#------------------------------------------------------------------------------
#$Date: 2019-11-25 16:49:57 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/10/4131064.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_4131064
loop_
_publ_author_name
'Mikherdov, Alexander S.'
'Kinzhalov, Mikhail A.'
'Novikov, Alexander S.'
'Boyarskiy, Vadim P.'
'Boyarskaya, Irina A.'
'Dar'in, Dmitry V.'
'Starova, Galina L.'
'Kukushkin, Vadim Yu'
_publ_section_title
;
 Difference in Energy between Two Distinct Types of Chalcogen Bonds Drives
 Regioisomerization of Binuclear (Diaminocarbene)PdII
 Complexes.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14129
_journal_page_last               14137
_journal_paper_doi               10.1021/jacs.6b09133
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         '2(C44 H41 Cl2 N7 Pd2 S), 0.5(C4 O2)'
_chemical_formula_sum            'C90 H82 Cl4 N14 O Pd4 S2'
_chemical_formula_weight         2007.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-10-16
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.916(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7979(6)
_cell_length_b                   20.6001(10)
_cell_length_c                   15.3163(7)
_cell_measurement_reflns_used    10291
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1220
_cell_measurement_theta_min      3.1140
_cell_volume                     4343.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0339  -99.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00  -15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0339  -57.0000   60.0000 72

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00    0.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0339  -99.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -86.00   26.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0339  -19.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega   20.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0339   77.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega  -77.00  -50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0339 -178.0000 -120.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0271459000
_diffrn_orient_matrix_UB_12      0.0113071000
_diffrn_orient_matrix_UB_13      -0.0379465000
_diffrn_orient_matrix_UB_21      0.0436177000
_diffrn_orient_matrix_UB_22      0.0042308000
_diffrn_orient_matrix_UB_23      -0.0213536000
_diffrn_orient_matrix_UB_31      -0.0037418000
_diffrn_orient_matrix_UB_32      -0.0322569000
_diffrn_orient_matrix_UB_33      -0.0160700000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26140
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.67
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.119
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0301P)²+10.9735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                8482
_reflns_number_total             9729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b09133_si_002.cif
_cod_data_source_block           kr9
_cod_database_code               4131064
_chemical_oxdiff_formula         'c40 h38 n4 s1 pd1 cl2'
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
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
Pd1 Pd 0.761129(15) 0.110529(11) 0.485327(14) 0.00949(6) Uani 1 1 d .
Pd2 Pd 1.052995(15) 0.127515(11) 0.672553(14) 0.00933(6) Uani 1 1 d .
S1 S 0.82736(5) 0.04725(4) 0.75823(5) 0.01334(15) Uani 1 1 d .
Cl1 Cl 0.59855(5) 0.09154(4) 0.44559(5) 0.01742(16) Uani 1 1 d .
Cl2 Cl 1.03977(5) 0.07750(4) 0.81107(5) 0.01571(15) Uani 1 1 d .
N3 N 0.91598(17) 0.10670(12) 0.62005(16) 0.0100(5) Uani 1 1 d .
N2 N 0.75505(17) 0.07474(12) 0.60679(16) 0.0116(5) Uani 1 1 d .
N1 N 0.67989(18) 0.04552(13) 0.64539(17) 0.0133(5) Uani 1 1 d .
N5 N 1.13456(18) 0.17889(12) 0.50851(16) 0.0122(5) Uani 1 1 d .
C9 C 0.8976(2) 0.12556(14) 0.53567(19) 0.0104(6) Uani 1 1 d .
N6 N 0.75122(18) 0.15879(13) 0.29490(16) 0.0136(5) Uani 1 1 d .
C11 C 0.7656(2) 0.14354(15) 0.3668(2) 0.0128(6) Uani 1 1 d .
C10 C 1.0657(2) 0.15911(14) 0.55144(19) 0.0106(6) Uani 1 1 d .
C12 C 1.1769(2) 0.16094(15) 0.7217(2) 0.0144(6) Uani 1 1 d .
N4 N 0.97317(17) 0.15204(12) 0.49946(16) 0.0097(5) Uani 1 1 d .
N7 N 1.24058(19) 0.18161(14) 0.76480(17) 0.0167(6) Uani 1 1 d .
C1 C 0.8369(2) 0.07952(14) 0.65524(19) 0.0110(6) Uani 1 1 d .
