#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:08:35 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179013 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/11/4121138.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4121138
loop_
_publ_author_name
'Qi-Qiang Wang'
'Rowshan Ara Begum'
'Victor W. Day'
'Kristin Bowman-James'
_publ_section_title
;
 Chemical Mustard Containment Using Simple Palladium Pincer Complexes: The
 Influence of Molecular Walls
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17193
_journal_page_last               17199
_journal_paper_doi               10.1021/ja408770u
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C43 H39 Cl2 N3 O2 Pd S2'
_chemical_formula_weight         871.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                112.4620(10)
_cell_angle_beta                 101.8900(10)
_cell_angle_gamma                94.9510(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6793(2)
_cell_length_b                   12.3704(2)
_cell_length_c                   15.7401(3)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.11
_cell_measurement_theta_min      3.15
_cell_volume                     1848.82(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20176
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         69.36
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    6.776
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         6332
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0689P)²+4.1964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                6204
_reflns_number_total             6332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja408770u_si_002_6.cif
_cod_data_source_block           q71c_Pd(Lf)(CEES)
_cod_database_code               4121138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.30023(3) 0.36147(2) 0.211749(17) 0.02864(12) Uani 1 1 d . . .
O1 O 0.2201(4) 0.6426(2) 0.1461(2) 0.0498(8) Uani 1 1 d . A .
O2 O 0.1743(3) 0.0259(2) -0.00185(19) 0.0382(6) Uani 1 1 d . A .
N1 N 0.2114(3) 0.3364(3) 0.0822(2) 0.0303(7) Uani 1 1 d . A .
N2 N 0.3032(3) 0.5348(3) 0.2287(2) 0.0298(7) Uani 1 1 d . A .
N3 N 0.2614(3) 0.1783(3) 0.1473(2) 0.0298(7) Uani 1 1 d . A .
C1 C 0.2395(4) 0.5487(3) 0.1506(3) 0.0355(9) Uani 1 1 d . . .
C2 C 0.1897(4) 0.4316(3) 0.0651(3) 0.0358(9) Uani 1 1 d . A .
C3 C 0.1227(5) 0.4165(4) -0.0247(3) 0.0426(10) Uani 1 1 d . . .
H3 H 0.109(4) 0.476(5) -0.037(3) 0.036(12) Uiso 1 1 d . . .
C4 C 0.0762(5) 0.3022(4) -0.0941(3) 0.0452(11) Uani 1 1 d . A .
H4 H 0.031(4) 0.288(4) -0.152(4) 0.037(12) Uiso 1 1 d . . .
C5 C 0.1000(5) 0.2051(4) -0.0739(3) 0.0389(9) Uani 1 1 d . . .
H5 H 0.074(5) 0.133(5) -0.116(4) 0.041(13) Uiso 1 1 d . . .
C6 C 0.1697(4) 0.2253(3) 0.0169(3) 0.0316(8) Uani 1 1 d . A .
C7 C 0.2021(4) 0.1316(3) 0.0526(3) 0.0308(8) Uani 1 1 d . . .
C8 C 0.3514(4) 0.6392(3) 0.3145(3) 0.0314(8) Uani 1 1 d . . .
C9 C 0.2654(4) 0.6884(3) 0.3703(3) 0.0344(9) Uani 1 1 d . A .
C10 C 0.1317(5) 0.6375(4) 0.3434(3) 0.0416(10) Uani 1 1 d . . .
H10 H 0.106(4) 0.575(4) 0.289(3) 0.033(11) Uiso 1 1 d . . .
C11 C 0.0522(6) 0.6856(5) 0.3994(4) 0.0518(12) Uani 1 1 d . A .
H11 H -0.022(6) 0.656(6) 0.389(5) 0.07(2) Uiso 1 1 d . . .
C12 C 0.1001(6) 0.7881(5) 0.4861(4) 0.0521(12) Uani 1 1 d . . .
H12 H 0.038(5) 0.814(5) 0.521(4) 0.057(15) Uiso 1 1 d . . .
C13 C 0.2267(5) 0.8392(4) 0.5140(3) 0.0462(12) Uani 1 1 d . A .
H13 H 0.255(5) 0.898(5) 0.564(4) 0.042(13) Uiso 1 1 d . . .
C14 C 0.3156(4) 0.7928(3) 0.4578(3) 0.0359(9) Uani 1 1 d . . .
C15 C 0.4456(5) 0.8441(4) 0.4846(3) 0.0385(10) Uani 1 1 d . A .
H15 H 0.473(5) 0.905(5) 0.538(4) 0.049(14) Uiso 1 1 d . . .
C16 C 0.5308(4) 0.7970(3) 0.4302(3) 0.0366(9) Uani 1 1 d . . .
C17 C 0.6645(5) 0.8502(4) 0.4567(3) 0.0433(10) Uani 1 1 d . A .
H17 H 0.700(5) 0.921(5) 0.513(4) 0.047(13) Uiso 1 1 d . . .
C18 C 0.7446(5) 0.8026(4) 0.4023(4) 0.0496(11) Uani 1 1 d . . .
