# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_pdsqssp
_database_code_depnum_ccdc_archive 'CCDC 1577236'
_audit_update_record             
;
2017-09-29 deposited with the CCDC.
2017-11-10 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         'C40 H42 O2 P2 Pd S2, 2(C7 H8)'
_chemical_formula_sum            'C54 H58 O2 P2 Pd S2'
_chemical_formula_weight         971.46

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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.95610(10)
_cell_length_b                   17.95610(10)
_cell_length_c                   14.83940(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4784.54(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30779
_cell_measurement_theta_min      3.5430
_cell_measurement_theta_max      32.1330

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.582
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35.
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            101714
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.971
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6979
_reflns_number_gt                6560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

_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)+(0.0200P)²+1.2800P] 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_abs_structure_details 
;
 Flack x determined using 2784 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6979
_refine_ls_number_parameters     279
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0499
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.73206(2) 0.73206(2) 0.5000 0.01446(5) Uani 1 2 d S T P . .
O1 O 0.81537(7) 0.76749(8) 0.58002(9) 0.0188(3) Uani 1 1 d . . . . .
S1 S 1.02071(3) 0.97953(3) 0.56265(4) 0.02638(11) Uani 1 1 d . . . . .
C1 C 0.85156(10) 0.82580(10) 0.54279(12) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.91194(11) 0.85875(11) 0.58815(13) 0.0177(4) Uani 1 1 d . . . . .
C3 C 0.94417(11) 0.91856(11) 0.54178(14) 0.0188(4) Uani 1 1 d . . . . .
C4 C 0.93543(13) 0.83038(12) 0.68136(14) 0.0230(4) Uani 1 1 d . . . . .
C5 C 0.87009(14) 0.83933(13) 0.74755(17) 0.0334(5) Uani 1 1 d . . . . .
H5A H 0.8288 0.8072 0.7287 0.050 Uiso 1 1 calc R U . . .
H5B H 0.8536 0.8913 0.7478 0.050 Uiso 1 1 calc R U . . .
H5C H 0.8863 0.8252 0.8082 0.050 Uiso 1 1 calc R U . . .
C6 C 0.95958(13) 0.74848(12) 0.67578(16) 0.0286(5) Uani 1 1 d . . . . .
H6A H 0.9170 0.7177 0.6579 0.043 Uiso 1 1 calc R U . . .
H6B H 0.9778 0.7321 0.7348 0.043 Uiso 1 1 calc R U . . .
H6C H 0.9994 0.7433 0.6311 0.043 Uiso 1 1 calc R U . . .
C7 C 1.00056(15) 0.87471(15) 0.71927(18) 0.0385(6) Uani 1 1 d . . . . .
H7A H 1.0144 0.8547 0.7784 0.058 Uiso 1 1 calc R U . . .
H7B H 0.9861 0.9271 0.7256 0.058 Uiso 1 1 calc R U . . .
H7C H 1.0431 0.8709 0.6782 0.058 Uiso 1 1 calc R U . . .
P1 P 0.64319(3) 0.69348(3) 0.40709(3) 0.01663(10) Uani 1 1 d . . . . .
C8 C 0.60633(13) 0.60435(12) 0.44824(12) 0.0210(4) Uani 1 1 d . . . . .
H8A H 0.5555 0.5962 0.4243 0.025 Uiso 1 1 calc R U . . .
H8B H 0.6385 0.5629 0.4275 0.025 Uiso 1 1 calc R U . . .
C9 C 0.67788(12) 0.67613(12) 0.29457(12) 0.0211(4) Uani 1 1 d . . . . .
C10 C 0.73600(17) 0.62577(17) 0.28532(17) 0.0430(7) Uani 1 1 d . . . . .
H10A H 0.7547 0.6007 0.3370 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7671(2) 0.61161(18) 0.20136(19) 0.0496(8) Uani 1 1 d . . . . .
H11A H 0.8059 0.5759 0.1955 0.059 Uiso 1 1 calc R U . . .
C12 C 0.74196(16) 0.64906(17) 0.12695(16) 0.0396(6) Uani 1 1 d . . . . .
H12A H 0.7640 0.6405 0.0697 0.047 Uiso 1 1 calc R U . . .
C13 C 0.68472(18) 0.6989(2) 0.13575(16) 0.0502(8) Uani 1 1 d . . . . .
H13A H 0.6667 0.7241 0.0839 0.060 Uiso 1 1 calc R U . . .
C14 C 0.65237(16) 0.71340(17) 0.21941(16) 0.0399(7) Uani 1 1 d . . . . .
H14A H 0.6131 0.7486 0.2246 0.048 Uiso 1 1 calc R U . . .
C15 C 0.56660(11) 0.75888(12) 0.39832(13) 0.0203(4) Uani 1 1 d . . . . .
