#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:41:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178529 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063476.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_4063476
loop_
_publ_author_name
'Chan, Kai-Ting'
'Tsai, Yi-Hua'
'Lin, Wu-Shien'
'Wu, Jia-Rong'
'Chen, Shih-Jung'
'Liao, Fu-Xing'
'Hu, Ching-Han'
'Lee, Hon Man'
_publ_section_title
;
 Palladium Complexes with Carbene and Phosphine Ligands: Synthesis,
 Structural Characterization, and Direct Arylation Reactions between Aryl
 Halides and Alkynes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              463
_journal_page_last               472
_journal_paper_doi               10.1021/om9009203
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C74 H106 Cl4 N4 O P2 Pd2'
_chemical_formula_weight         1484.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.143(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8134(4)
_cell_length_b                   16.3899(4)
_cell_length_c                   27.0373(7)
_cell_measurement_temperature    100(2)
_cell_volume                     7255.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36779
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.8674
_exptl_absorpt_correction_T_min  0.7583
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         14688
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0665P)²+7.9072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                8880
_reflns_number_total             14688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9009203_si_001.cif
_cod_data_source_block           5
_cod_database_code               4063476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1549(3) 0.7395(3) 0.2795(2) 0.0219(11) Uani 1 1 d . . .
C2 C 0.2795(3) 0.8003(3) 0.3350(2) 0.0289(13) Uani 1 1 d . . .
H2A H 0.3290 0.7674 0.3486 0.035 Uiso 1 1 calc R . .
H2B H 0.2458 0.8004 0.3607 0.035 Uiso 1 1 calc R . .
C3 C 0.3042(3) 0.8870(4) 0.3262(2) 0.0315(14) Uani 1 1 d . . .
C4 C 0.3843(4) 0.9048(5) 0.3295(4) 0.091(4) Uani 1 1 d . . .
H4A H 0.4243 0.8630 0.3376 0.109 Uiso 1 1 calc R . .
C5 C 0.4080(5) 0.9843(5) 0.3212(5) 0.119(5) Uani 1 1 d . . .
H5A H 0.4638 0.9961 0.3226 0.143 Uiso 1 1 calc R . .
C6 C 0.3520(5) 1.0440(4) 0.3110(4) 0.073(3) Uani 1 1 d . . .
H6A H 0.3687 1.0984 0.3068 0.088 Uiso 1 1 calc R . .
C7 C 0.2736(4) 1.0277(4) 0.3069(3) 0.0443(17) Uani 1 1 d . . .
H7A H 0.2343 1.0704 0.2998 0.053 Uiso 1 1 calc R . .
C8 C 0.2487(4) 0.9478(4) 0.3130(2) 0.0357(15) Uani 1 1 d . . .
H8A H 0.1921 0.9358 0.3080 0.043 Uiso 1 1 calc R . .
C9 C 0.2629(4) 0.7534(4) 0.2448(2) 0.0337(14) Uani 1 1 d . . .
H9A H 0.3166 0.7655 0.2412 0.040 Uiso 1 1 calc R . .
C10 C 0.2018(4) 0.7239(4) 0.2091(2) 0.0355(15) Uani 1 1 d . . .
H10A H 0.2036 0.7109 0.1751 0.043 Uiso 1 1 calc R . .
C11 C 0.0512(3) 0.6941(4) 0.2038(2) 0.0323(14) Uani 1 1 d . . .
H11A H 0.0215 0.7449 0.1912 0.039 Uiso 1 1 calc R . .
H11B H 0.0229 0.6687 0.2282 0.039 Uiso 1 1 calc R . .
C12 C 0.0467(3) 0.6371(4) 0.1599(2) 0.0298(13) Uani 1 1 d . . .
C13 C 0.0329(3) 0.5541(4) 0.1642(2) 0.0321(14) Uani 1 1 d . . .
H13A H 0.0278 0.5325 0.1959 0.038 Uiso 1 1 calc R . .
C14 C 0.0264(4) 0.5030(4) 0.1233(2) 0.0431(16) Uani 1 1 d . . .
H14A H 0.0162 0.4465 0.1270 0.052 Uiso 1 1 calc R . .
C15 C 0.0344(4) 0.5325(4) 0.0772(3) 0.0477(18) Uani 1 1 d . . .
H15A H 0.0307 0.4964 0.0493 0.057 Uiso 1 1 calc R . .
C16 C 0.0479(4) 0.6143(4) 0.0715(2) 0.0471(18) Uani 1 1 d . . .
H16A H 0.0536 0.6350 0.0397 0.057 Uiso 1 1 calc R . .
C17 C 0.0532(4) 0.6667(4) 0.1125(2) 0.0396(16) Uani 1 1 d . . .
H17A H 0.0613 0.7234 0.1083 0.047 Uiso 1 1 calc R . .
C18 C 0.1704(3) 0.6429(4) 0.44016(19) 0.0237(12) Uani 1 1 d . . .
