Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'ProfD Dieter Vogt' _publ_contact_author_address ; Schuit Institute of Catalysis Eindhoven University of Technology Den Dolech 2 P.O. Box 513 Eindhoven 5600 MB NETHERLANDS ; _publ_contact_author_email D.VOGT@TUE.NL _publ_section_title ; hiral Bidentate Aminophosphine Ligands - Synthesis, Coordination Chemistry, Asymmetric Catalysis and DFT Study ; _publ_section_references ; Beurskens, P.T., Beurskens, G, de Gelder, R., Garcia-Granda, S., Gould, R.O., Israel, R., and Smits, J.M.M. (1999). The DIRDIF-99 program system, Crystallography Laboratory, University of Nijmegen, The Netherlands. Duisenberg, A.J.M. (1992). J. Appl. Cryst. 25, 92-96. Duisenberg, A.J.M., Kroon-Batenburg, L.M.J. & Schreurs, A.M.M. (2003). J. Appl. Cryst. 36, 220-229. Nonius Collect Software, Nonius B.V., Delft, The Netherlands, 1998. Sheldrick, G.M. SHELXL97. Program for crystal structure refinement. University of Gottingen, Germany, 1997. Sheldrick, G.M. SADABS. Program for Empirical Absorption Correction, Bruker AXS, Karlsruhr, Germany, 2004. Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. ; loop_ _publ_author_name 'Dieter Vogt' 'Marco Fioroni' 'Anthony L. Spek' 'Duncan M. Tooke' 'J.I.var van der Vlug' ; E.J.Zijp ; data_s3051a _database_code_depnum_ccdc_archive 'CCDC 250561' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H42 Cl2 N2 P2 Pd' _chemical_formula_sum 'C42 H42 Cl2 N2 P2 Pd' _chemical_formula_weight 814.02 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' Cl Cl 0.1484 0.1585 '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' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.3330(10) _cell_length_b 26.0777(10) _cell_length_c 12.6339(10) _cell_angle_alpha 90.00 _cell_angle_beta 92.7710(10) _cell_angle_gamma 90.00 _cell_volume 3729.4(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 390 _cell_measurement_theta_min 3.782 _cell_measurement_theta_max 21.479 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.450 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1672 _exptl_absorpt_coefficient_mu 0.760 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.69 _exptl_absorpt_correction_T_max 0.83 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method 'wide angle phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52367 _diffrn_reflns_av_R_equivalents 0.0258 _diffrn_reflns_av_sigmaI/netI 0.0311 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 26.00 _reflns_number_total 14632 _reflns_number_gt 13489 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 2002)' _computing_cell_refinement 'DIRAX (Duisenberg, 1992)' _computing_data_reduction 'EvalCCD (Duisenberg et al, 2003)' _computing_structure_solution 'DIRDIF (Beurskens et al, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.0196P)^2^+0.5603P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.010(9) _chemical_absolute_configuration ad _refine_ls_number_reflns 14632 _refine_ls_number_parameters 882 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0279 _refine_ls_R_factor_gt 0.0219 _refine_ls_wR_factor_ref 0.0444 _refine_ls_wR_factor_gt 0.0428 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.003 _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 0.962748(14) 0.001374(6) -0.175728(13) 0.01463(4) Uani 1 1 d . . . Cl1 Cl 1.13539(4) 0.00969(2) -0.27021(4) 0.02139(13) Uani 1 1 d . . . Cl2 Cl 0.85248(5) -0.01424(2) -0.33467(4) 0.02349(13) Uani 1 1 d . . . P1 P 1.08638(5) 0.01925(2) -0.03400(4) 0.01508(12) Uani 1 1 d . . . P2 P 0.79385(4) 0.00272(2) -0.08847(4) 0.01438(11) Uani 1 1 d . . . N1 N 1.03399(15) 0.02748(7) 0.08707(14) 0.0160(4) Uani 1 1 d . . . N2 N 0.79905(15) -0.02771(7) 0.02699(14) 0.0160(4) Uani 1 1 d . . . C1 C 0.98617(19) -0.01793(8) 0.13735(18) 0.0182(5) Uani 1 1 d . . . H1A H 0.9389 -0.0067 0.1970 0.022 Uiso 1 1 calc R . . H1B H 1.0529 -0.0386 0.1675 0.022 Uiso 1 1 calc R . . C2 C 0.91015(18) -0.05182(9) 0.06572(18) 0.0158(5) Uani 1 1 d . . . H2A H 0.9558 -0.0618 0.0041 0.019 Uiso 1 1 calc R . . H2B H 0.8914 -0.0835 0.1046 0.019 Uiso 1 1 calc R . . C3 C 1.0683(2) 0.06959(9) 0.16318(17) 0.0183(5) Uani 1 1 d . . . H3 H 1.1255 0.0919 0.1266 0.022 Uiso 1 1 calc R . . C4 C 0.69058(19) -0.04225(9) 0.08418(19) 0.0195(5) Uani 1 1 d . . . H4 H 0.6223 -0.0240 0.0480 0.023 Uiso 1 1 calc R . . C5 C 0.9623(2) 0.10282(10) 0.18377(19) 0.0282(6) Uani 1 1 d . . . H5A H 0.9354 0.1201 0.1180 0.042 Uiso 1 1 calc R . . H5B H 0.9843 0.1286 0.2377 0.042 Uiso 1 1 calc R . . H5C H 0.8984 0.0813 0.2089 0.042 Uiso 1 1 calc R . . C6 C 0.6652(2) -0.09949(9) 0.0752(2) 0.0272(6) Uani 1 1 d . . . H6A H 0.6438 -0.1081 0.0012 0.041 Uiso 1 1 calc R . . H6B H 0.5996 -0.1083 0.1197 0.041 Uiso 1 1 calc R . . H6C H 0.7357 -0.1188 0.0989 0.041 Uiso 1 1 calc R . . C7 C 1.1315(2) 0.05145(9) 0.26510(18) 0.0211(5) Uani 1 1 d . . . C8 C 1.0688(2) 0.03434(10) 0.35084(19) 0.0291(6) Uani 1 1 d . . . H8 H 0.9850 0.0324 0.3437 0.035 Uiso 1 1 calc R . . C9 C 1.1250(3) 0.02030(11) 0.4453(2) 0.0405(7) Uani 1 1 d . . . H9 H 1.0803 0.0081 0.5019 0.049 Uiso 1 1 calc R . . C10 C 1.2442(3) 0.02394(11) 0.4577(2) 0.0458(8) Uani 1 1 d . . . H10 H 1.2826 0.0148 0.5235 0.055 Uiso 1 1 calc R . . C11 C 1.3101(3) 0.04075(12) 0.3759(3) 0.0472(9) Uani 1 1 d . . . H11 H 1.3937 0.0426 0.3844 0.057 Uiso 1 1 calc R . . C12 C 1.2526(2) 0.05509(11) 0.2800(2) 0.0339(7) Uani 1 1 d . . . H12 H 1.2978 0.0676 