data_S4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C76 H104 Cl2 N4 P2 Pd2, C12 H12' _chemical_formula_sum 'C88 H116 Cl2 N4 P2 Pd2' _chemical_formula_weight 1575.49 _chemical_absolute_configuration rm 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pd' 'Pd' -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 11.440(2) _cell_length_b 16.326(3) _cell_length_c 41.174(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7690(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.361 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3312 _exptl_absorpt_coefficient_mu 0.627 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6338 _exptl_absorpt_correction_T_max 0.9285 _exptl_absorpt_process_details 'Sadabs' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'BRUKER APEX' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 50377 _diffrn_reflns_av_R_equivalents 0.1659 _diffrn_reflns_av_sigmaI/netI 0.2274 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -53 _diffrn_reflns_limit_l_max 53 _diffrn_reflns_theta_min 0.99 _diffrn_reflns_theta_max 28.39 _reflns_number_total 19097 _reflns_number_gt 11494 _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 full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0196P)^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 riding _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 0.05(3) _refine_ls_number_reflns 19097 _refine_ls_number_parameters 858 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1524 _refine_ls_R_factor_gt 0.0899 _refine_ls_wR_factor_ref 0.1404 _refine_ls_wR_factor_gt 0.1213 _refine_ls_goodness_of_fit_ref 0.981 _refine_ls_restrained_S_all 0.981 _refine_ls_shift/su_max 0.001 _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 -0.89440(5) -0.91404(4) -0.239131(14) 0.01385(13) Uani 1 1 d . . . Cl1 Cl -0.68086(19) -0.89828(13) -0.08436(4) 0.0222(5) Uani 1 1 d . . . N1 N -0.5442(6) -0.8090(4) -0.02652(16) 0.0190(16) Uani 1 1 d . . . N2 N -0.4711(8) -1.1719(5) 0.0353(2) 0.049(3) Uani 1 1 d . . . P1 P -0.7542(2) -1.03272(13) -0.02143(5) 0.0159(5) Uani 1 1 d . . . C1 C -0.5460(10) -1.1266(5) 0.0369(2) 0.031(3) Uani 1 1 d . . . C2 C -0.6439(8) -1.0683(5) 0.04186(17) 0.022(2) Uani 1 1 d . . . H2A H -0.6114 -1.0125 0.0377 0.027 Uiso 1 1 calc R . . C3 C -0.6757(9) -1.0710(6) 0.07798(18) 0.043(3) Uani 1 1 d . . . H3A H -0.6047 -1.0645 0.0911 0.064 Uiso 1 1 calc R . . H3B H -0.7124 -1.1237 0.0831 0.064 Uiso 1 1 calc R . . H3C H -0.7303 -1.0264 0.0830 0.064 Uiso 1 1 calc R . . C4 C -0.7509(7) -1.0770(5) 0.02014(17) 0.022(2) Uani 1 1 d . . . H4A H -0.8178 -1.0533 0.0321 0.027 Uiso 1 1 calc R . . H4B H -0.7667 -1.1363 0.0179 0.027 Uiso 1 1 calc R . . C13 C -0.4609(8) -0.8091(5) -0.05418(18) 0.026(2) Uani 1 1 d . . . H13A H -0.4082 -0.7620 -0.0523 0.038 Uiso 1 1 calc R . . H13B H -0.5045 -0.8055 -0.0746 0.038 Uiso 1 1 calc R . . H13C H -0.4152 -0.8599 -0.0539 0.038 Uiso 1 1 calc R . . C14 C -0.6073(8) -0.7290(4) -0.0283(2) 0.027(2) Uani 1 1 d . . . H14A H -0.5504 -0.6841 -0.0284 0.041 Uiso 1 1 calc R . . H14B H -0.6589 -0.7234 -0.0094 0.041 Uiso 1 1 calc R . . H14C H -0.6540 -0.7270 -0.0482 0.041 Uiso 1 1 calc R . . C15 C -0.4791(8) -0.8142(5) 0.00511(19) 0.023(2) Uani 1 1 d . . . H15A H -0.4383 -0.7611 0.0094 0.028 Uiso 1 1 calc R . . C16 C -0.3907(8) -0.8838(5) 0.00504(19) 0.027(2) Uani 1 1 d . . . H16A H -0.3301 -0.8727 -0.0112 0.040 Uiso 1 1 calc R . . H16B H -0.4303 -0.9353 -0.0003 0.040 Uiso 1 1 calc R . . H16C H -0.3546 -0.8883 0.0266 0.040 Uiso 1 1 calc R . . C18 C -0.6655(7) -0.8746(4) 0.02039(17) 0.0142(17) Uiso 1 1 d . . . C19 C -0.7587(8) -0.8833(5) 0.04409(18) 0.020(2) Uani 1 1 d . . . H19A H -0.8255 -0.9150 0.0386 0.024 Uiso 1 1 calc R . . C20 C -0.7535(8) -0.8480(5) 0.07357(19) 0.020(2) Uani 1 1 d . . . H20A H -0.8181 -0.8535 0.0879 0.024 Uiso 1 1 calc R . . C21 C -0.6547(8) -0.8028(5) 0.08396(19) 0.0184(19) Uani 1 1 d . . . C22 C -0.6476(8) -0.7659(5) 0.11523(18) 0.021(2) Uani 1 1 d . . . H22A H -0.7113 -0.7709 0.1299 0.025 Uiso 1 1 calc R . . C23 C -0.5527(8) -0.7245(5) 0.1242(2) 0.027(2) Uiso 1 1 d . . . H23A H -0.5483 -0.7019 0.1454 0.032 Uiso 1 1 calc R . . C24 C -0.4606(8) -0.7140(5) 0.1029(2) 0.027(2) Uani 1 1 d . . . H24A H -0.3945 -0.6827 0.1093 0.032 Uiso 1 1 calc R . . C25 C -0.4641(8) -0.7479(5) 0.07289(19) 0.020(2) Uani 1 1 d . . . H25A H -0.3992 -0.7407 0.0588 0.024 Uiso 1 1 calc R . . C26 C -0.5594(7) -0.7930(5) 0.06218(18) 0.0144(18) Uani 1 1 d . . . C27 C -0.5718(7) -0.8283(4) 0.03047(18) 0.0134(18) Uani 1 1 d . . . C28 C -0.9151(7) -1.0342(5) -0.03159(19) 0.0187(19) Uani 1 1 d . . . C29 C -0.9377(8) -0.9926(5) -0.06445(19) 0.024(2) Uani 1 1 d . . . H29A H -0.8954 -1.0224 -0.0818 0.029 Uiso 1 1 calc R . . H29B H -0.9077 -0.9357 -0.0639 0.029 Uiso 1 1 calc R . . C30 C -0.9798(7) -0.9794(5) -0.00655(18) 0.0181(19) Uani 1 1 d . . . H30A H -0.9665 -1.0011 0.0156 0.022 Uiso 1 1 calc R . . H30B H -0.9479 -0.9231 -0.0075 0.022 Uiso 1 1 calc R . . C31 C -0.9710(8) -1.1202(4) -0.0304(2) 0.021(2) Uani 1 1 d . . . H31A H -0.9331 -1.1562 -0.0466 0.025 Uiso 1 1 calc R . . H31B H -0.9587 -1.1445 -0.0086 0.025 Uiso 1 1 calc R . . C32 C -1.1317(8) -0.9386(5) -0.04664(17) 0.027(2) Uani 1 1 d . . . H32A H -1.0999 -0.8822 -0.0469 0.033 Uiso 1 1 calc R . . H32B H -1.2164 -0.9359 -0.0514 0.033 Uiso 1 1 calc R . . C33 C -1.1118(8) -0.9772(5) -0.01364(19) 0.025(2) Uani 1 1 d . . . H33A H -1.1512 -0.9429 0.0032 0.030 Uiso 1 1 calc R . . C34 C -1.1635(8) -1.0631(5) -0.01270(19) 0.029(2) Uani 1 1 d . . . H34A H -1.1540 -1.0870 0.0092 0.035 Uiso 1 1 calc R . . H34B H -1.2480 -1.0611 -0.0178 0.035 Uiso 1 1 calc R . . C35 C -1.1003(8) -1.1145(5) -0.0374(2) 0.025(2) Uani 1 1 d . . . H35A H -1.1341 -1.1710 -0.0370 0.030 Uiso 1 1 calc R . . C36 C -1.1188(8) -1.0778(6) -0.07141(18) 0.031(2) Uani 1 1 d . . . H36A H -1.0790 -1.1121 -0.0879 0.037 Uiso 1 1 calc R . . H36B H -1.2032 -1.0764 -0.0766 0.037 Uiso 1 1 calc R . . C37 C -1.0692(8) -0.9916(5) -0.0722(2) 0.027(2) Uani 1 1 d . . . H37A H -1.0817 -0.9674 -0.0942 0.032 