Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'David Dolphin' _publ_contact_author_address ; University of British Columbia Vancouver BC V6T 1Z1 CANADA ; _publ_contact_author_email DAVID.DOLPHIN@UBC.CA _publ_section_title ; Structure, Formation and Catalytic Studies of a meso-Palladioporphyrin Intermediate in a Heck Reaction ; loop_ _publ_author_name 'D. Dolphin' 'Michael Jiang' "Brian O'Patrick" 'Ji-Young Shin.' data_dd179 _database_code_depnum_ccdc_archive 'CCDC 637318' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C136.84 H99.68 Cl3.68 N8 P4 Pd2 Zn2' _chemical_formula_weight 2453.88 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' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.3040(10) _cell_length_b 29.414(3) _cell_length_c 14.4270(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.820(3) _cell_angle_gamma 90.00 _cell_volume 5645.1(8) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 26806 _cell_measurement_theta_min 2.06 _cell_measurement_theta_max 27.87 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.4444 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2503 _exptl_absorpt_coefficient_mu 0.934 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7531 _exptl_absorpt_correction_T_max 1.0000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku/ADSC CCD' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean 11.76 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22575 _diffrn_reflns_av_R_equivalents 0.087 _diffrn_reflns_av_sigmaI/netI 0.1571 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 27.87 _reflns_number_total 22575 _reflns_number_gt 15404 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+0.0000P] 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 SHELXL _refine_ls_extinction_coef 0.0038(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.28(2) _refine_ls_number_reflns 22575 _refine_ls_number_parameters 1417 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1121 _refine_ls_R_factor_gt 0.0792 _refine_ls_wR_factor_ref 0.2204 _refine_ls_wR_factor_gt 0.1802 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 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 -0.00109(5) 1.13349(3) -0.27740(5) 0.02251(17) Uani 1 1 d . A 1 Zn1 Zn 0.29808(8) 1.02749(4) -0.13546(7) 0.0237(2) Uani 1 1 d . A 1 Cl1 Cl -0.13928(18) 1.17608(9) -0.33871(19) 0.0327(5) Uani 1 1 d . A 1 P1 P 0.10625(17) 1.19571(8) -0.28438(17) 0.0229(5) Uani 1 1 d . A 1 P2 P -0.10153(18) 1.06896(8) -0.26561(16) 0.0222(5) Uani 1 1 d . A 1 N21 N 0.4133(6) 0.9921(3) -0.1910(6) 0.0264(18) Uani 1 1 d . A 1 N22 N 0.2497(5) 1.0423(3) -0.2657(5) 0.0221(16) Uani 1 1 d . A 1 N23 N 0.1887(5) 1.0663(3) -0.0800(5) 0.0219(16) Uani 1 1 d . A 1 N24 N 0.3494(6) 1.0129(3) -0.0047(6) 0.0296(19) Uani 1 1 d . A 1 C1 C 0.4924(7) 0.9727(3) -0.1423(7) 0.028(2) Uani 1 1 d . A 1 C2 C 0.5609(8) 0.9531(4) -0.2066(7) 0.036(2) Uani 1 1 d . A 1 H2 H 0.6234 0.9392 -0.1909 0.043 Uiso 1 1 calc R A 1 C3 C 0.5229(8) 0.9573(4) -0.2911(8) 0.035(2) Uani 1 1 d . A 1 H3 H 0.5519 0.9463 -0.3465 0.042 Uiso 1 1 calc R A 1 C4 C 0.4293(7) 0.9817(3) -0.2841(7) 0.027(2) Uani 1 1 d . A 1 C5 C 0.3639(7) 0.9936(4) -0.3559(6) 0.026(2) Uani 1 1 d . A 1 C6 C 0.2810(7) 1.0226(3) -0.3472(6) 0.028(2) Uani 1 1 d . A 1 C7 C 0.2181(7) 1.0392(4) -0.4223(7) 0.031(2) Uani 1 1 d . A 1 H7 H 0.2229 1.0305 -0.4856 0.037 Uiso 1 1 calc R A 1 C8 C 0.1513(7) 1.0691(4) -0.3877(6) 0.030(2) Uani 1 1 d . A 1 H8 H 0.1015 1.0855 -0.4218 0.036 Uiso 1 1 calc R A 1 C9 C 0.1703(6) 1.0715(3) -0.2884(6) 0.0219(19) Uani 1 1 d . A 1 C10 C 0.1155(7) 1.0956(3) -0.2262(6) 0.0217(18) Uani 1 1 d . A 1 C11 C 0.1251(6) 1.0941(3) -0.1281(6) 0.0205(18) Uani 1 1 d . A 1 C12 C 0.0655(7) 1.1200(3) -0.0655(7) 0.026(2) Uani 1 1 d . A 1 H12 H 0.0179 1.1429 -0.0818 0.031 Uiso 1 1 calc R A 1 C13 C 0.0894(7) 1.1061(3) 0.0206(7) 0.029(2) Uani 1 1 d . A 1 H13 H 0.0609 1.1168 0.0765 0.034 Uiso 1 1 calc R A 1 C14 C 0.1669(7) 1.0715(3) 0.0124(6) 0.0237(19) Uani 1 1 d . A 1 C15 C 0.2147(7) 1.0485(4) 0.0869(7) 0.030(2) Uani 1 1 d . A 1 C16 C 0.3000(7) 1.0221(3) 0.0773(6) 0.026(2) Uani 1 1 d . A 1 C17 C 0.3548(8) 1.0001(4) 0.1537(7) 0.036(3) Uani 1 1 d . A 1 H17 H 0.3375 1.0004 0.2173 0.044 Uiso 1 1 calc R A 1 C18 C 0.4352(9) 0.9790(4) 0.1155(8) 0.041(3) Uani 1 1 d . A 1 H18 H 0.4841 0.9614 0.1480 0.050 Uiso 1 1 calc R A 1 C19 C 0.4336(7) 0.9878(4) 0.0176(7) 0.031(2) Uani 1 1 d . A 1 C20 C 0.5018(7) 0.9725(4) -0.0462(7) 0.032(2) Uani 1 1 d . A 1 H20 H 0.5626 0.9603 -0.0215 0.039 Uiso 1 1 calc R A 1 C25 C 0.3771(8) 0.9705(4) -0.4488(7) 0.032(2) Uani 1 1 d . A 1 C26 C 0.3363(8) 0.9267(4) -0.4605(9) 0.039(3) Uani 1 1 d . A 1 H26 H 0.3033 0.9120 -0.4108 0.046 Uiso 1 1 calc R A 1 C27 C 0.3452(10) 0.9052(5) -0.5457(9) 0.054(4) Uani 1 1 d . A 1 H27 H 0.3188 0.8754 -0.5543 0.065 Uiso 1 1 calc R A 1 C28 C 0.3920(10) 0.9268(5) -0.6174(8) 0.052(3) Uani 1 1 d . A 1 H28 H 0.3957 0.9122 -0.6760 0.063 Uiso 1 1 calc R A 1 C29 C 0.4329(10) 0.9685(4) -0.6061(8) 0.045(3) Uani 1 1 d . A 1 H29 H 0.4673 0.9826 -0.6557 0.053 Uiso 1 1 calc R A 1 C30 C 0.4243(9) 0.9915(4) -0.5194(8) 0.041(3) Uani 1 1 d . A 1 H30 H 0.4515 1.0211 -0.5113 0.049 Uiso 1 1 calc R A 1 C31 C 0.1769(7) 1.0578(4) 0.1798(7) 0.031(2) Uani 1 1 d . A 1 C32 C 0.0744(8) 1.0496(4) 0.1972(7) 0.039(3) Uani 1 1 d . A 1 H32 H 0.0332 1.0355 0.1512 0.047 Uiso 1 1 calc R A 1 C33 C 0.0330(9) 1.0623(5) 0.2824(8) 0.048(3) Uani 1 1 d . A 1 H33 H -0.0359 1.0566 0.2940 0.058 Uiso 1 1 calc R A 1 C34 C 0.0927(10) 1.0832(5) 0.3497(7) 0.050(3) Uani 1 1 d . A 1 H34 H 0.0638 1.0934 0.4058 0.060 Uiso 1 1 calc R A 1 C35 C 0.1947(9) 1.0892(4) 0.3347(7) 0.043(3) Uani 1 1 d . A 1 H35 H 0.2367 1.1006 0.3831 0.052 Uiso 1 1 calc R A 1 C36 C 0.2356(8) 1.0786(4) 0.2497(7) 0.034(2) Uani 1 1 d . A 1 H36 H 0.3041 1.0855 0.2384 0.041 Uiso 1 1 calc R A 1 C37 C 0.2236(7) 1.1937(3) -0.2188(6) 0.0237(19) Uani 1 1 d . A 1 C38 C 0.2994(7) 1.1626(3) -0.2414(7) 0.030(2) Uani 1 1 d . A 1 H38 H 0.2885 1.1423 -0.2917 0.036 Uiso 1 1 calc R A 1 C39 C 0.3878(7) 1.1607(4) -0.1934(8) 0.036(3) Uani 1 1 d . A 1 H39 H 0.4388 1.1403 -0.2126 0.043 Uiso 1 1 calc R A 1 C40 C 0.4043(8) 1.1882(4) -0.1167(8) 0.035(2) Uani 1 1 d . A 1 H40 H 0.4655 1.1861 -0.0821 0.042 Uiso 1 1 calc R A 1 C41 C 0.3306(7) 1.2188(4) -0.0909(7) 0.033(2) Uani 1 1 d . A 1 H41 H 0.3413 1.2378 -0.0383 0.039 Uiso 1 1 calc R A 1 C42 C 0.2408(7) 1.2220(4) -0.1417(6) 0.027(2) Uani 1 1 d . A 1 H42 H 0.1911 1.2434 -0.1241 0.032 Uiso 1 1 calc R A 1 C43 C 0.1459(7) 1.2067(3) -0.4027(6) 0.0255(19) Uani 1 1 d . A 1 C44 C 0.2437(8) 1.2229(4) -0.4223(8) 0.036(2) Uani 1 1 d . A 1 H44 H 0.2897 1.2298 -0.3733 0.043 Uiso 1 1 calc R A 1 C45 C 0.2709(8) 1.2285(4) -0.5124(7) 0.039(3) Uani 1 1 d . A 1 H45 H 0.3364 1.2394 -0.5252 0.047 Uiso 1 1 calc R A 1 C46 C 0.2070(8) 1.2188(4) -0.5850(8) 0.039(3) Uani 1 1 d . A 1 H46 H 0.2287 1.2226 -0.6470 0.047 Uiso 1 1 calc R A 1 C47 C 0.1087(8) 1.2033(5) -0.5676(7) 0.041(3) Uani 1 1 d . A 1 H47 H 0.0626 1.1976 -0.6171 0.050 Uiso 1 1 calc R A 1 C48 C 0.0816(8) 1.1966(4) -0.4766(7) 0.034(2) Uani 1 1 d . A 1 H48 H 0.0167 1.1848 -0.4641 0.041 Uiso 1 1 calc R A 1 C49 C 0.0504(7) 1.2480(3) -0.2412(6) 0.024(2) Uani 1 1 d . A 1 C50 C 0.0879(9) 1.2909(4) -0.2614(8) 0.041(3) Uani 1 1 d . A 1 H50 H 0.1391 1.2938 -0.3063 0.050 Uiso 1 1 calc R A 1 C51 C 0.0528(10) 1.3294(4) -0.2179(9) 0.049(3) Uani 1 1 d . A 1 H51 H 0.0816 1.3583 -0.2297 0.059 Uiso 1 1 calc R A 1 C52 C -0.0271(9) 1.3246(4) -0.1555(9) 0.047(3) Uani 1 1 d . A 1 H52 H -0.0531 1.3508 -0.1256 0.056 Uiso 1 1 calc R A 1 C53 C -0.0679(8) 1.2829(4) -0.1373(8) 0.037(3) Uani 1 1 d . A 1 H53 H -0.1218 1.2804 -0.0952 0.045 Uiso 1 1 calc R A 1 C54 C -0.0310(8) 1.2448(4) -0.1800(7) 0.032(2) Uani 1 1 d . A 1 H54 H -0.0605 1.2160 -0.1680 0.038 Uiso 1 1 calc R A 1 C55 C -0.0482(7) 1.0212(3) -0.1982(7) 0.027(2) Uani 1 1 d . A 1 C56 C -0.0705(8) 1.0156(3) -0.1041(7) 0.032(2) Uani 1 1 d . A 1 H56 H -0.1219 1.0334 -0.0768 0.039 Uiso 1 1 calc R A 1 C57 C -0.0172(10) 0.9841(4) -0.0506(9) 0.050(3) Uani 1 1 d . A 1 H57 H -0.0294 0.9815 0.0140 0.059 Uiso 1 1 calc R A 1 C58 C 0.0531(9) 0.9567(4) -0.0918(11) 0.053(4) Uani 1 1 d . A 1 H58 H 0.0883 0.9348 -0.0556 0.064 Uiso 1 1 calc R A 1 C59 C 0.0724(8) 0.9606(4) -0.1816(10) 0.045(3) Uani 1 1 d . A 1 H59 H 0.1207 0.9409 -0.2080 0.054 Uiso 1 1 calc R A 1 C60 C 0.0244(8) 0.9927(3) -0.2390(9) 0.036(3) Uani 1 1 d . A 1 H60 H 0.0400 0.9951 -0.3028 0.044 Uiso 1 1 calc R A 1 C61 C -0.1382(7) 1.0432(3) -0.3761(6) 0.028(2) Uani 1 1 d . A 1 C62 C -0.1401(7) 1.0698(4) -0.4562(7) 0.031(2) Uani 1 1 d . A 1 H62 H -0.1179 1.1005 -0.4543 0.037 Uiso 1 1 calc R A 1 C63 C -0.1744(8) 1.0509(4) -0.5380(8) 0.040(3) Uani 1 1 d . A 1 H63 H -0.1755 1.0690 -0.5926 0.048 Uiso 1 1 calc R A 1 C64 C -0.2065(10) 1.0075(4) -0.5424(8) 0.050(3) Uani 1 1 d . A 1 H64 H -0.2305 0.9953 -0.5995 0.060 Uiso 1 1 calc R A 1 C65 C -0.2044(10) 0.9806(4) -0.4621(8) 0.048(3) Uani 1 1 d . A 1 H65 H -0.2258 0.9498 -0.4648 0.058 Uiso 1 1 calc R A 1 C66 C -0.1712(9) 0.9988(4) -0.3796(8) 0.042(3) Uani 1 1 d . A 1 H66 H -0.1710 0.9808 -0.3249 0.050 Uiso 1 1 calc R A 1 C67 C -0.2200(7) 1.0812(4) -0.2072(7) 0.031(2) Uani 1 1 d . A 1 C68 C -0.3122(7) 1.0632(3) -0.2382(8) 0.033(2) Uani 1 1 d . A 1 H68 H -0.3140 1.0446 -0.2920 0.040 Uiso 1 1 calc R A 1 C69 C -0.3999(9) 1.0720(4) -0.1924(8) 0.040(3) Uani 1 1 d . A 1 H69 H -0.4626 1.0604 -0.2142 0.048 Uiso 1 1 calc R A 1 C70 C -0.3929(9) 1.0988(4) -0.1113(9) 0.050(3) Uani 1 1 d . A 1 H70 H -0.4516 1.1032 -0.0756 0.059 Uiso 1 1 calc R A 1 C71 C -0.3067(9) 1.1183(4) -0.0826(10) 0.051(3) Uani 1 1 d . A 1 H71 H -0.3054 1.1379 -0.0303 0.062 Uiso 1 1 calc R A 1 C72 C -0.2205(9) 1.1095(4) -0.1304(8) 0.042(3) Uani 1 1 d . A 1 H72 H -0.1593 1.1231 -0.1102 0.051 Uiso 1 1 calc R A 1 Pd2 Pd 0.26772(5) 0.70877(3) -0.26559(5) 0.02232(17) Uani 1 1 d . B 2 Zn2 Zn 0.56129(8) 0.81899(4) -0.12259(7) 0.0235(2) Uani 1 1 d . B 2 Cl2 Cl 0.13230(17) 0.66467(9) -0.32618(19) 0.0320(5) Uani 1 1 d . B 2 P3 P 0.16336(17) 0.77250(8) -0.25665(17) 0.0220(5) Uani 1 1 d . B 2 P4 P 0.37729(17) 0.64735(8) -0.27570(17) 0.0233(5) Uani 1 1 d . B 2 N93 N 0.6794(6) 0.8540(3) -0.1763(5) 0.0245(17) Uani 1 1 d . B 2 N94 N 0.5185(5) 0.8004(3) -0.2537(5) 0.0208(15) Uani 1 1 d . B 2 N95 N 0.4526(6) 0.7800(3) -0.0674(5) 0.0267(17) Uani 1 1 d . B 2 N96 N 0.6032(6) 0.8391(3) 0.0074(6) 0.0277(18) Uani 1 1 d . B 2 C73 C 0.7501(7) 0.8784(4) -0.1259(7) 0.028(2) Uani 1 1 d . B 2 C74 C 0.8208(8) 0.8980(4) -0.1902(7) 0.032(2) Uani 1 1 d . B 2 H74 H 0.8790 0.9150 -0.1737 0.039 Uiso 1 1 calc R B 2 C75 C 0.7907(6) 0.8881(3) -0.2753(7) 0.026(2) Uani 1 1 d . B 2 H75 H 0.8219 0.8977 -0.3308 0.031 Uiso 1 1 calc R B 2 C76 C 0.7011(7) 0.8599(3) -0.2692(6) 0.0212(18) Uani 1 1 d . B 2 C77 C 0.6448(7) 0.8432(3) -0.3432(7) 0.028(2) Uani 1 1 d . B 2 C78 C 0.5578(7) 0.8154(3) -0.3352(6) 0.0226(19) Uani 1 1 d . B 2 C79 C 0.5014(7) 0.7960(3) -0.4122(7) 0.027(2) Uani 1 1 d . B 2 H79 H 0.5131 0.8010 -0.4762 0.032 Uiso 1 1 calc R B 2 C80 C 0.4286(7) 0.7694(3) -0.3754(7) 0.026(2) Uani 1 1 d . B 2 H80 H 0.3793 0.7525 -0.4089 0.031 Uiso 1 1 calc R B 2 C81 C 0.4402(7) 0.7715(3) -0.2751(6) 0.0214(18) Uani 1 1 d . B 2 C82 C 0.3800(7) 0.7471(3) -0.2137(7) 0.025(2) Uani 1 1 d . B 2 C83 C 0.3878(6) 0.7507(3) -0.1169(5) 0.0184(17) Uani 1 1 d . B 2 C84 C 0.3272(7) 0.7268(4) -0.0527(6) 0.027(2) Uani 1 1 d . B 2 H84 H 0.2783 0.7044 -0.0679 0.033 Uiso 1 1 calc R B 2 C85 C 0.3516(7) 0.7417(3) 0.0356(6) 0.026(2) Uani 1 1 d . B 2 H85 H 0.3233 0.7314 0.0919 0.032 Uiso 1 1 calc R B 2 C86 C 0.4285(7) 0.7761(3) 0.0258(6) 0.0240(19) Uani 1 1 d . B 2 C87 C 0.4743(7) 0.7997(3) 0.0965(7) 0.027(2) Uani 1 1 d . B 2 C88 C 0.5551(8) 0.8292(3) 0.0896(7) 0.030(2) Uani 1 1 d . B 2 C89 C 0.6022(8) 0.8530(4) 0.1644(7) 0.033(2) Uani 1 1 d . B 2 H89 H 0.5820 0.8525 0.2273 0.040 Uiso 1 1 calc R B 2 C90 C 0.6837(9) 0.8772(4) 0.1287(8) 0.043(3) Uani 1 1 d . B 2 H90 H 0.7301 0.8961 0.1613 0.051 Uiso 1 1 calc R B 2 C91 C 0.6809(8) 0.8670(4) 0.0313(7) 0.032(2) Uani 1 1 d . B 2 C92 C 0.7509(8) 0.8844(4) -0.0318(7) 0.035(2) Uani 1 1 d . B 2 H92 H 0.8042 0.9022 -0.0065 0.043 Uiso 1 1 calc R B 2 C97 C 0.6773(6) 0.8548(3) -0.4386(6) 0.0220(18) Uani 1 1 d . B 2 C98 C 0.7769(7) 0.8423(3) -0.4690(7) 0.028(2) Uani 1 1 d . B 2 H98 H 0.8201 0.8250 -0.4296 0.034 Uiso 1 1 calc R B 2 C99 C 0.8085(8) 0.8557(4) -0.5554(7) 0.039(3) Uani 1 1 d . B 2 H99 H 0.8742 0.8477 -0.5747 0.047 Uiso 1 1 calc R B 2 C100 C 0.7466(9) 0.8807(4) -0.6152(8) 0.040(3) Uani 1 1 d . B 2 H100 H 0.7694 0.8899 -0.6744 0.048 Uiso 1 1 calc R B 2 C101 C 0.6511(8) 0.8916(4) -0.5861(7) 0.035(2) Uani 1 1 d . B 2 H101 H 0.6075 0.9079 -0.6269 0.042 Uiso 1 1 calc R B 2 C102 C 0.6174(7) 0.8796(4) -0.5001(7) 0.030(2) Uani 1 1 d . B 2 H102 H 0.5518 0.8884 -0.4821 0.036 Uiso 1 1 calc R B 2 C103 C 0.4318(8) 0.7925(4) 0.1922(7) 0.037(3) Uani 1 1 d . B 2 C104 C 0.3367(8) 0.8068(5) 0.2145(8) 0.046(3) Uani 1 1 d . B 2 H104 H 0.2978 0.8225 0.1691 0.055 Uiso 1 1 calc R B 2 C105 C 0.2961(11) 0.7991(5) 0.2995(8) 0.058(4) Uani 1 1 d . B 2 H105 H 0.2320 0.8111 0.3139 0.069 Uiso 1 1 calc R B 2 C106 C 0.3480(10) 0.7741(5) 0.3631(7) 0.046(3) Uani 1 1 d . B 2 H106 H 0.3175 0.7673 0.4206 0.055 Uiso 1 1 calc R B 2 C107 C 0.4442(8) 0.7584(5) 0.3465(8) 0.044(3) Uani 1 1 d . B 2 H107 H 0.4803 0.7408 0.3910 0.053 Uiso 1 1 calc R B 2 C108 C 0.4862(8) 0.7699(4) 0.2599(7) 0.037(3) Uani 1 1 d . B 2 H108 H 0.5540 0.7619 0.2482 0.044 Uiso 1 1 calc R B 2 C109 C 0.2112(7) 0.8208(3) -0.1873(7) 0.028(2) Uani 1 1 d . B 2 C110 C 0.2845(7) 0.8473(4) -0.2252(8) 0.033(2) Uani 1 1 d . B 2 H110 H 0.3040 0.8424 -0.2875 0.039 Uiso 1 1 calc R B 2 C111 C 0.3321(8) 0.8826(3) -0.1714(8) 0.038(3) Uani 1 1 d . B 2 H111 H 0.3812 0.9019 -0.1977 0.045 Uiso 1 1 calc R B 2 C112 C 0.3031(9) 0.8875(4) -0.0773(9) 0.042(3) Uani 1 1 d . B 2 H112 H 0.3346 0.9096 -0.0387 0.050 Uiso 1 1 calc R B 2 C113 C 0.2307(9) 0.8605(4) -0.0435(8) 0.040(3) Uani 1 1 d . B 2 H113 H 0.2112 0.8643 0.0192 0.049 Uiso 1 1 calc R B 2 C114 C 0.1830(7) 0.8269(3) -0.0974(7) 0.029(2) Uani 1 1 d . B 2 H114 H 0.1315 0.8087 -0.0717 0.035 Uiso 1 1 calc R B 2 C115 C 0.1318(7) 0.7965(3) -0.3694(7) 0.026(2) Uani 1 1 d . B 2 C116 C 0.1046(8) 0.8435(3) -0.3765(9) 0.036(2) Uani 1 1 d . B 2 H116 H 0.1052 0.8625 -0.3231 0.043 Uiso 1 1 calc R B 2 C117 C 0.0780(8) 0.8606(4) -0.4613(8) 0.039(3) Uani 1 1 d . B 2 H117 H 0.0581 0.8915 -0.4660 0.046 Uiso 1 1 calc R B 2 C118 C 0.0789(8) 0.8340(4) -0.5413(8) 0.036(3) Uani 1 1 d . B 2 H118 H 0.0632 0.8472 -0.5998 0.044 Uiso 1 1 calc R B 2 C119 C 0.1030(8) 0.7882(4) -0.5348(7) 0.036(3) Uani 1 1 d . B 2 H119 H 0.0995 0.7692 -0.5880 0.043 Uiso 1 1 calc R B 2 C120 C 0.1320(7) 0.7707(3) -0.4494(6) 0.026(2) Uani 1 1 d . B 2 H120 H 0.1528 0.7398 -0.4458 0.031 Uiso 1 1 calc R B 2 C121 C 0.0440(7) 0.7603(3) -0.2030(6) 0.0239(19) Uani 1 1 d . B 2 C122 C -0.0439(7) 0.7825(4) -0.2272(7) 0.033(2) Uani 1 1 d . B 2 H122 H -0.0455 0.8023 -0.2791 0.040 Uiso 1 1 calc R B 2 C123 C -0.1309(8) 0.7756(4) -0.1753(8) 0.041(3) Uani 1 1 d . B 2 H123 H -0.1910 0.7912 -0.1923 0.049 Uiso 1 1 calc R B 2 C124 C -0.1312(8) 0.7473(4) -0.1015(8) 0.038(3) Uani 1 1 d . B 2 H124 H -0.1908 0.7427 -0.0672 0.045 Uiso 1 1 calc R B 2 C125 C -0.0429(8) 0.7249(4) -0.0766(8) 0.038(3) Uani 1 1 d . B 2 H125 H -0.0421 0.7051 -0.0245 0.046 Uiso 1 1 calc R B 2 C126 C 0.0449(8) 0.7312(4) -0.1274(8) 0.040(3) Uani 1 1 d . B 2 H126 H 0.1048 0.7156 -0.1101 0.048 Uiso 1 1 calc R B 2 C127 C 0.4955(7) 0.6498(3) -0.2085(6) 0.0223(18) Uani 1 1 d . B 2 C128 C 0.5101(7) 0.6234(4) -0.1304(7) 0.031(2) Uani 1 1 d . B 2 H128 H 0.4601 0.6022 -0.1126 0.038 Uiso 1 1 calc R B 2 C129 C 0.5994(7) 0.6278(4) -0.0767(6) 0.029(2) Uani 1 1 d . B 2 H129 H 0.6097 0.6099 -0.0226 0.035 Uiso 1 1 calc R B 2 C130 C 0.6702(7) 0.6581(4) -0.1042(7) 0.035(2) Uani 1 1 d . B 2 H130 H 0.7307 0.6605 -0.0687 0.042 Uiso 1 1 calc R B 2 