0.2241 0.041 Uiso 1 1 calc R . . C13 C 0.69713(19) -0.02450(9) 0.19925(18) 0.0219(5) Uani 1 1 d . . . C14 C 0.6352(2) 0.01849(10) 0.2291(2) 0.0299(6) Uani 1 1 d . . . H14 H 0.5860 0.0359 0.1779 0.036 Uiso 1 1 calc R . . C15 C 0.6438(2) 0.03661(12) 0.3328(2) 0.0402(7) Uani 1 1 d . . . H15 H 0.6027 0.0668 0.3515 0.048 Uiso 1 1 calc R . . C16 C 0.7120(3) 0.01068(13) 0.4082(2) 0.0446(8) Uani 1 1 d . . . H16 H 0.7194 0.0232 0.4788 0.054 Uiso 1 1 calc R . . C17 C 0.7693(2) -0.03328(12) 0.3810(2) 0.0366(7) Uani 1 1 d . . . H17 H 0.8148 -0.0517 0.4334 0.044 Uiso 1 1 calc R . . C18 C 0.7615(2) -0.05099(11) 0.2782(2) 0.0292(6) Uani 1 1 d . . . H18 H 0.8008 -0.0818 0.2610 0.035 Uiso 1 1 calc R . . C19 C 1.1592(2) 0.07968(9) -0.05692(18) 0.0200(5) Uani 1 1 d . . . C20 C 1.2794(2) 0.08447(11) -0.06173(19) 0.0298(6) Uani 1 1 d . . . H20 H 1.3289 0.0552 -0.0541 0.036 Uiso 1 1 calc R . . C21 C 1.3280(3) 0.13254(12) -0.0779(2) 0.0455(8) Uani 1 1 d . . . H21 H 1.4111 0.1359 -0.0825 0.055 Uiso 1 1 calc R . . C22 C 1.2580(3) 0.17483(12) -0.0874(2) 0.0494(9) Uani 1 1 d . . . H22 H 1.2925 0.2076 -0.0970 0.059 Uiso 1 1 calc R . . C23 C 1.1373(3) 0.17041(11) -0.0830(2) 0.0403(7) Uani 1 1 d . . . H23 H 1.0885 0.2000 -0.0895 0.048 Uiso 1 1 calc R . . C24 C 1.0878(2) 0.12270(10) -0.06918(19) 0.0280(6) Uani 1 1 d . . . H24 H 1.0044 0.1193 -0.0680 0.034 Uiso 1 1 calc R . . C25 C 1.19687(18) -0.03079(9) -0.01907(18) 0.0177(5) Uani 1 1 d . . . C26 C 1.28387(19) -0.02715(10) 0.06128(19) 0.0236(6) Uani 1 1 d . . . H26 H 1.2871 0.0021 0.1062 0.028 Uiso 1 1 calc R . . C27 C 1.3664(2) -0.06612(10) 0.07646(19) 0.0268(6) Uani 1 1 d . . . H27 H 1.4274 -0.0629 0.1303 0.032 Uiso 1 1 calc R . . C28 C 1.3606(2) -0.10914(10) 0.0144(2) 0.0273(6) Uani 1 1 d . . . H28 H 1.4173 -0.1357 0.0252 0.033 Uiso 1 1 calc R . . C29 C 1.2721(2) -0.11374(10) -0.0636(2) 0.0257(6) Uani 1 1 d . . . H29 H 1.2667 -0.1439 -0.1057 0.031 Uiso 1 1 calc R . . C30 C 1.19131(19) -0.07463(9) -0.08100(19) 0.0217(5) Uani 1 1 d . . . H30 H 1.1314 -0.0778 -0.1359 0.026 Uiso 1 1 calc R . . C31 C 0.65950(18) -0.02081(9) -0.15526(18) 0.0182(5) Uani 1 1 d . . . C32 C 0.65431(19) -0.07123(10) -0.18940(19) 0.0241(5) Uani 1 1 d . . . H32 H 0.7230 -0.0921 -0.1827 0.029 Uiso 1 1 calc R . . C33 C 0.5503(2) -0.09164(10) -0.2332(2) 0.0311(6) Uani 1 1 d . . . H33 H 0.5474 -0.1265 -0.2552 0.037 Uiso 1 1 calc R . . C34 C 0.4508(2) -0.06121(11) -0.2448(2) 0.0300(6) Uani 1 1 d . . . H34 H 0.3793 -0.0752 -0.2744 0.036 Uiso 1 1 calc R . . C35 C 0.45482(19) -0.01094(11) -0.21372(19) 0.0289(6) Uani 1 1 d . . . H35 H 0.3865 0.0100 -0.2230 0.035 Uiso 1 1 calc R . . C36 C 0.55857(18) 0.00940(10) -0.16867(17) 0.0221(5) Uani 1 1 d . . . H36 H 0.5608 0.0443 -0.1468 0.027 Uiso 1 1 calc R . . C37 C 0.76136(19) 0.07057(9) -0.07459(18) 0.0184(5) Uani 1 1 d . . . C38 C 0.7226(2) 0.09190(9) 0.0162(2) 0.0289(6) Uani 1 1 d . . . H38 H 0.7176 0.0713 0.0779 0.035 Uiso 1 1 calc R . . C39 C 0.6904(3) 0.14303(10) 0.0198(2) 0.0409(7) Uani 1 1 d . . . H39 H 0.6621 0.1572 0.0831 0.049 Uiso 1 1 calc R . . C40 C 0.6996(3) 0.17326(11) -0.0686(3) 0.0436(8) Uani 1 1 d . . . H40 H 0.6776 0.2084 -0.0666 0.052 Uiso 1 1 calc R . . C41 C 0.7405(3) 0.15251(11) -0.1599(2) 0.0412(7) Uani 1 1 d . . . H41 H 0.7483 0.1736 -0.2205 0.049 Uiso 1 1 calc R . . C42 C 0.7703(2) 0.10142(10) -0.1641(2) 0.0298(6) Uani 1 1 d . . . H42 H 0.7970 0.0872 -0.2278 0.036 Uiso 1 1 calc R . . Pd2 Pd 0.226638(13) 0.285470(6) 0.684895(13) 0.01539(4) Uani 1 1 d . . . Cl3 Cl 0.40557(4) 0.28033(2) 0.78784(4) 0.02230(12) Uani 1 1 d . . . Cl4 Cl 0.12179(5) 0.30341(2) 0.83640(4) 0.02257(13) Uani 1 1 d . . . P3 P 0.34574(5) 0.26690(2) 0.55177(5) 0.01594(12) Uani 1 1 d . . . P4 P 0.05397(4) 0.28359(2) 0.58522(4) 0.01504(11) Uani 1 1 d . . . N3 N 0.28587(16) 0.25982(7) 0.42829(14) 0.0184(4) Uani 1 1 d . B . N4 N 0.05649(14) 0.31729(7) 0.47341(14) 0.0156(4) Uani 1 1 d . . . C43 C 0.24268(19) 0.30689(9) 0.37677(18) 0.0186(5) Uani 1 1 d . . . H43A H 0.1951 0.2975 0.3119 0.022 Uiso 1 1 calc R . . H43B H 0.3114 0.3270 0.3547 0.022 Uiso 1 1 calc R . . C44 C 0.16859(18) 0.34065(9) 0.44450(18) 0.0166(5) Uani 1 1 d . . . H44A H 0.2153 0.3494 0.5102 0.020 Uiso 1 1 calc R . . H44B H 0.1511 0.3730 0.4058 0.020 Uiso 1 1 calc R . . C45 C 0.3082(2) 0.21656(9) 0.35370(18) 0.0216(5) Uani 1 1 d . . . H45 H 0.3530 0.1906 0.3978 0.026 Uiso 1 1 calc R A 1 C46 C -0.05156(19) 0.33278(9) 0.40850(18) 0.0193(5) Uani 1 1 d . . . H46 H -0.1194 0.3137 0.4374 0.023 Uiso 1 1 calc R . . C47 C 0.1932(2) 0.19034(11) 0.3209(2) 0.0389(7) Uani 1 1 d . B . H47A H 0.1629 0.1721 0.3818 0.058 Uiso 1 1 calc R . . H47B H 0.2066 0.1658 0.2640 0.058 Uiso 1 1 calc R . . H47C H 0.1354 0.2161 0.2957 0.058 Uiso 1 1 calc R . . C48 C -0.0785(2) 0.38944(9) 0.4197(2) 0.0260(6) Uani 1 1 d . . . H48A H -0.0960 0.3969 0.4933 0.039 Uiso 1 1 calc R . . H48B H -0.1470 0.3984 0.3730 0.039 Uiso 1 1 calc R . . H48C H -0.0100 0.4096 0.4000 0.039 Uiso 1 1 calc R . . C49A C 0.3875(8) 0.2300(4) 0.2688(7) 0.016(3) Uiso 0.393(9) 1 d P B 1 C50A C 0.5028(6) 0.2157(3) 0.2773(6) 0.0249(18) Uiso 0.393(9) 1 d P B 1 H50A H 0.5300 0.1945 0.3346 0.030 Uiso 0.393(9) 1 calc PR B 1 C51A C 0.5809(8) 0.2316(4) 0.2031(7) 0.037(2) Uiso 0.393(9) 1 d P B 1 H51A H 0.6627 0.2239 0.2121 0.044 Uiso 0.393(9) 1 calc PR B 1 C52A C 0.5376(8) 0.2590(3) 0.1154(9) 0.034(2) Uiso 0.393(9) 1 d P B 1 H52A H 0.5932 0.2711 0.0673 0.041 Uiso 