C42 C 1.3933(2) 0.16273(17) 0.8438(2) 0.0181(7) Uani 1 1 d .
C30 C 1.2650(2) 0.24937(16) 0.5648(2) 0.0157(6) Uani 1 1 d .
C29 C 1.2309(2) 0.18649(16) 0.54522(19) 0.0127(6) Uani 1 1 d .
C3 C 0.6417(2) -0.00628(15) 0.7811(2) 0.0150(6) Uani 1 1 d .
C4 C 0.5606(2) -0.03831(16) 0.7425(2) 0.0173(7) Uani 1 1 d .
H4 H 0.5475 -0.0367 0.6822 0.021 Uiso 1 1 calc R
C21 C 0.9715(2) 0.16793(15) 0.40740(19) 0.0116(6) Uani 1 1 d .
C26 C 0.9560(2) 0.23249(16) 0.3820(2) 0.0143(6) Uani 1 1 d .
C43 C 1.2427(2) 0.31741(18) 0.8007(2) 0.0225(7) Uani 1 1 d .
H43A H 1.1879 0.3095 0.8345 0.034 Uiso 1 1 calc R
H43B H 1.2248 0.3093 0.7400 0.034 Uiso 1 1 calc R
H43C H 1.2631 0.3617 0.8081 0.034 Uiso 1 1 calc R
C22 C 0.9886(2) 0.11841(16) 0.3493(2) 0.0145(6) Uani 1 1 d .
C17 C 0.6843(2) 0.24930(19) 0.0955(2) 0.0248(8) Uani 1 1 d .
H17 H 0.6630 0.2904 0.0777 0.030 Uiso 1 1 calc R
C2 C 0.7067(2) 0.02836(15) 0.7244(2) 0.0135(6) Uani 1 1 d .
C34 C 1.2919(2) 0.13237(16) 0.5549(2) 0.0162(6) Uani 1 1 d .
C13 C 0.7325(2) 0.17375(16) 0.20646(19) 0.0144(6) Uani 1 1 d .
C39 C 1.4073(2) 0.29629(17) 0.8774(2) 0.0184(7) Uani 1 1 d .
H39 H 1.4134 0.3405 0.8886 0.022 Uiso 1 1 calc R
C23 C 0.9902(2) 0.13473(18) 0.2608(2) 0.0208(7) Uani 1 1 d .
H23 H 1.0020 0.1026 0.2201 0.025 Uiso 1 1 calc R
C14 C 0.7440(2) 0.12398(17) 0.1458(2) 0.0187(7) Uani 1 1 d .
C16 C 0.6978(2) 0.2025(2) 0.0338(2) 0.0284(9) Uani 1 1 d .
H16 H 0.6872 0.2127 -0.0252 0.034 Uiso 1 1 calc R
C25 C 0.9567(2) 0.24596(18) 0.2929(2) 0.0211(7) Uani 1 1 d .
H25 H 0.9450 0.2881 0.2733 0.025 Uiso 1 1 calc R
C37 C 1.3212(2) 0.20638(17) 0.8146(2) 0.0160(6) Uani 1 1 d .
C5 C 0.4998(2) -0.07247(17) 0.7939(2) 0.0237(7) Uani 1 1 d .
H5 H 0.4458 -0.0938 0.7679 0.028 Uiso 1 1 calc R
C24 C 0.9745(2) 0.19790(19) 0.2330(2) 0.0239(8) Uani 1 1 d .
H24 H 0.9758 0.2081 0.1739 0.029 Uiso 1 1 calc R
C7 C 0.5983(3) -0.0436(2) 0.9226(2) 0.0284(8) Uani 1 1 d .
H7 H 0.6106 -0.0451 0.9830 0.034 Uiso 1 1 calc R
C6 C 0.5186(3) -0.07511(18) 0.8839(3) 0.0265(8) Uani 1 1 d .
H6 H 0.4773 -0.0982 0.9181 0.032 Uiso 1 1 calc R
C40 C 1.4804(2) 0.25470(17) 0.9072(2) 0.0202(7) Uani 1 1 d .
H40 H 1.5352 0.2712 0.9382 0.024 Uiso 1 1 calc R
C18 C 0.7021(2) 0.23623(16) 0.1845(2) 0.0175(7) Uani 1 1 d .
