# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1502797'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2016-11-16 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            'C36 H28 O2 P2 Pd S'
_chemical_formula_weight         692.98

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                   9.0944(7)
_cell_length_b                   11.4218(9)
_cell_length_c                   15.9032(12)
_cell_angle_alpha                95.9441(8)
_cell_angle_beta                 103.4741(8)
_cell_angle_gamma                102.0487(8)
_cell_volume                     1550.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6372
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             704.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_reflns_number            12421
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.334
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7119
_reflns_number_gt                5718
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0437P)²+0.9896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6588
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
C1 C 0.3370(3) 0.2749(2) 0.12850(17) 0.0336(5) Uani 1 1 d . . . . .
C2 C 0.2017(3) 0.1873(2) 0.08497(18) 0.0374(6) Uani 1 1 d . . . . .
C3 C 0.1057(4) 0.1989(3) 0.0062(2) 0.0477(7) Uani 1 1 d . . . . .
C4 C 0.2789(3) 0.3930(3) 0.01201(18) 0.0414(6) Uani 1 1 d . . . . .
C5 C 0.1458(4) 0.3027(3) -0.0294(2) 0.0481(7) Uani 1 1 d . . . . .
C6 C 0.3716(3) 0.3766(2) 0.09011(16) 0.0337(5) Uani 1 1 d . . . . .
C7 C 0.1901(4) 0.0046(2) 0.2761(2) 0.0450(7) Uani 1 1 d . . . . .
C8 C 0.0291(5) -0.0259(4) 0.2523(4) 0.0712(11) Uani 1 1 d . . . . .
C9 C -0.0501(6) -0.0696(5) 0.3106(5) 0.0982(18) Uani 1 1 d . . . . .
C10 C 0.0281(7) -0.0844(4) 0.3920(4) 0.0962(18) Uani 1 1 d . . . . .
C11 C 0.1872(7) -0.0570(5) 0.4155(3) 0.0903(15) Uani 1 1 d . . . . .
C12 C 0.2681(5) -0.0116(4) 0.3576(3) 0.0656(10) Uani 1 1 d . . . . .
C13 C 0.3705(3) -0.0521(3) 0.15736(18) 0.0417(6) Uani 1 1 d . . . . .
C14 C 0.2843(4) -0.1709(3) 0.1412(2) 0.0529(8) Uani 1 1 d . . . . .
H14 H 0.1951 -0.1902 0.1610 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3291(6) -0.2613(4) 0.0959(3) 0.0747(11) Uani 1 1 d . . . . .
H15 H 0.2693 -0.3407 0.0844 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4607(6) -0.2335(4) 0.0685(3) 0.0843(13) Uani 1 1 d . . . . .
H25 H 0.4909 -0.2946 0.0384 0.101 Uiso 1 1 calc R U . . .
C17 C 0.5493(6) -0.1179(5) 0.0842(3) 0.0923(15) Uani 1 1 d . . . . .
H17 H 0.6393 -0.1006 0.0649 0.111 Uiso 1 1 calc R U . . .
C18 C 0.5048(5) -0.0240(4) 0.1296(3) 0.0717(11) Uani 1 1 d . . . . .
H27 H 0.5648 0.0553 0.1406 0.086 Uiso 1 1 calc R U . . .
C19 C 0.5058(4) 0.7441(4) 0.4080(2) 0.0577(8) Uani 1 1 d . . . . .
C20 C 0.4787(4) 0.6280(4) 0.4242(2) 0.0599(9) Uani 1 1 d . . . . .
C21 C 0.5099(4) 0.5369(3) 0.37114(19) 0.0476(7) Uani 1 1 d . . . . .
H21 H 0.4913 0.4578 0.3828 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5689(3) 0.5643(2) 0.30065(17) 0.0370(6) Uani 1 1 d . . . . .
C23 C 0.5940(4) 0.6830(3) 0.2843(2) 0.0516(8) Uani 1 1 d . . . . .
C24 C 0.5625(4) 0.7723(3) 0.3380(3) 0.0619(9) Uani 1 1 d . . . . .
C25 C 0.9958(5) 0.4489(5) 0.1535(3) 0.0766(12) Uani 1 1 d . . . . .
C26 C 1.1057(4) 0.5354(4) 0.2152(3) 0.0729(11) Uani 1 1 d . . . . .
C27 C 1.0642(4) 0.5984(4) 0.2791(3) 0.0685(10) Uani 1 1 d . . . . .
C28 C 0.9110(4) 0.5746(3) 0.2837(2) 0.0525(8) Uani 1 1 d . . . . .
C29 C 0.8415(4) 0.4229(4) 0.1569(2) 0.0601(9) Uani 1 1 d . . . . .
C30 C 0.7981(3) 0.4861(3) 0.22294(18) 0.0391(6) Uani 1 1 d . . . . .
C60 C 0.8231(4) 0.2629(3) 0.3841(2) 0.0615(10) Uani 1 1 d . . . . .
C61 C 0.8884(5) 0.2415(4) 0.3158(3) 0.0833(13) Uani 1 1 d . . . . .
H61 H 0.8236 0.2047 0.2610 0.100 Uiso 1 1 calc R U . . .
C62 C 1.0482(6) 0.2735(5) 0.3266(5) 0.113(2) Uani 1 1 d . . . . .
H62 H 1.0904 0.2596 0.2796 0.135 Uiso 1 1 calc R U . . .
C63 C 1.1411(6) 0.3251(8) 0.4067(6) 0.170(4) Uani 1 1 d . . . . .
H63 H 1.2488 0.3406 0.4167 0.204 Uiso 1 1 calc R U . . .
C64 C 1.0788(8) 0.3538(12) 0.4712(4) 0.288(8) Uani 1 1 d . . . . .
H64 H 1.1437 0.3957 0.5247 0.346 Uiso 1 1 calc R U . . .
C65 C 0.9181(7) 0.3227(9) 0.4608(3) 0.205(5) Uani 1 1 d . . . . .
H65 H 0.8771 0.3434 0.5071 0.246 Uiso 1 1 calc R U . . .
H100 H 0.440(4) 0.611(3) 0.470(2) 0.065(11) Uiso 1 1 d . . . . .
H101 H 0.573(4) 0.843(3) 0.329(2) 0.065(11) Uiso 1 1 d . . . . .
H102 H 0.483(4) 0.804(3) 0.445(2) 0.069(11) Uiso 1 1 d . . . . .
H103 H 0.626(4) 0.696(3) 0.236(2) 0.065(11) Uiso 1 1 d . . . . .
H104 H 1.213(5) 0.554(4) 0.211(3) 0.085(13) Uiso 1 1 d . . . . .
H105 H 1.141(5) 0.661(4) 0.325(3) 0.100(15) Uiso 1 1 d . . . . .
H106 H 0.886(4) 0.618(3) 0.332(2) 0.056(9) Uiso 1 1 d . . . . .
H107 H -0.154(6) -0.087(4) 0.297(3) 0.092(15) Uiso 1 1 d . . . . .