H18 H 0.829(6) 0.840(5) 0.418(4) 0.062(16) Uiso 1 1 d . . .
C19 C 0.6984(5) 0.6966(4) 0.3168(4) 0.0482(11) Uani 1 1 d . A .
H19 H 0.749(4) 0.669(4) 0.282(3) 0.031(11) Uiso 1 1 d . . .
C20 C 0.5715(4) 0.6431(4) 0.2888(3) 0.0396(9) Uani 1 1 d . . .
H20 H 0.541(5) 0.573(5) 0.238(4) 0.042(13) Uiso 1 1 d . . .
C21 C 0.4836(4) 0.6906(3) 0.3429(3) 0.0325(8) Uani 1 1 d . A .
C22 C 0.2836(4) 0.0949(3) 0.1885(3) 0.0283(8) Uani 1 1 d . . .
C23 C 0.1903(4) 0.0637(3) 0.2299(2) 0.0281(8) Uani 1 1 d . A .
C24 C 0.0733(4) 0.1111(3) 0.2323(3) 0.0325(8) Uani 1 1 d . . .
H24 H 0.058(4) 0.159(4) 0.202(3) 0.033(12) Uiso 1 1 d . . .
C25 C -0.0149(4) 0.0797(4) 0.2741(3) 0.0366(9) Uani 1 1 d . A .
H25 H -0.091(5) 0.114(4) 0.276(3) 0.037(12) Uiso 1 1 d . . .
C26 C 0.0069(4) -0.0036(4) 0.3152(3) 0.0372(9) Uani 1 1 d . . .
H26 H -0.058(4) -0.025(4) 0.340(3) 0.035(11) Uiso 1 1 d . . .
C27 C 0.1156(4) -0.0521(3) 0.3140(3) 0.0333(8) Uani 1 1 d . A .
H27 H 0.128(4) -0.105(4) 0.342(3) 0.029(11) Uiso 1 1 d . . .
C28 C 0.2117(4) -0.0209(3) 0.2720(2) 0.0288(8) Uani 1 1 d . . .
C29 C 0.3251(4) -0.0679(3) 0.2717(3) 0.0316(8) Uani 1 1 d . A .
H29 H 0.335(4) -0.124(4) 0.296(3) 0.027(10) Uiso 1 1 d . . .
C30 C 0.4187(4) -0.0355(3) 0.2314(3) 0.0335(8) Uani 1 1 d . . .
C31 C 0.5367(5) -0.0820(4) 0.2320(4) 0.0455(11) Uani 1 1 d . A .
H31 H 0.548(5) -0.129(5) 0.254(4) 0.041(14) Uiso 1 1 d . . .
C32 C 0.6245(5) -0.0535(5) 0.1900(4) 0.0532(12) Uani 1 1 d . . .
H32 H 0.694(6) -0.086(6) 0.189(5) 0.073(19) Uiso 1 1 d . . .
C33 C 0.6016(5) 0.0233(4) 0.1432(4) 0.0471(11) Uani 1 1 d . A .
H33 H 0.663(5) 0.040(4) 0.112(3) 0.038(12) Uiso 1 1 d . . .
C34 C 0.4919(4) 0.0718(4) 0.1423(3) 0.0366(9) Uani 1 1 d . . .
H34 H 0.481(4) 0.117(5) 0.114(3) 0.036(13) Uiso 1 1 d . . .
C35 C 0.3976(4) 0.0455(3) 0.1871(3) 0.0308(8) Uani 1 1 d . A .
S1 S 0.4048(12) 0.4131(15) 0.3706(13) 0.0317(14) Uani 0.641(4) 1 d PD A 1
Cl1 Cl 0.7782(2) 0.3233(2) 0.33922(16) 0.0686(8) Uani 0.641(4) 1 d PD A 1
C1S C 0.6231(12) 0.3737(15) 0.3279(11) 0.067(4) Uani 0.641(4) 1 d PD A 1
H1SA H 0.6405 0.4617 0.3556 0.081 Uiso 0.641(4) 1 calc PR A 1
H1SB H 0.5799 0.3459 0.2593 0.081 Uiso 0.641(4) 1 calc PR A 1
C2S C 0.5349(11) 0.3353(12) 0.3718(10) 0.037(3) Uani 0.641(4) 1 d PDU A 1
H2SA H 0.5799 0.3513 0.4382 0.045 Uiso 0.641(4) 1 calc PR A 1
H2SB H 0.5020 0.2487 0.3367 0.045 Uiso 0.641(4) 1 calc PR A 1
C3S C 0.2998(14) 0.3418(13) 0.4262(12) 0.056(4) Uani 0.641(4) 1 d PD A 1
H3SA H 0.2799 0.2544 0.3897 0.067 Uiso 0.641(4) 1 calc PR A 1
H3SB H 0.3471 0.3595 0.4925 0.067 Uiso 0.641(4) 1 calc PR A 1
C4S C 0.1724(10) 0.3919(10) 0.4252(7) 0.055(3) Uani 0.641(4) 1 d PD A 1
H4SA H 0.1184 0.3567 0.4548 0.082 Uiso 0.641(4) 1 calc PR A 1
H4SB H 0.1251 0.3723 0.3594 0.082 Uiso 0.641(4) 1 calc PR A 1
H4SC H 0.1929 0.4785 0.4610 0.082 Uiso 0.641(4) 1 calc PR A 1
S1' S 0.415(2) 0.408(3) 0.365(2) 0.045(4) Uani 0.359(4) 1 d PD A 2
