# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'D.A. Leigh' _publ_contact_author_address ; Department of Chemistry The University of Edinburgh Edinburgh EH9 3JJ UNITED KINGDOM ; _publ_contact_author_email DAVID.LEIGH@ED.AC.UK _publ_section_title ; Half-rotation in a [2]catenane via interconvertible Pd(II) coordination modes ; loop_ _publ_author_name 'D.A. Leigh' 'Paul J. Lusby' 'Alexandra M.Z. Slawin' 'D.Barney Walker' data_Pd(1H2)Cl2MeCN _database_code_depnum_ccdc_archive 'CCDC 279771' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C64 H79 Cl2 N5 O8 Pd.C2 H3 N' _chemical_formula_sum 'C66 H82 Cl2 N6 O8 Pd' _chemical_formula_weight 1264.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8106(8) _cell_length_b 25.305(2) _cell_length_c 26.820(2) _cell_angle_alpha 73.971(4) _cell_angle_beta 82.771(6) _cell_angle_gamma 88.050(6) _cell_volume 6348.3(9) _cell_formula_units_Z 4 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 21774 _cell_measurement_theta_min 1.5822 _cell_measurement_theta_max 25.3491 _exptl_crystal_description Plate _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.2000 _exptl_crystal_size_mid 0.1000 _exptl_crystal_size_min 0.0300 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.323 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2656 _exptl_absorpt_coefficient_mu 0.435 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7991 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type CCD _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 0.83 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40751 _diffrn_reflns_av_R_equivalents 0.0258 _diffrn_reflns_av_sigmaI/netI 0.0606 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 25.35 _reflns_number_total 21993 _reflns_number_gt 18202 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2004)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2004)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+14.5879P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21993 _refine_ls_number_parameters 1516 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0655 _refine_ls_R_factor_gt 0.0524 _refine_ls_wR_factor_ref 0.1346 _refine_ls_wR_factor_gt 0.1226 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 0.74203(3) -0.371785(11) 1.658399(10) 0.01894(8) Uani 1 1 d . . . Cl1 Cl 0.68450(9) -0.45899(4) 1.70966(4) 0.0271(2) Uani 1 1 d . . . Cl2 Cl 0.79773(11) -0.28571(4) 1.60698(4) 0.0371(2) Uani 1 1 d . . . C1 C 0.5006(4) -0.09216(18) 1.15176(16) 0.0354(10) Uani 1 1 d . . . H1A H 0.5745 -0.0696 1.1275 0.043 Uiso 1 1 calc R . . H1B H 0.4407 -0.1053 1.1306 0.043 Uiso 1 1 calc R . . N2 N 0.4192(3) -0.05738(14) 1.17989(13) 0.0294(7) Uani 1 1 d D . . H2N H 0.464(4) -0.0316(13) 1.1941(15) 0.033(11) Uiso 1 1 d D . . C3 C 0.2823(4) -0.05303(17) 1.18192(15) 0.0290(9) Uani 1 1 d . . . O3 O 0.2097(3) -0.08203(13) 1.16578(12) 0.0406(7) Uani 1 1 d . . . C4 C 0.2200(4) -0.00822(16) 1.20464(14) 0.0258(8) Uani 1 1 d . . . N5 N 0.3049(3) 0.01988(13) 1.22361(11) 0.0235(7) Uani 1 1 d . . . C6 C 0.2508(4) 0.06112(16) 1.24224(14) 0.0258(8) Uani 1 1 d . . . C7 C 0.1136(4) 0.07588(19) 1.24180(16) 0.0337(10) Uani 1 1 d . . . H7A H 0.0789 0.1055 1.2550 0.040 Uiso 1 1 calc R . . C8 C 0.0282(4) 0.0466(2) 1.22186(16) 0.0376(10) Uani 1 1 d . . . H8A H -0.0662 0.0560 1.2210 0.045 Uiso 1 1 calc R . . C9 C 0.0811(4) 0.00393(18) 1.20342(15) 0.0327(9) Uani 1 1 d . . . H9A H 0.0239 -0.0170 1.1900 0.039 Uiso 1 1 calc R . . C10 C 0.3448(4) 0.09301(16) 1.26359(15) 0.0277(8) Uani 1 1 d . . . O10 O 0.2975(3) 0.12684(13) 1.28612(12) 0.0408(7) Uani 1 1 d . . . N11 N 0.4787(3) 0.08113(13) 1.25624(12) 0.0248(7) Uani 1 1 d D . . H11N H 0.508(4) 0.0548(12) 1.2362(13) 0.028(10) Uiso 1 1 d D . . C12 C 0.5835(4) 0.10997(16) 1.27336(15) 0.0281(8) Uani 1 1 d . . . H12A H 0.5483 0.1468 1.2746 0.034 Uiso 1 1 calc R . . H12B H 0.6665 0.1153 1.2474 0.034 Uiso 1 1 calc R . . C13 C 0.6229(4) 0.07928(16) 1.32649(15) 0.0275(8) Uani 1 1 d . . . C14 C 0.7560(4) 0.06216(17) 1.33297(16) 0.0308(9) Uani 1 1 d . . . H14A H 0.8251 0.0718 1.3038 0.037 Uiso 1 1 calc R . . C15 C 0.7921(4) 0.03105(18) 1.38106(17) 0.0341(9) Uani 1 1 d . . . H15A H 0.8848 0.0201 1.3846 0.041 Uiso 1 1 calc R . . C16 C 0.6926(4) 0.01630(18) 1.42344(16) 0.0348(10) Uani 1 1 d . . . C17 C 0.5588(4) 0.0351(2) 1.41832(17) 0.0418(11) Uani 1 1 d . . . H17A H 0.4902 0.0261 1.4477 0.050 Uiso 1 1 calc R . . C18 C 0.5258(4) 0.06662(19) 1.37063(16) 0.0381(10) Uani 1 1 d . . . H18A H 0.4346 0.0800 1.3678 0.046 Uiso 1 1 calc R . . O19 O 0.7136(3) -0.01607(13) 1.47199(11) 0.0422(8) Uani 1 1 d . . . C20 C 0.8445(5) -0.0423(2) 1.47746(19) 0.0448(11) Uani 1 1 d . . . H20A H 0.9163 -0.0149 1.4754 0.054 Uiso 1 1 calc R . . H20B H 0.8700 -0.0605 1.4494 0.054 Uiso 1 1 calc R . . C21 C 0.8312(5) -0.0842(2) 1.53023(18) 0.0482(12) Uani 1 1 d . . . H21A H 0.8082 -0.0650 1.5577 0.058 Uiso 1 1 calc R . . H21B H 0.9208 -0.1027 1.5356 0.058 Uiso 1 1 calc R . . C22 C 0.7210(5) -0.1278(2) 1.53620(18) 0.0462(12) Uani 1 1 d . . . H22A H 0.7070 -0.1499 1.5732 0.055 Uiso 1 1 calc R . . H22B H 0.6334 -0.1090 1.5278 0.055 Uiso 1 1 calc R . . C23 C 0.7543(5) -0.1662(2) 1.50235(19) 0.0476(12) Uani 1 1 d . . . H23A H 0.8281 -0.1915 1.5163 0.057 Uiso 1 1 calc R . . H23B H 0.7900 -0.1444 1.4667 0.057 Uiso 1 1 calc R . . C24 C 0.6332(5) -0.1997(2) 1.49905(18) 0.0444(11) Uani 1 1 d . . . H24A H 0.5947 -0.2199 1.5349 0.053 Uiso 1 1 calc R . . H24B H 0.5613 -0.1743 1.4834 0.053 Uiso 1 1 calc R . . C25 C 0.6668(5) -0.2403(2) 1.4674(2) 0.0475(12) Uani 1 1 d . . . H25A H 0.7255 -0.2696 1.4864 0.057 Uiso 1 1 calc R . . H25B H 0.7202 -0.2213 1.4337 0.057 Uiso 1 1 calc R . . C26 C 0.5411(5) -0.2663(2) 1.4565(2) 0.0497(12) Uani 1 1 d . . . H26A H 0.4782 -0.2367 1.4406 0.060 Uiso 1 1 calc R . . H26B H 0.4924 -0.2882 1.4901 0.060 Uiso 1 1 calc R . . C27 C 0.5732(6) -0.3041(2) 1.4197(2) 0.0545(13) Uani 1 1 d . . . H27A H 0.6482 -0.3296 1.4321 0.065 Uiso 1 1 calc R . . H27B H 0.4909 -0.3264 1.4215 0.065 Uiso 1 1 calc R . . C28 C 0.6144(6) -0.2726(2) 1.3644(2) 0.0513(12) Uani 1 1 d . . . H28A H 0.5350 -0.2504 1.3510 0.062 Uiso 1 1 calc R . . H28B H 0.6888 -0.2467 1.3635 0.062 Uiso 1 1 calc R . . C29 C 0.6622(5) -0.3068(2) 1.3289(2) 0.0485(12) Uani 1 1 d . . . H29A H 0.7168 -0.3381 1.3474 0.058 Uiso 1 1 calc R . . H29B H 0.5818 -0.3219 1.3185 0.058 Uiso 1 1 calc R . . O30 O 0.7455(3) -0.27476(13) 1.28253(14) 0.0526(9) Uani 1 1 d . . . C31 C 0.6805(4) -0.23129(18) 1.25180(18) 0.0376(10) Uani 1 1 d . . . C32 C 0.5438(5) -0.23255(19) 1.24454(19) 0.0425(11) Uani 1 1 d . . . H32A H 0.4897 -0.2643 1.2616 0.051 Uiso 1 1 calc R . . C33 C 0.4863(4) -0.18712(17) 1.21222(17) 0.0352(10) Uani 1 1 d . . . H33A H 0.3920 -0.1879 1.2076 0.042 Uiso 1 1 calc R . . C34 C 0.5638(4) -0.14078(17) 1.18669(16) 0.0318(9) Uani 1 1 d . . . C35 C 0.7017(4) -0.14126(18) 1.19356(16) 0.0348(10) Uani 1 1 d . . . H35A H 0.7570 -0.1101 1.1756 0.042 Uiso 1 1 calc R . . C36 C 0.7603(4) -0.18609(19) 1.22589(18) 0.0386(10) Uani 1 1 d . . . H36A H 0.8548 -0.1857 1.2302 0.046 Uiso 1 1 calc R . . C37 C 1.0556(4) -0.42424(17) 1.50164(17) 0.0389(10) Uani 1 1 d . . . H37A H 1.0906 -0.4516 1.4829 0.047 Uiso 1 1 calc R . . H37B H 1.1170 -0.4248 1.5284 0.047 Uiso 1 1 calc R . . O38 O 0.9197(3) -0.44014(12) 1.52739(11) 0.0386(7) Uani 1 1 d . . . C39 C 0.8667(4) -0.40673(17) 1.56021(16) 0.0310(9) Uani 1 1 d . . . H39A H 0.9043 -0.3690 1.5458 0.037 Uiso 1 1 calc R . . H39B H 0.8946 -0.4220 1.5956 0.037 Uiso 1 1 calc R . . C40 C 0.7129(4) -0.40511(15) 1.56334(14) 0.0256(8) Uani 1 1 d . . . N41 N 0.6445(3) -0.38444(12) 1.60088(11) 0.0210(6) Uani 1 1 d . . . C42 C 0.5076(4) -0.37545(15) 1.60194(14) 0.0252(8) Uani 1 1 d . . . C43 C 0.4341(4) -0.39092(18) 1.56762(16) 0.0363(10) Uani 1 1 d . . . H43A H 0.3376 -0.3854 1.5693 0.044 Uiso 1 1 calc R . . C44 C 0.5009(5) -0.41425(19) 1.53121(17) 0.0436(12) Uani 1 1 d . . . H44A H 0.4508 -0.4261 1.5081 0.052 Uiso 1 1 calc R . . C45 C 0.6417(5) -0.42056(18) 1.52815(15) 0.0367(10) Uani 1 1 d . . . H45A H 0.6895 -0.4354 1.5021 0.044 Uiso 1 1 calc R . . C46 C 0.4424(4) -0.34476(16) 1.63918(16) 0.0308(9) Uani 1 1 d . . . H46A H 0.4756 -0.3597 1.6737 0.037 Uiso 1 1 calc R . . H46B H 0.4685 -0.3055 1.6260 0.037 Uiso 1 1 calc R . . O47 O 0.2985(3) -0.34975(12) 1.64453(14) 0.0489(9) Uani 1 1 d . . . C48 C 0.2267(5) -0.30458(19) 1.6593(2) 0.0515(14) Uani 