4937 0.069 Uiso 1 1 calc R U . . .
H12C H 0.3993 0.7947 0.4848 0.069 Uiso 1 1 calc R U . . .
C13 C 0.2672(4) 0.6426(4) 0.3750(3) 0.0364(10) Uani 1 1 d . . . . .
H13A H 0.2807 0.6814 0.3313 0.055 Uiso 1 1 calc R U . . .
H13B H 0.2155 0.6757 0.4054 0.055 Uiso 1 1 calc R U . . .
H13C H 0.2207 0.5667 0.3567 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3850(4) 0.5873(4) 0.4933(2) 0.0337(10) Uani 1 1 d . . . . .
H14A H 0.3408 0.5109 0.4750 0.051 Uiso 1 1 calc R U . . .
H14B H 0.3328 0.6182 0.5246 0.051 Uiso 1 1 calc R U . . .
H14C H 0.4713 0.5934 0.5239 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0373(3) 0.2477(3) 0.3648(2) 0.0190(7) Uani 1 1 d . . . . .
C16 C 0.1069(4) 0.2896(3) 0.4382(2) 0.0223(8) Uani 1 1 d . . . . .
H16A H 0.1893 0.2765 0.4550 0.027 Uiso 1 1 calc R U . . .
C17 C 0.0554(4) 0.3507(3) 0.4869(2) 0.0253(8) Uani 1 1 d . . . . .
H17A H 0.1025 0.3795 0.5371 0.030 Uiso 1 1 calc R U . . .
C18 C -0.0645(4) 0.3693(3) 0.4621(2) 0.0268(9) Uani 1 1 d . . . . .
H18A H -0.0994 0.4114 0.4952 0.032 Uiso 1 1 calc R U . . .
C19 C -0.1334(4) 0.3275(3) 0.3900(3) 0.0294(9) Uani 1 1 d . . . . .
H19A H -0.2158 0.3408 0.3736 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0837(4) 0.2658(3) 0.3407(2) 0.0254(8) Uani 1 1 d . . . . .
H20A H -0.1321 0.2363 0.2909 0.030 Uiso 1 1 calc R U . . .
C21 C -0.0160(4) 0.1120(3) 0.2213(2) 0.0250(8) Uani 1 1 d . . . . .
C22 C -0.0310(4) 0.1867(4) 0.1710(2) 0.0321(10) Uani 1 1 d . . . . .
H22A H 0.0244 0.2583 0.1813 0.039 Uiso 1 1 calc R U . . .
C23 C -0.1280(5) 0.1545(5) 0.1058(3) 0.0442(12) Uani 1 1 d . . . . .
H23A H -0.1396 0.2047 0.0715 0.053 Uiso 1 1 calc R U . . .
C24 C -0.2077(4) 0.0501(5) 0.0906(3) 0.0445(13) Uani 1 1 d . . . . .
H24A H -0.2736 0.0289 0.0459 0.053 Uiso 1 1 calc R U . . .
C25 C -0.1925(4) -0.0231(4) 0.1394(3) 0.0407(12) Uani 1 1 d . . . . .
H25A H -0.2474 -0.0950 0.1283 0.049 Uiso 1 1 calc R U . . .
C26 C -0.0965(4) 0.0079(4) 0.2053(2) 0.0292(9) Uani 1 1 d . . . . .
H26A H -0.0862 -0.0429 0.2393 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1171(3) 0.0564(3) 0.3640(2) 0.0185(7) Uani 1 1 d . . . . .
C28 C 0.0045(4) -0.0095(3) 0.3819(2) 0.0250(8) Uani 1 1 d . . . . .
H28A H -0.0784 0.0018 0.3636 0.030 Uiso 1 1 calc R U . . .
C29 C 0.0128(4) -0.0906(3) 0.4259(2) 0.0306(9) Uani 1 1 d . . . . .
H29A H -0.0642 -0.1368 0.4362 0.037 Uiso 1 1 calc R U . . .
C30 C 0.1336(4) -0.1043(3) 0.4551(2) 0.0300(9) Uani 1 1 d . . . . .
H30A H 0.1396 -0.1601 0.4855 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2456(4) -0.0375(3) 0.4402(2) 0.0299(9) Uani 1 1 d . . . . .
H31A H 0.3286 -0.0463 0.4614 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2374(4) 0.0428(3) 0.3943(2) 0.0240(8) Uani 1 1 d . . . . .
H32A H 0.3147 0.0884 0.3838 0.029 Uiso 1 1 calc R U . . .
C33 C 0.4575(3) 0.0338(3) 0.2459(2) 0.0218(8) Uani 1 1 d . . . . .
C34 C 0.4673(4) -0.0649(3) 0.2117(2) 0.0266(9) Uani 1 1 d . . . . .
