Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_AL-132 _database_code_CSD 160867 _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Jalon, Felix A.' 'Manzano, Blanca R.' 'Gomez-de la Torre, Felipe' 'Lopez-Agenjo, Ana M.' 'Rodriguez, Ana M.' 'Weissensteiner, Walter' 'Sturm,Thomas' 'Mahia, Jose' 'Maestro, Miguel A.' _publ_contact_author_name 'Dr Felix A Jalon' _publ_contact_author_address ; Dr Felix A Jalon Departamento de Quimica Inorganica, Organica y Bioquimica, Facultad de Quimicas Universidad de Castilla-La Mancha Avda. Camilo Jose Cela 10 E-13071-Ciudad Real SPAIN ; _publ_contact_author_email 'FJALON@QINO-CR.UCLM.ES' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C43 H42 Fe N O P Pd' _chemical_formula_sum 'C43 H42 Fe N O P Pd' _chemical_formula_weight 782.00 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 '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 Pna2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 21.2180(4) _cell_length_b 10.6229(2) _cell_length_c 16.4624(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3710.57(13) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Prism _exptl_crystal_colour Orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.400 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1608 _exptl_absorpt_coefficient_mu 0.952 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8324 _exptl_absorpt_correction_T_max 0.9108 _exptl_absorpt_process_details 'Sadabs' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 'CCD area detector' _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_% none _diffrn_reflns_number 24891 _diffrn_reflns_av_R_equivalents 0.0627 _diffrn_reflns_av_sigmaI/netI 0.0768 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 28.30 _reflns_number_total 8374 _reflns_number_gt 5647 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.9732P] where P==(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(2) _refine_ls_number_reflns 8374 _refine_ls_number_parameters 433 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0923 _refine_ls_R_factor_gt 0.0456 _refine_ls_wR_factor_ref 0.0881 _refine_ls_wR_factor_gt 0.0736 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.015 _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 0.452543(13) 0.52688(3) 1.11190(3) 0.03216(8) Uani 1 1 d . . . Fe1 Fe 0.23952(3) 0.38727(8) 1.21391(5) 0.0522(2) Uani 1 1 d . . . P1 P 0.35061(5) 0.51352(12) 1.07184(7) 0.0353(3) Uani 1 1 d . . . O1 O 0.61593(15) 0.4200(3) 1.1307(2) 0.0559(11) Uani 1 1 d . . . N1 N 0.44653(15) 0.3980(4) 1.2204(2) 