Cl1' Cl 0.0899(5) 0.3814(4) 0.4756(3) 0.0772(16) Uani 0.359(4) 1 d PD A 2
C1S' C 0.2034(18) 0.411(2) 0.4125(17) 0.060(7) Uani 0.359(4) 1 d PDU A 2
H1SC H 0.1568 0.3832 0.3445 0.072 Uiso 0.359(4) 1 calc PR A 2
H1SD H 0.2325 0.4982 0.4379 0.072 Uiso 0.359(4) 1 calc PR A 2
C2S' C 0.3124(17) 0.358(2) 0.4185(18) 0.027(4) Uani 0.359(4) 1 d PDU A 2
H2SC H 0.2866 0.2706 0.3859 0.032 Uiso 0.359(4) 1 calc PR A 2
H2SD H 0.3569 0.3797 0.4860 0.032 Uiso 0.359(4) 1 calc PR A 2
C3S' C 0.5611(19) 0.326(2) 0.377(2) 0.041(6) Uani 0.359(4) 1 d PDU A 2
H3SC H 0.6070 0.3506 0.4442 0.049 Uiso 0.359(4) 1 calc PR A 2
H3SD H 0.5307 0.2387 0.3470 0.049 Uiso 0.359(4) 1 calc PR A 2
C4S' C 0.653(2) 0.364(2) 0.322(2) 0.047(5) Uani 0.359(4) 1 d PDU A 2
H4SD H 0.7279 0.3230 0.3234 0.071 Uiso 0.359(4) 1 calc PR A 2
H4SE H 0.6838 0.4499 0.3534 0.071 Uiso 0.359(4) 1 calc PR A 2
H4SF H 0.6049 0.3414 0.2561 0.071 Uiso 0.359(4) 1 calc PR A 2
S2 S 0.6358(3) 0.3809(3) 0.08701(17) 0.0957(12) Uani 0.703(6) 1 d PD B 1
Cl2 Cl 0.9392(3) 0.3497(3) 0.1375(3) 0.0902(10) Uani 0.703(6) 1 d PD B 1
C5S C 0.8070(10) 0.2464(8) 0.0245(7) 0.071(2) Uani 0.703(6) 1 d PDU B 1
H5SA H 0.8100 0.2723 -0.0274 0.085 Uiso 0.703(6) 1 calc PR B 1
H5SB H 0.8241 0.1641 0.0040 0.085 Uiso 0.703(6) 1 calc PR B 1
C6S C 0.6916(13) 0.2486(7) 0.0405(8) 0.114(6) Uani 0.703(6) 1 d PD B 1
H6SA H 0.6874 0.2087 0.0839 0.137 Uiso 0.703(6) 1 calc PR B 1
H6SB H 0.6277 0.1979 -0.0208 0.137 Uiso 0.703(6) 1 calc PR B 1
C7S C 0.5311(14) 0.3720(12) -0.0396(11) 0.141(7) Uani 0.703(6) 1 d PD B 1
H7SA H 0.5836 0.3608 -0.0863 0.169 Uiso 0.703(6) 1 calc PR B 1
H7SB H 0.4517 0.3098 -0.0675 0.169 Uiso 0.703(6) 1 calc PR B 1
C8S C 0.5000 0.5000 0.0000 0.078(13) Uani 0.352(3) 2 d SPD . 1
H8SA H 0.4482 0.5152 -0.0504 0.117 Uiso 0.18 1 d P B 1
H8SB H 0.4536 0.5082 0.0476 0.117 Uiso 0.18 1 d P B 1
H8SC H 0.5806 0.5559 0.0280 0.117 Uiso 0.18 1 d P B 1
S2' S 0.5382(10) 0.3143(9) 0.0583(7) 0.121(4) Uiso 0.297(6) 1 d PD B 2
Cl2' Cl 0.883(3) 0.368(3) 0.137(2) 0.296(13) Uiso 0.297(6) 1 d PD B 2
C5S' C 0.758(3) 0.235(3) 0.062(5) 0.44(9) Uiso 0.297(6) 1 d PD B 2
H5SC H 0.7988 0.1720 0.0230 0.533 Uiso 0.297(6) 1 calc PR B 2
H5SD H 0.7211 0.2046 0.1037 0.533 Uiso 0.297(6) 1 calc PR B 2
C6S' C 0.659(3) 0.258(6) 0.004(3) 0.35(6) Uiso 0.297(6) 1 d PD B 2
H6SC H 0.6186 0.1829 -0.0531 0.416 Uiso 0.297(6) 1 calc PR B 2
H6SD H 0.6963 0.3151 -0.0181 0.416 Uiso 0.297(6) 1 calc PR B 2
C7S' C 0.440(4) 0.361(2) -0.038(2) 0.157(17) Uiso 0.297(6) 1 d PD B 2
H7SC H 0.4536 0.3154 -0.1013 0.188 Uiso 0.297(6) 1 calc PR B 2
H7SD H 0.3461 0.3493 -0.0417 0.188 Uiso 0.297(6) 1 calc PR B 2
C8S' C 0.5000 0.5000 0.0000 0.20(10) Uiso 0.148(3) 2 d SPD . 2
H8SD H 0.4482 0.5152 -0.0504 0.304 Uiso 0.0742(16) 1 d PR B 2
H8SE H 0.4536 0.5082 0.0476 0.304 Uiso 0.0742(16) 1 d PR B 2
H8SF H 0.5806 0.5559 0.0280 0.304 Uiso 0.0742(16) 1 d PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
_geom_angle_site_symmetry_1
N1 Pd N2 79.90(12) .
