##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
[2,2'-Bis(diphenylphosphanyl)-1,1'-binaphthyl-κ²P,P']
chlorido(4-methylphenylsulfonyl-κS)palladium(II) dichloromethane
trisolvate monohydrate
;
_chemical_name_common     weixrs01
_chemical_formula_moiety     'C51 H39 Cl O2 P2 Pd S, 3(C H2 Cl2), H2 O'
_chemical_formula_sum     'C54 H47 Cl7 O3 P2 Pd S'
_chemical_formula_iupac     '[Pd (C7 H7 O2 S) Cl (C44 H32 P2)], 3C H2 Cl2, H2 O'
_chemical_formula_weight     1192.47
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     12.7273(12)
_cell_length_b     13.7474(13)
_cell_length_c     16.533(3)
_cell_angle_alpha     101.808(2)
_cell_angle_beta     101.339(2)
_cell_angle_gamma     109.743(2)
_cell_volume     2551.8(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     9765
_cell_measurement_theta_min     2.32
_cell_measurement_theta_max     37.97
_cell_measurement_temperature     100.00(10)
_exptl_crystal_description     plate
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.34
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.552
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1212
_exptl_absorpt_coefficient_mu     0.878
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min     0.7544
_exptl_absorpt_correction_T_max     0.9492
_exptl_special_details     ?
_diffrn_ambient_temperature     100.00(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEXII CCD'
_diffrn_measurement_method     'area detector, ω scans at different φ'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     55527
_diffrn_reflns_av_R_equivalents     0.0506
_diffrn_reflns_av_sigmaI/netI     0.0705
_diffrn_reflns_theta_min     1.65
_diffrn_reflns_theta_max     34.97
_diffrn_reflns_theta_full     34.97
_diffrn_measured_fraction_theta_max     0.987
_diffrn_measured_fraction_theta_full     0.987
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -22
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     22145
_reflns_number_gt     15533
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0825
_refine_ls_R_factor_gt     0.0505
_refine_ls_wR_factor_gt     0.1138
_refine_ls_wR_factor_ref     0.1277
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_restrained_S_all     1.032
_refine_ls_number_reflns     22145
_refine_ls_number_parameters     629
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0590P)²+0.5385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     3.124
_refine_diff_density_min     -1.193
_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' 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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Pd Pd1 0.984460(14) 0.254567(14) 0.170687(11) 0.01342(4) Uani d . 1 2 . .
    Cl Cl1 1.16871(5) 0.24732(5) 0.22063(4) 0.01911(10) Uani d . 1 2 . .
    P P1 0.99218(5) 0.32202(5) 0.31194(4) 0.01322(10) Uani d . 1 2 . .
    P P2 0.78889(5) 0.19958(5) 0.12437(4) 0.01378(10) Uani d . 1 2 . .
    S S1 1.00768(5) 0.25072(5) 0.03371(4) 0.01730(10) Uani d . 1 2 . .
    O O1 1.04773(16) 0.16952(15) -0.00573(12) 0.0245(4) Uani d . 1 2 . .
    O O2 0.91331(16) 0.26402(16) -0.02318(12) 0.0240(4) Uani d . 1 2 . .
    C C1 1.13412(19) 0.43331(18) 0.36018(15) 0.0159(4) Uani d . 1 2 . .
    C C2 1.1737(2) 0.50283(19) 0.31162(15) 0.0191(4) Uani d . 1 2 . .
    H H2 1.1249 0.4933 0.2567 0.023 Uiso calc R 1 2 . .
    C C3 1.2834(2) 0.5854(2) 0.34332(16) 0.0215(5) Uani d . 1 2 . .
    H H3 1.3091 0.6333 0.3106 0.026 Uiso calc R 1 2 . .
    C C4 1.3563(2) 0.5986(2) 0.42264(17) 0.0227(5) Uani d . 1 2 . .
    H H4 1.4319 0.6549 0.4439 0.027 Uiso calc R 1 2 . .
    C C5 1.3187(2) 0.5296(2) 0.47086(16) 0.0223(5) Uani d . 1 2 . .
    H H5 1.3688 0.5388 0.5252 0.027 Uiso calc R 1 2 . .