1 1 d . . . H48A H 0.2722 -0.2951 1.6867 0.062 Uiso 1 1 calc R . . H48B H 0.1311 -0.3158 1.6741 0.062 Uiso 1 1 calc R . . C49 C 0.2253(4) -0.25506(16) 1.61314(16) 0.0294(9) Uani 1 1 d . . . C50 C 0.1495(5) -0.2568(2) 1.5741(2) 0.0476(12) Uani 1 1 d . . . H50A H 0.1001 -0.2897 1.5783 0.057 Uiso 1 1 calc R . . C51 C 0.1389(6) -0.2172(3) 1.5314(2) 0.0613(15) Uani 1 1 d . . . H51A H 0.0821 -0.2213 1.5066 0.074 Uiso 1 1 calc R . . C52 C 0.2077(5) -0.1725(2) 1.5240(2) 0.0516(13) Uani 1 1 d . . . C53 C 0.2868(5) -0.1615(2) 1.5597(3) 0.070(2) Uani 1 1 d . . . H53A H 0.3322 -0.1273 1.5535 0.085 Uiso 1 1 calc R . . C54 C 0.2954(4) -0.20763(19) 1.6089(2) 0.0449(12) Uani 1 1 d . . . H54A H 0.3467 -0.2040 1.6355 0.054 Uiso 1 1 calc R . . O55 O 0.1993(5) -0.13211(19) 1.47558(19) 0.0832(13) Uani 1 1 d . . . C56 C 0.2658(6) -0.0832(2) 1.4624(3) 0.0740(19) Uani 1 1 d . . . H56A H 0.3642 -0.0894 1.4669 0.089 Uiso 1 1 calc R . . H56B H 0.2263 -0.0607 1.4856 0.089 Uiso 1 1 calc R . . C57 C 0.2519(9) -0.0532(3) 1.4065(3) 0.100(3) Uani 1 1 d . . . H57A H 0.2855 -0.0151 1.3996 0.120 Uiso 1 1 calc R . . H57B H 0.1530 -0.0510 1.4019 0.120 Uiso 1 1 calc R . . C58 C 0.3303(6) -0.0792(3) 1.3643(2) 0.0659(16) Uani 1 1 d . . . H58A H 0.3086 -0.1190 1.3740 0.079 Uiso 1 1 calc R . . H58B H 0.2971 -0.0620 1.3301 0.079 Uiso 1 1 calc R . . C59 C 0.4845(12) -0.0721(3) 1.3586(3) 0.124(4) Uani 1 1 d . . . H59A H 0.5066 -0.0324 1.3476 0.149 Uiso 1 1 calc R . . H59B H 0.5176 -0.0882 1.3929 0.149 Uiso 1 1 calc R . . C60 C 0.5576(9) -0.0987(5) 1.3197(3) 0.116(3) Uani 1 1 d . . . H60A H 0.5136 -0.0879 1.2871 0.140 Uiso 1 1 calc R . . H60B H 0.5509 -0.1392 1.3338 0.140 Uiso 1 1 calc R . . C61 C 0.7192(11) -0.0803(3) 1.3069(3) 0.107(3) Uani 1 1 d . . . H61A H 0.7593 -0.0899 1.2748 0.128 Uiso 1 1 calc R . . H61B H 0.7248 -0.0399 1.3000 0.128 Uiso 1 1 calc R . . C62 C 0.8007(9) -0.1061(3) 1.3490(3) 0.096(3) Uani 1 1 d . . . H62A H 0.7682 -0.0917 1.3792 0.115 Uiso 1 1 calc R . . H62B H 0.7805 -0.1460 1.3599 0.115 Uiso 1 1 calc R . . C63 C 0.9471(9) -0.0996(3) 1.3390(3) 0.090(2) Uani 1 1 d . . . H63A H 0.9846 -0.1117 1.3729 0.107 Uiso 1 1 calc R . . H63B H 0.9673 -0.0599 1.3243 0.107 Uiso 1 1 calc R . . C64 C 1.0214(6) -0.1286(2) 1.3040(2) 0.0572(14) Uani 1 1 d . . . H64A H 1.1195 -0.1180 1.2983 0.069 Uiso 1 1 calc R . . H64B H 0.9853 -0.1168 1.2698 0.069 Uiso 1 1 calc R . . C65 C 1.0097(6) -0.1959(4) 1.3262(3) 0.105(3) Uani 1 1 d . . . H65A H 0.9130 -0.2077 1.3382 0.126 Uiso 1 1 calc R . . H65B H 1.0478 -0.2139 1.2991 0.126 Uiso 1 1 calc R . . O66 O 1.0820(5) -0.2069(2) 1.36454(16) 0.0783(12) Uani 1 1 d . . . C67 C 1.0670(5) -0.26318(18) 1.39475(19) 0.0443(12) Uani 1 1 d . . . C68 C 1.1503(5) -0.2760(2) 1.43337(19) 0.0449(11) Uani 1 1 d . . . H68A H 1.2108 -0.2491 1.4369 0.054 Uiso 1 1 calc R . . C69 C 1.1468(4) -0.32778(18) 1.46712(17) 0.0368(10) Uani 1 1 d . . . H69A H 1.2054 -0.3360 1.4939 0.044 Uiso 1 1 calc R . . C70 C 1.0611(4) -0.36842(17) 1.46361(15) 0.0282(9) Uani 1 1 d . . . C71 C 0.9780(4) -0.35497(19) 1.42357(17) 0.0374(10) Uani 1 1 d . . . H71A H 0.9186 -0.3821 1.4198 0.045 Uiso 1 1 calc R . . C72 C 0.9799(5) -0.3029(2) 1.38900(18) 0.0463(12) Uani 1 1 d . . . H72A H 0.9226 -0.2944 1.3618 0.056 Uiso 1 1 calc R . . N73 N 0.8322(3) -0.36116(13) 1.71739(12) 0.0258(7) Uani 1 1 d . . . C74 C 0.8754(4) -0.36037(16) 1.75459(15) 0.0271(8) Uani 1 1 d . . . C75 C 0.9271(5) -0.35989(19) 1.80299(16) 0.0384(10) Uani 1 1 d . . . H75A H 0.8522 -0.3506 1.8269 0.058 Uiso 1 1 calc R . . H75B H 1.0004 -0.3324 1.7954 0.058 Uiso 1 1 calc R . . H75C H 0.9635 -0.3963 1.8192 0.058 Uiso 1 1 calc R . . Pd81 Pd 0.71376(3) 0.061687(11) 1.096096(11) 0.02066(8) Uani 1 1 d . . . Cl81 Cl 0.69534(9) 0.01863(4) 1.18429(3) 0.02373(19) Uani 1 1 d . . . Cl82 Cl 0.72902(10) 0.10497(4) 1.00900(4) 0.0364(2) Uani 1 1 d . . . C81 C 0.3615(4) 0.58669(16) 0.78713(14) 0.0288(9) Uani 1 1 d . . . H81A H 0.2916 0.6162 0.7837 0.035 Uiso 1 1 calc R . . H81B H 0.4532 0.6044 0.7782 0.035 Uiso 1 1 calc R . . N82 N 0.3448(3) 0.55562(13) 0.74996(12) 0.0251(7) Uani 1 1 d D . . H82N H 0.421(3) 0.5393(15) 0.7322(14) 0.029(11) Uiso 1 1 d D . . C83 C 0.2228(4) 0.55230(16) 0.73324(14) 0.0268(8) Uani 1 1 d . . . O83 O 0.1155(3) 0.57120(12) 0.75059(11) 0.0349(7) Uani 1 1 d . . . C84 C 0.2228(4) 0.52347(15) 0.69120(14) 0.0236(8) Uani 1 1 d . . . N85 N 0.3421(3) 0.50315(12) 0.67468(11) 0.0233(7) Uani 1 1 d . . . C86 C 0.3420(4) 0.47885(15) 0.63603(15) 0.0260(8) Uani 1 1 d . . . C87 C 0.2266(4) 0.47391(17) 0.61343(16) 0.0330(9) Uani 1 1 d . . . H87A H 0.2312 0.4566 0.5860 0.040 Uiso 1 1 calc R . . C88 C 0.1040(4) 0.49458(18) 0.63129(17) 0.0378(10) Uani 1 1 d . . . H88A H 0.0225 0.4915 0.6165 0.045 Uiso 1 1 calc R . . C89 C 0.1013(4) 0.51973(17) 0.67098(16) 0.0315(9) Uani 1 1 d . . . H89A H 0.0181 0.5342 0.6841 0.038 Uiso 1 1 calc R . . C90 C 0.4769(4) 0.45757(17) 0.61570(15) 0.0303(9) Uani 1 1 d . . . O90 O 0.4826(3) 0.43437(13) 0.58083(12) 0.0414(7) Uani 1 1 d . . . N91 N 0.5831(3) 0.46703(15) 0.63799(14) 0.0360(8) Uani 1 1 d D . . H91N H 0.572(5) 0.4830(18) 0.6676(12) 0.056(15) Uiso 1 1 d D . . C92 C 0.7212(4) 0.4496(2) 0.62312(19) 0.0442(11) Uani 1 1 d . . . H92A H 0.7863 0.4801 0.6189 0.053 Uiso 1 1 calc R . . H92B H 0.7250 0.4413 0.5890 0.053 Uiso 1 1 calc R . . C93 C 0.7641(4) 0.40001(19) 0.66291(19) 0.0401(11) Uani 1 1 d . . . C94 C 0.7225(4) 0.34870(19) 0.66144(19) 0.0435(11) Uani 1 1 d . . . H94A H 0.6717 0.3455 0.6345 0.052 Uiso 1 1 calc R . . C95 C 0.7546(5) 0.3034(2) 0.69835(18) 0.0431(11) Uani 1 1 d . . . H95A H 0.7262 0.2684 0.6968 0.052 Uiso 1 1 calc R . . C96 C 0.8270(4) 0.30623(17) 0.73806(16) 0.0356(10) Uani 1 1 d . . . O97 O 0.8479(4) 0.25873(14) 0.77484(13) 0.0494(8) Uani 1 1 d . . . C97 C 0.8785(5) 0.3580(2) 0.73854(19) 0.0450(11) Uani 1 1 d . . . H97B H 0.9353 0.3608 0.7639 0.054 Uiso 1 1 calc R . . C98 C 0.8429(5) 0.40451(19) 0.70067(18) 0.0420(11) Uani 1 1 d . . . H98A H 0.8732 0.4397 0.7008 0.050 Uiso 1 1 calc R . . C100 C 0.9199(5) 0.2618(2) 0.81761(19) 0.0559(15) Uani 1 1 d . . . H10A H 0.8931 0.2950 0.8290 0.067 Uiso 1 1 calc R . . H10B H 1.0206 0.2621 0.8077 0.067 Uiso 1 1 calc R . . C101 C 0.8755(7) 0.2104(2) 0.8598(2) 0.0651(17) Uani 1 1 d . . . H10C H 0.9423 0.2021 0.8857 0.078 Uiso 1 1 calc R . . H10D H 0.8758 0.1792 0.8442 0.078 Uiso 1 1 calc R . . C102 C 0.7340(6) 0.2161(2) 0.8873(2) 0.0573(14) Uani 1 1 d . . . H10E H 0.6963 0.1790 0.9052 0.069 Uiso 1 1 calc R . . H10F H 0.6730 0.2344 0.8609 0.069 Uiso 1 1 calc R . . C103 C 0.7331(5) 0.2490(2) 0.9274(2) 0.0499(12) Uani 1 1 d . . . H10G H 0.7840 0.2282 0.9562 0.060 Uiso 1 1 calc R . . H10H H 0.7821 0.2842 0.9105 0.060 Uiso 1 1 calc R . . C104 C 0.5914(5) 0.2611(2) 0.9498(2) 0.0485(12) Uani 1 1 d . . . H10I H 0.5412 0.2260 0.9653 0.058 Uiso 1 1 calc R . . H10J H 0.5418 0.2832 0.9211 0.058 Uiso 1 1 calc R . . C105 C 0.5886(5) 0.29188(18) 0.99126(18) 0.0422(11) Uani 1 1 d . . . H10K H 0.6255 0.2677 1.0223 0.051 Uiso 1 1 calc R . . H10L H 0.6494 0.3244 0.9775 0.051 Uiso 1 1 calc R . . C106 C 0.4465(5) 0.31059(19) 1.00773(18) 0.0429(11) Uani 1 1 d . . . H10M H 0.3875 0.2778 1.0238 0.051 Uiso 1 1 calc R . . H10N H 0.4068 0.3324 0.9762 0.051 Uiso 1 1 calc R . . C107 C 0.4436(5) 0.34509(18) 1.04630(17) 0.0390(10) Uani 1 1 d . . . H10O H 0.5075 0.3764 1.0310 0.047 Uiso 1 1 calc R . . H10P H 0.4784 0.3224 1.0785 0.047 Uiso 1 1 calc R . . C108 C 0.3025(5) 0.36754(18) 1.06123(16) 0.0379(10) Uani 1 1 d . . . H10Q H 0.2382 0.3364 1.0767 0.045 Uiso 1 1 calc R . . H10R H 0.3100 0.3868 1.0883 0.045 Uiso 1 1 calc R . . C109 C 0.2434(4) 0.40697(17) 1.01519(16) 0.0336(9) Uani 1 1 d . . . H10S H 0.2356 0.3886 0.9875 0.040 Uiso 1 1 calc R . . H10T H 0.1509 0.4195 1.0265 0.040 Uiso 1 1 calc R . . O110 O 0.3361(3) 0.45282(11) 0.99599(10) 0.0312(6) Uani 1 1 d . . . C111 C 0.3315(4) 0.48514(15) 0.94561(14) 0.0248(8) Uani 1 1 d . . . C112 C 0.2350(4) 0.47968(16) 0.91410(15) 0.0283(8) Uani 1 1 d . . . H11A H 0.1632 0.4533 0.9271 0.034 Uiso 1 1 calc R . . C113 C 0.2443(4) 0.51336(17) 0.86301(15) 0.0290(9) Uani 1 1 d . . . H11B H 0.1778 0.5098 0.8413 0.035 Uiso 1 1 calc R . . C114 C 0.3479(4) 0.55187(15) 0.84318(14) 0.0249(8) Uani 1 1 d . . . C115 C 0.4408(4) 0.55806(15) 0.87640(14) 0.0251(8) Uani 1 1 d . . . H11C H 0.5105 0.5853 0.8639 0.030 Uiso 1 1 calc R . . C116 C 0.4333(4) 0.52521(15) 0.92732(15) 