C16 C 0.57975(13) 0.83264(12) 0.42364(16) 0.0265(5) Uani 1 1 d . . . . .
H16A H 0.6276 0.8470 0.4449 0.032 Uiso 1 1 calc R U . . .
C17 C 0.52299(14) 0.88508(13) 0.41782(19) 0.0325(5) Uani 1 1 d . . . . .
H17A H 0.5323 0.9354 0.4342 0.039 Uiso 1 1 calc R U . . .
C18 C 0.45298(14) 0.86412(14) 0.38818(18) 0.0335(5) Uani 1 1 d . . . . .
H18A H 0.4141 0.8999 0.3850 0.040 Uiso 1 1 calc R U . . .
C19 C 0.43952(14) 0.79092(14) 0.36306(19) 0.0345(6) Uani 1 1 d . . . . .
H19A H 0.3913 0.7766 0.3430 0.041 Uiso 1 1 calc R U . . .
C20 C 0.49610(12) 0.73860(14) 0.36714(16) 0.0276(5) Uani 1 1 d . . . . .
H20A H 0.4869 0.6888 0.3487 0.033 Uiso 1 1 calc R U . . .
C1S C 0.9417(2) 0.6734(2) 1.0940(2) 0.0434(11) Uani 0.552(3) 1 d G . P A 1
H1SA H 0.9548 0.6970 1.1491 0.052 Uiso 0.552(3) 1 calc R U P A 1
C2S C 0.9408(4) 0.5961(2) 1.0885(3) 0.0462(12) Uani 0.552(3) 1 d G . P A 1
H2SA H 0.9533 0.5669 1.1397 0.055 Uiso 0.552(3) 1 calc R U P A 1
C3S C 0.9215(5) 0.56151(17) 1.0080(4) 0.0499(13) Uani 0.552(3) 1 d G . P A 1
H3SA H 0.9209 0.5087 1.0042 0.060 Uiso 0.552(3) 1 calc R U P A 1
C4S C 0.9032(4) 0.6042(2) 0.9331(3) 0.0497(12) Uani 0.552(3) 1 d G . P A 1
H4SA H 0.8900 0.5806 0.8780 0.060 Uiso 0.552(3) 1 calc R U P A 1
C5S C 0.9041(3) 0.6815(2) 0.9386(2) 0.0441(13) Uani 0.552(3) 1 d G . P A 1
H5SA H 0.8916 0.7106 0.8874 0.053 Uiso 0.552(3) 1 calc R U P A 1
C6S C 0.9234(2) 0.71605(17) 1.0191(3) 0.0419(10) Uani 0.552(3) 1 d DG . P A 1
C7S C 0.9234(5) 0.8007(4) 1.0231(4) 0.0674(15) Uani 0.552(3) 1 d D . P A 1
H7SA H 0.8841 0.8202 0.9838 0.101 Uiso 0.552(3) 1 calc R U P A 1
H7SB H 0.9718 0.8195 1.0028 0.101 Uiso 0.552(3) 1 calc R U P A 1
H7SC H 0.9143 0.8169 1.0852 0.101 Uiso 0.552(3) 1 calc R U P A 1
C1S' C 0.9354(5) 0.5993(3) 1.0634(4) 0.0434(11) Uani 0.448(3) 1 d G . P A 2
H1SB H 0.9498 0.5792 1.1200 0.052 Uiso 0.448(3) 1 calc R U P A 2
C2S' C 0.9216(6) 0.5520(2) 0.9911(5) 0.0462(12) Uani 0.448(3) 1 d G . P A 2
H2SB H 0.9265 0.4997 0.9983 0.055 Uiso 0.448(3) 1 calc R U P A 2
C3S' C 0.9007(4) 0.5813(3) 0.9082(4) 0.0499(13) Uani 0.448(3) 1 d G . P A 2
H3SB H 0.8912 0.5491 0.8588 0.060 Uiso 0.448(3) 1 calc R U P A 2
C4S' C 0.8935(3) 0.6579(3) 0.8976(3) 0.0497(12) Uani 0.448(3) 1 d G . P A 2
H4SB H 0.8792 0.6780 0.8409 0.060 Uiso 0.448(3) 1 calc R U P A 2
C5S' C 0.9074(3) 0.7052(2) 0.9698(4) 0.0441(13) Uani 0.448(3) 1 d G . P A 2
H5SB H 0.9025 0.7575 0.9626 0.053 Uiso 0.448(3) 1 calc R U P A 2
C6S' C 0.9283(3) 0.6759(3) 1.0527(3) 0.0419(10) Uani 0.448(3) 1 d DG . P A 2
C7S' C 0.9385(6) 0.7269(5) 1.1323(5) 0.0674(15) Uani 0.448(3) 1 d D . P A 2
H7SD H 0.9522 0.7767 1.1110 0.101 Uiso 0.448(3) 1 calc R U P A 2
H7SE H 0.9781 0.7075 1.1712 0.101 Uiso 0.448(3) 1 calc R U P A 2
H7SF H 0.8919 0.7298 1.1665 0.101 Uiso 0.448(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 O1 2.0132(13) . ?
