##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.0.1.  #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     1999-07-19
_journal_date_accepted     1999-11-29
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2000
_journal_volume     56
_journal_issue      3
_journal_page_first     329
_journal_page_last     331
_journal_paper_category     FM
_publ_contact_author_name     'Prof. Gert J Kruger'
_publ_contact_author_address
;
      Department of Chemistry and Biochemistry
      Rand Afrikaans University
      P O Box 524
      Auckland Park, Johannesburg 2006
      South Africa
;
_publ_contact_author_email     gjk@na.rau.ac.za
_publ_contact_author_fax     '+27 11 489 2819'
_publ_contact_author_phone     '+27 11 489 2368'
_publ_section_title
;
[Trans-(2-methylthiobenzoato-O)phenylbis(triphenylphosphine)palladium(II)]:
two conformational isomers
;
loop_
    _publ_author_name
    _publ_author_address
    'Kruger, Gert J.'
;     Department of Chemistry and Biochemistry
      Rand Afrikaans University
      PO Box 524
      Auckland Park, Johannesburg 2006
      South Africa
;
    'Thompson, Catharine'
;     Department of Chemistry and Biochemistry
      Rand Afrikaans University
      PO Box 524
      Auckland Park, Johannesburg 2006
      South Africa
;
    'Meyer, Wolfgang H.'
;     Department of Chemistry
      Stellenbosch University
      Private Bag X1
      Matieland 7600
      South Africa
;
    'Brüll, Robert'
;     Department of Chemistry
      Stellenbosch University
      Private Bag X1
      Matieland 7600
      South Africa
;
    'Raubenheimer, Helgard G.'
;     Department of Chemistry
      Stellenbosch University
      Private Bag X1
      Matieland 7600
      South Africa
;
data_I
_chemical_name_systematic
;
[Trans-(2-methylthiobenzoato)phenylbis(triphenylphosphine)palladium(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C50 H42 O2 P2 Pd S'
_chemical_formula_sum     'C50 H42 O2 P2 Pd1 S1'
_chemical_formula_iupac     '[Pd (C8 H7 O2 S) (C6 H5 )(C18 H15 P)2 ]'
_chemical_formula_weight     875.24
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     18.055(6)
_cell_length_b     14.661(5)
_cell_length_c     17.598(6)
_cell_angle_alpha     90.00
_cell_angle_beta     116.12(5)
_cell_angle_gamma     90.00
_cell_volume     4182(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     43
_cell_measurement_theta_min     4.3
_cell_measurement_theta_max     12.9
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max      .25
_exptl_crystal_size_mid      .13
_exptl_crystal_size_min      .10
_exptl_crystal_density_diffrn     1.390
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1800
_exptl_absorpt_coefficient_mu      .61
_exptl_absorpt_correction_type     integration
_exptl_absorpt_process_details     '(XTAL3.6; Hall et al., 1999)'
_exptl_absorpt_correction_T_min      .93
_exptl_absorpt_correction_T_max      .95
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Philips PW1100 diffractometer'
_diffrn_measurement_method     'ω--2θ scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11945
_diffrn_reflns_av_R_equivalents      .074
_diffrn_reflns_av_sigmaI/netI      .123
_diffrn_reflns_theta_min     2.32
_diffrn_reflns_theta_max     25
_diffrn_reflns_theta_full     25
_diffrn_measured_fraction_theta_max      .958
_diffrn_measured_fraction_theta_full      .958
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     21
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     3
_diffrn_standards_interval_count     50
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%      .0
_reflns_number_total     7379
_reflns_number_gt     4566
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .085
_refine_ls_R_factor_gt      .044
_refine_ls_wR_factor_ref      .093
_refine_ls_goodness_of_fit_ref      .999
_refine_ls_restrained_S_all      .999
_refine_ls_number_reflns     5827
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme
               'calc w = 1/[\s^2^(Fo^2^)+(0.0294P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max      .001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .51
_refine_diff_density_min      -.46
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P'  .1023  .0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S'  .1246  .1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Pd' 'Pd'  -.9988 1.0072
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'PWPC (Gomm, 1998)'
_computing_cell_refinement     'PWPC'
_computing_data_reduction     'XTAL3.6 (Hall et al., 1999)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEX (McArdle, 1995)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Pd  .76568(2)  .51880(3)  .49523(3)  .03648(13) Uani d . 1 . . Pd
    P1  .74305(8)  .56173(8)  .61106(9)  .0358(3) Uani d . 1 . . P
    P2  .79202(8)  .46874(9)  .38264(9)  .0377(3) Uani d . 1 . . P
    S  .62695(10)  .74176(10)  .31594(10)  .0596(4) Uani d . 1 . . S
    O41  .7497(2)  .6527(2)  .4439(2)  .0476(9) Uani d . 1 . . O
    O42  .8480(2)  .7121(2)  .5610(3)  .0656(12) Uani d . 1 . . O
    C111  .6753(3)  .4887(3)  .6381(3)  .0353(12) Uani d . 1 . . C
    C112  .7054(3)  .4103(3)  .6853(4)  .0531(15) Uani d . 1 . . C
    H112  .7609  .3952  .7051  .064 Uiso calc R 1 . . H
    C113  .6537(4)  .3539(4)  .7035(4)  .0601(17) Uani d . 1 . . C
    H113  .6746  .3010  .7350  .072 Uiso calc R 1 . . H
    C114  .5719(4)  .3757(4)  .6753(4)  .0654(18) Uani d . 1 . . C
