#------------------------------------------------------------------------------
#$Date: 2023-05-04 11:17:41 +0300 (Thu, 04 May 2023) $
#$Revision: 282985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/71/8107126.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_8107126
loop_
_publ_author_name
'Liu, Feng'
'Li, Guo-Xing'
_publ_section_title
;
 Crystal structure of
 dichlorido(1,3-bis(2,6-dimethyl-phenyl)-1H-3λ4-imidazol-2-yl)(isoquinolinyl)palladium(IV),
 C28H27Cl2N3Pd
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1145
_journal_page_last               1147
_journal_paper_doi               10.1515/ncrs-2016-0094
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C28 H27 Cl2 N3 Pd'
_chemical_formula_weight         582.83
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.8650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.7394(17)
_cell_length_b                   15.9451(11)
_cell_length_c                   27.4301(19)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.67
_cell_volume                     10298.7(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40064
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.8255
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.087
_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     621
_refine_ls_number_reflns         9545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0970P)²+2.8505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                8840
_reflns_number_total             9545
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            suppl_ncrs-2016-0094_suppl.cif
_cod_data_source_block           mo_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8107126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.459110(7) 0.760520(11) 0.077465(7) 0.01685(9) Uani 1 1 d . . .
Pd2 Pd 0.328109(7) 0.763580(11) 0.680928(7) 0.01838(9) Uani 1 1 d . . .
Cl1 Cl 0.38753(3) 0.78847(4) 0.00321(2) 0.03124(15) Uani 1 1 d . . .
Cl2 Cl 0.52997(3) 0.73020(5) 0.15176(3) 0.03362(17) Uani 1 1 d . . .
Cl3 Cl 0.29095(2) 0.64026(4) 0.64163(2) 0.02759(15) Uani 1 1 d . . .
Cl4 Cl 0.36369(2) 0.88587(4) 0.72354(2) 0.02639(14) Uani 1 1 d . . .
N1 N 0.38175(8) 0.80543(12) 0.13905(8) 0.0205(4) Uani 1 1 d . . .
N2 N 0.43160(8) 0.91079(12) 0.13062(8) 0.0220(4) Uani 1 1 d . . .
N3 N 0.50141(8) 0.68814(12) 0.03626(7) 0.0200(4) Uani 1 1 d . . .
N4 N 0.23438(8) 0.80530(13) 0.72509(8) 0.0226(4) Uani 1 1 d . . .
N5 N 0.20706(8) 0.81950(13) 0.64325(8) 0.0241(4) Uani 1 1 d . . .
N6 N 0.41070(9) 0.72993(12) 0.67796(9) 0.0242(5) Uani 1 1 d . . .
C1 C 0.42139(9) 0.82941(14) 0.11727(8) 0.0185(4) Uani 1 1 d . . .
C2 C 0.36769(11) 0.87117(16) 0.16599(10) 0.0272(5) Uani 1 1 d . . .
H2 H 0.3414 0.8698 0.1841 0.033 Uiso 1 1 calc R . .
C3 C 0.39889(10) 0.93643(16) 0.16103(10) 0.0272(5) Uani 1 1 d . . .
H3 H 0.3989 0.9894 0.1752 0.033 Uiso 1 1 calc R . .
C4 C 0.35214(10) 0.72536(15) 0.13024(10) 0.0207(5) Uani 1 1 d . . .
C5 C 0.30132(10) 0.72146(15) 0.09022(10) 0.0219(5) Uani 1 1 d . . .
C6 C 0.27456(10) 0.64325(15) 0.08060(10) 0.0267(5) Uani 1 1 d . . .
H6 H 0.2411 0.6378 0.0536 0.032 Uiso 1 1 calc R . .
C7 C 0.29653(10) 0.57444(16) 0.11000(10) 0.0290(6) Uani 1 1 d . . .
H7 H 0.2788 0.5226 0.1022 0.035 Uiso 1 1 calc R . .
C8 C 0.34527(10) 0.58254(15) 0.15140(11) 0.0288(6) Uani 1 1 d . . .
H8 H 0.3588 0.5363 0.1722 0.035 Uiso 1 1 calc R . .
C9 C 0.37439(10) 0.65816(15) 0.16262(10) 0.0242(5) Uani 1 1 d . . .
C10 C 0.27525(11) 0.79831(16) 0.06047(10) 0.0284(5) Uani 1 1 d . . .
