#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:06:45 +0200 (Sat 06 de May de 2017) $
#$Revision: 196429 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/25/7042536.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_7042536
loop_
_publ_author_name
'Scattolin, Thomas'
'Visentin, Fabiano'
'Santo, Claudio'
'Bertolasi, Valerio'
'Canovese, Luciano'
_publ_section_title
;
 Isocyanide insertion across the Pd-C bond of allenyl and propargyl
 palladium complexes bearing phosphoquinoline as a spectator ligand.
 Synthesis of a palladium complex bearing a coordinated cyclobutenyl
 fragment.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5210
_journal_page_last               5217
_journal_paper_doi               10.1039/c7dt00454k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C39 H32 Cl N2 O2 P Pd S, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C40.5 H35 Cl4 N2 O2 P Pd S'
_chemical_formula_weight         892.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-10-11 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.9140(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6709(4)
_cell_length_b                   9.3853(3)
_cell_length_c                   23.9410(8)
_cell_measurement_reflns_used    19027
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.28
_cell_volume                     4013.8(2)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-2014/6 (Sheldrick, 2014), PARST (Nardelli, 1995), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19027
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.016
_diffrn_reflns_theta_min         2.280
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 2920 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0226P)²+5.2029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.645
_reflns_Friedel_fraction_full    0.797
_reflns_Friedel_fraction_max     0.714
_reflns_number_gt                8370
_reflns_number_total             10073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00454k2.cif
_cod_data_source_block           Pd_C2
_cod_depositor_comments          'Adding full bibliography for 7042536.cif.'
_cod_original_formula_sum        'C40.50 H35 Cl4 N2 O2 P Pd S'
_cod_database_code               7042536
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pd1 Pd 0.61591(2) 0.96972(2) 0.85757(2) 0.03386(8) Uani 1 1 d . . .
Cl1 Cl 0.53055(5) 0.9707(2) 0.91340(4) 0.0448(2) Uani 1 1 d . . .
N1 N 0.70389(19) 0.8752(4) 0.92603(16) 0.0392(8) Uani 1 1 d . . .
C1 C 0.6995(3) 0.8455(6) 0.9782(2) 0.0538(13) Uani 1 1 d . . .
H1 H 0.6570 0.8752 0.9878 0.065 Uiso 1 1 calc R U .
C2 C 0.7547(3) 0.7715(7) 1.0209(3) 0.0687(18) Uani 1 1 d . . .
H2 H 0.7491 0.7547 1.0577 0.082 Uiso 1 1 calc R U .
C3 C 0.8163(3) 0.7250(6) 1.0072(2) 0.0596(14) Uani 1 1 d . . .
H3 H 0.8534 0.6753 1.0347 0.071 Uiso 1 1 calc R U .
C4 C 0.8240(2) 0.7520(6) 0.9516(2) 0.0477(11) Uani 1 1 d . . .
C5 C 0.7673(2) 0.8316(5) 0.9116(2) 0.0387(9) Uani 1 1 d . . .
C6 C 0.7744(2) 0.8654(5) 0.8564(2) 0.0435(11) Uani 1 1 d . . .
C7 C 0.8358(3) 0.8165(7) 0.8407(3) 0.0562(14) Uani 1 1 d . . .
H7 H 0.8404 0.8377 0.8039 0.067 Uiso 1 1 calc R U .
C8 C 0.8912(3) 0.7352(7) 0.8799(3) 0.0672(16) Uani 1 1 d . . .
H8 H 0.9320 0.7021 0.8688 0.081 Uiso 1 1 calc R U .
C9 C 0.8856(3) 0.7048(6) 0.9336(3) 0.0598(15) Uani 1 1 d . . .
H9 H 0.9231 0.6518 0.9593 0.072 Uiso 1 1 calc R U .
P1 P 0.69903(5) 0.9681(2) 0.80808(4) 0.0381(2) Uani 1 1 d . . .
C10 C 0.6778(3) 0.8758(6) 0.7388(2) 0.0510(12) Uani 1 1 d . . .
C11 C 0.6260(3) 0.7663(6) 0.7283(3) 0.0654(16) Uani 1 1 d . . .
H11 H 0.6012 0.7445 0.7558 0.079 Uiso 1 1 calc R U .
C12 C 0.6113(5) 0.6899(8) 0.6774(4) 0.092(3) Uani 1 1 d . . .
H12 H 0.5758 0.6174 0.6703 0.110 Uiso 1 1 calc R U .
C13 C 0.6476(6) 0.7185(12) 0.6374(4) 0.111(4) Uani 1 1 d . . .
H13 H 0.6374 0.6653 0.6032 0.133 Uiso 1 1 calc R U .
C14 C 0.6996(6) 0.8258(11) 0.6471(4) 0.105(3) Uani 1 1 d . . .
