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#$Date: 2024-02-05 07:07:10 +0200 (Mon, 05 Feb 2024) $
#$Revision: 289663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570904.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_1570904
loop_
_publ_author_name
'Bortolamiol, Enrica'
'Botter, Eleonora'
'Cavarzerani, Enrico'
'Mauceri, Matteo'
'Demitri, Nicola'
'Rizzolio, Flavio'
'Visentin, Fabiano'
'Scattolin, Thomas'
_publ_section_title
;
 Rational Design of Palladium(II) Indenyl and Allyl Complexes Bearing
 Phosphine and Isocyanide Ancillary Ligands with Promising Antitumor
 Activity.
;
_journal_issue                   2
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              345
_journal_paper_doi               10.3390/molecules29020345
_journal_volume                  29
_journal_year                    2024
_chemical_formula_moiety         'C32 H31 N P Pd, Cl O4, C H Cl3'
_chemical_formula_sum            'C33 H32 Cl4 N O4 P Pd'
_chemical_formula_weight         785.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.58(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.905(2)
_cell_length_b                   34.151(7)
_cell_length_c                   9.978(2)
_cell_measurement_reflns_used    36964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.121
_cell_measurement_theta_min      1.040
_cell_volume                     3375.0(12)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.620
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            79911
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         31.121
_diffrn_reflns_theta_min         1.040
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       'Thin needles'
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.226
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 12733 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         28759
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0387P)²+2.8734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                27801
_reflns_number_total             28759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            EB42.cif
_cod_data_source_block           EB42
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1570904
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl_15 Cl -0.02450(7) 0.35160(2) 1.05548(7) 0.01995(11) Uani 1 1 d . . . . .
O1_15 O 0.0294(4) 0.35994(12) 0.9260(3) 0.0459(8) Uani 1 1 d . . . . .
O2_15 O 0.0680(3) 0.32637(9) 1.1272(3) 0.0337(6) Uani 1 1 d . . . . .
O3_15 O -0.0419(3) 0.38756(8) 1.1283(3) 0.0354(6) Uani 1 1 d . . . . .
O4_15 O -0.1537(3) 0.33200(9) 1.0438(4) 0.0368(7) Uani 1 1 d . . . . .
Pd_11 Pd 0.44919(2) 0.39783(2) 0.86737(2) 0.01459(4) Uani 1 1 d . . . . .
C18_14 C 0.3907(3) 0.47814(9) 0.5342(3) 0.0221(5) Uani 1 1 d . . . . .
H18_14 H 0.427862 0.463741 0.461940 0.027 Uiso 1 1 calc R U . . .
C17_14 C 0.2868(4) 0.50521(11) 0.5110(4) 0.0300(7) Uani 1 1 d . . . . .
H17_14 H 0.253186 0.509008 0.422396 0.036 Uiso 1 1 calc R U . . .
C16_14 C 0.2328(4) 0.52636(10) 0.6149(4) 0.0301(7) Uani 1 1 d . . . . .
H16_14 H 0.162509 0.544637 0.597459 0.036 Uiso 1 1 calc R U . . .
C15_14 C 0.2803(4) 0.52119(10) 0.7447(4) 0.0270(6) Uani 1 1 d . . . . .
H15_14 H 0.243955 0.536151 0.816045 0.032 Uiso 1 1 calc R U . . .
C14_14 C 0.3816(3) 0.49397(10) 0.7698(3) 0.0220(5) Uani 1 1 d . . . . .
H14_14 H 0.412441 0.489755 0.859073 0.026 Uiso 1 1 calc R U . . .
C13_14 C 0.4387(3) 0.47260(8) 0.6643(3) 0.0178(4) Uani 1 1 d . . . . .
P_14 P 0.55885(7) 0.43500(2) 0.71213(7) 0.01452(11) Uani 1 1 d . . . . .
C7_14 C 0.7101(3) 0.46053(9) 0.7683(3) 0.0181(4) Uani 1 1 d . . . . .
C8_14 C 0.8179(3) 0.43773(11) 0.8142(3) 0.0239(5) Uani 1 1 d . . . . .
H8_14 H 0.811271 0.409981 0.812851 0.029 Uiso 1 1 calc R U . . .
C9_14 C 0.9353(4) 0.45556(13) 0.8619(4) 0.0305(7) Uani 1 1 d . . . . .
H9_14 H 1.009002 0.439997 0.892120 0.037 Uiso 1 1 calc R U . . .
C10_14 C 0.9445(4) 0.49643(14) 0.8653(4) 0.0322(8) Uani 1 1 d . . . . .
H10_14 H 1.024107 0.508665 0.898844 0.039 Uiso 1 1 calc R U . . .
C11_14 C 0.8375(4) 0.51900(11) 0.8196(4) 0.0310(7) Uani 1 1 d . . . . .
H11_14 H 0.843846 0.546750 0.821664 0.037 Uiso 1 1 calc R U . . .
C12_14 C 0.7204(3) 0.50117(9) 0.7706(4) 0.0240(5) Uani 1 1 d . . . . .
H12_14 H 0.647593 0.516799 0.738599 0.029 Uiso 1 1 calc R U . . .
C1_14 C 0.6091(3) 0.40892(9) 0.5638(3) 0.0167(4) Uani 1 1 d . . . . .
C2_14 C 0.5798(3) 0.36919(9) 0.5536(3) 0.0220(5) Uani 1 1 d . . . . .
H2_14 H 0.529706 0.356646 0.621996 0.026 Uiso 1 1 calc R U . . .
C3_14 C 0.6236(4) 0.34771(11) 0.4435(3) 0.0268(6) Uani 1 1 d . . . . .
H3_14 H 0.604030 0.320532 0.437237 0.032 Uiso 1 1 calc R U . . .
C4_14 C 0.6957(3) 0.36606(10) 0.3433(3) 0.0234(6) Uani 1 1 d . . . . .
H4_14 H 0.725644 0.351420 0.268367 0.028 Uiso 1 1 calc R U . . .
C5_14 C 0.7243(3) 0.40564(10) 0.3519(3) 0.0237(6) Uani 1 1 d . . . . .
H5_14 H 0.772812 0.418138 0.282328 0.028 Uiso 1 1 calc R U . . .
C6_14 C 0.6822(3) 0.42718(9) 0.4621(3) 0.0207(5) Uani 1 1 d . . . . .
H6_14 H 0.702995 0.454275 0.468256 0.025 Uiso 1 1 calc R U . . .
C4_13 C 0.5368(3) 0.46988(10) 1.1066(3) 0.0233(5) Uani 1 1 d . . . . .
H4_13 H 0.626358 0.479479 1.098549 0.028 Uiso 1 1 calc R U . . .
C5_13 C 0.4315(4) 0.49447(11) 1.1404(4) 0.0279(6) Uani 1 1 d . . . . .
H5_13 H 0.449953 0.521307 1.157653 0.033 Uiso 1 1 calc R U . . .
C6_13 C 0.2989(4) 0.48101(11) 1.1500(4) 0.0284(6) Uani 1 1 d . . . . .
H6_13 H 0.228856 0.498947 1.170738 0.034 Uiso 1 1 calc R U . . .
C9_13 C 0.5065(3) 0.43037(9) 1.0847(3) 0.0183(5) Uani 1 1 d . . . . .
C3_13 C 0.5906(3) 0.39775(10) 1.0389(3) 0.0195(4) Uani 1 1 d . . . . .
H3_13 H 0.681311 0.399488 1.009542 0.023 Uiso 1 1 calc R U . . .