H10A H 0.2383 0.7848 0.0378 0.043 Uiso 1 1 calc R . .
H10B H 0.2990 0.8178 0.0409 0.043 Uiso 1 1 calc R . .
H10C H 0.2719 0.8415 0.0838 0.043 Uiso 1 1 calc R . .
C11 C 0.42575(11) 0.66875(18) 0.20889(11) 0.0346(6) Uani 1 1 d . . .
H11A H 0.4591 0.6731 0.1982 0.052 Uiso 1 1 calc R . .
H11B H 0.4292 0.6211 0.2310 0.052 Uiso 1 1 calc R . .
H11C H 0.4217 0.7187 0.2269 0.052 Uiso 1 1 calc R . .
C12 C 0.46810(10) 0.96579(14) 0.11335(9) 0.0241(5) Uani 1 1 d . . .
C13 C 0.44496(11) 1.00687(16) 0.06628(10) 0.0291(5) Uani 1 1 d . . .
C14 C 0.48116(13) 1.05694(17) 0.04886(11) 0.0371(6) Uani 1 1 d . . .
H14 H 0.4675 1.0838 0.0174 0.044 Uiso 1 1 calc R . .
C15 C 0.53688(13) 1.0671(2) 0.07758(13) 0.0447(7) Uani 1 1 d . . .
H15 H 0.5607 1.0996 0.0648 0.054 Uiso 1 1 calc R . .
C16 C 0.55805(12) 1.03052(19) 0.12466(13) 0.0449(7) Uani 1 1 d . . .
H16 H 0.5955 1.0406 0.1441 0.054 Uiso 1 1 calc R . .
C17 C 0.52407(11) 0.97784(17) 0.14412(10) 0.0328(6) Uani 1 1 d . . .
C18 C 0.38311(12) 0.99943(18) 0.03574(12) 0.0398(7) Uani 1 1 d . . .
H18A H 0.3606 1.0308 0.0523 0.060 Uiso 1 1 calc R . .
H18B H 0.3720 0.9415 0.0336 0.060 Uiso 1 1 calc R . .
H18C H 0.3773 1.0212 0.0019 0.060 Uiso 1 1 calc R . .
C19 C 0.54712(13) 0.9394(2) 0.19663(12) 0.0484(8) Uani 1 1 d . . .
H19A H 0.5362 0.9732 0.2210 0.073 Uiso 1 1 calc R . .
H19B H 0.5878 0.9368 0.2061 0.073 Uiso 1 1 calc R . .
H19C H 0.5321 0.8839 0.1963 0.073 Uiso 1 1 calc R . .
C20 C 0.50519(10) 0.71469(15) -0.01028(10) 0.0235(5) Uani 1 1 d . . .
H20 H 0.4880 0.7652 -0.0235 0.028 Uiso 1 1 calc R . .
C21 C 0.53265(10) 0.67089(16) -0.03785(9) 0.0253(5) Uani 1 1 d . . .
H21 H 0.5346 0.6921 -0.0688 0.030 Uiso 1 1 calc R . .
C22 C 0.55837(9) 0.59299(15) -0.01965(9) 0.0223(5) Uani 1 1 d . . .
C23 C 0.58718(10) 0.54188(16) -0.04546(10) 0.0289(5) Uani 1 1 d . . .
H23 H 0.5907 0.5594 -0.0767 0.035 Uiso 1 1 calc R . .
C24 C 0.60997(11) 0.46692(16) -0.02512(11) 0.0307(6) Uani 1 1 d . . .
H24 H 0.6280 0.4333 -0.0431 0.037 Uiso 1 1 calc R . .
C25 C 0.60650(10) 0.43994(16) 0.02248(10) 0.0295(5) Uani 1 1 d . . .
H25 H 0.6225 0.3889 0.0359 0.035 Uiso 1 1 calc R . .
C26 C 0.57983(10) 0.48784(15) 0.04919(10) 0.0261(5) Uani 1 1 d . . .
H26 H 0.5780 0.4698 0.0809 0.031 Uiso 1 1 calc R . .
C27 C 0.55491(9) 0.56495(14) 0.02868(9) 0.0211(5) Uani 1 1 d . . .
C28 C 0.52563(9) 0.61564(14) 0.05427(9) 0.0211(5) Uani 1 1 d . . .