    C C6 1.2077(2) 0.4468(2) 0.44019(15) 0.0186(4) Uani d . 1 2 . .
    H H6 1.1822 0.3997 0.4735 0.022 Uiso calc R 1 2 . .
    C C7 0.97608(19) 0.23210(18) 0.37843(15) 0.0166(4) Uani d . 1 2 . .
    C C8 0.9668(2) 0.1269(2) 0.34504(17) 0.0213(5) Uani d . 1 2 . .
    H H8 0.9759 0.1046 0.2895 0.026 Uiso calc R 1 2 . .
    C C9 0.9441(2) 0.0551(2) 0.39340(19) 0.0275(5) Uani d . 1 2 . .
    H H9 0.9370 -0.0169 0.3705 0.033 Uiso calc R 1 2 . .
    C C10 0.9318(2) 0.0872(2) 0.47488(19) 0.0293(6) Uani d . 1 2 . .
    H H10 0.9151 0.0371 0.5073 0.035 Uiso calc R 1 2 . .
    C C11 0.9440(2) 0.1926(2) 0.50894(17) 0.0244(5) Uani d . 1 2 . .
    H H11 0.9377 0.2153 0.5654 0.029 Uiso calc R 1 2 . .
    C C12 0.9653(2) 0.2652(2) 0.46091(15) 0.0194(4) Uani d . 1 2 . .
    H H12 0.9726 0.3371 0.4841 0.023 Uiso calc R 1 2 . .
    C C13 0.72688(18) 0.19554(17) 0.27927(14) 0.0140(4) Uani d . 1 2 . .
    C C14 0.72625(18) 0.13534(17) 0.20028(14) 0.0141(4) Uani d . 1 2 . .
    C C15 0.6869(2) 0.02110(18) 0.18069(15) 0.0174(4) Uani d . 1 2 . .
    H H15 0.6851 -0.0200 0.1263 0.021 Uiso calc R 1 2 . .
    C C16 0.6515(2) -0.03050(19) 0.23889(16) 0.0194(4) Uani d . 1 2 . .
    H H16 0.6262 -0.1069 0.2246 0.023 Uiso calc R 1 2 . .
    C C17 0.6193(2) -0.0251(2) 0.38152(17) 0.0224(5) Uani d . 1 2 . .
    H H17 0.5958 -0.1013 0.3681 0.027 Uiso calc R 1 2 . .
    C C18 0.6212(2) 0.0321(2) 0.46000(18) 0.0251(5) Uani d . 1 2 . .
    H H18 0.6011 -0.0037 0.5016 0.030 Uiso calc R 1 2 . .
    C C19 0.6531(2) 0.1446(2) 0.47905(17) 0.0231(5) Uani d . 1 2 . .
    H H19 0.6517 0.1840 0.5330 0.028 Uiso calc R 1 2 . .
    C C20 0.6860(2) 0.1982(2) 0.42126(15) 0.0190(4) Uani d . 1 2 . .
    H H20 0.7082 0.2742 0.4359 0.023 Uiso calc R 1 2 . .
    C C21 0.68735(19) 0.14164(18) 0.33960(15) 0.0162(4) Uani d . 1 2 . .
    C C22 0.65194(19) 0.02749(19) 0.31962(16) 0.0178(4) Uani d . 1 2 . .
    C C23 0.76806(19) 0.31632(17) 0.30225(14) 0.0138(4) Uani d . 1 2 . .
    C C24 0.88568(19) 0.38189(18) 0.32198(14) 0.0145(4) Uani d . 1 2 . .
    C C25 0.9210(2) 0.49524(18) 0.34099(14) 0.0164(4) Uani d . 1 2 . .
    H H25 1.0015 0.5399 0.3555 0.020 Uiso calc R 1 2 . .
    C C26 0.8414(2) 0.54170(18) 0.33889(15) 0.0176(4) Uani d . 1 2 . .
    H H26 0.8671 0.6179 0.3502 0.021 Uiso calc R 1 2 . .
    C C27 0.6375(2) 0.5244(2) 0.31807(16) 0.0212(5) Uani d . 1 2 . .
    H H27 0.6618 0.6004 0.3284 0.025 Uiso calc R 1 2 . .