0.0266(8) Uani 1 1 d . . . H11D H 0.4971 0.5300 0.9496 0.032 Uiso 1 1 calc R . . C117 C 0.8985(6) 0.22898(19) 1.15450(18) 0.0487(13) Uani 1 1 d . . . H11E H 0.9742 0.2027 1.1517 0.058 Uiso 1 1 calc R . . H11F H 0.9084 0.2432 1.1848 0.058 Uiso 1 1 calc R . . O118 O 0.7689(4) 0.20077(12) 1.16326(11) 0.0448(8) Uani 1 1 d . . . C119 C 0.7565(4) 0.16993(17) 1.12739(16) 0.0347(9) Uani 1 1 d . . . H11G H 0.8039 0.1342 1.1383 0.042 Uiso 1 1 calc R . . H11H H 0.8001 0.1901 1.0922 0.042 Uiso 1 1 calc R . . C120 C 0.6078(4) 0.16056(16) 1.12551(15) 0.0305(9) Uani 1 1 d . . . N121 N 0.5732(3) 0.11740(12) 1.10972(12) 0.0253(7) Uani 1 1 d . . . C122 C 0.4414(4) 0.10962(16) 1.10337(14) 0.0276(9) Uani 1 1 d . . . C123 C 0.3390(4) 0.14473(18) 1.11483(16) 0.0384(11) Uani 1 1 d . . . H12C H 0.2464 0.1390 1.1106 0.046 Uiso 1 1 calc R . . C124 C 0.3731(5) 0.18836(19) 1.13263(18) 0.0478(13) Uani 1 1 d . . . H12D H 0.3035 0.2125 1.1413 0.057 Uiso 1 1 calc R . . C125 C 0.5074(5) 0.19680(17) 1.13771(17) 0.0419(11) Uani 1 1 d . . . H12E H 0.5317 0.2270 1.1494 0.050 Uiso 1 1 calc R . . C126 C 0.4162(4) 0.06250(17) 1.08192(16) 0.0308(9) Uani 1 1 d . . . H12F H 0.4534 0.0718 1.0445 0.037 Uiso 1 1 calc R . . H12G H 0.4656 0.0297 1.1005 0.037 Uiso 1 1 calc R . . O127 O 0.2750(3) 0.05008(13) 1.08721(11) 0.0380(7) Uani 1 1 d . . . C128 C 0.2296(4) 0.04702(17) 1.03951(17) 0.0355(10) Uani 1 1 d . . . H12H H 0.1407 0.0273 1.0474 0.043 Uiso 1 1 calc R . . H12I H 0.2971 0.0258 1.0221 0.043 Uiso 1 1 calc R . . C129 C 0.2127(4) 0.10309(16) 1.00320(15) 0.0269(8) Uani 1 1 d . . . C130 C 0.0977(4) 0.13441(17) 1.01227(15) 0.0290(9) Uani 1 1 d . . . H13A H 0.0294 0.1194 1.0407 0.035 Uiso 1 1 calc R . . C131 C 0.0814(4) 0.18659(17) 0.98093(16) 0.0300(9) Uani 1 1 d . . . H13B H 0.0016 0.2071 0.9876 0.036 Uiso 1 1 calc R . . C132 C 0.1807(4) 0.20963(16) 0.93960(15) 0.0296(9) Uani 1 1 d . . . C133 C 0.2955(4) 0.17867(17) 0.92903(15) 0.0305(9) Uani 1 1 d . . . H13C H 0.3629 0.1935 0.9003 0.037 Uiso 1 1 calc R . . C134 C 0.3100(4) 0.12573(16) 0.96117(16) 0.0291(9) Uani 1 1 d . . . H13D H 0.3884 0.1047 0.9541 0.035 Uiso 1 1 calc R . . O135 O 0.1551(3) 0.26210(11) 0.91152(11) 0.0389(7) Uani 1 1 d . . . C136 C 0.2497(5) 0.28701(18) 0.86670(17) 0.0392(10) Uani 1 1 d . . . H13E H 0.2511 0.2665 0.8401 0.047 Uiso 1 1 calc R . . H13F H 0.3435 0.2868 0.8767 0.047 Uiso 1 1 calc R . . C137 C 0.2029(5) 0.34536(19) 0.84492(19) 0.0481(12) Uani 1 1 d . . . H13G H 0.2133 0.3666 0.8702 0.058 Uiso 1 1 calc R . . H13H H 0.1042 0.3452 0.8406 0.058 Uiso 1 1 calc R . . C138 C 0.2844(6) 0.3738(2) 0.79224(19) 0.0583(15) Uani 1 1 d . . . H13I H 0.2653 0.3547 0.7663 0.070 Uiso 1 1 calc R . . H13J H 0.2508 0.4120 0.7805 0.070 Uiso 1 1 calc R . . C139 C 0.4395(6) 0.3753(2) 0.79261(18) 0.0543(14) Uani 1 1 d . . . H13K H 0.4747 0.3371 0.8012 0.065 Uiso 1 1 calc R . . H13L H 0.4824 0.3946 0.7570 0.065 Uiso 1 1 calc R . . C140 C 0.4833(5) 0.40346(19) 0.83081(18) 0.0441(11) Uani 1 1 d . . . H14D H 0.4466 0.3823 0.8666 0.053 Uiso 1 1 calc R . . H14E H 0.4409 0.4404 0.8241 0.053 Uiso 1 1 calc R . . C141 C 0.6373(5) 0.40980(19) 0.82877(18) 0.0477(12) Uani 1 1 d . . . H14F H 0.6750 0.4313 0.7932 0.057 Uiso 1 1 calc R . . H14G H 0.6807 0.3730 0.8359 0.057 Uiso 1 1 calc R . . C142 C 0.6734(5) 0.4388(2) 0.86861(19) 0.0463(12) Uani 1 1 d . . . H14H H 0.6218 0.4738 0.8635 0.056 Uiso 1 1 calc R . . H14I H 0.6417 0.4155 0.9042 0.056 Uiso 1 1 calc R . . C143 C 0.8251(5) 0.4512(2) 0.8658(2) 0.0520(13) Uani 1 1 d . . . H14J H 0.8579 0.4740 0.8302 0.062 Uiso 1 1 calc R . . H14K H 0.8770 0.4162 0.8720 0.062 Uiso 1 1 calc R . . C144 C 0.8551(5) 0.4811(2) 0.9051(2) 0.0497(13) Uani 1 1 d . . . H14L H 0.7949 0.5138 0.9013 0.060 Uiso 1 1 calc R . . H14M H 0.9513 0.4943 0.8964 0.060 Uiso 1 1 calc R . . C145 C 0.8351(4) 0.44727(17) 0.96201(18) 0.0375(10) Uani 1 1 d . . . H14N H 0.8580 0.4695 0.9850 0.045 Uiso 1 1 calc R . . H14O H 0.7385 0.4350 0.9724 0.045 Uiso 1 1 calc R . . O146 O 0.9252(3) 0.40067(11) 0.96655(11) 0.0345(7) Uani 1 1 d . . . C147 C 0.9161(4) 0.36161(16) 1.01362(16) 0.0293(9) Uani 1 1 d . . . C148 C 0.9967(4) 0.31512(16) 1.01462(17) 0.0334(9) Uani 1 1 d . . . H14B H 1.0532 0.3121 0.9840 0.040 Uiso 1 1 calc R . . C149 C 0.9937(4) 0.27328(16) 1.06070(17) 0.0343(9) Uani 1 1 d . . . H14C H 1.0505 0.2419 1.0616 0.041 Uiso 1 1 calc R . . C150 C 0.9099(4) 0.27597(16) 1.10558(16) 0.0334(9) Uani 1 1 d . . . C151 C 0.8312(4) 0.32290(17) 1.10374(17) 0.0356(10) Uani 1 1 d . . . H15B H 0.7741 0.3256 1.1343 0.043 Uiso 1 1 calc R . . C152 C 0.8337(4) 0.36601(17) 1.05848(17) 0.0339(9) Uani 1 1 d . . . H15C H 0.7799 0.3980 1.0581 0.041 Uiso 1 1 calc R . . N153 N 0.8455(3) 0.00313(13) 1.08440(12) 0.0257(7) Uani 1 1 d . . . C154 C 0.9136(4) -0.03381(16) 1.08303(14) 0.0234(8) Uani 1 1 d . . . C155 C 1.0004(4) -0.08158(16) 1.08419(16) 0.0301(9) Uani 1 1 d . . . H15D H 1.0608 -0.0861 1.1115 0.045 Uiso 1 1 calc R . . H15E H 1.0562 -0.0765 1.0502 0.045 Uiso 1 1 calc R . . H15F H 0.9428 -0.1144 1.0916 0.045 Uiso 1 1 calc R . . N156 N 0.9988(7) -0.2344(2) 1.73126(19) 0.0842(18) Uani 1 1 d . . . C157 C 0.9787(5) -0.2049(2) 1.69274(19) 0.0456(12) Uani 1 1 d . . . C158 C 0.9523(5) -0.16812(18) 1.64375(16) 0.0368(10) Uani 1 1 d . . . H15G H 0.9264 -0.1894 1.6209 0.055 Uiso 1 1 calc R . . H15H H 1.0352 -0.1466 1.6272 0.055 Uiso 1 1 calc R . . H15I H 0.8771 -0.1432 1.6497 0.055 Uiso 1 1 calc R . . N159 N 0.6037(5) -0.3055(2) 1.81077(19) 0.0639(13) Uani 1 1 d . . . C160 C 0.5994(5) -0.28025(19) 1.7688(2) 0.0413(11) Uani 1 1 d . . . C161 C 0.5974(6) -0.2477(2) 1.7155(2) 0.0515(13) Uani 1 1 d . . . H16A H 0.6310 -0.2106 1.7116 0.077 Uiso 1 1 calc R . . H16B H 0.5032 -0.2456 1.7065 0.077 Uiso 1 1 calc R . . H16C H 0.6567 -0.2648 1.6921 0.077 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.01909(14) 0.02092(15) 0.01743(14) -0.00717(11) -0.00038(11) 0.00073(10) Cl1 0.0291(5) 0.0246(5) 0.0255(5) -0.0017(4) -0.0064(4) -0.0015(4) Cl2 0.0524(6) 0.0270(5) 0.0298(5) -0.0036(4) -0.0039(5) -0.0133(4) C1 0.040(2) 0.039(2) 0.031(2) -0.0168(19) -0.0035(19) -0.0014(19) N2 0.0292(18) 0.0317(19) 0.0318(18) -0.0153(15) -0.0059(14) -0.0008(14) C3 0.032(2) 0.033(2) 0.0206(19) -0.0042(17) -0.0041(16) -0.0062(17) O3 0.0388(17) 0.0463(19) 0.0432(18) -0.0204(15) -0.0081(14) -0.0097(14) C4 0.0237(19) 0.035(2) 0.0169(18) -0.0039(16) -0.0007(15) -0.0040(16) N5 0.0233(16) 0.0291(17) 0.0159(15) -0.0038(13) 0.0012(12) -0.0027(13) C6 0.0247(19) 0.034(2) 0.0167(18) -0.0052(16) 0.0009(15) -0.0012(16) C7 0.022(2) 0.052(3) 0.030(2) -0.019(2) 0.0029(17) 0.0037(18) C8 0.019(2) 0.063(3) 0.032(2) -0.017(2) 0.0014(17) 0.0006(19) C9 0.022(2) 0.051(3) 0.025(2) -0.0087(19) -0.0028(16) -0.0076(18) C10 0.0230(19) 0.033(2) 0.027(2) -0.0093(17) 0.0004(16) 0.0003(16) O10 0.0300(15) 0.0494(19) 0.0539(19) -0.0345(16) -0.0021(14) 0.0071(13) N11 0.0210(16) 0.0326(18) 0.0239(16) -0.0134(14) -0.0018(13) 0.0023(13) C12 0.025(2) 0.033(2) 0.029(2) -0.0145(17) 0.0014(16) -0.0029(16) C13 0.026(2) 0.032(2) 0.029(2) -0.0167(17) -0.0027(16) -0.0001(16) C14 0.027(2) 0.039(2) 0.030(2) -0.0160(18) 0.0019(17) -0.0010(17) C15 0.026(2) 0.041(2) 0.039(2) -0.017(2) -0.0078(18) 0.0051(17) C16 0.038(2) 0.046(3) 0.026(2) -0.0170(19) -0.0073(18) 0.0087(19) C17 0.035(2) 0.063(3) 0.027(2) -0.016(2) 0.0037(19) 0.011(2) C18 0.027(2) 0.055(3) 0.031(2) -0.013(2) 0.0001(18) 0.0095(19) O19 0.0443(18) 0.056(2) 0.0271(15) -0.0127(14) -0.0095(13) 0.0152(15) C20 0.038(3) 0.054(3) 0.044(3) -0.011(2) -0.015(2) 0.000(2) C21 0.050(3) 0.059(3) 0.037(3) -0.011(2) -0.016(2) 0.006(2) C22 0.055(3) 0.049(3) 0.032(2) -0.007(2) -0.008(2) 0.013(2) C23 0.055(3) 0.045(3) 0.036(3) -0.003(2) 0.000(2) 0.002(2) C24 0.050(3) 0.051(3) 0.034(2) -0.014(2) -0.011(2) 0.019(2) C25 0.047(3) 0.047(3) 0.048(3) -0.014(2) -0.002(2) 0.004(2) C26 0.050(3) 0.053(3) 0.044(3) -0.012(2) 0.001(2) -0.009(2) C27 0.054(3) 0.044(3) 0.063(3) -0.014(3) 0.001(3) -0.006(2) C28 0.061(3) 0.043(3) 0.053(3) -0.014(2) -0.016(3) 0.006(2) C29 0.048(3) 0.040(3) 0.057(3) -0.010(2) -0.016(2) 0.008(2) O30 0.0451(19) 0.0417(19) 0.066(2) -0.0065(17) -0.0082(17) 0.0064(15) C31 0.030(2) 0.033(2) 0.052(3) -0.016(2) -0.009(2) 0.0083(18) C32 0.040(3) 0.033(2) 0.054(3) -0.011(2) -0.004(2) -0.0044(19) C33 0.027(2) 0.038(2) 0.044(3) -0.016(2) -0.0036(19) -0.0026(17) C34 0.033(2) 0.037(2) 0.030(2) -0.0187(18) -0.0003(17) -0.0044(17) C35 