H18A H 0.2037 0.5929 0.4515 0.028 Uiso 1 1 calc R . .
C19 C 0.2313(4) 0.7143(4) 0.4493(2) 0.0403(16) Uani 1 1 d . . .
H19A H 0.2713 0.7071 0.4278 0.048 Uiso 1 1 calc R . .
H19B H 0.2016 0.7660 0.4393 0.048 Uiso 1 1 calc R . .
C20 C 0.2765(4) 0.7188(5) 0.5051(2) 0.055(2) Uani 1 1 d . . .
H20A H 0.3124 0.6705 0.5135 0.066 Uiso 1 1 calc R . .
H20B H 0.3115 0.7681 0.5104 0.066 Uiso 1 1 calc R . .
C21 C 0.2186(4) 0.7219(5) 0.5401(2) 0.0463(18) Uani 1 1 d . . .
H21A H 0.2503 0.7194 0.5758 0.056 Uiso 1 1 calc R . .
H21B H 0.1886 0.7743 0.5353 0.056 Uiso 1 1 calc R . .
C22 C 0.1586(3) 0.6528(5) 0.5305(2) 0.0403(17) Uani 1 1 d . . .
H22A H 0.1190 0.6595 0.5522 0.048 Uiso 1 1 calc R . .
H22B H 0.1879 0.6007 0.5398 0.048 Uiso 1 1 calc R . .
C23 C 0.1124(3) 0.6496(5) 0.4745(2) 0.0407(17) Uani 1 1 d . . .
H23A H 0.0750 0.6021 0.4691 0.049 Uiso 1 1 calc R . .
H23B H 0.0790 0.6996 0.4660 0.049 Uiso 1 1 calc R . .
C24 C 0.0414(3) 0.5586(3) 0.3674(2) 0.0211(12) Uani 1 1 d . . .
H24A H 0.0085 0.5834 0.3900 0.025 Uiso 1 1 calc R . .
C25 C 0.0634(3) 0.4734(3) 0.3891(2) 0.0314(14) Uani 1 1 d . . .
H25A H 0.0922 0.4431 0.3667 0.038 Uiso 1 1 calc R . .
H25B H 0.1007 0.4781 0.4230 0.038 Uiso 1 1 calc R . .
C26 C -0.0128(4) 0.4266(4) 0.3936(2) 0.0392(16) Uani 1 1 d . . .
H26A H -0.0382 0.4538 0.4188 0.047 Uiso 1 1 calc R . .
H26B H 0.0027 0.3706 0.4058 0.047 Uiso 1 1 calc R . .
C27 C -0.0744(4) 0.4224(4) 0.3425(3) 0.0475(18) Uani 1 1 d . . .
H27A H -0.0518 0.3884 0.3187 0.057 Uiso 1 1 calc R . .
H27B H -0.1252 0.3960 0.3472 0.057 Uiso 1 1 calc R . .
C28 C -0.0947(4) 0.5071(4) 0.3195(2) 0.0422(17) Uani 1 1 d . . .
H28A H -0.1240 0.5386 0.3411 0.051 Uiso 1 1 calc R . .
H28B H -0.1313 0.5016 0.2854 0.051 Uiso 1 1 calc R . .
C29 C -0.0177(3) 0.5532(4) 0.3151(2) 0.0297(13) Uani 1 1 d . . .
H29A H -0.0325 0.6088 0.3019 0.036 Uiso 1 1 calc R . .
H29B H 0.0091 0.5246 0.2910 0.036 Uiso 1 1 calc R . .
C30 C 0.2100(3) 0.5751(4) 0.3492(2) 0.0374(16) Uani 1 1 d . . .
H30A H 0.2452 0.6217 0.3434 0.045 Uiso 1 1 calc R . .
C31 C 0.1830(3) 0.5402(4) 0.2963(2) 0.0306(14) Uani 1 1 d . . .
H31A H 0.1519 0.4894 0.2979 0.037 Uiso 1 1 calc R . .
H31B H 0.1460 0.5796 0.2747 0.037 Uiso 1 1 calc R . .
C32 C 0.2522(5) 0.5220(7) 0.2723(3) 0.093(3) Uani 1 1 d . . .
H32A H 0.2312 0.4927 0.2399 0.111 Uiso 1 1 calc R . .
H32B H 0.2765 0.5740 0.2643 0.111 Uiso 1 1 calc R . .
C33 C 0.3157(6) 0.4726(5) 0.3045(3) 0.080(3) Uani 1 1 d . . .
H33A H 0.3638 0.4710 0.2892 0.097 Uiso 1 1 calc R . .
H33B H 0.2953 0.4161 0.3053 0.097 Uiso 1 1 calc R . .
C34 C 0.3425(4) 0.5033(5) 0.3584(3) 0.057(2) Uani 1 1 d U . .
H34A H 0.3762 0.5529 0.3589 0.069 Uiso 1 1 calc R . .
H34B H 0.3768 0.4612 0.3794 0.069 Uiso 1 1 calc R . .