0.393(9) 1 calc PR B 1 C53A C 0.4225(9) 0.2698(3) 0.0931(6) 0.031(2) Uiso 0.393(9) 1 d P B 1 H53A H 0.3947 0.2846 0.0279 0.037 Uiso 0.393(9) 1 calc PR B 1 C54A C 0.3465(8) 0.2572(3) 0.1753(7) 0.030(2) Uiso 0.393(9) 1 d P B 1 H54A H 0.2658 0.2671 0.1683 0.036 Uiso 0.393(9) 1 calc PR B 1 C49 C 0.3706(5) 0.2351(2) 0.2535(5) 0.0190(18) Uiso 0.607(9) 1 d P B 2 C50 C 0.4953(4) 0.2325(2) 0.2527(4) 0.0211(12) Uiso 0.607(9) 1 d P B 2 H50 H 0.5388 0.2198 0.3133 0.025 Uiso 0.607(9) 1 calc PR B 2 C51 C 0.5558(4) 0.2481(2) 0.1644(5) 0.0260(13) Uiso 0.607(9) 1 d P B 2 H51 H 0.6393 0.2454 0.1630 0.031 Uiso 0.607(9) 1 calc PR B 2 C52 C 0.4900(6) 0.26739(18) 0.0804(4) 0.0296(14) Uiso 0.607(9) 1 d P B 2 H52 H 0.5294 0.2797 0.0207 0.036 Uiso 0.607(9) 1 calc PR B 2 C53 C 0.3666(5) 0.26972(17) 0.0788(4) 0.0302(14) Uiso 0.607(9) 1 d P B 2 H53 H 0.3229 0.2828 0.0186 0.036 Uiso 0.607(9) 1 calc PR B 2 C54 C 0.3094(5) 0.25266(19) 0.1660(4) 0.0255(13) Uiso 0.607(9) 1 d P B 2 H54 H 0.2256 0.2532 0.1649 0.031 Uiso 0.607(9) 1 calc PR B 2 C55 C -0.04602(19) 0.31742(9) 0.29206(19) 0.0210(5) Uani 1 1 d . . . C56 C 0.0228(2) 0.34490(10) 0.2219(2) 0.0252(6) Uani 1 1 d . . . H56 H 0.0645 0.3746 0.2459 0.030 Uiso 1 1 calc R . . C57 C 0.0302(2) 0.32897(11) 0.1185(2) 0.0333(7) Uani 1 1 d . . . H57 H 0.0789 0.3474 0.0727 0.040 Uiso 1 1 calc R . . C58 C -0.0313(2) 0.28712(12) 0.0803(2) 0.0364(6) Uani 1 1 d . . . H58 H -0.0243 0.2762 0.0092 0.044 Uiso 1 1 calc R . . C59 C -0.1039(2) 0.26091(11) 0.1468(2) 0.0350(7) Uani 1 1 d . . . H59 H -0.1487 0.2324 0.1210 0.042 Uiso 1 1 calc R . . C60 C -0.11072(19) 0.27663(10) 0.25175(19) 0.0271(6) Uani 1 1 d . . . H60 H -0.1614 0.2587 0.2967 0.033 Uiso 1 1 calc R . . C61 C 0.45400(18) 0.31775(9) 0.54058(18) 0.0174(5) Uani 1 1 d . . . C62 C 0.4473(2) 0.36265(9) 0.59878(19) 0.0228(5) Uani 1 1 d . . . H62 H 0.3889 0.3661 0.6498 0.027 Uiso 1 1 calc R . . C63 C 0.5253(2) 0.40258(10) 0.5828(2) 0.0297(6) Uani 1 1 d . . . H63 H 0.5189 0.4336 0.6217 0.036 Uiso 1 1 calc R . . C64 C 0.6124(2) 0.39756(10) 0.5107(2) 0.0315(6) Uani 1 1 d . . . H64 H 0.6680 0.4244 0.5023 0.038 Uiso 1 1 calc R . . C65 C 0.6184(2) 0.35377(10) 0.4512(2) 0.0260(6) Uani 1 1 d . . . H65 H 0.6775 0.3505 0.4008 0.031 Uiso 1 1 calc R . . C66 C 0.53862(19) 0.31418(10) 0.46405(19) 0.0226(5) Uani 1 1 d . . . H66 H 0.5415 0.2845 0.4206 0.027 Uiso 1 1 calc R . . C67 C 0.4197(2) 0.20619(9) 0.57803(18) 0.0197(5) Uani 1 1 d . . . C68 C 0.5389(2) 0.19791(10) 0.56623(19) 0.0258(6) Uani 1 1 d . . . H68 H 0.5883 0.2253 0.5461 0.031 Uiso 1 1 calc R . . C69 C 0.5864(2) 0.14932(11) 0.5840(2) 0.0350(7) Uani 1 1 d . . . H69 H 0.6679 0.1435 0.5743 0.042 Uiso 1 1 calc R . . C70 C 0.5165(3) 0.10969(11) 0.6153(2) 0.0370(7) Uani 1 1 d . . . H70 H 0.5496 0.0766 0.6270 0.044 Uiso 1 1 calc R . . C71 C 0.3985(2) 0.11790(10) 0.6297(2) 0.0358(7) Uani 1 1 d . . . H71 H 0.3505 0.0906 0.6529 0.043 Uiso 1 1 calc R . . C72 C 0.3496(2) 0.16561(9) 0.6105(2) 0.0290(6) Uani 1 1 d . . . H72 H 0.2677 0.1709 0.6194 0.035 Uiso 1 1 calc R . . C73 C 0.01845(19) 0.21630(9) 0.56386(18) 0.0179(5) Uani 1 1 d . . . C74 C 0.0416(2) 0.18332(10) 0.6487(2) 0.0243(6) Uani 1 1 d . . . H74 H 0.0831 0.1956 0.7107 0.029 Uiso 1 1 calc R . . C75 C 0.0049(2) 0.13283(10) 0.6440(2) 0.0312(6) Uani 1 1 d . . . H75 H 0.0224 0.1105 0.7019 0.037 Uiso 1 1 calc R . . C76 C -0.0569(2) 0.11502(10) 0.5555(2) 0.0298(6) Uani 1 1 d . . . H76 H -0.0833 0.0804 0.5526 0.036 Uiso 1 1 calc R . . C77 C -0.0807(2) 0.14725(10) 0.4711(2) 0.0308(6) Uani 1 1 d . . . H77 H -0.1232 0.1348 0.4097 0.037 Uiso 1 1 calc R . . C78 C -0.0432(2) 0.19775(9) 0.47469(19) 0.0239(5) Uani 1 1 d . . . H78 H -0.0597 0.2197 0.4159 0.029 Uiso 1 1 calc R . . C79 C -0.07849(18) 0.30510(9) 0.64786(17) 0.0178(5) Uani 1 1 d . . . C80 C -0.0860(2) 0.35554(10) 0.6818(2) 0.0273(6) Uani 1 1 d . . . H80 H -0.0216 0.3782 0.6729 0.033 Uiso 1 1 calc R . . C81 C -0.1853(2) 0.37308(11) 0.7280(2) 0.0348(7) Uani 1 1 d . . . H81 H -0.1901 0.4079 0.7492 0.042 Uiso 1 1 calc R . . C82 C -0.2790(2) 0.33987(11) 0.74385(19) 0.0309(6) Uani 1 1 d . . . H82 H -0.3474 0.3519 0.7769 0.037 Uiso 1 1 calc R . . C83 C -0.27241(19) 0.29023(11) 0.71190(18) 0.0261(5) Uani 1 1 d . . . H83 H -0.3363 0.2675 0.7225 0.031 Uiso 1 1 calc R . . C84 C -0.17271(19) 0.27269(9) 0.66384(17) 0.0214(6) Uani 1 1 d . . . H84 H -0.1690 0.2380 0.6416 0.026 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 0.01479(8) 0.01666(9) 0.01241(8) -0.00079(8) 0.00033(6) -0.00027(7) Cl1 0.0190(3) 0.0297(4) 0.0158(3) -0.0001(2) 0.0038(2) -0.0015(2) Cl2 0.0225(3) 0.0326(4) 0.0151(3) -0.0030(2) -0.0027(2) -0.0010(2) P1 0.0146(3) 0.0169(3) 0.0137(3) 0.0001(2) 0.0003(2) -0.0028(2) P2 0.0143(2) 0.0143(3) 0.0145(3) 0.0005(3) -0.0002(2) 0.0002(3) N1 0.0191(9) 0.0163(10) 0.0124(10) 0.0002(8) 0.0003(7) -0.0047(8) N2 0.0120(9) 0.0194(11) 0.0165(10) 0.0033(8) 0.0009(7) 0.0015(7) C1 0.0181(11) 0.0202(12) 0.0160(12) 0.0031(10) -0.0025(9) -0.0022(9) C2 0.0169(11) 0.0157(13) 0.0147(12) 0.0030(10) -0.0005(9) -0.0007(9) C3 0.0286(13) 0.0132(12) 0.0127(12) -0.0019(9) -0.0024(9) -0.0062(10) C4 0.0148(11) 0.0201(13) 0.0238(13) 0.0074(10) 0.0024(9) 0.0008(9) C5 0.0351(14) 0.0274(15) 0.0218(14) -0.0040(11) -0.0021(11) 0.0056(11) C6 0.0207(12) 0.0249(14) 0.0357(15) 0.0056(12) -0.0004(11) -0.0065(10) C7 0.0236(12) 0.0218(13) 0.0176(13) -0.0070(10) -0.0032(9) 0.0005(10) C8 0.0416(15) 0.0284(15) 