H108 H 0.236(5) -0.059(4) 0.467(3) 0.087(15) Uiso 1 1 d . . . . .
H109 H 0.021(4) 0.143(3) -0.019(2) 0.052(9) Uiso 1 1 d . . . . .
H110 H 0.082(4) 0.311(3) -0.086(2) 0.045(8) Uiso 1 1 d . . . . .
H111 H 0.301(4) 0.460(3) -0.012(2) 0.058(10) Uiso 1 1 d . . . . .
H112 H 0.362(5) 0.011(4) 0.374(3) 0.070(13) Uiso 1 1 d . . . . .
H113 H -0.025(5) -0.113(4) 0.431(3) 0.097(14) Uiso 1 1 d . . . . .
H114 H 1.017(5) 0.413(4) 0.113(3) 0.080(14) Uiso 1 1 d . . . . .
H115 H 0.772(4) 0.362(3) 0.122(2) 0.064(11) Uiso 1 1 d . . . . .
H116 H -0.013(5) -0.012(4) 0.209(3) 0.064(14) Uiso 1 1 d . . . . .
O1 O 0.5081(2) 0.46475(17) 0.13061(12) 0.0430(4) Uani 1 1 d . . . . .
O2 O 0.1623(2) 0.08348(17) 0.12202(14) 0.0482(5) Uani 1 1 d . . . . .
P1 P 0.59845(8) 0.44331(6) 0.22887(4) 0.03526(15) Uani 1 1 d . . . . .
P2 P 0.30139(8) 0.06939(6) 0.20496(5) 0.03636(16) Uani 1 1 d . . . . .
Pd1 Pd 0.47628(2) 0.25178(2) 0.24098(2) 0.03474(8) Uani 1 1 d . . . . .
S1 S 0.62045(10) 0.21436(9) 0.37536(5) 0.0592(2) Uani 1 1 d . . . . .


_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
C1 C6 1.380(4) . ?
C1 C2 1.393(4) . ?
C1 Pd1 2.014(3) . ?
C2 C3 1.386(4) . ?
C2 O2 1.396(3) . ?
C3 C5 1.383(4) . ?
C3 H109 0.88(3) . ?
C4 C6 1.384(4) . ?
C4 C5 1.390(4) . ?
C4 H111 0.90(4) . ?
C5 H110 0.98(3) . ?
C6 O1 1.393(3) . ?
C7 C12 1.375(5) . ?
C7 C8 1.382(5) . ?
C7 P2 1.802(3) . ?
C8 C9 1.373(7) . ?
C8 H116 0.76(4) . ?
C9 C10 1.370(8) . ?
C9 H107 0.89(5) . ?
C10 C11 1.365(8) . ?
C10 H113 0.92(5) . ?
C11 C12 1.384(5) . ?
C11 H108 0.84(4) . ?
C12 H112 0.81(4) . ?
C13 C18 1.381(4) . ?
C13 C14 1.383(4) . ?
C13 P2 1.806(3) . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.355(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(7) . ?
C16 H25 0.9300 . ?
C17 C18 1.411(6) . ?
C17 H17 0.9300 . ?
C18 H27 0.9300 . ?
C19 C20 1.361(5) . ?
C19 C24 1.372(5) . ?
C19 H102 0.93(4) . ?
C20 C21 1.389(5) . ?
C20 H100 0.90(4) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(4) . ?
C22 P1 1.804(3) . ?
C23 C24 1.381(5) . ?
C23 H103 0.90(4) . ?
C24 H101 0.82(4) . ?
C25 C26 1.367(6) . ?
C25 C29 1.387(5) . ?
C25 H114 0.82(4) . ?
C26 C27 1.354(6) . ?
C26 H104 0.97(4) . ?
C27 C28 1.384(5) . ?
C27 H105 0.99(5) . ?
C28 C30 1.383(4) . ?
C28 H106 0.97(3) . ?
C29 C30 1.392(4) . ?
C29 H115 0.87(4) . ?
C30 P1 1.807(3) . ?
C60 C65 1.338(6) . ?
C60 C61 1.378(6) . ?
C60 S1 1.778(4) . ?
C61 C62 1.387(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.350(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.327(13) . ?
C63 H63 0.9300 . ?
C64 C65 1.395(9) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
O1 P1 1.6559(19) . ?
O2 P2 1.648(2) . ?
P1 Pd1 2.2867(7) . ?
P2 Pd1 2.2677(7) . ?
Pd1 S1 2.3635(8) . ?

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
C6 C1 C2 116.8(2) . . ?
C6 C1 Pd1 122.03(19) . . ?
C2 C1 Pd1 121.16(19) . . ?
C3 C2 C1 122.6(3) . . ?
C3 C2 O2 118.9(2) . . ?
C1 C2 O2 118.5(2) . . ?
C5 C3 C2 118.2(3) . . ?
C5 C3 H109 121(2) . . ?
C2 C3 H109 120(2) . . ?
C6 C4 C5 118.3(3) . . ?
C6 C4 H111 122(2) . . ?
C5 C4 H111 120(2) . . ?
C3 C5 C4 121.2(3) . . ?
C3 C5 H110 119.3(18) . . ?
C4 C5 H110 119.4(18) . . ?
C1 C6 C4 122.8(2) . . ?
C1 C6 O1 118.4(2) . . ?
C4 C6 O1 118.7(2) . . ?
C12 C7 C8 119.2(3) . . ?
C12 C7 P2 118.8(3) . . ?
C8 C7 P2 122.0(3) . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H116 122(3) . . ?
C7 C8 H116 119(3) . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H107 118(3) . . ?
C8 C9 H107 121(3) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H113 119(3) . . ?
C9 C10 H113 121(3) . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 H108 120(3) . . ?
C12 C11 H108 119(3) . . ?
C7 C12 C11 120.7(4) . . ?
C7 C12 H112 120(3) . . ?
C11 C12 H112 119(3) . . ?
C18 C13 C14 119.6(3) . . ?
C18 C13 P2 119.0(3) . . ?
C14 C13 P2 121.2(2) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H25 119.4 . . ?
C17 C16 H25 119.4 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 118.7(4) . . ?
C13 C18 H27 120.6 . . ?
C17 C18 H27 120.6 . . ?
C20 C19 C24 120.2(3) . . ?
C20 C19 H102 119(2) . . ?
C24 C19 H102 121(2) . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H100 119(2) . . ?
C21 C20 H100 120(2) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 118.8(3) . . ?
C21 C22 P1 119.1(2) . . ?
C23 C22 P1 121.9(2) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H103 124(2) . . ?
C22 C23 H103 116(2) . . ?
C19 C24 C23 120.1(4) . . ?
C19 C24 H101 117(3) . . ?
C23 C24 H101 123(3) . . ?
C26 C25 C29 120.3(4) . . ?
C26 C25 H114 122(3) . . ?
C29 C25 H114 118(3) . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H104 120(2) . . ?
C25 C26 H104 120(2) . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H105 122(3) . . ?
C28 C27 H105 117(3) . . ?
C30 C28 C27 120.3(3) . . ?
