#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/10/2201057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201057
loop_
_publ_author_name
'Howie, R. Alan'
'Wardell, James L.'
_publ_section_title
;trans-Chloro(4-nitrobenzenethiolato-S)bis(triphenylphosphine-P)palladium(II)
 1,2-dichloroethane hemisolvate at 120K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m178
_journal_page_last               m180
_journal_paper_doi               10.1107/S1600536802006062
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Pd Cl (C6 H4 N1 O2 S1) (C18 H15 P1)2], 0.5C2 H4 Cl2'
_chemical_formula_moiety         'C42 H34 Cl N O2 P2 Pd S, 0.5C2 H4 Cl2'
_chemical_formula_sum            'C43 H36 Cl2 N O2 P2 Pd S'
_chemical_formula_weight         870.03
_chemical_name_systematic
;trans-Chloro(4-nitrobenzenethiolato-S)bis(triphenylphosphine-P)-palladium(II)
 1,2-dichloroethane hemi-solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1637(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3836(3)
_cell_length_b                   9.5471(2)
_cell_length_c                   21.7994(4)
_cell_measurement_reflns_used    26614
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3833.11(12)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf-Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38219
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.992
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0388P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                6369
_reflns_number_total             8764
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6164.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201057
_cod_database_fobs_code          2201057
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'
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
Pd1 0.237650(11) 0.04143(2) 0.146596(10) 0.01358(7) Uani d . 1 . . Pd
Cl1 0.18582(4) 0.19925(6) 0.06313(3) 0.01894(16) Uani d . 1 . . Cl
S1 0.28673(4) -0.11720(7) 0.22824(3) 0.01721(16) Uani d . 1 . . S
C1 0.33509(15) -0.0167(3) 0.29481(13) 0.0173(6) Uani d . 1 . . C
C2 0.34940(16) -0.0758(3) 0.35641(13) 0.0194(6) Uani d . 1 . . C
H2 0.3321 -0.1674 0.3605 0.023 Uiso calc R 1 . . H
C3 0.38786(16) -0.0040(3) 0.41081(14) 0.0220(7) Uani d . 1 . . C
H3 0.3969 -0.0447 0.4523 0.026 Uiso calc R 1 . . H
C4 0.41325(16) 0.1292(3) 0.40411(13) 0.0209(6) Uani d . 1 . . C
C5 0.40163(16) 0.1911(3) 0.34387(14) 0.0212(6) Uani d . 1 . . C
H5 0.4204 0.2815 0.3402 0.025 Uiso calc R 1 . . H
C6 0.36213(16) 0.1179(3) 0.28968(13) 0.0207(6) Uani d . 1 . . C
H6 0.3531 0.1592 0.2483 0.025 Uiso calc R 1 . . H
N1 0.45449(14) 0.2058(3) 0.46170(12) 0.0254(6) Uani d . 1 . . N