C35 C 0.2686(5) 0.5234(6) 0.3818(3) 0.075(2) Uani 1 1 d U . .
H35A H 0.2416 0.4719 0.3880 0.090 Uiso 1 1 calc R . .
H35B H 0.2885 0.5508 0.4149 0.090 Uiso 1 1 calc R . .
C36 C 0.6939(3) 0.8116(3) 0.3397(2) 0.0244(12) Uani 1 1 d . . .
C37 C 0.7757(4) 0.7266(3) 0.2922(2) 0.0291(13) Uani 1 1 d . . .
H37A H 0.7356 0.6838 0.2954 0.035 Uiso 1 1 calc R . .
H37B H 0.8309 0.7052 0.3075 0.035 Uiso 1 1 calc R . .
C38 C 0.7699(3) 0.7431(3) 0.2368(2) 0.0269(12) Uani 1 1 d . . .
C39 C 0.6936(4) 0.7496(4) 0.2040(2) 0.0385(15) Uani 1 1 d . . .
H39A H 0.6455 0.7458 0.2167 0.046 Uiso 1 1 calc R . .
C40 C 0.6880(5) 0.7617(4) 0.1525(3) 0.0538(19) Uani 1 1 d . . .
H40A H 0.6358 0.7654 0.1300 0.065 Uiso 1 1 calc R . .
C41 C 0.7572(5) 0.7683(4) 0.1335(3) 0.057(2) Uani 1 1 d . . .
H41A H 0.7529 0.7757 0.0981 0.069 Uiso 1 1 calc R . .
C42 C 0.8325(5) 0.7642(5) 0.1664(3) 0.059(2) Uani 1 1 d . . .
H42A H 0.8806 0.7707 0.1540 0.071 Uiso 1 1 calc R . .
C43 C 0.8386(4) 0.7507(4) 0.2175(2) 0.0431(16) Uani 1 1 d . . .
H43A H 0.8911 0.7464 0.2397 0.052 Uiso 1 1 calc R . .
C44 C 0.8135(3) 0.8641(4) 0.3306(2) 0.0288(13) Uani 1 1 d . . .
H44A H 0.8643 0.8694 0.3211 0.035 Uiso 1 1 calc R . .
C45 C 0.7788(3) 0.9192(4) 0.3565(2) 0.0328(14) Uani 1 1 d . . .
H45A H 0.8005 0.9707 0.3688 0.039 Uiso 1 1 calc R . .
C46 C 0.6500(4) 0.9273(4) 0.3878(2) 0.0362(15) Uani 1 1 d . . .
H46A H 0.6758 0.9307 0.4245 0.043 Uiso 1 1 calc R . .
H46B H 0.5998 0.8942 0.3839 0.043 Uiso 1 1 calc R . .
C47 C 0.6272(3) 1.0119(4) 0.3679(2) 0.0312(14) Uani 1 1 d . . .
C48 C 0.6114(5) 1.0308(5) 0.3176(3) 0.056(2) Uani 1 1 d . . .
H48A H 0.6200 0.9910 0.2938 0.067 Uiso 1 1 calc R . .
C49 C 0.5831(5) 1.1075(5) 0.3008(3) 0.064(2) Uani 1 1 d . . .
H49A H 0.5731 1.1195 0.2655 0.077 Uiso 1 1 calc R . .
C50 C 0.5693(4) 1.1650(4) 0.3327(4) 0.064(2) Uani 1 1 d . . .
H50A H 0.5469 1.2163 0.3205 0.077 Uiso 1 1 calc R . .
C51 C 0.5883(7) 1.1479(5) 0.3835(4) 0.111(4) Uani 1 1 d . . .
H51A H 0.5822 1.1891 0.4071 0.133 Uiso 1 1 calc R . .
C52 C 0.6162(6) 1.0723(5) 0.4008(3) 0.078(3) Uani 1 1 d . . .
H52A H 0.6280 1.0614 0.4363 0.094 Uiso 1 1 calc R . .
C53 C 0.7509(3) 0.6773(4) 0.4311(2) 0.0335(14) Uani 1 1 d . . .
H53A H 0.7780 0.6906 0.4028 0.040 Uiso 1 1 calc R . .
C54 C 0.8011(4) 0.6082(4) 0.4591(2) 0.0412(16) Uani 1 1 d . . .
H54A H 0.7951 0.5594 0.4370 0.049 Uiso 1 1 calc R . .
H54B H 0.7810 0.5943 0.4898 0.049 Uiso 1 1 calc R . .
C55 C 0.8908(3) 0.6326(4) 0.4745(2) 0.0307(14) Uani 1 1 d . . .
H55A H 0.9220 0.5882 0.4950 0.037 Uiso 1 1 calc R . .
H55B H 0.9122 0.6395 0.4436 0.037 Uiso 1 1 calc R . .
C56 C 0.9038(3) 0.7110(4) 0.5049(3) 0.0408(16) Uani 1 1 d . . .
H56A H 0.8901 0.7016 0.5382 0.049 Uiso 1 1 calc R . .