    H114  .5374  .3381  .6881  .079 Uiso calc R 1 . . H
    C115  .5413(3)  .4530(4)  .6283(4)  .0602(17) Uani d . 1 . . C
    H115  .4858  .4678  .6091  .072 Uiso calc R 1 . . H
    C116  .5918(3)  .5087(3)  .6095(3)  .0482(14) Uani d . 1 . . C
    H116  .5700  .5607  .5771  .058 Uiso calc R 1 . . H
    C121  .6908(3)  .6719(3)  .5956(3)  .0335(12) Uani d . 1 . . C
    C122  .6278(3)  .6896(3)  .5173(3)  .0447(14) Uani d . 1 . . C
    H122  .6156  .6473  .4740  .054 Uiso calc R 1 . . H
    C123  .5822(3)  .7685(4)  .5013(4)  .0583(16) Uani d . 1 . . C
    H123  .5396  .7790  .4478  .070 Uiso calc R 1 . . H
    C124  .5995(4)  .8309(4)  .5635(4)  .0636(17) Uani d . 1 . . C
    H124  .5682  .8839  .5531  .076 Uiso calc R 1 . . H
    C125  .6626(4)  .8158(4)  .6409(4)  .0634(18) Uani d . 1 . . C
    H125  .6748  .8594  .6832  .076 Uiso calc R 1 . . H
    C126  .7094(3)  .7364(3)  .6583(4)  .0533(15) Uani d . 1 . . C
    H126  .7527  .7269  .7117  .064 Uiso calc R 1 . . H
    C131  .8372(3)  .5652(3)  .7096(3)  .0398(13) Uani d . 1 . . C
    C132  .8371(3)  .5719(4)  .7873(4)  .0514(15) Uani d . 1 . . C
    H132  .7871  .5749  .7905  .062 Uiso calc R 1 . . H
    C133  .9097(4)  .5745(4)  .8608(4)  .0639(17) Uani d . 1 . . C
    H133  .9082  .5805  .9127  .077 Uiso calc R 1 . . H
    C134  .9847(4)  .5681(4)  .8576(4)  .0685(18) Uani d . 1 . . C
    H134 1.0339  .5684  .9071  .082 Uiso calc R 1 . . H
    C135  .9855(3)  .5615(4)  .7808(4)  .0609(17) Uani d . 1 . . C
    H135 1.0356  .5577  .7779  .073 Uiso calc R 1 . . H
    C136  .9128(3)  .5604(3)  .7072(3)  .0468(14) Uani d . 1 . . C
    H136  .9146  .5564  .6553  .056 Uiso calc R 1 . . H
    C211  .8445(3)  .3613(3)  .3831(3)  .0393(13) Uani d . 1 . . C
    C212  .8128(3)  .2790(3)  .3922(3)  .0495(15) Uani d . 1 . . C
    H212  .7651  .2778  .3998  .059 Uiso calc R 1 . . H
    C213  .8509(4)  .1982(4)  .3901(4)  .0649(18) Uani d . 1 . . C
    H213  .8283  .1432  .3962  .078 Uiso calc R 1 . . H
    C214  .9211(4)  .1974(4)  .3791(4)  .0700(19) Uani d . 1 . . C
    H214  .9461  .1425  .3774  .084 Uiso calc R 1 . . H
    C215  .9545(4)  .2790(4)  .3706(4)  .0675(19) Uani d . 1 . . C
    H215 1.0022  .2793  .3628  .081 Uiso calc R 1 . . H
    C216  .9175(3)  .3604(3)  .3735(4)  .0502(15) Uani d . 1 . . C
    H216  .9412  .4152  .3691  .060 Uiso calc R 1 . . H
    C221  .6934(3)  .4583(3)  .2885(3)  .0365(13) Uani d . 1 . . C
    C222  .6271(3)  .5099(3)  .2853(3)  .0432(13) Uani d . 1 . . C
    H222  .6330  .5456  .3313  .052 Uiso calc R 1 . . H
    C223  .5530(3)  .5079(3)  .2138(4)  .0528(15) Uani d . 1 . . C
    H223  .5096  .5439  .2116  .063 Uiso calc R 1 . . H
    C224  .5415(3)  .4543(4)  .1460(4)  .0590(16) Uani d . 1 . . C
    H224  .4906  .4526  .0986  .071 Uiso calc R 1 . . H
    C225  .6065(4)  .4027(4)  .1488(4)  .0613(17) Uani d . 1 . . C
    H225  .5998  .3668  .1026  .074 Uiso calc R 1 . . H
    C226  .6817(3)  .4042(3)  .2202(4)  .0526(15) Uani d . 1 . . C
    H226  .7249  .3682  .2220  .063 Uiso calc R 1 . . H
    C231  .8495(3)  .5531(3)  .3532(3)  .0399(13) Uani d . 1 . . C
    C232  .9073(3)  .6054(3)  .4171(4)  .0529(15) Uani d . 1 . . C
    H232  .9152  .5981  .4727  .064 Uiso calc R 1 . . H
    C233  .9538(4)  .6693(4)  .3979(4)  .0690(19) Uani d . 1 . . C
    H233  .9935  .7039  .4409  .083 Uiso calc R 1 . . H
    C234  .9412(4)  .6811(4)  .3166(5)  .0662(18) Uani d . 1 . . C
    H234  .9719  .7244  .3041  .079 Uiso calc R 1 . . H
    C235  .8845(4)  .6306(4)  .2537(4)  .0663(18) Uani d . 1 . . C
    H235  .8760  .6395  .1981  .080 Uiso calc R 1 . . H
    C236  .8383(3)  .5648(4)  .2722(4)  .0552(15) Uani d . 1 . . C
    H236  .8000  .5291  .2290  .066 Uiso calc R 1 . . H
    C31  .7605(3)  .3896(3)  .5277(3)  .0429(13) Uani d . 1 . . C
    C32  .6848(4)  .3445(4)  .4897(4)  .0544(16) Uani d . 1 . . C
    H32  .6388  .3756  .4510  .065 Uiso calc R 1 . . H
    C33  .6769(4)  .2544(4)  .5086(5)  .073(2) Uani d . 1 . . C
    H33  .6256  .2260  .4832  .087 Uiso calc R 1 . . H
    C34  .7433(6)  .2076(4)  .5638(5)  .078(2) Uani d . 1 . . C
    H34  .7380  .1467  .5754  .094 Uiso calc R 1 . . H
    C35  .8188(5)  .2504(4)  .6028(4)  .076(2) Uani d . 1 . . C
    H35  .8644  .2187  .6415  .091 Uiso calc R 1 . . H
    C36  .8267(4)  .3417(4)  .5842(4)  .0573(16) Uani d . 1 . . C
    H36  .8778  .3702  .6107  .069 Uiso calc R 1 . . H
    C41  .7902(4)  .7192(4)  .4915(4)  .0441(14) Uani d . 1 . . C
    C42  .7580(3)  .8137(3)  .4550(4)  .0452(14) Uani d . 1 . . C
    C43  .6867(3)  .8315(3)  .3811(4)  .0451(14) Uani d . 1 . . C
    C44  .6634(4)  .9223(4)  .3579(4)  .0594(17) Uani d . 1 . . C
    H44  .6172  .9350  .3076  .071 Uiso calc R 1 . . H
    C45  .7085(4)  .9930(4)  .4089(5)  .072(2) Uani d . 1 . . C
    H45  .6911 1.0527  .3935  .086 Uiso calc R 1 . . H
    C46  .7791(4)  .9766(4)  .4826(5)  .0687(18) Uani d . 1 . . C
    H46  .8098 1.0245  .5165  .082 Uiso calc R 1 . . H
    C47  .8030(4)  .8871(4)  .5045(4)  .0582(16) Uani d . 1 . . C
    H47  .8506  .8753  .5538  .070 Uiso calc R 1 . . H
    C51  .5455(4)  .7989(4)  .2284(4)  .082(2) Uani d . 1 . . C
    H51A  .5097  .7543  .1895  .099 Uiso calc R 1 . . H
    H51B  .5688  .8367  .2000  .099 Uiso calc R 1 . . H
    H51C  .5144  .8360  .2490  .099 Uiso calc R 1 . . H
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pd C31 . 1.993(5) yes
    Pd O41 . 2.126(3) yes
    Pd P1 . 2.3348(15) yes
    Pd P2 . 2.3494(15) yes
    P1 C131 . 1.818(5) ?