O1 0.48213(12) 0.3183(2) 0.45505(11) 0.0366(6) Uani d . 1 . . O
O2 0.46025(14) 0.1548(2) 0.51483(10) 0.0423(6) Uani d . 1 . . O
P1 0.32058(4) -0.05075(7) 0.09957(3) 0.01447(16) Uani d . 1 . . P
C7 0.41168(15) 0.0103(3) 0.14255(13) 0.0164(6) Uani d . 1 . . C
C8 0.45478(16) -0.0606(3) 0.19668(13) 0.0190(6) Uani d . 1 . . C
H8 0.4373 -0.1445 0.2100 0.023 Uiso calc R 1 . . H
C9 0.52300(16) -0.0107(3) 0.23147(14) 0.0244(7) Uani d . 1 . . C
H9 0.5519 -0.0602 0.2683 0.029 Uiso calc R 1 . . H
C10 0.54902(17) 0.1119(3) 0.21232(15) 0.0273(7) Uani d . 1 . . C
H10 0.5961 0.1454 0.2354 0.033 Uiso calc R 1 . . H
C11 0.50587(17) 0.1847(3) 0.15935(15) 0.0256(7) Uani d . 1 . . C
H11 0.5231 0.2698 0.1468 0.031 Uiso calc R 1 . . H
C12 0.43821(16) 0.1355(3) 0.12456(14) 0.0212(7) Uani d . 1 . . C
H12 0.4093 0.1864 0.0882 0.025 Uiso calc R 1 . . H
C13 0.30722(16) -0.0272(3) 0.01352(13) 0.0181(6) Uani d . 1 . . C
C14 0.23684(17) -0.0379(3) -0.02920(14) 0.0227(7) Uani d . 1 . . C
H14 0.1966 -0.0389 -0.0131 0.027 Uiso calc R 1 . . H
C15 0.22546(19) -0.0471(3) -0.09551(14) 0.0283(7) Uani d . 1 . . C
H15 0.1775 -0.0553 -0.1244 0.034 Uiso calc R 1 . . H
C16 0.28403(19) -0.0442(3) -0.11935(15) 0.0302(8) Uani d . 1 . . C
H16 0.2762 -0.0506 -0.1645 0.036 Uiso calc R 1 . . H
C17 0.35326(19) -0.0320(3) -0.07753(15) 0.0294(8) Uani d . 1 . . C
H17 0.3932 -0.0294 -0.0940 0.035 Uiso calc R 1 . . H
C18 0.36556(17) -0.0234(3) -0.01094(14) 0.0224(7) Uani d . 1 . . C
H18 0.4137 -0.0150 0.0176 0.027 Uiso calc R 1 . . H
C19 0.32472(16) -0.2419(3) 0.10240(13) 0.0169(6) Uani d . 1 . . C
C20 0.38690(16) -0.3132(3) 0.10078(13) 0.0205(6) Uani d . 1 . . C
H20 0.4293 -0.2623 0.1017 0.025 Uiso calc R 1 . . H
C21 0.38695(17) -0.4581(3) 0.09787(14) 0.0247(7) Uani d . 1 . . C
H21 0.4297 -0.5068 0.0979 0.030 Uiso calc R 1 . . H
C22 0.32401(18) -0.5324(3) 0.09493(14) 0.0245(7) Uani d . 1 . . C
H22 0.3236 -0.6318 0.0923 0.029 Uiso calc R 1 . . H
C23 0.26236(17) -0.4615(3) 0.09588(13) 0.0228(7) Uani d . 1 . . C
H23 0.2195 -0.5122 0.0938 0.027 Uiso calc R 1 . . H
C24 0.26264(16) -0.3166(3) 0.09988(13) 0.0194(6) Uani d . 1 . . C
H24 0.2201 -0.2683 0.1009 0.023 Uiso calc R 1 . . H
P2 0.15302(4) 0.11060(7) 0.19806(3) 0.01460(16) Uani d . 1 . . P
C25 0.06960(15) 0.0128(3) 0.16113(13) 0.0168(6) Uani d . 1 . . C
C26 0.05401(16) -0.0355(3) 0.09804(13) 0.0194(6) Uani d . 1 . . C
H26 0.0877 -0.0200 0.0751 0.023 Uiso calc R 1 . . H
C27 -0.01013(16) -0.1061(3) 0.06841(14) 0.0242(7) Uani d . 1 . . C
H27 -0.0209 -0.1365 0.0249 0.029 Uiso calc R 1 . . H
C28 -0.05866(16) -0.1323(3) 0.10209(14) 0.0251(7) Uani d . 1 . . C