0.035(2) 0.038(2) 0.034(2) -0.0170(19) 0.0040(18) -0.0069(18) C36 0.029(2) 0.044(3) 0.048(3) -0.022(2) -0.001(2) -0.0017(19) C37 0.042(2) 0.034(2) 0.036(2) -0.0101(19) 0.0154(19) 0.0058(19) O38 0.0456(17) 0.0317(16) 0.0377(17) -0.0197(13) 0.0225(14) -0.0074(13) C39 0.031(2) 0.037(2) 0.027(2) -0.0157(18) 0.0081(17) -0.0021(17) C40 0.035(2) 0.0221(19) 0.0178(18) -0.0045(15) 0.0020(16) -0.0030(16) N41 0.0216(15) 0.0204(15) 0.0203(15) -0.0045(12) -0.0014(12) -0.0012(12) C42 0.0238(19) 0.0216(19) 0.0232(19) 0.0054(15) -0.0026(16) -0.0003(15) C43 0.031(2) 0.040(2) 0.032(2) 0.0050(19) -0.0134(19) -0.0067(18) C44 0.054(3) 0.048(3) 0.029(2) -0.002(2) -0.018(2) -0.020(2) C45 0.054(3) 0.038(2) 0.020(2) -0.0115(18) -0.0027(19) -0.011(2) C46 0.0186(19) 0.029(2) 0.037(2) 0.0008(18) 0.0026(17) 0.0046(15) O47 0.0184(14) 0.0277(16) 0.085(3) 0.0032(16) 0.0079(15) 0.0028(12) C48 0.029(2) 0.042(3) 0.068(3) 0.001(2) 0.014(2) 0.014(2) C49 0.0169(18) 0.031(2) 0.041(2) -0.0122(18) -0.0013(17) 0.0066(15) C50 0.033(2) 0.054(3) 0.066(3) -0.033(3) -0.013(2) 0.017(2) C51 0.049(3) 0.069(4) 0.071(4) -0.027(3) -0.009(3) 0.012(3) C52 0.039(3) 0.067(4) 0.047(3) -0.010(3) -0.013(2) 0.022(3) C53 0.043(3) 0.026(3) 0.135(6) -0.030(3) 0.038(3) -0.016(2) C54 0.027(2) 0.042(3) 0.073(3) -0.029(3) -0.005(2) 0.0013(19) O55 0.073(3) 0.073(3) 0.095(3) -0.007(3) -0.018(3) 0.003(2) C56 0.061(4) 0.038(3) 0.122(6) -0.018(3) -0.009(4) -0.008(3) C57 0.118(6) 0.065(5) 0.101(6) 0.009(4) -0.021(5) -0.001(4) C58 0.057(4) 0.075(4) 0.057(4) 0.001(3) -0.019(3) 0.001(3) C59 0.213(12) 0.075(5) 0.094(6) -0.028(5) -0.053(7) 0.027(6) C60 0.106(6) 0.214(10) 0.055(4) -0.077(6) -0.035(4) 0.059(7) C61 0.231(11) 0.051(4) 0.053(4) -0.010(3) -0.076(5) -0.009(5) C62 0.118(6) 0.065(4) 0.100(6) 0.005(4) -0.048(5) -0.033(4) C63 0.117(6) 0.072(5) 0.067(4) -0.006(4) 0.001(4) 0.010(4) C64 0.053(3) 0.036(3) 0.074(4) 0.002(3) -0.013(3) -0.005(2) C65 0.042(3) 0.179(8) 0.150(7) -0.136(7) -0.019(4) 0.000(4) O66 0.083(3) 0.096(3) 0.053(2) -0.016(2) -0.008(2) 0.009(3) C67 0.052(3) 0.027(2) 0.044(3) -0.002(2) 0.011(2) 0.006(2) C68 0.047(3) 0.040(3) 0.048(3) -0.011(2) -0.003(2) -0.009(2) C69 0.035(2) 0.045(3) 0.033(2) -0.014(2) -0.0043(19) -0.0022(19) C70 0.0217(19) 0.036(2) 0.027(2) -0.0122(17) 0.0045(16) 0.0037(16) C71 0.026(2) 0.050(3) 0.039(2) -0.019(2) 0.0029(19) -0.0058(18) C72 0.038(3) 0.065(3) 0.033(2) -0.009(2) -0.006(2) 0.018(2) N73 0.0270(17) 0.0263(17) 0.0258(18) -0.0108(14) -0.0013(14) 0.0009(13) C74 0.030(2) 0.028(2) 0.027(2) -0.0141(17) -0.0003(17) 0.0041(16) C75 0.044(3) 0.051(3) 0.026(2) -0.019(2) -0.0109(19) 0.010(2) Pd81 0.01736(14) 0.02065(15) 0.02253(15) -0.00554(11) 0.00215(11) -0.00014(10) Cl81 0.0212(4) 0.0261(5) 0.0230(4) -0.0055(4) -0.0030(3) 0.0025(3) Cl82 0.0315(5) 0.0433(6) 0.0254(5) 0.0003(4) 0.0071(4) 0.0024(4) C81 0.037(2) 0.026(2) 0.023(2) -0.0070(16) -0.0027(17) -0.0001(16) N82 0.0284(17) 0.0260(17) 0.0210(16) -0.0070(13) -0.0026(14) 0.0020(13) C83 0.031(2) 0.027(2) 0.0198(19) -0.0019(16) -0.0047(16) 0.0027(16) O83 0.0275(15) 0.0434(17) 0.0335(16) -0.0121(13) -0.0020(12) 0.0105(12) C84 0.0226(19) 0.0228(19) 0.0216(19) -0.0001(15) -0.0020(15) -0.0026(14) N85 0.0258(16) 0.0228(16) 0.0192(15) -0.0027(13) -0.0005(13) -0.0045(12) C86 0.029(2) 0.0217(19) 0.026(2) -0.0049(16) -0.0003(16) -0.0045(15) C87 0.041(2) 0.031(2) 0.030(2) -0.0119(18) -0.0061(19) -0.0097(18) C88 0.030(2) 0.044(3) 0.042(3) -0.011(2) -0.0114(19) -0.0071(19) C89 0.028(2) 0.031(2) 0.032(2) -0.0037(18) -0.0038(17) -0.0011(16) C90 0.033(2) 0.032(2) 0.025(2) -0.0083(17) 0.0051(17) -0.0097(17) O90 0.0496(19) 0.0432(18) 0.0373(17) -0.0239(15) 0.0019(14) -0.0023(14) N91 0.0257(18) 0.049(2) 0.036(2) -0.0211(18) 0.0082(15) -0.0025(15) C92 0.032(2) 0.057(3) 0.043(3) -0.019(2) 0.010(2) 0.000(2) C93 0.024(2) 0.043(3) 0.057(3) -0.027(2) 0.012(2) -0.0029(18) C94 0.032(2) 0.046(3) 0.050(3) -0.014(2) 0.003(2) -0.001(2) C95 0.039(3) 0.053(3) 0.038(3) -0.016(2) 0.001(2) -0.004(2) C96 0.044(2) 0.027(2) 0.031(2) -0.0049(18) 0.0029(19) 0.0095(18) O97 0.060(2) 0.046(2) 0.0460(19) -0.0173(16) -0.0112(16) 0.0013(16) C97 0.038(3) 0.048(3) 0.048(3) -0.016(2) 0.002(2) 0.003(2) C98 0.040(2) 0.032(2) 0.047(3) -0.008(2) 0.013(2) 0.0020(19) C100 0.045(3) 0.092(4) 0.048(3) -0.044(3) -0.029(2) 0.039(3) C101 0.095(5) 0.048(3) 0.068(4) -0.032(3) -0.039(3) 0.029(3) C102 0.087(4) 0.039(3) 0.054(3) -0.019(2) -0.023(3) -0.002(3) C103 0.064(3) 0.039(3) 0.051(3) -0.014(2) -0.023(3) 0.001(2) C104 0.061(3) 0.039(3) 0.052(3) -0.015(2) -0.025(3) -0.002(2) C105 0.053(3) 0.034(2) 0.040(3) -0.005(2) -0.020(2) -0.007(2) C106 0.054(3) 0.040(3) 0.035(2) -0.004(2) -0.018(2) -0.009(2) C107 0.052(3) 0.030(2) 0.033(2) -0.0004(18) -0.014(2) -0.010(2) C108 0.048(3) 0.040(2) 0.024(2) -0.0015(18) -0.0058(19) -0.017(2) C109 0.032(2) 0.036(2) 0.029(2) -0.0001(18) -0.0058(18) -0.0151(18) O110 0.0352(15) 0.0314(15) 0.0237(14) 0.0012(12) -0.0079(12) -0.0122(12) C111 0.028(2) 0.025(2) 0.0209(19) -0.0047(15) -0.0040(16) -0.0018(15) C112 0.026(2) 0.033(2) 0.027(2) -0.0081(17) -0.0042(16) -0.0054(16) C113 0.027(2) 0.037(2) 0.024(2) -0.0101(17) -0.0054(16) -0.0022(17) C114 0.0261(19) 0.0235(19) 0.025(2) -0.0088(16) 0.0011(16) 0.0008(15) C115 0.0249(19) 0.024(2) 0.027(2) -0.0093(16) -0.0002(16) -0.0037(15) C116 0.027(2) 0.027(2) 0.028(2) -0.0096(17) -0.0040(16) -0.0043(15) C117 0.079(4) 0.036(3) 0.033(2) -0.007(2) -0.017(2) -0.023(2) O118 0.073(2) 0.0334(17) 0.0273(16) -0.0092(13) 0.0020(15) -0.0174(15) C119 0.046(3) 0.025(2) 0.033(2) -0.0077(18) -0.0025(19) -0.0075(18) C120 0.044(2) 0.023(2) 0.0202(19) -0.0025(16) 0.0008(17) 0.0016(17) N121 0.0285(17) 0.0217(16) 0.0225(16) -0.0029(13) 0.0012(13) 0.0029(13) C122 0.026(2) 0.028(2) 0.0197(19) 0.0043(16) 0.0025(16) 0.0053(16) C123 0.029(2) 0.044(3) 0.033(2) 0.000(2) 0.0018(18) 0.0171(19) C124 0.057(3) 0.038(3) 0.041(3) -0.007(2) 0.008(2) 0.025(2) C125 0.062(3) 0.024(2) 0.035(2) -0.0049(18) 0.004(2) 0.010(2) C126 0.0186(19) 0.042(2) 0.029(2) -0.0045(18) -0.0023(16) 0.0014(16) O127 0.0185(14) 0.0527(19) 0.0318(16) 0.0061(14) 0.0002(12) -0.0044(12) C128 0.024(2) 0.031(2) 0.048(3) -0.0030(19) -0.0099(19) -0.0096(17) C129 0.0246(19) 0.026(2) 0.032(2) -0.0086(17) -0.0067(16) -0.0038(15) C130 0.0229(19) 0.040(2) 0.024(2) -0.0087(18) -0.0020(16) -0.0054(16) C131 0.027(2) 0.034(2) 0.033(2) -0.0142(18) -0.0049(17) 0.0043(16) C132 0.040(2) 0.027(2) 0.024(2) -0.0099(17) -0.0049(17) -0.0006(17) C133 0.032(2) 0.033(2) 0.026(2) -0.0106(17) 0.0024(17) -0.0045(17) C134 0.025(2) 0.031(2) 0.034(2) -0.0152(18) -0.0032(17) 0.0002(16) O135 0.0506(18) 0.0260(15) 0.0356(16) -0.0039(13) 0.0005(14) 0.0045(13) C136 0.050(3) 0.034(2) 0.032(2) -0.0089(19) -0.002(2) -0.005(2) C137 0.063(3) 0.035(3) 0.044(3) -0.004(2) -0.014(2) -0.002(2) C138 0.096(4) 0.038(3) 0.037(3) 0.001(2) -0.014(3) -0.015(3) C139 0.095(4) 0.034(3) 0.029(2) -0.005(2) 0.005(3) -0.009(3) C140 0.061(3) 0.031(2) 0.037(3) -0.009(2) 0.001(2) 0.003(2) C141 0.066(3) 0.031(2) 0.037(3) -0.002(2) 0.009(2) 0.012(2) C142 0.048(3) 0.042(3) 0.043(3) -0.009(2) 0.011(2) 0.005(2) C143 0.041(3) 0.052(3) 0.045(3) 0.006(2) 0.013(2) 0.012(2) C144 0.035(2) 0.040(3) 0.060(3) 0.006(2) 0.003(2) 0.002(2) C145 0.029(2) 0.027(2) 0.051(3) -0.005(2) 0.000(2) 0.0009(17) O146 0.0299(15) 0.0259(15) 0.0401(17) -0.0007(13) 0.0049(13) 0.0010(11) C147 0.026(2) 0.023(2) 0.038(2) -0.0058(17) -0.0009(17) -0.0093(15) C148 0.032(2) 0.028(2) 0.040(2) -0.0107(19) 0.0005(18) -0.0066(17) C149 0.038(2) 0.022(2) 0.045(3) -0.0113(19) -0.011(2) -0.0050(17) C150 0.048(3) 0.027(2) 0.030(2) -0.0105(17) -0.0103(19) -0.0148(18) C151 0.042(2) 0.036(2) 0.031(2) -0.0148(19) 0.0028(19) -0.0124(19) C152 0.034(2) 0.028(2) 0.041(2) -0.0119(19) -0.0028(19) -0.0039(17) N153 0.0198(16) 0.0312(18) 0.0263(17) -0.0109(14) 0.0033(13) -0.0029(14) C154 0.0180(18) 0.029(2) 0.0246(19) -0.0104(16) 0.0013(15) -0.0054(16) C155 0.0225(19) 0.034(2) 0.038(2) -0.0169(19) -0.0059(17) 0.0046(16) N156 0.141(5) 0.071(4) 0.046(3) -0.014(3) -0.040(3) 0.018(3) C157 0.061(3) 0.045(3) 0.037(3) -0.018(2) -0.013(2) 0.008(2) C158 0.041(2) 0.036(2) 0.035(2) -0.0121(19) -0.0047(19) 0.0087(19) N159 0.078(3) 0.063(3) 0.047(3) -0.019(2) 0.010(2) 0.017(2) C160 0.043(3) 0.035(3) 0.052(3) -0.025(2) 0.000(2) 0.007(2) C161 0.070(3) 0.038(3) 0.053(3) -0.019(2) -0.015(3) 0.012(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Pd1 N73 