    C C28 0.5224(2) 0.4617(2) 0.30143(16) 0.0229(5) Uani d . 1 2 . .
    H H28 0.4671 0.4941 0.3006 0.027 Uiso calc R 1 2 . .
    C C29 0.4852(2) 0.3491(2) 0.28554(16) 0.0231(5) Uani d . 1 2 . .
    H H29 0.4048 0.3058 0.2743 0.028 Uiso calc R 1 2 . .
    C C30 0.5637(2) 0.30137(19) 0.28612(15) 0.0185(4) Uani d . 1 2 . .
    H H30 0.5372 0.2252 0.2749 0.022 Uiso calc R 1 2 . .
    C C31 0.68385(19) 0.36371(18) 0.30311(14) 0.0156(4) Uani d . 1 2 . .
    C C32 0.7215(2) 0.47790(18) 0.32015(14) 0.0164(4) Uani d . 1 2 . .
    C C33 0.7248(2) 0.29563(19) 0.10867(14) 0.0168(4) Uani d . 1 2 . .
    C C34 0.7952(2) 0.39884(19) 0.11076(16) 0.0205(4) Uani d . 1 2 . .
    H H34 0.8765 0.4183 0.1195 0.025 Uiso calc R 1 2 . .
    C C35 0.7469(3) 0.4740(2) 0.10004(18) 0.0266(5) Uani d . 1 2 . .
    H H35 0.7950 0.5446 0.1013 0.032 Uiso calc R 1 2 . .
    C C36 0.6281(3) 0.4454(2) 0.08756(17) 0.0276(6) Uani d . 1 2 . .
    H H36 0.5950 0.4966 0.0802 0.033 Uiso calc R 1 2 . .
    C C37 0.5577(2) 0.3427(2) 0.08568(16) 0.0257(5) Uani d . 1 2 . .
    H H37 0.4765 0.3239 0.0775 0.031 Uiso calc R 1 2 . .
    C C38 0.6052(2) 0.2670(2) 0.09569(15) 0.0194(4) Uani d . 1 2 . .
    H H38 0.5566 0.1963 0.0937 0.023 Uiso calc R 1 2 . .
    C C39 0.73753(19) 0.09204(18) 0.02366(14) 0.0163(4) Uani d . 1 2 . .
    C C40 0.7939(2) 0.02060(19) 0.01685(16) 0.0183(4) Uani d . 1 2 . .
    H H40 0.8523 0.0262 0.0653 0.022 Uiso calc R 1 2 . .
    C C41 0.7651(2) -0.0581(2) -0.06017(16) 0.0218(5) Uani d . 1 2 . .
    H H41 0.8032 -0.1067 -0.0645 0.026 Uiso calc R 1 2 . .
    C C42 0.6804(2) -0.0658(2) -0.13095(17) 0.0241(5) Uani d . 1 2 . .
    H H42 0.6621 -0.1186 -0.1843 0.029 Uiso calc R 1 2 . .
    C C43 0.6224(2) 0.0030(2) -0.12437(16) 0.0244(5) Uani d . 1 2 . .
    H H43 0.5632 -0.0040 -0.1729 0.029 Uiso calc R 1 2 . .
    C C44 0.6503(2) 0.0826(2) -0.04698(15) 0.0206(4) Uani d . 1 2 . .
    H H44 0.6103 0.1298 -0.0425 0.025 Uiso calc R 1 2 . .
    C C45 1.1288(2) 0.37812(19) 0.06411(15) 0.0185(4) Uani d . 1 2 . .
    C C46 1.2422(2) 0.3836(2) 0.08485(16) 0.0211(4) Uani d . 1 2 . .
    H H46 1.2566 0.3195 0.0795 0.025 Uiso calc R 1 2 . .
    C C47 1.3344(2) 0.4843(2) 0.11351(17) 0.0232(5) Uani d . 1 2 . .
    H H47 1.4123 0.4886 0.1275 0.028 Uiso calc R 1 2 . .
    C C48 1.3142(2) 0.5790(2) 0.12202(17) 0.0250(5) Uani d . 1 2 . .
    C C49 1.1998(2) 0.5712(2) 0.10011(17) 0.0242(5) Uani d . 1 2 . .