H28 -0.1022 -0.1825 0.0820 0.030 Uiso calc R 1 . . H
C29 -0.04404(16) -0.0861(3) 0.16464(14) 0.0257(7) Uani d . 1 . . C
H29 -0.0773 -0.1048 0.1877 0.031 Uiso calc R 1 . . H
C30 0.01899(16) -0.0122(3) 0.19384(14) 0.0222(7) Uani d . 1 . . C
H30 0.0281 0.0219 0.2366 0.027 Uiso calc R 1 . . H
C31 0.17304(15) 0.0784(3) 0.28478(13) 0.0166(6) Uani d . 1 . . C
C32 0.16315(16) -0.0547(3) 0.30701(14) 0.0205(6) Uani d . 1 . . C
H32 0.1462 -0.1290 0.2771 0.025 Uiso calc R 1 . . H
C33 0.17800(17) -0.0790(3) 0.37273(14) 0.0257(7) Uani d . 1 . . C
H33 0.1697 -0.1692 0.3875 0.031 Uiso calc R 1 . . H
C34 0.20479(17) 0.0278(3) 0.41683(14) 0.0277(7) Uani d . 1 . . C
H34 0.2146 0.0108 0.4617 0.033 Uiso calc R 1 . . H
C35 0.21722(16) 0.1586(3) 0.39560(14) 0.0240(7) Uani d . 1 . . C
H35 0.2368 0.2312 0.4258 0.029 Uiso calc R 1 . . H
C36 0.20102(16) 0.1840(3) 0.32999(13) 0.0208(6) Uani d . 1 . . C
H36 0.2091 0.2746 0.3156 0.025 Uiso calc R 1 . . H
C37 0.12595(15) 0.2952(3) 0.18925(12) 0.0162(6) Uani d . 1 . . C
C38 0.18003(17) 0.3977(3) 0.20331(13) 0.0211(6) Uani d . 1 . . C
H38 0.2297 0.3711 0.2148 0.025 Uiso calc R 1 . . H
C39 0.16127(18) 0.5389(3) 0.20053(14) 0.0259(7) Uani d . 1 . . C
H39 0.1983 0.6082 0.2113 0.031 Uiso calc R 1 . . H
C40 0.08928(18) 0.5788(3) 0.18218(14) 0.0257(7) Uani d . 1 . . C
H40 0.0767 0.6752 0.1804 0.031 Uiso calc R 1 . . H
C41 0.03566(18) 0.4777(3) 0.16649(14) 0.0246(7) Uani d . 1 . . C
H41 -0.0139 0.5052 0.1530 0.030 Uiso calc R 1 . . H
C42 0.05337(16) 0.3363(3) 0.17019(13) 0.0213(7) Uani d . 1 . . C
H42 0.0160 0.2677 0.1597 0.026 Uiso calc R 1 . . H
Cl2 0.07860(5) 0.65278(9) -0.00782(4) 0.0421(2) Uani d . 1 . . Cl
C43 0.0336(3) 0.4767(5) 0.0013(2) 0.0822(18) Uani d . 1 . . C
H43A 0.0317 0.4116 -0.0345 0.099 Uiso calc R 1 . . H
H43B 0.0586 0.4308 0.0431 0.099 Uiso calc R 1 . . H
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 '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'
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
S1 Pd1 P1 . 85.20(2)
S1 Pd1 Cl1 . 178.83(3)
P1 Pd1 Cl1 . 95.11(2)
S1 Pd1 P2 . 89.86(2)
P1 Pd1 P2 . 173.99(2)
Cl1 Pd1 P2 . 89.76(2)
C1 S1 Pd1 . 105.41(9)
C2 C1 C6 . 118.5(2)
C2 C1 S1 . 117.9(2)
C6 C1 S1 . 123.5(2)
C3 C2 C1 . 121.2(3)
C3 C2 H2 . 119.4
C1 C2 H2 . 119.4
C2 C3 C4 . 118.8(3)
C2 C3 H3 . 120.6
C4 C3 H3 . 120.6
C3 C4 C5 . 122.0(3)
C3 C4 N1 . 119.1(2)
C5 C4 N1 . 118.9(3)
C6 C5 C4 . 118.4(3)
C6 C5 H5 . 120.8
C4 C5 H5 . 120.8
C5 C6 C1 . 121.1(3)
C5 C6 H6 . 119.5
C1 C6 H6 . 119.5
O1 N1 O2 . 122.9(3)
O1 N1 C4 . 118.6(2)
O2 N1 C4 . 118.5(2)
C7 P1 C13 . 107.09(13)
C7 P1 C19 . 106.12(13)
C13 P1 C19 . 98.53(12)
C7 P1 Pd1 . 110.15(9)
C13 P1 Pd1 . 120.58(10)