C31 C 1.3591(2) 0.25619(18) 0.6007(2) 0.0205(7) Uani 1 1 d .
H31 H 1.3822 0.2972 0.6163 0.025 Uiso 1 1 calc R
C27 C 1.0017(3) 0.04931(16) 0.3790(2) 0.0209(7) Uani 1 1 d .
H27A H 1.0574 0.0463 0.4199 0.031 Uiso 1 1 calc R
H27B H 1.0110 0.0221 0.3294 0.031 Uiso 1 1 calc R
H27C H 0.9449 0.0354 0.4068 0.031 Uiso 1 1 calc R
C20 C 0.6885(3) 0.28622(17) 0.2535(2) 0.0253(8) Uani 1 1 d .
H20A H 0.6671 0.3262 0.2263 0.038 Uiso 1 1 calc R
H20B H 0.7491 0.2932 0.2869 0.038 Uiso 1 1 calc R
H20C H 0.6407 0.2713 0.2916 0.038 Uiso 1 1 calc R
C15 C 0.7268(2) 0.1406(2) 0.0576(2) 0.0258(8) Uani 1 1 d .
H15 H 0.7349 0.1095 0.0146 0.031 Uiso 1 1 calc R
C32 C 1.4193(2) 0.20283(19) 0.6136(2) 0.0231(8) Uani 1 1 d .
H32 H 1.4822 0.2083 0.6386 0.028 Uiso 1 1 calc R
C38 C 1.3248(2) 0.27305(16) 0.8311(2) 0.0161(6) Uani 1 1 d .
C33 C 1.3868(2) 0.14189(18) 0.5898(2) 0.0217(7) Uani 1 1 d .
H33 H 1.4286 0.1066 0.5970 0.026 Uiso 1 1 calc R
C41 C 1.4735(2) 0.18829(17) 0.8914(2) 0.0198(7) Uani 1 1 d .
H41 H 1.5230 0.1608 0.9129 0.024 Uiso 1 1 calc R
C36 C 1.2563(3) 0.06572(17) 0.5281(3) 0.0254(8) Uani 1 1 d .
H36A H 1.2091 0.0514 0.5671 0.038 Uiso 1 1 calc R
H36B H 1.3100 0.0360 0.5307 0.038 Uiso 1 1 calc R
H36C H 1.2271 0.0673 0.4694 0.038 Uiso 1 1 calc R
C35 C 1.1996(3) 0.30697(16) 0.5480(2) 0.0237(7) Uani 1 1 d .
H35A H 1.1763 0.3076 0.4875 0.036 Uiso 1 1 calc R
H35B H 1.2352 0.3461 0.5618 0.036 Uiso 1 1 calc R
H35C H 1.1455 0.3040 0.5841 0.036 Uiso 1 1 calc R
C19 C 0.7726(3) 0.05694(18) 0.1750(3) 0.0265(8) Uani 1 1 d .
H19A H 0.8347 0.0584 0.2074 0.040 Uiso 1 1 calc R
H19B H 0.7767 0.0295 0.1247 0.040 Uiso 1 1 calc R
H19C H 0.7249 0.0399 0.2116 0.040 Uiso 1 1 calc R
C8 C 0.6607(2) -0.00962(18) 0.8714(2) 0.0226(7) Uani 1 1 d .
H8 H 0.7152 0.0109 0.8977 0.027 Uiso 1 1 calc R
C44 C 1.3841(3) 0.09135(17) 0.8242(2) 0.0264(8) Uani 1 1 d .
H44A H 1.3248 0.0752 0.8454 0.040 Uiso 1 1 calc R
H44B H 1.4382 0.0686 0.8526 0.040 Uiso 1 1 calc R
H44C H 1.3834 0.0846 0.7622 0.040 Uiso 1 1 calc R
C28 C 0.9370(2) 0.28405(16) 0.4469(2) 0.0207(7) Uani 1 1 d .
H28A H 0.8827 0.2716 0.4793 0.031 Uiso 1 1 calc R
H28B H 0.9226 0.3242 0.4169 0.031 Uiso 1 1 calc R
H28C H 0.9934 0.2895 0.4865 0.031 Uiso 1 1 calc R
C45 C 1.0293(5) 0.0515(4) 1.0410(4) 0.0221(7) Uani 0.50 1 d P
O1 O 0.8718(4) 0.0394(2) 0.9747(3) 0.0221(7) Uani 0.50 1 d P
C46 C 0.9522(5) 0.0140(4) 0.9877(4) 0.0221(7) Uani 0.50 1 d P
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'
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'
O O 0.0106 0.0060 '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
N2 Pd1 Cl1 94.61(7) . .