H34A H 0.4109 -0.0987 0.1647 0.032 Uiso 1 1 calc R U . . .
C35 C 0.5588(4) -0.1143(4) 0.2456(3) 0.0317(10) Uani 1 1 d . . . . .
H35A H 0.5646 -0.1815 0.2217 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6411(4) -0.0667(4) 0.3138(3) 0.0336(10) Uani 1 1 d . . . . .
H36A H 0.7025 -0.1013 0.3371 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6338(4) 0.0304(4) 0.3476(3) 0.0321(10) Uani 1 1 d . . . . .
H37A H 0.6919 0.0637 0.3941 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5418(4) 0.0821(3) 0.3150(2) 0.0276(9) Uani 1 1 d . . . . .
H38A H 0.5369 0.1492 0.3396 0.033 Uiso 1 1 calc R U . . .
C39 C 0.1968(3) -0.0244(3) 0.1677(2) 0.0193(7) Uani 1 1 d . . . . .
C40 C 0.1244(4) -0.0395(3) 0.0939(2) 0.0254(8) Uani 1 1 d . . . . .
H40A H 0.1434 0.0148 0.0619 0.030 Uiso 1 1 calc R U . . .
C41 C 0.0247(4) -0.1333(4) 0.0666(3) 0.0322(10) Uani 1 1 d . . . . .
H41A H -0.0245 -0.1427 0.0163 0.039 Uiso 1 1 calc R U . . .
C42 C -0.0030(4) -0.2126(4) 0.1124(3) 0.0367(11) Uani 1 1 d . . . . .
H42A H -0.0698 -0.2775 0.0933 0.044 Uiso 1 1 calc R U . . .
C43 C 0.0670(4) -0.1979(3) 0.1864(3) 0.0343(10) Uani 1 1 d . . . . .
H43A H 0.0467 -0.2519 0.2184 0.041 Uiso 1 1 calc R U . . .
C44 C 0.1663(4) -0.1044(3) 0.2135(2) 0.0252(8) Uani 1 1 d . . . . .
H44A H 0.2143 -0.0950 0.2641 0.030 Uiso 1 1 calc R U . . .
C45 C 0.3799(3) 0.1443(3) 0.1186(2) 0.0202(8) Uani 1 1 d . . . . .
C46 C 0.4797(4) 0.1181(3) 0.0862(2) 0.0244(8) Uani 1 1 d . . . . .
H46A H 0.5260 0.0711 0.1085 0.029 Uiso 1 1 calc R U . . .
C47 C 0.5111(4) 0.1607(4) 0.0213(2) 0.0322(10) Uani 1 1 d . . . . .
H47A H 0.5799 0.1432 -0.0001 0.039 Uiso 1 1 calc R U . . .
C48 C 0.4445(4) 0.2276(4) -0.0125(2) 0.0355(11) Uani 1 1 d . . . . .
H48A H 0.4659 0.2550 -0.0575 0.043 Uiso 1 1 calc R U . . .
C49 C 0.3467(4) 0.2546(4) 0.0193(3) 0.0362(11) Uani 1 1 d . . . . .
H49A H 0.3008 0.3015 -0.0034 0.043 Uiso 1 1 calc R U . . .
C50 C 0.3148(4) 0.2131(3) 0.0848(2) 0.0276(9) Uani 1 1 d . . . . .
H50A H 0.2473 0.2324 0.1065 0.033 Uiso 1 1 calc R U . . .
O1S O 0.8202(7) 0.5418(7) 0.9711(5) 0.070(3) Uani 0.5 1 d . . P . .
C1S C 0.8863(15) 0.5610(10) 0.9177(7) 0.079(5) Uani 0.5 1 d . . P . .
H1SA H 0.9770 0.5573 0.9350 0.094 Uiso 0.5 1 calc R U P . .
H1SB H 0.8893 0.6345 0.9047 0.094 Uiso 0.5 1 calc R U P . .
C2S C 0.8208(12) 0.4771(11) 0.8481(6) 0.061(3) Uani 0.5 1 d . . P . .
H2SA H 0.8087 0.5124 0.8018 0.074 Uiso 0.5 1 calc R U P . .
H2SB H 0.8741 0.4258 0.8403 0.074 Uiso 0.5 1 calc R U P . .
C3S C 0.6959(12) 0.4215(12) 0.8641(7) 0.065(3) Uani 0.5 1 d . U P . .
H3SA H 0.6779 0.3423 0.8498 0.078 Uiso 0.5 1 calc R U P . .
H3SB H 0.6245 0.4466 0.8358 0.078 Uiso 0.5 1 calc R U P . .