Pd1 O1 2.0132(13) 7_556 ?
Pd1 P1 2.2197(5) . ?
Pd1 P1 2.2197(5) 7_556 ?
O1 C1 1.350(2) . ?
S1 C3 1.784(2) . ?
S1 S1 2.1331(11) 7_556 ?
C1 C2 1.407(3) . ?
C1 C1 1.429(4) 7_556 ?
C2 C3 1.400(3) . ?
C2 C4 1.533(3) . ?
C3 C3 1.400(4) 7_556 ?
C4 C7 1.522(3) . ?
C4 C6 1.535(3) . ?
C4 C5 1.538(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
P1 C9 1.809(2) . ?
P1 C15 1.813(2) . ?
P1 C8 1.8364(19) . ?
C8 C8 1.537(4) 7_556 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.379(3) . ?
C9 C10 1.388(4) . ?
C10 C11 1.389(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.369(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.369(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.395(4) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C20 1.396(3) . ?
C15 C16 1.397(3) . ?
C16 C17 1.390(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S C7S 1.520(7) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C1S' C2S' 1.3900 . ?
C1S' C6S' 1.3900 . ?
C1S' H1SB 0.9500 . ?
C2S' C3S' 1.3900 . ?
C2S' H2SB 0.9500 . ?
C3S' C4S' 1.3900 . ?
C3S' H3SB 0.9500 . ?
C4S' C5S' 1.3900 . ?
C4S' H4SB 0.9500 . ?
C5S' C6S' 1.3900 . ?
C5S' H5SB 0.9500 . ?
C6S' C7S' 1.506(8) . ?
C7S' H7SD 0.9800 . ?
C7S' H7SE 0.9800 . ?
C7S' H7SF 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 O1 83.00(8) . 7_556 ?
O1 Pd1 P1 177.72(4) . . ?
O1 Pd1 P1 95.32(4) 7_556 . ?
O1 Pd1 P1 95.32(4) . 7_556 ?
O1 Pd1 P1 177.72(4) 7_556 7_556 ?
P1 Pd1 P1 86.40(3) . 7_556 ?
C1 O1 Pd1 111.18(11) . . ?
C3 S1 S1 78.14(7) . 7_556 ?
O1 C1 C2 120.08(16) . . ?
O1 C1 C1 117.32(9) . 7_556 ?
C2 C1 C1 122.60(11) . 7_556 ?
C3 C2 C1 113.95(17) . . ?
C3 C2 C4 125.76(18) . . ?
C1 C2 C4 120.26(17) . . ?
C3 C3 C2 123.45(11) 7_556 . ?
C3 C3 S1 101.84(7) 7_556 . ?
C2 C3 S1 134.70(16) . . ?
C7 C4 C2 111.77(19) . . ?
C7 C4 C6 107.7(2) . . ?
C2 C4 C6 110.32(18) . . ?
C7 C4 C5 107.2(2) . . ?
C2 C4 C5 109.37(18) . . ?
C6 C4 C5 110.48(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 P1 C15 107.85(10) . . ?
C9 P1 C8 106.31(9) . . ?
C15 P1 C8 108.36(11) . . ?
C9 P1 Pd1 112.31(7) . . ?
C15 P1 Pd1 112.81(7) . . ?
C8 P1 Pd1 108.94(7) . . ?
C8 C8 P1 108.70(10) 7_556 . ?
C8 C8 H8A 110.0 7_556 . ?
P1 C8 H8A 110.0 . . ?
C8 C8 H8B 110.0 7_556 . ?
P1 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
C14 C9 C10 119.1(2) . . ?
C14 C9 P1 123.26(19) . . ?
C10 C9 P1 117.54(17) . . ?
C9 C10 C11 120.7(2) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C14 121.3(2) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C9 C14 C13 119.4(3) . . ?
C9 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C20 C15 C16 119.3(2) . . ?
C20 C15 P1 122.86(16) . . ?
C16 C15 P1 117.81(16) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C15 120.2(2) . . ?
C19 C20 H20A 119.9 . . ?
C15 C20 H20A 119.9 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1SA 120.0 . . ?
C6S C1S H1SA 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S C7S 118.7(4) . . ?
C1S C6S C7S 121.3(4) . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2S' C1S' C6S' 120.0 . . ?
C2S' C1S' H1SB 120.0 . . ?
C6S' C1S' H1SB 120.0 . . ?
C1S' C2S' C3S' 120.0 . . ?
C1S' C2S' H2SB 120.0 . . ?