C30 C28 H106 121(2) . . ?
C27 C28 H106 119(2) . . ?
C25 C29 C30 119.8(4) . . ?
C25 C29 H115 122(2) . . ?
C30 C29 H115 118(2) . . ?
C28 C30 C29 118.7(3) . . ?
C28 C30 P1 122.8(2) . . ?
C29 C30 P1 118.4(2) . . ?
C65 C60 C61 117.8(4) . . ?
C65 C60 S1 118.8(4) . . ?
C61 C60 S1 123.3(3) . . ?
C60 C61 C62 121.8(5) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C63 C62 C61 118.5(6) . . ?
C63 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
C64 C63 C62 120.0(6) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 121.6(7) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 H64 119.2 . . ?
C60 C65 C64 119.9(7) . . ?
C60 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C6 O1 P1 114.28(16) . . ?
C2 O2 P2 113.69(16) . . ?
O1 P1 C22 102.74(12) . . ?
O1 P1 C30 99.79(11) . . ?
C22 P1 C30 106.92(12) . . ?
O1 P1 Pd1 104.82(7) . . ?
C22 P1 Pd1 115.38(9) . . ?
C30 P1 Pd1 123.84(10) . . ?
O2 P2 C7 101.47(13) . . ?
O2 P2 C13 101.91(12) . . ?
C7 P2 C13 106.08(13) . . ?
O2 P2 Pd1 105.56(7) . . ?
C7 P2 Pd1 124.28(10) . . ?
C13 P2 Pd1 114.45(10) . . ?
C1 Pd1 P2 79.62(8) . . ?
C1 Pd1 P1 79.37(8) . . ?
P2 Pd1 P1 158.94(3) . . ?
C1 Pd1 S1 175.08(8) . . ?
P2 Pd1 S1 96.30(3) . . ?
P1 Pd1 S1 104.75(3) . . ?
C60 S1 Pd1 109.66(11) . . ?

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
C6 C1 C2 C3 0.8(4) . . . . ?
Pd1 C1 C2 C3 -178.2(2) . . . . ?
C6 C1 C2 O2 -179.6(2) . . . . ?
Pd1 C1 C2 O2 1.4(3) . . . . ?
C1 C2 C3 C5 -0.8(5) . . . . ?
O2 C2 C3 C5 179.6(3) . . . . ?
C2 C3 C5 C4 0.2(5) . . . . ?
C6 C4 C5 C3 0.3(5) . . . . ?
C2 C1 C6 C4 -0.2(4) . . . . ?
Pd1 C1 C6 C4 178.8(2) . . . . ?
C2 C1 C6 O1 -178.4(2) . . . . ?
Pd1 C1 C6 O1 0.6(3) . . . . ?
C5 C4 C6 C1 -0.3(4) . . . . ?
C5 C4 C6 O1 177.8(3) . . . . ?
C12 C7 C8 C9 1.2(6) . . . . ?
P2 C7 C8 C9 -176.9(4) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C8 C9 C10 C11 -0.9(8) . . . . ?
C9 C10 C11 C12 1.6(8) . . . . ?
C8 C7 C12 C11 -0.5(6) . . . . ?
P2 C7 C12 C11 177.7(3) . . . . ?
C10 C11 C12 C7 -0.9(7) . . . . ?
C18 C13 C14 C15 -1.4(5) . . . . ?
P2 C13 C14 C15 172.7(3) . . . . ?
C13 C14 C15 C16 1.2(6) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C18 -0.2(8) . . . . ?
C14 C13 C18 C17 0.8(6) . . . . ?
P2 C13 C18 C17 -173.4(3) . . . . ?
C16 C17 C18 C13 0.0(7) . . . . ?
C24 C19 C20 C21 0.9(6) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C20 C21 C22 P1 -176.6(3) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
P1 C22 C23 C24 176.6(3) . . . . ?
C20 C19 C24 C23 -0.8(6) . . . . ?
C22 C23 C24 C19 -0.1(6) . . . . ?
C29 C25 C26 C27 -1.5(7) . . . . ?
C25 C26 C27 C28 1.2(7) . . . . ?
C26 C27 C28 C30 -0.1(6) . . . . ?
C26 C25 C29 C30 0.7(6) . . . . ?
C27 C28 C30 C29 -0.7(5) . . . . ?
C27 C28 C30 P1 175.9(3) . . . . ?
C25 C29 C30 C28 0.4(5) . . . . ?
C25 C29 C30 P1 -176.4(3) . . . . ?
C65 C60 C61 C62 4.0(8) . . . . ?
S1 C60 C61 C62 -175.6(3) . . . . ?
C60 C61 C62 C63 1.0(8) . . . . ?
C61 C62 C63 C64 -5.8(12) . . . . ?
C62 C63 C64 C65 5.6(17) . . . . ?
C61 C60 C65 C64 -4.3(13) . . . . ?
S1 C60 C65 C64 175.3(8) . . . . ?
C63 C64 C65 C60 -0.3(18) . . . . ?
C1 C6 O1 P1 -8.5(3) . . . . ?
C4 C6 O1 P1 173.2(2) . . . . ?
C3 C2 O2 P2 169.3(2) . . . . ?
C1 C2 O2 P2 -10.3(3) . . . . ?
C6 O1 P1 C22 -109.95(19) . . . . ?
C6 O1 P1 C30 140.07(19) . . . . ?
C6 O1 P1 Pd1 11.00(19) . . . . ?
C21 C22 P1 O1 128.8(2) . . . . ?
C23 C22 P1 O1 -47.0(3) . . . . ?
C21 C22 P1 C30 -126.7(2) . . . . ?
C23 C22 P1 C30 57.6(3) . . . . ?
C21 C22 P1 Pd1 15.4(3) . . . . ?
C23 C22 P1 Pd1 -160.4(2) . . . . ?
C28 C30 P1 O1 124.6(3) . . . . ?
C29 C30 P1 O1 -58.8(3) . . . . ?
C28 C30 P1 C22 18.0(3) . . . . ?
C29 C30 P1 C22 -165.4(3) . . . . ?
C28 C30 P1 Pd1 -120.0(3) . . . . ?
C29 C30 P1 Pd1 56.6(3) . . . . ?
C2 O2 P2 C7 143.65(19) . . . . ?
C2 O2 P2 C13 -107.0(2) . . . . ?
C2 O2 P2 Pd1 12.9(2) . . . . ?
C12 C7 P2 O2 -174.7(3) . . . . ?
C8 C7 P2 O2 3.5(3) . . . . ?
C12 C7 P2 C13 79.2(3) . . . . ?
C8 C7 P2 C13 -102.7(3) . . . . ?
C12 C7 P2 Pd1 -56.6(3) . . . . ?
C8 C7 P2 Pd1 121.5(3) . . . . ?
C18 C13 P2 O2 100.1(3) . . . . ?
C14 C13 P2 O2 -74.0(3) . . . . ?
C18 C13 P2 C7 -154.1(3) . . . . ?
C14 C13 P2 C7 31.8(3) . . . . ?