C4S C 0.7085(13) 0.4496(11) 0.9479(7) 0.067(3) Uani 0.5 1 d . U P . .
H4SA H 0.6289 0.4678 0.9596 0.080 Uiso 0.5 1 calc R U P . .
H4SB H 0.7218 0.3882 0.9746 0.080 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S1 2.2705(11) . ?
Pd1 S2 2.2867(11) . ?
Pd1 S2' 2.295(10) . ?
Pd1 P1 2.3072(10) . ?
Pd1 P2 2.3223(11) . ?
S1 C1 1.753(4) . ?
S2 C2 1.735(4) . ?
S2' C2 1.738(13) . ?
P1 C27 1.810(4) . ?
P1 C21 1.821(4) . ?
P1 C15 1.823(4) . ?
P2 C33 1.813(4) . ?
P2 C45 1.824(4) . ?
P2 C39 1.826(4) . ?
O1 C4 1.229(5) . ?
O2 C5 1.233(5) . ?
C1 C6 1.368(6) . ?
C1 C2 1.496(5) . ?
C2 C3 1.370(5) . ?
C3 C4 1.459(6) . ?
C3 C7 1.561(6) . ?
C4 C5 1.527(6) . ?
C5 C6 1.455(5) . ?
C6 C11 1.540(6) . ?
C7 C10 1.519(7) . ?
C7 C8 1.535(7) . ?
C7 C9 1.539(7) . ?
C11 C12 1.536(6) . ?
C11 C14 1.536(6) . ?
C11 C13 1.544(6) . ?
C15 C20 1.386(5) . ?
C15 C16 1.392(5) . ?
C16 C17 1.390(6) . ?
C17 C18 1.381(6) . ?
C18 C19 1.369(6) . ?
C19 C20 1.390(6) . ?
C21 C26 1.380(6) . ?
C21 C22 1.400(6) . ?
C22 C23 1.391(6) . ?
C23 C24 1.380(7) . ?
C24 C25 1.366(7) . ?
C25 C26 1.393(6) . ?
C27 C32 1.380(5) . ?
C27 C28 1.401(5) . ?
C28 C29 1.379(5) . ?
C29 C30 1.380(6) . ?
C30 C31 1.378(6) . ?
C31 C32 1.393(5) . ?
C33 C34 1.394(6) . ?
C33 C38 1.400(6) . ?
C34 C35 1.391(6) . ?
C35 C36 1.378(6) . ?
C36 C37 1.363(7) . ?
C37 C38 1.406(6) . ?
C39 C44 1.386(5) . ?
C39 C40 1.395(5) . ?
C40 C41 1.390(6) . ?
C41 C42 1.376(6) . ?
C42 C43 1.388(7) . ?
C43 C44 1.384(6) . ?
C45 C50 1.383(5) . ?
C45 C46 1.396(5) . ?
C46 C47 1.388(5) . ?
C47 C48 1.373(7) . ?
C48 C49 1.375(7) . ?
C49 C50 1.395(6) . ?
O1S C1S 1.291(13) . ?
O1S C4S 1.438(13) . ?
C1S C2S 1.520(16) . ?
C2S C3S 1.446(17) . ?
C3S C4S 1.490(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pd1 S2 85.58(4) . . ?
S1 Pd1 S2' 82.3(3) . . ?
S1 Pd1 P1 91.60(4) . . ?
S2 Pd1 P1 172.46(4) . . ?
S2' Pd1 P1 160.8(3) . . ?
S1 Pd1 P2 169.03(3) . . ?
S2 Pd1 P2 86.49(4) . . ?
S2' Pd1 P2 87.2(3) . . ?
P1 Pd1 P2 97.17(4) . . ?
C1 S1 Pd1 109.37(14) . . ?
C2 S2 Pd1 108.19(13) . . ?
C2 S2' Pd1 107.8(6) . . ?
C27 P1 C21 109.48(18) . . ?
C27 P1 C15 100.86(16) . . ?
C21 P1 C15 103.53(18) . . ?
C27 P1 Pd1 111.77(12) . . ?
C21 P1 Pd1 112.94(13) . . ?
C15 P1 Pd1 117.29(12) . . ?
C33 P2 C45 106.79(17) . . ?
C33 P2 C39 101.11(17) . . ?
C45 P2 C39 103.34(17) . . ?
C33 P2 Pd1 115.40(14) . . ?
C45 P2 Pd1 105.95(13) . . ?
C39 P2 Pd1 122.81(12) . . ?
C6 C1 C2 123.1(3) . . ?
C6 C1 S1 120.6(3) . . ?
C2 C1 S1 116.2(3) . . ?
C3 C2 C1 122.7(3) . . ?
C3 C2 S2 120.6(3) . . ?