C131 C 0.6583(8) 0.6853(4) -0.1805(7) 0.032(2) Uani 1 1 d . B 2 H131 H 0.7086 0.7067 -0.1968 0.038 Uiso 1 1 calc R B 2 C132 C 0.5689(7) 0.6809(4) -0.2348(7) 0.027(2) Uani 1 1 d . B 2 H132 H 0.5592 0.6990 -0.2888 0.033 Uiso 1 1 calc R B 2 C133 C 0.4189(7) 0.6374(4) -0.3929(6) 0.026(2) Uani 1 1 d . B 2 C134 C 0.3527(7) 0.6462(4) -0.4668(7) 0.033(2) Uani 1 1 d . B 2 H134 H 0.2867 0.6566 -0.4546 0.040 Uiso 1 1 calc R B 2 C135 C 0.3818(8) 0.6399(4) -0.5569(7) 0.038(3) Uani 1 1 d . B 2 H135 H 0.3366 0.6472 -0.6063 0.046 Uiso 1 1 calc R B 2 C136 C 0.4750(9) 0.6234(5) -0.5763(8) 0.050(3) Uani 1 1 d . B 2 H136 H 0.4924 0.6172 -0.6387 0.060 Uiso 1 1 calc R B 2 C137 C 0.5454(8) 0.6154(4) -0.5046(8) 0.038(3) Uani 1 1 d . B 2 H137 H 0.6125 0.6067 -0.5178 0.046 Uiso 1 1 calc R B 2 C138 C 0.5139(7) 0.6207(4) -0.4139(7) 0.033(2) Uani 1 1 d . B 2 H138 H 0.5585 0.6126 -0.3646 0.039 Uiso 1 1 calc R B 2 C139 C 0.3218(8) 0.5941(4) -0.2369(7) 0.031(2) Uani 1 1 d . B 2 C140 C 0.3570(8) 0.5525(3) -0.2610(9) 0.038(3) Uani 1 1 d . B 2 H140 H 0.4083 0.5513 -0.3061 0.046 Uiso 1 1 calc R B 2 C141 C 0.3250(10) 0.5134(4) -0.2261(10) 0.052(3) Uani 1 1 d . B 2 H141 H 0.3531 0.4854 -0.2459 0.062 Uiso 1 1 calc R B 2 C142 C 0.2489(10) 0.5141(5) -0.1593(9) 0.053(3) Uani 1 1 d . B 2 H142 H 0.2261 0.4867 -0.1317 0.063 Uiso 1 1 calc R B 2 C143 C 0.2088(10) 0.5549(5) -0.1353(8) 0.052(3) Uani 1 1 d . B 2 H143 H 0.1553 0.5559 -0.0924 0.062 Uiso 1 1 calc R B 2 C144 C 0.2453(8) 0.5955(4) -0.1728(8) 0.036(2) Uani 1 1 d . B 2 H144 H 0.2177 0.6238 -0.1544 0.043 Uiso 1 1 calc R B 2 C300 C -0.1308(13) 0.4526(7) 0.6630(18) 0.096(9) Uani 0.840(12) 1 d P C 3 H30A H -0.1517 0.4848 0.6683 0.116 Uiso 0.840(12) 1 calc PR C 3 H30B H -0.1725 0.4382 0.6138 0.116 Uiso 0.840(12) 1 calc PR C 3 Cl3 Cl -0.0022(5) 0.4499(3) 0.6323(8) 0.171(6) Uani 0.840(12) 1 d P C 3 Cl4 Cl -0.1499(6) 0.4256(3) 0.7654(8) 0.152(4) Uani 0.840(12) 1 d P C 3 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 0.0180(3) 0.0241(3) 0.0253(4) 0.0010(3) -0.0042(2) 0.0013(3) Zn1 0.0208(5) 0.0272(6) 0.0230(6) -0.0002(4) -0.0036(4) 0.0028(5) Cl1 0.0238(11) 0.0311(12) 0.0429(15) 0.0064(10) -0.0087(10) 0.0034(10) P1 0.0201(11) 0.0267(12) 0.0218(12) 0.0008(9) -0.0007(9) -0.0021(10) P2 0.0231(11) 0.0207(11) 0.0227(12) -0.0009(9) -0.0022(9) -0.0028(9) N21 0.022(4) 0.023(4) 0.033(5) -0.006(3) -0.013(3) -0.003(3) N22 0.016(3) 0.030(4) 0.021(4) -0.005(3) -0.001(3) 0.009(3) N23 0.018(3) 0.028(4) 0.020(4) 0.001(3) -0.005(3) -0.002(3) N24 0.024(4) 0.040(5) 0.025(4) 0.001(4) -0.011(3) 0.006(4) C1 0.025(5) 0.032(5) 0.028(5) -0.002(4) -0.008(4) 0.001(4) C2 0.028(5) 0.048(7) 0.033(6) -0.002(5) -0.008(4) 0.011(5) C3 0.036(6) 0.034(6) 0.034(6) -0.004(5) 0.005(4) 0.010(5) C4 0.018(4) 0.027(5) 0.035(6) -0.001(4) -0.001(4) 0.010(4) C5 0.018(4) 0.040(6) 0.021(5) 0.002(4) -0.003(3) 0.006(4) C6 0.030(5) 0.034(5) 0.019(5) -0.006(4) -0.006(4) 0.010(4) C7 0.030(5) 0.039(6) 0.024(5) -0.014(4) 0.006(4) 0.004(4) C8 0.023(5) 0.054(7) 0.013(5) -0.001(4) -0.001(3) -0.001(5) C9 0.011(4) 0.043(6) 0.012(4) -0.004(4) 0.004(3) 0.004(4) C10 0.022(4) 0.023(5) 0.020(5) 0.001(3) 0.000(3) 0.004(4) C11 0.021(4) 0.027(5) 0.014(4) -0.007(3) 0.000(3) 0.007(4) C12 0.025(5) 0.024(5) 0.028(5) -0.004(4) 0.001(4) 0.013(4) C13 0.033(5) 0.028(5) 0.024(5) -0.002(4) 0.000(4) 0.002(4) C14 0.022(4) 0.029(5) 0.020(5) -0.008(4) -0.002(3) 0.006(4) C15 0.021(5) 0.036(6) 0.032(6) 0.006(4) -0.002(4) -0.001(4) C16 0.029(5) 0.033(5) 0.016(4) -0.001(4) -0.010(4) 0.007(4) C17 0.032(5) 0.061(7) 0.016(5) 0.010(5) -0.010(4) 0.019(5) C18 0.047(7) 0.043(6) 0.034(6) 0.007(5) -0.023(5) -0.001(5) C19 0.026(5) 0.036(6) 0.031(6) 0.001(4) -0.002(4) -0.002(4) C20 0.025(5) 0.040(6) 0.031(6) 0.001(4) -0.011(4) 0.014(4) C25 0.028(5) 0.036(6) 0.034(6) 0.002(4) 0.000(4) 0.013(4) C26 0.025(5) 0.039(6) 0.051(7) -0.013(5) -0.005(5) -0.007(5) C27 0.054(8) 0.060(8) 0.049(8) -0.026(6) -0.015(6) 0.013(7) C28 0.058(8) 0.077(10) 0.022(6) -0.010(6) -0.011(5) 0.015(7) C29 0.065(8) 0.045(7) 0.024(6) -0.002(5) 0.004(5) 0.024(6) C30 0.049(7) 0.042(6) 0.032(6) -0.004(5) 0.013(5) 0.001(6) C31 0.019(4) 0.047(6) 0.027(5) -0.007(4) 0.000(4) 0.001(4) C32 0.039(6) 0.057(7) 0.021(5) -0.006(5) -0.005(4) -0.004(5) C33 0.043(7) 0.074(9) 0.028(6) 0.003(6) 0.005(5) 0.007(6) C34 0.074(9) 0.062(8) 0.015(5) -0.010(5) -0.014(5) 0.025(7) C35 0.052(7) 0.054(7) 0.023(6) 0.005(5) -0.008(5) 0.000(6) C36 0.034(5) 0.050(7) 0.017(5) 0.003(4) 0.004(4) 0.009(5) C37 0.023(4) 0.030(5) 0.019(5) 0.000(4) -0.002(3) -0.007(4) C38 0.027(5) 0.029(5) 0.034(6) 0.002(4) 0.000(4) 0.006(4) C39 0.016(4) 0.046(7) 0.046(7) 0.006(5) -0.008(4) -0.001(4) C40 0.023(5) 0.046(6) 0.036(6) 0.005(5) -0.006(4) -0.004(5) C41 0.030(5) 0.047(7) 0.022(5) 0.001(4) -0.005(4) 0.002(5) C42 0.024(5) 0.041(6) 0.014(4) -0.006(4) 0.002(3) -0.002(4) C43 0.021(4) 0.027(5) 0.029(5) 0.000(4) 0.004(4) 0.004(4) C44 0.038(6) 0.033(6) 0.036(6) -0.010(4) -0.004(5) -0.006(5) C45 0.027(5) 0.059(7) 0.031(6) 0.009(5) 0.005(4) -0.009(5) C46 0.038(6) 0.051(7) 0.028(6) -0.006(5) 0.005(4) -0.003(5) C47 0.032(5) 0.067(8) 0.025(5) 0.002(5) -0.002(4) -0.008(6) C48 0.041(6) 0.035(6) 0.027(6) -0.010(4) -0.003(4) -0.002(5) C49 0.021(4) 0.032(5) 0.018(5) -0.007(4) -0.006(3) 0.008(4) C50 0.049(7) 0.027(5) 0.048(7) 0.000(5) 0.018(5) 0.008(5) C51 0.064(8) 0.038(7) 0.047(7) -0.017(5) 0.018(6) -0.017(6) C52 0.050(7) 0.036(6) 0.054(8) -0.004(5) -0.003(6) 0.004(6) C53 0.039(6) 0.035(6) 0.038(6) 0.004(5) 0.017(5) -0.002(5) C54 0.030(5) 0.040(6) 0.026(5) -0.008(4) -0.003(4) 0.005(5) C55 0.020(4) 0.030(5) 0.031(5) -0.003(4) -0.005(4) 0.003(4) C56 0.047(6) 0.019(5) 0.031(6) -0.002(4) -0.009(4) 0.004(4) C57 0.070(9) 0.047(7) 0.032(7) 0.008(5) -0.007(6) 0.008(7) C58 0.038(7) 0.037(7) 0.084(11) 0.003(7) -0.024(7) 0.004(6) C59 0.023(5) 0.044(7) 0.066(9) 0.009(6) 0.000(5) -0.009(5) C60 0.035(6) 0.017(5) 0.057(7) -0.001(5) -0.012(5) 0.002(4) C61 0.032(5) 0.033(5) 0.018(5) 0.002(4) 0.001(4) -0.009(4) C62 0.034(5) 0.031(5) 0.027(5) 0.003(4) 0.001(4) 0.008(4) C63 0.040(6) 0.034(6) 0.045(7) 0.006(5) -0.002(5) 0.004(5) C64 0.077(9) 0.038(6) 0.034(7) -0.011(5) -0.015(6) -0.005(6) C65 0.076(9) 0.032(6) 0.036(7) -0.008(5) -0.020(6) -0.007(6) C66 0.054(7) 0.041(6) 0.030(6) -0.004(5) -0.007(5) -0.006(6) C67 0.027(5) 0.033(5) 0.033(6) -0.012(4) -0.009(4) 0.011(4) C68 0.022(5) 0.025(5) 0.052(7) -0.001(5) -0.008(4) -0.002(4) C69 0.035(6) 0.048(7) 0.037(6) -0.003(5) 0.003(5) 0.005(5) C70 0.043(7) 0.053(8) 0.052(8) 0.005(6) 0.007(6) 0.025(6) C71 0.041(7) 0.051(8) 0.062(9) -0.022(6) 0.004(6) 0.014(6) C72 0.043(6) 0.045(7) 0.039(7) -0.015(5) -0.003(5) -0.005(5) Pd2 0.0185(3) 0.0257(3) 0.0226(3) -0.0007(3) -0.0036(2) -0.0008(3) Zn2 0.0206(5) 0.0304(6) 0.0194(5) -0.0002(4) -0.0044(4) -0.0034(4) Cl2 0.0211(11) 0.0319(12) 0.0429(15) -0.0036(10) -0.0092(10) -0.0068(10) P3 0.0204(11) 0.0220(11) 0.0236(12) 0.0016(9) -0.0012(9) 0.0006(9) P4 0.0198(11) 0.0246(12) 0.0252(13) 0.0006(9) -0.0054(9) 0.0036(9) N93 0.030(4) 0.027(4) 0.016(4) 0.001(3) -0.008(3) -0.005(3) N94 0.015(3) 0.028(4) 0.019(4) 0.002(3) 0.002(3) -0.006(3) N95 0.026(4) 0.035(5) 0.018(4) 0.000(3) -0.009(3) -0.005(4) N96 0.020(4) 0.033(5) 0.030(5) 0.003(3) -0.002(3) -0.008(3) C73 0.018(4) 0.036(5) 0.028(5) 0.005(4) 0.000(4) -0.006(4) C74 0.030(5) 0.038(6) 0.029(5) -0.006(4) 0.000(4) -0.016(5) C75 0.015(4) 0.032(5) 0.030(5) 0.005(4) 0.000(4) 0.002(4) C76 0.027(5) 0.027(5) 0.009(4) -0.005(3) 0.003(3) -0.006(4) C77 0.025(5) 0.033(5) 0.025(5) -0.001(4) 0.002(4) 0.004(4) C78 0.027(5) 0.023(4) 0.018(4) -0.004(3) -0.004(3) -0.005(4) C79 0.028(5) 0.029(5) 0.023(5) -0.004(4) -0.010(4) 0.001(4) C80 0.020(4) 0.033(5) 0.025(5) 0.001(4) 0.000(4) -0.005(4) C81 0.029(5) 0.021(4) 0.014(4) -0.002(3) -0.006(3) 0.002(4) C82 0.028(5) 0.018(4) 0.027(5) 0.011(4) 0.003(4) 0.005(4) C83 0.025(4) 0.026(4) 0.004(4) 0.000(3) -0.008(3) -0.007(4) C84 0.032(5) 0.035(5) 0.015(5) 0.004(4) -0.005(4) 0.004(4) C85 0.027(5) 0.038(6) 