C18 C13 P2 Pd1 -13.3(3) . . . . ?
C14 C13 P2 Pd1 172.6(2) . . . . ?
C65 C60 S1 Pd1 137.5(5) . . . . ?
C61 C60 S1 Pd1 -42.9(4) . . . . ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1502798'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2016-11-16 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            'C24 H36 O2 P2 Pd S'
_chemical_formula_weight         556.93

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                   8.7065(15)
_cell_length_b                   11.0937(19)
_cell_length_c                   15.130(3)
_cell_angle_alpha                73.3056(17)
_cell_angle_beta                 80.9582(19)
_cell_angle_gamma                74.8990(18)
_cell_volume                     1346.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6297
_cell_measurement_theta_min      4.43
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             576.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.903
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_reflns_number            9535
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.411
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4807
_reflns_number_gt                4369
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0563P)²+0.0594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4785
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
C1 C -0.2340(6) 1.0343(4) 0.1281(3) 0.0811(13) Uani 1 1 d . . . . .
C2 C 0.0790(3) 0.7739(3) 0.3645(2) 0.0477(7) Uani 1 1 d . . . . .
C3 C -0.0234(5) 0.7024(5) 0.4433(3) 0.0713(10) Uani 1 1 d . . . . .
C4 C 0.1623(5) 0.8536(5) 0.3993(4) 0.0773(12) Uani 1 1 d . . . . .
C5 C 0.2716(3) 0.3935(2) 0.33573(16) 0.0334(5) Uani 1 1 d . . . . .
C6 C 0.3072(3) 0.2625(2) 0.33959(16) 0.0357(5) Uani 1 1 d . . . . .
C7 C 0.3448(3) 0.4291(2) 0.39667(17) 0.0368(5) Uani 1 1 d . . . . .
C8 C -0.1427(3) 0.8035(2) 0.16087(17) 0.0382(6) Uani 1 1 d . . . . .
C10 C 0.4063(3) 0.1706(3) 0.40141(18) 0.0432(6) Uani 1 1 d . . . . .
C11 C 0.4447(3) 0.3406(3) 0.46008(18) 0.0442(6) Uani 1 1 d . . . . .
C12 C 0.2273(3) 0.3244(3) 0.09220(18) 0.0415(6) Uani 1 1 d . . . . .
C13 C -0.0540(4) 0.2795(3) 0.2211(2) 0.0499(7) Uani 1 1 d . . . . .
C14 C 0.3630(3) 0.7357(3) 0.2312(2) 0.0504(7) Uani 1 1 d . . . . .
C15 C -0.1446(4) 0.9253(3) 0.1021(2) 0.0558(8) Uani 1 1 d . . . . .
C16 C -0.2351(3) 0.7955(3) 0.2448(2) 0.0505(7) Uani 1 1 d . . . . .
C17 C 0.4747(3) 0.2117(3) 0.46108(19) 0.0477(7) Uani 1 1 d . . . . .
C18 C 0.2637(5) 0.1877(3) 0.0813(3) 0.0602(8) Uani 1 1 d . . . . .
C19 C -0.3232(4) 0.9061(4) 0.2697(3) 0.0642(9) Uani 1 1 d . . . . .
C20 C -0.1633(4) 0.3571(4) 0.1448(3) 0.0654(9) Uani 1 1 d . . . . .
C21 C 0.4973(4) 0.6340(4) 0.1973(3) 0.0684(10) Uani 1 1 d . . . . .
H21A H 0.4562 0.5980 0.1579 0.103 Uiso 1 1 calc R U . . .
H21B H 0.5380 0.5665 0.2496 0.103 Uiso 1 1 calc R U . . .
H21C H 0.5818 0.6738 0.1632 0.103 Uiso 1 1 calc R U . . .
C22 C 0.3779(5) 0.3776(5) 0.0734(3) 0.0728(11) Uani 1 1 d . . . . .
C23 C -0.3227(5) 1.0254(4) 0.2119(3) 0.0730(10) Uani 1 1 d . . . . .
H1 H 0.313(4) 0.180(3) 0.023(3) 0.075(11) Uiso 1 1 d . . . . .
H2 H 0.339(4) 0.131(3) 0.129(2) 0.060(9) Uiso 1 1 d . . . . .
H4 H 0.492(3) 0.368(3) 0.497(2) 0.045(7) Uiso 1 1 d . . . . .
H5 H 0.540(4) 0.151(3) 0.501(2) 0.051(8) Uiso 1 1 d . . . . .
H6 H 0.423(3) 0.083(3) 0.406(2) 0.047(8) Uiso 1 1 d . . . . .
H7 H -0.089(4) 0.928(3) 0.051(2) 0.051(9) Uiso 1 1 d . . . . .
H9 H -0.396(5) 1.098(4) 0.238(3) 0.087(12) Uiso 1 1 d . . . . .
H10 H -0.383(5) 0.887(4) 0.337(3) 0.099(13) Uiso 1 1 d . . . . .
O2 O 0.3152(2) 0.55998(17) 0.39295(13) 0.0447(4) Uani 1 1 d . . . . .
O1 O 0.2404(2) 0.22198(16) 0.27814(12) 0.0444(4) Uani 1 1 d . . . . .
P1 P 0.12725(7) 0.33989(6) 0.20498(4) 0.03335(15) Uani 1 1 d . . . . .
P2 P 0.21202(7) 0.65718(6) 0.30630(4) 0.03403(15) Uani 1 1 d . . . . .
Pd1 Pd 0.12742(2) 0.52380(2) 0.24349(2) 0.02988(8) Uani 1 1 d . . . . .
S1 S -0.03118(10) 0.66470(7) 0.12506(5) 0.05056(19) Uani 1 1 d . . . . .
C24 C -0.1361(7) 0.2813(7) 0.3179(3) 0.0939(16) Uani 1 1 d . . . . .
C25 C 0.2879(6) 0.8410(5) 0.1515(4) 0.0895(14) Uani 1 1 d . . . . .
H19 H 0.016(3) 0.828(3) 0.322(2) 0.047(8) Uiso 1 1 d . . . . .
H16 H 0.216(4) 0.904(3) 0.352(2) 0.049(10) Uiso 1 1 d . . . . .
H24 H 0.198(6) 0.910(5) 0.189(3) 0.118(16) Uiso 1 1 d . . . . .
H23 H 0.368(5) 0.872(4) 0.118(3) 0.078(12) Uiso 1 1 d . . . . .
H11 H -0.013(4) 0.190(3) 0.222(2) 0.059(9) Uiso 1 1 d . . . . .
H21 H 0.410(4) 0.771(3) 0.279(2) 0.066(9) Uiso 1 1 d . . . . .
H17 H 0.082(7) 0.907(5) 0.445(4) 0.15(2) Uiso 1 1 d . . . . .
H12 H 0.158(4) 0.372(3) 0.055(2) 0.047(8) Uiso 1 1 d . . . . .
H22 H 0.233(7) 0.804(5) 0.118(4) 0.13(2) Uiso 1 1 d . . . . .