H56B H 0.9623 0.7263 0.5114 0.049 Uiso 1 1 calc R . .
C57 C 0.8536(4) 0.7797(4) 0.4787(3) 0.0483(18) Uani 1 1 d . . .
H57A H 0.8725 0.7950 0.4478 0.058 Uiso 1 1 calc R . .
H57B H 0.8599 0.8278 0.5014 0.058 Uiso 1 1 calc R . .
C58 C 0.7617(3) 0.7539(4) 0.4637(2) 0.0303(13) Uani 1 1 d . . .
H58A H 0.7416 0.7437 0.4948 0.036 Uiso 1 1 calc R . .
H58B H 0.7290 0.7988 0.4446 0.036 Uiso 1 1 calc R . .
C59 C 0.5754(3) 0.6659(4) 0.4443(2) 0.0297(13) Uani 1 1 d . . .
H59A H 0.5230 0.6403 0.4259 0.036 Uiso 1 1 calc R . .
C60 C 0.5516(4) 0.7529(4) 0.4553(3) 0.0443(17) Uani 1 1 d . . .
H60A H 0.5345 0.7834 0.4231 0.053 Uiso 1 1 calc R . .
H60B H 0.5995 0.7811 0.4766 0.053 Uiso 1 1 calc R . .
C61 C 0.4816(4) 0.7516(5) 0.4830(3) 0.0535(19) Uani 1 1 d . . .
H61A H 0.4694 0.8080 0.4922 0.064 Uiso 1 1 calc R . .
H61B H 0.4319 0.7289 0.4604 0.064 Uiso 1 1 calc R . .
C62 C 0.5056(5) 0.6995(7) 0.5311(3) 0.073(3) Uani 1 1 d . . .
H62A H 0.5516 0.7260 0.5551 0.088 Uiso 1 1 calc R . .
H62B H 0.4589 0.6968 0.5477 0.088 Uiso 1 1 calc R . .
C63 C 0.5302(4) 0.6141(6) 0.5202(3) 0.064(2) Uani 1 1 d . . .
H63A H 0.4830 0.5857 0.4985 0.076 Uiso 1 1 calc R . .
H63B H 0.5466 0.5834 0.5525 0.076 Uiso 1 1 calc R . .
C64 C 0.6013(4) 0.6156(5) 0.4935(2) 0.0457(18) Uani 1 1 d . . .
H64A H 0.6153 0.5593 0.4854 0.055 Uiso 1 1 calc R . .
H64B H 0.6499 0.6405 0.5160 0.055 Uiso 1 1 calc R . .
C65 C 0.6397(4) 0.5519(4) 0.3806(3) 0.0434(17) Uani 1 1 d . . .
H65A H 0.6737 0.5238 0.4110 0.052 Uiso 1 1 calc R . .
C66 C 0.5634(5) 0.5060(5) 0.3691(3) 0.065(2) Uani 1 1 d . . .
H66A H 0.5286 0.5257 0.3367 0.078 Uiso 1 1 calc R . .
H66B H 0.5336 0.5150 0.3963 0.078 Uiso 1 1 calc R . .
C67 C 0.5808(4) 0.4132(4) 0.3648(3) 0.0479(19) Uani 1 1 d . . .
H67A H 0.6113 0.3924 0.3981 0.057 Uiso 1 1 calc R . .
H67B H 0.5284 0.3831 0.3553 0.057 Uiso 1 1 calc R . .
C68 C 0.6302(4) 0.3984(4) 0.3250(3) 0.0504(19) Uani 1 1 d . . .
H68A H 0.6444 0.3398 0.3251 0.061 Uiso 1 1 calc R . .
H68B H 0.5957 0.4115 0.2911 0.061 Uiso 1 1 calc R . .
C69 C 0.7036(5) 0.4453(5) 0.3326(3) 0.062(2) Uani 1 1 d . . .
H69A H 0.7293 0.4369 0.3034 0.074 Uiso 1 1 calc R . .
H69B H 0.7424 0.4259 0.3636 0.074 Uiso 1 1 calc R . .
C70 C 0.6869(4) 0.5382(4) 0.3381(3) 0.0426(17) Uani 1 1 d . . .
H70A H 0.7394 0.5681 0.3465 0.051 Uiso 1 1 calc R . .
H70B H 0.6544 0.5596 0.3055 0.051 Uiso 1 1 calc R . .
Cl1 Cl -0.01329(8) 0.75662(9) 0.37938(5) 0.0302(3) Uani 1 1 d . . .
Cl2 Cl 0.02662(9) 0.86393(9) 0.28219(5) 0.0330(3) Uani 1 1 d . . .
Cl3 Cl 0.54045(10) 0.82976(10) 0.26309(6) 0.0426(4) Uani 1 1 d . . .
Cl4 Cl 0.46367(8) 0.68617(9) 0.32663(5) 0.0323(3) Uani 1 1 d . . .