N1 Pd N3 79.84(12) .
N2 Pd N3 159.71(12) .
N1 Pd S1' 174.3(7) .
N2 Pd S1' 95.1(7) .
N3 Pd S1' 105.2(7) .
N1 Pd S1 173.8(4) .
N2 Pd S1 93.9(4) .
N3 Pd S1 106.3(4) .
S1' Pd S1 3.9(7) .
C6 N1 C2 123.2(3) .
C6 N1 Pd 118.5(3) .
C2 N1 Pd 118.2(3) .
C1 N2 C8 117.2(3) .
C1 N2 Pd 115.0(2) .
C8 N2 Pd 127.3(2) .
C7 N3 C22 116.1(3) .
C7 N3 Pd 114.6(2) .
C22 N3 Pd 129.2(2) .
O1 C1 N2 126.5(3) .
O1 C1 C2 121.2(4) .
N2 C1 C2 112.3(3) .
N1 C2 C3 119.5(4) .
N1 C2 C1 114.4(3) .
C3 C2 C1 126.0(4) .
C2 C3 C4 118.9(4) .
C2 C3 H3 120(3) .
C4 C3 H3 121(3) .
C3 C4 C5 120.1(4) .
C3 C4 H4 122(3) .
C5 C4 H4 118(3) .
C6 C5 C4 118.6(4) .
C6 C5 H5 119(3) .
C4 C5 H5 122(3) .
N1 C6 C5 119.6(4) .
N1 C6 C7 114.3(3) .
C5 C6 C7 126.1(3) .
O2 C7 N3 126.7(4) .
O2 C7 C6 120.5(3) .
N3 C7 C6 112.7(3) .
C21 C8 C9 121.2(3) .
C21 C8 N2 119.3(4) .
C9 C8 N2 119.5(4) .
C8 C9 C10 122.2(4) .
C8 C9 C14 119.0(4) .
C10 C9 C14 118.8(4) .
C11 C10 C9 120.8(4) .
C11 C10 H10 124(3) .
C9 C10 H10 115(3) .
C10 C11 C12 121.2(5) .
C10 C11 H11 124(5) .
C12 C11 H11 115(5) .
C13 C12 C11 119.7(5) .
C13 C12 H12 125(4) .
C11 C12 H12 115(4) .
C12 C13 C14 121.7(4) .
C12 C13 H13 120(3) .
C14 C13 H13 118(4) .
C15 C14 C13 122.7(4) .
C15 C14 C9 119.5(4) .
C13 C14 C9 117.8(4) .
C14 C15 C16 122.1(4) .
C14 C15 H15 117(4) .
C16 C15 H15 121(4) .
C15 C16 C17 122.4(4) .
C15 C16 C21 119.6(4) .
C17 C16 C21 117.9(4) .
C18 C17 C16 121.0(4) .
C18 C17 H17 118(3) .
C16 C17 H17 121(3) .
C17 C18 C19 121.0(5) .
C17 C18 H18 120(4) .
C19 C18 H18 119(4) .
C20 C19 C18 119.9(5) .
C20 C19 H19 120(3) .
C18 C19 H19 120(3) .
C19 C20 C21 121.1(4) .
C19 C20 H20 122(3) .
C21 C20 H20 117(3) .
C8 C21 C20 122.4(4) .
C8 C21 C16 118.6(4) .
C20 C21 C16 119.0(4) .
C23 C22 C35 121.2(3) .
C23 C22 N3 118.7(3) .
C35 C22 N3 120.1(4) .
C22 C23 C24 123.0(4) .
C22 C23 C28 119.2(3) .
C24 C23 C28 117.8(4) .
C25 C24 C23 121.4(4) .
C25 C24 H24 122(3) .
C23 C24 H24 117(3) .
C24 C25 C26 120.4(4) .
C24 C25 H25 120(3) .
C26 C25 H25 120(3) .
C27 C26 C25 120.6(4) .
C27 C26 H26 123(3) .
C25 C26 H26 117(3) .
C26 C27 C28 121.1(4) .
C26 C27 H27 119(3) .
C28 C27 H27 120(3) .
C29 C28 C27 122.0(4) .
C29 C28 C23 119.3(4) .
C27 C28 C23 118.7(3) .
C28 C29 C30 121.4(4) .
C28 C29 H29 118(3) .
C30 C29 H29 121(3) .