0.0171(13) -0.0026(11) -0.0008(11) -0.0030(12) C9 0.066(2) 0.0323(16) 0.0227(15) -0.0035(12) -0.0051(13) 0.0021(14) C10 0.068(2) 0.0371(18) 0.0302(17) -0.0060(14) -0.0148(15) 0.0208(15) C11 0.0336(16) 0.052(2) 0.053(2) -0.0264(17) -0.0230(15) 0.0188(14) C12 0.0291(14) 0.0440(18) 0.0284(15) -0.0192(13) -0.0019(11) -0.0017(12) C13 0.0172(11) 0.0293(14) 0.0196(13) 0.0054(11) 0.0039(9) -0.0054(10) C14 0.0282(13) 0.0338(16) 0.0282(15) 0.0018(11) 0.0073(11) -0.0019(11) C15 0.0431(17) 0.0430(18) 0.0363(18) -0.0095(14) 0.0181(14) -0.0060(14) C16 0.0487(17) 0.062(2) 0.0239(15) -0.0036(15) 0.0048(13) -0.0245(16) C17 0.0322(15) 0.057(2) 0.0206(15) 0.0109(14) 0.0006(12) -0.0117(14) C18 0.0228(13) 0.0372(17) 0.0279(15) 0.0123(12) 0.0044(11) -0.0045(11) C19 0.0301(13) 0.0200(14) 0.0100(12) -0.0014(10) 0.0012(10) -0.0085(10) C20 0.0344(15) 0.0338(16) 0.0217(14) 0.0002(12) 0.0050(11) -0.0111(12) C21 0.0478(19) 0.051(2) 0.0379(19) -0.0011(15) 0.0086(14) -0.0290(16) C22 0.082(2) 0.0327(19) 0.0332(18) 0.0072(14) -0.0004(16) -0.0302(18) C23 0.069(2) 0.0256(16) 0.0254(16) 0.0068(12) -0.0050(14) -0.0083(14) C24 0.0386(15) 0.0241(15) 0.0209(14) 0.0028(11) -0.0026(11) -0.0038(12) C25 0.0160(11) 0.0195(13) 0.0177(12) 0.0030(10) 0.0030(9) -0.0039(9) C26 0.0195(12) 0.0299(15) 0.0212(14) -0.0041(11) 0.0009(10) 0.0007(10) C27 0.0191(12) 0.0364(16) 0.0248(14) 0.0006(12) -0.0005(10) 0.0032(11) C28 0.0201(12) 0.0257(14) 0.0364(15) 0.0052(12) 0.0044(11) 0.0042(10) C29 0.0267(13) 0.0163(13) 0.0342(15) -0.0008(11) 0.0021(11) -0.0006(10) C30 0.0185(12) 0.0217(14) 0.0248(14) 0.0016(11) -0.0011(10) -0.0035(10) C31 0.0148(11) 0.0235(13) 0.0163(12) 0.0017(10) 0.0011(9) -0.0003(9) C32 0.0184(12) 0.0252(14) 0.0287(14) -0.0073(11) 0.0015(10) 0.0011(10) C33 0.0273(13) 0.0345(16) 0.0315(15) -0.0146(12) 0.0030(11) -0.0054(11) C34 0.0195(12) 0.0460(18) 0.0245(14) -0.0120(13) 0.0003(10) -0.0079(12) C35 0.0159(11) 0.047(2) 0.0240(13) 0.0015(13) -0.0001(10) 0.0043(11) C36 0.0221(11) 0.0262(15) 0.0176(12) -0.0002(11) -0.0029(9) 0.0008(10) C37 0.0166(11) 0.0161(13) 0.0221(13) 0.0003(10) -0.0023(9) -0.0006(9) C38 0.0406(15) 0.0200(14) 0.0263(14) -0.0009(11) 0.0030(11) -0.0005(11) C39 0.062(2) 0.0245(16) 0.0370(18) -0.0091(13) 0.0087(14) 0.0085(13) C40 0.0552(19) 0.0171(15) 0.057(2) -0.0060(14) -0.0089(16) 0.0078(13) C41 0.062(2) 0.0235(16) 0.0379(18) 0.0124(14) -0.0030(15) 0.0050(14) C42 0.0412(16) 0.0212(15) 0.0274(15) 0.0068(12) 0.0061(12) 0.0035(11) Pd2 0.01496(8) 0.01623(9) 0.01511(8) -0.00080(8) 0.00232(6) -0.00134(7) Cl3 0.0183(3) 0.0287(3) 0.0198(3) -0.0004(3) -0.0005(2) -0.0018(2) Cl4 0.0230(3) 0.0270(3) 0.0181(3) -0.0031(2) 0.0056(2) -0.0024(2) P3 0.0145(3) 0.0163(3) 0.0172(3) 0.0000(2) 0.0028(2) 0.0008(2) P4 0.0147(2) 0.0144(3) 0.0163(3) -0.0002(3) 0.0031(2) -0.0005(3) N3 0.0201(10) 0.0169(10) 0.0182(10) -0.0011(8) 0.0010(8) 0.0038(8) N4 0.0125(9) 0.0163(10) 0.0181(10) 0.0046(8) 0.0011(7) -0.0006(7) C43 0.0153(11) 0.0212(12) 0.0197(13) 0.0027(10) 0.0037(9) 0.0039(9) C44 0.0139(11) 0.0156(12) 0.0206(13) 0.0003(10) 0.0025(9) -0.0016(9) C45 0.0260(12) 0.0194(13) 0.0194(13) -0.0006(10) 0.0025(10) 0.0063(10) C46 0.0140(11) 0.0192(13) 0.0247(13) 0.0046(10) 0.0009(9) 0.0014(9) C47 0.0388(16) 0.0325(17) 0.0466(18) -0.0163(14) 0.0140(13) -0.0112(12) C48 0.0234(12) 0.0215(14) 0.0336(15) 0.0063(11) 0.0067(11) 0.0056(10) C55 0.0168(12) 0.0230(14) 0.0229(13) 0.0076(11) -0.0010(9) 0.0054(9) C56 0.0203(12) 0.0294(15) 0.0257(15) 0.0122(12) -0.0013(10) 0.0024(10) C57 0.0286(14) 0.0431(18) 0.0290(16) 0.0176(14) 0.0086(12) 0.0139(13) C58 0.0387(14) 0.0455(17) 0.0250(13) 0.0011(15) 0.0020(11) 0.0143(15) C59 0.0364(15) 0.0395(17) 0.0287(15) -0.0004(13) -0.0039(12) 0.0012(12) C60 0.0233(12) 0.0310(16) 0.0268(13) 0.0067(12) -0.0005(10) 0.0008(11) C61 0.0138(11) 0.0190(13) 0.0191(13) 0.0042(10) -0.0011(9) 0.0009(9) C62 0.0221(12) 0.0197(14) 0.0268(14) 0.0016(11) 0.0020(10) -0.0001(10) C63 0.0311(14) 0.0212(14) 0.0363(16) 0.0006(12) -0.0030(12) -0.0022(11) C64 0.0238(13) 0.0280(15) 0.0422(17) 0.0130(13) -0.0027(12) -0.0068(11) C65 0.0164(12) 0.0310(15) 0.0308(15) 0.0083(12) 0.0032(10) -0.0001(10) C66 0.0185(12) 0.0261(14) 0.0233(14) 0.0014(11) 0.0016(10) 0.0011(10) C67 0.0250(13) 0.0178(13) 0.0161(12) -0.0009(10) -0.0014(10) 0.0019(10) C68 0.0260(13) 0.0270(15) 0.0239(14) 0.0024(11) -0.0027(10) 0.0047(11) C69 0.0318(15) 0.0397(17) 0.0331(16) 0.0008(13) -0.0021(12) 0.0153(13) C70 0.0549(18) 0.0230(16) 0.0325(17) 0.0030(13) -0.0050(13) 0.0175(13) C71 0.0503(18) 0.0219(15) 0.0351(16) 0.0027(12) 0.0012(13) -0.0010(13) C72 0.0314(14) 0.0227(14) 0.0328(15) 0.0021(12) 0.0025(11) 0.0009(11) C73 0.0170(11) 0.0153(12) 0.0218(13) -0.0018(10) 0.0055(9) -0.0004(9) C74 0.0234(13) 0.0233(15) 0.0262(14) 0.0024(12) 0.0001(10) -0.0013(10) C75 0.0327(14) 0.0221(15) 0.0391(17) 0.0127(12) 0.0067(12) 0.0003(11) C76 0.0368(15) 0.0145(13) 0.0394(17) -0.0036(12) 0.0160(12) -0.0060(11) C77 0.0354(15) 0.0300(15) 0.0274(15) -0.0113(12) 0.0051(11) -0.0087(12) C78 0.0293(13) 0.0215(14) 0.0210(14) -0.0005(11) 0.0026(10) -0.0024(10) C79 0.0144(11) 0.0237(13) 0.0150(12) -0.0031(10) -0.0015(9) 0.0022(9) C80 0.0181(12) 0.0312(16) 0.0327(15) -0.0067(12) 0.0009(11) -0.0037(10) C81 0.0268(14) 0.0376(17) 0.0398(17) -0.0195(13) 0.0002(12) 0.0050(12) C82 0.0187(12) 0.0512(19) 0.0231(14) -0.0110(13) 0.0041(10) 0.0031(12) C83 0.0175(11) 0.0357(16) 0.0254(13) -0.0005(13) 0.0046(9) -0.0016(11) C84 