Uiso 1 1 calc R . . C38 C -0.6704(8) -1.1101(4) -0.04717(17) 0.0170(18) Uani 1 1 d . . . C39 C -0.5402(7) -1.0831(5) -0.04595(19) 0.025(2) Uani 1 1 d . . . H39A H -0.5322 -1.0274 -0.0552 0.031 Uiso 1 1 calc R . . H39B H -0.5131 -1.0817 -0.0231 0.031 Uiso 1 1 calc R . . C40 C -0.7090(8) -1.1112(5) -0.08293(18) 0.024(2) Uani 1 1 d . . . H40A H -0.7915 -1.1292 -0.0843 0.029 Uiso 1 1 calc R . . H40B H -0.7038 -1.0552 -0.0920 0.029 Uiso 1 1 calc R . . C41 C -0.6799(9) -1.1993(4) -0.03382(18) 0.026(2) Uani 1 1 d . . . H41A H -0.6542 -1.2007 -0.0109 0.031 Uiso 1 1 calc R . . H41B H -0.7622 -1.2178 -0.0348 0.031 Uiso 1 1 calc R . . C42 C -0.4644(9) -1.1441(5) -0.0657(2) 0.033(2) Uani 1 1 d . . . H42A H -0.3809 -1.1262 -0.0646 0.040 Uiso 1 1 calc R . . C43 C -0.4743(9) -1.2303(5) -0.0518(2) 0.037(3) Uani 1 1 d . . . H43A H -0.4483 -1.2310 -0.0289 0.044 Uiso 1 1 calc R . . H43B H -0.4246 -1.2686 -0.0643 0.044 Uiso 1 1 calc R . . C44 C -0.6034(9) -1.2563(5) -0.0541(2) 0.027(2) Uani 1 1 d . . . H44A H -0.6112 -1.3133 -0.0454 0.033 Uiso 1 1 calc R . . C45 C -0.6434(9) -1.2558(5) -0.0894(2) 0.029(2) Uani 1 1 d . . . H45A H -0.7258 -1.2741 -0.0908 0.035 Uiso 1 1 calc R . . H45B H -0.5948 -1.2939 -0.1023 0.035 Uiso 1 1 calc R . . C46 C -0.6321(8) -1.1690(5) -0.1029(2) 0.027(2) Uani 1 1 d . . . H46A H -0.6581 -1.1682 -0.1261 0.033 Uiso 1 1 calc R . . C47 C -0.5045(8) -1.1432(6) -0.1008(2) 0.032(2) Uani 1 1 d . . . H47A H -0.4557 -1.1812 -0.1137 0.038 Uiso 1 1 calc R . . H47B H -0.4951 -1.0875 -0.1099 0.038 Uiso 1 1 calc R . . Pd2 Pd -0.66675(5) -0.90669(4) -0.026056(13) 0.01454(14) Uani 1 1 d . . . P1A P -0.96892(19) -0.92387(13) -0.29091(5) 0.0157(5) Uani 1 1 d . . . Cl2 Cl -1.0119(2) -0.79811(13) -0.22397(5) 0.0214(5) Uani 1 1 d . . . N1A N -0.7979(6) -0.8979(4) -0.19510(14) 0.0161(15) Uani 1 1 d . . . N2A N -0.6472(7) -0.8793(5) -0.35444(19) 0.038(2) Uani 1 1 d . . . C1A C -0.6937(8) -0.9261(6) -0.3385(2) 0.028(2) Uani 1 1 d . . . C2A C -0.7520(8) -0.9903(5) -0.31853(19) 0.019(2) Uani 1 1 d . . . H2AA H -0.7257 -0.9837 -0.2955 0.023 Uiso 1 1 calc R . . C3A C -0.7022(8) -1.0719(5) -0.33169(19) 0.037(3) Uani 1 1 d . . . H3AA H -0.6167 -1.0709 -0.3303 0.055 Uiso 1 1 calc R . . H3AB H -0.7258 -1.0789 -0.3544 0.055 Uiso 1 1 calc R . . H3AC H -0.7325 -1.1175 -0.3187 0.055 Uiso 1 1 calc R . . C4A C -0.8846(7) -0.9900(4) -0.31905(18) 0.0149(18) Uiso 1 1 d . . . H4AA H -0.9105 -1.0471 -0.3153 0.018 Uiso 1 1 calc R . . H4AB H -0.9088 -0.9754 -0.3414 0.018 Uiso 1 1 calc R . . C13A C -0.8496(8) -0.9483(5) -0.16785(18) 0.026(2) Uani 1 1 d . . . H13D H -0.8044 -0.9394 -0.1479 0.039 Uiso 1 1 calc R . . H13E H -0.8469 -1.0065 -0.1737 0.039 Uiso 1 1 calc R . . H13F H -0.9309 -0.9318 -0.1643 0.039 Uiso 1 1 calc R . . C14A C -0.7856(7) -0.8140(5) -0.18172(19) 0.021(2) Uani 1 1 d . . . H14D H -0.7398 -0.8160 -0.1616 0.031 Uiso 1 1 calc R . . H14E H -0.8633 -0.7915 -0.1771 0.031 Uiso 1 1 calc R . . H14F H -0.7457 -0.7791 -0.1976 0.031 Uiso 1 1 calc R . . C15A C -0.6807(7) -0.9313(4) -0.20360(19) 0.0193(19) Uani 1 1 d . . . H15B H -0.6345 -0.9393 -0.1832 0.023 Uiso 1 1 calc R . . C16A C -0.6139(8) -0.8747(5) -0.22601(19) 0.028(2) Uani 1 1 d . . . H16D H -0.5383 -0.8994 -0.2314 0.042 Uiso 1 1 calc R . . H16E H -0.6011 -0.8220 -0.2152 0.042 Uiso 1 1 calc R . . H16F H -0.6590 -0.8660 -0.2459 0.042 Uiso 1 1 calc R . . C18A C -0.7970(7) -1.0154(5) -0.23932(19) 0.0160(18) Uani 1 1 d . . . C19A C -0.8210(7) -1.0947(5) -0.25378(16) 0.0202(18) Uani 1 1 d . . . H19B H -0.8884 -1.1006 -0.2671 0.024 Uiso 1 1 calc R . . C20A C -0.7521(7) -1.1599(5) -0.24913(17) 0.0145(18) Uiso 1 1 d . . . H20B H -0.7714 -1.2098 -0.2598 0.017 Uiso 1 1 calc R . . C21A C -0.6521(8) -1.1578(5) -0.22913(18) 0.021(2) Uani 1 1 d . . . C22A C -0.5826(8) -1.2254(5) -0.2229(2) 0.027(2) Uani 1 1 d . . . H22B H -0.5991 -1.2758 -0.2335 0.033 Uiso 1 1 calc R . . C23A C -0.4897(10) -1.2208(6) -0.2016(2) 0.043(3) Uani 1 1 d . . . H23B H -0.4431 -1.2679 -0.1976 0.051 Uiso 1 1 calc R . . C24A C -0.4640(9) -1.1479(6) -0.1859(2) 0.034(3) Uani 1 1 d . . . H24B H -0.4001 -1.1449 -0.1712 0.041 Uiso 1 1 calc R . . C25A C -0.5316(7) -1.0800(6) -0.19178(18) 0.023(2) Uani 1 1 d . . . H25B H -0.5128 -1.0306 -0.1808 0.028 Uiso 1 1 calc R . . C26A C -0.6279(7) -1.0797(6) -0.21337(19) 0.027(2) Uani 1 1 d . . . C27A C -0.7020(7) -1.0132(5) -0.21907(18) 0.0139(18) Uiso 1 1 d . . . C28A C -1.1202(7) -0.9696(5) -0.29193(18) 0.0158(18) Uani 1 1 d . . . C29A C -1.1773(8) -0.9704(5) -0.32553(18) 0.022(2) Uani 1 1 d . . . H29C H -1.1282 -1.0020 -0.3409 0.026 Uiso 1 1 calc R . . H29D H -1.1846 -0.9138 -0.3338 0.026 Uiso 1 1 calc R . . C30A C -1.1989(7) -0.9254(5) -0.26719(18) 0.020(2) Uani 1 1 d . . . H30C H -1.1621 -0.9278 -0.2454 0.024 Uiso 1 1 calc R . . H30D H -1.2067 -0.8671 -0.2734 0.024 Uiso 1 1 calc R . . C31A C -1.1120(8) -1.0604(4) -0.27981(19) 0.022(2) Uani 1 1 d . . . H31C H -1.0627 -1.0924 -0.2949 0.026 Uiso 1 1 calc R . . H31D H -1.0746 -1.0616 -0.2581 0.026 Uiso 1 1 calc R . . C32A C -1.2320(8) -1.0988(6) -0.2778(2) 0.030(2) Uani 1 1 d . . . H32C H -1.2241 -1.1568 -0.2703 0.036 Uiso 1 1 calc R . . C33A C -1.2879(8) -1.0978(5) -0.31138(19) 0.026(2) Uani 1 1 d . . . H33B H -1.2391 -1.1295 -0.3268 0.031 Uiso 1 1 calc R . . H33C H -1.3662 -1.1236 -0.3104 0.031 Uiso 1 1 calc R . . C34A C -1.2989(8) -1.0099(5) -0.3229(2) 0.027(2) Uani 1 1 d . . . H34C H -1.3372 -1.0092 -0.3448 0.032 Uiso 1 1 calc R . . C35A C -1.3736(8) -0.9620(5) -0.29906(19) 0.023(2) Uani 1 1 d . . . H35B H -1.3808 -0.9045 -0.3065 0.027 Uiso 1 1 calc R . . H35C H -1.4529 -0.9860 -0.2981 0.027 Uiso 1 1 calc R . . C36A C -1.3187(8) -0.9640(5) -0.2656(2) 0.027(2) Uani 1 1 d . . . H36C H -1.3687 -0.9323 -0.2502 0.032 Uiso 1 1 calc R . . C37A C -1.3084(8) -1.0519(5) -0.25379(19) 0.026(2) Uani 1 1 d . . . H37B H -1.3868 -1.0773 -0.2525 0.031 Uiso 1 1 calc R . . H37C H -1.2727 -1.0531 -0.2319 0.031 Uiso 1 1 calc R . . C38A C -0.9677(7) -0.8204(5) -0.31209(17) 0.0127(17) Uani 1 1 d . . . C39A C -0.9560(8) -0.8274(4) -0.34949(17) 