C29 C30 C31 121.8(4) .
C29 C30 C35 120.1(4) .
C31 C30 C35 118.1(4) .
C32 C31 C30 121.4(5) .
C32 C31 H31 119(4) .
C30 C31 H31 119(4) .
C31 C32 C33 120.6(5) .
C31 C32 H32 119(4) .
C33 C32 H32 120(4) .
C34 C33 C32 120.3(5) .
C34 C33 H33 121(3) .
C32 C33 H33 119(3) .
C33 C34 C35 120.9(4) .
C33 C34 H34 118(3) .
C35 C34 H34 121(3) .
C22 C35 C34 122.6(4) .
C22 C35 C30 118.8(4) .
C34 C35 C30 118.6(4) .
C2S S1 C3S 100.3(7) .
C2S S1 Pd 107.0(9) .
C3S S1 Pd 110.1(9) .
C2S C1S Cl1 115.8(11) .
C2S C1S H1SA 108.3 .
Cl1 C1S H1SA 108.3 .
C2S C1S H1SB 108.3 .
Cl1 C1S H1SB 108.3 .
H1SA C1S H1SB 107.4 .
C1S C2S S1 108.5(9) .
C1S C2S H2SA 110.0 .
S1 C2S H2SA 110.0 .
C1S C2S H2SB 110.0 .
S1 C2S H2SB 110.0 .
H2SA C2S H2SB 108.4 .
C4S C3S S1 108.9(9) .
C4S C3S H3SA 109.9 .
S1 C3S H3SA 109.9 .
C4S C3S H3SB 109.9 .
S1 C3S H3SB 109.9 .
H3SA C3S H3SB 108.3 .
C3S C4S H4SA 109.5 .
C3S C4S H4SB 109.5 .
H4SA C4S H4SB 109.5 .
C3S C4S H4SC 109.5 .
H4SA C4S H4SC 109.5 .
H4SB C4S H4SC 109.5 .
C2S' S1' C3S' 103.7(11) .
C2S' S1' Pd 107.1(16) .
C3S' S1' Pd 114.8(16) .
C2S' C1S' Cl1' 115.0(14) .
C2S' C1S' H1SC 108.5 .
Cl1' C1S' H1SC 108.5 .
C2S' C1S' H1SD 108.5 .
Cl1' C1S' H1SD 108.5 .
H1SC C1S' H1SD 107.5 .
C1S' C2S' S1' 108.1(14) .
C1S' C2S' H2SC 110.1 .
S1' C2S' H2SC 110.1 .
C1S' C2S' H2SD 110.1 .
S1' C2S' H2SD 110.1 .
H2SC C2S' H2SD 108.4 .
C4S' C3S' S1' 105.0(14) .
C4S' C3S' H3SC 110.8 .
S1' C3S' H3SC 110.8 .
C4S' C3S' H3SD 110.8 .
S1' C3S' H3SD 110.8 .
H3SC C3S' H3SD 108.8 .
C3S' C4S' H4SD 109.5 .
C3S' C4S' H4SE 109.5 .
H4SD C4S' H4SE 109.5 .
C3S' C4S' H4SF 109.5 .
H4SD C4S' H4SF 109.5 .
H4SE C4S' H4SF 109.5 .
C6S S2 C7S 96.2(5) .
C6S C5S Cl2 110.6(7) .
C6S C5S H5SA 109.5 .
Cl2 C5S H5SA 109.5 .
C6S C5S H5SB 109.5 .
Cl2 C5S H5SB 109.5 .
H5SA C5S H5SB 108.1 .
C5S C6S S2 121.7(8) .
C5S C6S H6SA 106.9 .
S2 C6S H6SA 106.9 .
C5S C6S H6SB 106.9 .
S2 C6S H6SB 106.9 .
H6SA C6S H6SB 106.7 .
C8S C7S S2 96.2(8) .
C8S C7S H7SA 112.5 .
S2 C7S H7SA 112.5 .
C8S C7S H7SB 112.5 .
S2 C7S H7SB 112.5 .
H7SA C7S H7SB 110.0 .
C7S C8S C7S 180.000(1) 2_665
C7S C8S H8SA 69.7 2_665
C7S C8S H8SA 110.3 .
C7S C8S H8SB 70.4 2_665
C7S C8S H8SB 109.6 .
H8SA C8S H8SB 109.5 .
C7S C8S H8SC 71.5 2_665
C7S C8S H8SC 108.5 .
H8SA C8S H8SC 109.5 .
H8SB C8S H8SC 109.5 .
C7S C8S H8SD 69.7 2_665
C7S C8S H8SD 110.3 .
H8SA C8S H8SD 0.0 .
H8SB C8S H8SD 109.5 .
H8SC C8S H8SD 109.5 .
C7S C8S H8SE 70.4 2_665
C7S C8S H8SE 109.6 .
H8SA C8S H8SE 109.5 .
H8SB C8S H8SE 0.0 .
H8SC C8S H8SE 109.5 .
H8SD C8S H8SE 109.5 .
C7S C8S H8SF 71.5 2_665
C7S C8S H8SF 108.5 .
H8SA C8S H8SF 109.5 .