0.014(4) 0.000(4) -0.006(4) -0.008(4) C86 0.022(4) 0.034(5) 0.016(4) -0.004(4) -0.008(3) 0.003(4) C87 0.030(5) 0.035(5) 0.018(5) -0.002(4) -0.007(4) -0.007(4) C88 0.037(5) 0.031(5) 0.022(5) -0.002(4) -0.007(4) -0.007(5) C89 0.038(6) 0.050(6) 0.012(5) 0.003(4) -0.004(4) -0.006(5) C90 0.047(7) 0.054(7) 0.028(6) -0.008(5) -0.001(5) -0.010(6) C91 0.031(5) 0.049(6) 0.017(5) 0.006(4) -0.006(4) -0.024(5) C92 0.041(6) 0.038(6) 0.027(5) 0.001(4) -0.010(4) -0.023(5) C97 0.016(4) 0.027(5) 0.023(5) -0.003(4) 0.003(3) -0.008(4) C98 0.018(4) 0.033(5) 0.033(6) -0.009(4) -0.003(4) -0.002(4) C99 0.034(6) 0.055(7) 0.027(6) -0.002(5) 0.004(4) -0.009(5) C100 0.049(7) 0.047(7) 0.024(6) -0.005(5) 0.003(5) -0.022(6) C101 0.031(5) 0.048(7) 0.026(5) 0.006(5) -0.001(4) 0.000(5) C102 0.028(5) 0.037(6) 0.025(5) -0.003(4) -0.001(4) -0.009(4) C103 0.040(6) 0.053(7) 0.019(5) -0.012(5) 0.004(4) -0.012(5) C104 0.030(6) 0.073(9) 0.034(6) -0.004(6) 0.009(5) 0.003(6) C105 0.058(8) 0.082(10) 0.033(7) 0.005(6) 0.005(6) 0.018(8) C106 0.056(7) 0.067(8) 0.015(5) 0.008(5) 0.005(5) -0.006(6) C107 0.032(6) 0.076(9) 0.025(6) 0.005(5) -0.003(4) -0.002(6) C108 0.034(5) 0.054(7) 0.021(5) -0.008(5) -0.002(4) -0.011(5) C109 0.023(5) 0.023(5) 0.039(6) -0.001(4) 0.002(4) 0.002(4) C110 0.017(4) 0.042(6) 0.039(6) 0.016(5) 0.008(4) 0.000(4) C111 0.037(6) 0.021(5) 0.055(7) -0.007(5) -0.004(5) -0.012(5) C112 0.042(6) 0.032(6) 0.050(7) -0.007(5) -0.014(5) 0.000(5) C113 0.047(7) 0.046(7) 0.028(6) -0.006(5) -0.005(5) 0.006(6) C114 0.026(5) 0.029(5) 0.031(5) -0.005(4) 0.002(4) -0.005(4) C115 0.022(4) 0.034(5) 0.024(5) 0.000(4) 0.004(4) -0.006(4) C116 0.033(6) 0.018(5) 0.057(7) 0.001(4) 0.003(5) -0.005(4) C117 0.035(6) 0.040(6) 0.041(6) 0.018(5) -0.004(5) 0.009(5) C118 0.031(5) 0.041(6) 0.036(6) 0.017(5) 0.007(4) -0.006(5) C119 0.031(5) 0.063(8) 0.013(5) 0.001(5) 0.003(4) 0.006(5) C120 0.028(5) 0.032(5) 0.019(5) 0.004(4) 0.000(4) -0.001(4) C121 0.033(5) 0.018(4) 0.021(5) -0.006(3) 0.004(4) 0.001(4) C122 0.020(5) 0.049(6) 0.031(6) 0.017(5) 0.005(4) -0.003(5) C123 0.030(5) 0.043(6) 0.050(7) 0.005(5) 0.021(5) 0.010(5) C124 0.030(5) 0.048(7) 0.036(6) -0.002(5) 0.007(4) -0.002(5) C125 0.035(6) 0.043(6) 0.037(6) 0.021(5) -0.005(5) -0.004(5) C126 0.028(5) 0.047(7) 0.044(7) 0.021(5) -0.003(5) -0.007(5) C127 0.020(4) 0.020(4) 0.026(5) 0.002(4) -0.003(4) 0.003(4) C128 0.020(4) 0.038(6) 0.036(6) -0.001(4) -0.007(4) 0.007(4) C129 0.024(5) 0.044(6) 0.018(5) -0.006(4) -0.004(4) 0.001(4) C130 0.021(5) 0.051(7) 0.034(6) -0.006(5) -0.006(4) 0.004(5) C131 0.033(5) 0.036(6) 0.027(6) 0.001(4) 0.001(4) -0.006(5) C132 0.023(5) 0.039(6) 0.020(5) -0.003(4) -0.004(4) 0.007(4) C133 0.023(4) 0.034(5) 0.019(4) 0.006(4) -0.003(3) -0.006(4) C134 0.024(5) 0.051(7) 0.024(5) 0.002(4) -0.006(4) -0.004(5) C135 0.036(5) 0.049(7) 0.030(6) 0.005(5) -0.001(4) 0.003(5) C136 0.045(7) 0.076(9) 0.029(6) -0.013(6) 0.014(5) 0.001(6) C137 0.027(5) 0.053(7) 0.035(6) -0.001(5) 0.006(4) 0.007(5) C138 0.021(5) 0.051(7) 0.026(5) -0.013(5) -0.001(4) 0.006(4) C139 0.032(5) 0.042(6) 0.019(5) 0.003(4) -0.004(4) 0.005(5) C140 0.029(5) 0.022(5) 0.063(8) 0.007(5) 0.001(5) 0.005(4) C141 0.058(8) 0.028(6) 0.070(9) 0.011(6) -0.017(7) -0.018(6) C142 0.054(8) 0.050(8) 0.055(8) 0.023(6) -0.004(6) -0.009(6) C143 0.052(8) 0.070(9) 0.032(7) 0.016(6) 0.007(5) -0.020(7) C144 0.035(6) 0.035(6) 0.038(6) 0.008(5) 0.000(5) -0.010(5) C300 0.049(11) 0.070(13) 0.17(2) -0.066(15) 0.030(13) -0.024(10) Cl3 0.076(4) 0.131(6) 0.309(13) -0.162(8) 0.070(6) -0.038(4) Cl4 0.106(6) 0.087(5) 0.263(12) 0.065(6) -0.009(6) 0.029(4) _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 C10 2.039(9) . ? Pd1 P1 2.324(2) . ? Pd1 P2 2.329(2) . ? Pd1 Cl1 2.384(2) . ? Zn1 N23 2.023(8) . ? Zn1 N22 2.024(8) . ? Zn1 N21 2.027(8) . ? Zn1 N24 2.043(8) . ? P1 C37 1.815(9) . ? P1 C49 1.821(9) . ? P1 C43 1.823(10) . ? P2 C61 1.824(10) . ? P2 C67 1.833(10) . ? P2 C55 1.844(10) . ? N21 C1 1.380(12) . ? N21 C4 1.397(13) . ? N22 C6 1.381(11) . ? N22 C9 1.397(11) . ? N23 C11 1.360(11) . ? N23 C14 1.377(11) . ? N24 C19 1.375(12) . ? N24 C16 1.387(13) . ? C1 C20 1.391(14) . ? C1 C2 1.431(14) . ? C2 C3 1.320(14) . ? C2 H2 0.9500 . ? C3 C4 1.442(13) . ? C3 H3 0.9500 . ? C4 C5 1.388(13) . ? C5 C6 1.402(13) . ? C5 C25 1.514(14) . ? C6 C7 1.445(14) . ? C7 C8 1.352(14) . ? C7 H7 0.9500 . ? C8 C9 1.453(12) . ? C8 H8 0.9500 . ? C9 C10 1.363(12) . ? C10 C11 1.419(12) . ? C11 C12 1.432(12) . ? C12 C13 1.342(13) . ? C12 H12 0.9500 . ? C13 C14 1.454(13) . ? C13 H13 0.9500 . ? C14 C15 1.414(13) . ? C15 C16 1.383(14) . ? C15 C31 1.464(14) . ? C16 C17 1.463(12) . ? C17 C18 1.360(16) . ? C17 H17 0.9500 . ? C18 C19 1.436(14) . ? C18 H18 0.9500 . ? C19 C20 1.377(14) . ? C20 H20 0.9500 . ? C25 C30 1.353(15) . ? C25 C26 1.409(15) . ? C26 C27 1.389(16) . ? C26 H26 0.9500 . ? C27 C28 1.372(19) . ? C27 H27 0.9500 . ? C28 C29 1.352(19) . ? C28 H28 0.9500 . ? C29 C30 1.427(15) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.407(14) . ? C31 C32 1.412(14) . ? C32 C33 1.404(15) . ? C32 H32 0.9500 . ? C33 C34 1.389(17) . ? C33 H33 0.9500 . ? C34 C35 1.387(18) . ? C34 H34 0.9500 . ? C35 C36 1.385(15) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.403(13) . ? C37 C42 1.406(12) . ? C38 C39 1.357(13) . ? C38 H38 0.9500 . ? C39 C40 1.387(15) . ? C39 H39 0.9500 . ? C40 C41 1.387(15) . ? C40 H40 0.9500 . ? C41 C42 1.396(13) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.389(13) . ? C43 C44 1.418(14) . ? C44 C45 1.364(15) . ? C44 H44 0.9500 . ? C45 C46 1.370(15) . ? C45 H45 0.9500 . ? C46 C47 1.410(15) . ? C46 H46 0.9500 . ? C47 C48 1.381(14) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.391(15) . ? C49 C54 1.410(14) . ? C50 C51 1.379(15) . ? C50 H50 0.9500 . ? C51 C52 1.410(17) . ? C51 H51 0.9500 . ? C52 C53 1.367(16) . ? C52 H52 0.9500 . ? C53 C54 1.373(15) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C56 1.404(14) . ? C55 C60 1.414(14) . ? C56 C57 1.394(15) . ? C56 H56 0.9500 . ? C57 C58 1.376(18) . ? C57 H57 0.9500 . ? C58 C59 1.330(18) . ? C58 H58 0.9500 . ? C59 C60 1.401(16) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C66 1.379(15) . ? C61 C62 1.395(13) . ? C62 C63 1.375(15) . ? C62 H62 0.9500 . ? C63 C64 1.348(16) . ? C63 H63 0.9500 . ? C64 C65 1.404(17) . ? C64 H64 0.9500 . ? C65 C66 1.372(15) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C72 1.386(14) . ? C67 C68 1.402(13) . ? C68 C69 1.374(14) . ? C68 H68 0.9500 . ? C69 C70 1.413(17) . ? C69 H69 0.9500 . ? C70 C71 1.343(18) . ? C70 H70 0.9500 . ? C71 C72 1.370(16) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? Pd2 C82 2.007(10) . ? Pd2 P4 2.327(2) . ? Pd2 P3 2.337(2) . ? Pd2 Cl2 2.377(2) . ? Zn2 N95 2.018(8) . ? Zn2 N96 2.037(8) . ? Zn2 N93 2.041(8) . ? Zn2 N94 2.042(7) . ? P3 C121 1.812(10) . ? P3 C115 1.817(10) . ? P3 C109 1.846(10) . ? P4 C133 1.810(10) . ? P4 C139 1.823(11) . ? P4 C127 1.837(9) . ? N93 C73 1.381(12) . ? N93 C76 1.386(11) . ? N94 C78 1.366(11) . ? N94 C81 1.378(11) . ? N95 C86 1.391(12) . ? N95 C83 1.408(11) . ? N96 C91 1.361(12) . ? N96 C88 1.386(12) . ? C73 C92 1.368(14) . ? C73 C74 1.450(13) . ? C74 C75 1.319(13) . ? C74 H74 0.9500 . ? C75 C76 1.455(12) . ? C75 H75 0.9500 . ? C76 C77 1.387(13) . ? C77 C78 1.422(13) . ? C77 C97 1.490(13) . ? C78 C79 1.448(12) . ? C79 C80 1.360(13) . ? C79 H79 0.9500 . ? C80 C81 1.454(12) . ? C80 H80 0.9500 . ? C81 C82 1.400(13) . ? C82 C83 1.403(12) . ? C83 C84 1.423(13) . ? C84 C85 1.380(13) . ? C84 H84 0.9500 . ? C85 C86 1.446(13) . ? C85 H85 0.9500 . ? C86 C87 1.370(12) . ? C87 C88 1.386(14) . ? C87 C103 1.515(14) . ? C88 C89 1.425(13) . ? C89 C90 1.402(15) . ? C89 H89 0.9500 . ? C90 C91 1.437(14) . ? C90 H90 0.9500 . ? C91 C92 1.407(14) . ? C92 H92 0.9500 . ? C97 C102 1.390(14) . ? C97 C98 1.449(12) . ? C98 C99 1.380(14) . ? C98 H98 0.9500 . ? C99 C100 1.393(17) . ? C99 H99 0.9500 . ? C100 C101 1.381(16) . ? C100 H100 0.9500 . ? C101 C102 1.372(14) . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? C103 C104 1.377(15) . ? C103 C108 1.377(16) . ? C104 C105 1.365(16) . ? C104 H104 0.9500 . ? C105 C106 1.356(17) . ? C105 H105 0.9500 . ? C106 C107 1.385(17) . ? C106 H106 0.9500 . ? C107 C108 1.416(15) . ? C107 H107 0.9500 . ? C108 H108 0.9500 . ? C109 C114 1.366(14) . ? C109 C110 1.370(13) . ? C110 C111 1.437(15) . ? C110 H110 0.9500 . ? C111 C112 1.424(17) . ? C111 H111 0.9500 . ? C112 C113 1.345(17) . ? C112 H112 0.9500 . ? C113 C114 1.403(15) . ? C113 H113 0.9500 . ? C114 H114 0.9500 . ? C115 C120 1.382(13) . ? C115 C116 1.434(14) . ? C116 C117 1.365(15) . ? C116 H116 0.9500 . ? C117 C118 1.393(16) . ? C117 H117 0.9500 . ? C118 C119 1.388(16) . ? C118 H118 0.9500 . ? C119 C120 1.385(13) . ? C119 H119 0.9500 . ? C120 H120 0.9500 . ? C121 C122 1.379(14) . ? C121 C126 1.388(14) . ? C122 C123 1.403(13) . ? C122 H122 0.9500 . ? C123 C124 1.352(16) . ? C123 H123 0.9500 . ? C124 C125 1.389(15) . ? C124 H124 0.9500 . ? C125 C126 1.400(14) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? C127 C128 1.380(13) . ? C127 C132 1.395(13) . ? C128 C129 1.414(12) . ? C128 H128 0.9500 . ? C129 C130 1.360(15) . ? C129 H129 0.9500 . ? C130 C131 1.370(15) . ? C130 H130 0.9500 . ? C131 C132 1.420(13) . ? C131 H131 0.9500 . ? C132 H132 0.9500 . ? C133 C138 1.394(13) . ? C133 C134 1.397(12) . ? C134 C135 1.374(14) . ? C134 H134 0.9500 . ? C135 C136 1.365(16) . ? C135 H135 0.9500 . ? C136 C137 1.405(16) . ? C136 H136 0.9500 . ? C137 C138 1.388(14) . ? C137 H137 0.9500 . ? C138 H138 0.9500 . ? C139 C140 1.358(15) . ? C139 C144 1.385(14) . ? C140 C141 1.327(15) . ? C140 H140 0.9500 . ? C141 C142 1.408(19) . ? C141 H141 0.9500 . ? C142 C143 1.361(19) . ? C142 H142 0.9500 . ? C143 C144 1.400(16) . ? C143 H143 0.9500 . ? C144 H144 0.9500 . ? C300 Cl4 1.70(3) . ? C300 Cl3 1.775(18) . ? C300 H30A 0.9900 . ? C300 H30B 0.9900 . ? 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 C10 Pd1 P1 88.9(3) . . ? C10 Pd1 P2 87.9(3) . . ? P1 Pd1 P2 176.73(9) . . ? C10 Pd1 Cl1 178.6(3) . . ? P1 Pd1 Cl1 92.36(9) . . ? P2 Pd1 Cl1 90.87(9) . . ? N23 Zn1 N22 91.4(3) . . ? N23 Zn1 N21 176.5(3) . . ? N22 Zn1 N21 88.6(3) . . ? N23 Zn1 N24 89.2(3) . . ? N22 Zn1 N24 179.0(3) . . ? N21 Zn1 N24 90.7(3) . . ? C37 P1 C49 101.7(4) . . ? C37 P1 C43 103.6(4) . . ? C49 P1 C43 107.2(5) . . ? C37 P1 Pd1 118.4(3) . . ? C49 P1 Pd1 113.3(3) . . ? C43 P1 Pd1 111.5(3) . . ? C61 P2 C67 105.2(4) . . ? C61 P2 C55 103.9(5) . . ? C67 P2 C55 103.5(5) . . ? C61 P2 Pd1 114.9(3) . . ? C67 P2 Pd1 111.8(3) . . ? C55 P2 Pd1 116.3(3) . . ? C1 N21 C4 105.9(8) . . ? C1 N21 Zn1 125.9(7) . . ? C4 N21 Zn1 128.2(6) . . ? C6 N22 C9 107.1(7) . . ? C6 N22 Zn1 127.2(6) . . ? C9 N22 Zn1 125.4(6) . . ? C11 N23 C14 106.8(7) . . ? C11 N23 Zn1 125.6(6) . . ? C14 N23 Zn1 127.5(6) . . ? C19 N24 C16 107.4(8) . . ? C19 N24 Zn1 126.1(7) . . ? C16 N24 Zn1 126.2(6) . . ? N21 C1 C20 124.4(9) . . ? N21 C1 C2 109.0(9) . . ? C20 C1 C2 126.5(9) . . ? C3 C2 C1 108.7(9) . . ? C3 C2 H2 125.7 . . ? C1 C2 H2 125.7 . . ? C2 C3 C4 107.6(9) . . ? C2 C3 H3 126.2 . . ? C4 C3 H3 126.2 . . ? C5 C4 N21 124.1(8) . . ? C5 C4 C3 127.2(9) . . ? N21 C4 C3 108.6(8) . . ? C4 C5 C6 124.8(9) . . ? C4 C5 C25 118.0(9) . . ? C6 C5 C25 117.0(8) . . ? N22 C6 C5 125.4(8) . . ? N22 C6 C7 108.6(8) . . ? C5 C6 C7 125.9(9) . . ? C8 C7 C6 108.6(9) . . ? C8 C7 H7 125.7 . . ? C6 C7 H7 125.7 . . ? C7 C8 C9 106.9(9) . . ? C7 C8 H8 126.6 . . ? C9 C8 H8 126.6 . . ? C10 C9 N22 125.2(8) . . ? C10 C9 C8 125.9(8) . . ? N22 C9 C8 108.8(8) . . ? C9 C10 C11 126.7(8) . . ? C9 C10 Pd1 117.2(7) . . ? C11 C10 Pd1 115.8(6) . . ? N23 C11 C10 125.1(8) . . ? N23 C11 C12 110.1(8) . . ? C10 C11 C12 124.7(8) . . ? C13 C12 C11 107.2(8) . . ? C13 C12 H12 126.4 . . ? C11 C12 H12 126.4 . . ? C12 C13 C14 107.3(8) . . ? C12 C13 H13 126.3 . . ? C14 C13 H13 126.3 . . ? N23 C14 C15 125.6(8) . . ? N23 C14 C13 108.5(8) . . ? C15 C14 C13 125.9(9) . . ? C16 C15 C14 123.6(9) . . ? C16 C15 C31 119.3(9) . . ? C14 C15 C31 116.7(9) . . ? C15 C16 N24 126.4(8) . . ? C15 C16 C17 125.0(9) . . ? N24 C16 C17 108.6(8) . . ? C18 C17 C16 106.4(9) . . ? C18 C17 H17 126.8 . . ? C16 C17 H17 126.8 . . ? C17 C18 C19 108.4(9) . . ? C17 C18 H18 125.8 . . ? C19 C18 H18 125.8 . . ? N24 C19 C20 124.1(9) . . ? N24 C19 C18 109.1(9) . . ? C20 C19 C18 126.7(10) . . ? C19 C20 C1 127.9(9) . . ? C19 C20 H20 116.0 . . ? C1 C20 H20 116.0 . . ? C30 C25 C26 120.7(11) . . ? C30 C25 C5 121.5(10) . . ? C26 C25 C5 117.8(10) . . ? C27 C26 C25 119.0(12) . . ? C27 C26 H26 120.5 . . ? C25 C26 H26 120.5 . . ? C28 C27 C26 120.1(13) . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C29 C28 C27 121.1(12) . . ? C29 C28 H28 119.5 . . ? C27 C28 H28 119.5 . . ? C28 C29 C30 119.9(12) . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C25 C30 C29 119.1(12) . . ? C25 C30 H30 120.4 . . ? C29 C30 H30 120.4 . . ? C36 C31 C32 118.4(9) . . ? C36 C31 C15 122.9(9) . . ? C32 C31 C15 118.5(9) . . ? C33 C32 C31 120.1(10) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C34 C33 C32 120.2(12) . . ? C34 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C35 C34 C33 119.8(11) . . ? C35 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? C36 C35 C34 120.5(11) . . ? C36 C35 H35 119.8 . . ? C34 C35 H35 119.8 . . ? C35 C36 C31 120.7(10) . . ? C35 C36 H36 119.6 . . ? C31 C36 H36 119.6 . . ? C38 C37 C42 117.4(9) . . ? C38 C37 P1 121.1(7) . . ? C42 C37 P1 121.4(7) . . ? C39 C38 C37 122.0(10) . . ? C39 C38 H38 119.0 . . ? C37 C38 H38 119.0 . . ? C38 C39 C40 120.6(10) . . ? C38 C39 H39 119.7 . . ? C40 C39 H39 119.7 . . ? C39 C40 C41 119.3(9) . . ? C39 C40 H40 120.4 . . ? C41 C40 H40 120.4 . . ? C40 C41 C42 120.4(10) . . ? C40 C41 H41 119.8 . . ? C42 C41 H41 119.8 . . ? C41 C42 C37 120.3(9) . . ? C41 C42 H42 119.9 . . ? C37 C42 H42 119.9 . . ? C48 C43 C44 118.4(9) . . ? C48 C43 P1 119.8(7) . . ? C44 C43 P1 121.7(7) . . ? C45 C44 C43 119.1(10) . . ? C45 C44 H44 120.4 . . ? C43 C44 H44 120.4 . . ? C44 C45 C46 122.3(10) . . ? C44 C45 H45 118.9 . . ? C46 C45 H45 118.9 . . ? C45 C46 C47 119.8(10) . . ? C45 C46 H46 120.1 . . ? C47 C46 H46 120.1 . . ? C48 C47 C46 118.1(10) . . ? C48 C47 H47 120.9 . . ? C46 C47 H47 120.9 . . ? C47 C48 C43 122.1(10) . . ? C47 C48 H48 118.9 . . ? C43 C48 H48 118.9 . . ? C50 C49 C54 118.2(9) . . ? C50 C49 P1 123.1(8) . . ? C54 C49 P1 118.7(8) . . ? C51 C50 C49 121.7(11) . . ? C51 C50 H50 119.2 . . ? C49 C50 H50 119.2 . . ? C50 C51 C52 118.1(11) . . ? C50 C51 H51 120.9 . . ? C52 C51 H51 120.9 . . ? C53 C52 C51 121.1(11) . . ? C53 C52 H52 119.4 . . ? C51 C52 H52 119.4 . . ? C52 C53 C54 120.0(10) . . ? C52 C53 H53 120.0 . . ? C54 C53 H53 120.0 . . ? C53 C54 C49 120.7(10) . . ? C53 C54 H54 119.7 . . ? C49 C54 H54 119.7 . . ? C56 C55 C60 119.2(9) . . ? C56 C55 P2 120.9(7) . . ? C60 C55 P2 119.5(8) . . ? C57 C56 C55 120.1(10) . . ? C57 C56 H56 120.0 . . ? C55 C56 H56 120.0 . . ? C58 C57 C56 119.5(12) . . ? C58 C57 H57 120.2 . . ? C56 C57 H57 120.2 . . ? C59 C58 C57 120.9(12) . . ? C59 C58 H58 119.6 . . ? C57 C58 H58 119.6 . . ? C58 C59 C60 122.7(12) . . ? C58 C59 H59 118.6 . . ? C60 C59 H59 118.6 . . ? C59 C60 C55 117.5(11) . . ? C59 C60 H60 121.2 . . ? C55 C60 H60 121.2 . . ? C66 C61 C62 119.9(10) . . ? C66 C61 P2 120.4(8) . . ? C62 C61 P2 119.6(8) . . ? C63 C62 C61 119.2(10) . . ? C63 C62 H62 120.4 . . ? C61 C62 H62 120.4 . . ? C64 C63 C62 121.6(11) . . ? C64 C63 H63 119.2 . . ? C62 C63 H63 119.2 . . ? C63 C64 C65 119.5(11) . . ? C63 C64 H64 120.2 . . ? C65 C64 H64 120.2 . . ? C66 C65 C64 119.9(11) . . ? C66 C65 H65 120.1 . . ? C64 C65 H65 120.1 . . ? C65 C66 C61 120.0(11) . . ? C65 C66 H66 120.0 . . ? C61 C66 H66 120.0 . . ? C72 C67 C68 117.8(10) . . ? C72 C67 P2 120.0(8) . . ? C68 C67 P2 122.2(8) . . ? C69 C68 C67 121.4(11) . . ? C69 C68 H68 119.3 . . ? C67 C68 H68 119.3 . . ? C68 C69 C70 117.1(11) . . ? C68 C69 H69 121.4 . . ? C70 C69 H69 121.4 . . ? C71 C70 C69 122.7(11) . . ? C71 C70 H70 118.6 . . ? C69 C70 H70 118.6 . . ? C70 C71 C72 118.7(12) . . ? C70 C71 H71 120.7 . . ? C72 C71 H71 120.7 . . ? C71 C72 C67 122.0(11) . . ? C71 C72 H72 119.0 . . ? C67 C72 H72 119.0 . . ? C82 Pd2 P4 89.7(3) . . ? C82 Pd2 P3 88.2(3) . . ? P4 Pd2 P3 177.59(9) . . ? C82 Pd2 Cl2 178.8(3) . . ? P4 Pd2 Cl2 91.45(9) . . ? P3 Pd2 Cl2 90.59(9) . . ? N95 Zn2 N96 89.4(3) . . ? N95 Zn2 N93 175.2(3) . . ? N96 Zn2 N93 90.0(3) . . ? N95 Zn2 N94 91.3(3) . . ? N96 Zn2 N94 178.6(3) . . ? N93 Zn2 N94 89.4(3) . . ? C121 P3 C115 105.4(4) . . ? C121 P3 C109 102.6(4) . . ? C115 P3 C109 105.1(5) . . ? C121 P3 Pd2 112.9(3) . . ? C115 P3 Pd2 113.1(3) . . ? C109 P3 Pd2 116.5(3) . . ? C133 P4 C139 106.2(5) . . ? C133 P4 C127 103.2(4) . . ? C139 P4 C127 102.6(4) . . ? C133 P4 Pd2 112.6(3) . . ? C139 P4 Pd2 113.0(3) . . ? C127 P4 Pd2 118.0(3) . . ? C73 N93 C76 107.1(8) . . ? C73 N93 Zn2 125.8(6) . . ? C76 N93 Zn2 127.1(6) . . ? C78 N94 C81 107.7(7) . . ? C78 N94 Zn2 127.3(6) . . ? C81 N94 Zn2 124.9(6) . . ? C86 N95 C83 107.0(7) . . ? C86 N95 Zn2 127.2(6) . . ? C83 N95 Zn2 125.8(6) . . ? C91 N96 C88 105.6(8) . . ? C91 N96 Zn2 127.2(7) . . ? C88 N96 Zn2 127.1(6) . . ? C92 C73 N93 125.8(9) . . ? C92 C73 C74 126.0(9) . . ? N93 C73 C74 108.2(8) . . ? C75 C74 C73 108.5(9) . . ? C75 C74 H74 125.7 . . ? C73 C74 H74 125.7 . . ? C74 C75 C76 107.9(8) . . ? C74 C75 H75 126.1 . . ? C76 C75 H75 126.1 . . ? N93 C76 C77 125.6(8) . . ? N93 C76 C75 108.2(8) . . ? C77 C76 C75 126.2(8) . . ? C76 C77 C78 125.0(9) . . ? C76 C77 C97 117.9(8) . . ? C78 C77 C97 117.1(8) . . ? N94 C78 C77 125.2(8) . . ? N94 C78 C79 109.4(8) . . ? C77 C78 C79 125.2(9) . . ? C80 C79 C78 106.9(9) . . ? C80 C79 H79 126.5 . . ? C78 C79 H79 126.5 . . ? C79 C80 C81 107.3(8) . . ? C79 C80 H80 126.3 . . ? C81 C80 H80 126.3 . . ? N94 C81 C82 127.8(8) . . ? N94 C81 C80 108.5(8) . . ? C82 C81 C80 123.6(8) . . ? C81 C82 C83 123.8(9) . . ? C81 C82 Pd2 118.8(7) . . ? C83 C82 Pd2 117.2(6) . . ? C82 C83 N95 126.0(8) . . ? C82 C83 C84 125.2(8) . . ? N95 C83 C84 108.7(7) . . ? C85 C84 C83 108.4(9) . . ? C85 C84 H84 125.8 . . ? C83 C84 H84 125.8 . . ? C84 C85 C86 106.8(8) . . ? C84 C85 H85 126.6 . . ? C86 C85 H85 126.6 . . ? C87 C86 N95 124.8(9) . . ? C87 C86 C85 126.1(9) . . ? N95 C86 C85 109.0(8) . . ? C86 C87 C88 126.9(9) . . ? C86 C87 C103 116.1(9) . . ? C88 C87 C103 117.0(8) . . ? C87 C88 N96 124.1(9) . . ? C87 C88 C89 125.9(9) . . ? N96 C88 C89 110.0(9) . . ? C90 C89 C88 107.8(9) . . ? C90 C89 H89 126.1 . . ? C88 C89 H89 126.1 . . ? C89 C90 C91 104.1(9) . . ? C89 C90 H90 127.9 . . ? C91 C90 H90 127.9 . . ? N96 C91 C92 124.3(9) . . ? N96 C91 C90 112.5(9) . . ? C92 C91 C90 123.2(9) . . ? C73 C92 C91 126.8(9) . . ? C73 C92 H92 116.6 . . ? C91 C92 H92 116.6 . . ? C102 C97 C98 117.3(9) . . ? C102 C97 C77 122.6(8) . . ? C98 C97 C77 120.0(8) . . ? C99 C98 C97 119.4(9) . . ? C99 C98 H98 120.3 . . ? C97 C98 H98 120.3 . . ? C98 C99 C100 121.7(10) . . ? C98 C99 H99 119.2 . . ? C100 C99 H99 119.2 . . ? C101 C100 C99 118.2(10) . . ? C101 C100 H100 120.9 . . ? C99 C100 H100 120.9 . . ? C102 C101 C100 121.9(10) . . ? C102 C101 H101 119.0 . . ? C100 C101 H101 119.0 . . ? C101 C102 C97 121.3(9) . . ? C101 C102 H102 119.3 . . ? C97 C102 H102 119.3 . . ? C104 C103 C108 117.2(10) . . ? C104 C103 C87 121.7(11) . . ? C108 C103 C87 121.0(10) . . ? C105 C104 C103 122.4(12) . . ? C105 C104 H104 118.8 . . ? C103 C104 H104 118.8 . . ? C106 C105 C104 119.6(13) . . ? C106 C105 H105 120.2 . . ? C104 C105 H105 120.2 . . ? C105 C106 C107 121.7(11) . . ? C105 C106 H106 119.1 . . ? C107 C106 H106 119.1 . . ? C106 C107 C108 116.8(11) . . ? C106 C107 H107 121.6 . . ? C108 C107 H107 121.6 . . ? C103 C108 C107 122.0(11) . . ? C103 C108 H108 119.0 . . ? C107 C108 H108 119.0 . . ? C114 C109 C110 120.7(10) . . ? C114 C109 P3 121.3(7) . . ? C110 C109 P3 117.6(8) . . ? C109 C110 C111 120.4(10) . . ? C109 C110 H110 119.8 . . ? C111 C110 H110 119.8 . . ? C112 C111 C110 117.7(10) . . ? C112 C111 H111 121.1 . . ? C110 C111 H111 121.1 . . ? C113 C112 C111 119.4(10) . . ? C113 C112 H112 120.3 . . ? C111 C112 H112 120.3 . . ? C112 C113 C114 122.3(11) . . ? C112 C113 H113 118.9 . . ? C114 C113 H113 118.9 . . ? C109 C114 C113 119.4(10) . . ? C109 C114 H114 120.3 . . ? C113 C114 H114 120.3 . . ? C120 C115 C116 118.3(10) . . ? C120 C115 P3 122.1(8) . . ? C116 C115 P3 119.6(8) . . ? C117 C116 C115 118.7(11) . . ? C117 C116 H116 120.6 . . ? C115 C116 H116 120.6 . . ? C116 C117 C118 122.1(11) . . ? C116 C117 H117 119.0 . . ? C118 C117 H117 119.0 . . ? C119 C118 C117 119.6(10) . . ? C119 C118 H118 120.2 . . ? C117 C118 H118 120.2 . . ? C120 C119 C118 118.8(10) . . ? C120 C119 H119 120.6 . . ? C118 C119 H119 120.6 . . ? C115 C120 C119 122.3(10) . . ? C115 C120 H120 118.8 . . ? C119 C120 H120 118.8 . . ? C122 C121 C126 119.2(9) . . ? C122 C121 P3 122.9(7) . . ? C126 C121 P3 117.4(8) . . ? C121 C122 C123 120.0(10) . . ? C121 C122 H122 120.0 . . ? C123 C122 H122 120.0 . . ? C124 C123 C122 121.4(11) . . ? C124 C123 H123 119.3 . . ? C122 C123 H123 119.3 . . ? C123 C124 C125 119.0(10) . . ? C123 C124 H124 120.5 . . ? C125 C124 H124 120.5 . . ? C124 C125 C126 120.7(10) . . ? C124 C125 H125 119.7 . . ? C126 C125 H125 119.7 . . ? C121 C126 C125 119.7(10) . . ? C121 C126 H126 120.1 . . ? C125 C126 H126 120.1 . . ? C128 C127 C132 120.0(9) . . ? C128 C127 P4 121.2(7) . . ? C132 C127 P4 118.6(7) . . ? C127 C128 C129 120.2(10) . . ? C127 C128 H128 119.9 . . ? C129 C128 H128 119.9 . . ? C130 C129 C128 118.7(10) . . ? C130 C129 H129 120.6 . . ? C128 C129 H129 120.6 . . ? C129 C130 C131 123.0(9) . . ? C129 C130 H130 118.5 . . ? C131 C130 H130 118.5 . . ? C130 C131 C132 118.5(10) . . ? C130 C131 H131 120.8 . . ? C132 C131 H131 120.8 . . ? C127 C132 C131 119.6(9) . . ? C127 C132 H132 120.2 . . ? C131 C132 H132 120.2 . . ? C138 C133 C134 117.5(9) . . ? C138 C133 P4 123.4(7) . . ? C134 C133 P4 119.1(7) . . ? C135 C134 C133 121.0(10) . . ? C135 C134 H134 119.5 . . ? C133 C134 H134 119.5 . . ? C136 C135 C134 120.7(10) . . ? C136 C135 H135 119.7 . . ? C134 C135 H135 119.7 . . ? C135 C136 C137 120.5(10) . . ? C135 C136 H136 119.8 . . ? C137 C136 H136 119.8 . . ? C138 C137 C136 117.9(10) . . ? C138 C137 H137 121.1 . . ? C136 C137 H137 121.1 . . ? C137 C138 C133 122.1(10) . . ? C137 C138 H138 118.9 . . ? C133 C138 H138 118.9 . . ? C140 C139 C144 117.2(10) . . ? C140 C139 P4 123.5(8) . . ? C144 C139 P4 119.0(8) . . ? C141 C140 C139 124.7(12) . . ? C141 C140 H140 117.7 . . ? C139 C140 H140 117.7 . . ? C140 C141 C142 119.1(13) . . ? C140 C141 H141 120.5 . . ? C142 C141 H141 120.5 . . ? C143 C142 C141 118.3(11) . . ? C143 C142 H142 120.8 . . ? C141 C142 H142 120.8 . . ? C142 C143 C144 121.0(12) . . ? C142 C143 H143 119.5 . . ? C144 C143 H143 119.5 . . ? C139 C144 C143 119.7(11) . . ? C139 C144 H144 120.2 . . ? C143 C144 H144 120.2 . . ? Cl4 C300 Cl3 110.6(15) . . ? Cl4 C300 H30A 109.5 . . ? Cl3 C300 H30A 109.5 . . ? Cl4 C300 H30B 109.5 . . ? Cl3 C300 H30B 109.5 . . ? H30A C300 H30B 108.1 . . ? 