0.0159(19) Uani 1 1 d . . . H39C H -0.8855 -0.8598 -0.3548 0.019 Uiso 1 1 calc R . . H39D H -1.0249 -0.8566 -0.3583 0.019 Uiso 1 1 calc R . . C40A C -0.8606(7) -0.7737(5) -0.29952(18) 0.020(2) Uani 1 1 d . . . H40C H -0.7894 -0.8065 -0.3038 0.024 Uiso 1 1 calc R . . H40D H -0.8676 -0.7664 -0.2757 0.024 Uiso 1 1 calc R . . C41A C -1.0768(7) -0.7684(4) -0.30512(18) 0.0164(19) Uani 1 1 d . . . H41C H -1.1469 -0.7963 -0.3139 0.020 Uiso 1 1 calc R . . H41D H -1.0870 -0.7623 -0.2814 0.020 Uiso 1 1 calc R . . C42A C -0.8480(8) -0.6895(5) -0.31573(19) 0.024(2) Uani 1 1 d . . . H42B H -0.7771 -0.6610 -0.3071 0.028 Uiso 1 1 calc R . . C43A C -0.9590(8) -0.6395(5) -0.3072(2) 0.025(2) Uani 1 1 d . . . H43C H -0.9660 -0.6335 -0.2834 0.031 Uiso 1 1 calc R . . H43D H -0.9539 -0.5841 -0.3170 0.031 Uiso 1 1 calc R . . C44A C -1.0650(8) -0.6845(5) -0.32060(18) 0.021(2) Uani 1 1 d . . . H44B H -1.1367 -0.6518 -0.3156 0.025 Uiso 1 1 calc R . . C45A C -1.0538(8) -0.6932(5) -0.35783(18) 0.026(2) Uani 1 1 d . . . H45C H -1.1240 -0.7209 -0.3667 0.031 Uiso 1 1 calc R . . H45D H -1.0478 -0.6384 -0.3679 0.031 Uiso 1 1 calc R . . C46A C -0.9469(8) -0.7425(5) -0.36551(19) 0.022(2) Uani 1 1 d . . . H46B H -0.9392 -0.7490 -0.3896 0.026 Uiso 1 1 calc R . . C47A C -0.8381(8) -0.6992(5) -0.35195(19) 0.026(2) Uani 1 1 d . . . H47C H -0.7674 -0.7316 -0.3572 0.031 Uiso 1 1 calc R . . H47D H -0.8300 -0.6446 -0.3622 0.031 Uiso 1 1 calc R . . C100 C -0.5783(11) -0.6176(6) -0.1061(3) 0.050(4) Uani 1 1 d . . . H10A H -0.5280 -0.6593 -0.1141 0.059 Uiso 1 1 calc R . . C102 C -0.5337(10) -0.5431(7) -0.0971(2) 0.044(3) Uani 1 1 d . . . H10B H -0.4528 -0.5317 -0.0998 0.053 Uiso 1 1 calc R . . C103 C -0.6065(14) -0.4856(7) -0.0843(2) 0.055(3) Uani 1 1 d . . . H10C H -0.5751 -0.4351 -0.0769 0.065 Uiso 1 1 calc R . . C104 C -0.7224(15) -0.4990(9) -0.0819(3) 0.070(4) Uani 1 1 d . . . H10D H -0.7721 -0.4575 -0.0735 0.084 Uiso 1 1 calc R . . C105 C -0.7695(12) -0.5740(10) -0.0916(3) 0.073(4) Uani 1 1 d . . . H10E H -0.8509 -0.5848 -0.0900 0.088 Uiso 1 1 calc R . . C106 C -0.6934(12) -0.6312(7) -0.1036(2) 0.052(4) Uani 1 1 d . . . H10F H -0.7234 -0.6827 -0.1103 0.062 Uiso 1 1 calc R . . C107 C -0.3078(11) -0.9519(6) -0.1442(3) 0.049(3) Uani 1 1 d . . . H10G H -0.2809 -1.0016 -0.1349 0.058 Uiso 1 1 calc R . . C108 C -0.4058(10) -0.9159(7) -0.1317(2) 0.046(3) Uani 1 1 d . . . H10H H -0.4466 -0.9394 -0.1139 0.055 Uiso 1 1 calc R . . C109 C -0.4427(9) -0.8448(6) -0.1459(2) 0.042(3) Uani 1 1 d . . . H10I H -0.5105 -0.8181 -0.1378 0.050 Uiso 1 1 calc R . . C110 C -0.3834(11) -0.8114(6) -0.1715(2) 0.045(3) Uani 1 1 d . . . H11A H -0.4105 -0.7621 -0.1812 0.054 Uiso 1 1 calc R . . C111 C -0.2860(10) -0.8484(7) -0.1831(2) 0.047(3) Uani 1 1 d . . . H11B H -0.2443 -0.8250 -0.2008 0.057 Uiso 1 1 calc R . . C112 C -0.2480(9) -0.9198(8) -0.1693(3) 0.049(3) Uani 1 1 d . . . H11C H -0.1799 -0.9463 -0.1773 0.059 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 0.0147(3) 0.0167(3) 0.0101(3) -0.0019(3) -0.0015(3) 0.0028(3) Cl1 0.0232(12) 0.0275(12) 0.0160(10) 0.0004(9) -0.0022(9) -0.0037(10) N1 0.019(4) 0.025(4) 0.014(4) -0.006(3) -0.003(3) -0.006(3) N2 0.050(7) 0.044(6) 0.053(6) -0.018(5) -0.015(5) 0.029(5) P1 0.0176(12) 0.0209(11) 0.0092(11) -0.0023(9) -0.0032(10) 0.0023(9) C1 0.047(7) 0.025(5) 0.022(5) 0.005(4) -0.009(5) 0.004(5) C2 0.035(6) 0.018(5) 0.013(4) -0.002(3) -0.004(4) 0.000(4) C3 0.049(7) 0.061(7) 0.018(5) 0.013(5) 0.000(5) 0.014(6) C4 0.026(5) 0.019(5) 0.022(5) -0.001(4) -0.006(4) 0.002(4) C13 0.031(6) 0.037(5) 0.009(4) -0.005(4) -0.001(4) -0.013(5) C14 0.041(6) 0.018(4) 0.024(5) 0.005(4) -0.004(5) 0.002(4) C15 0.023(5) 0.025(5) 0.021(5) -0.010(4) 0.002(4) -0.009(4) C16 0.009(4) 0.044(6) 0.026(5) -0.002(4) -0.002(4) 0.009(4) C19 0.023(5) 0.015(4) 0.022(5) 0.004(4) 0.005(4) -0.002(4) C20 0.015(5) 0.030(5) 0.016(5) 0.002(4) 0.004(4) 0.005(4) C21 0.024(5) 0.013(4) 0.018(5) 0.000(4) -0.005(4) -0.005(4) C22 0.020(5) 0.026(5) 0.017(5) -0.002(4) 0.008(4) 0.001(4) C24 0.021(5) 0.023(5) 0.036(6) 0.000(4) -0.014(5) -0.010(4) C25 0.020(5) 0.027(5) 0.014(5) 0.000(4) -0.003(4) -0.007(4) C26 0.018(5) 0.021(4) 0.004(4) -0.003(3) -0.005(3) 0.003(4) C27 0.009(4) 0.021(4) 0.010(4) 0.000(4) -0.004(3) 0.008(3) C28 0.013(5) 0.023(4) 0.020(5) -0.007(4) 0.003(4) -0.004(4) C29 0.024(6) 0.027(5) 0.022(5) 0.004(4) -0.001(4) 0.005(4) C30 0.015(5) 0.028(5) 0.011(4) -0.005(4) -0.004(4) 0.006(4) C31 0.025(5) 0.024(4) 0.013(5) -0.005(4) 0.005(4) -0.003(4) C32 0.021(6) 0.039(6) 0.022(5) -0.011(4) -0.005(4) 0.003(4) C33 0.016(5) 0.039(5) 0.019(5) -0.010(4) -0.001(4) 0.014(4) C34 0.027(5) 0.033(5) 0.027(5) -0.003(4) 0.000(5) -0.005(5) C35 0.011(5) 0.024(5) 0.041(6) -0.011(4) -0.006(4) -0.008(4) C36 0.018(5) 0.048(6) 0.026(5) -0.023(5) 0.003(4) -0.008(5) C37 0.026(6) 0.037(6) 0.019(5) 0.004(4) 0.003(4) -0.004(4) C38 0.023(5) 0.016(4) 0.012(4) 0.002(3) 0.008(4) 0.001(4) C39 0.025(5) 0.016(4) 0.035(5) 0.002(4) 0.001(4) 0.002(4) C40 0.026(5) 0.016(5) 0.030(5) -0.002(4) 0.005(4) -0.002(4) C41 0.050(7) 0.006(4) 0.022(5) -0.001(3) 0.005(5) 0.006(4) C42 0.021(6) 0.040(6) 0.037(6) 0.003(5) 0.014(5) 0.003(5) C43 0.050(8) 0.039(6) 0.021(5) -0.001(5) 0.012(5) 0.021(5) C44 0.036(6) 0.018(4) 0.027(5) 0.009(4) 0.012(5) 0.008(4) C45 0.037(7) 0.021(5) 0.030(6) 0.001(4) 0.003(5) 0.001(4) C46 0.040(7) 0.022(5) 0.019(5) 0.006(4) -0.002(4) -0.001(4) C47 0.030(6) 0.036(6) 0.031(6) -0.006(5) 0.007(5) -0.001(5) Pd2 0.0156(3) 0.0172(3) 0.0108(3) -0.0010(3) 0.0005(3) -0.0012(3) P1A 0.0156(12) 0.0193(12) 0.0121(11) -0.0045(9) -0.0001(9) 0.0009(10) Cl2 0.0231(13) 0.0227(11) 0.0185(11) -0.0058(9) -0.0028(10) 0.0074(9) N1A 0.019(4) 0.009(3) 0.021(4) -0.004(3) 0.000(3) -0.004(3) N2A 0.032(6) 0.040(5) 0.042(5) 0.001(4) 0.012(4) 0.000(4) C1A 0.027(6) 0.033(6) 0.025(5) -0.016(4) 0.009(4) 0.009(4) C2A 0.019(5) 0.027(5) 0.011(4) -0.007(4) -0.003(4) 0.013(4) C3A 0.042(7) 0.043(6) 0.025(5) 0.007(5) 0.012(5) 0.013(5) C13A 0.032(6) 0.031(5) 0.015(5) 0.004(4) -0.010(4) 0.001(4) C14A 0.023(5) 0.017(4) 