N1 N 0.2333(3) 0.7633(3) 0.28831(17) 0.0237(10) Uani 1 1 d . . .
N2 N 0.1348(3) 0.7156(3) 0.23075(18) 0.0281(11) Uani 1 1 d . . .
N3 N 0.7064(3) 0.8861(3) 0.36159(17) 0.0270(11) Uani 1 1 d . . .
N4 N 0.7607(2) 0.7987(3) 0.32064(17) 0.0244(10) Uani 1 1 d . . .
P1 P 0.12748(8) 0.62899(8) 0.37072(5) 0.0173(3) Uani 1 1 d . . .
P2 P 0.64182(8) 0.66031(9) 0.39906(5) 0.0223(3) Uani 1 1 d . . .
Pd1 Pd 0.08048(2) 0.74499(2) 0.327373(14) 0.01921(11) Uani 1 1 d . . .
Pd2 Pd 0.59273(2) 0.74617(3) 0.333273(15) 0.02338(12) Uani 1 1 d . . .
C71 C 0.1730(10) 0.9565(9) 0.4331(6) 0.117(5) Uani 0.50 1 d PGU A 1
H71A H 0.1984 0.9175 0.4133 0.140 Uiso 0.50 1 calc PR A 1
H71B H 0.1150 0.9416 0.4298 0.140 Uiso 0.50 1 calc PR A 1
C72 C 0.1815(9) 1.0427(9) 0.4166(5) 0.101(4) Uani 0.50 1 d PGU A 1
H72A H 0.1751 1.0455 0.3793 0.122 Uiso 0.50 1 calc PR A 1
H72B H 0.1397 1.0781 0.4262 0.122 Uiso 0.50 1 calc PR A 1
O1 O 0.2608(9) 1.0673(7) 0.4419(6) 0.130(4) Uani 0.50 1 d PGU A 1
C73 C 0.2848(10) 1.0201(10) 0.4874(6) 0.143(5) Uani 0.50 1 d PGU A 1
H73A H 0.2924 1.0561 0.5176 0.172 Uiso 0.50 1 calc PR A 1
H73B H 0.3371 0.9919 0.4881 0.172 Uiso 0.50 1 calc PR A 1
C74 C 0.2187(12) 0.9585(10) 0.4883(6) 0.138(5) Uani 0.50 1 d PGU A 1
H74A H 0.1828 0.9765 0.5106 0.165 Uiso 0.50 1 calc PR A 1
H74B H 0.2420 0.9044 0.4997 0.165 Uiso 0.50 1 calc PR A 1
C71A C 0.3793(11) 1.0519(15) 0.4651(9) 0.179(6) Uani 0.50 1 d PGU B 2
H71C H 0.4098 1.0473 0.5009 0.214 Uiso 0.50 1 calc PR B 2
H71D H 0.4141 1.0791 0.4451 0.214 Uiso 0.50 1 calc PR B 2
C72A C 0.3003(14) 1.0967(9) 0.4610(9) 0.178(6) Uani 0.50 1 d PGU B 2
H72C H 0.3071 1.1419 0.4859 0.213 Uiso 0.50 1 calc PR B 2
H72D H 0.2808 1.1194 0.4264 0.213 Uiso 0.50 1 calc PR B 2
O1A O 0.2447(10) 1.0382(12) 0.4715(7) 0.172(5) Uani 0.50 1 d PGU B 2
C73A C 0.2708(13) 0.9592(9) 0.4589(8) 0.165(6) Uani 0.50 1 d PGU B 2
H73C H 0.2294 0.9350 0.4308 0.197 Uiso 0.50 1 calc PR B 2
H73D H 0.2780 0.9225 0.4887 0.197 Uiso 0.50 1 calc PR B 2
C74A C 0.3507(14) 0.9691(13) 0.4432(9) 0.175(6) Uani 0.50 1 d PGU B 2
H74C H 0.3426 0.9687 0.4057 0.210 Uiso 0.50 1 calc PR B 2
H74D H 0.3899 0.9257 0.4578 0.210 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Pd Pd -0.9988 1.0072 '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'
P P 0.1023 0.0942 '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'
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
_geom_angle_publ_flag
N2 C1 N1 106.1(4) . . ?
N2 C1 Pd1 126.5(4) . . ?
N1 C1 Pd1 127.3(4) . . ?
N1 C2 C3 111.4(5) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C8 C3 C4 118.2(6) . . ?
C8 C3 C2 122.2(5) . . ?
C4 C3 C2 119.6(6) . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C7 C6 C5 120.6(7) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C6 C7 C8 119.9(7) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C3 C8 C7 120.8(6) . . ?
C3 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C10 C9 N1 106.9(5) . . ?
C10 C9 H9A 126.6 . . ?
N1 C9 H9A 126.6 . . ?
C9 C10 N2 107.2(5) . . ?
C9 C10 H10A 126.4 . . ?
N2 C10 H10A 126.4 . . ?
N2 C11 C12 114.3(5) . . ?
N2 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C17 117.8(6) . . ?