C1 C2 S2 116.6(3) . . ?
C3 C2 S2' 115.1(5) . . ?
C1 C2 S2' 113.6(4) . . ?
C2 C3 C4 114.3(4) . . ?
C2 C3 C7 130.0(4) . . ?
C4 C3 C7 115.7(3) . . ?
O1 C4 C3 126.6(4) . . ?
O1 C4 C5 115.2(4) . . ?
C3 C4 C5 118.0(3) . . ?
O2 C5 C6 126.2(4) . . ?
O2 C5 C4 115.3(3) . . ?
C6 C5 C4 118.5(4) . . ?
C1 C6 C5 113.0(4) . . ?
C1 C6 C11 126.2(3) . . ?
C5 C6 C11 120.7(4) . . ?
C10 C7 C8 107.6(4) . . ?
C10 C7 C9 106.4(5) . . ?
C8 C7 C9 110.4(4) . . ?
C10 C7 C3 117.0(4) . . ?
C8 C7 C3 108.2(4) . . ?
C9 C7 C3 107.1(4) . . ?
C12 C11 C14 106.2(4) . . ?
C12 C11 C6 112.7(3) . . ?
C14 C11 C6 110.5(3) . . ?
C12 C11 C13 106.1(4) . . ?
C14 C11 C13 111.5(3) . . ?
C6 C11 C13 109.8(3) . . ?
C20 C15 C16 120.1(4) . . ?
C20 C15 P1 123.4(3) . . ?
C16 C15 P1 116.5(3) . . ?
C17 C16 C15 119.8(4) . . ?
C18 C17 C16 119.7(4) . . ?
C19 C18 C17 120.6(4) . . ?
C18 C19 C20 120.5(4) . . ?
C15 C20 C19 119.4(4) . . ?
C26 C21 C22 119.8(4) . . ?
C26 C21 P1 124.7(3) . . ?
C22 C21 P1 115.5(3) . . ?
C23 C22 C21 119.1(4) . . ?
C24 C23 C22 120.3(5) . . ?
C25 C24 C23 120.6(4) . . ?
C24 C25 C26 119.8(5) . . ?
C21 C26 C25 120.3(4) . . ?
C32 C27 C28 119.1(3) . . ?
C32 C27 P1 119.1(3) . . ?
C28 C27 P1 121.7(3) . . ?
C29 C28 C27 120.6(4) . . ?
C28 C29 C30 119.7(4) . . ?
C31 C30 C29 120.3(4) . . ?
C30 C31 C32 120.1(4) . . ?
C27 C32 C31 120.1(3) . . ?
C34 C33 C38 118.6(4) . . ?
C34 C33 P2 120.8(3) . . ?
C38 C33 P2 120.5(3) . . ?
C35 C34 C33 120.6(4) . . ?
C36 C35 C34 120.6(4) . . ?
C37 C36 C35 119.7(4) . . ?
C36 C37 C38 121.1(4) . . ?
C33 C38 C37 119.4(4) . . ?
C44 C39 C40 118.6(3) . . ?
C44 C39 P2 119.3(3) . . ?
C40 C39 P2 122.0(3) . . ?
C41 C40 C39 120.6(4) . . ?
C42 C41 C40 120.1(4) . . ?
C41 C42 C43 120.0(4) . . ?
C44 C43 C42 119.9(4) . . ?
C43 C44 C39 120.9(4) . . ?
C50 C45 C46 118.6(3) . . ?
C50 C45 P2 117.9(3) . . ?
C46 C45 P2 123.5(3) . . ?
C47 C46 C45 119.8(4) . . ?
C48 C47 C46 121.1(4) . . ?
C47 C48 C49 119.5(4) . . ?
C48 C49 C50 120.0(4) . . ?
C45 C50 C49 121.0(4) . . ?
C1S O1S C4S 112.3(9) . . ?
O1S C1S C2S 108.6(8) . . ?
C3S C2S C1S 105.5(9) . . ?
C2S C3S C4S 104.6(10) . . ?
O1S C4S C3S 106.0(10) . . ?

_refine_diff_density_max         1.525
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.117

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ptss
_database_code_depnum_ccdc_archive 'CCDC 1446634'
_audit_update_record             
;
2016-03-11 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H48 O2 P2 Pt S2'
_chemical_formula_weight         1002.03

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.82880(10)
_cell_length_b                   27.6805(3)
_cell_length_c                   16.0758(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.0410(10)
_cell_angle_gamma                90
_cell_volume                     4330.68(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27437
_cell_measurement_theta_min      3.0361
_cell_measurement_theta_max      32.4679

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.450
_shelx_estimated_absorpt_T_min   0.479
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.19.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65836
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.042
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8476
_reflns_number_gt                7896
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+5.1419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8476
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.40954(2) 0.42269(2) 0.74154(2) 0.01568(4) Uani 1 1 d . . . . .