0.023(5) -0.010(4) -0.010(4) 0.008(4) C15A 0.012(5) 0.019(5) 0.027(5) -0.002(4) -0.003(4) -0.003(4) C16A 0.017(5) 0.040(5) 0.027(5) -0.008(4) -0.001(4) -0.009(4) C18A 0.012(4) 0.022(4) 0.014(4) 0.004(4) 0.003(4) 0.008(3) C19A 0.015(4) 0.030(5) 0.015(4) 0.003(4) -0.005(3) -0.011(4) C21A 0.025(6) 0.030(5) 0.007(4) 0.009(4) 0.001(4) 0.004(4) C22A 0.020(6) 0.030(5) 0.032(5) 0.007(4) 0.005(4) 0.010(4) C23A 0.052(8) 0.051(7) 0.025(6) 0.019(5) -0.016(5) 0.012(6) C24A 0.027(6) 0.051(7) 0.025(6) 0.006(5) 0.005(5) 0.007(5) C25A 0.015(5) 0.039(6) 0.016(4) -0.002(4) -0.002(4) 0.001(5) C26A 0.016(5) 0.041(6) 0.024(5) 0.012(5) 0.000(4) 0.004(4) C28A 0.010(4) 0.025(4) 0.012(4) 0.003(4) 0.003(4) -0.004(4) C29A 0.030(6) 0.021(4) 0.014(4) 0.005(4) 0.001(4) -0.002(4) C30A 0.028(5) 0.015(4) 0.017(5) -0.009(4) -0.001(4) 0.007(4) C31A 0.023(5) 0.022(4) 0.022(5) 0.002(4) -0.006(4) 0.002(4) C32A 0.033(6) 0.019(5) 0.039(6) 0.011(5) -0.005(5) -0.004(5) C33A 0.030(5) 0.016(5) 0.033(5) -0.004(4) -0.003(4) -0.014(4) C34A 0.031(6) 0.026(5) 0.024(5) -0.001(4) -0.017(4) 0.003(4) C35A 0.018(5) 0.019(4) 0.032(5) 0.002(4) -0.006(4) 0.000(4) C36A 0.019(5) 0.041(5) 0.020(5) -0.002(4) -0.002(4) 0.001(4) C37A 0.029(6) 0.030(5) 0.018(5) 0.009(4) -0.002(4) -0.008(4) C38A 0.011(4) 0.020(4) 0.008(4) -0.005(3) 0.001(3) 0.003(3) C39A 0.025(5) 0.011(4) 0.012(4) 0.005(3) -0.004(4) -0.002(4) C40A 0.023(6) 0.027(5) 0.011(4) -0.001(4) -0.006(4) 0.005(4) C41A 0.017(5) 0.019(4) 0.013(4) -0.001(3) -0.002(4) -0.005(4) C42A 0.020(5) 0.027(5) 0.024(5) -0.004(4) 0.004(4) -0.007(4) C43A 0.040(6) 0.021(5) 0.016(5) -0.001(4) -0.001(4) -0.009(4) C44A 0.024(5) 0.024(5) 0.016(5) -0.004(4) 0.005(4) 0.004(4) C45A 0.045(7) 0.016(5) 0.015(5) -0.001(4) 0.000(4) -0.005(4) C46A 0.029(6) 0.028(5) 0.009(5) 0.007(4) 0.003(4) 0.004(4) C47A 0.022(5) 0.024(5) 0.032(5) 0.005(4) -0.002(5) -0.006(4) C100 0.065(10) 0.030(6) 0.053(7) 0.005(5) -0.034(7) 0.001(6) C102 0.043(7) 0.053(7) 0.036(6) 0.018(6) -0.016(6) 0.001(6) C103 0.091(11) 0.044(7) 0.029(6) -0.010(5) 0.000(8) 0.020(8) C104 0.091(13) 0.081(11) 0.037(8) 0.005(7) 0.025(8) 0.035(10) C105 0.063(10) 0.115(13) 0.043(8) 0.041(9) 0.023(7) 0.003(10) C106 0.065(10) 0.063(8) 0.027(6) 0.015(6) -0.018(6) -0.036(7) C107 0.057(9) 0.039(6) 0.049(7) -0.001(6) -0.007(7) -0.001(6) C108 0.057(8) 0.050(7) 0.031(6) -0.011(6) 0.012(6) -0.012(7) C109 0.029(7) 0.052(7) 0.044(7) -0.029(6) 0.000(5) -0.011(5) C110 0.057(8) 0.041(6) 0.037(7) 0.000(5) -0.016(6) -0.023(6) C111 0.047(8) 0.073(9) 0.022(6) -0.011(6) 0.014(6) -0.028(7) C112 0.031(6) 0.062(8) 0.055(7) -0.032(7) 0.009(6) -0.014(7) _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 C18A 1.995(7) . ? Pd1 N1A 2.139(6) . ? Pd1 P1A 2.302(2) . ? Pd1 Cl2 2.404(2) . ? Cl1 Pd2 2.4101(19) . ? N1 C13 1.485(10) . ? N1 C14 1.495(9) . ? N1 C15 1.502(10) . ? N1 Pd2 2.123(6) . ? N2 C1 1.134(11) . ? P1 C4 1.858(7) . ? P1 C28 1.888(8) . ? P1 C38 1.908(8) . ? P1 Pd2 2.296(2) . ? C1 C2 1.483(12) . ? C2 C4 1.522(10) . ? C2 C3 1.532(10) . ? C2 H2A 1.0000 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C27 1.506(11) . ? C15 C16 1.522(11) . ? C15 H15A 1.0000 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C18 C27 1.376(10) . ? C18 C19 1.452(11) . ? C18 Pd2 1.983(7) . ? C19 C20 1.345(10) . ? C19 H19A 0.9500 . ? C20 C21 1.416(11) . ? C20 H20A 0.9500 . ? C21 C26 1.421(11) . ? C21 C22 1.424(10) . ? C22 C23 1.330(11) . ? C22 H22A 0.9500 . ? C23 C24 1.382(12) . ? C23 H23A 0.9500 . ? C24 C25 1.354(11) . ? C24 H24A 0.9500 . ? C25 C26 1.387(11) . ? C25 H25A 0.9500 . ? C26 C27 1.434(10) . ? C28 C29 1.536(11) . ? C28 C31 1.543(10) . ? C28 C30 1.553(10) . ? C29 C37 1.537(12) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C33 1.539(11) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C35 1.511(12) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.515(10) . ? C32 C37 1.538(11) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.522(11) . ? C33 H33A 1.0000 . ? C34 C35 1.503(11) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.539(11) . ? C35 H35A 1.0000 . ? C36 C37 1.516(11) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 1.0000 . ? C38 C40 1.537(10) . ? C38 C39 1.554(11) . ? C38 C41 1.560(9) . ? C39 C42 1.549(11) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C46 1.529(11) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C44 1.527(11) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C47 1.518(12) . ? C42 C43 1.524(11) . ? C42 H42A 1.0000 . ? C43 C44 1.539(13) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.522(11) . ? C44 H44A 1.0000 . ? C45 C46 1.527(10) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.523(13) . ? C46 H46A 1.0000 . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? P1A C4A 1.855(8) . ? P1A C28A 1.886(8) . ? P1A C38A 1.901(8) . ? N1A C14A 1.482(9) . ? N1A C15A 1.490(10) . ? N1A C13A 1.512(9) . ? N2A C1A 1.139(10) . ? C1A C2A 1.490(12) . ? C2A C4A 1.517(11) . ? C2A C3A 1.547(11) . ? C2A H2AA 1.0000 . ? C3A H3AA 0.9800 . ? C3A H3AB 0.9800 . ? C3A H3AC 0.9800 . ? C4A H4AA 0.9900 . ? C4A H4AB 0.9900 . ? C13A H13D 0.9800 . ? C13A H13E 0.9800 . ? C13A H13F 0.9800 . ? C14A H14D 0.9800 . ? C14A H14E 0.9800 . ? C14A H14F 0.9800 . ? C15A C27A 1.501(10) . ? C15A C16A 1.513(10) . ? C15A H15B 1.0000 . ? C16A H16D 0.9800 . ? C16A H16E 0.9800 . ? C16A H16F 0.9800 . ? C18A C27A 1.370(10) . ? C18A C19A 1.452(10) . ? C19A C20A 1.339(10) . ? C19A H19B 0.9500 . ? C20A C21A 1.411(11) . ? C20A H20B 0.9500 . ? C21A C22A 1.383(11) . ? C21A C26A 1.458(12) . ? C22A C23A 1.381(12) . ? C22A H22B 0.9500 . ? C23A C24A 1.386(13) . ? C23A H23B 0.9500 . ? C24A C25A 1.372(12) . ? C24A H24B 0.9500 . ? C25A C26A 1.416(10) . ? C25A H25B 0.9500 . ? C26A C27A 1.396(11) . ? C28A C29A 1.530(10) . ? C28A C30A 1.539(10) . ? C28A C31A 1.566(10) . ? C29A C34A 1.537(12) . ? C29A H29C 0.9900 . ? C29A H29D 0.9900 . ? C30A C36A 1.509(11) . ? C30A H30C 0.9900 . ? C30A H30D 0.9900 . ? C31A C32A 1.512(12) . ? C31A H31C 0.9900 . ? C31A H31D 0.9900 . ? C32A C37A 1.524(11) . ? C32A C33A 1.525(10) . ? C32A