0.0211(12) 0.0265(15) 0.0168(12) -0.0004(10) 0.0028(9) 0.0019(10) _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 P2 2.2548(6) . ? Pd1 P1 2.2681(6) . ? Pd1 Cl2 2.3488(6) . ? Pd1 Cl1 2.3507(5) . ? P1 N1 1.6811(18) . ? P1 C19 1.808(2) . ? P1 C25 1.812(2) . ? P2 N2 1.6590(19) . ? P2 C31 1.812(2) . ? P2 C37 1.818(2) . ? N1 C1 1.460(3) . ? N1 C3 1.499(3) . ? N2 C2 1.470(3) . ? N2 C4 1.504(3) . ? C1 C2 1.506(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C5 1.514(3) . ? C3 C7 1.518(3) . ? C3 H3 1.0000 . ? C4 C6 1.524(3) . ? C4 C13 1.524(3) . ? C4 H4 1.0000 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C12 1.380(3) . ? C7 C8 1.397(3) . ? C8 C9 1.376(4) . ? C8 H8 0.9500 . ? C9 C10 1.356(4) . ? C9 H9 0.9500 . ? C10 C11 1.376(4) . ? C10 H10 0.9500 . ? C11 C12 1.398(4) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.385(3) . ? C13 C18 1.391(3) . ? C14 C15 1.392(4) . ? C14 H14 0.9500 . ? C15 C16 1.375(4) . ? C15 H15 0.9500 . ? C16 C17 1.370(4) . ? C16 H16 0.9500 . ? C17 C18 1.377(4) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.373(3) . ? C19 C24 1.387(4) . ? C20 C21 1.389(4) . ? C20 H20 0.9500 . ? C21 C22 1.361(4) . ? C21 H21 0.9500 . ? C22 C23 1.376(4) . ? C22 H22 0.9500 . ? C23 C24 1.379(4) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.384(3) . ? C25 C30 1.385(3) . ? C26 C27 1.388(3) . ? C26 H26 0.9500 . ? C27 C28 1.368(4) . ? C27 H27 0.9500 . ? C28 C29 1.378(3) . ? C28 H28 0.9500 . ? C29 C30 1.381(3) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.384(3) . ? C31 C36 1.393(3) . ? C32 C33 1.384(3) . ? C32 H32 0.9500 . ? C33 C34 1.381(4) . ? C33 H33 0.9500 . ? C34 C35 1.368(4) . ? C34 H34 0.9500 . ? C35 C36 1.387(3) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.367(3) . ? C37 C42 1.395(3) . ? C38 C39 1.384(4) . ? C38 H38 0.9500 . ? C39 C40 1.375(4) . ? C39 H39 0.9500 . ? C40 C41 1.376(4) . ? C40 H40 0.9500 . ? C41 C42 1.376(4) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? Pd2 P3 2.2594(6) . ? Pd2 P4 2.2758(6) . ? Pd2 Cl4 2.3483(6) . ? Pd2 Cl3 2.3594(6) . ? P3 N3 1.6810(19) . ? P3 C67 1.814(2) . ? P3 C61 1.817(2) . ? P4 N4 1.6651(19) . ? P4 C73 1.818(2) . ? P4 C79 1.819(2) . ? N3 C43 1.463(3) . ? N3 C45 1.499(3) . ? N4 C44 1.471(3) . ? N4 C46 1.496(3) . ? C43 C44 1.511(3) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C49A 1.475(9) . ? C45 C47 1.512(3) . ? C45 C49 1.557(6) . ? C45 H45 1.0000 . ? C46 C48 1.517(3) . ? C46 C55 1.529(3) . ? C46 H46 1.0000 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49A C50A 1.358(11) . ? C49A C54A 1.435(12) . ? C50A C51A 1.383(10) . ? C50A H50A 0.9500 . ? C51A C52A 1.389(12) . ? C51A H51A 0.9500 . ? C52A C53A 1.351(11) . ? C52A H52A 0.9500 . ? C53A C54A 1.420(11) . ? C53A H53A 0.9500 . ? C54A H54A 0.9500 . ? C49 C54 1.355(8) . ? C49 C50 1.416(7) . ? C50 C51 1.397(7) . ? C50 H50 0.9500 . ? C51 C52 1.364(7) . ? C51 H51 0.9500 . ? C52 C53 1.399(7) . ? C52 H52 0.9500 . ? C53 C54 1.379(7) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C60 1.376(3) . ? C55 C56 1.406(3) . ? C56 C57 1.377(4) . ? C56 H56 0.9500 . ? C57 C58 1.370(4) . ? C57 H57 0.9500 . ? C58 C59 1.383(4) . ? C58 H58 0.9500 . ? C59 C60 1.394(3) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C62 1.387(3) . ? C61 C66 1.397(3) . ? C62 C63 1.387(3) . ? C62 H62 0.9500 . ? C63 C64 1.382(4) . ? C63 H63 0.9500 . ? C64 C65 1.371(4) . ? C64 H64 0.9500 . ? C65 C66 1.387(3) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C68 1.384(3) . ? C67 C72 1.397(3) . ? C68 C69 1.390(4) . ? C68 H68 0.9500 . ? C69 C70 1.372(4) . ? C69 H69 0.9500 . ? C70 C71 1.375(4) . ? C70 H70 0.9500 . ? C71 C72 1.379(4) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 C78 1.384(3) . ? C73 C74 1.390(3) . ? C74 C75 1.381(3) . ? C74 H74 0.9500 . ? C75 C76 1.371(4) . ? C75 H75 0.9500 . ? C76 C77 1.375(4) . ? C76 H76 0.9500 . ? C77 C78 1.384(3) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C79 C84 1.384(3) . ? C79 C80 1.388(3) . ? C80 C81 1.370(3) . ? C80 H80 0.9500 . ? C81 C82 1.393(4) . ? C81 H81 0.9500 . ? C82 C83 1.359(4) . ? C82 H82 0.9500 . ? C83 C84 1.386(3) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? 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 P2 Pd1 P1 96.74(2) . . ? P2 Pd1 Cl2 89.52(2) . . ? P1 Pd1 Cl2 173.41(2) . . ? P2 Pd1 Cl1 173.67(2) . . ? P1 Pd1 Cl1 83.36(2) . . ? Cl2 Pd1 Cl1 90.19(2) . . ? N1 P1 C19 102.61(10) . . ? N1 P1 C25 105.66(10) . . ? C19 P1 C25 109.03(11) . . ? N1 P1 Pd1 120.84(6) . . ? C19 P1 Pd1 108.77(8) . . ? C25 P1 Pd1 109.36(8) . . ? N2 P2 C31 103.94(10) . . ? N2 P2 C37 112.30(10) . . ? C31 P2 C37 101.82(10) . . ? N2 P2 Pd1 115.31(6) . . ? C31 P2 Pd1 118.76(7) . . ? C37 P2 Pd1 104.06(7) . . ? C1 N1 C3 113.92(17) . . ? C1 N1 P1 116.56(14) . . ? C3 N1 P1 125.81(14) . . ? C2 N2 C4 116.04(17) . . ? C2 N2 P2 119.39(14) . . ? C4 N2 P2 123.21(14) . . ? N1 C1 C2 115.35(18) . . ? N1 C1 H1A 108.4 . . ? C2 C1 H1A 108.4 . . ? N1 C1 H1B 108.4 . . ? C2 C1 H1B 108.4 . . ? H1A C1 H1B 107.5 . . ? N2 C2 C1 113.89(18) . . ? N2 C2 H2A 108.8 . . ? C1 C2 H2A 108.8 . . ? N2 C2 H2B 108.8 . . ? C1 C2 H2B 108.8 . . ? H2A C2 H2B 107.7 . . ? N1 C3 C5 110.22(18) . . ? N1 C3 C7 114.39(18) . . ? C5 C3 C7 112.23(19) . . ? N1 C3 H3 106.5 . . ? C5 C3 H3 106.5 . . ? C7 C3 H3 106.5 . . ? N2 C4 C6 111.53(18) . . ? N2 C4 C13 112.23(18) . . ? C6 C4 C13 111.7(2) . . ? N2 C4 H4 107.0 . . ? C6 C4 H4 107.0 . . ? C13 C4 H4 107.0 