S1 S 0.57259(7) 0.46085(2) 0.83502(4) 0.02070(14) Uani 1 1 d . . . . .
S2 S 0.31627(8) 0.49823(3) 0.71592(5) 0.02921(17) Uani 1 1 d . . . . .
P1 P 0.23970(7) 0.39554(2) 0.63729(4) 0.01629(14) Uani 1 1 d . . . . .
P2 P 0.52069(7) 0.34996(2) 0.77103(4) 0.01602(14) Uani 1 1 d . . . . .
O1 O 0.6950(2) 0.63298(8) 0.86866(17) 0.0417(6) Uani 1 1 d . . . . .
O2 O 0.4344(3) 0.66308(9) 0.8482(2) 0.0656(9) Uani 1 1 d . . . . .
C1 C 0.5326(3) 0.52260(9) 0.83757(17) 0.0179(5) Uani 1 1 d . . . . .
C2 C 0.4086(3) 0.54103(10) 0.77991(17) 0.0192(6) Uani 1 1 d . . . . .
C3 C 0.3621(3) 0.58826(10) 0.77965(17) 0.0203(6) Uani 1 1 d . . . . .
C4 C 0.4577(3) 0.62135(10) 0.8278(2) 0.0294(7) Uani 1 1 d . . . . .
C5 C 0.6000(3) 0.60386(11) 0.86415(19) 0.0263(6) Uani 1 1 d . . . . .
C6 C 0.6174(3) 0.55310(10) 0.88968(18) 0.0209(6) Uani 1 1 d . . . . .
C7 C 0.2225(3) 0.60631(10) 0.73295(18) 0.0247(6) Uani 1 1 d . . . . .
C8 C 0.1040(3) 0.57949(13) 0.7658(2) 0.0401(8) Uani 1 1 d . . . . .
H8A H 0.1092 0.5450 0.7529 0.060 Uiso 1 1 calc R U . . .
H8B H 0.0161 0.5925 0.7388 0.060 Uiso 1 1 calc R U . . .
H8C H 0.1110 0.5839 0.8268 0.060 Uiso 1 1 calc R U . . .
C9 C 0.2167(4) 0.60044(14) 0.6378(2) 0.0397(8) Uani 1 1 d . . . . .
H9A H 0.2159 0.5660 0.6237 0.060 Uiso 1 1 calc R U . . .
H9B H 0.2975 0.6158 0.6196 0.060 Uiso 1 1 calc R U . . .
H9C H 0.1331 0.6158 0.6093 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1957(4) 0.66058(12) 0.7462(3) 0.0470(10) Uani 1 1 d . . . . .
H10A H 0.1069 0.6696 0.7145 0.071 Uiso 1 1 calc R U . . .
H10B H 0.2688 0.6797 0.7265 0.071 Uiso 1 1 calc R U . . .
H10C H 0.1944 0.6668 0.8061 0.071 Uiso 1 1 calc R U . . .
C11 C 0.7372(3) 0.54111(10) 0.95913(18) 0.0239(6) Uani 1 1 d . . . . .
C12 C 0.7204(3) 0.49350(12) 1.0057(2) 0.0334(7) Uani 1 1 d . . . . .
H12A H 0.7386 0.4663 0.9699 0.050 Uiso 1 1 calc R U . . .
H12B H 0.6264 0.4911 1.0191 0.050 Uiso 1 1 calc R U . . .
H12C H 0.7855 0.4927 1.0577 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7443(3) 0.58059(12) 1.0279(2) 0.0332(7) Uani 1 1 d . . . . .
H13A H 0.7579 0.6122 1.0029 0.050 Uiso 1 1 calc R U . . .
H13B H 0.8213 0.5737 1.0720 0.050 Uiso 1 1 calc R U . . .
H13C H 0.6583 0.5808 1.0522 0.050 Uiso 1 1 calc R U . . .
C14 C 0.8729(3) 0.54069(13) 0.9215(2) 0.0367(8) Uani 1 1 d . . . . .
H14A H 0.8726 0.5136 0.8823 0.055 Uiso 1 1 calc R U . . .
H14B H 0.9502 0.5372 0.9667 0.055 Uiso 1 1 calc R U . . .
H14C H 0.8823 0.5711 0.8915 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0790(3) 0.42852(9) 0.64099(18) 0.0194(6) Uani 1 1 d . . . . .
C16 C 0.0339(3) 0.43294(10) 0.71903(19) 0.0236(6) Uani 1 1 d . . . . .