C3S' C2S' H2SB 120.0 . . ?
C4S' C3S' C2S' 120.0 . . ?
C4S' C3S' H3SB 120.0 . . ?
C2S' C3S' H3SB 120.0 . . ?
C3S' C4S' C5S' 120.0 . . ?
C3S' C4S' H4SB 120.0 . . ?
C5S' C4S' H4SB 120.0 . . ?
C4S' C5S' C6S' 120.0 . . ?
C4S' C5S' H5SB 120.0 . . ?
C6S' C5S' H5SB 120.0 . . ?
C5S' C6S' C1S' 120.0 . . ?
C5S' C6S' C7S' 119.7(5) . . ?
C1S' C6S' C7S' 120.1(5) . . ?
C6S' C7S' H7SD 109.5 . . ?
C6S' C7S' H7SE 109.5 . . ?
H7SD C7S' H7SE 109.5 . . ?
C6S' C7S' H7SF 109.5 . . ?
H7SD C7S' H7SF 109.5 . . ?
H7SE C7S' H7SF 109.5 . . ?

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_pdss4m
_database_code_depnum_ccdc_archive 'CCDC 1577237'
_audit_update_record             
;
2017-09-29 deposited with the CCDC.
2017-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H54 O3.50 P2 Pd S2'
_chemical_formula_weight         895.35

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'
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'

_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                   10.9560(3)
_cell_length_b                   12.6502(4)
_cell_length_c                   17.8929(6)
_cell_angle_alpha                100.1770(10)
_cell_angle_beta                 106.2630(10)
_cell_angle_gamma                108.5790(10)
_cell_volume                     2158.08(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9137
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      30.55

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.641
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_T_max  0.9020
_exptl_absorpt_process_details   'SADABS 2014/5 (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 sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25642
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10402
_reflns_number_gt                9902
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0350P)²+1.8686P] 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         10402
_refine_ls_number_parameters     514
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.025
_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 0.77231(2) 0.67225(2) 0.76588(2) 0.00896(4) Uani 1 1 d . . . . .
S1 S 0.93344(3) 0.59082(3) 0.79733(2) 0.01210(7) Uani 1 1 d . . . . .
S2 S 0.60828(3) 0.49137(3) 0.74362(2) 0.01395(7) Uani 1 1 d . . . . .
P1 P 0.92565(4) 0.85590(3) 0.78886(2) 0.01054(7) Uani 1 1 d . . . . .
P2 P 0.60979(4) 0.74733(3) 0.72406(2) 0.01279(7) Uani 1 1 d . . . . .
O1 O 0.72094(13) 0.15973(10) 0.81808(8) 0.0237(2) Uani 1 1 d . . . . .
O2 O 0.88759(15) 0.17657(11) 0.73287(9) 0.0300(3) Uani 1 1 d . . . . .
C1 C 0.83942(14) 0.44145(11) 0.75634(8) 0.0106(2) Uani 1 1 d . . . . .
C2 C 0.69289(14) 0.39598(12) 0.75439(8) 0.0115(2) Uani 1 1 d . . . . .
C3 C 0.62971(15) 0.28588(12) 0.75892(9) 0.0148(3) Uani 1 1 d . . . . .
C4 C 0.72513(16) 0.22749(12) 0.77705(9) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.84133(16) 0.25268(13) 0.74199(9) 0.0168(3) Uani 1 1 d . . . . .
C6 C 0.89667(15) 0.36653(12) 0.72998(8) 0.0129(3) Uani 1 1 d . . . . .
C7 C 0.47920(16) 0.22819(13) 0.75366(10) 0.0204(3) Uani 1 1 d . . . . .
C8 C 0.37837(17) 0.23123(15) 0.67506(12) 0.0280(4) Uani 1 1 d . . . . .
H8A H 0.392602 0.192006 0.627806 0.042 Uiso 1 1 calc R U . . .
H8B H 0.283229 0.191187 0.671354 0.042 Uiso 1 1 calc R U . . .
H8C H 0.395163 0.312421 0.676062 0.042 Uiso 1 1 calc R U . . .
C9 C 0.45857(19) 0.28907(16) 0.82821(12) 0.0292(4) Uani 1 1 d . . . . .
H9A H 0.523204 0.286548 0.877730 0.044 Uiso 1 1 calc R U . . .
H9B H 0.475612 0.370442 0.829689 0.044 Uiso 1 1 calc R U . . .
H9C H 0.363679 0.249209 0.824981 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4382(2) 0.09793(15) 0.74910(14) 0.0327(4) Uani 1 1 d . . . . .
H10A H 0.450444 0.056779 0.701724 0.049 Uiso 1 1 calc R U . . .
H10B H 0.496711 0.090330 0.798757 0.049 Uiso 1 1 calc R U . . .