H32C 1.0000 . ? C33A C34A 1.517(11) . ? C33A H33B 0.9900 . ? C33A H33C 0.9900 . ? C34A C35A 1.520(11) . ? C34A H34C 1.0000 . ? C35A C36A 1.513(10) . ? C35A H35B 0.9900 . ? C35A H35C 0.9900 . ? C36A C37A 1.520(11) . ? C36A H36C 1.0000 . ? C37A H37B 0.9900 . ? C37A H37C 0.9900 . ? C38A C40A 1.533(11) . ? C38A C41A 1.536(10) . ? C38A C39A 1.550(10) . ? C39A C46A 1.537(10) . ? C39A H39C 0.9900 . ? C39A H39D 0.9900 . ? C40A C42A 1.535(10) . ? C40A H40C 0.9900 . ? C40A H40D 0.9900 . ? C41A C44A 1.517(10) . ? C41A H41C 0.9900 . ? C41A H41D 0.9900 . ? C42A C47A 1.504(10) . ? C42A C43A 1.550(12) . ? C42A H42B 1.0000 . ? C43A C44A 1.521(11) . ? C43A H43C 0.9900 . ? C43A H43D 0.9900 . ? C44A C45A 1.545(10) . ? C44A H44B 1.0000 . ? C45A C46A 1.498(12) . ? C45A H45C 0.9900 . ? C45A H45D 0.9900 . ? C46A C47A 1.537(11) . ? C46A H46B 1.0000 . ? C47A H47C 0.9900 . ? C47A H47D 0.9900 . ? C100 C106 1.340(16) . ? C100 C102 1.370(13) . ? C100 H10A 0.9500 . ? C102 C103 1.362(15) . ? C102 H10B 0.9500 . ? C103 C104 1.347(18) . ? C103 H10C 0.9500 . ? C104 C105 1.397(17) . ? C104 H10D 0.9500 . ? C105 C106 1.369(16) . ? C105 H10E 0.9500 . ? C106 H10F 0.9500 . ? C107 C112 1.345(13) . ? C107 C108 1.367(14) . ? C107 H10G 0.9500 . ? C108 C109 1.366(14) . ? C108 H10H 0.9500 . ? C109 C110 1.369(13) . ? C109 H10I 0.9500 . ? C110 C111 1.356(15) . ? C110 H11A 0.9500 . ? C111 C112 1.367(15) . ? C111 H11B 0.9500 . ? C112 H11C 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 C18A Pd1 N1A 79.5(3) . . ? C18A Pd1 P1A 98.4(2) . . ? N1A Pd1 P1A 170.01(18) . . ? C18A Pd1 Cl2 165.1(2) . . ? N1A Pd1 Cl2 88.36(18) . . ? P1A Pd1 Cl2 95.06(8) . . ? C13 N1 C14 105.8(6) . . ? C13 N1 C15 110.3(6) . . ? C14 N1 C15 109.3(6) . . ? C13 N1 Pd2 115.5(5) . . ? C14 N1 Pd2 109.7(5) . . ? C15 N1 Pd2 106.1(5) . . ? C4 P1 C28 102.7(4) . . ? C4 P1 C38 104.1(3) . . ? C28 P1 C38 111.0(4) . . ? C4 P1 Pd2 114.6(3) . . ? C28 P1 Pd2 114.7(3) . . ? C38 P1 Pd2 109.2(3) . . ? N2 C1 C2 175.5(10) . . ? C1 C2 C4 117.8(7) . . ? C1 C2 C3 107.1(7) . . ? C4 C2 C3 112.1(7) . . ? C1 C2 H2A 106.3 . . ? C4 C2 H2A 106.3 . . ? C3 C2 H2A 106.3 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 P1 121.4(6) . . ? C2 C4 H4A 107.0 . . ? P1 C4 H4A 107.0 . . ? C2 C4 H4B 107.0 . . ? P1 C4 H4B 107.0 . . ? H4A C4 H4B 106.7 . . ? N1 C13 H13A 109.5 . . ? N1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N1 C14 H14A 109.5 . . ? N1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? N1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N1 C15 C27 105.1(7) . . ? N1 C15 C16 111.7(6) . . ? C27 C15 C16 110.8(7) . . ? N1 C15 H15A 109.7 . . ? C27 C15 H15A 109.7 . . ? C16 C15 H15A 109.7 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C27 C18 C19 115.0(7) . . ? C27 C18 Pd2 116.2(6) . . ? C19 C18 Pd2 128.1(6) . . ? C20 C19 C18 122.1(8) . . ? C20 C19 H19A 119.0 . . ? C18 C19 H19A 119.0 . . ? C19 C20 C21 122.1(8) . . ? C19 C20 H20A 118.9 . . ? C21 C20 H20A 118.9 . . ? C20 C21 C26 118.7(7) . . ? C20 C21 C22 122.6(8) . . ? C26 C21 C22 118.6(7) . . ? C23 C22 C21 120.8(8) . . ? C23 C22 H22A 119.6 . . ? C21 C22 H22A 119.6 . . ? C22 C23 C24 120.6(8) . . ? C22 C23 H23A 119.7 . . ? C24 C23 H23A 119.7 . . ? C25 C24 C23 120.4(8) . . ? C25 C24 H24A 119.8 . . ? C23 C24 H24A 119.8 . . ? C24 C25 C26 122.0(8) . . ? C24 C25 H25A 119.0 . . ? C26 C25 H25A 119.0 . . ? C25 C26 C21 117.5(7) . . ? C25 C26 C27 125.5(8) . . ? C21 C26 C27 116.9(7) . . ? C18 C27 C26 124.9(8) . . ? C18 C27 C15 115.1(7) . . ? C26 C27 C15 120.0(7) . . ? C29 C28 C31 111.2(7) . . ? C29 C28 C30 104.5(7) . . ? C31 C28 C30 107.7(7) . . ? C29 C28 P1 110.7(6) . . ? C31 C28 P1 114.1(6) . . ? C30 C28 P1 108.1(5) . . ? C28 C29 C37 110.6(7) . . ? C28 C29 H29A 109.5 . . ? C37 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? C37 C29 H29B 109.5 . . ? H29A C29 H29B 108.1 . . ? C33 C30 C28 110.8(6) . . ? C33 C30 H30A 109.5 . . ? C28 C30 H30A 109.5 . . ? C33 C30 H30B 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 108.1 . . ? C35 C31 C28 110.1(7) . . ? C35 C31 H31A 109.6 . . ? C28 C31 H31A 109.6 . . ? C35 C31 H31B 109.6 . . ? C28 C31 H31B 109.6 . . ? H31A C31 H31B 108.2 . . ? C33 C32 C37 108.0(7) . . ? C33 C32 H32A 110.1 . . ? C37 C32 H32A 110.1 . . ? C33 C32 H32B 110.1 . . ? C37 C32 H32B 110.1 . . ? H32A C32 H32B 108.4 . . ? C32 C33 C34 110.4(7) . . ? C32 C33 C30 109.1(7) . . ? C34 C33 C30 110.8(7) . . ? C32 C33 H33A 108.8 . . ? C34 C33 H33A 108.8 . . ? C30 C33 H33A 108.8 . . ? C35 C34 C33 108.0(7) . . ? C35 C34 H34A 110.1 . . ? C33 C34 H34A 110.1 . . ? C35 C34 H34B 110.1 . . ? C33 C34 H34B 110.1 . . ? H34A C34 H34B 108.4 . . ? C34 C35 C31 112.1(7) . . ? C34 C35 C36 109.4(7) . . ? C31 C35 C36 109.4(8) . . ? C34 C35 H35A 108.6 . . ? C31 C35 H35A 108.6 . . ? C36 C35 H35A 108.6 . . ? C37 C36 C35 109.2(7) . . ? C37 C36 H36A 109.8 . . ? C35 C36 H36A 109.8 . . ? C37 C36 H36B 109.8 . . ? C35 C36 H36B 109.8 . . ? H36A C36 H36B 108.3 . . ? C36 C37 C29 110.6(7) . . ? C36 C37 C32 109.5(7) . . ? C29 C37 C32 108.6(7) . . ? C36 C37 H37A 109.4 . . ? C29 C37 H37A 109.4 . . ? C32 C37 H37A 109.4 . . ? C40 C38 C39 108.0(6) . . ? C40 C38 C41 107.9(6) . . ? C39 C38 C41 108.7(7) . . ? C40 C38 P1 113.3(6) . . ? C39 C38 P1 106.0(5) . . ? C41 C38 P1 112.8(5) . . ? C42 C39 C38 109.7(7) . . ? C42 C39 H39A 109.7 . . ? C38 C39 H39A 109.7 . . ? C42 C39 H39B 109.7 . . ? C38 C39 H39B 109.7 . . ? H39A C39 H39B 108.2 . . ? C46 C40 C38 110.9(7) . . ? C46 C40 H40A 109.5 . . ? C38 C40 H40A 109.5 . . ? C46 C40 H40B 109.5 . . ? C38 C40 H40B 109.5 . . ? H40A C40 H40B 108.1 . . ? C44 C41 C38 109.7(7) . . ? C44 C41 H41A 109.7 . . ? C38 C41 H41A 109.7 . . ? C44 C41 H41B 109.7 . . ? C38 C41 H41B 109.7 . . ? H41A C41 H41B 108.2 . . ? C47 C42 C43 110.1(8) . . ? C47 C42 C39 108.9(8) . . ? C43 C42 C39 110.8(7) . . ? C47 C42 H42A 109.0 . . ? C43 C42 H42A 109.0 . . ? C39 C42 H42A 109.0 . . ? C42 C43 C44 107.6(8) . . ? C42 C43 H43A 110.2 . . ? C44 C43 H43A 110.2 . . ? C42 C43 H43B 110.2 . . ? C44 C43 H43B 110.2 . . ? H43A C43 H43B 108.5 . . ? C45 C44 C41 110.2(7) . . ? C45 