H14 H 0.7246 0.8448 0.6195 0.126 Uiso 1 1 calc R U .
C15 C 0.7151(4) 0.9063(8) 0.6980(3) 0.0755(19) Uani 1 1 d . . .
H15 H 0.7501 0.9797 0.7046 0.091 Uiso 1 1 calc R U .
C16 C 0.7368(3) 1.1405(6) 0.7980(2) 0.0492(11) Uani 1 1 d . . .
C17 C 0.8053(3) 1.1879(7) 0.8326(3) 0.0672(17) Uani 1 1 d . . .
H17 H 0.8357 1.1275 0.8603 0.081 Uiso 1 1 calc R U .
C18 C 0.8289(4) 1.3258(9) 0.8261(4) 0.093(2) Uani 1 1 d . . .
H18 H 0.8746 1.3585 0.8499 0.111 Uiso 1 1 calc R U .
C19 C 0.7841(5) 1.4134(7) 0.7843(4) 0.095(3) Uani 1 1 d . . .
H19 H 0.8004 1.5050 0.7795 0.115 Uiso 1 1 calc R U .
C20 C 0.7166(5) 1.3684(8) 0.7498(4) 0.094(3) Uani 1 1 d . . .
H20 H 0.6869 1.4294 0.7219 0.113 Uiso 1 1 calc R U .
C21 C 0.6919(3) 1.2323(7) 0.7561(3) 0.0706(17) Uani 1 1 d . . .
H21 H 0.6455 1.2017 0.7325 0.085 Uiso 1 1 calc R U .
C22 C 0.5367(2) 1.0477(5) 0.79074(19) 0.0379(10) Uani 1 1 d . . .
C23 C 0.5048(2) 1.1762(5) 0.7743(2) 0.0413(10) Uani 1 1 d . . .
C24 C 0.4793(2) 0.9658(8) 0.74253(19) 0.0526(10) Uani 1 1 d . . .
H24A H 0.4992 0.9237 0.7132 0.063 Uiso 1 1 calc R U .
H24B H 0.4488 0.8989 0.7564 0.063 Uiso 1 1 calc R U .
C25 C 0.4445(3) 1.1135(5) 0.7270(2) 0.0443(10) Uani 1 1 d . . .
C26 C 0.5189(3) 1.3226(6) 0.7953(3) 0.0490(12) Uani 1 1 d . . .
C27 C 0.4700(4) 1.4314(5) 0.7679(3) 0.0620(16) Uani 1 1 d . . .
H27 H 0.4303 1.4111 0.7351 0.074 Uiso 1 1 calc R U .
C28 C 0.4805(5) 1.5667(7) 0.7889(4) 0.085(2) Uani 1 1 d . . .
H28 H 0.4485 1.6387 0.7697 0.102 Uiso 1 1 calc R U .
C29 C 0.5369(6) 1.5985(8) 0.8376(4) 0.098(3) Uani 1 1 d . . .
H29 H 0.5413 1.6901 0.8530 0.117 Uiso 1 1 calc R U .
C30 C 0.5882(5) 1.4939(8) 0.8646(3) 0.088(2) Uani 1 1 d . . .
H30 H 0.6288 1.5166 0.8965 0.106 Uiso 1 1 calc R U .
C31 C 0.5784(4) 1.3563(7) 0.8436(3) 0.0675(18) Uani 1 1 d . . .
H31 H 0.6118 1.2856 0.8620 0.081 Uiso 1 1 calc R U .
N2 N 0.3860(2) 1.1629(5) 0.69082(19) 0.0540(11) Uani 1 1 d . . .
C32 C 0.3430(3) 1.0590(7) 0.6493(2) 0.0628(15) Uani 1 1 d . . .
H32A H 0.2923 1.0542 0.6522 0.075 Uiso 1 1 calc R U .
H32B H 0.3656 0.9655 0.6582 0.075 Uiso 1 1 calc R U .
S1 S 0.34098(8) 1.10929(19) 0.57674(6) 0.0649(4) Uani 1 1 d . . .
O1 O 0.3145(2) 0.9861(8) 0.54040(18) 0.0909(15) Uani 1 1 d . . .
O2 O 0.3006(2) 1.2412(6) 0.56145(19) 0.0791(13) Uani 1 1 d . . .
C33 C 0.4351(3) 1.1420(7) 0.5809(2) 0.0598(14) Uani 1 1 d . . .
C34 C 0.4796(4) 1.0333(8) 0.5738(4) 0.093(2) Uani 1 1 d . . .
H34 H 0.4612 0.9407 0.5678 0.112 Uiso 1 1 calc R U .
C35 C 0.5535(4) 1.0628(11) 0.5757(4) 0.105(3) Uani 1 1 d . . .