H8SB C8S H8SF 109.5 .
H8SC C8S H8SF 0.0 .
H8SD C8S H8SF 109.5 .
H8SE C8S H8SF 109.5 .
C6S' S2' C7S' 99.8(17) .
C6S' C5S' Cl2' 112(3) .
C6S' C5S' H5SC 109.2 .
Cl2' C5S' H5SC 109.2 .
C6S' C5S' H5SD 109.2 .
Cl2' C5S' H5SD 109.2 .
H5SC C5S' H5SD 107.9 .
C5S' C6S' S2' 114(3) .
C5S' C6S' H6SC 108.9 .
S2' C6S' H6SC 108.9 .
C5S' C6S' H6SD 108.9 .
S2' C6S' H6SD 108.9 .
H6SC C6S' H6SD 107.7 .
C8S' C7S' S2' 103.6(12) .
C8S' C7S' H7SC 111.0 .
S2' C7S' H7SC 111.0 .
C8S' C7S' H7SD 111.0 .
S2' C7S' H7SD 111.0 .
H7SC C7S' H7SD 109.0 .
C7S' C8S' C7S' 180.000(3) 2_665
C7S' C8S' H8SA 81.8 2_665
C7S' C8S' H8SA 98.2 .
C7S' C8S' H8SB 96.7 2_665
C7S' C8S' H8SB 83.3 .
H8SA C8S' H8SB 109.5 .
C7S' C8S' H8SC 37.5 2_665
C7S' C8S' H8SC 142.5 .
H8SA C8S' H8SC 109.5 .
H8SB C8S' H8SC 109.5 .
C7S' C8S' H8SD 81.8 2_665
C7S' C8S' H8SD 98.2 .
H8SA C8S' H8SD 0.0 .
H8SB C8S' H8SD 109.5 .
H8SC C8S' H8SD 109.5 .
C7S' C8S' H8SE 96.7 2_665
C7S' C8S' H8SE 83.3 .
H8SA C8S' H8SE 109.5 .
H8SB C8S' H8SE 0.0 .
H8SC C8S' H8SE 109.5 .
H8SD C8S' H8SE 109.5 .
C7S' C8S' H8SF 37.5 2_665
C7S' C8S' H8SF 142.5 .
H8SA C8S' H8SF 109.5 .
H8SB C8S' H8SF 109.5 .
H8SC C8S' H8SF 0.0 .
H8SD C8S' H8SF 109.5 .
H8SE C8S' H8SF 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd N1 1.954(3) .
Pd N2 2.054(3) .
Pd N3 2.060(3) .
Pd S1' 2.29(3) .
Pd S1 2.326(17) .
O1 C1 1.223(5) .
O2 C7 1.227(5) .
N1 C6 1.330(5) .
N1 C2 1.334(5) .
N2 C1 1.356(5) .
N2 C8 1.422(5) .
N3 C7 1.359(5) .
N3 C22 1.425(5) .
C1 C2 1.509(5) .
C2 C3 1.379(6) .
C3 C4 1.383(6) .
C3 H3 0.85(5) .
C4 C5 1.386(6) .
C4 H4 0.89(5) .
C5 C6 1.384(6) .
C5 H5 0.87(5) .
C6 C7 1.505(5) .
C8 C21 1.401(6) .
C8 C9 1.416(6) .
C9 C10 1.417(7) .
C9 C14 1.438(5) .
C10 C11 1.359(7) .
C10 H10 0.88(5) .
C11 C12 1.418(7) .
C11 H11 0.80(6) .
C12 C13 1.348(8) .
C12 H12 0.94(6) .
C13 C14 1.437(6) .
C13 H13 0.82(5) .
C14 C15 1.382(7) .
C15 C16 1.390(6) .
C15 H15 0.86(6) .
C16 C17 1.424(7) .
C16 C21 1.447(5) .
C17 C18 1.347(8) .
C17 H17 0.95(5) .
C18 C19 1.429(7) .
C18 H18 0.92(6) .
C19 C20 1.359(7) .
C19 H19 0.85(5) .
C20 C21 1.411(6) .
C20 H20 0.90(5) .
C22 C23 1.400(6) .
C22 C35 1.408(5) .
C23 C24 1.426(5) .
C23 C28 1.447(5) .
C24 C25 1.363(6) .
C24 H24 0.89(5) .
C25 C26 1.423(6) .
C25 H25 0.95(5) .
C26 C27 1.352(6) .
C26 H26 0.93(5) .
C27 C28 1.431(6) .
C27 H27 0.92(5) .
C28 C29 1.388(6) .
C29 C30 1.396(6) .
C29 H29 0.92(5) .
C30 C31 1.429(6) .
C30 C35 1.432(6) .
C31 C32 1.348(8) .
C31 H31 0.79(6) .
C32 C33 1.416(8) .
C32 H32 0.87(7) .
C33 C34 1.361(6) .
C33 H33 0.95(5) .
C34 C35 1.425(6) .
C34 H34 0.84(5) .
S1 C2S 1.758(13) .
S1 C3S 1.904(14) .
Cl1 C1S 1.817(12) .