H16A H 0.0895 0.4209 0.7678 0.028 Uiso 1 1 calc R U . . .
C17 C -0.0913(3) 0.45470(11) 0.7266(2) 0.0298(7) Uani 1 1 d . . . . .
H17A H -0.1221 0.4567 0.7799 0.036 Uiso 1 1 calc R U . . .
C18 C -0.1704(3) 0.47335(11) 0.6566(2) 0.0331(8) Uani 1 1 d . . . . .
H18A H -0.2559 0.4883 0.6615 0.040 Uiso 1 1 calc R U . . .
C19 C -0.1253(3) 0.47025(11) 0.5788(2) 0.0313(7) Uani 1 1 d . . . . .
H19A H -0.1791 0.4838 0.5308 0.038 Uiso 1 1 calc R U . . .
C20 C -0.0016(3) 0.44733(10) 0.57063(19) 0.0227(6) Uani 1 1 d . . . . .
H20A H 0.0276 0.4446 0.5169 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2880(3) 0.40626(10) 0.53333(17) 0.0189(6) Uani 1 1 d . . . . .
C22 C 0.2129(3) 0.38624(10) 0.46122(18) 0.0236(6) Uani 1 1 d . . . . .
H22A H 0.1328 0.3678 0.4659 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2541(3) 0.39312(11) 0.38305(19) 0.0288(7) Uani 1 1 d . . . . .
H23A H 0.2024 0.3794 0.3344 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3707(3) 0.42000(11) 0.3758(2) 0.0315(7) Uani 1 1 d . . . . .
H24A H 0.3994 0.4244 0.3223 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4456(3) 0.44042(11) 0.4462(2) 0.0281(7) Uani 1 1 d . . . . .
H25A H 0.5250 0.4591 0.4409 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4047(3) 0.43370(10) 0.52486(19) 0.0231(6) Uani 1 1 d . . . . .
H26A H 0.4564 0.4478 0.5731 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1835(3) 0.33244(10) 0.63274(17) 0.0199(6) Uani 1 1 d . . . . .
C28 C 0.2685(3) 0.29760(10) 0.60468(19) 0.0248(6) Uani 1 1 d . . . . .
H28A H 0.3484 0.3073 0.5820 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2377(3) 0.24873(11) 0.6094(2) 0.0308(7) Uani 1 1 d . . . . .
H29A H 0.2973 0.2252 0.5910 0.037 Uiso 1 1 calc R U . . .
C30 C 0.1206(3) 0.23438(11) 0.6409(2) 0.0331(7) Uani 1 1 d . . . . .
H30A H 0.1006 0.2010 0.6455 0.040 Uiso 1 1 calc R U . . .
C31 C 0.0322(3) 0.26873(11) 0.6659(2) 0.0332(7) Uani 1 1 d . . . . .
H31A H -0.0502 0.2588 0.6857 0.040 Uiso 1 1 calc R U . . .
C32 C 0.0634(3) 0.31775(10) 0.6622(2) 0.0262(6) Uani 1 1 d . . . . .
H32A H 0.0027 0.3411 0.6797 0.031 Uiso 1 1 calc R U . . .
C33 C 0.6719(3) 0.35345(9) 0.85216(17) 0.0194(6) Uani 1 1 d . . . . .
C34 C 0.8049(3) 0.35451(11) 0.8328(2) 0.0263(6) Uani 1 1 d . . . . .
H34A H 0.8203 0.3528 0.7759 0.032 Uiso 1 1 calc R U . . .
C35 C 0.9158(3) 0.35807(12) 0.8965(2) 0.0345(8) Uani 1 1 d . . . . .
H35A H 1.0066 0.3591 0.8826 0.041 Uiso 1 1 calc R U . . .
C36 C 0.8955(4) 0.36007(11) 0.9793(2) 0.0360(8) Uani 1 1 d . . . . .
H36A H 0.9718 0.3621 1.0226 0.043 Uiso 1 1 calc R U . . .
C37 C 0.7630(4) 0.35914(12) 0.9992(2) 0.0365(8) Uani 1 1 d . . . . .
H37A H 0.7485 0.3605 1.0564 0.044 Uiso 1 1 calc R U . . .
C38 C 0.6512(3) 0.35619(11) 0.93638(19) 0.0287(7) Uani 1 1 d . . . . .
H38A H 0.5606 0.3560 0.9505 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4240(3) 0.30274(10) 0.81545(17) 0.0198(6) Uani 1 1 d . . . . .
C40 C 0.4849(3) 0.25821(10) 0.8386(2) 0.0269(7) Uani 1 1 d . . . . .
H40A H 0.5762 0.2518 0.8286 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4121(3) 0.22348(11) 0.8761(2) 0.0326(7) Uani 1 1 d . . . . .