C8_13 C 0.3729(3) 0.41607(9) 1.0981(3) 0.0189(5) Uani 1 1 d . . . . .
C7_13 C 0.2678(3) 0.44160(10) 1.1296(3) 0.0243(6) Uani 1 1 d . . . . .
H7_13 H 0.177654 0.432403 1.136899 0.029 Uiso 1 1 calc R U . . .
C1_13 C 0.3761(3) 0.37433(9) 1.0638(3) 0.0209(5) Uani 1 1 d . . . . .
H1_13 H 0.299644 0.357686 1.054818 0.025 Uiso 1 1 calc R U . . .
C2_13 C 0.5117(3) 0.36309(10) 1.0465(3) 0.0225(5) Uani 1 1 d . . . . .
H2_13 H 0.544508 0.337008 1.040869 0.027 Uiso 1 1 calc R U . . .
N_12 N 0.2185(3) 0.38288(8) 0.6563(3) 0.0204(4) Uani 1 1 d . . . . .
C_12 C 0.2977(3) 0.38831(9) 0.7400(3) 0.0192(5) Uani 1 1 d . . . . .
C1_12 C 0.1256(3) 0.37633(10) 0.5435(3) 0.0233(5) Uani 1 1 d . . . . .
C2_12 C 0.0718(5) 0.41579(13) 0.4983(6) 0.0444(12) Uani 1 1 d . . . . .
H2A_12 H 0.016587 0.427131 0.569431 0.067 Uiso 1 1 calc R U . . .
H2B_12 H 0.016563 0.412425 0.417148 0.067 Uiso 1 1 calc R U . . .
H2C_12 H 0.147577 0.433319 0.479266 0.067 Uiso 1 1 calc R U . . .
C3_12 C 0.2070(5) 0.3564(2) 0.4345(5) 0.0548(16) Uani 1 1 d . . . . .
H3A_12 H 0.284154 0.372907 0.411038 0.082 Uiso 1 1 calc R U . . .
H3B_12 H 0.149621 0.352454 0.355003 0.082 Uiso 1 1 calc R U . . .
H3C_12 H 0.239555 0.331002 0.467097 0.082 Uiso 1 1 calc R U . . .
C4_12 C 0.0118(4) 0.35013(13) 0.5918(4) 0.0363(9) Uani 1 1 d . . . . .
H4A_12 H 0.048814 0.324725 0.619322 0.054 Uiso 1 1 calc R U . . .
H4B_12 H -0.054012 0.346303 0.519034 0.054 Uiso 1 1 calc R U . . .
H4C_12 H -0.032626 0.362498 0.668247 0.054 Uiso 1 1 calc R U . . .
Cl_25 Cl 1.08572(7) 0.60221(2) 0.04985(7) 0.01978(11) Uani 1 1 d . . . . .
O1_25 O 1.0603(3) 0.61136(11) 0.1875(3) 0.0386(7) Uani 1 1 d . . . . .
O2_25 O 1.1307(6) 0.56260(11) 0.0441(5) 0.0639(13) Uani 1 1 d . . . . .
O3_25 O 0.9647(4) 0.60639(12) -0.0286(4) 0.0461(8) Uani 1 1 d . . . . .
O4_25 O 1.1874(4) 0.62781(13) 0.0002(4) 0.0505(10) Uani 1 1 d . . . . .
Pd_21 Pd 0.89948(2) 0.65229(2) 0.57114(2) 0.01498(4) Uani 1 1 d . . . . .
C18_24 C 0.5072(3) 0.71930(9) 0.5642(3) 0.0206(5) Uani 1 1 d . . . . .
H18_24 H 0.449828 0.703957 0.508324 0.025 Uiso 1 1 calc R U . . .
C17_24 C 0.4518(4) 0.74605(11) 0.6533(4) 0.0269(6) Uani 1 1 d . . . . .
H17_24 H 0.356532 0.748538 0.659342 0.032 Uiso 1 1 calc R U . . .
C16_24 C 0.5348(4) 0.76905(10) 0.7333(4) 0.0271(6) Uani 1 1 d . . . . .
H16_24 H 0.496157 0.787436 0.793154 0.033 Uiso 1 1 calc R U . . .
C15_24 C 0.6742(4) 0.76545(11) 0.7266(4) 0.0268(6) Uani 1 1 d . . . . .
H15_24 H 0.731138 0.781651 0.780061 0.032 Uiso 1 1 calc R U . . .
C14_24 C 0.7297(3) 0.73781(10) 0.6406(3) 0.0236(5) Uani 1 1 d . . . . .
H14_24 H 0.824798 0.734339 0.638467 0.028 Uiso 1 1 calc R U . . .
C13_24 C 0.6463(3) 0.71503(8) 0.5570(3) 0.0161(4) Uani 1 1 d . . . . .
P_24 P 0.72859(7) 0.67983(2) 0.44831(7) 0.01466(11) Uani 1 1 d . . . . .
C7_24 C 0.7766(3) 0.70647(9) 0.2992(3) 0.0183(5) Uani 1 1 d . . . . .
C8_24 C 0.8242(3) 0.68457(11) 0.1902(3) 0.0229(5) Uani 1 1 d . . . . .
H8_24 H 0.830298 0.656868 0.196460 0.027 Uiso 1 1 calc R U . . .
C9_24 C 0.8624(3) 0.70352(13) 0.0733(3) 0.0284(7) Uani 1 1 d . . . . .
H9_24 H 0.892487 0.688683 -0.001157 0.034 Uiso 1 1 calc R U . . .
C10_24 C 0.8567(4) 0.74407(14) 0.0651(4) 0.0321(8) Uani 1 1 d . . . . .
H10_24 H 0.883433 0.756901 -0.014874 0.039 Uiso 1 1 calc R U . . .
C11_24 C 0.8122(4) 0.76584(12) 0.1728(4) 0.0317(7) Uani 1 1 d . . . . .
H11_24 H 0.809402 0.793599 0.167021 0.038 Uiso 1 1 calc R U . . .
C12_24 C 0.7713(4) 0.74704(10) 0.2908(4) 0.0264(6) Uani 1 1 d . . . . .
H12_24 H 0.740037 0.762005 0.364528 0.032 Uiso 1 1 calc R U . . .
C1_24 C 0.5983(3) 0.64637(8) 0.3918(3) 0.0174(4) Uani 1 1 d . . . . .
C2_24 C 0.5977(3) 0.60781(9) 0.4380(3) 0.0215(5) Uani 1 1 d . . . . .
H2_24 H 0.668347 0.598760 0.495227 0.026 Uiso 1 1 calc R U . . .
C3_24 C 0.4932(4) 0.58252(10) 0.4001(4) 0.0268(6) Uani 1 1 d . . . . .
H3_24 H 0.493086 0.556166 0.430590 0.032 Uiso 1 1 calc R U . . .
C4_24 C 0.3897(3) 0.59606(10) 0.3177(4) 0.0251(6) Uani 1 1 d . . . . .
H4_24 H 0.317537 0.579038 0.293859 0.030 Uiso 1 1 calc R U . . .
C5_24 C 0.3905(3) 0.63421(11) 0.2697(3) 0.0249(6) Uani 1 1 d . . . . .
H5_24 H 0.319450 0.643172 0.212875 0.030 Uiso 1 1 calc R U . . .
C6_24 C 0.4953(3) 0.65919(9) 0.3048(3) 0.0219(5) Uani 1 1 d . . . . .