H18 H 0.232(5) 0.799(4) 0.444(3) 0.094(14) Uiso 1 1 d . . . . .
H14 H -0.110(5) 0.762(4) 0.469(3) 0.096(13) Uiso 1 1 d . . . . .
H15 H -0.062(5) 0.648(4) 0.426(3) 0.073(12) Uiso 1 1 d . . . . .
H20 H -0.234(4) 0.715(3) 0.287(2) 0.067(10) Uiso 1 1 d . . . . .
H25 H 0.171(6) 0.155(4) 0.099(3) 0.099(15) Uiso 1 1 d . . . . .
H13 H 0.047(5) 0.650(4) 0.496(3) 0.082(11) Uiso 1 1 d . . . . .
H26 H -0.065(5) 0.222(4) 0.374(3) 0.094(14) Uiso 1 1 d . . . . .
H31 H -0.259(5) 0.320(4) 0.161(3) 0.088(12) Uiso 1 1 d . . . . .
H30 H -0.119(5) 0.349(4) 0.092(3) 0.079(13) Uiso 1 1 d . . . . .
H36 H 0.430(5) 0.376(4) 0.016(3) 0.095(13) Uiso 1 1 d . . . . .
H27 H -0.225(6) 0.248(4) 0.331(3) 0.104(15) Uiso 1 1 d . . . . .
H35 H 0.459(5) 0.323(4) 0.135(3) 0.114(15) Uiso 1 1 d . . . . .
H28 H -0.168(5) 0.361(4) 0.327(3) 0.075(13) Uiso 1 1 d . . . . .
H29 H -0.187(5) 0.448(4) 0.152(3) 0.093(13) Uiso 1 1 d . . . . .
H34 H 0.354(4) 0.461(4) 0.071(2) 0.071(12) Uiso 1 1 d . . . . .
H37 H -0.230(6) 1.095(5) 0.102(3) 0.108(19) Uiso 1 1 d . . . . .


_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
C1 C23 1.368(6) . ?
C1 C15 1.382(5) . ?
C1 H37 0.68(5) . ?
C2 C4 1.518(4) . ?
C2 C3 1.529(5) . ?
C2 P2 1.830(3) . ?
C2 H19 0.89(3) . ?
C3 H14 0.98(4) . ?
C3 H15 0.87(4) . ?
C3 H13 1.03(4) . ?
C4 H16 0.92(3) . ?
C4 H17 1.08(6) . ?
C4 H18 0.95(5) . ?
C5 C6 1.391(3) . ?
C5 C7 1.391(3) . ?
C5 Pd1 2.015(2) . ?
C6 C10 1.380(4) . ?
C6 O1 1.397(3) . ?
C7 C11 1.385(4) . ?
C7 O2 1.393(3) . ?
C8 C15 1.385(4) . ?
C8 C16 1.385(4) . ?
C8 S1 1.772(3) . ?
C10 C17 1.387(4) . ?
C10 H6 0.93(3) . ?
C11 C17 1.381(4) . ?
C11 H4 0.90(3) . ?
C12 C18 1.518(4) . ?
C12 C22 1.529(5) . ?
C12 P1 1.823(3) . ?
C12 H12 0.85(3) . ?
C13 C20 1.526(5) . ?
C13 C24 1.528(5) . ?
C13 P1 1.827(3) . ?
C13 H11 0.96(3) . ?
C14 C25 1.512(6) . ?
C14 C21 1.536(4) . ?
C14 P2 1.827(3) . ?
C14 H21 1.09(3) . ?
C15 H7 0.85(3) . ?
C16 C19 1.386(5) . ?
C16 H20 0.94(4) . ?
C17 H5 0.90(3) . ?
C18 H1 0.94(4) . ?
C18 H2 1.01(3) . ?
C18 H25 0.94(5) . ?
C19 C23 1.361(5) . ?
C19 H10 1.06(4) . ?
C20 H31 0.98(4) . ?
C20 H30 0.85(4) . ?
C20 H29 1.01(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H36 0.92(4) . ?
C22 H35 1.18(5) . ?
C22 H34 0.89(4) . ?
C23 H9 1.03(4) . ?
O2 P2 1.6558(19) . ?
O1 P1 1.6570(18) . ?
P1 Pd1 2.2775(7) . ?
P2 Pd1 2.2871(6) . ?
Pd1 S1 2.3674(7) . ?
C24 H26 1.08(4) . ?
C24 H27 0.91(5) . ?
C24 H28 0.90(4) . ?
C25 H24 1.15(5) . ?
C25 H23 0.88(4) . ?
C25 H22 0.98(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
C23 C1 C15 121.3(4) . . ?
C23 C1 H37 116(4) . . ?
C15 C1 H37 122(5) . . ?
C4 C2 C3 111.0(3) . . ?
C4 C2 P2 114.9(2) . . ?
C3 C2 P2 108.7(2) . . ?
C4 C2 H19 107.4(19) . . ?
C3 C2 H19 108.8(19) . . ?
P2 C2 H19 105.8(19) . . ?
C2 C3 H14 112(2) . . ?
C2 C3 H15 112(3) . . ?
H14 C3 H15 110(4) . . ?
C2 C3 H13 108(2) . . ?
H14 C3 H13 107(3) . . ?
H15 C3 H13 107(3) . . ?
C2 C4 H16 113(2) . . ?
C2 C4 H17 112(3) . . ?
H16 C4 H17 114(4) . . ?
C2 C4 H18 110(3) . . ?
H16 C4 H18 111(3) . . ?
H17 C4 H18 97(4) . . ?
C6 C5 C7 116.4(2) . . ?
C6 C5 Pd1 121.19(18) . . ?
C7 C5 Pd1 122.39(18) . . ?
C10 C6 C5 122.8(2) . . ?
C10 C6 O1 118.5(2) . . ?
C5 C6 O1 118.7(2) . . ?
C11 C7 C5 122.9(2) . . ?
C11 C7 O2 119.1(2) . . ?
C5 C7 O2 117.9(2) . . ?
C15 C8 C16 117.7(3) . . ?
C15 C8 S1 119.7(2) . . ?
C16 C8 S1 122.5(2) . . ?
C6 C10 C17 118.3(3) . . ?
C6 C10 H6 121.6(19) . . ?
C17 C10 H6 120.1(19) . . ?
C17 C11 C7 118.0(2) . . ?
C17 C11 H4 121.7(19) . . ?
C7 C11 H4 120.2(19) . . ?
C18 C12 C22 111.5(3) . . ?
C18 C12 P1 113.5(2) . . ?
C22 C12 P1 109.6(2) . . ?
C18 C12 H12 108.9(19) . . ?
C22 C12 H12 110(2) . . ?
P1 C12 H12 102.4(19) . . ?
C20 C13 C24 112.5(4) . . ?
C20 C13 P1 110.7(2) . . ?
C24 C13 P1 109.2(2) . . ?
C20 C13 H11 115.2(19) . . ?
C24 C13 H11 105.9(19) . . ?
P1 C13 H11 102.7(19) . . ?
C25 C14 C21 111.9(3) . . ?