H10C H 0.341261 0.064002 0.743937 0.049 Uiso 1 1 calc R U . . .
C11 C 1.01713(15) 0.39137(13) 0.69835(9) 0.0159(3) Uani 1 1 d . . . . .
C12 C 0.9719(2) 0.29351(15) 0.61904(11) 0.0259(3) Uani 1 1 d . . . . .
H12A H 0.888582 0.291842 0.579157 0.039 Uiso 1 1 calc R U . . .
H12B H 1.046060 0.308339 0.596957 0.039 Uiso 1 1 calc R U . . .
H12C H 0.952350 0.218275 0.630687 0.039 Uiso 1 1 calc R U . . .
C13 C 1.14735(19) 0.39487(18) 0.76121(12) 0.0295(4) Uani 1 1 d . . . . .
H13A H 1.125680 0.322966 0.777331 0.044 Uiso 1 1 calc R U . . .
H13B H 1.218869 0.401822 0.737361 0.044 Uiso 1 1 calc R U . . .
H13C H 1.180823 0.462057 0.809157 0.044 Uiso 1 1 calc R U . . .
C14 C 1.05355(17) 0.50472(14) 0.67405(10) 0.0202(3) Uani 1 1 d . . . . .
H14A H 0.971107 0.503749 0.633787 0.030 Uiso 1 1 calc R U . . .
H14B H 1.087376 0.571493 0.722324 0.030 Uiso 1 1 calc R U . . .
H14C H 1.125421 0.511259 0.650528 0.030 Uiso 1 1 calc R U . . .
C15 C 0.83543(15) 0.95297(12) 0.80022(9) 0.0154(3) Uani 1 1 d . . . . .
H15A H 0.821050 0.960630 0.852810 0.019 Uiso 1 1 calc R U . . .
H15B H 0.890693 1.031370 0.799235 0.019 Uiso 1 1 calc R U . . .
C16 C 0.69647(15) 0.90093(13) 0.72978(10) 0.0189(3) Uani 1 1 d . . . . .
H16A H 0.710712 0.906160 0.678089 0.023 Uiso 1 1 calc R U . . .
H16B H 0.638766 0.944620 0.738863 0.023 Uiso 1 1 calc R U . . .
C17 C 1.08286(15) 0.91707(12) 0.87769(8) 0.0133(3) Uani 1 1 d . . . . .
C18 C 1.09088(16) 0.86721(13) 0.94137(9) 0.0173(3) Uani 1 1 d . . . . .
H18A H 1.014850 0.800945 0.937412 0.021 Uiso 1 1 calc R U . . .
C19 C 1.21019(18) 0.91424(14) 1.01096(10) 0.0229(3) Uani 1 1 d . . . . .
H19A H 1.215633 0.879954 1.054297 0.027 Uiso 1 1 calc R U . . .
C20 C 1.32070(18) 1.01104(16) 1.01673(10) 0.0268(4) Uani 1 1 d . . . . .
H20A H 1.402129 1.043025 1.064061 0.032 Uiso 1 1 calc R U . . .
C21 C 1.31294(18) 1.06155(16) 0.95359(11) 0.0289(4) Uani 1 1 d . . . . .
H21A H 1.388997 1.128059 0.957888 0.035 Uiso 1 1 calc R U . . .
C22 C 1.19438(17) 1.01515(14) 0.88419(10) 0.0209(3) Uani 1 1 d . . . . .
H22A H 1.189132 1.050085 0.841180 0.025 Uiso 1 1 calc R U . . .
C23 C 0.97932(14) 0.87231(12) 0.70283(8) 0.0125(2) Uani 1 1 d . . . . .
C24 C 1.01400(17) 0.78506(13) 0.66605(9) 0.0185(3) Uani 1 1 d . . . . .
H24A H 1.006519 0.718768 0.685289 0.022 Uiso 1 1 calc R U . . .
C25 C 1.0594(2) 0.79451(15) 0.60153(10) 0.0255(3) Uani 1 1 d . . . . .
H25A H 1.084919 0.735766 0.577518 0.031 Uiso 1 1 calc R U . . .
C26 C 1.06725(19) 0.89013(15) 0.57214(10) 0.0239(3) Uani 1 1 d . . . . .
H26A H 1.097459 0.896357 0.527653 0.029 Uiso 1 1 calc R U . . .
C27 C 1.03134(17) 0.97609(14) 0.60742(10) 0.0204(3) Uani 1 1 d . . . . .
H27A H 1.036495 1.041025 0.586838 0.025 Uiso 1 1 calc R U . . .
C28 C 0.98767(16) 0.96838(13) 0.67285(9) 0.0172(3) Uani 1 1 d . . . . .
H28A H 0.963610 1.028032 0.697100 0.021 Uiso 1 1 calc R U . . .