    P1 C121 . 1.829(5) ?
    P1 C111 . 1.839(5) ?
    P2 C221 . 1.828(5) ?
    P2 C231 . 1.830(5) ?
    P2 C211 . 1.837(5) ?
    S C43 . 1.767(5) ?
    S C51 . 1.801(6) ?
    O41 C41 . 1.283(6) ?
    O42 C41 . 1.214(6) ?
    C111 C112 . 1.382(6) ?
    C111 C116 . 1.395(6) ?
    C112 C113 . 1.386(7) ?
    C112 H112 .  .9300 ?
    C113 C114 . 1.374(7) ?
    C113 H113 .  .9300 ?
    C114 C115 . 1.368(7) ?
    C114 H114 .  .9300 ?
    C115 C116 . 1.369(6) ?
    C115 H115 .  .9300 ?
    C116 H116 .  .9300 ?
    C121 C122 . 1.371(7) ?
    C121 C126 . 1.378(6) ?
    C122 C123 . 1.375(6) ?
    C122 H122 .  .9300 ?
    C123 C124 . 1.353(7) ?
    C123 H123 .  .9300 ?
    C124 C125 . 1.355(8) ?
    C124 H124 .  .9300 ?
    C125 C126 . 1.392(7) ?
    C125 H125 .  .9300 ?
    C126 H126 .  .9300 ?
    C131 C132 . 1.371(7) ?
    C131 C136 . 1.387(6) ?
    C132 C133 . 1.378(7) ?
    C132 H132 .  .9300 ?
    C133 C134 . 1.384(7) ?
    C133 H133 .  .9300 ?
    C134 C135 . 1.361(8) ?
    C134 H134 .  .9300 ?
    C135 C136 . 1.379(7) ?
    C135 H135 .  .9300 ?
    C136 H136 .  .9300 ?
    C211 C212 . 1.374(6) ?
    C211 C216 . 1.400(6) ?
    C212 C213 . 1.378(7) ?
    C212 H212 .  .9300 ?
    C213 C214 . 1.365(7) ?
    C213 H213 .  .9300 ?
    C214 C215 . 1.377(7) ?
    C214 H214 .  .9300 ?
    C215 C216 . 1.379(6) ?
    C215 H215 .  .9300 ?
    C216 H216 .  .9300 ?
    C221 C226 . 1.375(6) ?
    C221 C222 . 1.397(6) ?
    C222 C223 . 1.376(7) ?
    C222 H222 .  .9300 ?
    C223 C224 . 1.367(7) ?
    C223 H223 .  .9300 ?
    C224 C225 . 1.377(7) ?
    C224 H224 .  .9300 ?
    C225 C226 . 1.387(7) ?
    C225 H225 .  .9300 ?
    C226 H226 .  .9300 ?
    C231 C236 . 1.359(7) ?
    C231 C232 . 1.382(7) ?
    C232 C233 . 1.396(7) ?
    C232 H232 .  .9300 ?
    C233 C234 . 1.358(8) ?
    C233 H233 .  .9300 ?
    C234 C235 . 1.351(8) ?
    C234 H234 .  .9300 ?
    C235 C236 . 1.405(7) ?
    C235 H235 .  .9300 ?
    C236 H236 .  .9300 ?
    C31 C36 . 1.365(7) ?
    C31 C32 . 1.395(7) ?
    C32 C33 . 1.385(7) ?
    C32 H32 .  .9300 ?
    C33 C34 . 1.351(8) ?
    C33 H33 .  .9300 ?
    C34 C35 . 1.378(9) ?
    C34 H34 .  .9300 ?
    C35 C36 . 1.401(7) ?
    C35 H35 .  .9300 ?
    C36 H36 .  .9300 ?
    C41 C42 . 1.530(7) ?
    C42 C43 . 1.394(7) ?
    C42 C47 . 1.397(7) ?
    C43 C44 . 1.401(7) ?
    C44 C45 . 1.378(8) ?
    C44 H44 .  .9300 ?
    C45 C46 . 1.382(9) ?
    C45 H45 .  .9300 ?
    C46 C47 . 1.382(7) ?
    C46 H46 .  .9300 ?
    C47 H47 .  .9300 ?
    C51 H51A .  .9600 ?
    C51 H51B .  .9600 ?
    C51 H51C .  .9600 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C31 Pd O41 . . 169.92(19) yes
    C31 Pd P1 . . 87.55(14) yes
    O41 Pd P1 . . 94.52(10) yes
    C31 Pd P2 . . 89.87(14) yes
    O41 Pd P2 . . 88.29(10) yes
    P1 Pd P2 . . 176.99(5) yes
    C131 P1 C121 . . 108.8(2) ?
    C131 P1 C111 . . 102.6(2) ?
    C121 P1 C111 . . 101.2(2) ?
    C131 P1 Pd . . 113.02(17) ?
    C121 P1 Pd . . 112.64(16) ?
    C111 P1 Pd . . 117.43(16) ?
    C221 P2 C231 . . 104.3(2) ?
    C221 P2 C211 . . 103.1(2) ?
    C231 P2 C211 . . 103.0(2) ?
    C221 P2 Pd . . 108.23(16) ?
    C231 P2 Pd . . 112.23(17) ?
    C211 P2 Pd . . 124.03(17) ?
    C43 S C51 . . 104.1(3) ?
    C41 O41 Pd . . 119.5(3) ?
    C112 C111 C116 . . 117.9(4) ?
    C112 C111 P1 . . 120.6(4) ?
    C116 C111 P1 . . 121.4(4) ?
    C111 C112 C113 . . 120.6(5) ?
    C111 C112 H112 . . 119.7 ?
    C113 C112 H112 . . 119.7 ?
    C114 C113 C112 . . 120.3(6) ?
    C114 C113 H113 . . 119.9 ?
    C112 C113 H113 . . 119.9 ?
    C115 C114 C113 . . 119.7(5) ?
    C115 C114 H114 . . 120.1 ?
    C113 C114 H114 . . 120.1 ?
    C114 C115 C116 . . 120.3(5) ?
    C114 C115 H115 . . 119.8 ?
    C116 C115 H115 . . 119.8 ?
    C115 C116 C111 . . 121.2(5) ?
    C115 C116 H116 . . 119.4 ?
    C111 C116 H116 . . 119.4 ?
    C122 C121 C126 . . 118.5(5) ?
    C122 C121 P1 . . 117.6(4) ?
    C126 C121 P1 . . 124.0(4) ?
    C121 C122 C123 . . 121.5(5) ?
    C121 C122 H122 . . 119.3 ?
    C123 C122 H122 . . 119.3 ?