H41A H 0.4524 0.1929 0.8904 0.039 Uiso 1 1 calc R U . . .
C42 C 0.2808(4) 0.23345(12) 0.8927(2) 0.0367(8) Uani 1 1 d . . . . .
H42A H 0.2309 0.2095 0.9182 0.044 Uiso 1 1 calc R U . . .
C43 C 0.2213(3) 0.27798(12) 0.8726(2) 0.0343(8) Uani 1 1 d . . . . .
H43A H 0.1319 0.2849 0.8854 0.041 Uiso 1 1 calc R U . . .
C44 C 0.2929(3) 0.31264(10) 0.83355(18) 0.0235(6) Uani 1 1 d . . . . .
H44A H 0.2519 0.3432 0.8192 0.028 Uiso 1 1 calc R U . . .
C45 C 0.5927(3) 0.32665(10) 0.68006(17) 0.0193(6) Uani 1 1 d . . . . .
C46 C 0.5936(3) 0.27818(10) 0.65635(19) 0.0249(6) Uani 1 1 d . . . . .
H46A H 0.5547 0.2543 0.6884 0.030 Uiso 1 1 calc R U . . .
C47 C 0.6517(3) 0.26487(12) 0.5854(2) 0.0316(7) Uani 1 1 d . . . . .
H47A H 0.6502 0.2320 0.5685 0.038 Uiso 1 1 calc R U . . .
C48 C 0.7116(3) 0.29913(12) 0.5394(2) 0.0313(7) Uani 1 1 d . . . . .
H48A H 0.7521 0.2897 0.4916 0.038 Uiso 1 1 calc R U . . .
C49 C 0.7124(3) 0.34715(12) 0.56307(19) 0.0288(7) Uani 1 1 d . . . . .
H49A H 0.7543 0.3707 0.5319 0.035 Uiso 1 1 calc R U . . .
C50 C 0.6518(3) 0.36108(10) 0.63271(18) 0.0225(6) Uani 1 1 d . . . . .
H50A H 0.6508 0.3942 0.6480 0.027 Uiso 1 1 calc R U . . .


_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 2.2953(7) . ?
Pt1 S2 2.2971(7) . ?
Pt1 P2 2.3078(7) . ?
Pt1 P1 2.3190(7) . ?
S1 C1 1.756(3) . ?
S2 C2 1.739(3) . ?
P1 C21 1.824(3) . ?
P1 C27 1.830(3) . ?
P1 C15 1.833(3) . ?
P2 C39 1.820(3) . ?
P2 C45 1.829(3) . ?
P2 C33 1.837(3) . ?
O1 C5 1.228(4) . ?
O2 C4 1.231(4) . ?
C1 C6 1.384(4) . ?
C1 C2 1.512(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.455(4) . ?
C3 C7 1.552(4) . ?
C4 C5 1.518(4) . ?
C5 C6 1.467(4) . ?
C6 C11 1.541(4) . ?
C7 C9 1.531(4) . ?
C7 C8 1.537(4) . ?
C7 C10 1.545(4) . ?
C11 C12 1.536(4) . ?
C11 C14 1.540(4) . ?
C11 C13 1.549(4) . ?
C15 C20 1.388(4) . ?
C15 C16 1.393(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.375(5) . ?
C18 C19 1.387(5) . ?
C19 C20 1.394(4) . ?
C21 C26 1.398(4) . ?
C21 C22 1.399(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.385(5) . ?
C24 C25 1.381(5) . ?
C25 C26 1.392(4) . ?
C27 C28 1.392(4) . ?
C27 C32 1.392(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.379(5) . ?
C30 C31 1.385(5) . ?
C31 C32 1.394(4) . ?
C33 C34 1.386(4) . ?
C33 C38 1.399(4) . ?
C34 C35 1.391(4) . ?
C35 C36 1.375(5) . ?
C36 C37 1.384(5) . ?
C37 C38 1.387(4) . ?
C39 C44 1.388(4) . ?
C39 C40 1.398(4) . ?
C40 C41 1.386(4) . ?
C41 C42 1.382(5) . ?
C42 C43 1.383(5) . ?
C43 C44 1.390(4) . ?
C45 C46 1.395(4) . ?
C45 C50 1.396(4) . ?
C46 C47 1.395(4) . ?
C47 C48 1.384(5) . ?
C48 C49 1.382(4) . ?
C49 C50 1.394(4) . ?

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 S2 85.58(2) . . ?
S1 Pt1 P2 89.99(2) . . ?
S2 Pt1 P2 175.17(3) . . ?
S1 Pt1 P1 171.26(2) . . ?
S2 Pt1 P1 86.36(2) . . ?