H6_24 H 0.497401 0.685069 0.269970 0.026 Uiso 1 1 calc R U . . .
C4_23 C 1.0820(3) 0.73971(10) 0.5366(3) 0.0219(5) Uani 1 1 d . . . . .
H4_23 H 1.069386 0.751877 0.451800 0.026 Uiso 1 1 calc R U . . .
C5_23 C 1.0913(3) 0.76194(10) 0.6537(4) 0.0244(6) Uani 1 1 d . . . . .
H5_23 H 1.085999 0.789668 0.648331 0.029 Uiso 1 1 calc R U . . .
C6_23 C 1.1084(3) 0.74402(10) 0.7793(3) 0.0241(5) Uani 1 1 d . . . . .
H6_23 H 1.113407 0.759838 0.857521 0.029 Uiso 1 1 calc R U . . .
C9_23 C 1.0919(3) 0.69904(9) 0.5478(3) 0.0174(4) Uani 1 1 d . . . . .
C3_23 C 1.0749(3) 0.66722(9) 0.4494(3) 0.0190(5) Uani 1 1 d . . . . .
H3_23 H 1.048687 0.670238 0.358146 0.023 Uiso 1 1 calc R U . . .
C8_23 C 1.1097(3) 0.68087(9) 0.6752(3) 0.0184(4) Uani 1 1 d . . . . .
C7_23 C 1.1180(3) 0.70373(10) 0.7915(3) 0.0216(5) Uani 1 1 d . . . . .
H7_23 H 1.129955 0.691847 0.876861 0.026 Uiso 1 1 calc R U . . .
C1_23 C 1.1067(3) 0.63837(9) 0.6546(3) 0.0201(5) Uani 1 1 d . . . . .
H1_23 H 1.106345 0.618983 0.722907 0.024 Uiso 1 1 calc R U . . .
C2_23 C 1.1044(3) 0.63139(10) 0.5145(3) 0.0208(5) Uani 1 1 d . . . . .
H2_23 H 1.119862 0.606951 0.471876 0.025 Uiso 1 1 calc R U . . .
N_22 N 0.6797(3) 0.63254(8) 0.7834(3) 0.0200(4) Uani 1 1 d . . . . .
C_22 C 0.7683(3) 0.63757(9) 0.7112(3) 0.0196(5) Uani 1 1 d . . . . .
C1_22 C 0.5575(3) 0.62815(9) 0.8642(3) 0.0204(5) Uani 1 1 d . . . . .
C2_22 C 0.5250(4) 0.66815(10) 0.9233(4) 0.0247(6) Uani 1 1 d . . . . .
H2A_22 H 0.600027 0.676737 0.980887 0.037 Uiso 1 1 calc R U . . .
H2B_22 H 0.442510 0.666335 0.976381 0.037 Uiso 1 1 calc R U . . .
H2C_22 H 0.511463 0.687093 0.850618 0.037 Uiso 1 1 calc R U . . .
C3_22 C 0.4466(4) 0.61450(15) 0.7687(4) 0.0369(9) Uani 1 1 d . . . . .
H3A_22 H 0.435622 0.633594 0.696034 0.055 Uiso 1 1 calc R U . . .
H3B_22 H 0.361557 0.612120 0.817424 0.055 Uiso 1 1 calc R U . . .
H3C_22 H 0.470980 0.589000 0.730978 0.055 Uiso 1 1 calc R U . . .
C4_22 C 0.5880(5) 0.59835(12) 0.9730(4) 0.0374(9) Uani 1 1 d . . . . .
H4A_22 H 0.612022 0.573281 0.931838 0.056 Uiso 1 1 calc R U . . .
H4B_22 H 0.508117 0.594853 1.028951 0.056 Uiso 1 1 calc R U . . .
H4C_22 H 0.663542 0.607649 1.028646 0.056 Uiso 1 1 calc R U . . .
C1_16 C -0.2944(4) 0.26781(10) 0.8611(4) 0.0263(6) Uani 1 1 d . . . . .
H1_16 H -0.251951 0.282974 0.936250 0.032 Uiso 1 1 calc R U . . .
Cl2_16 Cl -0.46464(15) 0.26116(4) 0.8987(2) 0.0666(5) Uani 1 1 d . . . . .
Cl1_16 Cl -0.21191(14) 0.22236(3) 0.85164(13) 0.0452(3) Uani 1 1 d . . . . .
Cl3_16 Cl -0.2751(3) 0.29449(6) 0.71638(19) 0.0816(7) Uani 1 1 d . . . . .
C1_26 C 0.9124(4) 0.53013(11) 0.2889(4) 0.0289(6) Uani 1 1 d . . . . .
H1_26 H 0.992065 0.547015 0.268260 0.035 Uiso 1 1 calc R U . . .
Cl2_26 Cl 0.88964(14) 0.52952(4) 0.46492(11) 0.0455(3) Uani 1 1 d . . . . .
Cl1_26 Cl 0.94385(12) 0.48260(3) 0.22863(14) 0.0425(2) Uani 1 1 d . . . . .
Cl3_26 Cl 0.77032(11) 0.54975(3) 0.20898(11) 0.03532(19) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 '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'
Pd Pd -1.3766 0.7904 '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
_geom_angle_publ_flag
O1_15 Cl_15 O3_15 109.5(2) . . ?
O1_15 Cl_15 O2_15 109.0(2) . . ?
O3_15 Cl_15 O2_15 109.7(2) . . ?
O1_15 Cl_15 O4_15 110.9(2) . . ?
O3_15 Cl_15 O4_15 108.98(18) . . ?
O2_15 Cl_15 O4_15 108.67(19) . . ?
C_12 Pd_11 C3_13 165.83(12) . . ?
C_12 Pd_11 C2_13 128.99(13) . . ?
C3_13 Pd_11 C2_13 37.42(13) . . ?
C_12 Pd_11 C1_13 104.60(12) . . ?
C3_13 Pd_11 C1_13 61.89(12) . . ?
C2_13 Pd_11 C1_13 36.74(12) . . ?
C_12 Pd_11 P_14 91.05(9) . . ?
C3_13 Pd_11 P_14 102.99(8) . . ?
C2_13 Pd_11 P_14 135.18(9) . . ?
C1_13 Pd_11 P_14 161.81(9) . . ?
C_12 Pd_11 C9_13 142.49(11) . . ?
C3_13 Pd_11 C9_13 35.68(11) . . ?
C2_13 Pd_11 C9_13 58.76(11) . . ?
C1_13 Pd_11 C9_13 58.22(11) . . ?
P_14 Pd_11 C9_13 103.65(7) . . ?
C_12 Pd_11 C8_13 113.31(11) . . ?
C3_13 Pd_11 C8_13 58.78(10) . . ?
C2_13 Pd_11 C8_13 58.66(11) . . ?
C1_13 Pd_11 C8_13 35.38(11) . . ?
P_14 Pd_11 C8_13 129.31(7) . . ?
C9_13 Pd_11 C8_13 32.90(10) . . ?
C13_14 C18_14 C17_14 119.2(3) . . ?
C13_14 C18_14 H18_14 120.4 . . ?
C17_14 C18_14 H18_14 120.4 . . ?
C16_14 C17_14 C18_14 120.8(3) . . ?
C16_14 C17_14 H17_14 119.6 . . ?
C18_14 C17_14 H17_14 119.6 . . ?
C17_14 C16_14 C15_14 120.5(3) . . ?
C17_14 C16_14 H16_14 119.8 . . ?