    C124 C123 C122 . . 120.0(6) ?
    C124 C123 H123 . . 120.0 ?
    C122 C123 H123 . . 120.0 ?
    C123 C124 C125 . . 119.6(6) ?
    C123 C124 H124 . . 120.2 ?
    C125 C124 H124 . . 120.2 ?
    C124 C125 C126 . . 121.2(6) ?
    C124 C125 H125 . . 119.4 ?
    C126 C125 H125 . . 119.4 ?
    C121 C126 C125 . . 119.2(5) ?
    C121 C126 H126 . . 120.4 ?
    C125 C126 H126 . . 120.4 ?
    C132 C131 C136 . . 117.8(5) ?
    C132 C131 P1 . . 122.9(4) ?
    C136 C131 P1 . . 119.3(4) ?
    C131 C132 C133 . . 121.3(5) ?
    C131 C132 H132 . . 119.3 ?
    C133 C132 H132 . . 119.3 ?
    C132 C133 C134 . . 120.3(6) ?
    C132 C133 H133 . . 119.9 ?
    C134 C133 H133 . . 119.9 ?
    C135 C134 C133 . . 118.9(6) ?
    C135 C134 H134 . . 120.6 ?
    C133 C134 H134 . . 120.6 ?
    C134 C135 C136 . . 120.8(5) ?
    C134 C135 H135 . . 119.6 ?
    C136 C135 H135 . . 119.6 ?
    C135 C136 C131 . . 120.9(5) ?
    C135 C136 H136 . . 119.5 ?
    C131 C136 H136 . . 119.5 ?
    C212 C211 C216 . . 117.9(5) ?
    C212 C211 P2 . . 120.9(4) ?
    C216 C211 P2 . . 121.2(4) ?
    C211 C212 C213 . . 120.9(5) ?
    C211 C212 H212 . . 119.5 ?
    C213 C212 H212 . . 119.5 ?
    C214 C213 C212 . . 121.0(5) ?
    C214 C213 H213 . . 119.5 ?
    C212 C213 H213 . . 119.5 ?
    C213 C214 C215 . . 119.2(5) ?
    C213 C214 H214 . . 120.4 ?
    C215 C214 H214 . . 120.4 ?
    C214 C215 C216 . . 120.3(5) ?
    C214 C215 H215 . . 119.9 ?
    C216 C215 H215 . . 119.9 ?
    C215 C216 C211 . . 120.6(5) ?
    C215 C216 H216 . . 119.7 ?
    C211 C216 H216 . . 119.7 ?
    C226 C221 C222 . . 118.6(5) ?
    C226 C221 P2 . . 123.6(4) ?
    C222 C221 P2 . . 117.8(4) ?
    C223 C222 C221 . . 119.8(5) ?
    C223 C222 H222 . . 120.1 ?
    C221 C222 H222 . . 120.1 ?
    C224 C223 C222 . . 121.5(5) ?
    C224 C223 H223 . . 119.2 ?
    C222 C223 H223 . . 119.2 ?
    C223 C224 C225 . . 119.0(5) ?
    C223 C224 H224 . . 120.5 ?
    C225 C224 H224 . . 120.5 ?
    C224 C225 C226 . . 120.2(6) ?
    C224 C225 H225 . . 119.9 ?
    C226 C225 H225 . . 119.9 ?
    C221 C226 C225 . . 120.8(5) ?
    C221 C226 H226 . . 119.6 ?
    C225 C226 H226 . . 119.6 ?
    C236 C231 C232 . . 119.6(5) ?
    C236 C231 P2 . . 122.7(4) ?
    C232 C231 P2 . . 117.7(4) ?
    C231 C232 C233 . . 119.7(6) ?
    C231 C232 H232 . . 120.2 ?
    C233 C232 H232 . . 120.2 ?
    C234 C233 C232 . . 120.1(6) ?
    C234 C233 H233 . . 120.0 ?
    C232 C233 H233 . . 120.0 ?
    C235 C234 C233 . . 120.6(6) ?
    C235 C234 H234 . . 119.7 ?
    C233 C234 H234 . . 119.7 ?
    C234 C235 C236 . . 120.0(6) ?
    C234 C235 H235 . . 120.0 ?
    C236 C235 H235 . . 120.0 ?
    C231 C236 C235 . . 120.0(5) ?
    C231 C236 H236 . . 120.0 ?
    C235 C236 H236 . . 120.0 ?
    C36 C31 C32 . . 117.7(5) ?
    C36 C31 Pd . . 124.1(4) ?
    C32 C31 Pd . . 118.2(4) ?
    C33 C32 C31 . . 121.3(6) ?
    C33 C32 H32 . . 119.3 ?
    C31 C32 H32 . . 119.3 ?
    C34 C33 C32 . . 120.2(6) ?
    C34 C33 H33 . . 119.9 ?
    C32 C33 H33 . . 119.9 ?
    C33 C34 C35 . . 119.8(6) ?
    C33 C34 H34 . . 120.1 ?
    C35 C34 H34 . . 120.1 ?
    C34 C35 C36 . . 119.9(6) ?
    C34 C35 H35 . . 120.0 ?
    C36 C35 H35 . . 120.0 ?
    C31 C36 C35 . . 121.0(6) ?
    C31 C36 H36 . . 119.5 ?
    C35 C36 H36 . . 119.5 ?
    O42 C41 O41 . . 125.6(5) ?
    O42 C41 C42 . . 120.0(5) ?
    O41 C41 C42 . . 114.4(5) ?
    C43 C42 C47 . . 118.8(5) ?
    C43 C42 C41 . . 125.8(5) ?
    C47 C42 C41 . . 115.3(5) ?
    C42 C43 C44 . . 119.0(5) ?
    C42 C43 S . . 121.0(4) ?
    C44 C43 S . . 120.0(5) ?
    C45 C44 C43 . . 120.6(6) ?
    C45 C44 H44 . . 119.7 ?
    C43 C44 H44 . . 119.7 ?
    C44 C45 C46 . . 121.2(6) ?
    C44 C45 H45 . . 119.4 ?
    C46 C45 H45 . . 119.4 ?
    C45 C46 C47 . . 118.1(6) ?
    C45 C46 H46 . . 120.9 ?
    C47 C46 H46 . . 120.9 ?
    C46 C47 C42 . . 122.2(6) ?
    C46 C47 H47 . . 118.9 ?
    C42 C47 H47 . . 118.9 ?
    S C51 H51A . . 109.5 ?
    S C51 H51B . . 109.5 ?
    H51A C51 H51B . . 109.5 ?
    S C51 H51C . . 109.5 ?
    H51A C51 H51C . . 109.5 ?