C13 C12 C11 121.5(5) . . ?
C17 C12 C11 120.6(5) . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 120.7(6) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C17 119.7(6) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C12 120.9(6) . . ?
C16 C17 H17A 119.6 . . ?
C12 C17 H17A 119.6 . . ?
C23 C18 C19 110.4(5) . . ?
C23 C18 P1 118.4(4) . . ?
C19 C18 P1 110.2(4) . . ?
C23 C18 H18A 105.6 . . ?
C19 C18 H18A 105.6 . . ?
P1 C18 H18A 105.6 . . ?
C20 C19 C18 111.0(5) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 112.1(5) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 111.8(6) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 111.5(5) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C18 C23 C22 111.0(5) . . ?
C18 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C29 C24 C25 110.6(5) . . ?
C29 C24 P1 114.8(4) . . ?
C25 C24 P1 115.9(4) . . ?
C29 C24 H24A 104.7 . . ?
C25 C24 H24A 104.7 . . ?
P1 C24 H24A 104.7 . . ?
C26 C25 C24 110.9(5) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 111.2(5) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 111.6(5) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 111.6(5) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C24 109.9(4) . . ?
C28 C29 H29A 109.7 . . ?
C24 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C24 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C35 C30 C31 111.9(6) . . ?
C35 C30 P1 123.2(5) . . ?
C31 C30 P1 113.2(4) . . ?
C35 C30 H30A 101.5 . . ?
C31 C30 H30A 101.5 . . ?
P1 C30 H30A 101.5 . . ?
C32 C31 C30 113.1(6) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 109.0 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 112.9(8) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 114.2(6) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 111.9(7) . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C30 C35 C34 112.1(6) . . ?
C30 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C30 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
N3 C36 N4 104.4(5) . . ?
N3 C36 Pd2 124.8(4) . . ?
N4 C36 Pd2 130.6(4) . . ?
N4 C37 C38 113.4(4) . . ?
N4 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
N4 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C43 C38 C39 118.9(6) . . ?
C43 C38 C37 121.6(5) . . ?
C39 C38 C37 119.4(5) . . ?
C40 C39 C38 119.5(6) . . ?
C40 C39 H39A 120.2 . . ?
C38 C39 H39A 120.2 . . ?
C41 C40 C39 121.0(7) . . ?
C41 C40 H40A 119.5 . . ?
C39 C40 H40A 119.5 . . ?
C42 C41 C40 119.1(7) . . ?
C42 C41 H41A 120.5 . . ?
C40 C41 H41A 120.5 . . ?
C41 C42 C43 120.4(7) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C42 C43 C38 121.1(6) . . ?
C42 C43 H43A 119.5 . . ?
C38 C43 H43A 119.5 . . ?
C45 C44 N4 106.5(5) . . ?
C45 C44 H44A 126.7 . . ?
N4 C44 H44A 126.7 . . ?
C44 C45 N3 106.6(5) . . ?
C44 C45 H45A 126.7 . . ?
N3 C45 H45A 126.7 . . ?
N3 C46 C47 113.0(5) . . ?
N3 C46 H46A 109.0 . . ?
C47 C46 H46A 109.0 . . ?
N3 C46 H46B 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C52 117.4(6) . . ?
C48 C47 C46 122.9(6) . . ?
C52 C47 C46 119.6(6) . . ?
C47 C48 C49 120.6(7) . . ?
C47 C48 H48A 119.7 . . ?
C49 C48 H48A 119.7 . . ?
C50 C49 C48 121.8(8) . . ?
C50 C49 H49A 119.1 . . ?
C48 C49 H49A 119.1 . . ?
C49 C50 C51 118.1(7) . . ?
C49 C50 H50A 120.9 . . ?
C51 C50 H50A 120.9 . . ?
C50 C51 C52 120.9(8) . . ?
C50 C51 H51A 119.6 . . ?
C52 C51 H51A 119.6 . . ?
C51 C52 C47 121.1(8) . . ?
C51 C52 H52A 119.5 . . ?
C47 C52 H52A 119.5 . . ?
C54 C53 C58 110.5(5) . . ?
C54 C53 P2 120.0(4) . . ?
C58 C53 P2 111.6(4) . . ?
C54 C53 H53A 104.4 . . ?
C58 C53 H53A 104.4 . . ?
P2 C53 H53A 104.4 . . ?
C53 C54 C55 110.2(5) . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C54 112.6(5) . . ?
C56 C55 H55A 109.1 . . ?
C54 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
C57 C56 C55 112.8(5) . . ?
C57 C56 H56A 109.0 . . ?
C55 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C55 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 C58 109.9(6) . . ?
C56 C57 H57A 109.7 . . ?
C58 C57 H57A 109.7 . . ?
C56 C57 H57B 109.7 . . ?
C58 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C53 C58 C57 110.8(5) . . ?
C53 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C60 C59 C64 111.4(5) . . ?
C60 C59 P2 113.8(4) . . ?