C1S C2S 1.426(15) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.543(15) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
S1' C2S' 1.723(18) .
S1' C3S' 1.947(18) .
Cl1' C1S' 1.813(14) .
C1S' C2S' 1.387(19) .
C1S' H1SC 0.9900 .
C1S' H1SD 0.9900 .
C2S' H2SC 0.9900 .
C2S' H2SD 0.9900 .
C3S' C4S' 1.577(19) .
C3S' H3SC 0.9900 .
C3S' H3SD 0.9900 .
C4S' H4SD 0.9800 .
C4S' H4SE 0.9800 .
C4S' H4SF 0.9800 .
S2 C6S 1.733(9) .
S2 C7S 2.032(15) .
Cl2 C5S 1.925(10) .
C5S C6S 1.309(15) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S C8S 1.558(13) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S C7S 1.558(13) 2_665
C8S H8SA 0.9599 .
C8S H8SB 0.9600 .
C8S H8SC 0.9600 .
C8S H8SD 0.9599 .
C8S H8SE 0.9600 .
C8S H8SF 0.9600 .
S2' C6S' 1.74(2) .
S2' C7S' 1.961(19) .
Cl2' C5S' 1.838(19) .
C5S' C6S' 1.38(2) .
C5S' H5SC 0.9900 .
C5S' H5SD 0.9900 .
C6S' H6SC 0.9900 .
C6S' H6SD 0.9900 .
C7S' C8S' 1.606(19) .
C7S' H7SC 0.9900 .
C7S' H7SD 0.9900 .
C8S' C7S' 1.606(19) 2_665
C8S' H8SA 0.9599 .
C8S' H8SB 0.9600 .
C8S' H8SC 0.9600 .
C8S' H8SD 0.9599 .
C8S' H8SE 0.9600 .
C8S' H8SF 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N2 Pd N1 C6 -179.1(3) .
N3 Pd N1 C6 0.0(3) .
S1' Pd N1 C6 151(5) .
S1 Pd N1 C6 -171(3) .
N2 Pd N1 C2 -2.5(3) .
N3 Pd N1 C2 176.6(3) .
S1' Pd N1 C2 -32(5) .
S1 Pd N1 C2 5(3) .
N1 Pd N2 C1 4.2(3) .
N3 Pd N2 C1 1.4(6) .
S1' Pd N2 C1 -178.7(5) .
S1 Pd N2 C1 -175.0(4) .
N1 Pd N2 C8 176.7(4) .
N3 Pd N2 C8 174.0(3) .
S1' Pd N2 C8 -6.1(6) .
S1 Pd N2 C8 -2.4(4) .
N1 Pd N3 C7 2.3(3) .
N2 Pd N3 C7 5.0(6) .
S1' Pd N3 C7 -174.9(5) .
S1 Pd N3 C7 -178.7(4) .
N1 Pd N3 C22 -175.3(4) .
N2 Pd N3 C22 -172.5(3) .
S1' Pd N3 C22 7.6(6) .
S1 Pd N3 C22 3.8(4) .
C8 N2 C1 O1 0.8(7) .
Pd N2 C1 O1 174.1(4) .
C8 N2 C1 C2 -178.3(4) .
Pd N2 C1 C2 -4.9(5) .
C6 N1 C2 C3 -1.0(7) .
Pd N1 C2 C3 -177.4(4) .
C6 N1 C2 C1 176.9(4) .
Pd N1 C2 C1 0.5(5) .
O1 C1 C2 N1 -176.1(4) .
N2 C1 C2 N1 3.0(6) .
O1 C1 C2 C3 1.7(8) .
N2 C1 C2 C3 -179.2(4) .
N1 C2 C3 C4 1.9(7) .
C1 C2 C3 C4 -175.8(5) .
C2 C3 C4 C5 -1.7(8) .
C3 C4 C5 C6 0.6(8) .
C2 N1 C6 C5 -0.1(6) .
Pd N1 C6 C5 176.3(3) .
C2 N1 C6 C7 -178.4(4) .
Pd N1 C6 C7 -2.0(5) .
C4 C5 C6 N1 0.3(7) .
C4 C5 C6 C7 178.4(4) .
C22 N3 C7 O2 -5.5(6) .
Pd N3 C7 O2 176.6(3) .
C22 N3 C7 C6 174.1(3) .
Pd N3 C7 C6 -3.8(4) .
N1 C6 C7 O2 -176.5(4) .
C5 C6 C7 O2 5.3(7) .
N1 C6 C7 N3 3.8(5) .
C5 C6 C7 N3 -174.3(4) .
C1 N2 C8 C21 -100.5(4) .
Pd N2 C8 C21 87.1(4) .
C1 N2 C8 C9 80.4(5) .
Pd N2 C8 C9 -92.1(4) .
C21 C8 C9 C10 -179.5(4) .
N2 C8 C9 C10 -0.4(6) .
C21 C8 C9 C14 -0.2(5) .
N2 C8 C9 C14 179.0(3) .
C8 C9 C10 C11 178.8(4) .
C14 C9 C10 C11 -0.6(6) .
C9 C10 C11 C12 0.3(8) .
C10 C11 C12 C13 -0.2(8) .