0.0395(9) Uani 1 1 d . . . C1 C 0.3831(2) 0.4047(6) 1.2611(3) 0.0454(13) Uani 1 1 d . . . H1A H 0.3724 0.4940 1.2666 0.054 Uiso 1 1 calc R . . C2 C 0.3807(3) 0.3466(7) 1.3465(3) 0.078(2) Uani 1 1 d . . . H2A H 0.4124 0.3850 1.3801 0.117 Uiso 1 1 calc R . . H2B H 0.3885 0.2578 1.3430 0.117 Uiso 1 1 calc R . . H2C H 0.3399 0.3608 1.3699 0.117 Uiso 1 1 calc R . . C3 C 0.4955(3) 0.4508(6) 1.2749(4) 0.0677(19) Uani 1 1 d . . . H3A H 0.4973 0.4021 1.3240 0.102 Uiso 1 1 calc R . . H3B H 0.4852 0.5365 1.2879 0.102 Uiso 1 1 calc R . . H3C H 0.5357 0.4480 1.2483 0.102 Uiso 1 1 calc R . . C4 C 0.4644(2) 0.2683(5) 1.1975(4) 0.0622(16) Uani 1 1 d . . . H4A H 0.4616 0.2146 1.2443 0.093 Uiso 1 1 calc R . . H4B H 0.5069 0.2679 1.1773 0.093 Uiso 1 1 calc R . . H4C H 0.4364 0.2381 1.1560 0.093 Uiso 1 1 calc R . . C5 C 0.3329(2) 0.3450(5) 1.2076(3) 0.0398(12) Uani 1 1 d . . . C6 C 0.2973(2) 0.2365(5) 1.2256(3) 0.0508(14) Uani 1 1 d . . . H6A H 0.3017 0.1850 1.2746 0.061 Uiso 1 1 calc R . . C7 C 0.2533(2) 0.2154(5) 1.1632(4) 0.0569(15) Uani 1 1 d . . . H7A H 0.2224 0.1468 1.1614 0.068 Uiso 1 1 calc R . . C8 C 0.2611(2) 0.3097(5) 1.1039(4) 0.0524(13) Uani 1 1 d . . . H8A H 0.2364 0.3185 1.0539 0.063 Uiso 1 1 calc R . . C9 C 0.31090(19) 0.3922(4) 1.1302(3) 0.0363(12) Uani 1 1 d . . . C10 C 0.1597(4) 0.4910(11) 1.2027(6) 0.114(3) Uani 1 1 d . . . H10A H 0.1370 0.5083 1.1521 0.137 Uiso 1 1 calc R . . C11 C 0.2064(4) 0.5638(8) 1.2359(6) 0.096(3) Uani 1 1 d . . . H11A H 0.2232 0.6418 1.2126 0.115 Uiso 1 1 calc R . . C12 C 0.2260(4) 0.5086(8) 1.3079(6) 0.091(2) Uani 1 1 d . . . H12A H 0.2593 0.5413 1.3434 0.109 Uiso 1 1 calc R . . C13 C 0.1924(4) 0.3991(9) 1.3212(5) 0.094(3) Uani 1 1 d . . . H13A H 0.1972 0.3422 1.3677 0.113 Uiso 1 1 calc R . . C14 C 0.1495(4) 0.3842(9) 1.2564(7) 0.113(3) Uani 1 1 d . . . H14A H 0.1185 0.3165 1.2495 0.136 Uiso 1 1 calc R . . C15 C 0.2985(2) 0.6505(5) 1.0653(3) 0.0442(13) Uani 1 1 d . . . C16 C 0.3219(3) 0.7645(5) 1.0896(4) 0.0669(19) Uani 1 1 d . . . H16A H 0.3629 0.7706 1.1092 0.080 Uiso 1 1 calc R . . C17 C 0.2840(4) 0.8715(7) 1.0848(5) 0.101(3) Uani 1 1 d . . . H17A H 0.2998 0.9494 1.1006 0.121 Uiso 1 1 calc R . . C18 C 0.2237(4) 0.8614(8) 1.0567(5) 0.099(3) Uani 1 1 d . . . H18A H 0.1987 0.9330 1.0536 0.119 Uiso 1 1 calc R . . C19 C 0.1997(3) 0.7494(8) 1.0334(4) 0.079(2) Uani 1 1 d . . . H19A H 0.1583 0.7442 1.0152 0.095 Uiso 1 1 calc R . . C20 C 0.2368(3) 0.6418(6) 1.0366(4) 0.0622(17) Uani 1 1 d . . . H20A H 0.2207 0.5647 1.0198 0.075 Uiso 1 1 calc R . . C21 C 0.3484(2) 0.4501(5) 0.9682(3) 