H28 H 0.5231 0.5972 0.0857 0.025 Uiso 1 1 calc R . .
C29 C 0.25216(9) 0.79640(14) 0.68308(9) 0.0204(5) Uani 1 1 d . . .
C30 C 0.17859(10) 0.83349(19) 0.71118(11) 0.0346(6) Uani 1 1 d . . .
H30 H 0.1572 0.8443 0.7331 0.041 Uiso 1 1 calc R . .
C31 C 0.16147(10) 0.84212(19) 0.65991(10) 0.0335(6) Uani 1 1 d . . .
H31 H 0.1259 0.8598 0.6395 0.040 Uiso 1 1 calc R . .
C32 C 0.26512(10) 0.78183(16) 0.77674(10) 0.0221(5) Uani 1 1 d . . .
C33 C 0.28907(10) 0.84458(15) 0.81256(10) 0.0238(5) Uani 1 1 d . . .
C34 C 0.31916(10) 0.81904(17) 0.86167(10) 0.0288(5) Uani 1 1 d . . .
H34 H 0.3364 0.8590 0.8862 0.035 Uiso 1 1 calc R . .
C35 C 0.32392(13) 0.73535(17) 0.87480(12) 0.0334(6) Uani 1 1 d . . .
H35 H 0.3459 0.7194 0.9075 0.040 Uiso 1 1 calc R . .
C36 C 0.29650(12) 0.67525(17) 0.84006(11) 0.0333(6) Uani 1 1 d . . .
H36 H 0.2980 0.6194 0.8501 0.040 Uiso 1 1 calc R . .
C37 C 0.26647(11) 0.69737(15) 0.78971(10) 0.0270(5) Uani 1 1 d . . .
C38 C 0.28045(11) 0.93603(15) 0.79949(11) 0.0310(6) Uani 1 1 d . . .
H38A H 0.3009 0.9690 0.8286 0.046 Uiso 1 1 calc R . .
H38B H 0.2407 0.9492 0.7904 0.046 Uiso 1 1 calc R . .
H38C H 0.2942 0.9484 0.7711 0.046 Uiso 1 1 calc R . .
C39 C 0.23604(14) 0.63211(18) 0.75201(12) 0.0435(7) Uani 1 1 d . . .
H39A H 0.1981 0.6508 0.7348 0.065 Uiso 1 1 calc R . .
H39B H 0.2347 0.5806 0.7697 0.065 Uiso 1 1 calc R . .
H39C H 0.2559 0.6231 0.7274 0.065 Uiso 1 1 calc R . .
C40 C 0.20230(9) 0.81445(16) 0.58928(9) 0.0253(5) Uani 1 1 d . . .
C41 C 0.17134(12) 0.74774(17) 0.56115(12) 0.0312(6) Uani 1 1 d . . .
C42 C 0.16627(13) 0.7445(2) 0.50941(12) 0.0400(7) Uani 1 1 d . . .
H42 H 0.1462 0.7007 0.4895 0.048 Uiso 1 1 calc R . .
C43 C 0.19056(13) 0.8055(2) 0.48698(11) 0.0434(8) Uani 1 1 d . . .
H43 H 0.1874 0.8016 0.4524 0.052 Uiso 1 1 calc R . .
C44 C 0.21932(12) 0.8720(2) 0.51535(11) 0.0404(7) Uani 1 1 d . . .
H44 H 0.2348 0.9131 0.4995 0.049 Uiso 1 1 calc R . .
C45 C 0.22555(10) 0.87858(17) 0.56745(10) 0.0302(6) Uani 1 1 d . . .
C46 C 0.14431(12) 0.68169(19) 0.58547(12) 0.0416(7) Uani 1 1 d . . .
H46A H 0.1705 0.6653 0.6178 0.062 Uiso 1 1 calc R . .
H46B H 0.1347 0.6338 0.5633 0.062 Uiso 1 1 calc R . .
H46C H 0.1105 0.7040 0.5908 0.062 Uiso 1 1 calc R . .
C47 C 0.25472(13) 0.95241(19) 0.59853(13) 0.0435(7) Uani 1 1 d . . .
H47A H 0.2317 0.9737 0.6183 0.065 Uiso 1 1 calc R . .
H47B H 0.2601 0.9955 0.5760 0.065 Uiso 1 1 calc R . .