C11 C12 C13 C14 0.4(8) .
C12 C13 C14 C15 179.5(4) .
C12 C13 C14 C9 -0.6(6) .
C8 C9 C14 C15 1.2(5) .
C10 C9 C14 C15 -179.4(4) .
C8 C9 C14 C13 -178.6(4) .
C10 C9 C14 C13 0.7(6) .
C13 C14 C15 C16 178.9(4) .
C9 C14 C15 C16 -0.9(6) .
C14 C15 C16 C17 179.2(4) .
C14 C15 C16 C21 -0.4(6) .
C15 C16 C17 C18 -179.8(4) .
C21 C16 C17 C18 -0.2(6) .
C16 C17 C18 C19 -0.6(7) .
C17 C18 C19 C20 0.7(7) .
C18 C19 C20 C21 0.1(7) .
C9 C8 C21 C20 179.7(4) .
N2 C8 C21 C20 0.6(6) .
C9 C8 C21 C16 -1.1(5) .
N2 C8 C21 C16 179.8(3) .
C19 C20 C21 C8 178.2(4) .
C19 C20 C21 C16 -1.0(6) .
C15 C16 C21 C8 1.4(5) .
C17 C16 C21 C8 -178.2(4) .
C15 C16 C21 C20 -179.4(4) .
C17 C16 C21 C20 1.0(5) .
C7 N3 C22 C23 -93.2(4) .
Pd N3 C22 C23 84.3(4) .
C7 N3 C22 C35 86.8(4) .
Pd N3 C22 C35 -95.7(4) .
C35 C22 C23 C24 -179.6(3) .
N3 C22 C23 C24 0.4(5) .
C35 C22 C23 C28 0.0(5) .
N3 C22 C23 C28 -180.0(3) .
C22 C23 C24 C25 -179.3(3) .
C28 C23 C24 C25 1.1(5) .
C23 C24 C25 C26 -1.2(6) .
C24 C25 C26 C27 0.5(6) .
C25 C26 C27 C28 0.3(6) .
C26 C27 C28 C29 178.7(3) .
C26 C27 C28 C23 -0.4(5) .
C22 C23 C28 C29 0.9(5) .
C24 C23 C28 C29 -179.4(3) .
C22 C23 C28 C27 -179.9(3) .
C24 C23 C28 C27 -0.3(5) .
C27 C28 C29 C30 -179.3(3) .
C23 C28 C29 C30 -0.2(5) .
C28 C29 C30 C31 179.0(4) .
C28 C29 C30 C35 -1.5(6) .
C29 C30 C31 C32 177.7(5) .
C35 C30 C31 C32 -1.8(7) .
C30 C31 C32 C33 -0.4(8) .
C31 C32 C33 C34 1.7(8) .
C32 C33 C34 C35 -0.7(7) .
C23 C22 C35 C34 177.5(3) .
N3 C22 C35 C34 -2.5(5) .
C23 C22 C35 C30 -1.7(5) .
N3 C22 C35 C30 178.3(3) .
C33 C34 C35 C22 179.3(4) .
C33 C34 C35 C30 -1.5(6) .
C29 C30 C35 C22 2.4(5) .
C31 C30 C35 C22 -178.1(4) .
C29 C30 C35 C34 -176.8(3) .
C31 C30 C35 C34 2.7(6) .
N1 Pd S1 C2S -137(2) .
N2 Pd S1 C2S -129.5(7) .
N3 Pd S1 C2S 51.8(7) .
S1' Pd S1 C2S -21(15) .
N1 Pd S1 C3S 115(3) .
N2 Pd S1 C3S 122.4(7) .
N3 Pd S1 C3S -56.3(7) .
S1' Pd S1 C3S -129(16) .
Cl1 C1S C2S S1 170.0(10) .
C3S S1 C2S C1S 177.4(12) .
Pd S1 C2S C1S 62.5(12) .
C2S S1 C3S C4S -175.9(11) .
Pd S1 C3S C4S -63.3(12) .
N1 Pd S1' C2S' 144(4) .
N2 Pd S1' C2S' 114.8(12) .
N3 Pd S1' C2S' -65.2(13) .
S1 Pd S1' C2S' 43(15) .
N1 Pd S1' C3S' -101(5) .
N2 Pd S1' C3S' -130.6(13) .
N3 Pd S1' C3S' 49.3(13) .
S1 Pd S1' C3S' 157(16) .
Cl1' C1S' C2S' S1' -174.0(18) .
C3S' S1' C2S' C1S' -179(2) .
Pd S1' C2S' C1S' -57(2) .
C2S' S1' C3S' C4S' 176(2) .
Pd S1' C3S' C4S' 60(2) .
Cl2 C5S C6S S2 53.7(11) .
C7S S2 C6S C5S 97.6(10) .
C6S S2 C7S C8S -171.1(7) .
S2 C7S C8S C7S 0(100) 2_665
Cl2' C5S' C6S' S2' -85(5) .
C7S' S2' C6S' C5S' 170(3) .
C6S' S2' C7S' C8S' -95(3) .
S2' C7S' C8S' C7S' -176(100) 2_665