C25 C14 P2 110.4(3) . . ?
C21 C14 P2 109.6(2) . . ?
C25 C14 H21 113.9(18) . . ?
C21 C14 H21 108.6(18) . . ?
P2 C14 H21 101.8(17) . . ?
C1 C15 C8 120.4(3) . . ?
C1 C15 H7 123(2) . . ?
C8 C15 H7 116(2) . . ?
C8 C16 C19 120.9(3) . . ?
C8 C16 H20 120(2) . . ?
C19 C16 H20 119(2) . . ?
C11 C17 C10 121.6(3) . . ?
C11 C17 H5 120.4(19) . . ?
C10 C17 H5 118.0(19) . . ?
C12 C18 H1 114(2) . . ?
C12 C18 H2 108.0(18) . . ?
H1 C18 H2 107(3) . . ?
C12 C18 H25 109(3) . . ?
H1 C18 H25 114(3) . . ?
H2 C18 H25 103(3) . . ?
C23 C19 C16 120.8(3) . . ?
C23 C19 H10 126(2) . . ?
C16 C19 H10 113(2) . . ?
C13 C20 H31 105(2) . . ?
C13 C20 H30 111(3) . . ?
H31 C20 H30 110(3) . . ?
C13 C20 H29 103(2) . . ?
H31 C20 H29 112(3) . . ?
H30 C20 H29 115(3) . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C22 H36 113(3) . . ?
C12 C22 H35 109(2) . . ?
H36 C22 H35 114(3) . . ?
C12 C22 H34 111(2) . . ?
H36 C22 H34 103(3) . . ?
H35 C22 H34 108(3) . . ?
C19 C23 C1 118.8(3) . . ?
C19 C23 H9 112(2) . . ?
C1 C23 H9 129(2) . . ?
C7 O2 P2 114.47(15) . . ?
C6 O1 P1 114.79(15) . . ?
O1 P1 C12 102.89(11) . . ?
O1 P1 C13 101.11(13) . . ?
C12 P1 C13 107.21(13) . . ?
O1 P1 Pd1 105.04(6) . . ?
C12 P1 Pd1 116.15(9) . . ?
C13 P1 Pd1 121.60(10) . . ?
O2 P2 C14 101.90(13) . . ?
O2 P2 C2 100.52(12) . . ?
C14 P2 C2 107.91(14) . . ?
O2 P2 Pd1 105.31(7) . . ?
C14 P2 Pd1 113.56(10) . . ?
C2 P2 Pd1 124.33(10) . . ?
C5 Pd1 P1 80.27(7) . . ?
C5 Pd1 P2 79.16(7) . . ?
P1 Pd1 P2 158.25(3) . . ?
C5 Pd1 S1 174.54(7) . . ?
P1 Pd1 S1 95.26(3) . . ?
P2 Pd1 S1 104.85(3) . . ?
C8 S1 Pd1 109.98(8) . . ?
C13 C24 H26 115(2) . . ?
C13 C24 H27 113(3) . . ?
H26 C24 H27 102(3) . . ?
C13 C24 H28 114(3) . . ?
H26 C24 H28 106(3) . . ?
H27 C24 H28 106(4) . . ?
C14 C25 H24 102(2) . . ?
C14 C25 H23 105(3) . . ?
H24 C25 H23 115(4) . . ?
C14 C25 H22 109(3) . . ?
H24 C25 H22 111(4) . . ?
H23 C25 H22 114(4) . . ?

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
C7 C5 C6 C10 1.5(4) . . . . ?
Pd1 C5 C6 C10 179.6(2) . . . . ?
C7 C5 C6 O1 -178.3(2) . . . . ?
Pd1 C5 C6 O1 -0.2(3) . . . . ?
C6 C5 C7 C11 -1.7(4) . . . . ?
Pd1 C5 C7 C11 -179.7(2) . . . . ?
C6 C5 C7 O2 178.3(2) . . . . ?
Pd1 C5 C7 O2 0.3(3) . . . . ?
C5 C6 C10 C17 -1.0(4) . . . . ?
O1 C6 C10 C17 178.8(2) . . . . ?
C5 C7 C11 C17 1.3(4) . . . . ?
O2 C7 C11 C17 -178.7(2) . . . . ?
C23 C1 C15 C8 0.0(6) . . . . ?
C16 C8 C15 C1 1.1(5) . . . . ?
S1 C8 C15 C1 178.4(3) . . . . ?
C15 C8 C16 C19 -1.5(4) . . . . ?
S1 C8 C16 C19 -178.7(2) . . . . ?
C7 C11 C17 C10 -0.7(4) . . . . ?
C6 C10 C17 C11 0.5(4) . . . . ?
C8 C16 C19 C23 0.9(5) . . . . ?
C16 C19 C23 C1 0.3(6) . . . . ?
C15 C1 C23 C19 -0.7(7) . . . . ?
C11 C7 O2 P2 172.99(19) . . . . ?
C5 C7 O2 P2 -7.0(3) . . . . ?
C10 C6 O1 P1 -178.44(19) . . . . ?
C5 C6 O1 P1 1.3(3) . . . . ?
C6 O1 P1 C12 120.32(18) . . . . ?
C6 O1 P1 C13 -128.93(18) . . . . ?
C6 O1 P1 Pd1 -1.65(18) . . . . ?
C18 C12 P1 O1 49.8(2) . . . . ?
C22 C12 P1 O1 -75.6(3) . . . . ?
C18 C12 P1 C13 -56.3(3) . . . . ?
C22 C12 P1 C13 178.3(3) . . . . ?
C18 C12 P1 Pd1 164.0(2) . . . . ?
C22 C12 P1 Pd1 38.5(3) . . . . ?
C20 C13 P1 O1 -167.0(2) . . . . ?
C24 C13 P1 O1 68.5(3) . . . . ?
C20 C13 P1 C12 -59.6(3) . . . . ?
C24 C13 P1 C12 175.9(3) . . . . ?
C20 C13 P1 Pd1 77.4(2) . . . . ?
C24 C13 P1 Pd1 -47.0(4) . . . . ?
C7 O2 P2 C14 -109.54(19) . . . . ?
C7 O2 P2 C2 139.43(19) . . . . ?
C7 O2 P2 Pd1 9.23(18) . . . . ?
C25 C14 P2 O2 -173.7(3) . . . . ?
C21 C14 P2 O2 62.5(2) . . . . ?
C25 C14 P2 C2 -68.4(3) . . . . ?
C21 C14 P2 C2 167.9(2) . . . . ?
C25 C14 P2 Pd1 73.6(3) . . . . ?
C21 C14 P2 Pd1 -50.2(2) . . . . ?
C4 C2 P2 O2 64.1(3) . . . . ?
C3 C2 P2 O2 -60.9(2) . . . . ?
C4 C2 P2 C14 -42.2(3) . . . . ?
C3 C2 P2 C14 -167.2(2) . . . . ?
C4 C2 P2 Pd1 -179.0(3) . . . . ?
C3 C2 P2 Pd1 55.9(3) . . . . ?