H47C H 0.2909 0.9352 0.6211 0.065 Uiso 1 1 calc R . .
C48 C 0.45050(11) 0.79070(17) 0.67788(11) 0.0316(6) Uani 1 1 d . . .
H48 H 0.4391 0.8465 0.6745 0.038 Uiso 1 1 calc R . .
C49 C 0.50545(13) 0.77251(18) 0.68259(13) 0.0353(7) Uani 1 1 d . . .
H49 H 0.5311 0.8155 0.6832 0.042 Uiso 1 1 calc R . .
C50 C 0.52355(10) 0.68830(17) 0.68655(9) 0.0265(5) Uani 1 1 d . . .
C51 C 0.58043(11) 0.66335(19) 0.69259(11) 0.0347(6) Uani 1 1 d . . .
H51 H 0.6084 0.7036 0.6951 0.042 Uiso 1 1 calc R . .
C52 C 0.59394(11) 0.5795(2) 0.69470(11) 0.0370(6) Uani 1 1 d . . .
H52 H 0.6312 0.5635 0.6989 0.044 Uiso 1 1 calc R . .
C53 C 0.55207(11) 0.51690(19) 0.69065(10) 0.0341(6) Uani 1 1 d . . .
H53 H 0.5618 0.4604 0.6919 0.041 Uiso 1 1 calc R . .
C54 C 0.49747(11) 0.53995(17) 0.68497(10) 0.0298(5) Uani 1 1 d . . .
H54 H 0.4699 0.4989 0.6818 0.036 Uiso 1 1 calc R . .
C55 C 0.48224(10) 0.62540(15) 0.68380(9) 0.0234(5) Uani 1 1 d . . .
C56 C 0.42653(10) 0.65107(15) 0.68004(9) 0.0235(5) Uani 1 1 d . . .
H56 H 0.3996 0.6099 0.6790 0.028 Uiso 1 1 calc R . .
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'
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
C1 Pd1 N3 178.50(8) . .
C1 Pd1 Cl2 89.31(6) . .
N3 Pd1 Cl2 89.49(6) . .
C1 Pd1 Cl1 90.91(6) . .
N3 Pd1 Cl1 90.30(5) . .
Cl2 Pd1 Cl1 178.95(3) . .
C29 Pd2 N6 179.02(9) . .
C29 Pd2 Cl3 89.62(7) . .
N6 Pd2 Cl3 90.97(6) . .
C29 Pd2 Cl4 88.82(7) . .
N6 Pd2 Cl4 90.62(6) . .
Cl3 Pd2 Cl4 177.25(2) . .
C1 N1 C2 110.90(19) . .
C1 N1 C4 124.88(19) . .
C2 N1 C4 123.77(19) . .
C1 N2 C3 110.51(19) . .
C1 N2 C12 125.46(19) . .
C3 N2 C12 123.9(2) . .
C28 N3 C20 117.6(2) . .
C28 N3 Pd1 121.35(16) . .
C20 N3 Pd1 121.09(15) . .
C29 N4 C30 110.7(2) . .
C29 N4 C32 126.65(19) . .
C30 N4 C32 122.4(2) . .
C29 N5 C31 110.9(2) . .
C29 N5 C40 126.75(19) . .
C31 N5 C40 122.0(2) . .
C56 N6 C48 117.9(2) . .
C56 N6 Pd2 120.96(16) . .
C48 N6 Pd2 120.92(16) . .
N1 C1 N2 104.64(19) . .
N1 C1 Pd1 128.17(17) . .
N2 C1 Pd1 127.14(16) . .
C3 C2 N1 106.8(2) . .
C3 C2 H2 126.6 . .
N1 C2 H2 126.6 . .
C2 C3 N2 107.1(2) . .
C2 C3 H3 126.4 . .
N2 C3 H3 126.4 . .
C9 C4 C5 123.5(2) . .
C9 C4 N1 119.3(2) . .
C5 C4 N1 117.2(2) . .
C4 C5 C6 116.7(2) . .
C4 C5 C10 121.6(2) . .
C6 C5 C10 121.7(2) . .
C7 C6 C5 121.5(2) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C8 119.7(2) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C7 C8 C9 121.6(2) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C8 C9 C4 116.7(2) . .
C8 C9 C11 122.0(2) . .