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 C10 Pd1 P1 C37 -16.8(4) . . . . ? P2 Pd1 P1 C37 -6.6(17) . . . . ? Cl1 Pd1 P1 C37 163.9(4) . . . . ? C10 Pd1 P1 C49 -135.7(4) . . . . ? P2 Pd1 P1 C49 -125.5(16) . . . . ? Cl1 Pd1 P1 C49 45.0(3) . . . . ? C10 Pd1 P1 C43 103.3(4) . . . . ? P2 Pd1 P1 C43 113.5(16) . . . . ? Cl1 Pd1 P1 C43 -76.1(3) . . . . ? C10 Pd1 P2 C61 -109.2(5) . . . . ? P1 Pd1 P2 C61 -119.4(16) . . . . ? Cl1 Pd1 P2 C61 70.1(4) . . . . ? C10 Pd1 P2 C67 131.0(4) . . . . ? P1 Pd1 P2 C67 120.9(16) . . . . ? Cl1 Pd1 P2 C67 -49.6(4) . . . . ? C10 Pd1 P2 C55 12.4(4) . . . . ? P1 Pd1 P2 C55 2.3(17) . . . . ? Cl1 Pd1 P2 C55 -168.2(4) . . . . ? N23 Zn1 N21 C1 83(5) . . . . ? N22 Zn1 N21 C1 173.8(8) . . . . ? N24 Zn1 N21 C1 -5.4(8) . . . . ? N23 Zn1 N21 C4 -98(5) . . . . ? N22 Zn1 N21 C4 -6.9(8) . . . . ? N24 Zn1 N21 C4 173.9(8) . . . . ? N23 Zn1 N22 C6 -170.7(8) . . . . ? N21 Zn1 N22 C6 12.9(8) . . . . ? N24 Zn1 N22 C6 62(20) . . . . ? N23 Zn1 N22 C9 2.4(8) . . . . ? N21 Zn1 N22 C9 -174.1(8) . . . . ? N24 Zn1 N22 C9 -125(20) . . . . ? N22 Zn1 N23 C11 -7.9(8) . . . . ? N21 Zn1 N23 C11 83(5) . . . . ? N24 Zn1 N23 C11 171.3(8) . . . . ? N22 Zn1 N23 C14 175.5(8) . . . . ? N21 Zn1 N23 C14 -94(5) . . . . ? N24 Zn1 N23 C14 -5.3(8) . . . . ? N23 Zn1 N24 C19 -176.0(9) . . . . ? N22 Zn1 N24 C19 -48(20) . . . . ? N21 Zn1 N24 C19 0.4(9) . . . . ? N23 Zn1 N24 C16 11.6(8) . . . . ? N22 Zn1 N24 C16 139(19) . . . . ? N21 Zn1 N24 C16 -172.0(8) . . . . ? C4 N21 C1 C20 -175.5(10) . . . . ? Zn1 N21 C1 C20 3.9(14) . . . . ? C4 N21 C1 C2 3.9(11) . . . . ? Zn1 N21 C1 C2 -176.7(7) . . . . ? N21 C1 C2 C3 -3.9(13) . . . . ? C20 C1 C2 C3 175.5(11) . . . . ? C1 C2 C3 C4 2.2(13) . . . . ? C1 N21 C4 C5 177.4(10) . . . . ? Zn1 N21 C4 C5 -2.0(14) . . . . ? C1 N21 C4 C3 -2.6(11) . . . . ? Zn1 N21 C4 C3 178.0(7) . . . . ? C2 C3 C4 C5 -179.7(11) . . . . ? C2 C3 C4 N21 0.2(12) . . . . ? N21 C4 C5 C6 9.2(17) . . . . ? C3 C4 C5 C6 -170.9(11) . . . . ? N21 C4 C5 C25 -165.2(9) . . . . ? C3 C4 C5 C25 14.8(16) . . . . ? C9 N22 C6 C5 175.1(10) . . . . ? Zn1 N22 C6 C5 -10.8(15) . . . . ? C9 N22 C6 C7 -1.2(11) . . . . ? Zn1 N22 C6 C7 172.9(7) . . . . ? C4 C5 C6 N22 -2.5(17) . . . . ? C25 C5 C6 N22 171.9(10) . . . . ? C4 C5 C6 C7 173.1(10) . . . . ? C25 C5 C6 C7 -12.4(16) . . . . ? N22 C6 C7 C8 1.2(12) . . . . ? C5 C6 C7 C8 -175.0(10) . . . . ? C6 C7 C8 C9 -0.7(12) . . . . ? C6 N22 C9 C10 176.5(9) . . . . ? Zn1 N22 C9 C10 2.3(14) . . . . ? C6 N22 C9 C8 0.8(11) . . . . ? Zn1 N22 C9 C8 -173.5(6) . . . . ? C7 C8 C9 C10 -175.7(10) . . . . ? C7 C8 C9 N22 0.0(11) . . . . ? N22 C9 C10 C11 -3.2(16) . . . . ? C8 C9 C10 C11 171.8(9) . . . . ? N22 C9 C10 Pd1 -177.1(7) . . . . ? C8 C9 C10 Pd1 -2.1(13) . . . . ? P1 Pd1 C10 C9 -93.6(7) . . . . ? P2 Pd1 C10 C9 87.0(7) . . . . ? Cl1 Pd1 C10 C9 61(11) . . . . ? P1 Pd1 C10 C11 91.9(7) . . . . ? P2 Pd1 C10 C11 -87.5(7) . . . . ? Cl1 Pd1 C10 C11 -114(10) . . . . ? C14 N23 C11 C10 -173.3(9) . . . . ? Zn1 N23 C11 C10 9.5(13) . . . . ? C14 N23 C11 C12 3.7(10) . . . . ? Zn1 N23 C11 C12 -173.4(6) . . . . ? C9 C10 C11 N23 -3.1(16) . . . . ? Pd1 C10 C11 N23 170.8(7) . . . . ? C9 C10 C11 C12 -179.8(9) . . . . ? Pd1 C10 C11 C12 -5.9(12) . . . . ? N23 C11 C12 C13 -3.2(11) . . . . ? C10 C11 C12 C13 173.9(9) . . . . ? C11 C12 C13 C14 1.3(11) . . . . ? C11 N23 C14 C15 179.3(9) . . . . ? Zn1 N23 C14 C15 -3.6(14) . . . . ? C11 N23 C14 C13 -2.9(10) . . . . ? Zn1 N23 C14 C13 174.2(6) . . . . ? C12 C13 C14 N23 0.9(11) . . . . ? C12 C13 C14 C15 178.7(10) . . . . ? N23 C14 C15 C16 9.6(16) . . . . ? C13 C14 C15 C16 -167.9(10) . . . . ? N23 C14 C15 C31 -177.5(9) . . . . ? C13 C14 C15 C31 5.1(15) . . . . ? C14 C15 C16 N24 -2.3(17) . . . . ? C31 C15 C16 N24 -175.0(9) . . . . ? C14 C15 C16 C17 176.1(10) . . . . ? C31 C15 C16 C17 3.3(16) . . . . ? C19 N24 C16 C15 176.4(10) . . . . ? Zn1 N24 C16 C15 -10.1(15) . . . . ? C19 N24 C16 C17 -2.2(11) . . . . ? Zn1 N24 C16 C17 171.4(7) . . . . ? C15 C16 C17 C18 -177.9(10) . . . . ? N24 C16 C17 C18 0.7(13) . . . . ? C16 C17 C18 C19 1.0(13) . . . . ? C16 N24 C19 C20 -179.6(10) . . . . ? Zn1 N24 C19 C20 6.8(15) . . . . ? C16 N24 C19 C18 2.9(11) . . . . ? Zn1 N24 C19 C18 -170.7(7) . . . . ? C17 C18 C19 N24 -2.4(13) . . . . ? C17 C18 C19 C20 -179.9(11) . . . . ? N24 C19 C20 C1 -10.8(18) . . . . ? C18 C19 C20 C1 166.3(11) . . . . ? N21 C1 C20 C19 5.1(18) . . . . ? C2 C1 C20 C19 -174.2(11) . . . . ? C4 C5 C25 C30 -100.6(12) . . . . ? C6 C5 C25 C30 84.6(13) . . . . ? C4 C5 C25 C26 80.8(12) . . . . ? C6 C5 C25 C26 -94.0(12) . . . . ? C30 C25 C26 C27 -0.1(16) . . . . ? C5 C25 C26 C27 178.5(10) . . . . ? C25 C26 C27 C28 -0.8(18) . . . . ? C26 C27 C28 C29 2(2) . . . . ? C27 C28 C29 C30 -2.4(19) . . . . ? C26 C25 C30 C29 -0.2(17) . . . . ? C5 C25 C30 C29 -178.8(10) . . . . ? C28 C29 C30 C25 1.5(18) . . . . ? C16 C15 C31 C36 57.1(15) . . . . ? C14 C15 C31 C36 -116.2(12) . . . . ? C16 C15 C31 C32 -129.3(11) . . . . ? C14 C15 C31 C32 57.4(14) . . . . ? C36 C31 C32 C33 0.2(18) . . . . ? C15 C31 C32 C33 -173.7(11) . . . . ? C31 C32 C33 C34 0.3(19) . . . . ? C32 C33 C34 C35 -4(2) . . . . ? C33 C34 C35 C36 6(2) . . . . ? C34 C35 C36 C31 -5.8(18) . . . . ? C32 C31 C36 C35 2.5(17) . . . . ? C15 C31 C36 C35 176.1(11) . . . . ? C49 P1 C37 C38 -169.1(8) . . . . ? C43 P1 C37 C38 -57.9(9) . . . . ? Pd1 P1 C37 C38 66.1(8) . . . . ? C49 P1 C37 C42 13.1(9) . . . . ? C43 P1 C37 C42 124.3(8) . . . . ? Pd1 P1 C37 C42 -111.7(8) . . . . ? C42 C37 C38 C39 -2.4(15) . . . . ? P1 C37 C38 C39 179.7(8) . . . . ? C37 C38 C39 C40 3.3(17) . . . . ? C38 C39 C40 C41 -2.0(17) . . . . ? C39 C40 C41 C42 -0.1(16) . . . . ? C40 C41 C42 C37 0.9(16) . . . . ? C38 C37 C42 C41 0.3(14) . . . . ? P1 C37 C42 C41 178.1(8) . . . . ? C37 P1 C43 C48 159.9(8) . . . . ? C49 P1 C43 C48 -93.1(9) . . . . ? Pd1 P1 C43 C48 31.4(9) . . . . ? C37 P1 C43 C44 -16.4(10) . . . . ? C49 P1 C43 C44 90.7(9) . . . . ? Pd1 P1 C43 C44 -144.8(8) . . . . ? C48 C43 C44 C45 0.6(16) . . . . ? P1 C43 C44 C45 176.9(9) . . . . ? C43 C44 C45 C46 -0.1(18) . . . . ? C44 C45 C46 C47 1.1(19) . . . . ? C45 C46 C47 C48 -2.5(19) . . . . ? C46 C47 C48 C43 3.0(18) . . . . ? C44 C43 C48 C47 -2.1(16) . . . . ? P1 C43 C48 C47 -178.5(9) . . . . ? C37 P1 C49 C50 70.1(10) . . . . ? C43 P1 C49 C50 -38.3(10) . . . . ? Pd1 P1 C49 C50 -161.8(8) . . . . ? C37 P1 C49 C54 -106.0(8) . . . . ? C43 P1 C49 C54 145.6(7) . . . . ? Pd1 P1 C49 C54 22.2(8) . . . . ? C54 C49 C50 C51 5.0(18) . . . . ? P1 C49 C50 C51 -171.1(10) . . . . ? C49 C50 C51 C52 -4(2) . . . . ? C50 C51 C52 C53 1(2) . . . . ? C51 C52 C53 C54 0.1(19) . . . . ? C52 C53 C54 C49 1.3(17) . . . . ? C50 C49 C54 C53 -3.8(15) . . . . ? P1 C49 C54 C53 172.4(8) . . . . ? C61 P2 C55 C56 -137.7(8) . . . . ? C67 P2 C55 C56 -28.0(9) . . . . ? Pd1 P2 C55 C56 95.0(8) . . . . ? C61 P2 C55 C60 49.2(9) . . . . ? C67 P2 C55 C60 158.9(8) . . . . ? Pd1 P2 C55 C60 -78.1(8) . . . . ? C60 C55 C56 C57 3.7(15) . . . . ? P2 C55 C56 C57 -169.5(9) . . . . ? C55 C56 C57 C58 -3.7(18) . . . . ? C56 C57 C58 C59 1(2) . . . . ? C57 C58 C59 C60 0.9(19) . . . . ? C58 C59 C60 C55 -0.8(17) . . . . ? C56 C55 C60 C59 -1.5(14) . . . . ? P2 C55 C60 C59 171.8(8) . . . . ? C67 P2 C61 C66 -75.8(10) . . . . ? C55 P2 C61 C66 32.7(10) . . . . ? Pd1 P2 C61 C66 160.9(8) . . . . ? C67 P2 C61 C62 99.4(9) . . . . ? C55 P2 C61 C62 -152.1(8) . . . . ? Pd1 P2 C61 C62 -24.0(9) . . . . ? C66 C61 C62 C63 -0.4(16) . . . . ? P2 C61 C62 C63 -175.6(8) . . . . ? C61 C62 C63 C64 0.2(17) . . . . ? C62 C63 C64 C65 -1(2) . . . . ? C63 C64 C65 C66 1(2) . . . . ? C64 C65 C66 C61 -1(2) . . . . ? C62 C61 C66 C65 1.0(18) . . . . ? P2 C61 C66 C65 176.1(10) . . . . ? C61 P2 C67 C72 -166.3(9) . . . . ? C55 P2 C67 C72 84.9(10) . . . . ? Pd1 P2 C67 C72 -41.0(10) . . . . ? C61 P2 C67 C68 12.9(10) . . . . ? C55 P2 C67 C68 -95.9(10) . . . . ? Pd1 P2 C67 C68 138.2(8) . . . . ? C72 C67 C68 C69 -2.2(17) . . . . ? P2 C67 C68 C69 178.5(9) . . . . ? C67 C68 C69 C70 -1.6(17) . . . . ? C68 C69 C70 C71 5.1(19) . . . . ? C69 C70 C71 C72 -4(2) . . . . ? C70 C71 C72 C67 0(2) . . . . ? C68 C67 C72 C71 3.0(18) . . . . ? P2 C67 C72 C71 -177.7(10) . . . . ? C82 Pd2 P3 C121 -132.0(4) . . . . ? P4 Pd2 P3 C121 -164(2) . . . . ? Cl2 Pd2 P3 C121 47.7(3) . . . . ? C82 Pd2 P3 C115 108.4(4) . . . . ? P4 Pd2 P3 C115 76(2) . . . . ? Cl2 Pd2 P3 C115 -71.9(3) . . . . ? C82 Pd2 P3 C109 -13.6(5) . . . . ? P4 Pd2 P3 C109 -46(2) . . . . ? Cl2 Pd2 P3 C109 166.2(4) . . . . ? C82 Pd2 P4 C133 -102.8(4) . . . . ? P3 Pd2 P4 C133 -71(2) . . . . ? Cl2 Pd2 P4 C133 77.4(3) . . . . ? C82 Pd2 P4 C139 136.9(4) . . . . ? P3 Pd2 P4 C139 169(2) . . . . ? Cl2 Pd2 P4 C139 -42.9(4) . . . . ? C82 Pd2 P4 C127 17.2(4) . . . . ? P3 Pd2 P4 C127 49(2) . . . . ? Cl2 Pd2 P4 C127 -162.5(4) . . . . ? N95 Zn2 N93 C73 -82(4) . . . . ? N96 Zn2 N93 C73 1.1(8) . . . . ? N94 Zn2 N93 C73 179.9(8) . . . . ? N95 Zn2 N93 C76 101(4) . . . . ? N96 Zn2 N93 C76 -175.4(8) . . . . ? N94 Zn2 