C15_14 C16_14 H16_14 119.8 . . ?
C16_14 C15_14 C14_14 119.5(3) . . ?
C16_14 C15_14 H15_14 120.3 . . ?
C14_14 C15_14 H15_14 120.3 . . ?
C15_14 C14_14 C13_14 120.6(3) . . ?
C15_14 C14_14 H14_14 119.7 . . ?
C13_14 C14_14 H14_14 119.7 . . ?
C18_14 C13_14 C14_14 119.5(3) . . ?
C18_14 C13_14 P_14 124.1(2) . . ?
C14_14 C13_14 P_14 116.1(2) . . ?
C1_14 P_14 C13_14 108.67(13) . . ?
C1_14 P_14 C7_14 104.87(13) . . ?
C13_14 P_14 C7_14 106.15(14) . . ?
C1_14 P_14 Pd_11 114.80(10) . . ?
C13_14 P_14 Pd_11 104.90(10) . . ?
C7_14 P_14 Pd_11 116.97(10) . . ?
C12_14 C7_14 C8_14 119.7(3) . . ?
C12_14 C7_14 P_14 123.0(2) . . ?
C8_14 C7_14 P_14 117.3(2) . . ?
C9_14 C8_14 C7_14 120.1(3) . . ?
C9_14 C8_14 H8_14 119.9 . . ?
C7_14 C8_14 H8_14 119.9 . . ?
C8_14 C9_14 C10_14 119.9(4) . . ?
C8_14 C9_14 H9_14 120.0 . . ?
C10_14 C9_14 H9_14 120.0 . . ?
C11_14 C10_14 C9_14 119.8(3) . . ?
C11_14 C10_14 H10_14 120.1 . . ?
C9_14 C10_14 H10_14 120.1 . . ?
C10_14 C11_14 C12_14 120.3(3) . . ?
C10_14 C11_14 H11_14 119.9 . . ?
C12_14 C11_14 H11_14 119.9 . . ?
C7_14 C12_14 C11_14 120.2(3) . . ?
C7_14 C12_14 H12_14 119.9 . . ?
C11_14 C12_14 H12_14 119.9 . . ?
C2_14 C1_14 C6_14 119.4(3) . . ?
C2_14 C1_14 P_14 118.9(2) . . ?
C6_14 C1_14 P_14 121.7(2) . . ?
C1_14 C2_14 C3_14 120.3(3) . . ?
C1_14 C2_14 H2_14 119.8 . . ?
C3_14 C2_14 H2_14 119.8 . . ?
C4_14 C3_14 C2_14 119.8(3) . . ?
C4_14 C3_14 H3_14 120.1 . . ?
C2_14 C3_14 H3_14 120.1 . . ?
C5_14 C4_14 C3_14 120.3(3) . . ?
C5_14 C4_14 H4_14 119.8 . . ?
C3_14 C4_14 H4_14 119.8 . . ?
C4_14 C5_14 C6_14 120.2(3) . . ?
C4_14 C5_14 H5_14 119.9 . . ?
C6_14 C5_14 H5_14 119.9 . . ?
C5_14 C6_14 C1_14 120.0(3) . . ?
C5_14 C6_14 H6_14 120.0 . . ?
C1_14 C6_14 H6_14 120.0 . . ?
C5_13 C4_13 C9_13 117.5(3) . . ?
C5_13 C4_13 H4_13 121.2 . . ?
C9_13 C4_13 H4_13 121.2 . . ?
C4_13 C5_13 C6_13 122.0(3) . . ?
C4_13 C5_13 H5_13 119.0 . . ?
C6_13 C5_13 H5_13 119.0 . . ?
C5_13 C6_13 C7_13 121.0(3) . . ?
C5_13 C6_13 H6_13 119.5 . . ?
C7_13 C6_13 H6_13 119.5 . . ?
C4_13 C9_13 C8_13 121.1(3) . . ?
C4_13 C9_13 C3_13 131.3(3) . . ?
C8_13 C9_13 C3_13 107.5(3) . . ?
C4_13 C9_13 Pd_11 127.7(2) . . ?
C8_13 C9_13 Pd_11 74.01(16) . . ?
C3_13 C9_13 Pd_11 61.07(14) . . ?
C2_13 C3_13 C9_13 107.6(3) . . ?
C2_13 C3_13 Pd_11 72.32(17) . . ?
C9_13 C3_13 Pd_11 83.25(16) . . ?
C2_13 C3_13 H3_13 126.2 . . ?
C9_13 C3_13 H3_13 126.2 . . ?
Pd_11 C3_13 H3_13 110.9 . . ?
C7_13 C8_13 C9_13 120.3(3) . . ?
C7_13 C8_13 C1_13 132.6(3) . . ?
C9_13 C8_13 C1_13 106.9(3) . . ?
C7_13 C8_13 Pd_11 126.4(2) . . ?
C9_13 C8_13 Pd_11 73.09(16) . . ?
C1_13 C8_13 Pd_11 62.44(15) . . ?
C8_13 C7_13 C6_13 118.1(3) . . ?
C8_13 C7_13 H7_13 121.0 . . ?
C6_13 C7_13 H7_13 121.0 . . ?
C2_13 C1_13 C8_13 108.4(3) . . ?
C2_13 C1_13 Pd_11 70.96(17) . . ?
C8_13 C1_13 Pd_11 82.18(17) . . ?
C2_13 C1_13 H1_13 125.8 . . ?
C8_13 C1_13 H1_13 125.8 . . ?
Pd_11 C1_13 H1_13 113.3 . . ?
C1_13 C2_13 C3_13 107.8(3) . . ?
C1_13 C2_13 Pd_11 72.30(17) . . ?
C3_13 C2_13 Pd_11 70.26(16) . . ?
C1_13 C2_13 H2_13 126.1 . . ?
C3_13 C2_13 H2_13 126.1 . . ?
Pd_11 C2_13 H2_13 123.0 . . ?
C_12 N_12 C1_12 176.1(3) . . ?
N_12 C_12 Pd_11 173.5(3) . . ?
N_12 C1_12 C2_12 108.0(3) . . ?
N_12 C1_12 C3_12 106.5(3) . . ?
C2_12 C1_12 C3_12 111.8(4) . . ?
N_12 C1_12 C4_12 108.0(3) . . ?
C2_12 C1_12 C4_12 111.0(3) . . ?
C3_12 C1_12 C4_12 111.3(4) . . ?
C1_12 C2_12 H2A_12 109.5 . . ?
C1_12 C2_12 H2B_12 109.5 . . ?
H2A_12 C2_12 H2B_12 109.5 . . ?
C1_12 C2_12 H2C_12 109.5 . . ?
H2A_12 C2_12 H2C_12 109.5 . . ?
H2B_12 C2_12 H2C_12 109.5 . . ?
C1_12 C3_12 H3A_12 109.5 . . ?
C1_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
C1_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
C1_12 C4_12 H4A_12 109.5 . . ?
C1_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
C1_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
O4_25 Cl_25 O2_25 110.2(3) . . ?
O4_25 Cl_25 O3_25 109.8(2) . . ?
O2_25 Cl_25 O3_25 109.4(3) . . ?
O4_25 Cl_25 O1_25 109.3(2) . . ?
O2_25 Cl_25 O1_25 107.7(3) . . ?
O3_25 Cl_25 O1_25 110.4(2) . . ?
C_22 Pd_21 C3_23 168.30(11) . . ?
C_22 Pd_21 C2_23 134.61(12) . . ?