C19 P1 Pd1 . 113.03(9)
C8 C7 C12 . 118.4(3)
C8 C7 P1 . 120.7(2)
C12 C7 P1 . 120.7(2)
C9 C8 C7 . 120.9(3)
C9 C8 H8 . 119.5
C7 C8 H8 . 119.5
C8 C9 C10 . 119.9(3)
C8 C9 H9 . 120.0
C10 C9 H9 . 120.0
C11 C10 C9 . 119.5(3)
C11 C10 H10 . 120.2
C9 C10 H10 . 120.2
C12 C11 C10 . 120.8(3)
C12 C11 H11 . 119.6
C10 C11 H11 . 119.6
C11 C12 C7 . 120.4(3)
C11 C12 H12 . 119.8
C7 C12 H12 . 119.8
C18 C13 C14 . 119.2(3)
C18 C13 P1 . 121.6(2)
C14 C13 P1 . 118.2(2)
C13 C14 C15 . 120.1(3)
C13 C14 H14 . 119.9
C15 C14 H14 . 119.9
C16 C15 C14 . 120.2(3)
C16 C15 H15 . 119.9
C14 C15 H15 . 119.9
C17 C16 C15 . 119.8(3)
C17 C16 H16 . 120.1
C15 C16 H16 . 120.1
C16 C17 C18 . 120.6(3)
C16 C17 H17 . 119.7
C18 C17 H17 . 119.7
C13 C18 C17 . 120.0(3)
C13 C18 H18 . 120.0
C17 C18 H18 . 120.0
C24 C19 C20 . 119.6(3)
C24 C19 P1 . 119.0(2)
C20 C19 P1 . 121.1(2)
C21 C20 C19 . 120.1(3)
C21 C20 H20 . 119.9
C19 C20 H20 . 119.9
C20 C21 C22 . 119.8(3)
C20 C21 H21 . 120.1
C22 C21 H21 . 120.1
C23 C22 C21 . 119.9(3)
C23 C22 H22 . 120.0
C21 C22 H22 . 120.0
C22 C23 C24 . 120.3(3)
C22 C23 H23 . 119.9
C24 C23 H23 . 119.9
C19 C24 C23 . 120.2(3)
C19 C24 H24 . 119.9
C23 C24 H24 . 119.9
C25 P2 C37 . 105.10(13)
C25 P2 C31 . 104.07(13)
C37 P2 C31 . 103.35(12)
C25 P2 Pd1 . 107.46(9)
C37 P2 Pd1 . 116.08(9)
C31 P2 Pd1 . 119.34(9)
C26 C25 C30 . 118.4(3)
C26 C25 P2 . 119.7(2)
C30 C25 P2 . 121.9(2)
C27 C26 C25 . 120.6(3)
C27 C26 H26 . 119.7
C25 C26 H26 . 119.7
C26 C27 C28 . 120.0(3)
C26 C27 H27 . 120.0
C28 C27 H27 . 120.0
C29 C28 C27 . 120.2(3)
C29 C28 H28 . 119.9
C27 C28 H28 . 119.9
C28 C29 C30 . 120.0(3)
C28 C29 H29 . 120.0
C30 C29 H29 . 120.0
C29 C30 C25 . 120.7(3)
C29 C30 H30 . 119.6
C25 C30 H30 . 119.6
C32 C31 C36 . 118.6(3)
C32 C31 P2 . 120.2(2)
C36 C31 P2 . 121.2(2)
C33 C32 C31 . 120.2(3)
C33 C32 H32 . 119.9
C31 C32 H32 . 119.9
C34 C33 C32 . 120.3(3)
C34 C33 H33 . 119.8
C32 C33 H33 . 119.8
C35 C34 C33 . 120.0(3)
C35 C34 H34 . 120.0
C33 C34 H34 . 120.0
C34 C35 C36 . 119.8(3)
C34 C35 H35 . 120.1
C36 C35 H35 . 120.1
C35 C36 C31 . 121.0(3)
C35 C36 H36 . 119.5
C31 C36 H36 . 119.5
C42 C37 C38 . 119.1(3)
C42 C37 P2 . 122.1(2)
C38 C37 P2 . 118.7(2)
C39 C38 C37 . 120.1(3)
C39 C38 H38 . 120.0
C37 C38 H38 . 120.0
C40 C39 C38 . 120.4(3)
C40 C39 H39 . 119.8
C38 C39 H39 . 119.8
C39 C40 C41 . 119.6(3)
C39 C40 H40 . 120.2
C41 C40 H40 . 120.2
C40 C41 C42 . 120.8(3)
C40 C41 H41 . 119.6
C42 C41 H41 . 119.6
C41 C42 C37 . 120.0(3)
C41 C42 H42 . 120.0
C37 C42 H42 . 120.0
C43 C43 Cl2 3_565 99.7(5)
C43 C43 H43A 3_565 111.8
Cl2 C43 H43A . 111.8
C43 C43 H43B 3_565 111.8
Cl2 C43 H43B . 111.8
H43A C43 H43B . 109.6
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 S1 . 2.3045(7) ?