1.990(3) . ? Pd1 N41 2.016(3) . ? Pd1 Cl2 2.2752(10) . ? Pd1 Cl1 2.3005(10) . ? C1 N2 1.466(5) . ? C1 C34 1.495(6) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? N2 C3 1.340(5) . ? N2 H2N 0.9799(11) . ? C3 O3 1.233(5) . ? C3 C4 1.507(6) . ? C4 N5 1.344(5) . ? C4 C9 1.389(5) . ? N5 C6 1.343(5) . ? C6 C7 1.385(5) . ? C6 C10 1.506(5) . ? C7 C8 1.382(6) . ? C7 H7A 0.9500 . ? C8 C9 1.369(6) . ? C8 H8A 0.9500 . ? C9 H9A 0.9500 . ? C10 O10 1.226(5) . ? C10 N11 1.339(5) . ? N11 C12 1.468(5) . ? N11 H11N 0.9799(10) . ? C12 C13 1.513(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.378(5) . ? C13 C18 1.392(6) . ? C14 C15 1.394(6) . ? C14 H14A 0.9500 . ? C15 C16 1.376(6) . ? C15 H15A 0.9500 . ? C16 O19 1.370(5) . ? C16 C17 1.391(6) . ? C17 C18 1.379(6) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? O19 C20 1.431(5) . ? C20 C21 1.510(6) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.533(7) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.505(7) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.508(7) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.507(6) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.515(7) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.551(7) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.489(7) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.483(7) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 O30 1.450(6) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? O30 C31 1.372(5) . ? C31 C36 1.375(6) . ? C31 C32 1.381(6) . ? C32 C33 1.386(6) . ? C32 H32A 0.9500 . ? C33 C34 1.381(6) . ? C33 H33A 0.9500 . ? C34 C35 1.388(6) . ? C35 C36 1.381(6) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? C37 O38 1.438(5) . ? C37 C70 1.495(6) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? O38 C39 1.423(4) . ? C39 C40 1.500(5) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 N41 1.354(5) . ? C40 C45 1.386(5) . ? N41 C42 1.352(5) . ? C42 C43 1.381(6) . ? C42 C46 1.498(6) . ? C43 C44 1.365(7) . ? C43 H43A 0.9500 . ? C44 C45 1.379(7) . ? C44 H44A 0.9500 . ? C45 H45A 0.9500 . ? C46 O47 1.407(4) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? O47 C48 1.444(5) . ? C48 C49 1.500(6) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.370(6) . ? C49 C54 1.374(6) . ? C50 C51 1.308(8) . ? C50 H50A 0.9500 . ? C51 C52 1.292(8) . ? C51 H51A 0.9500 . ? C52 C53 1.395(8) . ? C52 O55 1.423(7) . ? C53 C54 1.510(8) . ? C53 H53A 0.9500 . ? C54 H54A 0.9500 . ? O55 C56 1.357(7) . ? C56 C57 1.504(10) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.571(10) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C59 1.512(12) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.489(11) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 C61 1.635(12) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.457(9) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.433(10) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.456(9) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.645(10) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 O66 1.285(8) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? O66 C67 1.433(6) . ? C67 C68 1.362(7) . ? C67 C72 1.394(7) . ? C68 C69 1.370(6) . ? C68 H68A 0.9500 . ? C69 C70 1.381(6) . ? C69 H69A 0.9500 . ? C70 C71 1.390(6) . ? C71 C72 1.385(7) . ? C71 H71A 0.9500 . ? C72 H72A 0.9500 . ? N73 C74 1.137(5) . ? C74 C75 1.455(5) . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? Pd81 N153 1.997(3) . ? Pd81 N121 2.012(3) . ? Pd81 Cl82 2.2779(10) . ? Pd81 Cl81 2.3015(9) . ? C81 N82 1.457(5) . ? C81 C114 1.510(5) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? N82 C83 1.344(5) . ? N82 H82N 0.9799(10) . ? C83 O83 1.232(5) . ? C83 C84 1.503(5) . ? C84 N85 1.336(5) . ? C84 C89 1.387(5) . ? N85 C86 1.343(5) . ? C86 C87 1.375(6) . ? C86 C90 1.507(5) . ? C87 C88 1.378(6) . ? C87 H87A 0.9500 . ? C88 C89 1.380(6) . ? C88 H88A 0.9500 . ? C89 H89A 0.9500 . ? C90 O90 1.229(5) . ? C90 N91 1.324(5) . ? N91 C92 1.452(5) . ? N91 H91N 0.9799(11) . ? C92 C93 1.493(7) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C93 C98 1.379(7) . ? C93 C94 1.386(6) . ? C94 C95 1.349(7) . ? C94 H94A 0.9500 . ? C95 C96 1.371(6) . ? C95 H95A 0.9500 . ? C96 O97 1.356(5) . ? C96 C97 1.425(6) . ? O97 C100 1.441(5) . ? C97 C98 1.392(6) . ? C97 H97B 0.9500 . ? C98 H98A 0.9500 . ? C100 C101 1.504(8) . ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? C101 C102 1.510(8) . ? C101 H10C 0.9900 . ? C101 H10D 0.9900 . ? C102 C103 1.530(7) . ? C102 H10E 0.9900 . ? C102 H10F 0.9900 . ? C103 C104 1.500(7) . ? C103 H10G 0.9900 . ? C103 H10H 0.9900 . ? C104 C105 1.520(6) . ? C104 H10I 0.9900 . ? C104 H10J 0.9900 . ? C105 C106 1.509(7) . ? C105 H10K 0.9900 . ? C105 H10L 0.9900 . ? C106 C107 1.524(6) . ? C106 H10M 0.9900 . ? C106 H10N 0.9900 . ? C107 C108 1.527(6) . ? C107 H10O 0.9900 . ? C107 H10P 0.9900 . ? C108 C109 1.522(6) . ? C108 H10Q 0.9900 . ? C108 H10R 0.9900 . ? C109 O110 1.436(5) . ? C109 H10S 0.9900 . ? C109 H10T 0.9900 . ? O110 C111 1.378(4) . ? C111 C112 1.381(5) . ? C111 C116 1.392(5) . ? C112 C113 1.393(5) . ? C112 H11A 0.9500 . ? C113 C114 1.383(5) . ? C113 H11B 0.9500 . ? C114 C115 1.393(5) . ? C115 C116 1.383(5) . ? C115 H11C 0.9500 . ? C116 H11D 0.9500 . ? C117 O118 1.441(6) . ? C117 C150 1.503(6) . ? C117 H11E 0.9900 . ? C117 H11F 0.9900 . ? O118 C119 1.415(5) . ? C119 C120 1.495(6) . ? C119 H11G 0.9900 . ? C119 H11H 0.9900 . ? C120 N121 1.343(5) . ? C120 C125 1.393(6) . ? N121 C122 1.354(5) . ? C122 C123 1.380(5) . ? C122 C126 1.499(6) . ? C123 C124 1.384(7) . ? C123 H12C 0.9500 . ? C124 C125 1.372(7) . ? C124 H12D 0.9500 . ? C125 H12E 0.9500 . ? C126 O127 1.411(4) . ? C126 H12F 0.9900 . ? C126 H12G 0.9900 . ? O127 C128 1.429(5) . ? C128 C129 1.500(5) . ? C128 H12H 0.9900 . ? C128 H12I 0.9900 . ? C129 C134 1.386(6) . ? C129 C130 1.392(5) . ? C130 C131 1.372(6) . ? C130 H13A 0.9500 . ? C131 C132 1.388(6) . ? C131 H13B 0.9500 . ? C132 O135 1.366(5) . ? C132 C133 1.394(6) . ? C133 C134 1.392(6) . ? C133 H13C 0.9500 . ? C134 H13D 0.9500 . ? O135 C136 1.430(5) . ? C136 C137 1.509(6) . ? C136 H13E 0.9900 . ? C136 H13F 0.9900 . ? C137 C138 1.532(7) . ? C137 H13G 0.9900 . ? C137 H13H 0.9900 . ? C138 C139 1.524(8) . ? C138 H13I 0.9900 . ? C138 H13J 0.9900 . ? C139 C140 1.509(7) . ? C139 H13K 0.9900 . ? C139 H13L 0.9900 . ? C140 C141 1.517(7) . ? C140 H14D 0.9900 . ? C140 H14E 0.9900 . ? C141 C142 1.533(7) . ? C141 H14F 0.9900 . ? C141 H14G 0.9900 . ? C142 C143 1.520(7) . ? C142 H14H 0.9900 . ? C142 H14I 0.9900 . ? C143 C144 1.519(8) . ? C143 H14J 0.9900 . ? C143 H14K 0.9900 . ? C144 C145 1.521(6) . ? C144 H14L 0.9900 . ? C144 H14M 0.9900 . ? C145 O146 1.436(5) . ? C145 H14N 0.9900 . ? C145 H14O 0.9900 . ? O146 C147 1.366(5) . ? C147 C148 1.391(6) . ? C147 C152 1.392(6) . ? C148 C149 1.386(6) . ? C148 H14B 0.9500 . ? C149 C150 1.386(6) . ? C149 H14C 0.9500 . ? C150 C151 1.387(6) . ? C151 C152 1.388(6) . ? C151 H15B 0.9500 . ? C152 H15C 0.9500 . ? N153 C154 1.137(5) . ? C154 C155 1.450(5) . ? C155 H15D 0.9800 . ? C155 H15E 0.9800 . ? C155 H15F 0.9800 . ? N156 C157 1.131(6) . ? C157 C158 1.433(6) . ? C158 H15G 0.9800 . ? C158 H15H 0.9800 . ? C158 H15I 0.9800 . ? N159 C160 1.135(6) . ? C160 C161 1.443(7) . ? C161 H16A 0.9800 . ? C161 H16B 0.9800 . ? C161 H16C 0.9800 . ? 