C3_23 Pd_21 C2_23 37.31(12) . . ?
C_22 Pd_21 C1_23 106.65(12) . . ?
C3_23 Pd_21 C1_23 61.99(11) . . ?
C2_23 Pd_21 C1_23 36.84(11) . . ?
C_22 Pd_21 P_24 89.72(9) . . ?
C3_23 Pd_21 P_24 101.21(8) . . ?
C2_23 Pd_21 P_24 131.90(8) . . ?
C1_23 Pd_21 P_24 162.05(8) . . ?
C_22 Pd_21 C9_23 137.20(11) . . ?
C3_23 Pd_21 C9_23 35.86(11) . . ?
C2_23 Pd_21 C9_23 58.92(11) . . ?
C1_23 Pd_21 C9_23 58.50(11) . . ?
P_24 Pd_21 C9_23 104.42(7) . . ?
C_22 Pd_21 C8_23 110.70(11) . . ?
C3_23 Pd_21 C8_23 58.70(10) . . ?
C2_23 Pd_21 C8_23 58.46(11) . . ?
C1_23 Pd_21 C8_23 35.27(11) . . ?
P_24 Pd_21 C8_23 131.94(7) . . ?
C9_23 Pd_21 C8_23 32.99(9) . . ?
C13_24 C18_24 C17_24 120.0(3) . . ?
C13_24 C18_24 H18_24 120.0 . . ?
C17_24 C18_24 H18_24 120.0 . . ?
C16_24 C17_24 C18_24 120.3(3) . . ?
C16_24 C17_24 H17_24 119.8 . . ?
C18_24 C17_24 H17_24 119.8 . . ?
C17_24 C16_24 C15_24 120.5(3) . . ?
C17_24 C16_24 H16_24 119.8 . . ?
C15_24 C16_24 H16_24 119.8 . . ?
C16_24 C15_24 C14_24 119.2(3) . . ?
C16_24 C15_24 H15_24 120.4 . . ?
C14_24 C15_24 H15_24 120.4 . . ?
C15_24 C14_24 C13_24 120.6(3) . . ?
C15_24 C14_24 H14_24 119.7 . . ?
C13_24 C14_24 H14_24 119.7 . . ?
C18_24 C13_24 C14_24 119.3(3) . . ?
C18_24 C13_24 P_24 123.5(2) . . ?
C14_24 C13_24 P_24 117.2(2) . . ?
C1_24 P_24 C7_24 104.70(13) . . ?
C1_24 P_24 C13_24 106.31(13) . . ?
C7_24 P_24 C13_24 106.31(14) . . ?
C1_24 P_24 Pd_21 115.45(10) . . ?
C7_24 P_24 Pd_21 116.65(10) . . ?
C13_24 P_24 Pd_21 106.67(9) . . ?
C12_24 C7_24 C8_24 119.8(3) . . ?
C12_24 C7_24 P_24 122.7(2) . . ?
C8_24 C7_24 P_24 117.5(2) . . ?
C9_24 C8_24 C7_24 119.9(3) . . ?
C9_24 C8_24 H8_24 120.1 . . ?
C7_24 C8_24 H8_24 120.1 . . ?
C10_24 C9_24 C8_24 120.2(3) . . ?
C10_24 C9_24 H9_24 119.9 . . ?
C8_24 C9_24 H9_24 119.9 . . ?
C11_24 C10_24 C9_24 120.2(3) . . ?
C11_24 C10_24 H10_24 119.9 . . ?
C9_24 C10_24 H10_24 119.9 . . ?
C10_24 C11_24 C12_24 120.2(4) . . ?
C10_24 C11_24 H11_24 119.9 . . ?
C12_24 C11_24 H11_24 119.9 . . ?
C7_24 C12_24 C11_24 119.7(3) . . ?
C7_24 C12_24 H12_24 120.1 . . ?
C11_24 C12_24 H12_24 120.1 . . ?
C2_24 C1_24 C6_24 119.6(3) . . ?
C2_24 C1_24 P_24 119.9(2) . . ?
C6_24 C1_24 P_24 120.5(2) . . ?
C1_24 C2_24 C3_24 120.0(3) . . ?
C1_24 C2_24 H2_24 120.0 . . ?
C3_24 C2_24 H2_24 120.0 . . ?
C4_24 C3_24 C2_24 119.7(3) . . ?
C4_24 C3_24 H3_24 120.1 . . ?
C2_24 C3_24 H3_24 120.2 . . ?
C3_24 C4_24 C5_24 120.7(3) . . ?
C3_24 C4_24 H4_24 119.6 . . ?
C5_24 C4_24 H4_24 119.6 . . ?
C6_24 C5_24 C4_24 119.8(3) . . ?
C6_24 C5_24 H5_24 120.1 . . ?
C4_24 C5_24 H5_24 120.1 . . ?
C5_24 C6_24 C1_24 120.2(3) . . ?
C5_24 C6_24 H6_24 119.9 . . ?
C1_24 C6_24 H6_24 119.9 . . ?
C9_23 C4_23 C5_23 118.0(3) . . ?
C9_23 C4_23 H4_23 121.0 . . ?
C5_23 C4_23 H4_23 121.0 . . ?
C4_23 C5_23 C6_23 121.1(3) . . ?
C4_23 C5_23 H5_23 119.4 . . ?
C6_23 C5_23 H5_23 119.4 . . ?
C7_23 C6_23 C5_23 121.3(3) . . ?
C7_23 C6_23 H6_23 119.4 . . ?
C5_23 C6_23 H6_23 119.4 . . ?
C4_23 C9_23 C8_23 120.9(3) . . ?
C4_23 C9_23 C3_23 132.3(3) . . ?
C8_23 C9_23 C3_23 106.6(3) . . ?
C4_23 C9_23 Pd_21 126.1(2) . . ?
C8_23 C9_23 Pd_21 74.10(17) . . ?
C3_23 C9_23 Pd_21 60.56(15) . . ?
C2_23 C3_23 C9_23 108.1(3) . . ?
C2_23 C3_23 Pd_21 72.85(17) . . ?
C9_23 C3_23 Pd_21 83.58(16) . . ?
C2_23 C3_23 H3_23 126.0 . . ?
C9_23 C3_23 H3_23 126.0 . . ?
Pd_21 C3_23 H3_23 110.3 . . ?
C7_23 C8_23 C9_23 120.2(3) . . ?
C7_23 C8_23 C1_23 132.0(3) . . ?
C9_23 C8_23 C1_23 107.7(3) . . ?
C7_23 C8_23 Pd_21 126.9(2) . . ?
C9_23 C8_23 Pd_21 72.91(16) . . ?
C1_23 C8_23 Pd_21 62.76(15) . . ?
C6_23 C7_23 C8_23 118.6(3) . . ?
C6_23 C7_23 H7_23 120.7 . . ?
C8_23 C7_23 H7_23 120.7 . . ?
C2_23 C1_23 C8_23 107.7(3) . . ?
C2_23 C1_23 Pd_21 70.49(17) . . ?
C8_23 C1_23 Pd_21 81.98(16) . . ?
C2_23 C1_23 H1_23 126.1 . . ?
C8_23 C1_23 H1_23 126.1 . . ?
Pd_21 C1_23 H1_23 113.7 . . ?
C3_23 C2_23 C1_23 108.0(3) . . ?
C3_23 C2_23 Pd_21 69.84(16) . . ?
C1_23 C2_23 Pd_21 72.67(17) . . ?
C3_23 C2_23 H2_23 126.0 . . ?