C29 C 0.49897(15) 0.74820(12) 0.78211(9) 0.0162(3) Uani 1 1 d . . . . .
C30 C 0.40906(16) 0.80635(15) 0.76634(11) 0.0248(3) Uani 1 1 d . . . . .
H30A H 0.405571 0.844177 0.724866 0.030 Uiso 1 1 calc R U . . .
C31 C 0.32554(18) 0.80823(17) 0.81157(13) 0.0325(4) Uani 1 1 d . . . . .
H31A H 0.265766 0.848677 0.801734 0.039 Uiso 1 1 calc R U . . .
C32 C 0.32866(17) 0.75153(17) 0.87101(12) 0.0330(4) Uani 1 1 d . . . . .
H32A H 0.270374 0.752729 0.901443 0.040 Uiso 1 1 calc R U . . .
C33 C 0.41601(18) 0.69303(16) 0.88655(11) 0.0282(4) Uani 1 1 d . . . . .
H33A H 0.417203 0.653744 0.927189 0.034 Uiso 1 1 calc R U . . .
C34 C 0.50233(16) 0.69205(14) 0.84222(10) 0.0198(3) Uani 1 1 d . . . . .
H34A H 0.563391 0.652943 0.853179 0.024 Uiso 1 1 calc R U . . .
C35 C 0.49622(16) 0.67296(13) 0.61928(9) 0.0172(3) Uani 1 1 d . . . . .
C36 C 0.3627(2) 0.5973(2) 0.60025(12) 0.0448(6) Uani 1 1 d . . . . .
H36A H 0.326805 0.587884 0.642301 0.054 Uiso 1 1 calc R U . . .
C37 C 0.2796(2) 0.5342(3) 0.51971(13) 0.0624(9) Uani 1 1 d . . . . .
H37A H 0.187446 0.481889 0.507062 0.075 Uiso 1 1 calc R U . . .
C38 C 0.3307(2) 0.5475(2) 0.45820(11) 0.0383(5) Uani 1 1 d . . . . .
H38A H 0.273687 0.505284 0.403153 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4643(2) 0.62211(18) 0.47715(11) 0.0331(4) Uani 1 1 d . . . . .
H39A H 0.500117 0.631101 0.435025 0.040 Uiso 1 1 calc R U . . .
C40 C 0.5475(2) 0.68444(16) 0.55715(11) 0.0290(4) Uani 1 1 d . . . . .
H40A H 0.640225 0.735403 0.569637 0.035 Uiso 1 1 calc R U . . .
O1S O 0.29742(19) 0.51347(18) 0.98076(11) 0.0538(4) Uani 1 1 d . . . . .
C1S C 0.1724(3) 0.5064(3) 0.99157(19) 0.0602(7) Uani 1 1 d . . . . .
H1SA H 0.124990 0.542955 0.955116 0.072 Uiso 1 1 calc R U . . .
H1SB H 0.191012 0.547564 1.048523 0.072 Uiso 1 1 calc R U . . .
C2S C 0.0841(2) 0.3800(3) 0.97172(16) 0.0489(6) Uani 1 1 d . . . . .
H2SA H 0.029688 0.367710 1.007514 0.059 Uiso 1 1 calc R U . . .
H2SB H 0.020277 0.348799 0.914253 0.059 Uiso 1 1 calc R U . . .
C3S C 0.1863(4) 0.3238(3) 0.9868(3) 0.0844(12) Uani 1 1 d . . . . .
H3SA H 0.196083 0.301437 1.037754 0.101 Uiso 1 1 calc R U . . .
H3SB H 0.157562 0.253445 0.941097 0.101 Uiso 1 1 calc R U . . .
C4S C 0.3183(3) 0.4149(3) 0.99336(19) 0.0606(8) Uani 1 1 d . . . . .
H4SA H 0.388606 0.435066 1.048040 0.073 Uiso 1 1 calc R U . . .
H4SB H 0.352916 0.384290 0.952391 0.073 Uiso 1 1 calc R U . . .