H35 H 0.5843 0.9886 0.5711 0.126 Uiso 1 1 calc R U .
C36 C 0.5819(4) 1.1982(11) 0.5842(3) 0.088(2) Uani 1 1 d . . .
C37 C 0.5365(5) 1.3012(9) 0.5925(5) 0.102(3) Uani 1 1 d . . .
H37 H 0.5555 1.3929 0.6004 0.123 Uiso 1 1 calc R U .
C38 C 0.4623(5) 1.2770(8) 0.5899(4) 0.091(2) Uani 1 1 d . . .
H38 H 0.4317 1.3518 0.5942 0.110 Uiso 1 1 calc R U .
C39 C 0.6624(4) 1.2325(15) 0.5850(4) 0.134(4) Uani 1 1 d . . .
H39A H 0.6645 1.3275 0.5707 0.200 Uiso 1 1 calc R U .
H39B H 0.6783 1.1661 0.5605 0.200 Uiso 1 1 calc R U .
H39C H 0.6947 1.2254 0.6242 0.200 Uiso 1 1 calc R U .
C40 C 0.3430(4) 1.6340(10) 0.5547(3) 0.091(2) Uani 1 1 d . . .
H40A H 0.3113 1.7158 0.5403 0.109 Uiso 1 1 calc R U .
H40B H 0.3134 1.5487 0.5422 0.109 Uiso 1 1 calc R U .
Cl2 Cl 0.41798(15) 1.6349(3) 0.52508(12) 0.1250(8) Uani 1 1 d . . .
Cl3 Cl 0.37424(14) 1.6390(3) 0.63055(9) 0.1115(7) Uani 1 1 d . . .
Cl4 Cl 0.91938(16) 1.0777(4) 0.98221(14) 0.1451(11) Uani 1 1 d . . .
C41 C 1.0000 1.1728(13) 1.0000 0.123(5) Uani 1 2 d S T P
H41 H 0.9996 1.2365 0.9672 0.147 Uiso 1 1 d . U .
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'
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C22 Pd1 N1 176.08(18) . .
C22 Pd1 P1 92.61(14) . .
N1 Pd1 P1 84.58(11) . .
C22 Pd1 Cl1 89.28(14) . .
N1 Pd1 Cl1 93.56(11) . .
P1 Pd1 Cl1 178.04(4) . .
C1 N1 C5 118.0(4) . .
C1 N1 Pd1 124.9(3) . .
C5 N1 Pd1 116.8(3) . .
N1 C1 C2 124.3(5) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C3 C2 C1 118.6(5) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.9(5) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C9 123.4(4) . .
C3 C4 C5 118.2(4) . .
C9 C4 C5 118.4(5) . .
N1 C5 C6 119.2(4) . .
N1 C5 C4 120.8(4) . .
C6 C5 C4 119.9(4) . .
C7 C6 C5 119.6(4) . .
C7 C6 P1 123.5(4) . .
C5 C6 P1 116.9(3) . .
C6 C7 C8 120.4(6) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 120.4(5) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C4 121.3(5) . .
C8 C9 H9 119.4 . .
C4 C9 H9 119.4 . .
C10 P1 C16 107.2(3) . .
C10 P1 C6 104.6(2) . .
C16 P1 C6 107.4(2) . .
C10 P1 Pd1 119.59(19) . .
C16 P1 Pd1 115.26(18) . .
C6 P1 Pd1 101.37(16) . .
C11 C10 C15 119.6(6) . .
C11 C10 P1 118.5(5) . .
C15 C10 P1 121.7(5) . .
C12 C11 C10 120.0(7) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 120.8(8) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 120.2(8) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C15 120.3(8) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C10 C15 C14 119.1(8) . .
C10 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C17 C16 C21 119.2(5) . .
C17 C16 P1 122.5(4) . .
C21 C16 P1 118.1(4) . .
C16 C17 C18 120.2(6) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 119.5(7) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C20 C19 C18 121.1(7) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C21 120.1(7) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C16 119.8(6) . .
C20 C21 H21 120.1 . .
C16 C21 H21 120.1 . .
C23 C22 C24 94.4(4) . .
C23 C22 Pd1 136.8(4) . .
C24 C22 Pd1 128.2(4) . .
C23 C22 C25 46.1(3) . .
C24 C22 C25 48.3(3) . .
Pd1 C22 C25 171.7(3) . .
C22 C23 C26 136.0(5) . .
C22 C23 C25 92.3(4) . .
C26 C23 C25 131.6(4) . .
C25 C24 C22 83.3(4) . .
C25 C24 H24A 114.8 . .
C22 C24 H24A 114.8 . .
C25 C24 H24B 114.8 . .
C22 C24 H24B 114.8 . .
H24A C24 H24B 111.8 . .
N2 C25 C23 134.1(5) . .