C64 C59 P2 117.0(4) . . ?
C60 C59 H59A 104.4 . . ?
C64 C59 H59A 104.4 . . ?
P2 C59 H59A 104.4 . . ?
C59 C60 C61 110.4(6) . . ?
C59 C60 H60A 109.6 . . ?
C61 C60 H60A 109.6 . . ?
C59 C60 H60B 109.6 . . ?
C61 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
C62 C61 C60 109.8(6) . . ?
C62 C61 H61A 109.7 . . ?
C60 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
C60 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C63 C62 C61 112.6(6) . . ?
C63 C62 H62A 109.1 . . ?
C61 C62 H62A 109.1 . . ?
C63 C62 H62B 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C62 C63 C64 110.8(7) . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 C59 108.6(5) . . ?
C63 C64 H64A 110.0 . . ?
C59 C64 H64A 110.0 . . ?
C63 C64 H64B 110.0 . . ?
C59 C64 H64B 110.0 . . ?
H64A C64 H64B 108.3 . . ?
C66 C65 C70 109.9(6) . . ?
C66 C65 P2 121.1(5) . . ?
C70 C65 P2 111.0(4) . . ?
C66 C65 H65A 104.4 . . ?
C70 C65 H65A 104.4 . . ?
P2 C65 H65A 104.4 . . ?
C65 C66 C67 110.4(6) . . ?
C65 C66 H66A 109.6 . . ?
C67 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
C67 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C68 C67 C66 110.5(6) . . ?
C68 C67 H67A 109.6 . . ?
C66 C67 H67A 109.6 . . ?
C68 C67 H67B 109.6 . . ?
C66 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C69 C68 C67 114.0(6) . . ?
C69 C68 H68A 108.7 . . ?
C67 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
C67 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C68 C69 C70 111.6(6) . . ?
C68 C69 H69A 109.3 . . ?
C70 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C70 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C65 C70 C69 110.2(5) . . ?
C65 C70 H70A 109.6 . . ?
C69 C70 H70A 109.6 . . ?
C65 C70 H70B 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C1 N1 C9 110.0(5) . . ?
C1 N1 C2 125.7(4) . . ?
C9 N1 C2 124.1(4) . . ?
C1 N2 C10 109.8(5) . . ?
C1 N2 C11 123.7(4) . . ?
C10 N2 C11 126.0(5) . . ?
C36 N3 C45 111.5(5) . . ?
C36 N3 C46 125.0(5) . . ?
C45 N3 C46 123.5(5) . . ?
C36 N4 C44 111.0(5) . . ?
C36 N4 C37 125.7(5) . . ?
C44 N4 C37 123.3(4) . . ?
C24 P1 C30 108.9(3) . . ?
C24 P1 C18 104.3(2) . . ?
C30 P1 C18 103.2(2) . . ?
C24 P1 Pd1 108.75(17) . . ?
C30 P1 Pd1 115.8(2) . . ?
C18 P1 Pd1 115.15(19) . . ?
C59 P2 C65 104.6(3) . . ?
C59 P2 C53 111.5(3) . . ?
C65 P2 C53 103.1(3) . . ?
C59 P2 Pd2 108.82(19) . . ?
C65 P2 Pd2 113.8(2) . . ?
C53 P2 Pd2 114.6(2) . . ?
C1 Pd1 P1 95.77(14) . . ?
C1 Pd1 Cl1 176.06(15) . . ?
P1 Pd1 Cl1 87.78(5) . . ?
C1 Pd1 Cl2 85.72(15) . . ?
P1 Pd1 Cl2 177.88(5) . . ?
Cl1 Pd1 Cl2 90.69(5) . . ?
C36 Pd2 P2 96.59(15) . . ?
C36 Pd2 Cl3 84.90(15) . . ?
P2 Pd2 Cl3 177.49(6) . . ?
C36 Pd2 Cl4 171.96(16) . . ?
P2 Pd2 Cl4 88.02(5) . . ?
Cl3 Pd2 Cl4 90.74(6) . . ?
C72 C71 C74 102.2 . . ?
C72 C71 H71A 111.3 . . ?
C74 C71 H71A 111.3 . . ?
C72 C71 H71B 111.3 . . ?
C74 C71 H71B 111.3 . . ?
H71A C71 H71B 109.2 . . ?
O1 C72 C71 105.6 . . ?
O1 C72 H72A 110.6 . . ?
C71 C72 H72A 110.6 . . ?
O1 C72 H72B 110.6 . . ?
C71 C72 H72B 110.6 . . ?
H72A C72 H72B 108.8 . . ?
C72 O1 C73 108.2 . . ?
O1 C73 C74 108.1 . . ?
O1 C73 H73A 110.1 . . ?
C74 C73 H73A 110.1 . . ?
O1 C73 H73B 110.1 . . ?
C74 C73 H73B 110.1 . . ?
H73A C73 H73B 108.4 . . ?
C73 C74 C71 102.1 . . ?
C73 C74 H74A 111.3 . . ?