N2 Pd1 C9 78.37(11) . .
C9 Pd1 Cl1 172.67(9) . .
C11 Pd1 Cl1 84.60(9) . .
C11 Pd1 N2 178.80(12) . .
C11 Pd1 C9 102.45(12) . .
N3 Pd2 Cl2 97.74(7) . .
C10 Pd2 Cl2 173.44(9) . .
C10 Pd2 N3 80.80(11) . .
C12 Pd2 Cl2 85.83(9) . .
C12 Pd2 N3 171.33(12) . .
C12 Pd2 C10 96.52(12) . .
C1 S1 C2 86.91(14) . .
C9 N3 Pd2 114.92(19) . .
C9 N3 C1 113.0(2) . .
C1 N3 Pd2 132.0(2) . .
N1 N2 Pd1 130.00(19) . .
C1 N2 Pd1 114.0(2) . .
C1 N2 N1 115.9(2) . .
C2 N1 N2 110.4(2) . .
C10 N5 C29 123.3(3) . .
N3 C9 Pd1 115.5(2) . .
N4 C9 Pd1 130.1(2) . .
N4 C9 N3 114.4(3) . .
C11 N6 C13 176.8(3) . .
N6 C11 Pd1 167.4(3) . .
N5 C10 Pd2 135.4(2) . .
N5 C10 N4 114.1(3) . .
N4 C10 Pd2 110.21(19) . .
N7 C12 Pd2 166.9(3) . .
C9 N4 C10 119.5(2) . .
C9 N4 C21 122.6(2) . .
C21 N4 C10 117.5(2) . .
C12 N7 C37 177.5(3) . .
N3 C1 S1 129.1(2) . .
N2 C1 S1 111.8(2) . .
N2 C1 N3 119.1(3) . .
C37 C42 C44 121.2(3) . .
C41 C42 C37 116.8(3) . .
C41 C42 C44 122.0(3) . .
C29 C30 C35 120.2(3) . .
C31 C30 C29 118.1(3) . .
C31 C30 C35 121.7(3) . .
C30 C29 N5 118.6(3) . .
C34 C29 N5 119.7(3) . .
C34 C29 C30 121.5(3) . .
C4 C3 C2 118.8(3) . .
C8 C3 C4 119.3(3) . .
C8 C3 C2 121.9(3) . .
C3 C4 H4 120.0 . .
C5 C4 C3 120.0(3) . .
C5 C4 H4 120.0 . .
C26 C21 N4 118.6(3) . .
C22 C21 N4 117.9(3) . .
C22 C21 C26 123.5(3) . .
C21 C26 C28 121.5(3) . .
C25 C26 C21 116.8(3) . .
C25 C26 C28 121.7(3) . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C38 C43 H43A 109.5 . .
C38 C43 H43B 109.5 . .
C38 C43 H43C 109.5 . .
C21 C22 C23 117.4(3) . .
C21 C22 C27 121.7(3) . .
C23 C22 C27 120.8(3) . .
C16 C17 H17 119.5 . .
C16 C17 C18 121.0(3) . .
C18 C17 H17 119.5 . .
N1 C2 S1 115.0(2) . .
N1 C2 C3 122.5(3) . .
C3 C2 S1 122.5(2) . .
C29 C34 C36 121.0(3) . .
C33 C34 C29 118.1(3) . .
C33 C34 C36 120.9(3) . .
N6 C13 C14 117.4(3) . .
C18 C13 N6 118.2(3) . .
C18 C13 C14 124.4(3) . .
C40 C39 H39 119.6 . .
C40 C39 C38 120.8(3) . .
C38 C39 H39 119.6 . .
C22 C23 H23 119.6 . .
C24 C23 C22 120.9(3) . .
C24 C23 H23 119.6 . .
C13 C14 C19 121.2(3) . .
C15 C14 C13 116.3(3) . .
C15 C14 C19 122.6(3) . .
C17 C16 H16 119.4 . .
C17 C16 C15 121.2(3) . .
C15 C16 H16 119.4 . .
C26 C25 H25 119.3 . .