C15 C8 S1 Pd1 131.7(2) . . . . ?
C16 C8 S1 Pd1 -51.1(2) . . . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_3_0m
_database_code_depnum_ccdc_archive 'CCDC 1502799'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2016-11-16 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            'C28 H44 O2 P2 Pd S'
_chemical_formula_weight         613.03

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 '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                   8.6167(9)
_cell_length_b                   11.5992(12)
_cell_length_c                   16.4263(17)
_cell_angle_alpha                77.1791(12)
_cell_angle_beta                 79.8629(14)
_cell_angle_gamma                73.9166(13)
_cell_volume                     1526.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2812
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      22.7

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             640.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.803
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_reflns_number            12344
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.281
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7086
_reflns_number_gt                4867
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0517P)²+0.2141P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6523
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 0.83569(4) 0.02498(3) 0.24185(2) 0.03065(12) Uani 1 1 d . . . . .
P2 P 0.67391(15) 0.16418(10) 0.14700(7) 0.0354(3) Uani 1 1 d . . . . .
P1 P 0.96164(16) -0.15763(10) 0.31661(8) 0.0436(3) Uani 1 1 d . . . . .
S1 S 0.97077(15) 0.14026(11) 0.29489(9) 0.0489(3) Uani 1 1 d . . . . .
O3 O 0.6210(4) 0.0772(3) 0.09482(19) 0.0458(8) Uani 1 1 d . . . . .
O1 O 0.9147(5) -0.2610(3) 0.2769(2) 0.0565(10) Uani 1 1 d . . . . .
C1 C 0.7668(5) -0.0889(4) 0.1883(3) 0.0353(10) Uani 1 1 d . . . . .
C2 C 0.6758(5) -0.0479(4) 0.1212(3) 0.0390(11) Uani 1 1 d . . . . .
C3 C 0.8200(6) -0.2152(4) 0.2109(3) 0.0433(12) Uani 1 1 d . . . . .
C4 C 0.7878(7) -0.2966(4) 0.1710(3) 0.0532(14) Uani 1 1 d . . . . .
H4 H 0.8271 -0.3803 0.1879 0.064 Uiso 1 1 calc R U . . .
C7 C 0.8380(6) 0.2632(4) 0.3368(3) 0.0395(11) Uani 1 1 d . . . . .
C13 C 0.4675(6) 0.2506(5) 0.1871(3) 0.0493(13) Uani 1 1 d . . . . .
C21 C 0.7805(7) 0.2571(4) 0.0595(3) 0.0521(13) Uani 1 1 d . . . . .
C5 C 0.6394(6) -0.1269(4) 0.0793(3) 0.0488(13) Uani 1 1 d . . . . .
H5 H 0.5779 -0.0964 0.0346 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6950(6) -0.2505(4) 0.1047(3) 0.0511(13) Uani 1 1 d . . . . .
H6 H 0.6702 -0.3039 0.0772 0.061 Uiso 1 1 calc R U . . .
C17 C 0.8698(8) -0.1902(5) 0.4293(3) 0.0630(16) Uani 1 1 d . . . . .
C8 C 0.8804(7) 0.3734(4) 0.3193(3) 0.0531(13) Uani 1 1 d . . . . .
H8 H 0.9754 0.3818 0.2843 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4754(7) 0.3704(5) 0.2085(4) 0.0721(18) Uani 1 1 d . . . . .
H14A H 0.4949 0.4264 0.1576 0.108 Uiso 1 1 calc R U . . .
H14B H 0.5622 0.3549 0.2421 0.108 Uiso 1 1 calc R U . . .
H14C H 0.3741 0.4050 0.2395 0.108 Uiso 1 1 calc R U . . .
C9 C 0.6408(9) 0.4626(5) 0.4039(4) 0.0704(18) Uani 1 1 d . . . . .
H9 H 0.5739 0.5297 0.4254 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6970(7) 0.2542(4) 0.3892(3) 0.0522(13) Uani 1 1 d . . . . .
H10 H 0.6679 0.1802 0.4025 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5983(7) 0.3521(6) 0.4223(3) 0.0662(16) Uani 1 1 d . . . . .
H11 H 0.5029 0.3441 0.4572 0.079 Uiso 1 1 calc R U . . .
C12 C 0.7822(9) 0.4712(5) 0.3537(4) 0.0713(18) Uani 1 1 d . . . . .
H12 H 0.8132 0.5444 0.3424 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6761(8) 0.3243(5) -0.0110(3) 0.0736(18) Uani 1 1 d . . . . .
H22A H 0.5870 0.3856 0.0096 0.110 Uiso 1 1 calc R U . . .
H22B H 0.6344 0.2673 -0.0297 0.110 Uiso 1 1 calc R U . . .
H22C H 0.7411 0.3623 -0.0571 0.110 Uiso 1 1 calc R U . . .
C15 C 0.4144(7) 0.1658(6) 0.2676(3) 0.0695(16) Uani 1 1 d . . . . .
H15A H 0.3068 0.2036 0.2908 0.104 Uiso 1 1 calc R U . . .
H15B H 0.4888 0.1517 0.3080 0.104 Uiso 1 1 calc R U . . .
H15C H 0.4146 0.0894 0.2540 0.104 Uiso 1 1 calc R U . . .
C16 C 0.3419(7) 0.2772(6) 0.1254(4) 0.0755(19) Uani 1 1 d . . . . .
H16A H 0.2366 0.3152 0.1511 0.113 Uiso 1 1 calc R U . . .
H16B H 0.3381 0.2021 0.1112 0.113 Uiso 1 1 calc R U . . .
H16C H 0.3724 0.3308 0.0752 0.113 Uiso 1 1 calc R U . . .
C23 C 0.8443(9) 0.3452(6) 0.0922(4) 0.0811(19) Uani 1 1 d . . . . .
H23A H 0.9150 0.3813 0.0482 0.122 Uiso 1 1 calc R U . . .
H23B H 0.9036 0.3021 0.1387 0.122 Uiso 1 1 calc R U . . .
H23C H 0.7546 0.4081 0.1105 0.122 Uiso 1 1 calc R U . . .
C18 C 0.9022(9) -0.1050(6) 0.4794(3) 0.084(2) Uani 1 1 d . . . . .
H18A H 0.8413 -0.1140 0.5343 0.126 Uiso 1 1 calc R U . . .
H18B H 0.8694 -0.0221 0.4507 0.126 Uiso 1 1 calc R U . . .
H18C H 1.0162 -0.1253 0.4847 0.126 Uiso 1 1 calc R U . . .
C19 C 0.6872(9) -0.1629(7) 0.4258(4) 0.095(2) Uani 1 1 d . . . . .
H19A H 0.6319 -0.1753 0.4819 0.142 Uiso 1 1 calc R U . . .
H19B H 0.6663 -0.2164 0.3944 0.142 Uiso 1 1 calc R U . . .
H19C H 0.6485 -0.0797 0.3989 0.142 Uiso 1 1 calc R U . . .