C71 C74 H74A 111.3 . . ?
C73 C74 H74B 111.3 . . ?
C71 C74 H74B 111.3 . . ?
H74A C74 H74B 109.2 . . ?
C72A C71A C74A 102.3 . . ?
C72A C71A H71C 111.3 . . ?
C74A C71A H71C 111.3 . . ?
C72A C71A H71D 111.3 . . ?
C74A C71A H71D 111.3 . . ?
H71C C71A H71D 109.2 . . ?
O1A C72A C71A 105.6 . . ?
O1A C72A H72C 110.6 . . ?
C71A C72A H72C 110.6 . . ?
O1A C72A H72D 110.6 . . ?
C71A C72A H72D 110.6 . . ?
H72C C72A H72D 108.8 . . ?
C72A O1A C73A 108.2 . . ?
O1A C73A C74A 108.1 . . ?
O1A C73A H73C 110.1 . . ?
C74A C73A H73C 110.1 . . ?
O1A C73A H73D 110.1 . . ?
C74A C73A H73D 110.1 . . ?
H73C C73A H73D 108.4 . . ?
C73A C74A C71A 102.1 . . ?
C73A C74A H74C 111.3 . . ?
C71A C74A H74C 111.3 . . ?
C73A C74A H74D 111.3 . . ?
C71A C74A H74D 111.3 . . ?
H74C C74A H74D 109.2 . . ?
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
C1 N2 1.342(7) . ?
C1 N1 1.343(6) . ?
C1 Pd1 1.997(5) . ?
C2 N1 1.456(7) . ?
C2 C3 1.514(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.357(8) . ?
C3 C4 1.361(9) . ?
C4 C5 1.395(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.343(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.325(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.397(9) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.332(9) . ?
C9 N1 1.388(7) . ?
C9 H9A 0.9500 . ?
C10 N2 1.389(7) . ?
C10 H10A 0.9500 . ?
C11 N2 1.471(7) . ?
C11 C12 1.500(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.390(8) . ?
C12 C17 1.395(8) . ?
C13 C14 1.372(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.372(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.375(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(9) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.497(7) . ?
C18 C19 1.536(8) . ?
C18 P1 1.866(5) . ?
C18 H18A 1.0000 . ?
C19 C20 1.529(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.505(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.499(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.537(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.534(7) . ?
C24 C25 1.527(7) . ?
C24 P1 1.837(5) . ?
C24 H24A 1.0000 . ?
C25 C26 1.521(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.527(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.527(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.439(9) . ?
C30 C31 1.513(8) . ?
C30 P1 1.846(5) . ?
C30 H30A 1.0000 . ?
C31 C32 1.485(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.459(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.509(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.552(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N3 1.354(7) . ?
C36 N4 1.354(6) . ?
C36 Pd2 1.984(5) . ?
C37 N4 1.464(7) . ?
C37 C38 1.502(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.377(8) . ?
C38 C39 1.388(8) . ?
C39 C40 1.390(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.378(11) . ?
C40 H40A 0.9500 . ?
C41 C42 1.374(10) . ?
C41 H41A 0.9500 . ?
C42 C43 1.378(9) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C45 1.356(8) . ?
C44 N4 1.378(7) . ?
C44 H44A 0.9500 . ?
C45 N3 1.367(7) . ?
C45 H45A 0.9500 . ?
C46 N3 1.469(7) . ?
C46 C47 1.505(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.360(9) . ?
C47 C52 1.372(9) . ?
C48 C49 1.385(10) . ?
C48 H48A 0.9500 . ?
C49 C50 1.332(11) . ?
C49 H49A 0.9500 . ?
C50 C51 1.366(13) . ?
C50 H50A 0.9500 . ?
C51 C52 1.370(11) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.508(8) . ?
C53 C58 1.521(8) . ?
C53 P2 1.863(5) . ?
C53 H53A 1.0000 . ?
C54 C55 1.524(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.514(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.487(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.563(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.528(9) . ?
C59 C64 1.542(8) . ?
C59 P2 1.835(5) . ?
C59 H59A 1.0000 . ?
C60 C61 1.532(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.531(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.508(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.531(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.459(9) . ?
C65 C70 1.555(8) . ?
C65 P2 1.844(7) . ?
C65 H65A 1.0000 . ?
C66 C67 1.559(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.520(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.429(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.562(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
Cl1 Pd1 2.3468(12) . ?
Cl2 Pd1 2.3684(14) . ?
Cl3 Pd2 2.3434(15) . ?
Cl4 Pd2 2.3518(14) . ?
P1 Pd1 2.2785(14) . ?
P2 Pd2 2.2712(15) . ?
C71 C72 1.4990 . ?
C71 C74 1.5148 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 O1 1.4120 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O1 C73 1.4323 . ?
C73 C74 1.5056 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C71A C72A 1.4990 . ?
C71A C74A 1.5145 . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A O1A 1.4121 . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
O1A C73A 1.4320 . ?
C73A C74A 1.5063 . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