O2S O 0.5398(5) 0.9682(4) 0.5754(3) 0.0822(15) Uani 0.5 1 d D U P A -1
C5S C 0.4101(6) 0.9153(5) 0.5119(4) 0.0634(17) Uani 0.5 1 d D U P A -1
H5SA H 0.336046 0.891926 0.534394 0.076 Uiso 0.5 1 calc R U P A -1
H5SB H 0.404854 0.844628 0.474737 0.076 Uiso 0.5 1 calc R U P A -1
C6S C 0.3920(7) 1.0010(5) 0.4665(3) 0.0607(15) Uani 0.5 1 d D U P A -1
H6SA H 0.364267 1.058744 0.494897 0.073 Uiso 0.5 1 calc R U P A -1
H6SB H 0.325145 0.962332 0.410031 0.073 Uiso 0.5 1 calc R U P A -1
C7S C 0.5405(8) 1.0549(11) 0.4699(5) 0.106(4) Uani 0.5 1 d D U P A -1
H7SA H 0.562835 1.001686 0.433348 0.127 Uiso 0.5 1 calc R U P A -1
H7SB H 0.561298 1.130770 0.457898 0.127 Uiso 0.5 1 calc R U P A -1
C8S C 0.6100(7) 1.0681(6) 0.5572(4) 0.0777(19) Uani 0.5 1 d D U P A -1
H8SA H 0.707326 1.077950 0.568136 0.093 Uiso 0.5 1 calc R U P A -1
H8SB H 0.609021 1.137898 0.591819 0.093 Uiso 0.5 1 calc R U P A -1


_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 P1 2.2753(4) . ?
Pd1 P2 2.2836(4) . ?
Pd1 S2 2.2980(3) . ?
Pd1 S1 2.3026(3) . ?
S1 C1 1.7367(14) . ?
S2 C2 1.7457(14) . ?
P1 C17 1.8096(15) . ?
P1 C23 1.8167(14) . ?
P1 C15 1.8233(14) . ?
P2 C29 1.8066(15) . ?
P2 C35 1.8090(16) . ?
P2 C16 1.8405(15) . ?
O1 C4 1.2215(18) . ?
O2 C5 1.2298(19) . ?
C1 C6 1.3786(19) . ?
C1 C2 1.5108(19) . ?
C2 C3 1.3721(19) . ?
C3 C4 1.460(2) . ?
C3 C7 1.543(2) . ?
C4 C5 1.541(2) . ?
C5 C6 1.4540(19) . ?
C6 C11 1.542(2) . ?
C7 C9 1.530(2) . ?
C7 C8 1.541(2) . ?
C7 C10 1.544(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.532(2) . ?
C11 C14 1.535(2) . ?
C11 C12 1.545(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.527(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.392(2) . ?
C17 C22 1.396(2) . ?
C18 C19 1.394(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(2) . ?
C23 C28 1.4000(19) . ?
C24 C25 1.388(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.380(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.390(2) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C34 1.388(2) . ?
C29 C30 1.404(2) . ?
C30 C31 1.384(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.383(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.384(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.396(2) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.373(2) . ?
C35 C40 1.388(2) . ?
C36 C37 1.392(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.379(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.370(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.383(3) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
O1S C4S 1.382(3) . ?
O1S C1S 1.413(3) . ?
C1S C2S 1.496(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.496(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.492(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C8S 1.400(4) . ?
O2S C5S 1.407(4) . ?
C5S C6S 1.493(4) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.530(5) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.487(5) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?

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
P1 Pd1 P2 84.346(13) . . ?
P1 Pd1 S2 176.651(13) . . ?
P2 Pd1 S2 92.626(13) . . ?
P1 Pd1 S1 96.307(13) . . ?
P2 Pd1 S1 175.454(13) . . ?
S2 Pd1 S1 86.825(12) . . ?
C1 S1 Pd1 104.77(5) . . ?
C2 S2 Pd1 107.36(5) . . ?
C17 P1 C23 105.87(7) . . ?
C17 P1 C15 105.65(7) . . ?
C23 P1 C15 106.43(7) . . ?
C17 P1 Pd1 119.08(5) . . ?
C23 P1 Pd1 112.24(5) . . ?
C15 P1 Pd1 106.75(5) . . ?
C29 P2 C35 106.09(7) . . ?
C29 P2 C16 105.26(7) . . ?
C35 P2 C16 106.61(7) . . ?
C29 P2 Pd1 116.79(5) . . ?
C35 P2 Pd1 112.22(5) . . ?
C16 P2 Pd1 109.20(5) . . ?
C6 C1 C2 121.07(12) . . ?
C6 C1 S1 122.03(11) . . ?
C2 C1 S1 116.84(10) . . ?
C3 C2 C1 122.04(12) . . ?
C3 C2 S2 122.33(11) . . ?
C1 C2 S2 115.62(10) . . ?
C2 C3 C4 112.36(13) . . ?
C2 C3 C7 126.64(13) . . ?
C4 C3 C7 120.80(12) . . ?
O1 C4 C3 125.37(14) . . ?
O1 C4 C5 116.71(14) . . ?
C3 C4 C5 117.92(12) . . ?
O2 C5 C6 125.08(15) . . ?
O2 C5 C4 115.96(13) . . ?
C6 C5 C4 118.66(12) . . ?
C1 C6 C5 113.09(13) . . ?
C1 C6 C11 129.00(13) . . ?
C5 C6 C11 117.62(12) . . ?
C9 C7 C8 110.27(15) . . ?
C9 C7 C3 110.63(13) . . ?