    H H49 1.1848 0.6350 0.1047 0.029 Uiso calc R 1 2 . .
    C C50 1.1084(2) 0.4721(2) 0.07185(17) 0.0222(5) Uani d . 1 2 . .
    H H50 1.0306 0.4678 0.0575 0.027 Uiso calc R 1 2 . .
    C C51 1.4146(3) 0.6861(3) 0.1523(2) 0.0404(7) Uani d . 1 2 . .
    H H51A 1.4793 0.6830 0.1937 0.061 Uiso calc R 1 2 . .
    H H51B 1.3908 0.7418 0.1803 0.061 Uiso calc R 1 2 . .
    H H51C 1.4398 0.7037 0.1029 0.061 Uiso calc R 1 2 . .
    C C52 0.8141(3) 0.7969(3) 0.1659(2) 0.0362(7) Uani d . 1 2 . .
    H H52A 0.8546 0.8762 0.1796 0.043 Uiso calc R 1 2 . .
    H H52B 0.8644 0.7630 0.1441 0.043 Uiso calc R 1 2 . .
    Cl Cl2 0.68188(7) 0.75253(7) 0.08601(5) 0.03948(18) Uani d . 1 2 . .
    Cl Cl3 0.79193(9) 0.76377(7) 0.26067(6) 0.0452(2) Uani d . 1 2 . .
    C C53 0.8372(3) 0.1678(3) 0.7730(2) 0.0386(7) Uani d . 1 2 . .
    H H53A 0.8389 0.1822 0.8345 0.046 Uiso calc R 1 2 . .
    H H53B 0.8603 0.1062 0.7576 0.046 Uiso calc R 1 2 . .
    Cl Cl4 0.93786(8) 0.28336(8) 0.75821(6) 0.0475(2) Uani d . 1 2 . .
    Cl Cl5 0.69207(9) 0.13308(8) 0.70774(6) 0.0466(2) Uani d . 1 2 . .
    Cl Cl6 0.73926(9) 0.78959(7) 0.48139(5) 0.0452(2) Uani d PD 0.553(2) 2 A 1
    C C54 0.7043(6) 0.7713(6) 0.5778(4) 0.0381(12) Uani d PD 0.553(2) 2 A 1
    H H54A 0.7724 0.7711 0.6187 0.046 Uiso calc PR 0.553(2) 2 A 1
    H H54B 0.6388 0.7006 0.5643 0.046 Uiso calc PR 0.553(2) 2 A 1
    Cl Cl7 0.66451(19) 0.87697(16) 0.62695(12) 0.0393(3) Uani d PD 0.553(2) 2 A
                                                                               1
    Cl Cl6' 0.73926(9) 0.78959(7) 0.48139(5) 0.0452(2) Uani d PD 0.447(2) 2 A 5
    C C54' 0.7452(7) 0.8276(8) 0.5904(5) 0.0381(12) Uani d PD 0.447(2) 2 A 5
    H H54C 0.7591 0.7738 0.6178 0.046 Uiso calc PR 0.447(2) 2 A 5
    H H54D 0.8103 0.8986 0.6206 0.046 Uiso calc PR 0.447(2) 2 A 5
    Cl Cl7' 0.6138(2) 0.8357(2) 0.59866(16) 0.0393(3) Uani d PD 0.447(2) 2 A 5
    O O3 0.9752(2) 0.01143(18) 0.83235(15) 0.0305(4) Uani d . 1 2 . .
    H H3A 0.928(3) -0.047(3) 0.826(2) 0.031(9) Uiso d . 1 2 . .
    H H3B 1.011(3) 0.057(3) 0.877(3) 0.043(11) Uiso d . 1 2 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
    Pd1 P2 . 2.2574(6) y
    Pd1 P1 . 2.2990(7) y
    Pd1 S1 . 2.3331(7) y
    Pd1 Cl1 . 2.3710(6) y
    P1 C7 . 1.803(2) ?
    P1 C1 . 1.819(2) ?
    P1 C24 . 1.824(2) ?
    P2 C33 . 1.806(2) ?
    P2 C39 . 1.816(2) ?