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 N73 Pd1 N41 177.58(12) . . ? N73 Pd1 Cl2 93.01(10) . . ? N41 Pd1 Cl2 88.95(9) . . ? N73 Pd1 Cl1 87.63(9) . . ? N41 Pd1 Cl1 90.42(9) . . ? Cl2 Pd1 Cl1 179.36(4) . . ? N2 C1 C34 113.8(3) . . ? N2 C1 H1A 108.8 . . ? C34 C1 H1A 108.8 . . ? N2 C1 H1B 108.8 . . ? C34 C1 H1B 108.8 . . ? H1A C1 H1B 107.7 . . ? C3 N2 C1 123.0(3) . . ? C3 N2 H2N 115(2) . . ? C1 N2 H2N 121(2) . . ? O3 C3 N2 124.1(4) . . ? O3 C3 C4 120.9(4) . . ? N2 C3 C4 115.0(3) . . ? N5 C4 C9 122.8(4) . . ? N5 C4 C3 117.3(3) . . ? C9 C4 C3 119.8(4) . . ? C6 N5 C4 117.5(3) . . ? N5 C6 C7 122.8(4) . . ? N5 C6 C10 118.1(3) . . ? C7 C6 C10 119.1(3) . . ? C8 C7 C6 118.7(4) . . ? C8 C7 H7A 120.6 . . ? C6 C7 H7A 120.6 . . ? C9 C8 C7 119.3(4) . . ? C9 C8 H8A 120.4 . . ? C7 C8 H8A 120.4 . . ? C8 C9 C4 118.9(4) . . ? C8 C9 H9A 120.6 . . ? C4 C9 H9A 120.6 . . ? O10 C10 N11 124.5(4) . . ? O10 C10 C6 120.2(3) . . ? N11 C10 C6 115.3(3) . . ? C10 N11 C12 121.8(3) . . ? C10 N11 H11N 119(2) . . ? C12 N11 H11N 119(2) . . ? N11 C12 C13 112.8(3) . . ? N11 C12 H12A 109.0 . . ? C13 C12 H12A 109.0 . . ? N11 C12 H12B 109.0 . . ? C13 C12 H12B 109.0 . . ? H12A C12 H12B 107.8 . . ? C14 C13 C18 117.4(4) . . ? C14 C13 C12 121.3(3) . . ? C18 C13 C12 121.3(3) . . ? C13 C14 C15 121.9(4) . . ? C13 C14 H14A 119.1 . . ? C15 C14 H14A 119.1 . . ? C16 C15 C14 119.6(4) . . ? C16 C15 H15A 120.2 . . ? C14 C15 H15A 120.2 . . ? O19 C16 C15 125.2(4) . . ? O19 C16 C17 115.3(4) . . ? C15 C16 C17 119.4(4) . . ? C18 C17 C16 120.0(4) . . ? C18 C17 H17A 120.0 . . ? C16 C17 H17A 120.0 . . ? C17 C18 C13 121.5(4) . . ? C17 C18 H18A 119.2 . . ? C13 C18 H18A 119.2 . . ? C16 O19 C20 117.4(3) . . ? O19 C20 C21 106.8(4) . . ? O19 C20 H20A 110.4 . . ? C21 C20 H20A 110.4 . . ? O19 C20 H20B 110.4 . . ? C21 C20 H20B 110.4 . . ? H20A C20 H20B 108.6 . . ? C20 C21 C22 113.1(4) . . ? C20 C21 H21A 109.0 . . ? C22 C21 H21A 109.0 . . ? C20 C21 H21B 109.0 . . ? C22 C21 H21B 109.0 . . ? H21A C21 H21B 107.8 . . ? C23 C22 C21 114.6(4) . . ? C23 C22 H22A 108.6 . . ? C21 C22 H22A 108.6 . . ? C23 C22 H22B 108.6 . . ? C21 C22 H22B 108.6 . . ? H22A C22 H22B 107.6 . . ? C22 C23 C24 113.7(4) . . ? C22 C23 H23A 108.8 . . ? C24 C23 H23A 108.8 . . ? C22 C23 H23B 108.8 . . ? C24 C23 H23B 108.8 . . ? H23A C23 H23B 107.7 . . ? C25 C24 C23 114.2(4) . . ? C25 C24 H24A 108.7 . . ? C23 C24 H24A 108.7 . . ? C25 C24 H24B 108.7 . . ? C23 C24 H24B 108.7 . . ? H24A C24 H24B 107.6 . . ? C24 C25 C26 113.6(4) . . ? C24 C25 H25A 108.9 . . ? C26 C25 H25A 108.9 . . ? C24 C25 H25B 108.9 . . ? C26 C25 H25B 108.9 . . ? H25A C25 H25B 107.7 . . ? C25 C26 C27 114.1(4) . . ? C25 C26 H26A 108.7 . . ? C27 C26 H26A 108.7 . . ? C25 C26 H26B 108.7 . . ? C27 C26 H26B 108.7 . . ? H26A C26 H26B 107.6 . . ? C28 C27 C26 112.6(4) . . ? C28 C27 H27A 109.1 . . ? C26 C27 H27A 109.1 . . ? C28 C27 H27B 109.1 . . ? C26 C27 H27B 109.1 . . ? H27A C27 H27B 107.8 . . ? C29 C28 C27 114.7(4) . . ? C29 C28 H28A 108.6 . . ? C27 C28 H28A 108.6 . . ? C29 C28 H28B 108.6 . . ? C27 C28 H28B 108.6 . . ? H28A C28 H28B 107.6 . . ? O30 C29 C28 110.9(4) . . ? O30 C29 H29A 109.5 . . ? C28 C29 H29A 109.5 . . ? O30 C29 H29B 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 108.1 . . ? C31 O30 C29 115.7(4) . . ? O30 C31 C36 116.4(4) . . ? O30 C31 C32 123.1(4) . . ? C36 C31 C32 120.4(4) . . ? C31 C32 C33 119.5(4) . . ? C31 C32 H32A 120.2 . . ? C33 C32 H32A 120.2 . . ? C34 C33 C32 121.0(4) . . ? C34 C33 H33A 119.5 . . ? C32 C33 H33A 119.5 . . ? C33 C34 C35 118.2(4) . . ? C33 C34 C1 120.5(4) . . ? C35 C34 C1 121.3(4) . . ? C36 C35 C34 121.4(4) . . ? C36 C35 H35A 119.3 . . ? C34 C35 H35A 119.3 . . ? C31 C36 C35 119.4(4) . . ? C31 C36 H36A 120.3 . . ? C35 C36 H36A 120.3 . . ? O38 C37 C70 113.3(3) . . ? O38 C37 H37A 108.9 . . ? C70 C37 H37A 108.9 . . ? O38 C37 H37B 108.9 . . ? C70 C37 H37B 108.9 . . ? H37A C37 H37B 107.7 . . ? C39 O38 C37 113.0(3) . . ? O38 C39 C40 109.3(3) . . ? O38 C39 H39A 109.8 . . ? C40 C39 H39A 109.8 . . ? O38 C39 H39B 109.8 . . ? C40 C39 H39B 109.8 . . ? H39A C39 H39B 108.3 . . ? N41 C40 C45 120.1(4) . . ? N41 C40 C39 116.8(3) . . ? C45 C40 C39 122.9(4) . . ? C42 N41 C40 120.0(3) . . ? C42 N41 Pd1 119.3(2) . . ? C40 N41 Pd1 120.6(2) . . ? N41 C42 C43 120.9(4) . . ? N41 C42 C46 117.1(3) . . ? C43 C42 C46 121.9(4) . . ? C44 C43 C42 119.6(4) . . ? C44 C43 H43A 120.2 . . ? C42 C43 H43A 120.2 . . ? C43 C44 C45 119.5(4) . . ? C43 C44 H44A 120.2 . . ? C45 C44 H44A 120.2 . . ? C44 C45 C40 119.7(4) . . ? C44 C45 H45A 120.2 . . ? C40 C45 H45A 120.2 . . ? O47 C46 C42 110.0(4) . . ? O47 C46 H46A 109.7 . . ? C42 C46 H46A 109.7 . . ? O47 C46 H46B 109.7 . . ? C42 C46 H46B 109.7 . . ? H46A C46 H46B 108.2 . . ? C46 O47 C48 113.3(4) . . ? O47 C48 C49 110.9(4) . . ? O47 C48 H48A 109.5 . . ? C49 C48 H48A 109.5 . . ? O47 C48 H48B 109.5 . . ? C49 C48 H48B 109.5 . . ? H48A C48 H48B 108.0 . . ? C50 C49 C54 118.6(4) . . ? C50 C49 C48 118.8(4) . . ? C54 C49 C48 122.5(4) . . ? C51 C50 C49 125.9(5) . . ? C51 C50 H50A 117.1 . . ? C49 C50 H50A 117.1 . . ? C52 C51 C50 118.4(6) . . ? C52 C51 H51A 120.8 . . ? C50 C51 H51A 120.8 . . ? C51 C52 C53 124.8(5) . . ? C51 C52 O55 116.2(5) . . ? C53 C52 O55 119.1(6) . . ? C52 C53 C54 115.5(4) . . ? C52 C53 H53A 122.3 . . ? C54 C53 H53A 122.3 . . ? C49 C54 C53 116.7(5) . . ? C49 C54 H54A 121.7 . . ? C53 C54 H54A 121.7 . . ? C56 O55 C52 122.7(5) . . ? O55 C56 C57 109.7(6) . . ? O55 C56 H56A 109.7 . . ? C57 C56 H56A 109.7 . . ? O55 C56 H56B 109.7 . . ? C57 C56 H56B 109.7 . . ? H56A C56 H56B 108.2 . . ? C56 C57 C58 115.7(6) . . ? C56 C57 H57A 108.4 . . ? C58 C57 H57A 108.4 . . ? C56 C57 H57B 108.4 . . ? C58 C57 H57B 108.4 . . ? H57A C57 H57B 107.4 . . ? C59 C58 C57 113.1(6) . . ? C59 C58 H58A 109.0 . . ? C57 C58 H58A 109.0 . . ? C59 C58 H58B 109.0 . . ? C57 C58 H58B 109.0 . . ? H58A C58 H58B 107.8 . . ? C60 C59 C58 112.4(7) . . ? C60 C59 H59A 109.1 . . ? C58 C59 H59A 109.1 . . ? C60 C59 H59B 109.1 . . ? C58 C59 H59B 109.1 . . ? H59A C59 H59B 107.9 . . ? C59 C60 C61 110.4(8) . . ? 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 113.5(7) . . ? C62 C61 H61A 108.9 . . ? C60 C61 H61A 108.9 . . ? C62 C61 H61B 108.9 . . ? C60 C61 H61B 108.9 . . ? H61A C61 H61B 107.7 . . ? C63 C62 C61 118.2(8) . . ? C63 C62 H62A 107.8 . . ? C61 C62 H62A 107.8 . . ? C63 C62 H62B 107.8 . . ? C61 C62 H62B 107.8 . . ? H62A C62 H62B 107.1 . . ? C62 C63 C64 117.5(7) . . ? C62 C63 H63A 107.9 . . ? C64 C63 H63A 107.9 . . ? C62 C63 H63B 107.9 . . ? C64 C63 H63B 107.9 . . ? H63A C63 H63B 107.2 . . ? C63 C64 C65 113.6(5) . . ? C63 C64 H64A 108.9 . . ? C65 C64 H64A 108.9 . . ? C63 C64 H64B 108.9 . . ? C65 C64 H64B 108.9 . . ? H64A C64 H64B 107.7 . . ? O66 C65 C64 102.9(5) . . ? O66 C65 H65A 111.2 . . ? C64 C65 H65A 111.2 . . ? O66 C65 H65B 111.2 . . ? C64 C65 H65B 111.2 . . ? H65A C65 H65B 109.1 . . ? C65 O66 C67 111.7(6) . . ? C68 C67 C72 120.1(4) . . ? C68 C67 O66 111.9(5) . . ? C72 C67 O66 128.0(5) . . ? C67 C68 C69 120.0(4) . . ? C67 C68 H68A 120.0 . . ? C69 C68 H68A 120.0 . . ? C68 C69 C70 122.3(4) . . ? C68 C69 H69A 118.8 . . ? C70 C69 H69A 118.8 . . ? C69 C70 C71 117.1(4) . . ? C69 C70 C37 121.7(4) . . ? C71 C70 C37 121.2(4) . . ? C72 C71 C70 121.6(4) . . ? C72 C71 H71A 119.2 . . ? C70 C71 H71A 119.2 . . ? C71 C72 C67 119.0(4) . . ? C71 C72 H72A 120.5 . . ? C67 C72 H72A 120.5 . . ? C74 N73 Pd1 172.0(3) . . ? N73 C74 C75 178.5(5) . . ? C74 C75 H75A 109.5 . . ? C74 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C74 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? N153 Pd81 N121 176.82(13) . . ? N153 Pd81 Cl82 92.28(9) . . ? N121 Pd81 Cl82 89.33(9) . . ? N153 Pd81 Cl81 88.52(9) . . ? N121 Pd81 Cl81 89.85(9) . . ? Cl82 Pd81 Cl81 179.15(4) . . ? N82 C81 C114 113.4(3) . . ? N82 C81 H81A 108.9 . . ? C114 C81 H81A 108.9 . . ? N82 C81 H81B 108.9 . . ? C114 C81 H81B 108.9 . . ? H81A C81 H81B 107.7 . . ? C83 N82 C81 121.5(3) . . ? C83 N82 H82N 114(2) . . ? C81 N82 H82N 124(2) . . ? O83 C83 N82 123.5(4) . . ? O83 C83 C84 120.5(3) . . ? N82 C83 C84 115.9(3) . . ? N85 C84 C89 123.2(4) . . ? N85 C84 C83 117.6(3) . . ? C89 C84 C83 119.2(3) . . ? C84 N85 C86 117.2(3) . . ? N85 C86 C87 123.4(4) . . ? N85 C86 C90 117.7(3) . . ? C87 C86 C90 118.9(4) . . ? C86 C87 C88 118.7(4) . . ? C86 C87 H87A 120.6 . . ? C88 C87 H87A 120.6 . . ? C87 C88 C89 119.0(4) . . ? C87 C88 H88A 120.5 . . ? C89 C88 H88A 120.5 . . ? C88 C89 C84 118.5(4) . . ? C88 C89 H89A 120.8 . . ? C84 C89 H89A 120.8 . . ? O90 C90 N91 125.3(4) . . ? O90 C90 C86 120.5(4) . . ? N91 C90 C86 114.2(3) . . ? C90 N91 C92 121.8(4) . . ? C90 N91 H91N 122(3) . . ? C92 N91 H91N 116(3) . . ? N91 C92 C93 111.7(4) . . ? N91 C92 H92A 109.3 . . ? C93 C92 H92A 109.3 . . ? N91 C92 H92B 109.3 . . ? C93 C92 H92B 109.3 . . ? H92A C92 H92B 107.9 . . ? C98 C93 C94 120.1(5) . . ? C98 C93 C92 121.3(4) . . ? C94 C93 C92 118.6(4) . . ? C95 C94 C93 119.7(5) . . ? C95 C94 H94A 120.1 . . ? C93 C94 H94A 120.1 . . ? C94 C95 C96 122.1(5) . . ? C94 C95 H95A 119.0 . . ? C96 C95 H95A 119.0 . . ? O97 C96 C95 117.7(4) . . ? O97 C96 C97 123.1(4) . . ? C95 C96 C97 119.2(4) . . ? C96 O97 C100 117.9(4) . . ? C98 C97 C96 117.9(5) . . ? C98 C97 H97B 121.0 . . ? C96 C97 H97B 121.0 . . ? C93 C98 C97 120.7(5) . . ? C93 C98 H98A 119.6 . . ? C97 C98 H98A 119.6 . . ? O97 C100 C101 103.6(5) . . ? O97 C100 H10A 111.0 . . ? C101 C100 H10A 111.0 . . ? O97 C100 H10B 111.0 . . ? C101 C100 H10B 111.0 . . ? H10A C100 H10B 109.0 . . ? C100 