C8 C7 C3 110.43(13) . . ?
C9 C7 C10 107.80(14) . . ?
C8 C7 C10 105.54(14) . . ?
C3 C7 C10 112.03(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 108.53(14) . . ?
C13 C11 C6 111.12(13) . . ?
C14 C11 C6 114.24(12) . . ?
C13 C11 C12 109.97(14) . . ?
C14 C11 C12 104.89(13) . . ?
C6 C11 C12 107.88(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 108.06(10) . . ?
C16 C15 H15A 110.1 . . ?
P1 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
P1 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C15 C16 P2 108.43(10) . . ?
C15 C16 H16A 110.0 . . ?
P2 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
P2 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C18 C17 C22 119.66(14) . . ?
C18 C17 P1 119.27(11) . . ?
C22 C17 P1 121.05(11) . . ?
C17 C18 C19 120.18(15) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 119.83(15) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 120.23(15) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 120.19(16) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C17 119.91(15) . . ?
C21 C22 H22A 120.0 . . ?
C17 C22 H22A 120.0 . . ?
C24 C23 C28 119.37(13) . . ?
C24 C23 P1 117.88(11) . . ?
C28 C23 P1 122.76(11) . . ?
C25 C24 C23 120.41(14) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.82(15) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C27 C26 C25 120.18(15) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 120.50(14) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C27 C28 C23 119.71(14) . . ?
C27 C28 H28A 120.1 . . ?
C23 C28 H28A 120.1 . . ?
C34 C29 C30 119.83(15) . . ?
C34 C29 P2 120.50(11) . . ?
C30 C29 P2 119.67(13) . . ?
C31 C30 C29 119.60(18) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C32 C31 C30 120.32(17) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C31 C32 C33 120.54(16) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 C34 119.68(18) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C29 C34 C33 120.01(16) . . ?
C29 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C36 C35 C40 119.00(16) . . ?
C36 C35 P2 121.04(13) . . ?
C40 C35 P2 119.73(13) . . ?
C35 C36 C37 120.41(18) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C39 C38 C37 119.45(18) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C38 C39 C40 120.52(17) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C39 C40 C35 120.39(17) . . ?
C39 C40 H40A 119.8 . . ?
C35 C40 H40A 119.8 . . ?
C4S O1S C1S 107.1(2) . . ?
O1S C1S C2S 107.6(2) . . ?
O1S C1S H1SA 110.2 . . ?
C2S C1S H1SA 110.2 . . ?
O1S C1S H1SB 110.2 . . ?
C2S C1S H1SB 110.2 . . ?
H1SA C1S H1SB 108.5 . . ?
C3S C2S C1S 103.5(2) . . ?
C3S C2S H2SA 111.1 . . ?
C1S C2S H2SA 111.1 . . ?
C3S C2S H2SB 111.1 . . ?
C1S C2S H2SB 111.1 . . ?
H2SA C2S H2SB 109.0 . . ?
C4S C3S C2S 104.6(3) . . ?
C4S C3S H3SA 110.8 . . ?
C2S C3S H3SA 110.8 . . ?
C4S C3S H3SB 110.8 . . ?
C2S C3S H3SB 110.8 . . ?
H3SA C3S H3SB 108.9 . . ?
O1S C4S C3S 110.0(2) . . ?
O1S C4S H4SA 109.7 . . ?
C3S C4S H4SA 109.7 . . ?
O1S C4S H4SB 109.7 . . ?
C3S C4S H4SB 109.7 . . ?
H4SA C4S H4SB 108.2 . . ?
C8S O2S C5S 104.8(5) . . ?
O2S C5S C6S 108.4(5) . . ?
O2S C5S H5SA 110.0 . . ?
C6S C5S H5SA 110.0 . . ?
O2S C5S H5SB 110.0 . . ?
C6S C5S H5SB 110.0 . . ?
H5SA C5S H5SB 108.4 . . ?
C5S C6S C7S 97.8(5) . . ?
C5S C6S H6SA 112.2 . . ?
C7S C6S H6SA 112.2 . . ?
C5S C6S H6SB 112.2 . . ?
C7S C6S H6SB 112.2 . . ?
H6SA C6S H6SB 109.8 . . ?
C8S C7S C6S 97.1(5) . . ?
C8S C7S H7SA 112.3 . . ?
C6S C7S H7SA 112.3 . . ?
C8S C7S H7SB 112.3 . . ?
C6S C7S H7SB 112.3 . . ?
H7SA C7S H7SB 109.9 . . ?
O2S C8S C7S 108.6(6) . . ?
O2S C8S H8SA 110.0 . . ?
C7S C8S H8SA 110.0 . . ?
O2S C8S H8SB 110.0 . . ?
C7S C8S H8SB 110.0 . . ?
H8SA C8S H8SB 108.3 . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.066