N93 C76 3.3(8) . . . . ? N95 Zn2 N94 C78 177.3(8) . . . . ? N96 Zn2 N94 C78 58(13) . . . . ? N93 Zn2 N94 C78 -7.4(8) . . . . ? N95 Zn2 N94 C81 0.5(7) . . . . ? N96 Zn2 N94 C81 -119(13) . . . . ? N93 Zn2 N94 C81 175.7(7) . . . . ? N96 Zn2 N95 C86 2.3(8) . . . . ? N93 Zn2 N95 C86 86(4) . . . . ? N94 Zn2 N95 C86 -176.5(8) . . . . ? N96 Zn2 N95 C83 -176.1(8) . . . . ? N93 Zn2 N95 C83 -93(4) . . . . ? N94 Zn2 N95 C83 5.1(8) . . . . ? N95 Zn2 N96 C91 177.7(9) . . . . ? N93 Zn2 N96 C91 2.4(9) . . . . ? N94 Zn2 N96 C91 -63(13) . . . . ? N95 Zn2 N96 C88 -6.4(9) . . . . ? N93 Zn2 N96 C88 178.4(9) . . . . ? N94 Zn2 N96 C88 113(13) . . . . ? C76 N93 C73 C92 174.6(10) . . . . ? Zn2 N93 C73 C92 -2.5(15) . . . . ? C76 N93 C73 C74 -3.0(11) . . . . ? Zn2 N93 C73 C74 179.9(7) . . . . ? C92 C73 C74 C75 -174.2(11) . . . . ? N93 C73 C74 C75 3.4(12) . . . . ? C73 C74 C75 C76 -2.4(12) . . . . ? C73 N93 C76 C77 -176.3(9) . . . . ? Zn2 N93 C76 C77 0.8(14) . . . . ? C73 N93 C76 C75 1.6(10) . . . . ? Zn2 N93 C76 C75 178.6(6) . . . . ? C74 C75 C76 N93 0.5(11) . . . . ? C74 C75 C76 C77 178.4(10) . . . . ? N93 C76 C77 C78 -2.9(16) . . . . ? C75 C76 C77 C78 179.6(9) . . . . ? N93 C76 C77 C97 177.2(9) . . . . ? C75 C76 C77 C97 -0.3(15) . . . . ? C81 N94 C78 C77 -174.9(9) . . . . ? Zn2 N94 C78 C77 7.9(14) . . . . ? C81 N94 C78 C79 1.0(10) . . . . ? Zn2 N94 C78 C79 -176.2(6) . . . . ? C76 C77 C78 N94 -1.6(16) . . . . ? C97 C77 C78 N94 178.3(9) . . . . ? C76 C77 C78 C79 -176.9(9) . . . . ? C97 C77 C78 C79 3.0(14) . . . . ? N94 C78 C79 C80 -0.1(11) . . . . ? C77 C78 C79 C80 175.8(9) . . . . ? C78 C79 C80 C81 -0.8(11) . . . . ? C78 N94 C81 C82 177.9(9) . . . . ? Zn2 N94 C81 C82 -4.7(13) . . . . ? C78 N94 C81 C80 -1.6(10) . . . . ? Zn2 N94 C81 C80 175.8(6) . . . . ? C79 C80 C81 N94 1.5(11) . . . . ? C79 C80 C81 C82 -178.0(9) . . . . ? N94 C81 C82 C83 3.7(15) . . . . ? C80 C81 C82 C83 -176.9(9) . . . . ? N94 C81 C82 Pd2 178.1(7) . . . . ? C80 C81 C82 Pd2 -2.5(12) . . . . ? P4 Pd2 C82 C81 89.8(7) . . . . ? P3 Pd2 C82 C81 -89.0(7) . . . . ? Cl2 Pd2 C82 C81 -101(13) . . . . ? P4 Pd2 C82 C83 -95.5(7) . . . . ? P3 Pd2 C82 C83 85.8(7) . . . . ? Cl2 Pd2 C82 C83 74(13) . . . . ? C81 C82 C83 N95 2.9(15) . . . . ? Pd2 C82 C83 N95 -171.5(7) . . . . ? C81 C82 C83 C84 179.2(9) . . . . ? Pd2 C82 C83 C84 4.8(12) . . . . ? C86 N95 C83 C82 173.8(9) . . . . ? Zn2 N95 C83 C82 -7.5(13) . . . . ? C86 N95 C83 C84 -3.0(10) . . . . ? Zn2 N95 C83 C84 175.6(6) . . . . ? C82 C83 C84 C85 -175.4(9) . . . . ? N95 C83 C84 C85 1.5(11) . . . . ? C83 C84 C85 C86 0.6(11) . . . . ? C83 N95 C86 C87 -179.4(9) . . . . ? Zn2 N95 C86 C87 2.0(14) . . . . ? C83 N95 C86 C85 3.4(10) . . . . ? Zn2 N95 C86 C85 -175.2(6) . . . . ? C84 C85 C86 C87 -179.7(10) . . . . ? C84 C85 C86 N95 -2.5(11) . . . . ? N95 C86 C87 C88 -4.0(17) . . . . ? C85 C86 C87 C88 172.7(10) . . . . ? N95 C86 C87 C103 176.2(9) . . . . ? C85 C86 C87 C103 -7.1(15) . . . . ? C86 C87 C88 N96 -0.5(18) . . . . ? C103 C87 C88 N96 179.3(10) . . . . ? C86 C87 C88 C89 -179.3(11) . . . . ? C103 C87 C88 C89 0.5(16) . . . . ? C91 N96 C88 C87 -176.7(10) . . . . ? Zn2 N96 C88 C87 6.6(15) . . . . ? C91 N96 C88 C89 2.2(12) . . . . ? Zn2 N96 C88 C89 -174.5(7) . . . . ? C87 C88 C89 C90 177.0(11) . . . . ? N96 C88 C89 C90 -1.9(13) . . . . ? C88 C89 C90 C91 0.7(13) . . . . ? C88 N96 C91 C92 178.4(11) . . . . ? Zn2 N96 C91 C92 -4.9(17) . . . . ? C88 N96 C91 C90 -1.8(13) . . . . ? Zn2 N96 C91 C90 174.9(8) . . . . ? C89 C90 C91 N96 0.7(14) . . . . ? C89 C90 C91 C92 -179.6(11) . . . . ? N93 C73 C92 C91 0.3(19) . . . . ? C74 C73 C92 C91 177.5(11) . . . . ? N96 C91 C92 C73 4(2) . . . . ? C90 C91 C92 C73 -176.1(12) . . . . ? C76 C77 C97 C102 -118.1(10) . . . . ? C78 C77 C97 C102 62.0(13) . . . . ? C76 C77 C97 C98 58.7(13) . . . . ? C78 C77 C97 C98 -121.2(10) . . . . ? C102 C97 C98 C99 0.9(14) . . . . ? C77 C97 C98 C99 -176.0(9) . . . . ? C97 C98 C99 C100 -0.8(16) . . . . ? C98 C99 C100 C101 -0.5(17) . . . . ? C99 C100 C101 C102 1.7(17) . . . . ? C100 C101 C102 C97 -1.6(17) . . . . ? C98 C97 C102 C101 0.2(14) . . . . ? C77 C97 C102 C101 177.1(10) . . . . ? C86 C87 C103 C104 -66.5(15) . . . . ? C88 C87 C103 C104 113.7(13) . . . . ? C86 C87 C103 C108 111.4(12) . . . . ? C88 C87 C103 C108 -68.4(14) . . . . ? C108 C103 C104 C105 -0.3(19) . . . . ? C87 C103 C104 C105 177.7(12) . . . . ? C103 C104 C105 C106 -4(2) . . . . ? C104 C105 C106 C107 4(2) . . . . ? C105 C106 C107 C108 0(2) . . . . ? C104 C103 C108 C107 5.0(17) . . . . ? C87 C103 C108 C107 -173.0(11) . . . . ? C106 C107 C108 C103 -5.1(18) . . . . ? C121 P3 C109 C114 26.6(9) . . . . ? C115 P3 C109 C114 136.6(8) . . . . ? Pd2 P3 C109 C114 -97.4(8) . . . . ? C121 P3 C109 C110 -160.6(8) . . . . ? C115 P3 C109 C110 -50.6(9) . . . . ? Pd2 P3 C109 C110 75.4(8) . . . . ? C114 C109 C110 C111 -0.9(15) . . . . ? P3 C109 C110 C111 -173.7(8) . . . . ? C109 C110 C111 C112 2.4(16) . . . . ? C110 C111 C112 C113 -2.4(16) . . . . ? C111 C112 C113 C114 0.8(18) . . . . ? C110 C109 C114 C113 -0.7(15) . . . . ? P3 C109 C114 C113 171.9(8) . . . . ? C112 C113 C114 C109 0.8(17) . . . . ? C121 P3 C115 C120 -98.4(8) . . . . ? C109 P3 C115 C120 153.6(8) . . . . ? Pd2 P3 C115 C120 25.5(9) . . . . ? C121 P3 C115 C116 81.0(8) . . . . ? C109 P3 C115 C116 -27.0(9) . . . . ? Pd2 P3 C115 C116 -155.1(7) . . . . ? C120 C115 C116 C117 1.5(15) . . . . ? P3 C115 C116 C117 -177.9(8) . . . . ? C115 C116 C117 C118 -1.7(16) . . . . ? C116 C117 C118 C119 3.1(16) . . . . ? C117 C118 C119 C120 -4.3(15) . . . . ? C116 C115 C120 C119 -2.8(14) . . . . ? P3 C115 C120 C119 176.6(8) . . . . ? C118 C119 C120 C115 4.2(15) . . . . ? C115 P3 C121 C122 -24.0(10) . . . . ? C109 P3 C121 C122 85.8(9) . . . . ? Pd2 P3 C121 C122 -147.9(8) . . . . ? C115 P3 C121 C126 163.5(8) . . . . ? C109 P3 C121 C126 -86.7(9) . . . . ? Pd2 P3 C121 C126 39.6(9) . . . . ? C126 C121 C122 C123 0.4(17) . . . . ? P3 C121 C122 C123 -172.0(9) . . . . ? C121 C122 C123 C124 -0.5(19) . . . . ? C122 C123 C124 C125 0.5(19) . . . . ? C123 C124 C125 C126 -0.5(19) . . . . ? C122 C121 C126 C125 -0.4(17) . . . . ? P3 C121 C126 C125 172.4(9) . . . . ? C124 C125 C126 C121 0.5(18) . . . . ? C133 P4 C127 C128 -127.9(8) . . . . ? C139 P4 C127 C128 -17.7(9) . . . . ? Pd2 P4 C127 C128 107.2(8) . . . . ? C133 P4 C127 C132 55.6(8) . . . . ? C139 P4 C127 C132 165.9(8) . . . . ? Pd2 P4 C127 C132 -69.2(8) . . . . ? C132 C127 C128 C129 0.1(15) . . . . ? P4 C127 C128 C129 -176.3(7) . . . . ? C127 C128 C129 C130 -0.6(15) . . . . ? C128 C129 C130 C131 1.3(16) . . . . ? C129 C130 C131 C132 -1.6(16) . . . . ? C128 C127 C132 C131 -0.3(14) . . . . ? P4 C127 C132 C131 176.1(7) . . . . ? C130 C131 C132 C127 1.1(15) . . . . ? C139 P4 C133 C138 -88.8(10) . . . . ? C127 P4 C133 C138 18.8(10) . . . . ? Pd2 P4 C133 C138 147.1(8) . . . . ? C139 P4 C133 C134 90.3(9) . . . . ? C127 P4 C133 C134 -162.1(8) . . . . ? Pd2 P4 C133 C134 -33.8(9) . . . . ? C138 C133 C134 C135 -2.1(16) . . . . ? P4 C133 C134 C135 178.8(9) . . . . ? C133 C134 C135 C136 2.4(18) . . . . ? C134 C135 C136 C137 -4(2) . . . . ? C135 C136 C137 C138 6(2) . . . . ? C136 C137 C138 C133 -6.1(18) . . . . ? C134 C133 C138 C137 4.0(16) . . . . ? P4 C133 C138 C137 -176.9(9) . . . . ? C133 P4 C139 C140 35.6(10) . . . . ? C127 P4 C139 C140 -72.4(10) . . . . ? Pd2 P4 C139 C140 159.5(8) . . . . ? C133 P4 C139 C144 -150.4(8) . . . . ? C127 P4 C139 C144 101.7(9) . . . . ? Pd2 P4 C139 C144 -26.5(9) . . . . ? C144 C139 C140 C141 -1.6(18) . . . . ? P4 C139 C140 C141 172.5(10) . . . . ? C139 C140 C141 C142 0(2) . . . . ? C140 C141 C142 C143 2(2) . . . . ? C141 C142 C143 C144 -3(2) . . . . ? C140 C139 C144 C143 0.8(16) . . . . ? P4 C139 C144 C143 -173.6(9) . . . . ? C142 C143 C144 C139 1.4(19) . . . . ? _diffrn_measured_fraction_theta_max 0.923 _diffrn_reflns_theta_full 27.87 _diffrn_measured_fraction_theta_full 0.923 _refine_diff_density_max 2.841 _refine_diff_density_min -1.383 _refine_diff_density_rms 0.162