0.0397(12) Uani 1 1 d . . . C22 C 0.3604(2) 0.3241(6) 0.9534(3) 0.0529(14) Uani 1 1 d . . . H22A H 0.3661 0.2693 0.9969 0.063 Uiso 1 1 calc R . . C23 C 0.3642(3) 0.2782(7) 0.8745(4) 0.0685(18) Uani 1 1 d . . . H23A H 0.3718 0.1932 0.8653 0.082 Uiso 1 1 calc R . . C24 C 0.3567(3) 0.3593(7) 0.8098(4) 0.0674(18) Uani 1 1 d . . . H24A H 0.3598 0.3292 0.7569 0.081 Uiso 1 1 calc R . . C25 C 0.3447(3) 0.4822(7) 0.8233(4) 0.0651(17) Uani 1 1 d . . . H25A H 0.3393 0.5362 0.7794 0.078 Uiso 1 1 calc R . . C26 C 0.3404(2) 0.5288(6) 0.9010(3) 0.0562(14) Uani 1 1 d . . . H26A H 0.3320 0.6138 0.9089 0.067 Uiso 1 1 calc R . . C27 C 0.5050(2) 0.6349(4) 1.0302(3) 0.0378(11) Uani 1 1 d . . . H27A H 0.5076 0.5963 0.9762 0.045 Uiso 1 1 calc R . . C28 C 0.5475(2) 0.5793(5) 1.0869(3) 0.0415(12) Uani 1 1 d . . . H28A H 0.5667 0.6375 1.1260 0.050 Uiso 1 1 calc R . . C29 C 0.5784(2) 0.4593(5) 1.0789(3) 0.0456(13) Uani 1 1 d . . . C30 C 0.5665(2) 0.3814(5) 1.0049(3) 0.0455(13) Uani 1 1 d . . . H30A H 0.5293 0.3927 0.9760 0.055 Uiso 1 1 calc R . . C31 C 0.6076(3) 0.2974(5) 0.9796(4) 0.0616(17) Uani 1 1 d . . . H31A H 0.6424 0.2855 1.0132 0.074 Uiso 1 1 calc R . . C32 C 0.4928(2) 0.7713(5) 1.0264(3) 0.0460(13) Uani 1 1 d . . . C33 C 0.4578(3) 0.8211(6) 0.9626(4) 0.0687(19) Uani 1 1 d . . . H33A H 0.4431 0.7683 0.9217 0.082 Uiso 1 1 calc R . . C34 C 0.4446(4) 0.9477(7) 0.9595(5) 0.091(3) Uani 1 1 d . . . H34A H 0.4192 0.9783 0.9180 0.109 Uiso 1 1 calc R . . C35 C 0.4679(3) 1.0298(6) 1.0160(5) 0.081(2) Uani 1 1 d . . . H35A H 0.4602 1.1157 1.0118 0.097 Uiso 1 1 calc R . . C36 C 0.5022(3) 0.9830(6) 1.0778(4) 0.077(2) Uani 1 1 d . . . H36A H 0.5176 1.0374 1.1174 0.092 Uiso 1 1 calc R . . C37 C 0.5151(3) 0.8559(6) 1.0834(4) 0.0649(18) Uani 1 1 d . . . H37A H 0.5393 0.8266 1.1265 0.078 Uiso 1 1 calc R . . C38 C 0.6062(3) 0.2200(6) 0.9058(4) 0.0645(16) Uani 1 1 d . . . C39 C 0.5516(3) 0.2017(7) 0.8619(4) 0.082(2) Uani 1 1 d . . . H39A H 0.5144 0.2399 0.8787 0.099 Uiso 1 1 calc R . . C40 C 0.5519(4) 0.1268(10) 0.7927(5) 0.100(3) Uani 1 1 d . . . H40A H 0.5144 0.1127 0.7648 0.121 Uiso 1 1 calc R . . C41 C 0.6060(5) 0.0742(8) 0.7653(5) 0.101(3) Uani 1 1 d . . . H41A H 0.6058 0.0250 0.7186 0.122 Uiso 1 1 calc R . . C42 C 0.6607(4) 0.0943(8) 0.8069(6) 0.112(3) Uani 1 1 d . . . H42A H 0.6983 0.0598 0.7882 0.135 Uiso 1 1 calc R . . C43 C 0.6600(4) 0.1644(7) 0.8753(5) 0.095(3) Uani 1 1 d . . . H43A H 0.6977 0.1758 0.9032 0.114 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 0.02675(14) 0.03737(15) 0.03236(15) 0.0006(3) -0.0011(2) 0.00004(15) Fe1 