    H51B C51 H51C . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O41 C41 C42 C43 . . . . 6.3(7) yes
    C31 Pd P1 C111 . . . . -34.7(2) yes
    Pd P1 C111 C112 . . . . 81.9(4) yes
    Pd P1 C121 C122 . . . . 41.0(4) yes
    Pd P1 C131 C132 . . . . -167.6(4) yes
    C31 Pd P2 C111 . . . . 29.7(2) yes
    Pd P2 C211 C212 . . . . 59.6(5) yes
    Pd P2 C221 C222 . . . . 23.7(4) yes
    Pd P2 C231 C232 . . . . 34.6(4) yes
data_II
_chemical_name_systematic
;
[Trans-(2-methylthiobenzoato)phenylbis(triphenylphosphine)palladium(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C50 H42 O2 P2 Pd S'
_chemical_formula_sum     'C50 H42 O2 P2 Pd1 S1'
_chemical_formula_iupac     '[Pd (C8 H7 O2 S) (C6 H5 )(C18 H15 P)2 ]'
_chemical_formula_weight     875.24
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     12.5741(6)
_cell_length_b     20.5817(9)
_cell_length_c     16.0672(8)
_cell_angle_alpha     90.00
_cell_angle_beta     99.1860(10)
_cell_angle_gamma     90.00
_cell_volume     4104.8(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     8107
_cell_measurement_theta_min     1.62
_cell_measurement_theta_max     28.30
_cell_measurement_temperature     293(2)
_exptl_crystal_description     spindle
_exptl_crystal_colour     'light yellow'
_exptl_crystal_size_max      .35
_exptl_crystal_size_mid      .20
_exptl_crystal_size_min      .18
_exptl_crystal_density_diffrn     1.416
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1800
_exptl_absorpt_coefficient_mu      .62
_exptl_absorpt_correction_type     'empirical'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min      .86
_exptl_absorpt_correction_T_max      .89
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens SMART CCD diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     27445
_diffrn_reflns_av_R_equivalents      .024
_diffrn_reflns_av_sigmaI/netI      .030
_diffrn_reflns_theta_min     1.62
_diffrn_reflns_theta_max     28.30
_diffrn_reflns_theta_full     28.30
_diffrn_measured_fraction_theta_max      .964
_diffrn_measured_fraction_theta_full      .964
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     27
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     21
_reflns_number_total     10119
_reflns_number_gt     8107
_reflns_threshold_expression     'I >2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .061
_refine_ls_R_factor_gt      .044
_refine_ls_wR_factor_ref      .108
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_restrained_S_all     1.042
_refine_ls_number_reflns     10119
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme
         'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+6.2933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max      .002
_refine_ls_shift/su_mean      .000
_refine_diff_density_max     2.13
_refine_diff_density_min     -1.31
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P'  .1023  .0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S'  .1246  .1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Pd' 'Pd'  -.9988 1.0072
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEX (McArdle, 1995)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Pd  .838039(16)  .931566(11)  .224657(15)  .03643(7) Uani d . 1 . . Pd
    P1  .96991(6)  .87487(4)  .16532(5)  .03784(17) Uani d . 1 . . P
    P2  .70514(6)  .98583(4)  .28562(5)  .03508(16) Uani d . 1 . . P
    S  .67371(8)  .67046(5)  .15826(8)  .0666(3) Uani d . 1 . . S
    O41  .70557(17)  .87990(11)  .15613(15)  .0483(5) Uani d . 1 . . O
    O42  .7581(2)  .78839(14)  .22245(17)  .0653(7) Uani d . 1 . . O
    C111 1.0787(2)  .92087(14)  .1280(2)  .0433(7) Uani d . 1 . . C
    C112 1.1505(2)  .95520(17)  .1864(3)  .0523(8) Uani d D 1 . . C
    H112 1.1417(3)  .95618(17)  .2380(14)  .063 Uiso calc RD 1 . . H
    C113 1.2365(3)  .98799(18)  .1612(3)  .0620(10) Uani d D 1 . . C
    H113 1.2797(12) 1.0095(6)  .1975(10)  .074 Uiso calc RD 1 . . H
    C114 1.2531(3)  .9864(2)  .0793(3)  .0672(11) Uani d D 1 . . C
    H114 1.3070(15) 1.0062(6)  .0644(5)  .081 Uiso calc RD 1 . . H
    C115 1.1830(3)  .9529(2)  .0215(3)  .0700(11) Uani d D 1 . . C
    H115 1.1931(4)  .9518(2)  -.0303(14)  .084 Uiso calc RD 1 . . H
    C116 1.0957(3)  .92038(18)  .0446(2)  .0571(9) Uani d D 1 . . C
    H116 1.0519(12)  .8998(6)  .0073(10)  .068 Uiso calc RD 1 . . H
    C121  .9083(2)  .83028(15)  .07225(19)  .0404(6) Uani d . 1 . . C
    C122  .8474(3)  .86501(19)  .0083(3)  .0633(10) Uani d D 1 . . C
    H122  .8371(4)  .9069(11)  .0150(3)  .076 Uiso calc RD 1 . . H
    C123  .8021(3)  .8354(2)  -.0664(3)  .0641(10) Uani d D 1 . . C
    H123  .7656(10)  .8588(6)  -.1074(11)  .077 Uiso calc RD 1 . . H
    C124  .8135(3)  .7703(2)  -.0767(3)  .0627(10) Uani d D 1 . . C
    H124  .7850(8)  .7511(5)  -.1248(13)  .075 Uiso calc RD 1 . . H
    C125  .8695(4)  .7347(2)  -.0123(3)  .0725(12) Uani d D 1 . . C
    H125  .8753(4)  .6921(11)  -.0182(3)  .087 Uiso calc RD 1 . . H
    C126  .9176(3)  .76391(16)  .0625(2)  .0546(9) Uani d D 1 . . C