P2 Pt1 P1 97.93(2) . . ?
C1 S1 Pt1 108.97(10) . . ?
C2 S2 Pt1 110.61(10) . . ?
C21 P1 C27 103.56(13) . . ?
C21 P1 C15 106.55(13) . . ?
C27 P1 C15 102.70(12) . . ?
C21 P1 Pt1 110.86(9) . . ?
C27 P1 Pt1 121.40(9) . . ?
C15 P1 Pt1 110.59(9) . . ?
C39 P2 C45 110.01(13) . . ?
C39 P2 C33 100.02(12) . . ?
C45 P2 C33 102.76(13) . . ?
C39 P2 Pt1 116.68(9) . . ?
C45 P2 Pt1 111.63(9) . . ?
C33 P2 Pt1 114.37(9) . . ?
C6 C1 C2 122.1(2) . . ?
C6 C1 S1 119.4(2) . . ?
C2 C1 S1 118.56(19) . . ?
C3 C2 C1 123.9(2) . . ?
C3 C2 S2 119.8(2) . . ?
C1 C2 S2 116.21(19) . . ?
C2 C3 C4 113.9(3) . . ?
C2 C3 C7 125.1(3) . . ?
C4 C3 C7 121.1(2) . . ?
O2 C4 C3 127.0(3) . . ?
O2 C4 C5 113.1(3) . . ?
C3 C4 C5 119.7(3) . . ?
O1 C5 C6 123.7(3) . . ?
O1 C5 C4 117.8(3) . . ?
C6 C5 C4 118.5(2) . . ?
C1 C6 C5 112.2(3) . . ?
C1 C6 C11 129.9(3) . . ?
C5 C6 C11 117.1(2) . . ?
C9 C7 C8 111.6(3) . . ?
C9 C7 C10 105.0(3) . . ?
C8 C7 C10 105.7(3) . . ?
C9 C7 C3 110.9(2) . . ?
C8 C7 C3 109.9(2) . . ?
C10 C7 C3 113.8(3) . . ?
C12 C11 C14 110.0(3) . . ?
C12 C11 C6 114.5(2) . . ?
C14 C11 C6 109.4(2) . . ?
C12 C11 C13 104.8(3) . . ?
C14 C11 C13 109.3(2) . . ?
C6 C11 C13 108.6(2) . . ?
C20 C15 C16 118.9(3) . . ?
C20 C15 P1 123.8(2) . . ?
C16 C15 P1 117.2(2) . . ?
C17 C16 C15 120.9(3) . . ?
C18 C17 C16 119.8(3) . . ?
C17 C18 C19 119.9(3) . . ?
C18 C19 C20 120.4(3) . . ?
C15 C20 C19 120.0(3) . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 P1 120.0(2) . . ?
C22 C21 P1 121.3(2) . . ?
C23 C22 C21 120.6(3) . . ?
C24 C23 C22 120.0(3) . . ?
C25 C24 C23 120.2(3) . . ?
C24 C25 C26 120.1(3) . . ?
C25 C26 C21 120.4(3) . . ?
C28 C27 C32 118.9(3) . . ?
C28 C27 P1 118.9(2) . . ?
C32 C27 P1 122.1(2) . . ?
C29 C28 C27 120.7(3) . . ?
C30 C29 C28 120.0(3) . . ?
C29 C30 C31 119.9(3) . . ?
C30 C31 C32 120.3(3) . . ?
C27 C32 C31 120.1(3) . . ?
C34 C33 C38 119.0(3) . . ?
C34 C33 P2 122.5(2) . . ?
C38 C33 P2 118.5(2) . . ?
C33 C34 C35 120.3(3) . . ?
C36 C35 C34 120.7(3) . . ?
C35 C36 C37 119.5(3) . . ?
C36 C37 C38 120.5(3) . . ?
C37 C38 C33 120.1(3) . . ?
C44 C39 C40 119.6(3) . . ?
C44 C39 P2 119.5(2) . . ?
C40 C39 P2 120.7(2) . . ?
C41 C40 C39 120.0(3) . . ?
C42 C41 C40 119.9(3) . . ?
C41 C42 C43 120.5(3) . . ?
C42 C43 C44 119.8(3) . . ?
C39 C44 C43 120.1(3) . . ?
C46 C45 C50 119.3(3) . . ?
C46 C45 P2 125.1(2) . . ?
C50 C45 P2 115.6(2) . . ?
C47 C46 C45 119.8(3) . . ?
C48 C47 C46 120.7(3) . . ?
C49 C48 C47 119.8(3) . . ?
C48 C49 C50 120.0(3) . . ?
C49 C50 C45 120.4(3) . . ?

_refine_diff_density_max         1.104
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.076