    P2 C14 . 1.834(2) ?
    S1 O2 . 1.4609(18) ?
    S1 O1 . 1.4663(18) ?
    S1 C45 . 1.791(2) ?
    C1 C6 . 1.399(3) ?
    C1 C2 . 1.400(3) ?
    C2 C3 . 1.382(3) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.386(3) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.384(4) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.394(3) ?
    C5 H5 . 0.9500 ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.393(3) ?
    C7 C12 . 1.395(3) ?
    C8 C9 . 1.385(4) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.386(4) ?
    C9 H9 . 0.9500 ?
    C10 C11 . 1.385(4) ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.388(3) ?
    C11 H11 . 0.9500 ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.392(3) ?
    C13 C21 . 1.431(3) ?
    C13 C23 . 1.500(3) ?
    C14 C15 . 1.421(3) ?
    C15 C16 . 1.365(3) ?
    C15 H15 . 0.9500 ?
    C16 C22 . 1.406(3) ?
    C16 H16 . 0.9500 ?
    C17 C18 . 1.364(4) ?
    C17 C22 . 1.418(3) ?
    C17 H17 . 0.9500 ?
    C18 C19 . 1.408(4) ?
    C18 H18 . 0.9500 ?
    C19 C20 . 1.367(3) ?
    C19 H19 . 0.9500 ?
    C20 C21 . 1.419(3) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.423(3) ?
    C23 C24 . 1.391(3) ?
    C23 C31 . 1.431(3) ?
    C24 C25 . 1.414(3) ?
    C25 C26 . 1.367(3) ?
    C25 H25 . 0.9500 ?
    C26 C32 . 1.412(3) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.363(4) ?
    C27 C32 . 1.418(3) ?
    C27 H27 . 0.9500 ?
    C28 C29 . 1.406(4) ?
    C28 H28 . 0.9500 ?
    C29 C30 . 1.369(3) ?
    C29 H29 . 0.9500 ?
    C30 C31 . 1.414(3) ?
    C30 H30 . 0.9500 ?
    C31 C32 . 1.425(3) ?
    C33 C34 . 1.388(3) ?
    C33 C38 . 1.395(3) ?
    C34 C35 . 1.393(3) ?
    C34 H34 . 0.9500 ?
    C35 C36 . 1.387(4) ?
    C35 H35 . 0.9500 ?
    C36 C37 . 1.383(4) ?
    C36 H36 . 0.9500 ?
    C37 C38 . 1.391(3) ?
    C37 H37 . 0.9500 ?
    C38 H38 . 0.9500 ?
    C39 C44 . 1.394(3) ?
    C39 C40 . 1.399(3) ?
    C40 C41 . 1.382(3) ?
    C40 H40 . 0.9500 ?
    C41 C42 . 1.384(4) ?
    C41 H41 . 0.9500 ?
    C42 C43 . 1.383(4) ?
    C42 H42 . 0.9500 ?
    C43 C44 . 1.395(3) ?
    C43 H43 . 0.9500 ?
    C44 H44 . 0.9500 ?
    C45 C50 . 1.387(3) ?
    C45 C46 . 1.389(3) ?
    C46 C47 . 1.390(4) ?
    C46 H46 . 0.9500 ?
    C47 C48 . 1.395(4) ?
    C47 H47 . 0.9500 ?
    C48 C49 . 1.392(4) ?
    C48 C51 . 1.491(4) ?
    C49 C50 . 1.372(4) ?
    C49 H49 . 0.9500 ?
    C50 H50 . 0.9500 ?
    C51 H51A . 0.9800 ?
    C51 H51B . 0.9800 ?
    C51 H51C . 0.9800 ?
    C52 Cl2 . 1.747(3) ?
    C52 Cl3 . 1.766(3) ?
    C52 H52A . 0.9900 ?
    C52 H52B . 0.9900 ?
    C53 Cl4 . 1.769(4) ?
    C53 Cl5 . 1.792(3) ?
    C53 H53A . 0.9900 ?
    C53 H53B . 0.9900 ?
    Cl6 C54 . 1.782(6) ?
    C54 Cl7 . 1.788(6) ?
    C54 H54A . 0.9900 ?
    C54 H54B . 0.9900 ?