C4 C9 C11 121.2(2) . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C17 C12 C13 122.7(2) . .
C17 C12 N2 119.4(2) . .
C13 C12 N2 117.8(2) . .
C14 C13 C12 117.4(2) . .
C14 C13 C18 120.4(2) . .
C12 C13 C18 122.2(2) . .
C15 C14 C13 120.7(3) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C16 C15 C14 121.2(3) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C17 120.9(3) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C12 C17 C16 116.8(2) . .
C12 C17 C19 122.4(2) . .
C16 C17 C19 120.8(2) . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 N3 123.2(2) . .
C21 C20 H20 118.4 . .
N3 C20 H20 118.4 . .
C20 C21 C22 120.2(2) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 125.0(2) . .
C23 C22 C27 118.0(2) . .
C21 C22 C27 117.0(2) . .
C24 C23 C22 120.7(2) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 120.9(2) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C26 C25 C24 120.5(2) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 119.9(2) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C28 C27 C26 122.0(2) . .
C28 C27 C22 118.0(2) . .
C26 C27 C22 120.0(2) . .
N3 C28 C27 123.9(2) . .
N3 C28 H28 118.1 . .
C27 C28 H28 118.1 . .
N5 C29 N4 104.78(19) . .
N5 C29 Pd2 127.37(17) . .
N4 C29 Pd2 127.76(17) . .
C31 C30 N4 106.7(2) . .
C31 C30 H30 126.6 . .
N4 C30 H30 126.6 . .
C30 C31 N5 106.9(2) . .
C30 C31 H31 126.6 . .
N5 C31 H31 126.6 . .
C37 C32 C33 122.7(2) . .
C37 C32 N4 117.9(2) . .
C33 C32 N4 119.2(2) . .
C34 C33 C32 117.2(2) . .
C34 C33 C38 120.8(2) . .
C32 C33 C38 121.9(2) . .
C35 C34 C33 121.1(2) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C36 C35 C34 120.6(3) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 C37 120.6(2) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C32 C37 C36 117.4(2) . .
C32 C37 C39 121.9(2) . .
C36 C37 C39 120.6(2) . .
C33 C38 H38A 109.5 . .
C33 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C33 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C45 C40 C41 123.3(2) . .
C45 C40 N5 118.8(2) . .
C41 C40 N5 117.7(2) . .
C42 C41 C40 117.1(3) . .
C42 C41 C46 120.9(3) . .
C40 C41 C46 122.0(3) . .
C43 C42 C41 120.9(3) . .
C43 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
C44 C43 C42 120.7(3) . .
C44 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C43 C44 C45 120.8(3) . .
C43 C44 H44 119.6 . .
C45 C44 H44 119.6 . .
C44 C45 C40 117.1(3) . .
C44 C45 C47 121.6(3) . .
C40 C45 C47 121.4(2) . .
C41 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C41 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C49 C48 N6 122.9(3) . .
C49 C48 H48 118.5 . .
N6 C48 H48 118.5 . .
C48 C49 C50 119.8(3) . .
C48 C49 H49 120.1 . .
C50 C49 H49 120.1 . .
C49 C50 C55 117.6(2) . .
C49 C50 C51 123.7(2) . .
C55 C50 C51 118.7(2) . .
C52 C51 C50 119.7(3) . .
C52 C51 H51 120.1 . .
C50 C51 H51 120.1 . .
C51 C52 C53 121.2(2) . .
C51 C52 H52 119.4 . .
C53 C52 H52 119.4 . .
C54 C53 C52 119.6(3) . .
C54 C53 H53 120.2 . .
C52 C53 H53 120.2 . .
C53 C54 C55 120.8(3) . .
C53 C54 H54 119.6 . .
C55 C54 H54 119.6 . .
C56 C55 C54 122.0(2) . .
C56 C55 C50 118.1(2) . .
C54 C55 C50 119.9(2) . .
N6 C56 C55 123.5(2) . .
N6 C56 H56 118.2 . .
C55 C56 H56 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 1.974(2) .
Pd1 N3 2.1048(19) .
Pd1 Cl2 2.2952(7) .
Pd1 Cl1 2.2955(6) .
Pd2 C29 1.969(2) .
Pd2 N6 2.138(2) .
Pd2 Cl3 2.2946(6) .
Pd2 Cl4 2.3048(6) .
N1 C1 1.351(3) .