C44 C43 110.3(7) . . ? C41 C44 C43 110.3(7) . . ? C45 C44 H44A 108.6 . . ? C41 C44 H44A 108.6 . . ? C43 C44 H44A 108.6 . . ? C44 C45 C46 109.1(7) . . ? C44 C45 H45A 109.9 . . ? C46 C45 H45A 109.9 . . ? C44 C45 H45B 109.9 . . ? C46 C45 H45B 109.9 . . ? H45A C45 H45B 108.3 . . ? C47 C46 C45 108.5(8) . . ? C47 C46 C40 110.5(7) . . ? C45 C46 C40 109.2(7) . . ? C47 C46 H46A 109.5 . . ? C45 C46 H46A 109.5 . . ? C40 C46 H46A 109.5 . . ? C42 C47 C46 109.9(8) . . ? C42 C47 H47A 109.7 . . ? C46 C47 H47A 109.7 . . ? C42 C47 H47B 109.7 . . ? C46 C47 H47B 109.7 . . ? H47A C47 H47B 108.2 . . ? C18 Pd2 N1 78.8(3) . . ? C18 Pd2 P1 99.2(2) . . ? N1 Pd2 P1 164.04(19) . . ? C18 Pd2 Cl1 161.1(2) . . ? N1 Pd2 Cl1 89.57(19) . . ? P1 Pd2 Cl1 96.00(8) . . ? C4A P1A C28A 103.5(4) . . ? C4A P1A C38A 103.1(3) . . ? C28A P1A C38A 110.4(4) . . ? C4A P1A Pd1 115.3(3) . . ? C28A P1A Pd1 112.8(2) . . ? C38A P1A Pd1 111.1(2) . . ? C14A N1A C15A 109.9(6) . . ? C14A N1A C13A 105.3(6) . . ? C15A N1A C13A 109.1(6) . . ? C14A N1A Pd1 118.5(5) . . ? C15A N1A Pd1 102.7(4) . . ? C13A N1A Pd1 111.1(5) . . ? N2A C1A C2A 177.6(9) . . ? C1A C2A C4A 116.0(7) . . ? C1A C2A C3A 104.3(7) . . ? C4A C2A C3A 111.5(7) . . ? C1A C2A H2AA 108.3 . . ? C4A C2A H2AA 108.3 . . ? C3A C2A H2AA 108.3 . . ? C2A C3A H3AA 109.5 . . ? C2A C3A H3AB 109.5 . . ? H3AA C3A H3AB 109.5 . . ? C2A C3A H3AC 109.5 . . ? H3AA C3A H3AC 109.5 . . ? H3AB C3A H3AC 109.5 . . ? C2A C4A P1A 120.9(6) . . ? C2A C4A H4AA 107.1 . . ? P1A C4A H4AA 107.1 . . ? C2A C4A H4AB 107.1 . . ? P1A C4A H4AB 107.1 . . ? H4AA C4A H4AB 106.8 . . ? N1A C13A H13D 109.5 . . ? N1A C13A H13E 109.5 . . ? H13D C13A H13E 109.5 . . ? N1A C13A H13F 109.5 . . ? H13D C13A H13F 109.5 . . ? H13E C13A H13F 109.5 . . ? N1A C14A H14D 109.5 . . ? N1A C14A H14E 109.5 . . ? H14D C14A H14E 109.5 . . ? N1A C14A H14F 109.5 . . ? H14D C14A H14F 109.5 . . ? H14E C14A H14F 109.5 . . ? N1A C15A C27A 106.3(6) . . ? N1A C15A C16A 112.0(7) . . ? C27A C15A C16A 111.5(7) . . ? N1A C15A H15B 109.0 . . ? C27A C15A H15B 109.0 . . ? C16A C15A H15B 109.0 . . ? C15A C16A H16D 109.5 . . ? C15A C16A H16E 109.5 . . ? H16D C16A H16E 109.5 . . ? C15A C16A H16F 109.5 . . ? H16D C16A H16F 109.5 . . ? H16E C16A H16F 109.5 . . ? C27A C18A C19A 115.1(7) . . ? C27A C18A Pd1 114.8(6) . . ? C19A C18A Pd1 129.5(6) . . ? C20A C19A C18A 122.6(7) . . ? C20A C19A H19B 118.7 . . ? C18A C19A H19B 118.7 . . ? C19A C20A C21A 122.8(7) . . ? C19A C20A H20B 118.6 . . ? C21A C20A H20B 118.6 . . ? C22A C21A C20A 123.7(8) . . ? C22A C21A C26A 120.4(8) . . ? C20A C21A C26A 115.8(7) . . ? C23A C22A C21A 121.1(9) . . ? C23A C22A H22B 119.4 . . ? C21A C22A H22B 119.4 . . ? C22A C23A C24A 120.5(10) . . ? C22A C23A H23B 119.8 . . ? C24A C23A H23B 119.8 . . ? C25A C24A C23A 119.4(10) . . ? C25A C24A H24B 120.3 . . ? C23A C24A H24B 120.3 . . ? C24A C25A C26A 123.6(9) . . ? C24A C25A H25B 118.2 . . ? C26A C25A H25B 118.2 . . ? C27A C26A C25A 125.5(9) . . ? C27A C26A C21A 119.4(8) . . ? C25A C26A C21A 115.0(8) . . ? C18A C27A C26A 124.3(8) . . ? C18A C27A C15A 114.2(7) . . ? C26A C27A C15A 121.5(8) . . ? C29A C28A C30A 110.7(7) . . ? C29A C28A C31A 107.8(6) . . ? C30A C28A C31A 105.5(6) . . ? C29A C28A P1A 114.5(5) . . ? C30A C28A P1A 109.7(5) . . ? C31A C28A P1A 108.2(6) . . ? C28A C29A C34A 109.1(6) . . ? C28A C29A H29C 109.9 . . ? C34A C29A H29C 109.9 . . ? C28A C29A H29D 109.9 . . ? C34A C29A H29D 109.9 . . ? H29C C29A H29D 108.3 . . ? C36A C30A C28A 111.3(6) . . ? C36A C30A H30C 109.4 . . ? C28A C30A H30C 109.4 . . ? C36A C30A H30D 109.4 . . ? C28A C30A H30D 109.4 . . ? H30C C30A H30D 108.0 . . ? C32A C31A C28A 110.9(7) . . ? C32A C31A H31C 109.5 . . ? C28A C31A H31C 109.5 . . ? C32A C31A H31D 109.5 . . ? C28A C31A H31D 109.5 . . ? H31C C31A H31D 108.1 . . ? C31A C32A C37A 110.3(7) . . ? C31A C32A C33A 109.0(7) . . ? C37A C32A C33A 110.0(7) . . ? C31A C32A H32C 109.2 . . ? C37A C32A H32C 109.2 . . ? C33A C32A H32C 109.2 . . ? C34A C33A C32A 109.2(7) . . ? C34A C33A H33B 109.8 . . ? C32A C33A H33B 109.8 . . ? C34A C33A H33C 109.8 . . ? C32A C33A H33C 109.8 . . ? H33B C33A H33C 108.3 . . ? C33A C34A C35A 109.4(7) . . ? C33A C34A C29A 110.1(7) . . ? C35A C34A C29A 109.8(7) . . ? C33A C34A H34C 109.2 . . ? C35A C34A H34C 109.2 . . ? C29A C34A H34C 109.2 . . ? C36A C35A C34A 110.1(7) . . ? C36A C35A H35B 109.6 . . ? C34A C35A H35B 109.6 . . ? C36A C35A H35C 109.6 . . ? C34A C35A H35C 109.6 . . ? H35B C35A H35C 108.2 . . ? C30A C36A C35A 109.2(7) . . ? C30A C36A C37A 109.7(7) . . ? C35A C36A C37A 110.2(7) . . ? C30A C36A H36C 109.2 . . ? C35A C36A H36C 109.2 . . ? C37A C36A H36C 109.2 . . ? C36A C37A C32A 108.1(7) . . ? C36A C37A H37B 110.1 . . ? C32A C37A H37B 110.1 . . ? C36A C37A H37C 110.1 . . ? C32A C37A H37C 110.1 . . ? H37B C37A H37C 108.4 . . ? C40A C38A C41A 108.2(6) . . ? C40A C38A C39A 107.6(6) . . ? C41A C38A C39A 107.2(6) . . ? C40A C38A P1A 107.0(5) . . ? C41A C38A P1A 113.5(5) . . ? C39A C38A P1A 113.0(5) . . ? C46A C39A C38A 111.5(6) . . ? C46A C39A H39C 109.3 . . ? C38A C39A H39C 109.3 . . ? C46A C39A H39D 109.3 . . ? C38A C39A H39D 109.3 . . ? H39C C39A H39D 108.0 . . ? C38A C40A C42A 111.9(6) . . ? C38A C40A H40C 109.2 . . ? C42A C40A H40C 109.2 . . ? C38A C40A H40D 109.2 . . ? C42A C40A H40D 109.2 . . ? H40C C40A H40D 107.9 . . ? C44A C41A C38A 110.4(7) . . ? C44A C41A H41C 109.6 . . ? C38A C41A H41C 109.6 . . ? C44A C41A H41D 109.6 . . ? C38A C41A H41D 109.6 . . ? H41C C41A H41D 108.1 . . ? C47A C42A C40A 110.1(7) . . ? C47A C42A C43A 109.9(7) . . ? C40A C42A C43A 107.3(7) . . ? C47A C42A H42B 109.8 . . ? C40A C42A H42B 109.8 . . ? C43A C42A H42B 109.8 . . ? C44A C43A C42A 108.5(7) . . ? C44A C43A H43C 110.0 . . ? C42A C43A H43C 110.0 . . ? C44A C43A H43D 110.0 . . ? C42A C43A H43D 110.0 . . ? H43C C43A H43D 108.4 . . ? C41A C44A C43A 110.8(7) . . ? C41A C44A C45A 109.9(6) . . ? C43A C44A C45A 109.7(7) . . ? C41A C44A H44B 108.8 . . ? C43A C44A H44B 108.8 . . ? C45A C44A H44B 108.8 . . ? C46A C45A C44A 109.0(7) . . ? C46A C45A H45C 109.9 . . ? C44A C45A H45C 109.9 . . ? C46A C45A H45D 109.9 . . ? C44A C45A H45D 109.9 . . ? H45C C45A H45D 108.3 . . ? C45A C46A C47A 109.7(7) . . ? C45A C46A C39A 109.7(7) . . ? C47A C46A C39A 108.3(7) . . ? C45A C46A H46B 109.7 . . ? C47A C46A H46B 109.7 . . ? C39A C46A H46B 109.7 . . ? C42A C47A C46A 110.3(7) . . ? C42A C47A H47C 109.6 . . ? C46A C47A H47C 109.6 . . ? C42A C47A H47D 109.6 . . ? C46A C47A H47D 109.6 . . ? H47C C47A H47D 108.1 . . ? C106 C100 C102 119.5(12) . . ? C106 C100 H10A 120.2 . . ? C102 C100 H10A 120.2 . . ? C103 C102 C100 119.3(13) . . ? C103 C102 H10B 120.4 . . ? C100 C102 H10B 120.4 . . ? C104 C103 C102 121.2(13) . . ? C104 C103 H10C 119.4 . . ? C102 C103 H10C 119.4 . . ? C103 C104 C105 120.1(13) . . ? C103 C104 H10D 119.9 . . ? C105 C104 H10D 119.9 . . ? C106 C105 C104 117.1(13) . . ? C106 C105 H10E 121.4 . . ? C104 C105 H10E 121.4 . . ? C100 C106 C105 122.7(12) . . ? C100 C106 H10F 118.7 . . ? C105 C106 H10F 118.7 . . ? C112 C107 C108 122.6(11) . . ? C112 C107 H10G 118.7 . . ? C108 C107 H10G 118.7 . . ? C109 C108 C107 117.3(10) . . ? C109 C108 H10H 121.4 . . ? C107 C108 H10H 121.4 . . ? C108 C109 C110 121.0(11) . . ? C108 C109 H10I 119.5 . . ? C110 C109 H10I 119.5 . . ? C111 C110 C109 120.2(11) . . ? C111 C110 H11A 119.9 . . ? C109 C110 H11A 119.9 . . ? C110 C111 C112 119.6(10) . . ? C110 C111 H11B 120.2 . . ? C112 C111 H11B 120.2 . . ? C107 C112 C111 119.4(11) . . ? C107 C112 H11C 120.3 . . ? C111 C112 H11C 120.3 . . ? 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 N2 C1 C2 C4 -133(14) . . . . ? N2 C1 C2 C3 -5(15) . . . . ? C1 C2 C4 P1 -82.0(9) . . . . ? C3 C2 C4 P1 152.9(6) . . . . ? C28 P1 C4 C2 -164.2(6) . . . . ? C38 P1 C4 C2 80.0(7) . . . . ? Pd2 P1 C4 C2 -39.2(7) . . . . ? C13 N1 C15 C27 -170.5(6) . . . . ? C14 N1 C15 C27 73.5(8) . . . . ? Pd2 N1 C15 C27 -44.8(6) . . . . ? C13 N1 C15 C16 -50.3(9) . . . . ? C14 N1 C15 C16 -166.3(7) . . . . ? Pd2 N1 C15 C16 75.4(7) . . . . ? C27 C18 C19 C20 0.5(11) . . . . ? Pd2 C18 C19 C20 -169.7(6) . . . . ? C18 C19 C20 C21 -2.7(13) . . . . ? C19 C20 C21 C26 1.5(12) . . . . ? C19 C20 C21 C22 -179.3(8) . . . . ? C20 C21 C22 C23 179.4(8) . . . . ? C26 C21 C22 C23 -1.4(12) . . . . ? C21 C22 C23 C24 2.3(13) . . . . ? C22 C23 C24 C25 -2.1(14) . . . . ? C23 C24 C25 C26 1.1(13) . . . . ? C24 C25 C26 C21 -0.2(12) . . . . ? C24 C25 C26 C27 177.5(8) . . . . ? C20 C21 C26 C25 179.6(8) . . . . ? C22 C21 C26 C25 0.4(11) . . . . ? C20 C21 C26 C27 1.6(11) . . . . ? C22 C21 C26 C27 -177.6(7) . . . . ? C19 C18 C27 C26 2.9(11) . . . . ? Pd2 C18 C27 C26 174.3(6) . . . . ? C19 C18 C27 C15 -175.8(6) . . . . ? Pd2 C18 C27 C15 -4.4(9) . . . . ? C25 C26 C27 C18 178.2(8) . . . . ? C21 C26 C27 C18 -4.0(12) . . . . ? C25 C26 C27 C15 -3.1(12) . . . . ? C21 C26 C27 C15 174.7(7) . . . . ? N1 C15 C27 C18 33.7(9) . . . . ? C16 C15 C27 C18 -87.0(9) . . . . ? N1 C15 C27 C26 -145.1(7) . . . . ? C16 C15 C27 C26 94.2(9) . . . . ? C4 P1 C28 C29 175.1(6) . . . . ? C38 P1 C28 C29 -74.1(6) . . . . ? Pd2 P1 C28 C29 50.2(6) . . . . ? C4 P1 C28 C31 -58.5(6) . . . . ? C38 P1 C28 C31 52.2(7) . . . . ? Pd2 P1 C28 C31 176.5(5) . . . . ? C4 P1 C28 C30 61.3(6) . . . . ? C38 P1 C28 C30 172.0(5) . . . . ? Pd2 P1 C28 C30 -63.7(6) . . . . ? C31 C28 C29 C37 53.7(9) . . . . ? C30 C28 C29 C37 -62.2(8) . . . . ? P1 C28 C29 C37 -178.3(6) . . . . ? C29 C28 C30 C33 61.5(8) . . . . ? C31 C28 C30 C33 -56.8(9) . . . . ? P1 C28 C30 C33 179.5(6) . . . . ? C29 C28 C31 C35 -56.4(9) . . . . ? C30 C28 C31 C35 57.5(9) . . . . ? P1 C28 C31 C35 177.5(5) . . . . ? C37 C32 C33 C34 -61.3(9) . . . . ? C37 C32 C33 C30 60.7(9) . . . . ? C28 C30 C33 C32 -63.0(9) . . . . ? C28 C30 C33 C34 58.7(9) . . . . ? C32 C33 C34 C35 62.7(9) . . . . ? C30 C33 C34 C35 -58.3(9) . . . . ? C33 C34 C35 C31 60.3(9) . . . . ? C33 C34 C35 C36 -61.2(9) . . . . ? C28 C31 C35 C34 -61.4(9) . . . . ? C28 C31 C35 C36 60.1(9) . . . . ? C34 C35 C36 C37 60.9(10) . . . . ? C31 C35 C36 C37 -62.2(9) . . . . ? C35 C36 C37 C29 60.0(9) . . . . ? C35 C36 C37 C32 -59.7(9) . . . . ? C28 C29 C37 C36 -56.1(9) . . . . ? C28 C29 C37 C32 64.1(9) . . . . ? C33 C32 C37 C36 59.7(9) . . . . ? C33 C32 C37 C29 -61.2(9) . . . . ? C4 P1 C38 C40 152.1(6) . . . . ? C28 P1 C38 C40 42.3(7) . . . . ? Pd2 P1 C38 C40 -85.1(6) . . . . ? C4 P1 C38 C39 -89.6(6) . . . . ? C28 P1 C38 C39 160.6(5) . . . . ? Pd2 P1 C38 C39 33.2(5) . . . . ? C4 P1 C38 C41 29.2(7) . . . . ? C28 P1 C38 C41 -80.6(7) . . . . ? Pd2 P1 C38 C41 152.0(5) . . . . ? C40 C38 C39 C42 -59.6(8) . . . . ? C41 C38 C39 C42 57.1(8) . . . . ? P1 C38 C39 C42 178.6(5) . . . . ? C39 C38 C40 C46 58.1(8) . . . . ? C41 C38 C40 C46 -59.1(9) . . . . ? P1 C38 C40 C46 175.3(6) . . . . ? C40 C38 C41 C44 58.4(9) . . . . ? C39 C38 C41 C44 -58.5(9) . . . . ? P1 C38 C41 C44 -175.7(6) . . . . ? C38 C39 C42 C47 61.4(9) . . . . ? C38 C39 C42 C43 -59.9(10) . . . . ? C47 C42 C43 C44 -59.8(9) . . . . ? C39 C42 C43 C44 60.8(10) . . . . ? C38 C41 C44 C45 -60.4(10) . . . . ? C38 C41 C44 C43 61.7(9) . . . . ? C42 C43 C44 C45 60.1(9) . . . . ? C42 C43 C44 C41 -61.9(9) . . . . ? C41 C44 C45 C46 60.9(10) . . . . ? C43 C44 C45 C46 -61.1(9) . . . . ? C44 C45 C46 C47 60.3(10) . . . . ? C44 C45 C46 C40 -60.3(10) . . . . ? C38 C40 C46 C47 -58.5(9) . . . . ? C38 C40 C46 C45 60.8(9) . . . . ? C43 C42 C47 C46 61.4(10) . . . . ? C39 C42 C47 C46 -60.4(10) . . . . ? C45 C46 C47 C42 -60.6(9) . . . . ? C40 C46 C47 C42 59.1(9) . . . . ? C27 C18 Pd2 N1 -17.7(6) . . . . ? C19 C18 Pd2 N1 152.4(7) . . . . ? C27 C18 Pd2 P1 146.3(5) . . . . ? C19 C18 Pd2 P1 -43.6(7) . . . . ? C27 C18 Pd2 Cl1 -70.6(11) . . . . ? C19 C18 Pd2 Cl1 99.5(9) . . . . ? C13 N1 Pd2 C18 157.7(6) . . . . ? C14 N1 Pd2 C18 -82.9(5) . . . . ? C15 N1 Pd2 C18 35.1(5) . . . . ? C13 N1 Pd2 P1 73.4(9) . . . . ? C14 N1 Pd2 P1 -167.1(5) . . . . ? C15 N1 Pd2 P1 -49.1(10) . . . . ? C13 N1 Pd2 Cl1 -37.3(5) . . . . ? C14 N1 Pd2 Cl1 82.2(5) . . . . ? C15 N1 Pd2 Cl1 -159.9(5) . . . . ? C4 P1 Pd2 C18 -18.3(4) . . . . ? C28 P1 Pd2 C18 100.1(4) . . . . ? C38 P1 Pd2 C18 -134.6(4) . . . . ? C4 