0.0349(4) 0.0674(5) 0.0544(5) 0.0055(4) 0.0117(4) -0.0011(4) P1 0.0289(6) 0.0430(8) 0.0338(6) 0.0015(6) -0.0022(5) 0.0018(5) O1 0.044(2) 0.069(2) 0.055(3) 0.0001(19) -0.0108(18) 0.0122(17) N1 0.030(2) 0.051(3) 0.037(2) 0.0048(19) -0.008(2) -0.0031(18) C1 0.044(3) 0.060(4) 0.032(3) 0.000(3) 0.000(2) -0.004(3) C2 0.066(4) 0.132(7) 0.035(4) 0.018(4) -0.001(3) -0.030(4) C3 0.050(4) 0.109(5) 0.044(3) 0.017(3) -0.016(3) -0.018(3) C4 0.059(3) 0.051(4) 0.077(5) 0.015(3) 0.001(3) 0.007(3) C5 0.031(2) 0.052(3) 0.036(3) -0.001(2) 0.010(2) -0.001(2) C6 0.056(3) 0.048(3) 0.049(3) 0.011(3) 0.006(3) -0.008(3) C7 0.048(3) 0.060(4) 0.063(4) 0.005(3) -0.001(3) -0.022(3) C8 0.037(2) 0.071(3) 0.049(3) -0.003(3) -0.003(3) -0.015(2) C9 0.031(2) 0.049(3) 0.029(3) 0.001(2) -0.0015(19) 0.0012(19) C10 0.065(5) 0.169(10) 0.108(7) 0.022(7) 0.028(5) 0.061(6) C11 0.082(6) 0.106(7) 0.098(7) 0.014(5) 0.047(5) 0.037(5) C12 0.088(6) 0.095(6) 0.090(6) -0.014(5) 0.032(5) 0.023(5) C13 0.089(6) 0.112(7) 0.082(6) 0.012(5) 0.049(5) 0.020(5) C14 0.046(5) 0.149(9) 0.143(9) 0.002(7) 0.042(5) -0.004(5) C15 0.036(3) 0.055(3) 0.042(3) 0.004(3) 0.003(2) 0.013(2) C16 0.059(3) 0.059(4) 0.082(6) -0.011(3) -0.007(3) 0.020(3) C17 0.095(6) 0.066(5) 0.141(9) -0.021(4) -0.004(5) 0.037(4) C18 0.086(6) 0.089(6) 0.122(7) 0.001(5) 0.014(5) 0.050(5) C19 0.045(3) 0.118(7) 0.075(5) 0.021(5) 0.001(3) 0.033(4) C20 0.045(3) 0.078(5) 0.064(4) 0.012(3) -0.006(3) 0.011(3) C21 0.032(3) 0.049(4) 0.038(3) 0.002(2) -0.003(2) -0.008(2) C22 0.053(3) 0.060(4) 0.045(4) 0.001(3) -0.005(3) 0.004(3) C23 0.071(4) 0.074(5) 0.061(4) -0.019(4) 0.000(3) -0.011(3) C24 0.065(4) 0.096(6) 0.041(4) -0.014(3) 0.001(3) -0.014(4) C25 0.060(4) 0.096(6) 0.039(3) 0.013(3) -0.005(3) -0.012(4) C26 0.053(3) 0.065(4) 0.050(3) 0.012(3) -0.001(3) -0.010(3) C27 0.032(3) 0.045(3) 0.037(3) 0.000(2) 0.005(2) 0.001(2) C28 0.029(2) 0.047(3) 0.049(3) -0.004(2) 0.006(2) -0.003(2) C29 0.024(2) 0.061(4) 0.052(3) 0.005(3) 0.006(2) 0.003(2) C30 0.034(3) 0.055(4) 0.048(3) -0.002(3) -0.001(2) 0.004(2) C31 0.053(4) 0.069(4) 0.063(4) -0.010(3) -0.011(3) 0.018(3) C32 0.043(3) 0.049(4) 0.046(3) 0.002(3) 0.007(3) -0.005(2) C33 0.096(5) 0.051(4) 0.059(4) 0.007(3) -0.026(4) 0.000(3) C34 0.120(7) 0.063(5) 0.090(6) 0.014(4) -0.044(5) 0.011(4) C35 0.097(5) 0.044(4) 0.103(6) 0.007(4) -0.007(4) 0.012(4) C36 0.090(5) 0.055(4) 0.085(5) -0.016(3) -0.024(4) 0.008(3) C37 0.065(4) 0.061(4) 0.069(5) -0.004(3) -0.024(3) 0.010(3) C38 0.069(4) 0.059(4) 0.065(4) -0.010(3) -0.002(3) 0.013(3) C39 0.080(5) 0.096(6) 0.072(5) -0.022(4) 0.001(4) 