N1 C2 1.387(3) .
N1 C4 1.455(3) .
N2 C1 1.351(3) .
N2 C3 1.390(3) .
N2 C12 1.439(3) .
N3 C28 1.326(3) .
N3 C20 1.375(3) .
N4 C29 1.361(3) .
N4 C30 1.389(3) .
N4 C32 1.437(3) .
N5 C29 1.351(3) .
N5 C31 1.388(3) .
N5 C40 1.451(3) .
N6 C56 1.313(3) .
N6 C48 1.382(3) .
C2 C3 1.327(4) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.393(3) .
C4 C5 1.394(4) .
C5 C6 1.398(3) .
C5 C10 1.504(3) .
C6 C7 1.371(4) .
C6 H6 0.9300 .
C7 C8 1.386(4) .
C7 H7 0.9300 .
C8 C9 1.390(4) .
C8 H8 0.9300 .
C9 C11 1.505(4) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C17 1.396(3) .
C12 C13 1.404(4) .
C13 C14 1.389(4) .
C13 C18 1.507(4) .
C14 C15 1.371(4) .
C14 H14 0.9300 .
C15 C16 1.367(4) .
C15 H15 0.9300 .
C16 C17 1.404(4) .
C16 H16 0.9300 .
C17 C19 1.507(4) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.355(3) .
C20 H20 0.9300 .
C21 C22 1.415(3) .
C21 H21 0.9300 .
C22 C23 1.408(3) .
C22 C27 1.426(3) .
C23 C24 1.366(4) .
C23 H23 0.9300 .
C24 C25 1.402(4) .
C24 H24 0.9300 .
C25 C26 1.361(4) .
C25 H25 0.9300 .
C26 C27 1.413(3) .
C26 H26 0.9300 .
C27 C28 1.408(3) .
C28 H28 0.9300 .
C30 C31 1.345(4) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C37 1.391(4) .
C32 C33 1.400(3) .
C33 C34 1.385(4) .
C33 C38 1.501(3) .
C34 C35 1.378(4) .
C34 H34 0.9300 .
C35 C36 1.375(4) .
C35 H35 0.9300 .
C36 C37 1.398(4) .
C36 H36 0.9300 .
C37 C39 1.497(4) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 C45 1.395(4) .
C40 C41 1.397(4) .
C41 C42 1.387(4) .
C41 C46 1.508(4) .
C42 C43 1.383(5) .
C42 H42 0.9300 .
C43 C44 1.378(5) .
C43 H43 0.9300 .
C44 C45 1.393(4) .
C44 H44 0.9300 .
C45 C47 1.502(4) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 C49 1.357(4) .
C48 H48 0.9300 .
C49 C50 1.409(4) .
C49 H49 0.9300 .
C50 C55 1.417(3) .
C50 C51 1.422(3) .
C51 C52 1.375(4) .
C51 H51 0.9300 .
C52 C53 1.418(4) .
C52 H52 0.9300 .
C53 C54 1.362(4) .
C53 H53 0.9300 .
C54 C55 1.411(3) .
C54 H54 0.9300 .
C55 C56 1.411(3) .
C56 H56 0.9300 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Pd1 N3 C28 78(3) . . . .
Cl2 Pd1 N3 C28 40.99(16) . . . .
Cl1 Pd1 N3 C28 -137.99(16) . . . .
C1 Pd1 N3 C20 -102(3) . . . .
Cl2 Pd1 N3 C20 -138.65(17) . . . .
Cl1 Pd1 N3 C20 42.38(17) . . . .
C29 Pd2 N6 C56 -157(6) . . . .
Cl3 Pd2 N6 C56 -30.6(2) . . . .
Cl4 Pd2 N6 C56 147.1(2) . . . .
C29 Pd2 N6 C48 28(6) . . . .
Cl3 Pd2 N6 C48 154.5(2) . . . .
Cl4 Pd2 N6 C48 -27.7(2) . . . .
C2 N1 C1 N2 -0.4(3) . . . .
C4 N1 C1 N2 172.1(2) . . . .
C2 N1 C1 Pd1 177.03(17) . . . .
C4 N1 C1 Pd1 -10.5(3) . . . .
C3 N2 C1 N1 0.8(3) . . . .
C12 N2 C1 N1 -175.3(2) . . . .