Pd1 P1 . 2.3317(7) ?
Pd1 Cl1 . 2.3346(7) ?
Pd1 P2 . 2.3522(7) ?
S1 C1 . 1.749(3) ?
C1 C2 . 1.403(4) ?
C1 C6 . 1.405(4) ?
C2 C3 . 1.372(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.388(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.393(4) ?
C4 N1 . 1.457(4) ?
C5 C6 . 1.381(4) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
N1 O1 . 1.228(3) ?
N1 O2 . 1.229(3) ?
P1 C7 . 1.818(3) ?
P1 C13 . 1.826(3) ?
P1 C19 . 1.827(3) ?
C7 C8 . 1.391(4) ?
C7 C12 . 1.404(4) ?
C8 C9 . 1.388(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.388(4) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.384(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.377(4) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C18 . 1.393(4) ?
C13 C14 . 1.395(4) ?
C14 C15 . 1.395(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.388(5) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.372(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.398(4) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C24 . 1.385(4) ?
C19 C20 . 1.394(4) ?
C20 C21 . 1.385(4) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.395(4) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.379(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.387(4) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
P2 C25 . 1.823(3) ?
P2 C37 . 1.832(3) ?
P2 C31 . 1.833(3) ?
C25 C26 . 1.392(4) ?
C25 C30 . 1.402(4) ?
C26 C27 . 1.384(4) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.385(4) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.376(4) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.382(4) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C32 . 1.395(4) ?
C31 C36 . 1.395(4) ?
C32 C33 . 1.390(4) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.386(4) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.380(4) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.387(4) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C37 C42 . 1.393(4) ?
C37 C38 . 1.397(4) ?
C38 C39 . 1.393(4) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.380(4) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.381(4) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.389(4) ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
Cl2 C43 . 1.932(6) ?
C43 C43 3_565 1.361(8) ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
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
P1 Pd1 S1 C1 110.06(10)
P2 Pd1 S1 C1 -73.36(10)
Pd1 S1 C1 C2 158.1(2)
Pd1 S1 C1 C6 -23.9(3)
C6 C1 C2 C3 1.0(4)
S1 C1 C2 C3 179.1(2)
C1 C2 C3 C4 -0.5(4)
C2 C3 C4 C5 -0.8(4)
C2 C3 C4 N1 -179.7(2)
C3 C4 C5 C6 1.5(4)
N1 C4 C5 C6 -179.6(3)