C1_23 C2_23 H2_23 126.0 . . ?
Pd_21 C2_23 H2_23 123.1 . . ?
C_22 N_22 C1_22 173.7(3) . . ?
N_22 C_22 Pd_21 170.4(3) . . ?
N_22 C1_22 C4_22 107.6(3) . . ?
N_22 C1_22 C3_22 106.4(3) . . ?
C4_22 C1_22 C3_22 112.4(4) . . ?
N_22 C1_22 C2_22 107.4(3) . . ?
C4_22 C1_22 C2_22 111.5(3) . . ?
C3_22 C1_22 C2_22 111.3(3) . . ?
C1_22 C2_22 H2A_22 109.5 . . ?
C1_22 C2_22 H2B_22 109.5 . . ?
H2A_22 C2_22 H2B_22 109.5 . . ?
C1_22 C2_22 H2C_22 109.5 . . ?
H2A_22 C2_22 H2C_22 109.5 . . ?
H2B_22 C2_22 H2C_22 109.5 . . ?
C1_22 C3_22 H3A_22 109.5 . . ?
C1_22 C3_22 H3B_22 109.5 . . ?
H3A_22 C3_22 H3B_22 109.5 . . ?
C1_22 C3_22 H3C_22 109.5 . . ?
H3A_22 C3_22 H3C_22 109.5 . . ?
H3B_22 C3_22 H3C_22 109.5 . . ?
C1_22 C4_22 H4A_22 109.5 . . ?
C1_22 C4_22 H4B_22 109.5 . . ?
H4A_22 C4_22 H4B_22 109.5 . . ?
C1_22 C4_22 H4C_22 109.5 . . ?
H4A_22 C4_22 H4C_22 109.5 . . ?
H4B_22 C4_22 H4C_22 109.5 . . ?
Cl3_16 C1_16 Cl2_16 111.4(2) . . ?
Cl3_16 C1_16 Cl1_16 111.5(2) . . ?
Cl2_16 C1_16 Cl1_16 110.3(2) . . ?
Cl3_16 C1_16 H1_16 107.8 . . ?
Cl2_16 C1_16 H1_16 107.8 . . ?
Cl1_16 C1_16 H1_16 107.8 . . ?
Cl3_26 C1_26 Cl1_26 110.1(2) . . ?
Cl3_26 C1_26 Cl2_26 110.3(2) . . ?
Cl1_26 C1_26 Cl2_26 110.6(2) . . ?
Cl3_26 C1_26 H1_26 108.6 . . ?
Cl1_26 C1_26 H1_26 108.6 . . ?
Cl2_26 C1_26 H1_26 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl_15 O1_15 1.432(3) . ?
Cl_15 O3_15 1.438(3) . ?
Cl_15 O2_15 1.442(3) . ?
Cl_15 O4_15 1.447(3) . ?
Pd_11 C_12 1.984(3) . ?
Pd_11 C3_13 2.201(3) . ?
Pd_11 C2_13 2.228(3) . ?
Pd_11 C1_13 2.245(3) . ?
Pd_11 P_14 2.2857(9) . ?
Pd_11 C9_13 2.497(3) . ?
Pd_11 C8_13 2.509(3) . ?
C18_14 C13_14 1.391(4) . ?
C18_14 C17_14 1.401(5) . ?
C18_14 H18_14 0.9500 . ?
C17_14 C16_14 1.376(6) . ?
C17_14 H17_14 0.9500 . ?
C16_14 C15_14 1.385(6) . ?
C16_14 H16_14 0.9500 . ?
C15_14 C14_14 1.388(5) . ?
C15_14 H15_14 0.9500 . ?
C14_14 C13_14 1.405(4) . ?
C14_14 H14_14 0.9500 . ?
C13_14 P_14 1.811(3) . ?
P_14 C1_14 1.802(3) . ?
P_14 C7_14 1.817(3) . ?
C7_14 C12_14 1.392(4) . ?
C7_14 C8_14 1.396(4) . ?
C8_14 C9_14 1.392(5) . ?
C8_14 H8_14 0.9500 . ?
C9_14 C10_14 1.399(6) . ?
C9_14 H9_14 0.9500 . ?
C10_14 C11_14 1.384(6) . ?
C10_14 H10_14 0.9500 . ?
C11_14 C12_14 1.394(5) . ?
C11_14 H11_14 0.9500 . ?
C12_14 H12_14 0.9500 . ?
C1_14 C2_14 1.391(4) . ?
C1_14 C6_14 1.399(4) . ?
C2_14 C3_14 1.394(4) . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.384(5) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.383(5) . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.390(4) . ?
C5_14 H5_14 0.9500 . ?
C6_14 H6_14 0.9500 . ?
C4_13 C5_13 1.384(5) . ?
C4_13 C9_13 1.399(4) . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.395(6) . ?
C5_13 H5_13 0.9500 . ?
C6_13 C7_13 1.395(5) . ?
C6_13 H6_13 0.9500 . ?
C9_13 C8_13 1.418(4) . ?
C9_13 C3_13 1.467(4) . ?
C3_13 C2_13 1.421(5) . ?
C3_13 H3_13 0.9500 . ?
C8_13 C7_13 1.396(4) . ?
C8_13 C1_13 1.466(4) . ?
C7_13 H7_13 0.9500 . ?
C1_13 C2_13 1.410(5) . ?
C1_13 H1_13 0.9500 . ?
C2_13 H2_13 0.9500 . ?
N_12 C_12 1.155(4) . ?
N_12 C1_12 1.464(4) . ?
C1_12 C2_12 1.516(6) . ?
C1_12 C3_12 1.521(6) . ?
C1_12 C4_12 1.521(5) . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
Cl_25 O4_25 1.426(3) . ?
Cl_25 O2_25 1.426(4) . ?
Cl_25 O3_25 1.432(3) . ?
Cl_25 O1_25 1.433(3) . ?
Pd_21 C_22 1.983(3) . ?
Pd_21 C3_23 2.190(3) . ?
Pd_21 C2_23 2.229(3) . ?
Pd_21 C1_23 2.258(3) . ?
Pd_21 P_24 2.2825(9) . ?
Pd_21 C9_23 2.499(3) . ?
Pd_21 C8_23 2.515(3) . ?
C18_24 C13_24 1.388(4) . ?
C18_24 C17_24 1.391(5) . ?
C18_24 H18_24 0.9500 . ?
C17_24 C16_24 1.384(6) . ?
C17_24 H17_24 0.9500 . ?
C16_24 C15_24 1.389(5) . ?
C16_24 H16_24 0.9500 . ?
C15_24 C14_24 1.392(5) . ?
C15_24 H15_24 0.9500 . ?
C14_24 C13_24 1.403(4) . ?
C14_24 H14_24 0.9500 . ?
C13_24 P_24 1.818(3) . ?
P_24 C1_24 1.810(3) . ?
P_24 C7_24 1.812(3) . ?
C7_24 C12_24 1.389(5) . ?
C7_24 C8_24 1.405(4) . ?
C8_24 C9_24 1.390(5) . ?
C8_24 H8_24 0.9500 . ?
C9_24 C10_24 1.388(6) . ?
C9_24 H9_24 0.9500 . ?
C10_24 C11_24 1.383(6) . ?
C10_24 H10_24 0.9500 . ?
C11_24 C12_24 1.404(5) . ?
C11_24 H11_24 0.9500 . ?
C12_24 H12_24 0.9500 . ?
C1_24 C2_24 1.395(4) . ?