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C12 C7 C8 117.2(2) . . ? C12 C7 C3 121.3(2) . . ? C8 C7 C3 121.3(2) . . ? C9 C8 C7 121.7(3) . . ? C9 C8 H8 119.1 . . ? C7 C8 H8 119.1 . . ? C10 C9 C8 119.9(3) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C9 C10 C11 120.6(3) . . ? C9 C10 H10 119.7 . . ? C11 C10 H10 119.7 . . ? C10 C11 C12 119.3(3) . . ? C10 C11 H11 120.4 . . ? C12 C11 H11 120.4 . . ? C7 C12 C11 121.2(3) . . ? C7 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? C14 C13 C18 117.5(2) . . ? C14 C13 C4 120.3(2) . . ? C18 C13 C4 122.2(2) . . ? C13 C14 C15 121.2(3) . . ? C13 C14 H14 119.4 . . ? C15 C14 H14 119.4 . . ? C16 C15 C14 119.8(3) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C17 C16 C15 119.7(3) . . ? C17 C16 H16 120.2 . . ? C15 C16 H16 120.2 . . ? C16 C17 C18 120.5(3) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C17 C18 C13 121.2(3) . . ? C17 C18 H18 119.4 . . ? C13 C18 H18 119.4 . . ? C20 C19 C24 119.7(2) . . ? C20 C19 P1 123.2(2) . . ? C24 C19 P1 117.06(18) . . ? C19 C20 C21 119.4(3) . . ? C19 C20 H20 120.3 . . ? C21 C20 H20 120.3 . . ? C22 C21 C20 120.7(3) . . ? C22 C21 H21 119.6 . . ? C20 C21 H21 119.6 . . ? C21 C22 C23 120.3(3) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C22 C23 C24 119.4(3) . . ? C22 C23 H23 120.3 . . ? C24 C23 H23 120.3 . . ? C23 C24 C19 120.4(3) . . ? C23 C24 H24 119.8 . . ? C19 C24 H24 119.8 . . ? C26 C25 C30 118.8(2) . . ? C26 C25 P1 119.43(18) . . ? C30 C25 P1 121.55(17) . . ? C25 C26 C27 120.2(2) . . ? C25 C26 H26 119.9 . . ? C27 C26 H26 119.9 . . ? C28 C27 C26 120.5(2) . . ? C28 C27 H27 119.7 . . ? C26 C27 H27 119.7 . . ? C27 C28 C29 119.6(2) . . ? C27 C28 H28 120.2 . . ? C29 C28 H28 120.2 . . ? C28 C29 C30 120.2(2) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C29 C30 C25 120.5(2) . . ? C29 C30 H30 119.7 . . ? C25 C30 H30 119.7 . . ? C32 C31 C36 118.5(2) . . ? C32 C31 P2 119.26(17) . . ? C36 C31 P2 122.15(18) . . ? C33 C32 C31 120.8(2) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C34 C33 C32 119.8(2) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C35 C34 C33 120.3(2) . . ? C35 C34 H34 119.8 . . ? C33 C34 H34 119.8 . . ? C34 C35 C36 120.0(2) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C35 C36 C31 120.6(2) . . ? C35 C36 H36 119.7 . . ? C31 C36 H36 119.7 . . ? C38 C37 C42 119.0(2) . . ? C38 C37 P2 123.51(19) . . ? C42 C37 P2 117.40(18) . . ? C37 C38 C39 121.1(2) . . ? C37 C38 H38 119.5 . . ? C39 C38 H38 119.5 . . ? C40 C39 C38 119.7(3) . . ? C40 C39 H39 120.2 . . ? C38 C39 H39 120.2 . . ? C39 C40 C41 119.9(3) . . ? C39 C40 H40 120.1 . . ? C41 C40 H40 120.1 . . ? C40 C41 C42 120.4(3) . . ? C40 C41 H41 119.8 . . ? C42 C41 H41 119.8 . . ? C41 C42 C37 120.0(3) . . ? C41 C42 H42 120.0 . . ? C37 C42 H42 120.0 . . ? P3 Pd2 P4 96.44(2) . . ? P3 Pd2 Cl4 173.47(2) . . ? P4 Pd2 Cl4 89.99(2) . . ? P3 Pd2 Cl3 82.51(2) . . ? P4 Pd2 Cl3 175.51(2) . . ? Cl4 Pd2 Cl3 90.99(2) . . ? N3 P3 C67 103.66(10) . . ? N3 P3 C61 104.58(10) . . ? C67 P3 C61 110.09(10) . . ? N3 P3 Pd2 119.05(7) . . ? C67 P3 Pd2 109.77(8) . . ? C61 P3 Pd2 109.36(8) . . ? N4 P4 C73 113.35(10) . . ? N4 P4 C79 104.76(10) . . ? C73 P4 C79 100.41(10) . . ? N4 P4 Pd2 114.11(6) . . ? C73 P4 Pd2 106.34(8) . . ? C79 P4 Pd2 117.27(7) . . ? C43 N3 C45 114.51(17) . . ? C43 N3 P3 115.61(14) . . ? C45 N3 P3 126.39(15) . . ? C44 N4 C46 116.48(17) . . ? C44 N4 P4 118.67(14) . . ? C46 N4 P4 124.08(14) . . ? N3 C43 C44 114.86(18) . . ? N3 C43 H43A 108.6 . . ? C44 C43 H43A 108.6 . . ? N3 C43 H43B 108.6 . . ? C44 C43 H43B 108.6 . . ? H43A C43 H43B 107.5 . . ? N4 C44 C43 114.18(18) . . ? N4 C44 H44A 108.7 . . ? C43 C44 H44A 108.7 . . ? N4 C44 H44B 108.7 . . ? C43 C44 H44B 108.7 . . ? H44A C44 H44B 107.6 . . ? C49A C45 N3 113.9(4) . . ? C49A C45 C47 117.1(4) . . ? N3 C45 C47 110.08(19) . . ? N3 C45 C49 112.0(3) . . ? C47 C45 C49 109.7(3) . . ? C49A C45 H45 104.8 . . ? N3 C45 H45 104.8 . . ? C47 C45 H45 104.8 . . ? C49 C45 H45 115.1 . . ? N4 C46 C48 112.05(19) . . ? N4 C46 C55 112.71(18) . . ? C48 C46 C55 111.26(19) . . ? N4 C46 H46 106.8 . . ? C48 C46 H46 106.8 . . ? C55 C46 H46 106.8 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C50A C49A C54A 118.3(8) . . ? C50A C49A C45 119.6(7) . . ? C54A C49A C45 122.1(7) . . ? C49A C50A C51A 120.5(8) . . ? C49A C50A H50A 119.7 . . ? C51A C50A H50A 119.7 . . ? C50A C51A C52A 118.8(8) . . ? C50A C51A H51A 120.6 . . ? C52A C51A H51A 120.6 . . ? C53A C52A C51A 125.1(8) . . ? C53A C52A H52A 117.5 . . ? C51A C52A H52A 117.5 . . ? C52A C53A C54A 114.4(8) . . ? C52A C53A H53A 122.8 . . ? C54A C53A H53A 122.8 . . ? C53A C54A C49A 122.2(8) . . ? C53A C54A H54A 118.9 . . ? C49A C54A H54A 118.9 . . ? C54 C49 C50 118.8(5) . . ? C54 C49 C45 122.2(5) . . ? C50 C49 C45 118.9(5) . . ? C51 C50 C49 121.3(5) . . ? C51 C50 H50 119.3 . . ? C49 C50 H50 119.3 . . ? C52 C51 C50 117.2(4) . . ? C52 C51 H51 121.4 . . ? C50 C51 H51 121.4 . . ? C51 C52 C53 122.4(5) . . ? C51 C52 H52 118.8 . . ? C53 C52 H52 118.8 . . ? C54 C53 C52 118.8(5) . . ? C54 C53 H53 120.6 . . ? C52 C53 H53 120.6 . . ? C49 C54 C53 121.3(5) . . ? C49 C54 H54 119.4 . . ? C53 C54 H54 119.4 . . ? C60 C55 C56 117.6(2) . . ? C60 C55 C46 120.9(2) . . ? C56 C55 C46 121.5(2) . . ? C57 C56 C55 120.4(3) . . ? C57 C56 H56 119.8 . . ? C55 C56 H56 119.8 . . ? C58 C57 C56 121.4(3) . . ? C58 C57 H57 119.3 . . ? C56 C57 H57 119.3 . . ? C57 C58 C59 119.2(2) . . ? C57 C58 H58 120.4 . . ? C59 C58 H58 120.4 . . ? C58 C59 C60 119.6(3) . . ? C58 C59 H59 120.2 . . ? C60 C59 H59 120.2 . . ? C55 C60 C59 121.8(2) . . ? C55 C60 H60 119.1 . . ? C59 C60 H60 119.1 . . ? C62 C61 C66 118.7(2) . . ? C62 C61 P3 121.36(16) . . ? C66 C61 P3 119.60(18) . . ? C61 C62 C63 120.3(2) . . ? C61 C62 H62 119.8 . . ? C63 C62 H62 119.8 . . ? C64 C63 C62 120.4(2) . . ? C64 C63 H63 119.8 . . ? C62 C63 H63 119.8 . . ? C65 C64 C63 119.8(2) . . ? C65 C64 H64 120.1 . . ? C63 C64 H64 120.1 . . ? C64 C65 C66 120.4(2) . . ? C64 C65 H65 119.8 . . ? C66 C65 H65 119.8 . . ? C65 C66 C61 120.3(2) . . ? C65 C66 H66 119.8 . . ? C61 C66 H66 119.8 . . ? C68 C67 C72 119.0(2) . . ? C68 C67 P3 124.16(19) . . ? C72 C67 P3 116.78(18) . . ? C67 C68 C69 119.8(2) . . ? C67 C68 H68 120.1 . . ? C69 C68 H68 120.1 . . ? C70 C69 C68 120.6(2) . . ? C70 C69 H69 119.7 . . ? C68 C69 H69 119.7 . . ? C69 C70 C71 120.0(2) . . ? C69 C70 H70 120.0 . . ? C71 C70 H70 120.0 . . ? C70 C71 C72 120.2(3) . . ? C70 C71 H71 119.9 . . ? C72 C71 H71 119.9 . . ? C71 C72 C67 120.4(2) . . ? C71 C72 H72 119.8 . . ? C67 C72 H72 119.8 . . ? C78 C73 C74 118.8(2) . . ? C78 C73 P4 123.90(19) . . ? C74 C73 P4 116.78(18) . . ? C75 C74 C73 120.7(2) . . ? C75 C74 H74 119.6 . . ? C73 C74 H74 119.6 . . ? C76 C75 C74 120.0(2) . . ? C76 C75 H75 120.0 . . ? C74 C75 H75 120.0 . . ? C75 C76 C77 119.9(2) . . ? C75 C76 H76 120.0 . . ? C77 C76 H76 120.0 . . ? C76 C77 C78 120.5(2) . . ? C76 C77 H77 119.7 . . ? C78 C77 H77 119.7 . . ? C73 C78 C77 120.1(2) . . ? C73 C78 H78 119.9 . . ? C77 C78 H78 119.9 . . ? C84 C79 C80 118.3(2) . . ? C84 C79 P4 122.26(18) . . ? C80 C79 P4 119.42(17) . . ? C81 C80 C79 120.8(2) . . ? C81 C80 H80 119.6 . . ? C79 C80 H80 119.6 . . ? C80 C81 C82 120.1(3) . . ? C80 C81 H81 120.0 . . ? C82 C81 H81 120.0 . . ? C83 C82 C81 119.7(2) . . ? C83 C82 H82 120.1 . . ? C81 C82 H82 120.1 . . ? C82 C83 C84 120.2(2) . . ? C82 C83 H83 119.9 . . ? C84 C83 H83 119.9 . . ? C79 C84 C83 120.9(2) . . ? C79 C84 H84 119.6 . . ? C83 C84 H84 119.6 . . ? 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 P2 Pd1 P1 N1 0.82(8) . . . . ? Cl1 Pd1 P1 N1 174.44(8) . . . . ? P2 Pd1 P1 C19 -117.32(8) . . . . ? Cl1 Pd1 P1 C19 56.31(8) . . . . ? P2 Pd1 P1 C25 123.71(8) . . . . ? Cl1 Pd1 P1 C25 -62.67(7) . . . . ? P1 Pd1 P2 N2 -44.50(8) . . . . ? Cl2 Pd1 P2 N2 137.57(8) . . . . ? P1 Pd1 P2 C31 -168.80(9) . . . . ? Cl2 Pd1 P2 C31 13.26(9) . . . . ? P1 Pd1 P2 C37 78.96(8) . . . . ? Cl2 Pd1 P2 C37 -98.98(8) . . . . ? C19 P1 N1 C1 -170.25(15) . . . . ? C25 P1 N1 C1 -56.07(17) . . . . ? Pd1 P1 N1 C1 68.57(16) . . . . ? C19 P1 N1 C3 -13.39(19) . . . . ? C25 P1 N1 C3 100.79(18) . . . . ? Pd1 P1 N1 C3 -134.57(15) . . . . ? C31 P2 N2 C2 133.22(17) . . . . ? C37 P2 N2 C2 -117.51(17) . . . . ? Pd1 P2 N2 C2 1.47(19) . . . . ? C31 P2 N2 C4 -32.94(19) . . . . ? C37 P2 N2 C4 76.33(19) . . . . ? Pd1 P2 N2 C4 -164.69(15) . . . . ? C3 N1 C1 C2 157.93(19) . . . . ? P1 N1 C1 C2 -42.5(2) . . . . ? C4 N2 C2 C1 -99.7(2) . . . . ? P2 N2 C2 C1 93.2(2) . . . . ? N1 C1 C2 N2 -66.1(2) . . . . ? C1 N1 C3 C5 -85.6(2) . . . . ? P1 N1 C3 C5 116.98(19) . . . . ? C1 N1 C3 C7 41.9(3) . . . . ? P1 N1 C3 C7 -115.45(19) . . . . ? C2 N2 C4 C6 -61.4(3) . . . . ? P2 N2 C4 C6 105.2(2) . . . . ? C2 N2 C4 C13 64.7(2) . . . . ? P2 N2 C4 C13 -128.70(18) . . . . ? N1 C3 C7 C12 101.1(3) . . . . ? C5 C3 C7 C12 -132.4(2) . . . . ? N1 C3 C7 C8 -84.3(3) . . . . ? C5 C3 C7 C8 42.3(3) . . . . ? C12 C7 C8 C9 -1.8(4) . . . . ? C3 C7 C8 C9 -176.6(2) . . . . ? C7 C8 C9 C10 1.4(4) . . . . ? C8 C9 C10 C11 -1.1(4) . . . . ? C9 C10 C11 C12 1.3(4) . . . . ? C8 C7 C12 C11 1.9(4) . . . . ? C3 C7 C12 C11 176.8(2) . . . . ? C10 C11 C12 C7 -1.7(4) . . . . ? N2 C4 C13 C14 102.5(2) . . . . ? C6 C4 C13 C14 -131.4(2) . . . . ? N2 C4 C13 C18 -79.3(3) . . . . ? C6 C4 C13 C18 46.7(3) . . . . ? C18 C13 C14 C15 4.4(3) . . . . ? C4 C13 C14 C15 -177.3(2) . . . . ? C13 C14 C15 C16 -2.0(4) . . . . ? C14 C15 C16 C17 -1.1(4) . . . . ? C15 C16 C17 C18 1.6(4) . . . . ? C16 C17 C18 C13 1.0(4) . . . . ? C14 C13 C18 C17 -4.0(3) . . . . ? C4 C13 C18 C17 177.8(2) . . . . ? N1 P1 C19 C20 111.9(2) . . . . ? C25 P1 C19 C20 0.2(2) . . . . ? Pd1 P1 C19 C20 -119.01(19) . . . . ? N1 P1 C19 C24 -67.7(2) . . . . ? C25 P1 C19 C24 -179.35(18) . . . . ? Pd1 P1 C19 C24 61.5(2) . . . . ? C24 C19 C20 C21 0.6(4) . . . . ? P1 C19 C20 C21 -178.9(2) . . . . ? C19 C20 C21 C22 1.0(4) . . . . ? C20 C21 C22 C23 -1.3(5) . . . . ? C21 C22 C23 C24 -0.1(4) . . . . ? C22 C23 C24 C19 1.7(4) . . . . ? C20 C19 C24 C23 -1.9(4) . . . . ? P1 C19 C24 C23 177.6(2) . . . . ? N1 P1 C25 C26 -50.1(2) . . . . ? C19 P1 C25 C26 59.6(2) . . . . ? Pd1 P1 C25 C26 178.41(16) . . . . ? N1 P1 C25 C30 124.92(18) . . . . ? C19 P1 C25 C30 -125.42(19) . . . . ? Pd1 P1 C25 C30 -6.6(2) . . . . ? C30 C25 C26 C27 2.3(3) . . . . ? P1 C25 C26 C27 177.47(18) . . . . ? C25 C26 C27 C28 -2.0(4) . . . . ? C26 C27 C28 C29 0.0(4) . . . . ? C27 C28 C29 C30 1.5(4) . . . . ? C28 C29 C30 C25 -1.2(4) . . . . ? C26 C25 C30 C29 -0.8(3) . . . . ? P1 C25 C30 C29 -175.81(18) . . . . ? N2 P2 C31 C32 -69.3(2) . . . . ? C37 P2 C31 C32 173.84(19) . . . . ? Pd1 P2 C31 C32 60.4(2) . . . . ? N2 P2 C31 C36 107.23(19) . . . . ? C37 P2 C31 C36 -9.6(2) . . . . ? Pd1 P2 C31 C36 -123.07(17) . . . . ? C36 C31 C32 C33 -1.8(4) . . . . ? P2 C31 C32 C33 174.90(19) . . . . ? C31 C32 C33 C34 1.1(4) . . . . ? C32 C33 C34 C35 0.4(4) . . . . ? C33 