C24 C25 C26 121.4(3) . .
C24 C25 H25 119.3 . .
C42 C37 N7 117.6(3) . .
C42 C37 C38 124.2(3) . .
C38 C37 N7 118.3(3) . .
C4 C5 H5 119.8 . .
C4 C5 C6 120.4(3) . .
C6 C5 H5 119.8 . .
C23 C24 C25 120.0(3) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C6 C7 H7 119.9 . .
C6 C7 C8 120.1(3) . .
C8 C7 H7 119.9 . .
C5 C6 H6 120.0 . .
C7 C6 C5 120.0(3) . .
C7 C6 H6 120.0 . .
C39 C40 H40 119.5 . .
C39 C40 C41 120.9(3) . .
C41 C40 H40 119.5 . .
C17 C18 C20 122.4(3) . .
C13 C18 C17 116.5(3) . .
C13 C18 C20 121.2(3) . .
C30 C31 H31 119.5 . .
C30 C31 C32 121.0(3) . .
C32 C31 H31 119.5 . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C14 C15 H15 119.7 . .
C16 C15 C14 120.6(4) . .
C16 C15 H15 119.7 . .
C31 C32 H32 119.8 . .
C33 C32 C31 120.3(3) . .
C33 C32 H32 119.8 . .
C39 C38 C43 121.6(3) . .
C39 C38 C37 116.8(3) . .
C37 C38 C43 121.7(3) . .
C34 C33 H33 119.6 . .
C32 C33 C34 120.7(3) . .
C32 C33 H33 119.6 . .
C42 C41 C40 120.5(3) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C3 C8 C7 120.2(3) . .
C3 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C46 C45 C46 59.4(6) 3_757 .
C45 C46 C45 120.6(6) 3_757 .
C45 C46 C46 62.5(6) 3_757 3_757
O1 C46 C45 117.6(7) . .
O1 C46 C45 121.5(7) . 3_757
O1 C46 C46 174.2(9) . 3_757
C46 C46 C45 58.2(5) 3_757 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 Cl1 2.3171(7) .
Pd1 N2 2.008(2) .
Pd1 C9 2.010(3) .
Pd1 C11 1.943(3) .
Pd2 Cl2 2.3766(8) .
Pd2 N3 2.049(2) .
Pd2 C10 1.985(3) .
Pd2 C12 1.946(3) .
S1 C1 1.725(3) .
S1 C2 1.753(3) .
N3 C9 1.357(4) .
N3 C1 1.369(4) .
N2 N1 1.368(3) .
N2 C1 1.313(4) .
N1 C2 1.291(4) .
N5 C10 1.259(4) .
N5 C29 1.416(4) .
C9 N4 1.331(4) .
N6 C11 1.150(4) .
N6 C13 1.396(4) .
C10 N4 1.466(4) .
C12 N7 1.145(4) .
N4 C21 1.446(4) .
N7 C37 1.401(4) .
C42 C37 1.392(5) .
C42 C41 1.386(4) .
C42 C44 1.504(5) .
C30 C29 1.404(4) .
C30 C31 1.381(4) .
C30 C35 1.502(5) .
C29 C34 1.398(4) .
C3 C4 1.395(4) .
C3 C2 1.475(4) .
C3 C8 1.391(4) .
C4 H4 0.9300 .
C4 C5 1.382(5) .
C21 C26 1.398(4) .
C21 C22 1.384(4) .
C26 C25 1.392(4) .
C26 C28 1.491(5) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C43 C38 1.504(5) .
C22 C23 1.399(4) .
C22 C27 1.502(5) .
C17 H17 0.9300 .
C17 C16 1.373(6) .
C17 C18 1.395(5) .
C34 C33 1.395(4) .
C34 C36 1.506(5) .
C13 C14 1.400(5) .
C13 C18 1.388(5) .
C39 H39 0.9300 .
C39 C40 1.377(5) .
C39 C38 1.385(4) .
C23 H23 0.9300 .
C23 C24 1.382(5) .
C14 C15 1.398(5) .
C14 C19 1.496(5) .
C16 H16 0.9300 .
C16 C15 1.378(6) .
C25 H25 0.9300 .
C25 C24 1.384(5) .
C37 C38 1.396(5) .
C5 H5 0.9300 .
C5 C6 1.385(5) .
C24 H24 0.9300 .
C7 H7 0.9300 .