0.017(4) C40 0.091(6) 0.133(9) 0.078(6) -0.032(6) -0.006(5) -0.007(6) C41 0.135(8) 0.091(6) 0.078(6) -0.033(5) 0.009(6) 0.004(6) C42 0.108(7) 0.113(7) 0.115(7) -0.048(6) 0.008(6) 0.023(5) C43 0.088(5) 0.109(6) 0.089(6) -0.038(5) -0.007(5) 0.043(5) _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 C27 2.089(5) . ? Pd1 C28 2.131(4) . ? Pd1 N1 2.254(4) . ? Pd1 P1 2.2655(12) . ? Fe1 C6 2.026(5) . ? Fe1 C7 2.029(6) . ? Fe1 C10 2.029(7) . ? Fe1 C5 2.034(4) . ? Fe1 C13 2.034(7) . ? Fe1 C14 2.034(7) . ? Fe1 C12 2.034(8) . ? Fe1 C11 2.035(8) . ? Fe1 C8 2.042(6) . ? Fe1 C9 2.049(4) . ? P1 C9 1.814(5) . ? P1 C15 1.831(5) . ? P1 C21 1.835(5) . ? O1 C29 1.239(6) . ? N1 C4 1.478(7) . ? N1 C3 1.484(6) . ? N1 C1 1.505(6) . ? C1 C5 1.521(7) . ? C1 C2 1.537(7) . ? C5 C6 1.410(6) . ? C5 C9 1.447(7) . ? C6 C7 1.406(7) . ? C7 C8 1.409(8) . ? C8 C9 1.440(6) . ? C10 C11 1.371(12) . ? C10 C14 1.455(12) . ? C11 C12 1.386(11) . ? C12 C13 1.383(11) . ? C13 C14 1.411(12) . ? C15 C16 1.369(7) . ? C15 C20 1.394(7) . ? C16 C17 1.394(8) . ? C17 C18 1.365(10) . ? C18 C19 1.350(10) . ? C19 C20 1.389(8) . ? C21 C22 1.385(7) . ? C21 C26 1.397(7) . ? C22 C23 1.390(8) . ? C23 C24 1.379(9) . ? C24 C25 1.348(9) . ? C25 C26 1.374(8) . ? C27 C28 1.427(6) . ? C27 C32 1.474(7) . ? C28 C29 1.439(7) . ? C29 C30 1.494(7) . ? C30 C31 1.315(7) . ? C31 C38 1.467(8) . ? C32 C37 1.382(7) . ? C32 C33 1.391(7) . ? C33 C34 1.374(9) . ? C34 C35 1.367(10) . ? C35 C36 1.346(9) . ? C36 C37 1.381(8) . ? C38 C39 1.378(8) . ? C38 C43 1.381(8) . ? C39 C40 1.389(10) . ? C40 C41 1.354(10) . ? C41 C42 1.365(10) . ? C42 C43 1.350(10) . ? 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 C27 Pd1 C28 39.52(17) . . ? C27 Pd1 N1 150.93(15) . . ? C28 Pd1 N1 111.41(15) . . ? C27 Pd1 P1 110.82(13) . . ? C28 Pd1 P1 149.67(13) . . ? N1 Pd1 P1 97.96(9) . . ? C6 Fe1 C7 40.6(2) . . ? C6 Fe1 C10 160.6(4) . . ? C7 Fe1 C10 124.9(4) . . ? C6 Fe1 C5 40.65(18) . . ? C7 Fe1 C5 68.9(2) . . ? C10 Fe1 C5 158.1(4) . . ? C6 Fe1 C13 105.3(3) . . ? C7 Fe1 C13 118.9(3) . . ? C10 Fe1 C13 68.6(3) . . ? C5 Fe1 C13 122.5(3) . . ? C6 Fe1 C14 121.5(3) . . ? C7 Fe1 C14 105.2(3) . . ? C10 Fe1 C14 42.0(3) . . ? C5 Fe1 C14 158.2(4) . . ? C13 Fe1 C14 40.6(3) . . ? C6 Fe1 C12 120.9(3) . . ? C7 Fe1 C12 154.6(3) . . ? C10 Fe1 C12 66.9(4) . . ? C5 Fe1 C12 108.4(3) . . ? C13 Fe1 C12 39.7(3) . . ? C14 Fe1 C12 67.5(4) . . ? C6 Fe1 C11 157.0(4) . . ? C7 Fe1 C11 162.2(4) . . ? C10 Fe1 C11 39.4(3) . . ? C5 Fe1 C11 123.3(3) . . ? C13 Fe1 C11 67.6(3) . . ? C14 Fe1 C11 68.3(4) . . ? C12 Fe1 C11 39.8(3) . . ? C6 Fe1 