    H126  .9538(10)  .7402(6)  .1034(11)  .066 Uiso calc RD 1 . . H
    C131 1.0487(2)  .81472(15)  .2326(2)  .0445(7) Uani d . 1 . . C
    C132 1.1447(3)  .79048(19)  .2121(3)  .0627(10) Uani d D 1 . . C
    H132 1.1679(7)  .8046(4)  .1670(13)  .075 Uiso calc RD 1 . . H
    C133 1.2037(3)  .7444(2)  .2624(3)  .0760(13) Uani d D 1 . . C
    H133 1.2637(17)  .7297(4)  .2491(5)  .091 Uiso calc RD 1 . . H
    C134 1.1675(4)  .7216(2)  .3335(3)  .0777(13) Uani d D 1 . . C
    H134 1.2043(11)  .6922(8)  .3648(9)  .093 Uiso calc RD 1 . . H
    C135 1.0735(4)  .7453(2)  .3548(3)  .0741(12) Uani d D 1 . . C
    H135 1.0510(7)  .7313(4)  .4005(13)  .089 Uiso calc RD 1 . . H
    C136 1.0136(3)  .79158(18)  .3042(2)  .0569(9) Uani d D 1 . . C
    H136  .9531(16)  .8061(4)  .3179(4)  .068 Uiso calc RD 1 . . H
    C211  .7327(2) 1.03378(14)  .38300(19)  .0402(6) Uani d . 1 . . C
    C212  .8068(3) 1.08422(16)  .3898(2)  .0519(8) Uani d D 1 . . C
    H212  .8423(9) 1.0927(3)  .3473(11)  .062 Uiso calc RD 1 . . H
    C213  .8258(3) 1.12161(18)  .4628(3)  .0614(10) Uani d D 1 . . C
    H213  .8741(12) 1.1536(8)  .4669(3)  .074 Uiso calc RD 1 . . H
    C214  .7714(3) 1.10992(19)  .5283(3)  .0649(11) Uani d D 1 . . C
    H214  .7846(5) 1.1340(6)  .5753(12)  .078 Uiso calc RD 1 . . H
    C215  .6964(4) 1.06097(19)  .5215(2)  .0641(10) Uani d D 1 . . C
    H215  .6593(10) 1.0537(3)  .5638(11)  .077 Uiso calc RD 1 . . H
    C216  .6778(3) 1.02285(17)  .4498(2)  .0503(8) Uani d D 1 . . C
    H216  .6299(12)  .9909(8)  .4465(2)  .060 Uiso calc RD 1 . . H
    C221  .6278(2) 1.04205(15)  .21161(19)  .0391(6) Uani d . 1 . . C
    C222  .6096(3) 1.02714(17)  .1263(2)  .0496(8) Uani d D 1 . . C
    H222  .6384(8)  .9902(9)  .1073(5)  .059 Uiso calc RD 1 . . H
    C223  .5477(3) 1.06826(19)  .0700(2)  .0609(9) Uani d D 1 . . C
    H223  .5362(4) 1.0583(3)  .0136(14)  .073 Uiso calc RD 1 . . H
    C224  .5031(3) 1.1237(2)  .0973(3)  .0631(10) Uani d D 1 . . C
    H224  .4611(11) 1.1500(7)  .0595(10)  .076 Uiso calc RD 1 . . H
    C225  .5217(3) 1.1395(2)  .1809(3)  .0650(10) Uani d D 1 . . C
    H225  .4926(8) 1.1766(9)  .1992(5)  .078 Uiso calc RD 1 . . H
    C226  .5843(3) 1.09930(18)  .2381(2)  .0554(9) Uani d D 1 . . C
    H226  .5974(4) 1.1106(3)  .2946(14)  .067 Uiso calc RD 1 . . H
    C231  .6071(2)  .92656(14)  .31076(19)  .0388(6) Uani d . 1 . . C
    C232  .6448(3)  .87378(16)  .3605(2)  .0524(8) Uani d D 1 . . C
    H232  .7169(18)  .8691(2)  .3782(5)  .063 Uiso calc RD 1 . . H
    C233  .5742(3)  .82818(18)  .3837(3)  .0634(10) Uani d D 1 . . C
    H233  .6000(7)  .7947(8)  .4180(9)  .076 Uiso calc RD 1 . . H
    C234  .4659(3)  .83304(19)  .3553(3)  .0611(10) Uani d D 1 . . C
    H234  .4196(12)  .8024(8)  .3699(4)  .073 Uiso calc RD 1 . . H
    C235  .4274(3)  .8845(2)  .3046(2)  .0602(9) Uani d D 1 . . C
    H235  .3551(18)  .8877(2)  .2850(5)  .072 Uiso calc RD 1 . . H
    C236  .4970(3)  .93151(18)  .2829(2)  .0501(8) Uani d D 1 . . C
    H236  .4703(7)  .9661(9)  .2499(8)  .060 Uiso calc RD 1 . . H
    C31  .9480(2)  .99299(14)  .28107(19)  .0379(6) Uani d . 1 . . C
    C32  .9712(3) 1.04985(16)  .2410(3)  .0514(8) Uani d . 1 . . C
    H32  .9407(14) 1.0572(4)  .188(2)  .062 Uiso calc R 1 . . H
    C33 1.0430(3) 1.09599(19)  .2836(3)  .0670(11) Uani d . 1 . . C
    H33 1.0584(8) 1.1338(19)  .2563(14)  .080 Uiso calc R 1 . . H
    C34 1.0899(3) 1.0851(2)  .3650(3)  .0685(12) Uani d . 1 . . C
    H34 1.138(2) 1.1174(15)  .3946(14)  .082 Uiso calc R 1 . . H
    C35 1.0690(3) 1.0291(2)  .4054(3)  .0616(10) Uani d . 1 . . C
    H35 1.1036(15) 1.0214(4)  .464(3)  .074 Uiso calc R 1 . . H
    C36  .9987(2)  .98313(17)  .3635(2)  .0476(7) Uani d . 1 . . C
    H36  .9851(6)  .9445(16)  .3917(12)  .057 Uiso calc R 1 . . H
    C41  .6922(2)  .82099(15)  .17526(19)  .0404(6) Uani d . 1 . . C
    C42  .5848(2)  .79218(15)  .13719(19)  .0416(6) Uani d . 1 . . C
    C43  .5663(3)  .72614(15)  .1253(2)  .0459(7) Uani d . 1 . . C
    C44  .4657(3)  .70409(18)  .0889(2)  .0569(9) Uani d D 1 . . C
    H44  .4541(4)  .6591(11)  .0783(4)  .068 Uiso calc RD 1 . . H
    C45  .3806(3)  .7486(2)  .0674(3)  .0639(10) Uani d D 1 . . C
    H45  .3098(18)  .7342(4)  .0434(7)  .077 Uiso calc RD 1 . . H
    C46  .4026(3)  .81312(17)  .0820(2)  .0562(9) Uani d D 1 . . C
    H46  .3459(14)  .8436(8)  .0684(4)  .067 Uiso calc RD 1 . . H
    C47  .4981(3)  .83456(17)  .1138(2)  .0489(8) Uani d D 1 . . C
    H47  .5092(4)  .8808(11)  .1215(3)  .059 Uiso calc RD 1 . . H
    C51  .6187(4)  .5953(2)  .1127(4)  .0891(15) Uani d . 1 . . C
    H511  .6715  .5615  .1246  .134 Uiso calc R 1 . . H
    H512  .5995  .6004  .0528  .134 Uiso calc R 1 . . H
    H513  .5558  .5841  .1365  .134 Uiso calc R 1 . . H
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pd C31 . 1.982(3) yes
    Pd O41 . 2.129(2) yes
    Pd P2 . 2.3499(8) yes
    Pd P1 . 2.3505(8) yes
    P1 C121 . 1.819(3) ?
    P1 C131 . 1.828(3) ?
    P1 C111 . 1.841(3) ?
    P2 C221 . 1.824(3) ?
    P2 C231 . 1.825(3) ?