C20 C 0.9302(11) -0.3230(6) 0.4724(4) 0.113(3) Uani 1 1 d . . . . .
H20A H 1.0444 -0.3400 0.4766 0.169 Uiso 1 1 calc R U . . .
H20B H 0.9123 -0.3765 0.4399 0.169 Uiso 1 1 calc R U . . .
H20C H 0.8718 -0.3358 0.5277 0.169 Uiso 1 1 calc R U . . .
C24 C 0.9271(7) 0.1628(6) 0.0251(4) 0.082(2) Uani 1 1 d . . . . .
H24A H 0.9863 0.2031 -0.0227 0.123 Uiso 1 1 calc R U . . .
H24B H 0.8895 0.1020 0.0085 0.123 Uiso 1 1 calc R U . . .
H24C H 0.9972 0.1246 0.0680 0.123 Uiso 1 1 calc R U . . .
C25 C 1.1854(7) -0.2061(5) 0.3006(4) 0.0694(17) Uani 1 1 d . . . . .
C26 C 1.2633(8) -0.1531(6) 0.3555(5) 0.096(2) Uani 1 1 d . . . . .
H26A H 1.3781 -0.1670 0.3377 0.145 Uiso 1 1 calc R U . . .
H26B H 1.2452 -0.1919 0.4132 0.145 Uiso 1 1 calc R U . . .
H26C H 1.2155 -0.0669 0.3503 0.145 Uiso 1 1 calc R U . . .
C27 C 1.2308(8) -0.1471(8) 0.2095(5) 0.119(3) Uani 1 1 d . . . . .
H27A H 1.1871 -0.0604 0.2026 0.179 Uiso 1 1 calc R U . . .
H27B H 1.1866 -0.1792 0.1722 0.179 Uiso 1 1 calc R U . . .
H27C H 1.3471 -0.1649 0.1968 0.179 Uiso 1 1 calc R U . . .
C28 C 1.2521(10) -0.3459(6) 0.3126(6) 0.137(4) Uani 1 1 d . . . . .
H28A H 1.3681 -0.3661 0.3118 0.206 Uiso 1 1 calc R U . . .
H28B H 1.2257 -0.3754 0.2679 0.206 Uiso 1 1 calc R U . . .
H28C H 1.2040 -0.3831 0.3656 0.206 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 C1 2.000(4) . ?
Pd1 P1 2.2833(12) . ?
Pd1 P2 2.3193(11) . ?
Pd1 S1 2.3745(12) . ?
P2 O3 1.654(3) . ?
P2 C21 1.862(5) . ?
P2 C13 1.869(5) . ?
P1 O1 1.653(3) . ?
P1 C25 1.841(6) . ?
P1 C17 1.880(6) . ?
S1 C7 1.752(5) . ?
O3 C2 1.390(5) . ?
O1 C3 1.393(5) . ?
C1 C2 1.386(5) . ?
C1 C3 1.393(6) . ?
C2 C5 1.389(6) . ?
C3 C4 1.372(6) . ?
C4 C6 1.386(6) . ?
C7 C10 1.374(7) . ?
C7 C8 1.382(6) . ?
C13 C14 1.529(7) . ?
C13 C16 1.535(7) . ?
C13 C15 1.545(7) . ?
C21 C23 1.516(7) . ?
C21 C22 1.528(7) . ?
C21 C24 1.539(7) . ?
C5 C6 1.372(6) . ?
C17 C18 1.525(7) . ?
C17 C19 1.525(9) . ?
C17 C20 1.532(7) . ?
C8 C12 1.381(7) . ?
C9 C12 1.360(8) . ?
C9 C11 1.385(8) . ?
C10 C11 1.373(7) . ?
C25 C26 1.527(8) . ?
C25 C27 1.532(10) . ?
C25 C28 1.542(8) . ?

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
C1 Pd1 P1 80.15(12) . . ?
C1 Pd1 P2 79.70(12) . . ?
P1 Pd1 P2 159.79(4) . . ?
C1 Pd1 S1 168.53(13) . . ?
P1 Pd1 S1 94.31(4) . . ?
P2 Pd1 S1 105.80(4) . . ?
O3 P2 C21 100.7(2) . . ?
O3 P2 C13 99.6(2) . . ?
C21 P2 C13 113.4(2) . . ?
O3 P2 Pd1 103.65(11) . . ?
C21 P2 Pd1 116.22(17) . . ?
C13 P2 Pd1 119.05(16) . . ?
O1 P1 C25 100.7(2) . . ?
O1 P1 C17 101.3(2) . . ?
C25 P1 C17 114.3(3) . . ?
O1 P1 Pd1 104.49(11) . . ?
C25 P1 Pd1 118.4(2) . . ?
C17 P1 Pd1 114.42(19) . . ?
C7 S1 Pd1 113.45(16) . . ?
C2 O3 P2 115.8(2) . . ?
C3 O1 P1 115.6(3) . . ?
C2 C1 C3 115.4(4) . . ?
C2 C1 Pd1 122.3(3) . . ?
C3 C1 Pd1 122.0(3) . . ?
C1 C2 O3 118.2(4) . . ?
C1 C2 C5 122.5(4) . . ?
O3 C2 C5 119.2(4) . . ?
C4 C3 O1 118.3(4) . . ?
C4 C3 C1 124.1(4) . . ?
O1 C3 C1 117.6(4) . . ?
C3 C4 C6 118.1(4) . . ?
C10 C7 C8 118.2(5) . . ?
C10 C7 S1 123.3(4) . . ?
C8 C7 S1 118.5(4) . . ?
C14 C13 C16 109.4(4) . . ?
C14 C13 C15 110.0(4) . . ?
C16 C13 C15 108.5(5) . . ?
C14 C13 P2 110.9(4) . . ?
C16 C13 P2 113.1(4) . . ?
C15 C13 P2 104.9(3) . . ?
C23 C21 C22 110.8(4) . . ?
C23 C21 C24 108.2(5) . . ?
C22 C21 C24 109.3(4) . . ?
C23 C21 P2 110.9(4) . . ?
C22 C21 P2 113.3(4) . . ?
C24 C21 P2 104.1(3) . . ?
C6 C5 C2 119.3(4) . . ?
C5 C6 C4 120.6(4) . . ?
C18 C17 C19 109.2(6) . . ?
C18 C17 C20 109.7(4) . . ?
C19 C17 C20 109.0(5) . . ?
C18 C17 P1 110.4(4) . . ?
C19 C17 P1 105.0(3) . . ?
C20 C17 P1 113.4(5) . . ?
C12 C8 C7 120.3(5) . . ?
C12 C9 C11 118.8(5) . . ?
C11 C10 C7 121.5(5) . . ?
C10 C11 C9 120.0(6) . . ?
C9 C12 C8 121.2(5) . . ?
C26 C25 C27 106.2(6) . . ?
C26 C25 C28 110.4(5) . . ?
C27 C25 C28 110.2(6) . . ?
C26 C25 P1 112.2(4) . . ?
C27 C25 P1 104.1(4) . . ?
C28 C25 P1 113.3(5) . . ?

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.164