C34 C35 C36 -1.1(4) . . . . ? C34 C35 C36 C31 0.4(4) . . . . ? C32 C31 C36 C35 1.0(3) . . . . ? P2 C31 C36 C35 -175.57(18) . . . . ? N2 P2 C37 C38 -12.3(2) . . . . ? C31 P2 C37 C38 98.4(2) . . . . ? Pd1 P2 C37 C38 -137.64(19) . . . . ? N2 P2 C37 C42 171.62(17) . . . . ? C31 P2 C37 C42 -77.8(2) . . . . ? Pd1 P2 C37 C42 46.23(19) . . . . ? C42 C37 C38 C39 1.2(4) . . . . ? P2 C37 C38 C39 -174.9(2) . . . . ? C37 C38 C39 C40 -1.3(4) . . . . ? C38 C39 C40 C41 0.0(5) . . . . ? C39 C40 C41 C42 1.3(5) . . . . ? C40 C41 C42 C37 -1.3(4) . . . . ? C38 C37 C42 C41 0.1(4) . . . . ? P2 C37 C42 C41 176.4(2) . . . . ? P4 Pd2 P3 N3 2.31(8) . . . . ? Cl3 Pd2 P3 N3 177.90(8) . . . . ? P4 Pd2 P3 C67 -116.81(8) . . . . ? Cl3 Pd2 P3 C67 58.79(9) . . . . ? P4 Pd2 P3 C61 122.33(8) . . . . ? Cl3 Pd2 P3 C61 -62.07(8) . . . . ? P3 Pd2 P4 N4 -48.62(8) . . . . ? Cl4 Pd2 P4 N4 132.49(8) . . . . ? P3 Pd2 P4 C73 77.09(8) . . . . ? Cl4 Pd2 P4 C73 -101.80(7) . . . . ? P3 Pd2 P4 C79 -171.62(9) . . . . ? Cl4 Pd2 P4 C79 9.49(9) . . . . ? C67 P3 N3 C43 -166.86(15) . . . . ? C61 P3 N3 C43 -51.50(16) . . . . ? Pd2 P3 N3 C43 70.93(16) . . . . ? C67 P3 N3 C45 -9.3(2) . . . . ? C61 P3 N3 C45 106.10(19) . . . . ? Pd2 P3 N3 C45 -131.48(16) . . . . ? C73 P4 N4 C44 -116.60(17) . . . . ? C79 P4 N4 C44 134.90(16) . . . . ? Pd2 P4 N4 C44 5.33(18) . . . . ? C73 P4 N4 C46 73.8(2) . . . . ? C79 P4 N4 C46 -34.7(2) . . . . ? Pd2 P4 N4 C46 -164.28(15) . . . . ? C45 N3 C43 C44 152.98(19) . . . . ? P3 N3 C43 C44 -46.7(2) . . . . ? C46 N4 C44 C43 -98.9(2) . . . . ? P4 N4 C44 C43 90.7(2) . . . . ? N3 C43 C44 N4 -64.5(2) . . . . ? C43 N3 C45 C49A 54.0(5) . . . . ? P3 N3 C45 C49A -103.8(4) . . . . ? C43 N3 C45 C47 -79.9(2) . . . . ? P3 N3 C45 C47 122.3(2) . . . . ? C43 N3 C45 C49 42.5(3) . . . . ? P3 N3 C45 C49 -115.4(3) . . . . ? C44 N4 C46 C48 -63.7(2) . . . . ? P4 N4 C46 C48 106.1(2) . . . . ? C44 N4 C46 C55 62.7(3) . . . . ? P4 N4 C46 C55 -127.48(18) . . . . ? N3 C45 C49A C50A 100.7(7) . . . . ? C47 C45 C49A C50A -128.8(7) . . . . ? C49 C45 C49A C50A -177(4) . . . . ? N3 C45 C49A C54A -80.5(8) . . . . ? C47 C45 C49A C54A 50.0(9) . . . . ? C49 C45 C49A C54A 2(2) . . . . ? C54A C49A C50A C51A 6.7(12) . . . . ? C45 C49A C50A C51A -174.5(7) . . . . ? C49A C50A C51A C52A -5.1(11) . . . . ? C50A C51A C52A C53A -3.1(12) . . . . ? C51A C52A C53A C54A 8.6(11) . . . . ? C52A C53A C54A C49A -6.6(11) . . . . ? C50A C49A C54A C53A -0.7(12) . . . . ? C45 C49A C54A C53A -179.5(7) . . . . ? C49A C45 C49 C54 170(3) . . . . ? N3 C45 C49 C54 -87.3(5) . . . . ? C47 C45 C49 C54 35.2(6) . . . . ? C49A C45 C49 C50 -8(3) . . . . ? N3 C45 C49 C50 94.1(5) . . . . ? C47 C45 C49 C50 -143.3(4) . . . . ? C54 C49 C50 C51 0.7(8) . . . . ? C45 C49 C50 C51 179.3(4) . . . . ? C49 C50 C51 C52 1.9(7) . . . . ? C50 C51 C52 C53 -2.8(7) . . . . ? C51 C52 C53 C54 1.1(7) . . . . ? C50 C49 C54 C53 -2.6(8) . . . . ? C45 C49 C54 C53 178.9(4) . . . . ? C52 C53 C54 C49 1.7(7) . . . . ? N4 C46 C55 C60 104.9(2) . . . . ? C48 C46 C55 C60 -128.3(2) . . . . ? N4 C46 C55 C56 -76.5(3) . . . . ? C48 C46 C55 C56 50.3(3) . . . . ? C60 C55 C56 C57 -4.1(3) . . . . ? C46 C55 C56 C57 177.3(2) . . . . ? C55 C56 C57 C58 1.8(4) . . . . ? C56 C57 C58 C59 1.1(4) . . . . ? C57 C58 C59 C60 -1.7(4) . . . . ? C56 C55 C60 C59 3.6(3) . . . . ? C46 C55 C60 C59 -177.8(2) . . . . ? C58 C59 C60 C55 -0.8(4) . . . . ? N3 P3 C61 C62 120.84(19) . . . . ? C67 P3 C61 C62 -128.37(19) . . . . ? Pd2 P3 C61 C62 -7.7(2) . . . . ? N3 P3 C61 C66 -52.4(2) . . . . ? C67 P3 C61 C66 58.4(2) . . . . ? Pd2 P3 C61 C66 179.10(16) . . . . ? C66 C61 C62 C63 -1.6(3) . . . . ? P3 C61 C62 C63 -174.90(19) . . . . ? C61 C62 C63 C64 -1.6(4) . . . . ? C62 C63 C64 C65 2.9(4) . . . . ? C63 C64 C65 C66 -0.9(4) . . . . ? C64 C65 C66 C61 -2.4(4) . . . . ? C62 C61 C66 C65 3.6(3) . . . . ? P3 C61 C66 C65 176.99(18) . . . . ? N3 P3 C67 C68 97.3(2) . . . . ? C61 P3 C67 C68 -14.0(2) . . . . ? Pd2 P3 C67 C68 -134.47(19) . . . . ? N3 P3 C67 C72 -81.6(2) . . . . ? C61 P3 C67 C72 167.03(18) . . . . ? Pd2 P3 C67 C72 46.6(2) . . . . ? C72 C67 C68 C69 1.7(4) . . . . ? P3 C67 C68 C69 -177.20(19) . . . . ? C67 C68 C69 C70 -1.4(4) . . . . ? C68 C69 C70 C71 -0.2(4) . . . . ? C69 C70 C71 C72 1.4(4) . . . . ? C70 C71 C72 C67 -1.1(4) . . . . ? C68 C67 C72 C71 -0.5(4) . . . . ? P3 C67 C72 C71 178.5(2) . . . . ? N4 P4 C73 C78 -23.5(2) . . . . ? C79 P4 C73 C78 87.7(2) . . . . ? Pd2 P4 C73 C78 -149.70(18) . . . . ? N4 P4 C73 C74 165.19(16) . . . . ? C79 P4 C73 C74 -83.62(19) . . . . ? Pd2 P4 C73 C74 39.02(18) . . . . ? C78 C73 C74 C75 0.6(3) . . . . ? P4 C73 C74 C75 172.37(18) . . . . ? C73 C74 C75 C76 -1.2(4) . . . . ? C74 C75 C76 C77 1.0(4) . . . . ? C75 C76 C77 C78 -0.3(4) . . . . ? C74 C73 C78 C77 0.1(3) . . . . ? P4 C73 C78 C77 -171.05(18) . . . . ? C76 C77 C78 C73 -0.2(4) . . . . ? N4 P4 C79 C84 115.73(19) . . . . ? C73 P4 C79 C84 -2.0(2) . . . . ? Pd2 P4 C79 C84 -116.61(17) . . . . ? N4 P4 C79 C80 -64.7(2) . . . . ? C73 P4 C79 C80 177.55(19) . . . . ? Pd2 P4 C79 C80 62.9(2) . . . . ? C84 C79 C80 C81 -1.3(4) . . . . ? P4 C79 C80 C81 179.1(2) . . . . ? C79 C80 C81 C82 1.6(4) . . . . ? C80 C81 C82 C83 -1.0(4) . . . . ? C81 C82 C83 C84 0.1(4) . . . . ? C80 C79 C84 C83 0.4(3) . . . . ? P4 C79 C84 C83 179.94(17) . . . . ? C82 C83 C84 C79 0.2(4) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.273 _refine_diff_density_min -0.284 _refine_diff_density_rms 0.050