C101 C102 112.1(4) . . ? C100 C101 H10C 109.2 . . ? C102 C101 H10C 109.2 . . ? C100 C101 H10D 109.2 . . ? C102 C101 H10D 109.2 . . ? H10C C101 H10D 107.9 . . ? C101 C102 C103 113.2(5) . . ? C101 C102 H10E 108.9 . . ? C103 C102 H10E 108.9 . . ? C101 C102 H10F 108.9 . . ? C103 C102 H10F 108.9 . . ? H10E C102 H10F 107.8 . . ? C104 C103 C102 113.5(4) . . ? C104 C103 H10G 108.9 . . ? C102 C103 H10G 108.9 . . ? C104 C103 H10H 108.9 . . ? C102 C103 H10H 108.9 . . ? H10G C103 H10H 107.7 . . ? C103 C104 C105 114.2(4) . . ? C103 C104 H10I 108.7 . . ? C105 C104 H10I 108.7 . . ? C103 C104 H10J 108.7 . . ? C105 C104 H10J 108.7 . . ? H10I C104 H10J 107.6 . . ? C106 C105 C104 113.2(4) . . ? C106 C105 H10K 108.9 . . ? C104 C105 H10K 108.9 . . ? C106 C105 H10L 108.9 . . ? C104 C105 H10L 108.9 . . ? H10K C105 H10L 107.7 . . ? C105 C106 C107 113.7(4) . . ? C105 C106 H10M 108.8 . . ? C107 C106 H10M 108.8 . . ? C105 C106 H10N 108.8 . . ? C107 C106 H10N 108.8 . . ? H10M C106 H10N 107.7 . . ? C106 C107 C108 115.0(4) . . ? C106 C107 H10O 108.5 . . ? C108 C107 H10O 108.5 . . ? C106 C107 H10P 108.5 . . ? C108 C107 H10P 108.5 . . ? H10O C107 H10P 107.5 . . ? C109 C108 C107 113.3(4) . . ? C109 C108 H10Q 108.9 . . ? C107 C108 H10Q 108.9 . . ? C109 C108 H10R 108.9 . . ? C107 C108 H10R 108.9 . . ? H10Q C108 H10R 107.7 . . ? O110 C109 C108 106.8(3) . . ? O110 C109 H10S 110.4 . . ? C108 C109 H10S 110.4 . . ? O110 C109 H10T 110.4 . . ? C108 C109 H10T 110.4 . . ? H10S C109 H10T 108.6 . . ? C111 O110 C109 117.9(3) . . ? O110 C111 C112 124.3(3) . . ? O110 C111 C116 115.2(3) . . ? C112 C111 C116 120.5(3) . . ? C111 C112 C113 119.0(4) . . ? C111 C112 H11A 120.5 . . ? C113 C112 H11A 120.5 . . ? C114 C113 C112 121.6(4) . . ? C114 C113 H11B 119.2 . . ? C112 C113 H11B 119.2 . . ? C113 C114 C115 118.2(3) . . ? C113 C114 C81 121.6(3) . . ? C115 C114 C81 120.2(3) . . ? C116 C115 C114 121.1(4) . . ? C116 C115 H11C 119.4 . . ? C114 C115 H11C 119.4 . . ? C115 C116 C111 119.4(4) . . ? C115 C116 H11D 120.3 . . ? C111 C116 H11D 120.3 . . ? O118 C117 C150 111.8(4) . . ? O118 C117 H11E 109.3 . . ? C150 C117 H11E 109.3 . . ? O118 C117 H11F 109.3 . . ? C150 C117 H11F 109.3 . . ? H11E C117 H11F 107.9 . . ? C119 O118 C117 113.5(3) . . ? O118 C119 C120 109.4(3) . . ? O118 C119 H11G 109.8 . . ? C120 C119 H11G 109.8 . . ? O118 C119 H11H 109.8 . . ? C120 C119 H11H 109.8 . . ? H11G C119 H11H 108.2 . . ? N121 C120 C125 120.4(4) . . ? N121 C120 C119 118.4(3) . . ? C125 C120 C119 121.1(4) . . ? C120 N121 C122 120.6(3) . . ? C120 N121 Pd81 121.5(3) . . ? C122 N121 Pd81 117.9(3) . . ? N121 C122 C123 120.7(4) . . ? N121 C122 C126 116.1(3) . . ? C123 C122 C126 123.2(4) . . ? C122 C123 C124 119.1(4) . . ? C122 C123 H12C 120.5 . . ? C124 C123 H12C 120.5 . . ? C125 C124 C123 120.0(4) . . ? C125 C124 H12D 120.0 . . ? C123 C124 H12D 120.0 . . ? C124 C125 C120 119.2(4) . . ? C124 C125 H12E 120.4 . . ? C120 C125 H12E 120.4 . . ? O127 C126 C122 112.0(3) . . ? O127 C126 H12F 109.2 . . ? C122 C126 H12F 109.2 . . ? O127 C126 H12G 109.2 . . ? C122 C126 H12G 109.2 . . ? H12F C126 H12G 107.9 . . ? C126 O127 C128 113.1(3) . . ? O127 C128 C129 111.6(3) . . ? O127 C128 H12H 109.3 . . ? C129 C128 H12H 109.3 . . ? O127 C128 H12I 109.3 . . ? C129 C128 H12I 109.3 . . ? H12H C128 H12I 108.0 . . ? C134 C129 C130 118.2(4) . . ? C134 C129 C128 122.2(4) . . ? C130 C129 C128 119.6(4) . . ? C131 C130 C129 121.1(4) . . ? C131 C130 H13A 119.4 . . ? C129 C130 H13A 119.4 . . ? C130 C131 C132 120.5(4) . . ? C130 C131 H13B 119.8 . . ? C132 C131 H13B 119.8 . . ? O135 C132 C131 115.6(4) . . ? O135 C132 C133 124.9(4) . . ? C131 C132 C133 119.5(4) . . ? C134 C133 C132 119.2(4) . . ? C134 C133 H13C 120.4 . . ? C132 C133 H13C 120.4 . . ? C129 C134 C133 121.5(4) . . ? C129 C134 H13D 119.3 . . ? C133 C134 H13D 119.3 . . ? C132 O135 C136 118.3(3) . . ? O135 C136 C137 107.6(4) . . ? O135 C136 H13E 110.2 . . ? C137 C136 H13E 110.2 . . ? O135 C136 H13F 110.2 . . ? C137 C136 H13F 110.2 . . ? H13E C136 H13F 108.5 . . ? C136 C137 C138 112.4(4) . . ? C136 C137 H13G 109.1 . . ? C138 C137 H13G 109.1 . . ? C136 C137 H13H 109.1 . . ? C138 C137 H13H 109.1 . . ? H13G C137 H13H 107.9 . . ? C139 C138 C137 115.0(4) . . ? C139 C138 H13I 108.5 . . ? C137 C138 H13I 108.5 . . ? C139 C138 H13J 108.5 . . ? C137 C138 H13J 108.5 . . ? H13I C138 H13J 107.5 . . ? C140 C139 C138 114.1(4) . . ? C140 C139 H13K 108.7 . . ? C138 C139 H13K 108.7 . . ? C140 C139 H13L 108.7 . . ? C138 C139 H13L 108.7 . . ? H13K C139 H13L 107.6 . . ? C139 C140 C141 115.1(4) . . ? C139 C140 H14D 108.5 . . ? C141 C140 H14D 108.5 . . ? C139 C140 H14E 108.5 . . ? C141 C140 H14E 108.5 . . ? H14D C140 H14E 107.5 . . ? C140 C141 C142 112.0(4) . . ? C140 C141 H14F 109.2 . . ? C142 C141 H14F 109.2 . . ? C140 C141 H14G 109.2 . . ? C142 C141 H14G 109.2 . . ? H14F C141 H14G 107.9 . . ? C143 C142 C141 115.2(4) . . ? C143 C142 H14H 108.5 . . ? C141 C142 H14H 108.5 . . ? C143 C142 H14I 108.5 . . ? C141 C142 H14I 108.5 . . ? H14H C142 H14I 107.5 . . ? C142 C143 C144 113.2(4) . . ? C142 C143 H14J 108.9 . . ? C144 C143 H14J 108.9 . . ? C142 C143 H14K 108.9 . . ? C144 C143 H14K 108.9 . . ? H14J C143 H14K 107.8 . . ? C143 C144 C145 115.4(4) . . ? C143 C144 H14L 108.4 . . ? C145 C144 H14L 108.4 . . ? C143 C144 H14M 108.4 . . ? C145 C144 H14M 108.4 . . ? H14L C144 H14M 107.5 . . ? O146 C145 C144 107.2(4) . . ? O146 C145 H14N 110.3 . . ? C144 C145 H14N 110.3 . . ? O146 C145 H14O 110.3 . . ? C144 C145 H14O 110.3 . . ? H14N C145 H14O 108.5 . . ? C147 O146 C145 117.6(3) . . ? O146 C147 C148 115.3(4) . . ? O146 C147 C152 124.5(4) . . ? C148 C147 C152 120.3(4) . . ? C149 C148 C147 119.2(4) . . ? C149 C148 H14B 120.4 . . ? C147 C148 H14B 120.4 . . ? C148 C149 C150 121.7(4) . . ? C148 C149 H14C 119.2 . . ? C150 C149 H14C 119.2 . . ? C149 C150 C151 118.0(4) . . ? C149 C150 C117 121.9(4) . . ? C151 C150 C117 120.1(4) . . ? C150 C151 C152 121.8(4) . . ? C150 C151 H15B 119.1 . . ? C152 C151 H15B 119.1 . . ? C151 C152 C147 119.0(4) . . ? C151 C152 H15C 120.5 . . ? C147 C152 H15C 120.5 . . ? C154 N153 Pd81 172.2(3) . . ? N153 C154 C155 177.0(4) . . ? C154 C155 H15D 109.5 . . ? C154 C155 H15E 109.5 . . ? H15D C155 H15E 109.5 . . ? C154 C155 H15F 109.5 . . ? H15D C155 H15F 109.5 . . ? H15E C155 H15F 109.5 . . ? N156 C157 C158 179.2(6) . . ? C157 C158 H15G 109.5 . . ? C157 C158 H15H 109.5 . . ? H15G C158 H15H 109.5 . . ? C157 C158 H15I 109.5 . . ? H15G C158 H15I 109.5 . . ? H15H C158 H15I 109.5 . . ? N159 C160 C161 178.5(6) . . ? C160 C161 H16A 109.5 . . ? C160 C161 H16B 109.5 . . ? H16A C161 H16B 109.5 . . ? C160 C161 H16C 109.5 . . ? H16A C161 H16C 109.5 . . ? H16B C161 H16C 109.5 . . ? 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 C34 C1 N2 C3 -111.5(4) . . . . ? C1 N2 C3 O3 8.6(6) . . . . ? C1 N2 C3 C4 -170.0(3) . . . . ? O3 C3 C4 N5 176.9(3) . . . . ? N2 C3 C4 N5 -4.5(5) . . . . ? O3 C3 C4 C9 -5.6(6) . . . . ? N2 C3 C4 C9 173.0(4) . . . . ? C9 C4 N5 C6 0.4(5) . . . . ? C3 C4 N5 C6 177.7(3) . . . . ? C4 N5 C6 C7 -1.0(5) . . . . ? C4 N5 C6 C10 -179.9(3) . . . . ? N5 C6 C7 C8 0.7(6) . . . . ? C10 C6 C7 C8 179.6(4) . . . . ? C6 C7 C8 C9 0.3(6) . . . . ? C7 C8 C9 C4 -0.9(6) . . . . ? N5 C4 C9 C8 0.6(6) . . . . ? C3 C4 C9 C8 -176.7(4) . . . . ? N5 C6 C10 O10 -172.0(4) . . . . ? C7 C6 C10 O10 9.0(6) . . . . ? N5 C6 C10 N11 7.6(5) . . . . ? C7 C6 C10 N11 -171.4(4) . . . . ? O10 C10 N11 C12 -2.4(6) . . . . ? C6 C10 N11 C12 178.1(3) . . . . ? C10 N11 C12 C13 95.7(4) . . . . ? N11 C12 C13 C14 119.9(4) . . . . ? N11 C12 C13 C18 -59.3(5) . . . . ? C18 C13 C14 C15 3.1(6) . . . . ? C12 C13 C14 C15 -176.1(4) . . . . ? C13 C14 C15 C16 0.6(6) . . . . ? C14 C15 C16 O19 177.0(4) . . . . ? C14 C15 C16 C17 -3.3(7) . . . . ? O19 C16 C17 C18 -178.1(4) . . . . ? C15 C16 C17 C18 2.2(7) . . . . ? C16 C17 C18 C13 1.7(7) . . . . ? C14 C13 C18 C17 -4.2(7) . . . . ? C12 C13 C18 C17 175.0(4) . . . . ? C15 C16 O19 C20 -8.4(6) . . . . ? C17 C16 O19 C20 171.9(4) . . . . ? C16 O19 C20 C21 -168.1(4) . . . . ? O19 C20 C21 C22 59.8(5) . . . . ? C20 C21 C22 C23 67.8(5) . . . . ? C21 C22 C23 C24 -166.4(4) . . . . ? C22 C23 C24 C25 -177.1(4) . . . . ? C23 C24 C25 C26 -169.9(4) . . . . ? C24 C25 C26 C27 174.6(4) . . . . ? C25 C26 C27 C28 -72.7(6) . . . . ? C26 C27 C28 C29 173.0(4) . . . . ? C27 C28 C29 O30 -158.9(4) . . . . ? C28 C29 O30 C31 -61.8(5) . . . . ? C29 O30 C31 C36 147.6(4) . . . . ? C29 