C7 C6 1.376(5) .
C7 C8 1.392(5) .
C6 H6 0.9300 .
C40 H40 0.9300 .
C40 C41 1.391(5) .
C18 C20 1.497(5) .
C31 H31 0.9300 .
C31 C32 1.384(5) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C15 H15 0.9300 .
C32 H32 0.9300 .
C32 C33 1.374(5) .
C33 H33 0.9300 .
C41 H41 0.9300 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C8 H8 0.9300 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C45 C46 1.509(10) .
C45 C46 1.446(10) 3_757
O1 C46 1.231(8) .
C46 C45 1.446(10) 3_757
C46 C46 1.465(14) 3_757
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_1
_geom_torsion_site_symmetry_4
Pd1 N2 N1 C2 178.8(2) . .
Pd1 N2 C1 S1 -179.39(13) . .
Pd1 N2 C1 N3 -0.6(4) . .
Pd1 C9 N4 C10 178.4(2) . .
Pd1 C9 N4 C21 -8.6(4) . .
Pd2 N3 C9 Pd1 -176.40(12) . .
Pd2 N3 C9 N4 2.8(3) . .
Pd2 N3 C1 S1 -4.9(4) . .
Pd2 N3 C1 N2 176.5(2) . .
Pd2 C10 N4 C9 -1.8(3) . .
Pd2 C10 N4 C21 -175.2(2) . .
Pd2 C12 N7 C37 172(100) . .
Cl1 Pd1 N2 N1 4.3(3) . .
Cl1 Pd1 N2 C1 -177.0(2) . .
Cl1 Pd1 C9 N3 16.0(8) . .
Cl1 Pd1 C9 N4 -163.0(5) . .
Cl1 Pd1 C11 N6 -7.1(13) . .
Cl2 Pd2 N3 C9 -176.5(2) . .
Cl2 Pd2 N3 C1 6.7(3) . .
Cl2 Pd2 C10 N5 -93.9(8) . .
Cl2 Pd2 C10 N4 80.0(8) . .
Cl2 Pd2 C12 N7 -36.9(13) . .
N3 Pd2 C10 N5 -171.5(3) . .
N3 Pd2 C10 N4 2.42(19) . .
N3 Pd2 C12 N7 77.8(15) . .
N3 C9 N4 C10 -0.7(4) . .
N3 C9 N4 C21 172.3(3) . .
N2 Pd1 C9 N3 -1.0(2) . .
N2 Pd1 C9 N4 180.0(3) . .
N2 Pd1 C11 N6 42(6) . .
N2 N1 C2 S1 0.3(3) . .
N2 N1 C2 C3 -177.9(3) . .
N1 N2 C1 S1 -0.5(3) . .
N1 N2 C1 N3 178.3(3) . .
N5 C10 N4 C9 173.5(3) . .
N5 C10 N4 C21 0.2(4) . .
N5 C29 C34 C33 178.8(3) . .
N5 C29 C34 C36 -0.9(5) . .
C9 Pd1 N2 N1 -177.9(3) . .
C9 Pd1 N2 C1 0.8(2) . .
C9 Pd1 C11 N6 174.9(13) . .
C9 N3 C1 S1 178.3(2) . .
C9 N3 C1 N2 -0.3(4) . .
C9 N4 C21 C26 100.8(3) . .
C9 N4 C21 C22 -81.3(4) . .
N6 C13 C14 C15 -178.7(3) . .
N6 C13 C14 C19 1.7(4) . .
N6 C13 C18 C17 179.9(3) . .
N6 C13 C18 C20 -0.7(4) . .
C11 Pd1 N2 N1 -45(6) . .
C11 Pd1 N2 C1 134(5) . .
C11 Pd1 C9 N3 179.9(2) . .
C11 Pd1 C9 N4 0.9(3) . .
C11 N6 C13 C14 -26(6) . .
C11 N6 C13 C18 153(5) . .
C10 Pd2 N3 C9 -3.0(2) . .
C10 Pd2 N3 C1 -179.7(3) . .
C10 Pd2 C12 N7 149.3(13) . .
C10 N5 C29 C30 -104.0(4) . .
C10 N5 C29 C34 80.8(4) . .
C10 N4 C21 C26 -86.1(3) . .
C10 N4 C21 C22 91.8(3) . .
C12 Pd2 N3 C9 69.6(8) . .