    C54' Cl7' . 1.741(8) ?
    C54' H54C . 0.9900 ?
    C54' H54D . 0.9900 ?
    O3 H3A . 0.78(4) ?
    O3 H3B . 0.80(4) ?
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
    P2 Pd1 P1 . . 92.92(2) ?
    P2 Pd1 S1 . . 93.84(2) ?
    P1 Pd1 S1 . . 159.89(2) ?
    P2 Pd1 Cl1 . . 159.39(2) ?
    P1 Pd1 Cl1 . . 88.60(2) ?
    S1 Pd1 Cl1 . . 91.67(2) ?
    C7 P1 C1 . . 108.21(10) ?
    C7 P1 C24 . . 106.06(10) ?
    C1 P1 C24 . . 105.61(10) ?
    C7 P1 Pd1 . . 118.23(8) ?
    C1 P1 Pd1 . . 105.45(8) ?
    C24 P1 Pd1 . . 112.55(7) ?
    C33 P2 C39 . . 108.31(10) ?
    C33 P2 C14 . . 106.74(10) ?
    C39 P2 C14 . . 105.27(10) ?
    C33 P2 Pd1 . . 120.21(8) ?
    C39 P2 Pd1 . . 107.15(7) ?
    C14 P2 Pd1 . . 108.24(7) ?
    O2 S1 O1 . . 115.97(11) ?
    O2 S1 C45 . . 104.74(11) ?
    O1 S1 C45 . . 105.94(11) ?
    O2 S1 Pd1 . . 112.78(8) ?
    O1 S1 Pd1 . . 116.91(8) ?
    C45 S1 Pd1 . . 97.59(8) ?
    C6 C1 C2 . . 119.3(2) ?
    C6 C1 P1 . . 122.67(18) ?
    C2 C1 P1 . . 117.86(17) ?
    C3 C2 C1 . . 120.3(2) ?
    C3 C2 H2 . . 119.9 ?
    C1 C2 H2 . . 119.9 ?
    C2 C3 C4 . . 120.3(2) ?
    C2 C3 H3 . . 119.9 ?
    C4 C3 H3 . . 119.9 ?
    C5 C4 C3 . . 120.0(2) ?
    C5 C4 H4 . . 120.0 ?
    C3 C4 H4 . . 120.0 ?
    C4 C5 C6 . . 120.3(2) ?
    C4 C5 H5 . . 119.8 ?
    C6 C5 H5 . . 119.8 ?
    C5 C6 C1 . . 119.8(2) ?
    C5 C6 H6 . . 120.1 ?
    C1 C6 H6 . . 120.1 ?
    C8 C7 C12 . . 120.0(2) ?
    C8 C7 P1 . . 119.69(18) ?
    C12 C7 P1 . . 120.21(17) ?
    C9 C8 C7 . . 119.6(2) ?
    C9 C8 H8 . . 120.2 ?
    C7 C8 H8 . . 120.2 ?
    C8 C9 C10 . . 120.6(2) ?
    C8 C9 H9 . . 119.7 ?
    C10 C9 H9 . . 119.7 ?
    C11 C10 C9 . . 119.8(2) ?
    C11 C10 H10 . . 120.1 ?
    C9 C10 H10 . . 120.1 ?
    C10 C11 C12 . . 120.3(2) ?
    C10 C11 H11 . . 119.9 ?
    C12 C11 H11 . . 119.9 ?
    C11 C12 C7 . . 119.7(2) ?
    C11 C12 H12 . . 120.1 ?
    C7 C12 H12 . . 120.1 ?
    C14 C13 C21 . . 119.65(19) ?
    C14 C13 C23 . . 121.15(19) ?
    C21 C13 C23 . . 119.20(19) ?
    C13 C14 C15 . . 119.6(2) ?
    C13 C14 P2 . . 122.00(16) ?
    C15 C14 P2 . . 118.05(16) ?
    C16 C15 C14 . . 120.9(2) ?
    C16 C15 H15 . . 119.5 ?
    C14 C15 H15 . . 119.5 ?
    C15 C16 C22 . . 121.1(2) ?
    C15 C16 H16 . . 119.4 ?