O30 C31 C32 -35.3(6) . . . . ? O30 C31 C32 C33 -179.1(4) . . . . ? C36 C31 C32 C33 -2.1(7) . . . . ? C31 C32 C33 C34 0.7(7) . . . . ? C32 C33 C34 C35 1.1(6) . . . . ? C32 C33 C34 C1 179.7(4) . . . . ? N2 C1 C34 C33 79.3(5) . . . . ? N2 C1 C34 C35 -102.1(4) . . . . ? C33 C34 C35 C36 -1.5(6) . . . . ? C1 C34 C35 C36 179.9(4) . . . . ? O30 C31 C36 C35 178.9(4) . . . . ? C32 C31 C36 C35 1.7(7) . . . . ? C34 C35 C36 C31 0.1(6) . . . . ? C70 C37 O38 C39 -65.3(5) . . . . ? C37 O38 C39 C40 151.5(3) . . . . ? O38 C39 C40 N41 167.2(3) . . . . ? O38 C39 C40 C45 -16.7(5) . . . . ? C45 C40 N41 C42 -4.4(5) . . . . ? C39 C40 N41 C42 171.9(3) . . . . ? C45 C40 N41 Pd1 171.3(3) . . . . ? C39 C40 N41 Pd1 -12.4(4) . . . . ? N73 Pd1 N41 C42 49(3) . . . . ? Cl2 Pd1 N41 C42 -95.0(3) . . . . ? Cl1 Pd1 N41 C42 85.0(3) . . . . ? N73 Pd1 N41 C40 -127(3) . . . . ? Cl2 Pd1 N41 C40 89.2(3) . . . . ? Cl1 Pd1 N41 C40 -90.8(3) . . . . ? C40 N41 C42 C43 5.0(5) . . . . ? Pd1 N41 C42 C43 -170.8(3) . . . . ? C40 N41 C42 C46 -171.0(3) . . . . ? Pd1 N41 C42 C46 13.3(4) . . . . ? N41 C42 C43 C44 -1.8(6) . . . . ? C46 C42 C43 C44 173.9(4) . . . . ? C42 C43 C44 C45 -1.9(6) . . . . ? C43 C44 C45 C40 2.5(6) . . . . ? N41 C40 C45 C44 0.7(6) . . . . ? C39 C40 C45 C44 -175.3(4) . . . . ? N41 C42 C46 O47 -166.5(3) . . . . ? C43 C42 C46 O47 17.7(5) . . . . ? C42 C46 O47 C48 -154.0(4) . . . . ? C46 O47 C48 C49 78.4(5) . . . . ? O47 C48 C49 C50 68.6(5) . . . . ? O47 C48 C49 C54 -112.5(5) . . . . ? C54 C49 C50 C51 1.5(7) . . . . ? C48 C49 C50 C51 -179.5(5) . . . . ? C49 C50 C51 C52 1.7(8) . . . . ? C50 C51 C52 C53 -4.2(8) . . . . ? C50 C51 C52 O55 176.3(4) . . . . ? C51 C52 C53 C54 3.3(7) . . . . ? O55 C52 C53 C54 -177.2(4) . . . . ? C50 C49 C54 C53 -2.2(6) . . . . ? C48 C49 C54 C53 178.9(4) . . . . ? C52 C53 C54 C49 0.1(6) . . . . ? C51 C52 O55 C56 179.9(5) . . . . ? C53 C52 O55 C56 0.4(8) . . . . ? C52 O55 C56 C57 172.4(5) . . . . ? O55 C56 C57 C58 -68.6(8) . . . . ? C56 C57 C58 C59 -72.1(8) . . . . ? C57 C58 C59 C60 178.0(7) . . . . ? C58 C59 C60 C61 169.4(6) . . . . ? C59 C60 C61 C62 73.7(9) . . . . ? C60 C61 C62 C63 170.6(7) . . . . ? C61 C62 C63 C64 -70.8(9) . . . . ? C62 C63 C64 C65 -63.3(8) . . . . ? C63 C64 C65 O66 -70.4(7) . . . . ? C64 C65 O66 C67 170.6(4) . . . . ? C65 O66 C67 C68 176.0(5) . . . . ? C65 O66 C67 C72 -4.9(7) . . . . ? C72 C67 C68 C69 -1.1(7) . . . . ? O66 C67 C68 C69 178.2(4) . . . . ? C67 C68 C69 C70 0.2(7) . . . . ? C68 C69 C70 C71 0.7(6) . . . . ? C68 C69 C70 C37 -178.3(4) . . . . ? O38 C37 C70 C69 124.2(4) . . . . ? O38 C37 C70 C71 -54.7(5) . . . . ? C69 C70 C71 C72 -0.7(6) . . . . ? C37 C70 C71 C72 178.3(4) . . . . ? C70 C71 C72 C67 -0.1(6) . . . . ? C68 C67 C72 C71 1.0(7) . . . . ? O66 C67 C72 C71 -178.0(4) . . . . ? N41 Pd1 N73 C74 21(4) . . . . ? Cl2 Pd1 N73 C74 165(2) . . . . ? Cl1 Pd1 N73 C74 -15(2) . . . . ? Pd1 N73 C74 C75 -36(17) . . . . ? C114 C81 N82 C83 94.6(4) . . . . ? C81 N82 C83 O83 -5.7(6) . . . . ? C81 N82 C83 C84 174.5(3) . . . . ? O83 C83 C84 N85 -179.0(3) . . . . ? N82 C83 C84 N85 0.9(5) . . . . ? O83 C83 C84 C89 1.9(5) . . . . ? N82 C83 C84 C89 -178.3(3) . . . . ? C89 C84 N85 C86 1.0(5) . . . . ? C83 C84 N85 C86 -178.1(3) . . . . ? C84 N85 C86 C87 -0.3(5) . . . . ? C84 N85 C86 C90 177.8(3) . . . . ? N85 C86 C87 C88 -0.3(6) . . . . ? C90 C86 C87 C88 -178.5(4) . . . . ? C86 C87 C88 C89 0.3(6) . . . . ? C87 C88 C89 C84 0.3(6) . . . . ? N85 C84 C89 C88 -1.0(6) . . . . ? C83 C84 C89 C88 178.1(4) . . . . ? N85 C86 C90 O90 179.1(4) . . . . ? C87 C86 C90 O90 -2.7(6) . . . . ? N85 C86 C90 N91 -1.9(5) . . . . ? C87 C86 C90 N91 176.4(4) . . . . ? O90 C90 N91 C92 -0.7(7) . . . . ? C86 C90 N91 C92 -179.7(4) . . . . ? C90 N91 C92 C93 -104.2(5) . . . . ? N91 C92 C93 C98 -97.2(5) . . . . ? N91 C92 C93 C94 82.5(5) . . . . ? C98 C93 C94 C95 2.7(6) . . . . ? C92 C93 C94 C95 -177.0(4) . . . . ? C93 C94 C95 C96 0.5(7) . . . . ? C94 C95 C96 O97 176.6(4) . . . . ? C94 C95 C96 C97 -4.5(7) . . . . ? C95 C96 O97 C100 -177.9(4) . . . . ? C97 C96 O97 C100 3.2(6) . . . . ? O97 C96 C97 C98 -175.9(4) . . . . ? C95 C96 C97 C98 5.2(6) . . . . ? C94 C93 C98 C97 -1.8(6) . . . . ? C92 C93 C98 C97 177.9(4) . . . . ? C96 C97 C98 C93 -2.2(6) . . . . ? C96 O97 C100 C101 157.5(4) . . . . ? O97 C100 C101 C102 -78.5(5) . . . . ? C100 C101 C102 C103 -78.2(6) . . . . ? C101 C102 C103 C104 172.5(4) . . . . ? C102 C103 C104 C105 177.7(4) . . . . ? C103 C104 C105 C106 171.9(4) . . . . ? C104 C105 C106 C107 -175.8(4) . . . . ? C105 C106 C107 C108 176.5(4) . . . . ? C106 C107 C108 C109 -62.9(5) . . . . ? C107 C108 C109 O110 -61.8(5) . . . . ? C108 C109 O110 C111 159.6(3) . . . . ? C109 O110 C111 C112 6.6(6) . . . . ? C109 O110 C111 C116 -173.4(3) . . . . ? O110 C111 C112 C113 -177.4(4) . . . . ? C116 C111 C112 C113 2.6(6) . . . . ? C111 C112 C113 C114 0.2(6) . . . . ? C112 C113 C114 C115 -2.7(6) . . . . ? C112 C113 C114 C81 177.4(4) . . . . ? N82 C81 C114 C113 -44.5(5) . . . . ? N82 C81 C114 C115 135.6(4) . . . . ? C113 C114 C115 C116 2.5(5) . . . . ? C81 C114 C115 C116 -177.6(3) . . . . ? C114 C115 C116 C111 0.3(6) . . . . ? O110 C111 C116 C115 177.1(3) . . . . ? C112 C111 C116 C115 -2.8(6) . . . . ? C150 C117 O118 C119 70.6(5) . . . . ? C117 O118 C119 C120 -158.4(3) . . . . ? O118 C119 C120 N121 -156.3(3) . . . . ? O118 C119 C120 C125 26.3(5) . . . . ? C125 C120 N121 C122 2.7(5) . . . . ? C119 C120 N121 C122 -174.7(3) . . . . ? C125 C120 N121 Pd81 -176.1(3) . . . . ? C119 C120 N121 Pd81 6.5(5) . . . . ? N153 Pd81 N121 C120 140(2) . . . . ? Cl82 Pd81 N121 C120 -99.1(3) . . . . ? Cl81 Pd81 N121 C120 81.2(3) . . . . ? N153 Pd81 N121 C122 -38(2) . . . . ? Cl82 Pd81 N121 C122 82.1(3) . . . . ? Cl81 Pd81 N121 C122 -97.7(3) . . . . ? C120 N121 C122 C123 -2.4(5) . . . . ? Pd81 N121 C122 C123 176.5(3) . . . . ? C120 N121 C122 C126 175.7(3) . . . . ? Pd81 N121 C122 C126 -5.4(4) . . . . ? N121 C122 C123 C124 0.4(6) . . . . ? C126 C122 C123 C124 -177.6(4) . . . . ? C122 C123 C124 C125 1.2(6) . . . . ? C123 C124 C125 C120 -0.9(7) . . . . ? N121 C120 C125 C124 -1.0(6) . . . . ? C119 C120 C125 C124 176.3(4) . . . . ? N121 C122 C126 O127 167.1(3) . . . . ? C123 C122 C126 O127 -14.8(5) . . . . ? C122 C126 O127 C128 128.9(4) . . . . ? C126 O127 C128 C129 -76.6(4) . . . . ? O127 C128 C129 C134 101.2(4) . . . . ? O127 C128 C129 C130 -77.2(4) . . . . ? C134 C129 C130 C131 -0.8(6) . . . . ? C128 C129 C130 C131 177.7(4) . . . . ? C129 C130 C131 C132 -0.8(6) . . . . ? C130 C131 C132 O135 -178.9(4) . . . . ? C130 C131 C132 C133 2.1(6) . . . . ? O135 C132 C133 C134 179.3(4) . . . . ? C131 C132 C133 C134 -1.8(6) . . . . ? C130 C129 C134 C133 1.0(6) . . . . ? C128 C129 C134 C133 -177.5(4) . . . . ? C132 C133 C134 C129 0.3(6) . . . . ? C131 C132 O135 C136 -176.6(4) . . . . ? C133 C132 O135 C136 2.4(6) . . . . ? C132 O135 C136 C137 -176.7(4) . . . . ? O135 C136 C137 C138 -171.9(4) . . . . ? C136 C137 C138 C139 -56.8(6) . . . . ? C137 C138 C139 C140 -58.2(6) . . . . ? C138 C139 C140 C141 -175.1(4) . . . . ? C139 C140 C141 C142 179.9(4) . . . . ? C140 C141 C142 C143 -174.9(4) . . . . ? C141 C142 C143 C144 178.6(4) . . . . ? C142 C143 C144 C145 69.5(5) . . . . ? C143 C144 C145 O146 59.1(5) . . . . ? C144 C145 O146 C147 -174.4(4) . . . . ? C145 O146 C147 C148 174.6(4) . . . . ? C145 O146 C147 C152 -5.4(6) . . . . ? O146 C147 C148 C149 -179.8(3) . . . . ? C152 C147 C148 C149 0.2(6) . . . . ? C147 C148 C149 C150 1.5(6) . . . . ? C148 C149 C150 C151 -2.0(6) . . . . ? C148 C149 C150 C117 175.5(4) . . . . ? O118 C117 C150 C149 -106.8(5) . . . . ? O118 C117 C150 C151 70.6(5) . . . . ? C149 C150 C151 C152 0.8(6) . . . . ? C117 C150 C151 C152 -176.7(4) . . . . ? C150 C151 C152 C147 0.8(6) . . . . ? O146 C147 C152 C151 178.7(4) . . . . ? C148 C147 C152 C151 -1.3(6) . . . . ? N121 Pd81 N153 C154 -36(4) . . . . ? Cl82 Pd81 N153 C154 -156(2) . . . . ? Cl81 Pd81 N153 C154 23(2) . . . . ? Pd81 N153 C154 C155 -36(9) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2N Cl81 0.9799(11) 2.59(3) 3.408(3) 141(3) . N11 H11N Cl81 0.9799(10) 2.47(2) 3.342(3) 148(3) . N82 H82N Cl1 0.9799(10) 2.58(2) 3.412(3) 143(3) 1_564 N91 H91N Cl1 0.9799(11) 2.45(3) 3.284(4) 143(4) 1_564 _diffrn_measured_fraction_theta_max 0.945 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.945 _refine_diff_density_max 2.275 _refine_diff_density_min -1.044 _refine_diff_density_rms 0.082