C12 Pd2 N3 C1 -107.1(8) . .
C12 Pd2 C10 N5 16.8(3) . .
C12 Pd2 C10 N4 -169.3(2) . .
C12 N7 C37 C42 -69(8) . .
C12 N7 C37 C38 110(8) . .
N4 C21 C26 C25 178.8(3) . .
N4 C21 C26 C28 -2.7(4) . .
N4 C21 C22 C23 -177.8(3) . .
N4 C21 C22 C27 4.3(4) . .
N7 C37 C38 C43 3.1(5) . .
N7 C37 C38 C39 -177.4(3) . .
C1 S1 C2 N1 -0.5(3) . .
C1 S1 C2 C3 177.8(3) . .
C1 N3 C9 Pd1 1.0(3) . .
C1 N3 C9 N4 -179.8(3) . .
C1 N2 N1 C2 0.1(4) . .
C42 C37 C38 C43 -177.6(3) . .
C42 C37 C38 C39 1.8(5) . .
C30 C29 C34 C33 3.8(5) . .
C30 C29 C34 C36 -175.9(3) . .
C30 C31 C32 C33 0.9(5) . .
C29 N5 C10 Pd2 -3.5(5) . .
C29 N5 C10 N4 -177.3(3) . .
C29 C30 C31 C32 2.6(5) . .
C29 C34 C33 C32 -0.2(5) . .
C3 C4 C5 C6 0.1(5) . .
C4 C3 C2 S1 -158.8(2) . .
C4 C3 C2 N1 19.3(5) . .
C4 C3 C8 C7 -1.1(5) . .
C4 C5 C6 C7 -0.1(6) . .
C21 C26 C25 C24 -1.6(4) . .
C21 C22 C23 C24 -0.4(4) . .
C26 C21 C22 C23 -0.1(4) . .
C26 C21 C22 C27 -177.9(3) . .
C26 C25 C24 C23 1.2(5) . .
C22 C21 C26 C25 1.0(4) . .
C22 C21 C26 C28 179.5(3) . .
C22 C23 C24 C25 -0.1(5) . .
C17 C16 C15 C14 -0.5(5) . .
C2 S1 C1 N3 -178.1(3) . .
C2 S1 C1 N2 0.5(2) . .
C2 C3 C4 C5 178.4(3) . .
C2 C3 C8 C7 -179.0(3) . .
C13 N6 C11 Pd1 -56(6) . .
C13 C14 C15 C16 -1.5(5) . .
C39 C40 C41 C42 1.2(5) . .
C14 C13 C18 C17 -1.3(5) . .
C14 C13 C18 C20 178.1(3) . .
C16 C17 C18 C13 -0.8(5) . .
C16 C17 C18 C20 179.7(3) . .
C37 C42 C41 C40 -0.9(5) . .
C6 C7 C8 C3 1.2(6) . .
C40 C39 C38 C43 177.9(3) . .
C40 C39 C38 C37 -1.5(5) . .
C18 C17 C16 C15 1.8(5) . .
C18 C13 C14 C15 2.5(5) . .
C18 C13 C14 C19 -177.1(3) . .
C31 C30 C29 N5 179.9(3) . .
C31 C30 C29 C34 -5.0(5) . .
C31 C32 C33 C34 -2.1(5) . .
C27 C22 C23 C24 177.5(3) . .
C38 C39 C40 C41 0.1(5) . .
C41 C42 C37 N7 178.6(3) . .
C41 C42 C37 C38 -0.6(5) . .
C36 C34 C33 C32 179.5(3) . .
C35 C30 C29 N5 0.8(4) . .
C35 C30 C29 C34 175.9(3) . .
C35 C30 C31 C32 -178.3(3) . .
C19 C14 C15 C16 178.1(3) . .
C8 C3 C4 C5 0.5(5) . .
C8 C3 C2 S1 19.1(5) . .
C8 C3 C2 N1 -162.8(3) . .
C8 C7 C6 C5 -0.6(6) . .
C44 C42 C37 N7 -1.3(5) . .
C44 C42 C37 C38 179.5(3) . .
C44 C42 C41 C40 179.0(3) . .
C28 C26 C25 C24 179.9(3) . .
C46 C45 C46 C45 -0.001(1) 3_757 3_757
C46 C45 C46 O1 175.3(9) 3_757 .