C1_24 C6_24 1.403(4) . ?
C2_24 C3_24 1.398(5) . ?
C2_24 H2_24 0.9500 . ?
C3_24 C4_24 1.387(5) . ?
C3_24 H3_24 0.9500 . ?
C4_24 C5_24 1.388(5) . ?
C4_24 H4_24 0.9500 . ?
C5_24 C6_24 1.386(4) . ?
C5_24 H5_24 0.9500 . ?
C6_24 H6_24 0.9500 . ?
C4_23 C9_23 1.397(4) . ?
C4_23 C5_23 1.396(5) . ?
C4_23 H4_23 0.9500 . ?
C5_23 C6_23 1.403(5) . ?
C5_23 H5_23 0.9500 . ?
C6_23 C7_23 1.385(5) . ?
C6_23 H6_23 0.9500 . ?
C9_23 C8_23 1.424(4) . ?
C9_23 C3_23 1.473(4) . ?
C3_23 C2_23 1.414(5) . ?
C3_23 H3_23 0.9500 . ?
C8_23 C7_23 1.400(4) . ?
C8_23 C1_23 1.466(5) . ?
C7_23 H7_23 0.9500 . ?
C1_23 C2_23 1.418(4) . ?
C1_23 H1_23 0.9500 . ?
C2_23 H2_23 0.9500 . ?
N_22 C_22 1.154(4) . ?
N_22 C1_22 1.469(4) . ?
C1_22 C4_22 1.517(5) . ?
C1_22 C3_22 1.520(5) . ?
C1_22 C2_22 1.523(5) . ?
C2_22 H2A_22 0.9800 . ?
C2_22 H2B_22 0.9800 . ?
C2_22 H2C_22 0.9800 . ?
C3_22 H3A_22 0.9800 . ?
C3_22 H3B_22 0.9800 . ?
C3_22 H3C_22 0.9800 . ?
C4_22 H4A_22 0.9800 . ?
C4_22 H4B_22 0.9800 . ?
C4_22 H4C_22 0.9800 . ?
C1_16 Cl3_16 1.720(4) . ?
C1_16 Cl2_16 1.746(4) . ?
C1_16 Cl1_16 1.757(4) . ?
C1_16 H1_16 1.0000 . ?
C1_26 Cl3_26 1.744(4) . ?
C1_26 Cl1_26 1.760(4) . ?
C1_26 Cl2_26 1.774(4) . ?
C1_26 H1_26 1.0000 . ?
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
_geom_torsion_publ_flag
C13_14 C18_14 C17_14 C16_14 0.4(5) . . . . ?
C18_14 C17_14 C16_14 C15_14 -0.1(6) . . . . ?
C17_14 C16_14 C15_14 C14_14 -1.1(5) . . . . ?
C16_14 C15_14 C14_14 C13_14 2.0(5) . . . . ?
C17_14 C18_14 C13_14 C14_14 0.5(5) . . . . ?
C17_14 C18_14 C13_14 P_14 172.9(3) . . . . ?
C15_14 C14_14 C13_14 C18_14 -1.7(5) . . . . ?
C15_14 C14_14 C13_14 P_14 -174.7(3) . . . . ?
C18_14 C13_14 P_14 C1_14 3.0(3) . . . . ?
C14_14 C13_14 P_14 C1_14 175.6(2) . . . . ?
C18_14 C13_14 P_14 C7_14 115.3(3) . . . . ?
C14_14 C13_14 P_14 C7_14 -72.1(3) . . . . ?
C18_14 C13_14 P_14 Pd_11 -120.3(3) . . . . ?
C14_14 C13_14 P_14 Pd_11 52.4(2) . . . . ?
C1_14 P_14 C7_14 C12_14 115.2(3) . . . . ?
C13_14 P_14 C7_14 C12_14 0.3(3) . . . . ?
Pd_11 P_14 C7_14 C12_14 -116.3(2) . . . . ?
C1_14 P_14 C7_14 C8_14 -66.6(3) . . . . ?
C13_14 P_14 C7_14 C8_14 178.5(2) . . . . ?
Pd_11 P_14 C7_14 C8_14 61.9(3) . . . . ?
C12_14 C7_14 C8_14 C9_14 0.0(5) . . . . ?
P_14 C7_14 C8_14 C9_14 -178.3(3) . . . . ?
C7_14 C8_14 C9_14 C10_14 0.7(5) . . . . ?
C8_14 C9_14 C10_14 C11_14 -0.8(6) . . . . ?
C9_14 C10_14 C11_14 C12_14 0.2(6) . . . . ?
C8_14 C7_14 C12_14 C11_14 -0.6(5) . . . . ?
P_14 C7_14 C12_14 C11_14 177.6(3) . . . . ?
C10_14 C11_14 C12_14 C7_14 0.5(6) . . . . ?
C13_14 P_14 C1_14 C2_14 -117.4(3) . . . . ?
C7_14 P_14 C1_14 C2_14 129.4(2) . . . . ?
Pd_11 P_14 C1_14 C2_14 -0.3(3) . . . . ?
C13_14 P_14 C1_14 C6_14 65.7(3) . . . . ?
C7_14 P_14 C1_14 C6_14 -47.5(3) . . . . ?
Pd_11 P_14 C1_14 C6_14 -177.3(2) . . . . ?
C6_14 C1_14 C2_14 C3_14 0.5(5) . . . . ?
P_14 C1_14 C2_14 C3_14 -176.6(3) . . . . ?
C1_14 C2_14 C3_14 C4_14 -0.5(5) . . . . ?
C2_14 C3_14 C4_14 C5_14 -0.1(5) . . . . ?
C3_14 C4_14 C5_14 C6_14 0.8(5) . . . . ?
C4_14 C5_14 C6_14 C1_14 -0.8(5) . . . . ?
C2_14 C1_14 C6_14 C5_14 0.2(5) . . . . ?
P_14 C1_14 C6_14 C5_14 177.2(2) . . . . ?
C9_13 C4_13 C5_13 C6_13 -1.3(5) . . . . ?
C4_13 C5_13 C6_13 C7_13 2.0(6) . . . . ?
C5_13 C4_13 C9_13 C8_13 -0.6(5) . . . . ?
C5_13 C4_13 C9_13 C3_13 175.0(3) . . . . ?
C5_13 C4_13 C9_13 Pd_11 92.8(4) . . . . ?
C4_13 C9_13 C3_13 C2_13 174.6(3) . . . . ?
C8_13 C9_13 C3_13 C2_13 -9.3(3) . . . . ?
Pd_11 C9_13 C3_13 C2_13 -69.01(19) . . . . ?
C4_13 C9_13 C3_13 Pd_11 -116.4(3) . . . . ?
C8_13 C9_13 C3_13 Pd_11 59.7(2) . . . . ?
C4_13 C9_13 C8_13 C7_13 2.0(4) . . . . ?
C3_13 C9_13 C8_13 C7_13 -174.6(3) . . . . ?
Pd_11 C9_13 C8_13 C7_13 -122.8(3) . . . . ?
C4_13 C9_13 C8_13 C1_13 178.0(3) . . . . ?
C3_13 C9_13 C8_13 C1_13 1.5(3) . . . . ?
Pd_11 C9_13 C8_13 C1_13 53.28(19) . . . . ?
C4_13 C9_13 C8_13 Pd_11 124.7(3) . . . . ?
C3_13 C9_13 C8_13 Pd_11 -51.81(18) . . . . ?