    C22 C16 H16 . . 119.4 ?
    C18 C17 C22 . . 120.9(2) ?
    C18 C17 H17 . . 119.6 ?
    C22 C17 H17 . . 119.6 ?
    C17 C18 C19 . . 119.6(2) ?
    C17 C18 H18 . . 120.2 ?
    C19 C18 H18 . . 120.2 ?
    C20 C19 C18 . . 121.0(2) ?
    C20 C19 H19 . . 119.5 ?
    C18 C19 H19 . . 119.5 ?
    C19 C20 C21 . . 120.9(2) ?
    C19 C20 H20 . . 119.5 ?
    C21 C20 H20 . . 119.5 ?
    C20 C21 C22 . . 117.9(2) ?
    C20 C21 C13 . . 122.5(2) ?
    C22 C21 C13 . . 119.6(2) ?
    C16 C22 C17 . . 121.4(2) ?
    C16 C22 C21 . . 119.0(2) ?
    C17 C22 C21 . . 119.6(2) ?
    C24 C23 C31 . . 120.03(19) ?
    C24 C23 C13 . . 121.13(18) ?
    C31 C23 C13 . . 118.83(19) ?
    C23 C24 C25 . . 119.63(19) ?
    C23 C24 P1 . . 120.38(16) ?
    C25 C24 P1 . . 119.65(16) ?
    C26 C25 C24 . . 121.2(2) ?
    C26 C25 H25 . . 119.4 ?
    C24 C25 H25 . . 119.4 ?
    C25 C26 C32 . . 120.8(2) ?
    C25 C26 H26 . . 119.6 ?
    C32 C26 H26 . . 119.6 ?
    C28 C27 C32 . . 120.9(2) ?
    C28 C27 H27 . . 119.5 ?
    C32 C27 H27 . . 119.5 ?
    C27 C28 C29 . . 120.1(2) ?
    C27 C28 H28 . . 120.0 ?
    C29 C28 H28 . . 120.0 ?
    C30 C29 C28 . . 120.6(2) ?
    C30 C29 H29 . . 119.7 ?
    C28 C29 H29 . . 119.7 ?
    C29 C30 C31 . . 121.0(2) ?
    C29 C30 H30 . . 119.5 ?
    C31 C30 H30 . . 119.5 ?
    C30 C31 C32 . . 118.37(19) ?
    C30 C31 C23 . . 122.5(2) ?
    C32 C31 C23 . . 119.1(2) ?
    C26 C32 C27 . . 121.8(2) ?
    C26 C32 C31 . . 119.15(19) ?
    C27 C32 C31 . . 119.1(2) ?
    C34 C33 C38 . . 120.0(2) ?
    C34 C33 P2 . . 119.65(18) ?
    C38 C33 P2 . . 120.36(18) ?
    C33 C34 C35 . . 120.1(2) ?
    C33 C34 H34 . . 120.0 ?
    C35 C34 H34 . . 120.0 ?
    C36 C35 C34 . . 119.7(3) ?
    C36 C35 H35 . . 120.1 ?
    C34 C35 H35 . . 120.1 ?
    C37 C36 C35 . . 120.4(2) ?
    C37 C36 H36 . . 119.8 ?
    C35 C36 H36 . . 119.8 ?
    C36 C37 C38 . . 120.2(2) ?
    C36 C37 H37 . . 119.9 ?
    C38 C37 H37 . . 119.9 ?
    C37 C38 C33 . . 119.6(2) ?
    C37 C38 H38 . . 120.2 ?
    C33 C38 H38 . . 120.2 ?
    C44 C39 C40 . . 119.9(2) ?
    C44 C39 P2 . . 122.74(17) ?
    C40 C39 P2 . . 117.27(16) ?
    C41 C40 C39 . . 120.2(2) ?
    C41 C40 H40 . . 119.9 ?
    C39 C40 H40 . . 119.9 ?
    C40 C41 C42 . . 119.8(2) ?
    C40 C41 H41 . . 120.1 ?
    C42 C41 H41 . . 120.1 ?
    C43 C42 C41 . . 120.4(2) ?
    C43 C42 H42 . . 119.8 ?
    C41 C42 H42 . . 119.8 ?