N2 C25 C24 135.9(5) . .
C23 C25 C24 90.0(3) . .
N2 C25 C22 174.5(4) . .
C23 C25 C22 41.6(2) . .
C24 C25 C22 48.4(3) . .
C31 C26 C27 118.7(6) . .
C31 C26 C23 121.5(5) . .
C27 C26 C23 119.8(5) . .
C28 C27 C26 120.2(7) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C29 C28 C27 121.0(7) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C28 C29 C30 120.1(7) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 119.3(7) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
C30 C31 C26 120.5(7) . .
C30 C31 H31 119.7 . .
C26 C31 H31 119.7 . .
C25 N2 C32 114.6(5) . .
N2 C32 S1 109.8(4) . .
N2 C32 H32A 109.7 . .
S1 C32 H32A 109.7 . .
N2 C32 H32B 109.7 . .
S1 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
O2 S1 O1 118.2(3) . .
O2 S1 C33 107.7(3) . .
O1 S1 C33 109.5(3) . .
O2 S1 C32 109.6(3) . .
O1 S1 C32 106.3(3) . .
C33 S1 C32 104.7(3) . .
C34 C33 C38 120.4(6) . .
C34 C33 S1 120.0(5) . .
C38 C33 S1 119.5(5) . .
C33 C34 C35 118.9(8) . .
C33 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
C36 C35 C34 121.7(8) . .
C36 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
C37 C36 C35 117.2(8) . .
C37 C36 C39 120.6(9) . .
C35 C36 C39 122.2(9) . .
C36 C37 C38 122.9(8) . .
C36 C37 H37 118.6 . .
C38 C37 H37 118.6 . .
C33 C38 C37 118.8(7) . .
C33 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
Cl3 C40 Cl2 111.1(4) . .
Cl3 C40 H40A 109.4 . .
Cl2 C40 H40A 109.4 . .
Cl3 C40 H40B 109.4 . .
Cl2 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
Cl4 C41 Cl4 116.4(8) . 2_757
Cl4 C41 H41 108.62(13) . .
Cl4 C41 H41 108.68(14) 2_757 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C22 1.977(4) .
Pd1 N1 2.146(3) .
Pd1 P1 2.2097(10) .
Pd1 Cl1 2.3593(10) .
N1 C1 1.306(6) .
N1 C5 1.388(6) .
C1 C2 1.406(7) .
C1 H1 0.9300 .
C2 C3 1.356(8) .
C2 H2 0.9300 .
C3 C4 1.404(8) .
C3 H3 0.9300 .
C4 C9 1.411(7) .
C4 C5 1.416(6) .
C5 C6 1.403(7) .
C6 C7 1.385(7) .
C6 P1 1.817(4) .
C7 C8 1.402(8) .
C7 H7 0.9300 .
C8 C9 1.351(8) .
C8 H8 0.9300 .
C9 H9 0.9300 .
P1 C10 1.809(5) .
P1 C16 1.809(6) .
C10 C11 1.382(8) .
C10 C15 1.385(8) .
C11 C12 1.372(9) .
C11 H11 0.9300 .
C12 C13 1.352(13) .
C12 H12 0.9300 .
C13 C14 1.370(13) .
C13 H13 0.9300 .
C14 C15 1.392(11) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.380(7) .
C16 C21 1.402(7) .
C17 C18 1.390(9) .
C17 H17 0.9300 .
C18 C19 1.375(11) .
C18 H18 0.9300 .
C19 C20 1.358(11) .
C19 H19 0.9300 .
C20 C21 1.381(10) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.351(6) .
C22 C24 1.533(7) .
C22 C25 2.035(6) .
C23 C26 1.461(7) .
C23 C25 1.468(7) .
C24 C25 1.530(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N2 1.268(6) .
C26 C31 1.386(8) .
C26 C27 1.400(7) .
C27 C28 1.359(10) .
C27 H27 0.9300 .
C28 C29 1.358(12) .
C28 H28 0.9300 .
C29 C30 1.392(12) .
C29 H29 0.9300 .
C30 C31 1.378(9) .
C30 H30 0.9300 .
C31 H31 0.9300 .
N2 C32 1.456(7) .
C32 S1 1.789(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
S1 O2 1.440(5) .
S1 O1 1.445(6) .
S1 C33 1.757(6) .
C33 C34 1.358(9) .
C33 C38 1.358(9) .
C34 C35 1.396(11) .
C34 H34 0.9300 .
C35 C36 1.369(12) .
C35 H35 0.9300 .
C36 C37 1.339(11) .
C36 C39 1.531(10) .
C37 C38 1.387(11) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 Cl3 1.740(8) .
C40 Cl2 1.743(8) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
Cl4 C41 1.694(7) .
C41 Cl4 1.694(7) 2_757
C41 H41 0.984(8) .