C9_13 C8_13 C7_13 C6_13 -1.4(5) . . . . ?
C1_13 C8_13 C7_13 C6_13 -176.2(3) . . . . ?
Pd_11 C8_13 C7_13 C6_13 -92.1(4) . . . . ?
C5_13 C6_13 C7_13 C8_13 -0.6(5) . . . . ?
C7_13 C8_13 C1_13 C2_13 -177.7(3) . . . . ?
C9_13 C8_13 C1_13 C2_13 7.0(3) . . . . ?
Pd_11 C8_13 C1_13 C2_13 66.9(2) . . . . ?
C7_13 C8_13 C1_13 Pd_11 115.5(3) . . . . ?
C9_13 C8_13 C1_13 Pd_11 -59.9(2) . . . . ?
C8_13 C1_13 C2_13 C3_13 -12.9(3) . . . . ?
Pd_11 C1_13 C2_13 C3_13 61.7(2) . . . . ?
C8_13 C1_13 C2_13 Pd_11 -74.5(2) . . . . ?
C9_13 C3_13 C2_13 C1_13 13.7(3) . . . . ?
Pd_11 C3_13 C2_13 C1_13 -63.0(2) . . . . ?
C9_13 C3_13 C2_13 Pd_11 76.68(19) . . . . ?
C13_24 C18_24 C17_24 C16_24 1.2(5) . . . . ?
C18_24 C17_24 C16_24 C15_24 -0.7(6) . . . . ?
C17_24 C16_24 C15_24 C14_24 -1.4(6) . . . . ?
C16_24 C15_24 C14_24 C13_24 2.9(5) . . . . ?
C17_24 C18_24 C13_24 C14_24 0.2(5) . . . . ?
C17_24 C18_24 C13_24 P_24 177.8(3) . . . . ?
C15_24 C14_24 C13_24 C18_24 -2.3(5) . . . . ?
C15_24 C14_24 C13_24 P_24 179.9(3) . . . . ?
C18_24 C13_24 P_24 C1_24 -13.7(3) . . . . ?
C14_24 C13_24 P_24 C1_24 164.0(2) . . . . ?
C18_24 C13_24 P_24 C7_24 97.5(3) . . . . ?
C14_24 C13_24 P_24 C7_24 -84.9(3) . . . . ?
C18_24 C13_24 P_24 Pd_21 -137.4(2) . . . . ?
C14_24 C13_24 P_24 Pd_21 40.3(3) . . . . ?
C1_24 P_24 C7_24 C12_24 123.3(3) . . . . ?
C13_24 P_24 C7_24 C12_24 11.1(3) . . . . ?
Pd_21 P_24 C7_24 C12_24 -107.7(3) . . . . ?
C1_24 P_24 C7_24 C8_24 -58.4(3) . . . . ?
C13_24 P_24 C7_24 C8_24 -170.6(2) . . . . ?
Pd_21 P_24 C7_24 C8_24 70.6(2) . . . . ?
C12_24 C7_24 C8_24 C9_24 -1.7(5) . . . . ?
P_24 C7_24 C8_24 C9_24 180.0(2) . . . . ?
C7_24 C8_24 C9_24 C10_24 1.5(5) . . . . ?
C8_24 C9_24 C10_24 C11_24 -0.4(5) . . . . ?
C9_24 C10_24 C11_24 C12_24 -0.7(6) . . . . ?
C8_24 C7_24 C12_24 C11_24 0.6(5) . . . . ?
P_24 C7_24 C12_24 C11_24 178.9(3) . . . . ?
C10_24 C11_24 C12_24 C7_24 0.5(6) . . . . ?
C7_24 P_24 C1_24 C2_24 137.8(2) . . . . ?
C13_24 P_24 C1_24 C2_24 -109.9(2) . . . . ?
Pd_21 P_24 C1_24 C2_24 8.1(3) . . . . ?
C7_24 P_24 C1_24 C6_24 -44.1(3) . . . . ?
C13_24 P_24 C1_24 C6_24 68.2(3) . . . . ?
Pd_21 P_24 C1_24 C6_24 -173.8(2) . . . . ?
C6_24 C1_24 C2_24 C3_24 -1.5(5) . . . . ?
P_24 C1_24 C2_24 C3_24 176.6(3) . . . . ?
C1_24 C2_24 C3_24 C4_24 -0.7(5) . . . . ?
C2_24 C3_24 C4_24 C5_24 1.6(5) . . . . ?
C3_24 C4_24 C5_24 C6_24 -0.4(5) . . . . ?
C4_24 C5_24 C6_24 C1_24 -1.9(5) . . . . ?
C2_24 C1_24 C6_24 C5_24 2.8(5) . . . . ?
P_24 C1_24 C6_24 C5_24 -175.3(3) . . . . ?
C9_23 C4_23 C5_23 C6_23 -0.8(5) . . . . ?
C4_23 C5_23 C6_23 C7_23 0.7(5) . . . . ?
C5_23 C4_23 C9_23 C8_23 0.6(4) . . . . ?
C5_23 C4_23 C9_23 C3_23 173.8(3) . . . . ?
C5_23 C4_23 C9_23 Pd_21 92.9(3) . . . . ?
C4_23 C9_23 C3_23 C2_23 176.7(3) . . . . ?
C8_23 C9_23 C3_23 C2_23 -9.4(3) . . . . ?
Pd_21 C9_23 C3_23 C2_23 -69.6(2) . . . . ?
C4_23 C9_23 C3_23 Pd_21 -113.7(3) . . . . ?
C8_23 C9_23 C3_23 Pd_21 60.2(2) . . . . ?
C4_23 C9_23 C8_23 C7_23 -0.2(4) . . . . ?
C3_23 C9_23 C8_23 C7_23 -175.0(3) . . . . ?
Pd_21 C9_23 C8_23 C7_23 -123.2(3) . . . . ?
C4_23 C9_23 C8_23 C1_23 176.0(3) . . . . ?
C3_23 C9_23 C8_23 C1_23 1.3(3) . . . . ?
Pd_21 C9_23 C8_23 C1_23 53.07(19) . . . . ?
C4_23 C9_23 C8_23 Pd_21 123.0(3) . . . . ?
C3_23 C9_23 C8_23 Pd_21 -51.80(18) . . . . ?
C5_23 C6_23 C7_23 C8_23 -0.3(5) . . . . ?
C9_23 C8_23 C7_23 C6_23 0.1(4) . . . . ?
C1_23 C8_23 C7_23 C6_23 -175.1(3) . . . . ?
Pd_21 C8_23 C7_23 C6_23 -90.5(3) . . . . ?
C7_23 C8_23 C1_23 C2_23 -177.1(3) . . . . ?
C9_23 C8_23 C1_23 C2_23 7.2(3) . . . . ?
Pd_21 C8_23 C1_23 C2_23 66.5(2) . . . . ?
C7_23 C8_23 C1_23 Pd_21 116.4(3) . . . . ?
C9_23 C8_23 C1_23 Pd_21 -59.2(2) . . . . ?
C9_23 C3_23 C2_23 C1_23 14.0(3) . . . . ?
Pd_21 C3_23 C2_23 C1_23 -63.1(2) . . . . ?
C9_23 C3_23 C2_23 Pd_21 77.07(19) . . . . ?
C8_23 C1_23 C2_23 C3_23 -13.2(3) . . . . ?
Pd_21 C1_23 C2_23 C3_23 61.3(2) . . . . ?
C8_23 C1_23 C2_23 Pd_21 -74.4(2) . . . . ?