    C42 C43 C44 . . 120.5(2) ?
    C42 C43 H43 . . 119.8 ?
    C44 C43 H43 . . 119.8 ?
    C39 C44 C43 . . 119.2(2) ?
    C39 C44 H44 . . 120.4 ?
    C43 C44 H44 . . 120.4 ?
    C50 C45 C46 . . 120.1(2) ?
    C50 C45 S1 . . 119.32(18) ?
    C46 C45 S1 . . 120.44(18) ?
    C45 C46 C47 . . 119.1(2) ?
    C45 C46 H46 . . 120.4 ?
    C47 C46 H46 . . 120.4 ?
    C46 C47 C48 . . 120.9(2) ?
    C46 C47 H47 . . 119.5 ?
    C48 C47 H47 . . 119.5 ?
    C49 C48 C47 . . 118.8(2) ?
    C49 C48 C51 . . 121.2(3) ?
    C47 C48 C51 . . 120.0(3) ?
    C50 C49 C48 . . 120.5(2) ?
    C50 C49 H49 . . 119.7 ?
    C48 C49 H49 . . 119.7 ?
    C49 C50 C45 . . 120.5(2) ?
    C49 C50 H50 . . 119.8 ?
    C45 C50 H50 . . 119.8 ?
    C48 C51 H51A . . 109.5 ?
    C48 C51 H51B . . 109.5 ?
    H51A C51 H51B . . 109.5 ?
    C48 C51 H51C . . 109.5 ?
    H51A C51 H51C . . 109.5 ?
    H51B C51 H51C . . 109.5 ?
    Cl2 C52 Cl3 . . 111.26(17) ?
    Cl2 C52 H52A . . 109.4 ?
    Cl3 C52 H52A . . 109.4 ?
    Cl2 C52 H52B . . 109.4 ?
    Cl3 C52 H52B . . 109.4 ?
    H52A C52 H52B . . 108.0 ?
    Cl4 C53 Cl5 . . 111.35(17) ?
    Cl4 C53 H53A . . 109.4 ?
    Cl5 C53 H53A . . 109.4 ?
    Cl4 C53 H53B . . 109.4 ?
    Cl5 C53 H53B . . 109.4 ?
    H53A C53 H53B . . 108.0 ?
    Cl6 C54 Cl7 . . 110.8(4) ?
    Cl6 C54 H54A . . 109.5 ?
    Cl7 C54 H54A . . 109.5 ?
    Cl6 C54 H54B . . 109.5 ?
    Cl7 C54 H54B . . 109.5 ?
    H54A C54 H54B . . 108.1 ?
    Cl7' C54' H54C . . 109.8 ?
    Cl7' C54' H54D . . 109.8 ?
    H54C C54' H54D . . 108.3 ?
    H3A O3 H3B . . 124(4) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O3 H3A Cl1 2_756 0.78(4) 2.49(4) 3.236(2) 159(3)
    O3 H3B O1 1_556 0.80(4) 2.07(4) 2.834(3) 162(4)
data_global
_journal_date_recd_electronic     2011-11-14
_journal_date_accepted     2011-11-21
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue     12
_journal_page_first     m1830
_journal_page_last     m1830
_journal_paper_category     QM
_journal_coeditor_code     BR2184
_publ_contact_author_name     'Daniel J. Weix'
_publ_contact_author_address
;
Department of Chemistry
University of Rochester
Rochester, NY 14627
USA
;
_publ_contact_author_email     weix@chem.rochester.edu
_publ_contact_author_fax     1-585-276-0205
_publ_contact_author_phone     1-585-275-8383
_publ_section_title
;\
[2,2'-Bis(diphenylphosphanyl)-1,1'-binaphthyl-κ²P,P']\
chlorido(4-methylphenylsulfonyl-κS)palladium(II) dichloromethane
trisolvate monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Shrestha, Ruja'
;
Department of Chemistry
University of Rochester
Rochester, NY 14627
USA
;
    'Brennessel, William W.'
;
Department of Chemistry
University of Rochester
Rochester, NY 14627
USA
;
    'Weix, Daniel J.'
;
Department of Chemistry
University of Rochester
Rochester, NY 14627
USA
;