C4 C5 C6 C1 -0.9(4)
C2 C1 C6 C5 -0.3(4)
S1 C1 C6 C5 -178.3(2)
C3 C4 N1 O1 173.7(3)
C5 C4 N1 O1 -5.1(4)
C3 C4 N1 O2 -6.1(4)
C5 C4 N1 O2 175.0(3)
S1 Pd1 P1 C7 -73.92(10)
Cl1 Pd1 P1 C7 107.22(10)
S1 Pd1 P1 C13 160.60(10)
Cl1 Pd1 P1 C13 -18.27(10)
S1 Pd1 P1 C19 44.60(10)
Cl1 Pd1 P1 C19 -134.27(10)
C13 P1 C7 C8 -140.8(2)
C19 P1 C7 C8 -36.3(2)
Pd1 P1 C7 C8 86.4(2)
C13 P1 C7 C12 43.7(2)
C19 P1 C7 C12 148.1(2)
Pd1 P1 C7 C12 -89.2(2)
C12 C7 C8 C9 -1.2(4)
P1 C7 C8 C9 -176.9(2)
C7 C8 C9 C10 0.0(4)
C8 C9 C10 C11 1.4(4)
C9 C10 C11 C12 -1.5(4)
C10 C11 C12 C7 0.3(4)
C8 C7 C12 C11 1.1(4)
P1 C7 C12 C11 176.7(2)
C7 P1 C13 C18 24.7(3)
C19 P1 C13 C18 -85.2(2)
Pd1 P1 C13 C18 151.60(19)
C7 P1 C13 C14 -166.5(2)
C19 P1 C13 C14 83.6(2)
Pd1 P1 C13 C14 -39.6(2)
C18 C13 C14 C15 1.1(4)
P1 C13 C14 C15 -167.9(2)
C13 C14 C15 C16 -0.7(4)
C14 C15 C16 C17 -0.1(4)
C15 C16 C17 C18 0.4(4)
C14 C13 C18 C17 -0.8(4)
P1 C13 C18 C17 167.9(2)
C16 C17 C18 C13 0.0(4)
C7 P1 C19 C24 152.2(2)
C13 P1 C19 C24 -97.1(2)
Pd1 P1 C19 C24 31.4(2)
C7 P1 C19 C20 -34.0(3)
C13 P1 C19 C20 76.7(2)
Pd1 P1 C19 C20 -154.8(2)
C24 C19 C20 C21 -1.2(4)
P1 C19 C20 C21 -174.9(2)
C19 C20 C21 C22 1.6(4)
C20 C21 C22 C23 -0.9(4)
C21 C22 C23 C24 -0.1(4)
C20 C19 C24 C23 0.1(4)
P1 C19 C24 C23 174.0(2)
C22 C23 C24 C19 0.5(4)
S1 Pd1 P2 C25 -96.09(9)
Cl1 Pd1 P2 C25 82.80(9)
S1 Pd1 P2 C37 146.65(10)
Cl1 Pd1 P2 C37 -34.46(10)
S1 Pd1 P2 C31 21.89(11)
Cl1 Pd1 P2 C31 -159.22(11)
C37 P2 C25 C26 98.2(2)
C31 P2 C25 C26 -153.5(2)
Pd1 P2 C25 C26 -26.0(2)
C37 P2 C25 C30 -80.0(3)
C31 P2 C25 C30 28.3(3)
Pd1 P2 C25 C30 155.8(2)
C30 C25 C26 C27 0.3(4)
P2 C25 C26 C27 -177.9(2)
C25 C26 C27 C28 -1.7(4)
C26 C27 C28 C29 1.3(4)
C27 C28 C29 C30 0.5(5)
C28 C29 C30 C25 -1.9(5)
C26 C25 C30 C29 1.5(4)
P2 C25 C30 C29 179.7(2)
C25 P2 C31 C32 40.8(3)
C37 P2 C31 C32 150.4(2)
Pd1 P2 C31 C32 -78.9(2)
C25 P2 C31 C36 -141.8(2)
C37 P2 C31 C36 -32.2(3)
Pd1 P2 C31 C36 98.5(2)
C36 C31 C32 C33 2.8(4)
P2 C31 C32 C33 -179.7(2)
C31 C32 C33 C34 -1.9(4)
C32 C33 C34 C35 -0.3(5)
C33 C34 C35 C36 1.7(5)
C34 C35 C36 C31 -0.8(4)
C32 C31 C36 C35 -1.4(4)
P2 C31 C36 C35 -178.9(2)
C25 P2 C37 C42 11.8(2)
C31 P2 C37 C42 -97.1(2)
Pd1 P2 C37 C42 130.3(2)
C25 P2 C37 C38 -169.4(2)
C31 P2 C37 C38 81.7(2)
Pd1 P2 C37 C38 -50.9(2)
C42 C37 C38 C39 2.4(4)
P2 C37 C38 C39 -176.4(2)
C37 C38 C39 C40 -1.8(4)
C38 C39 C40 C41 0.0(4)
C39 C40 C41 C42 1.3(4)
C40 C41 C42 C37 -0.7(4)
C38 C37 C42 C41 -1.1(4)
P2 C37 C42 C41 177.6(2)
C7 P1 P2 C25 -168.28(13)
C7 P1 P2 C31 -52.43(14)
C7 P1 P2 C37 73.70(14)
C13 P1 P2 C25 63.65(14)
C13 P1 P2 C31 179.50(14)
C13 P1 P2 C37 -54.37(15)
C19 P1 P2 C25 -51.05(13)
C19 P1 P2 C31 64.80(14)
C19 P1 P2 C37 -169.07(14)