    P2 C211 . 1.835(3) ?
    S C43 . 1.786(4) ?
    S C51 . 1.801(5) ?
    O41 C41 . 1.269(4) ?
    O42 C41 . 1.229(4) ?
    C111 C112 . 1.387(5) ?
    C111 C116 . 1.390(5) ?
    C112 C113 . 1.389(5) ?
    C112 H112 .  .8543 ?
    C113 C114 . 1.366(6) ?
    C113 H113 .  .8542 ?
    C114 C115 . 1.361(6) ?
    C114 H114 .  .8575 ?
    C115 C116 . 1.386(5) ?
    C115 H115 .  .8631 ?
    C116 H116 .  .8585 ?
    C121 C122 . 1.379(5) ?
    C121 C126 . 1.382(4) ?
    C122 C123 . 1.385(5) ?
    C122 H122 .  .8803 ?
    C123 C124 . 1.360(6) ?
    C123 H123 .  .8830 ?
    C124 C125 . 1.368(6) ?
    C124 H124 .  .8904 ?
    C125 C126 . 1.391(5) ?
    C125 H125 .  .8856 ?
    C126 H126 .  .8843 ?
    C131 C136 . 1.381(5) ?
    C131 C132 . 1.393(5) ?
    C132 C133 . 1.383(5) ?
    C132 H132 .  .8743 ?
    C133 C134 . 1.377(7) ?
    C133 H133 .  .8696 ?
    C134 C135 . 1.372(6) ?
    C134 H134 .  .8709 ?
    C135 C136 . 1.393(5) ?
    C135 H135 .  .8775 ?
    C136 H136 .  .8780 ?
    C211 C216 . 1.383(5) ?
    C211 C212 . 1.388(4) ?
    C212 C213 . 1.392(5) ?
    C212 H212 .  .8904 ?
    C213 C214 . 1.364(6) ?
    C213 H213 .  .8920 ?
    C214 C215 . 1.373(6) ?
    C214 H214 .  .8962 ?
    C215 C216 . 1.384(5) ?
    C215 H215 .  .8963 ?
    C216 H216 .  .8871 ?
    C221 C222 . 1.387(4) ?
    C221 C226 . 1.394(4) ?
    C222 C223 . 1.384(5) ?
    C222 H222 .  .9163 ?
    C223 C224 . 1.373(5) ?
    C223 H223 .  .9178 ?
    C224 C225 . 1.366(6) ?
    C224 H224 .  .9158 ?
    C225 C226 . 1.385(5) ?
    C225 H225 .  .9154 ?
    C226 H226 .  .9253 ?
    C231 C232 . 1.387(4) ?
    C231 C236 . 1.388(4) ?
    C232 C233 . 1.382(5) ?
    C232 H232 .  .9110 ?
    C233 C234 . 1.369(6) ?
    C233 H233 .  .9097 ?
    C234 C235 . 1.376(6) ?
    C234 H234 .  .9152 ?
    C235 C236 . 1.387(5) ?
    C235 H235 .  .9157 ?
    C236 H236 .  .9185 ?
    C31 C32 . 1.389(4) ?
    C31 C36 . 1.391(4) ?
    C32 C33 . 1.410(5) ?
    C32 H32 .  .8843 ?
    C33 C34 . 1.364(6) ?
    C33 H33 .  .9281 ?
    C34 C35 . 1.368(6) ?
    C34 H34 .  .9741 ?
    C35 C36 . 1.393(5) ?
    C35 H35 .  .9791 ?
    C36 H36 .  .9432 ?
    C41 C42 . 1.512(4) ?
    C42 C43 . 1.387(4) ?
    C42 C47 . 1.400(4) ?
    C43 C44 . 1.383(5) ?
    C44 C45 . 1.409(5) ?
    C44 H44 .  .9491 ?
    C45 C46 . 1.370(5) ?
    C45 H45 .  .9586 ?
    C46 C47 . 1.305(5) ?
    C46 H46 .  .9476 ?
    C47 H47 .  .9671 ?
    C51 H511 .  .9600 ?
    C51 H512 .  .9600 ?
    C51 H513 .  .9600 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C31 Pd O41 . . 170.35(10) yes
    C31 Pd P2 . . 89.81(8) yes
    O41 Pd P2 . . 84.45(6) yes
    C31 Pd P1 . . 90.94(8) yes
    O41 Pd P1 . . 94.97(6) yes
    P2 Pd P1 . . 178.56(3) yes
    C121 P1 C131 . . 105.30(14) ?
    C121 P1 C111 . . 103.46(15) ?
    C131 P1 C111 . . 100.37(14) ?
    C121 P1 Pd . . 110.39(10) ?
    C131 P1 Pd . . 116.58(11) ?
    C111 P1 Pd . . 119.07(10) ?
    C221 P2 C231 . . 105.06(14) ?
    C221 P2 C211 . . 102.88(14) ?
    C231 P2 C211 . . 102.29(14) ?
    C221 P2 Pd . . 111.72(10) ?
    C231 P2 Pd . . 108.98(10) ?
    C211 P2 Pd . . 124.13(10) ?
    C43 S C51 . . 102.0(2) ?
    C41 O41 Pd . . 118.4(2) ?
    C112 C111 C116 . . 118.2(3) ?
    C112 C111 P1 . . 118.6(3) ?
    C116 C111 P1 . . 123.2(3) ?
    C111 C112 C113 . . 120.2(4) ?
    C111 C112 H112 . . 119.9 ?
    C113 C112 H112 . . 119.9 ?
    C114 C113 C112 . . 121.0(4) ?
    C114 C113 H113 . . 119.5 ?
    C112 C113 H113 . . 119.5 ?
    C115 C114 C113 . . 119.2(4) ?
    C115 C114 H114 . . 120.4 ?
    C113 C114 H114 . . 120.4 ?
    C114 C115 C116 . . 121.1(4) ?
    C114 C115 H115 . . 119.4 ?
    C116 C115 H115 . . 119.4 ?
    C115 C116 C111 . . 120.3(4) ?
    C115 C116 H116 . . 119.8 ?
    C111 C116 H116 . . 119.8 ?
    C122 C121 C126 . . 118.3(3) ?
    C122 C121 P1 . . 117.7(2) ?
    C126 C121 P1 . . 124.0(3) ?
    C121 C122 C123 . . 121.3(3) ?
    C121 C122 H122 . . 119.3 ?
    C123 C122 H122 . . 119.3 ?
    C124 C123 C122 . . 120.1(4) ?
    C124 C123 H123 . . 119.9 ?
    C122 C123 H123 . . 119.9 ?
    C123 C124 C125 . . 119.2(4) ?
    C123 C124 H124 . . 120.4 ?
    C125 C124 H124 . . 120.4 ?
    C124 C125 C126 . . 121.4(4) ?
    C124 C125 H125 . . 119.3 ?