C3 N2 C1 Pd1 -176.69(17) . . . .
C12 N2 C1 Pd1 7.2(3) . . . .
N3 Pd1 C1 N1 -128(3) . . . .
Cl2 Pd1 C1 N1 -91.1(2) . . . .
Cl1 Pd1 C1 N1 87.8(2) . . . .
N3 Pd1 C1 N2 49(3) . . . .
Cl2 Pd1 C1 N2 85.7(2) . . . .
Cl1 Pd1 C1 N2 -95.3(2) . . . .
C1 N1 C2 C3 -0.1(3) . . . .
C4 N1 C2 C3 -172.7(2) . . . .
N1 C2 C3 N2 0.6(3) . . . .
C1 N2 C3 C2 -0.9(3) . . . .
C12 N2 C3 C2 175.3(2) . . . .
C1 N1 C4 C9 91.7(3) . . . .
C2 N1 C4 C9 -96.7(3) . . . .
C1 N1 C4 C5 -90.4(3) . . . .
C2 N1 C4 C5 81.2(3) . . . .
C9 C4 C5 C6 -5.1(4) . . . .
N1 C4 C5 C6 177.2(2) . . . .
C9 C4 C5 C10 172.2(2) . . . .
N1 C4 C5 C10 -5.5(3) . . . .
C4 C5 C6 C7 1.7(4) . . . .
C10 C5 C6 C7 -175.6(2) . . . .
C5 C6 C7 C8 2.3(4) . . . .
C6 C7 C8 C9 -3.2(4) . . . .
C7 C8 C9 C4 0.1(3) . . . .
C7 C8 C9 C11 177.0(2) . . . .
C5 C4 C9 C8 4.2(3) . . . .
N1 C4 C9 C8 -178.1(2) . . . .
C5 C4 C9 C11 -172.8(2) . . . .
N1 C4 C9 C11 4.9(3) . . . .
C1 N2 C12 C17 -96.4(3) . . . .
C3 N2 C12 C17 88.0(3) . . . .
C1 N2 C12 C13 85.1(3) . . . .
C3 N2 C12 C13 -90.5(3) . . . .
C17 C12 C13 C14 4.3(4) . . . .
N2 C12 C13 C14 -177.2(2) . . . .
C17 C12 C13 C18 -174.3(3) . . . .
N2 C12 C13 C18 4.1(4) . . . .
C12 C13 C14 C15 -1.7(4) . . . .
C18 C13 C14 C15 176.9(3) . . . .
C13 C14 C15 C16 -1.9(5) . . . .
C14 C15 C16 C17 3.1(5) . . . .
C13 C12 C17 C16 -3.2(4) . . . .
N2 C12 C17 C16 178.4(2) . . . .
C13 C12 C17 C19 174.6(3) . . . .
N2 C12 C17 C19 -3.8(4) . . . .
C15 C16 C17 C12 -0.6(5) . . . .
C15 C16 C17 C19 -178.4(3) . . . .
C28 N3 C20 C21 -0.6(3) . . . .
Pd1 N3 C20 C21 179.03(18) . . . .
N3 C20 C21 C22 1.2(4) . . . .
C20 C21 C22 C23 179.0(2) . . . .
C20 C21 C22 C27 -1.4(3) . . . .
C21 C22 C23 C24 -179.0(2) . . . .
C27 C22 C23 C24 1.4(3) . . . .
C22 C23 C24 C25 -1.6(4) . . . .
C23 C24 C25 C26 0.6(4) . . . .
C24 C25 C26 C27 0.6(4) . . . .
C25 C26 C27 C28 178.4(2) . . . .
C25 C26 C27 C22 -0.8(3) . . . .
C23 C22 C27 C28 -179.4(2) . . . .
C21 C22 C27 C28 1.0(3) . . . .
C23 C22 C27 C26 -0.2(3) . . . .
C21 C22 C27 C26 -179.8(2) . . . .
C20 N3 C28 C27 0.2(3) . . . .
Pd1 N3 C28 C27 -179.41(16) . . . .
C26 C27 C28 N3 -179.7(2) . . . .
C22 C27 C28 N3 -0.5(3) . . . .
C31 N5 C29 N4 -0.4(3) . . . .
C40 N5 C29 N4 -174.3(2) . . . .
C31 N5 C29 Pd2 -177.13(19) . . . .