P1 Pd2 N1 63.0(8) . . . . ? C28 P1 Pd2 N1 -179(20) . . . . ? C38 P1 Pd2 N1 -53.3(8) . . . . ? C4 P1 Pd2 Cl1 172.9(3) . . . . ? C28 P1 Pd2 Cl1 -68.6(3) . . . . ? C38 P1 Pd2 Cl1 56.7(3) . . . . ? C18A Pd1 P1A C4A -20.5(4) . . . . ? N1A Pd1 P1A C4A 56.2(11) . . . . ? Cl2 Pd1 P1A C4A 165.9(3) . . . . ? C18A Pd1 P1A C28A 98.1(4) . . . . ? N1A Pd1 P1A C28A 174.8(10) . . . . ? Cl2 Pd1 P1A C28A -75.5(3) . . . . ? C18A Pd1 P1A C38A -137.3(4) . . . . ? N1A Pd1 P1A C38A -60.6(11) . . . . ? Cl2 Pd1 P1A C38A 49.1(3) . . . . ? C18A Pd1 N1A C14A 158.2(6) . . . . ? P1A Pd1 N1A C14A 79.9(12) . . . . ? Cl2 Pd1 N1A C14A -30.4(5) . . . . ? C18A Pd1 N1A C15A 36.8(5) . . . . ? P1A Pd1 N1A C15A -41.5(13) . . . . ? Cl2 Pd1 N1A C15A -151.8(4) . . . . ? C18A Pd1 N1A C13A -79.7(5) . . . . ? P1A Pd1 N1A C13A -158.0(8) . . . . ? Cl2 Pd1 N1A C13A 91.7(5) . . . . ? N2A C1A C2A C4A -119(26) . . . . ? N2A C1A C2A C3A 4(26) . . . . ? C1A C2A C4A P1A -85.9(8) . . . . ? C3A C2A C4A P1A 155.0(5) . . . . ? C28A P1A C4A C2A -162.8(6) . . . . ? C38A P1A C4A C2A 82.1(7) . . . . ? Pd1 P1A C4A C2A -39.1(7) . . . . ? C14A N1A C15A C27A -176.0(6) . . . . ? C13A N1A C15A C27A 69.0(7) . . . . ? Pd1 N1A C15A C27A -48.9(6) . . . . ? C14A N1A C15A C16A -54.0(8) . . . . ? C13A N1A C15A C16A -169.0(6) . . . . ? Pd1 N1A C15A C16A 73.1(6) . . . . ? N1A Pd1 C18A C27A -17.4(6) . . . . ? P1A Pd1 C18A C27A 152.7(6) . . . . ? Cl2 Pd1 C18A C27A -53.1(13) . . . . ? N1A Pd1 C18A C19A 152.2(7) . . . . ? P1A Pd1 C18A C19A -37.6(7) . . . . ? Cl2 Pd1 C18A C19A 116.5(9) . . . . ? C27A C18A C19A C20A -3.4(11) . . . . ? Pd1 C18A C19A C20A -173.1(6) . . . . ? C18A C19A C20A C21A 1.7(12) . . . . ? C19A C20A C21A C22A 177.1(8) . . . . ? C19A C20A C21A C26A 0.4(11) . . . . ? C20A C21A C22A C23A -176.1(8) . . . . ? C26A C21A C22A C23A 0.5(14) . . . . ? C21A C22A C23A C24A -0.1(15) . . . . ? C22A C23A C24A C25A -0.1(15) . . . . ? C23A C24A C25A C26A -0.2(14) . . . . ? C24A C25A C26A C27A 177.2(8) . . . . ? C24A C25A C26A C21A 0.5(12) . . . . ? C22A C21A C26A C27A -177.5(8) . . . . ? C20A C21A C26A C27A -0.7(11) . . . . ? C22A C21A C26A C25A -0.7(12) . . . . ? C20A C21A C26A C25A 176.1(7) . . . . ? C19A C18A C27A C26A 3.2(12) . . . . ? Pd1 C18A C27A C26A 174.4(7) . . . . ? C19A C18A C27A C15A -178.3(7) . . . . ? Pd1 C18A C27A C15A -7.1(9) . . . . ? C25A C26A C27A C18A -177.7(8) . . . . ? C21A C26A C27A C18A -1.2(13) . . . . ? C25A C26A C27A C15A 3.8(13) . . . . ? C21A C26A C27A C15A -179.7(7) . . . . ? N1A C15A C27A C18A 39.4(9) . . . . ? C16A C15A C27A C18A -82.9(9) . . . . ? N1A C15A C27A C26A -142.0(7) . . . . ? C16A C15A C27A C26A 95.7(9) . . . . ? C4A P1A C28A C29A -59.8(6) . . . . ? C38A P1A C28A C29A 50.0(7) . . . . ? Pd1 P1A C28A C29A 175.0(5) . . . . ? C4A P1A C28A C30A 175.1(5) . . . . ? C38A P1A C28A C30A -75.2(6) . . . . ? Pd1 P1A C28A C30A 49.8(6) . . . . ? C4A P1A C28A C31A 60.4(6) . . . . ? C38A P1A C28A C31A 170.2(5) . . . . ? Pd1 P1A C28A C31A -64.8(5) . . . . ? C30A C28A C29A C34A -56.0(8) . . . . ? C31A C28A C29A C34A 58.9(9) . . . . ? P1A C28A C29A C34A 179.4(5) . . . . ? C29A C28A C30A C36A 56.5(8) . . . . ? C31A C28A C30A C36A -59.8(8) . . . . ? P1A C28A C30A C36A -176.1(5) . . . . ? C29A C28A C31A C32A -59.7(9) . . . . ? C30A C28A C31A C32A 58.6(8) . . . . ? P1A C28A C31A C32A 176.0(6) . . . . ? C28A C31A C32A C37A -60.8(9) . . . . ? C28A C31A C32A C33A 60.1(9) . . . . ? C31A C32A C33A C34A -60.3(9) . . . . ? C37A C32A C33A C34A 60.8(9) . . . . ? C32A C33A C34A C35A -59.3(9) . . . . ? C32A C33A C34A C29A 61.4(9) . . . . ? C28A C29A C34A C33A -61.6(9) . . . . ? C28A C29A C34A C35A 58.9(9) . . . . ? C33A C34A C35A C36A 59.2(9) . . . . ? C29A C34A C35A C36A -61.7(9) . . . . ? C28A C30A C36A C35A -57.9(9) . . . . ? C28A C30A C36A C37A 63.0(8) . . . . ? C34A C35A C36A C30A 60.6(9) . . . . ? C34A C35A C36A C37A -60.0(9) . . . . ? C30A C36A C37A C32A -60.4(9) . . . . ? C35A C36A C37A C32A 59.9(9) . . . . ? C31A C32A C37A C36A 59.8(9) . . . . ? C33A C32A C37A C36A -60.4(9) . . . . ? C4A P1A C38A C40A -91.1(5) . . . . ? C28A P1A C38A C40A 158.9(5) . . . . ? Pd1 P1A C38A C40A 32.9(6) . . . . ? C4A P1A C38A C41A 149.6(6) . . . . ? C28A P1A C38A C41A 39.6(6) . . . . ? Pd1 P1A C38A C41A -86.3(6) . . . . ? C4A P1A C38A C39A 27.2(7) . . . . ? C28A P1A C38A C39A -82.8(6) . . . . ? Pd1 P1A C38A C39A 151.2(5) . . . . ? C40A C38A C39A C46A -58.1(9) . . . . ? C41A C38A C39A C46A 58.0(9) . . . . ? P1A C38A C39A C46A -176.1(6) . . . . ? C41A C38A C40A C42A -59.0(8) . . . . ? C39A C38A C40A C42A 56.5(8) . . . . ? P1A C38A C40A C42A 178.3(5) . . . . ? C40A C38A C41A C44A 56.9(8) . . . . ? C39A C38A C41A C44A -58.9(8) . . . . ? P1A C38A C41A C44A 175.5(5) . . . . ? C38A C40A C42A C47A -58.5(9) . . . . ? C38A C40A C42A C43A 61.1(8) . . . . ? C47A C42A C43A C44A 59.2(9) . . . . ? C40A C42A C43A C44A -60.6(8) . . . . ? C38A C41A C44A C43A -60.1(9) . . . . ? C38A C41A C44A C45A 61.4(9) . . . . ? C42A C43A C44A C41A 61.7(9) . . . . ? C42A C43A C44A C45A -60.0(9) . . . . ? C41A C44A C45A C46A -60.7(9) . . . . ? C43A C44A C45A C46A 61.4(9) . . . . ? C44A C45A C46A C47A -59.9(9) . . . . ? C44A C45A C46A C39A 59.0(9) . . . . ? C38A C39A C46A C45A -59.6(9) . . . . ? C38A C39A C46A C47A 60.2(9) . . . . ? C40A C42A C47A C46A 59.2(9) . . . . ? C43A C42A C47A C46A -58.8(9) . . . . ? C45A C46A C47A C42A 59.8(9) . . . . ? C39A C46A C47A C42A -60.0(9) . . . . ? C106 C100 C102 C103 3.1(15) . . . . ? C100 C102 C103 C104 -3.5(17) . . . . ? C102 C103 C104 C105 2.1(19) . . . . ? C103 C104 C105 C106 -0.3(19) . . . . ? C102 C100 C106 C105 -1.3(17) . . . . ? C104 C105 C106 C100 -0.1(18) . . . . ? C112 C107 C108 C109 0.4(16) . . . . ? C107 C108 C109 C110 0.0(15) . . . . ? C108 C109 C110 C111 -0.5(15) . . . . ? C109 C110 C111 C112 0.6(16) . . . . ? C108 C107 C112 C111 -0.3(16) . . . . ? C110 C111 C112 C107 -0.2(16) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 28.39 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.060 _refine_diff_density_min -0.976 _refine_diff_density_rms 0.136