    C126 C125 H125 . . 119.3 ?
    C121 C126 C125 . . 119.5(4) ?
    C121 C126 H126 . . 120.3 ?
    C125 C126 H126 . . 120.3 ?
    C136 C131 C132 . . 118.5(3) ?
    C136 C131 P1 . . 120.7(3) ?
    C132 C131 P1 . . 120.8(3) ?
    C133 C132 C131 . . 120.8(4) ?
    C133 C132 H132 . . 119.6 ?
    C131 C132 H132 . . 119.6 ?
    C134 C133 C132 . . 120.0(4) ?
    C134 C133 H133 . . 120.0 ?
    C132 C133 H133 . . 120.0 ?
    C135 C134 C133 . . 119.9(4) ?
    C135 C134 H134 . . 120.0 ?
    C133 C134 H134 . . 120.0 ?
    C134 C135 C136 . . 120.3(4) ?
    C134 C135 H135 . . 119.9 ?
    C136 C135 H135 . . 119.9 ?
    C131 C136 C135 . . 120.5(4) ?
    C131 C136 H136 . . 119.8 ?
    C135 C136 H136 . . 119.8 ?
    C216 C211 C212 . . 118.2(3) ?
    C216 C211 P2 . . 121.6(2) ?
    C212 C211 P2 . . 120.1(3) ?
    C211 C212 C213 . . 120.1(4) ?
    C211 C212 H212 . . 119.9 ?
    C213 C212 H212 . . 119.9 ?
    C214 C213 C212 . . 120.9(4) ?
    C214 C213 H213 . . 119.6 ?
    C212 C213 H213 . . 119.6 ?
    C213 C214 C215 . . 119.4(4) ?
    C213 C214 H214 . . 120.3 ?
    C215 C214 H214 . . 120.3 ?
    C214 C215 C216 . . 120.3(4) ?
    C214 C215 H215 . . 119.9 ?
    C216 C215 H215 . . 119.9 ?
    C211 C216 C215 . . 121.0(4) ?
    C211 C216 H216 . . 119.5 ?
    C215 C216 H216 . . 119.5 ?
    C222 C221 C226 . . 118.5(3) ?
    C222 C221 P2 . . 119.4(2) ?
    C226 C221 P2 . . 122.1(2) ?
    C223 C222 C221 . . 119.8(3) ?
    C223 C222 H222 . . 120.1 ?
    C221 C222 H222 . . 120.1 ?
    C224 C223 C222 . . 121.0(4) ?
    C224 C223 H223 . . 119.5 ?
    C222 C223 H223 . . 119.5 ?
    C225 C224 C223 . . 119.8(3) ?
    C225 C224 H224 . . 120.1 ?
    C223 C224 H224 . . 120.1 ?
    C224 C225 C226 . . 120.0(4) ?
    C224 C225 H225 . . 120.0 ?
    C226 C225 H225 . . 120.0 ?
    C225 C226 C221 . . 120.8(3) ?
    C225 C226 H226 . . 119.6 ?
    C221 C226 H226 . . 119.6 ?
    C232 C231 C236 . . 118.3(3) ?
    C232 C231 P2 . . 118.1(2) ?
    C236 C231 P2 . . 123.6(3) ?
    C233 C232 C231 . . 120.8(3) ?
    C233 C232 H232 . . 119.6 ?
    C231 C232 H232 . . 119.6 ?
    C234 C233 C232 . . 120.5(4) ?
    C234 C233 H233 . . 119.7 ?
    C232 C233 H233 . . 119.7 ?
    C233 C234 C235 . . 119.4(3) ?
    C233 C234 H234 . . 120.3 ?
    C235 C234 H234 . . 120.3 ?
    C234 C235 C236 . . 120.6(3) ?
    C234 C235 H235 . . 119.7 ?
    C236 C235 H235 . . 119.7 ?
    C235 C236 C231 . . 120.3(3) ?
    C235 C236 H236 . . 119.9 ?
    C231 C236 H236 . . 119.9 ?
    C32 C31 C36 . . 117.8(3) ?
    C32 C31 Pd . . 120.5(2) ?
    C36 C31 Pd . . 121.5(2) ?
    C31 C32 C33 . . 120.5(4) ?
    C31 C32 H32 . . 119.7 ?
    C33 C32 H32 . . 119.7 ?
    C34 C33 C32 . . 120.0(4) ?
    C34 C33 H33 . . 120.0 ?
    C32 C33 H33 . . 120.0 ?
    C33 C34 C35 . . 120.5(4) ?
    C33 C34 H34 . . 119.8 ?
    C35 C34 H34 . . 119.8 ?
    C34 C35 C36 . . 119.9(4) ?
    C34 C35 H35 . . 120.1 ?
    C36 C35 H35 . . 120.1 ?
    C31 C36 C35 . . 121.3(4) ?
    C31 C36 H36 . . 119.3 ?
    C35 C36 H36 . . 119.3 ?
    O42 C41 O41 . . 124.7(3) ?
    O42 C41 C42 . . 120.4(3) ?
    O41 C41 C42 . . 114.9(3) ?
    C43 C42 C47 . . 117.9(3) ?
    C43 C42 C41 . . 124.0(3) ?
    C47 C42 C41 . . 118.1(3) ?
    C44 C43 C42 . . 120.1(3) ?
    C44 C43 S . . 120.8(3) ?
    C42 C43 S . . 119.1(2) ?
    C43 C44 C45 . . 119.9(3) ?
    C43 C44 H44 . . 120.1 ?
    C45 C44 H44 . . 120.1 ?
    C46 C45 C44 . . 117.6(3) ?
    C46 C45 H45 . . 121.2 ?
    C44 C45 H45 . . 121.2 ?
    C47 C46 C45 . . 122.9(4) ?
    C47 C46 H46 . . 118.5 ?
    C45 C46 H46 . . 118.5 ?
    C46 C47 C42 . . 121.5(3) ?
    C46 C47 H47 . . 119.2 ?
    C42 C47 H47 . . 119.2 ?
    S C51 H511 . . 109.5 ?
    S C51 H512 . . 109.5 ?
    H511 C51 H512 . . 109.5 ?
    S C51 H513 . . 109.5 ?
    H511 C51 H513 . . 109.5 ?
    H512 C51 H513 . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O41 C41 C42 C43 . . . . 157.3(3) yes
    C31 Pd P1 C111 . . . . -38.17(15) yes
    Pd P1 C111 C112 . . . . 64.1(3) yes
    Pd P1 C121 C122 . . . . 56.3(3) yes
    Pd P1 C131 C132 . . . . -164.0(3) yes
    C31 Pd P2 C111 . . . . 37.10(16) yes
    Pd P2 C211 C212 . . . . 55.4(3) yes
    Pd P2 C221 C222 . . . . 32.6(3) yes
    Pd P2 C231 C232 . . . . 54.4(3) yes