C40 N5 C29 Pd2 8.9(3) . . . .
C30 N4 C29 N5 0.2(3) . . . .
C32 N4 C29 N5 174.3(2) . . . .
C30 N4 C29 Pd2 176.93(19) . . . .
C32 N4 C29 Pd2 -9.0(3) . . . .
N6 Pd2 C29 N5 55(6) . . . .
Cl3 Pd2 C29 N5 -71.3(2) . . . .
Cl4 Pd2 C29 N5 110.9(2) . . . .
N6 Pd2 C29 N4 -121(6) . . . .
Cl3 Pd2 C29 N4 112.6(2) . . . .
Cl4 Pd2 C29 N4 -65.1(2) . . . .
C29 N4 C30 C31 0.1(3) . . . .
C32 N4 C30 C31 -174.3(2) . . . .
N4 C30 C31 N5 -0.3(3) . . . .
C29 N5 C31 C30 0.4(3) . . . .
C40 N5 C31 C30 174.7(2) . . . .
C29 N4 C32 C37 -77.6(3) . . . .
C30 N4 C32 C37 95.9(3) . . . .
C29 N4 C32 C33 106.6(3) . . . .
C30 N4 C32 C33 -79.9(3) . . . .
C37 C32 C33 C34 5.5(3) . . . .
N4 C32 C33 C34 -178.9(2) . . . .
C37 C32 C33 C38 -171.6(2) . . . .
N4 C32 C33 C38 4.0(3) . . . .
C32 C33 C34 C35 -1.6(3) . . . .
C38 C33 C34 C35 175.5(2) . . . .
C33 C34 C35 C36 -3.2(4) . . . .
C34 C35 C36 C37 4.4(4) . . . .
C33 C32 C37 C36 -4.4(3) . . . .
N4 C32 C37 C36 180.0(2) . . . .
C33 C32 C37 C39 174.2(2) . . . .
N4 C32 C37 C39 -1.4(3) . . . .
C35 C36 C37 C32 -0.7(4) . . . .
C35 C36 C37 C39 -179.3(3) . . . .
C29 N5 C40 C45 -82.8(3) . . . .
C31 N5 C40 C45 103.9(3) . . . .
C29 N5 C40 C41 101.2(3) . . . .
C31 N5 C40 C41 -72.1(3) . . . .
C45 C40 C41 C42 3.0(4) . . . .
N5 C40 C41 C42 178.9(2) . . . .
C45 C40 C41 C46 -176.9(2) . . . .
N5 C40 C41 C46 -1.1(4) . . . .
C40 C41 C42 C43 -0.6(4) . . . .
C46 C41 C42 C43 179.4(3) . . . .
C41 C42 C43 C44 -1.5(4) . . . .
C42 C43 C44 C45 1.3(4) . . . .
C43 C44 C45 C40 1.0(4) . . . .
C43 C44 C45 C47 -177.5(3) . . . .
C41 C40 C45 C44 -3.2(4) . . . .
N5 C40 C45 C44 -179.0(2) . . . .
C41 C40 C45 C47 175.3(2) . . . .
N5 C40 C45 C47 -0.5(3) . . . .
C56 N6 C48 C49 -3.6(4) . . . .
Pd2 N6 C48 C49 171.4(2) . . . .
N6 C48 C49 C50 1.6(5) . . . .
C48 C49 C50 C55 1.9(4) . . . .
C48 C49 C50 C51 -178.7(3) . . . .
C49 C50 C51 C52 -178.2(3) . . . .
C55 C50 C51 C52 1.2(4) . . . .
C50 C51 C52 C53 0.4(4) . . . .
C51 C52 C53 C54 -0.5(4) . . . .
C52 C53 C54 C55 -0.9(4) . . . .
C53 C54 C55 C56 -177.4(2) . . . .
C53 C54 C55 C50 2.5(4) . . . .
C49 C50 C55 C56 -3.3(3) . . . .
C51 C50 C55 C56 177.3(2) . . . .
C49 C50 C55 C54 176.8(2) . . . .
C51 C50 C55 C54 -2.6(4) . . . .
C48 N6 C56 C55 2.1(4) . . . .
Pd2 N6 C56 C55 -172.93(18) . . . .
C54 C55 C56 N6 -178.8(2) . . . .
C50 C55 C56 N6 1.4(4) . . . .