C8 68.2(2) . . ? C7 Fe1 C8 40.5(2) . . ? C10 Fe1 C8 109.0(3) . . ? C5 Fe1 C8 69.33(19) . . ? C13 Fe1 C8 154.9(3) . . ? C14 Fe1 C8 120.6(3) . . ? C12 Fe1 C8 164.2(3) . . ? C11 Fe1 C8 127.4(3) . . ? C6 Fe1 C9 68.71(19) . . ? C7 Fe1 C9 68.9(2) . . ? C10 Fe1 C9 122.8(3) . . ? C5 Fe1 C9 41.50(18) . . ? C13 Fe1 C9 161.2(3) . . ? C14 Fe1 C9 157.8(4) . . ? C12 Fe1 C9 126.8(3) . . ? C11 Fe1 C9 110.5(3) . . ? C8 Fe1 C9 41.22(17) . . ? C9 P1 C15 108.3(2) . . ? C9 P1 C21 102.7(2) . . ? C15 P1 C21 102.8(2) . . ? C9 P1 Pd1 109.50(14) . . ? C15 P1 Pd1 122.96(18) . . ? C21 P1 Pd1 108.58(16) . . ? C4 N1 C3 109.1(4) . . ? C4 N1 C1 112.8(4) . . ? C3 N1 C1 109.8(4) . . ? C4 N1 Pd1 110.5(3) . . ? C3 N1 Pd1 102.1(3) . . ? C1 N1 Pd1 112.0(3) . . ? N1 C1 C5 110.4(4) . . ? N1 C1 C2 114.7(5) . . ? C5 C1 C2 109.9(5) . . ? C6 C5 C9 107.2(4) . . ? C6 C5 C1 126.5(5) . . ? C9 C5 C1 126.3(4) . . ? C6 C5 Fe1 69.4(3) . . ? C9 C5 Fe1 69.8(2) . . ? C1 C5 Fe1 124.1(3) . . ? C7 C6 C5 109.4(5) . . ? C7 C6 Fe1 69.8(3) . . ? C5 C6 Fe1 70.0(3) . . ? C6 C7 C8 108.3(4) . . ? C6 C7 Fe1 69.6(3) . . ? C8 C7 Fe1 70.3(3) . . ? C7 C8 C9 108.1(5) . . ? C7 C8 Fe1 69.2(4) . . ? C9 C8 Fe1 69.6(3) . . ? C8 C9 C5 106.9(4) . . ? C8 C9 P1 127.9(4) . . ? C5 C9 P1 124.2(3) . . ? C8 C9 Fe1 69.2(3) . . ? C5 C9 Fe1 68.7(2) . . ? P1 C9 Fe1 135.9(2) . . ? C11 C10 C14 107.8(9) . . ? C11 C10 Fe1 70.5(4) . . ? C14 C10 Fe1 69.2(4) . . ? C10 C11 C12 108.6(9) . . ? C10 C11 Fe1 70.0(5) . . ? C12 C11 Fe1 70.0(5) . . ? C13 C12 C11 109.7(9) . . ? C13 C12 Fe1 70.1(5) . . ? C11 C12 Fe1 70.1(5) . . ? C12 C13 C14 107.9(8) . . ? C12 C13 Fe1 70.1(4) . . ? C14 C13 Fe1 69.7(4) . . ? C13 C14 C10 106.0(8) . . ? C13 C14 Fe1 69.7(4) . . ? C10 C14 Fe1 68.8(4) . . ? C16 C15 C20 119.9(5) . . ? C16 C15 P1 117.8(4) . . ? C20 C15 P1 122.3(4) . . ? C15 C16 C17 119.7(6) . . ? C18 C17 C16 119.7(7) . . ? C19 C18 C17 121.3(7) . . ? C18 C19 C20 120.0(7) . . ? C19 C20 C15 119.4(6) . . ? C22 C21 C26 117.5(5) . . ? C22 C21 P1 120.9(4) . . ? C26 C21 P1 121.3(4) . . ? C21 C22 C23 120.9(6) . . ? C24 C23 C22 119.8(6) . . ? C25 C24 C23 120.0(6) . . ? C24 C25 C26 121.0(6) . . ? C25 C26 C21 120.9(6) . . ? C28 C27 C32 123.1(4) . . ? C28 C27 Pd1 71.8(3) . . ? C32 C27 Pd1 118.3(3) . . ? C27 C28 C29 126.5(4) . . ? C27 C28 Pd1 68.7(2) . . ? C29 C28 Pd1 102.5(3) . . ? O1 C29 C28 121.9(5) . . ? O1 C29 C30 118.9(5) . . ? C28 C29 C30 119.2(4) . . ? C31 C30 C29 121.5(5) . . ? C30 C31 C38 129.0(5) . . ? C37 C32 C33 116.6(5) . . ? C37 C32 C27 123.4(5) . . ? C33 C32 C27 119.9(5) . . ? C34 C33 C32 120.6(6) . . ? C35 C34 C33 121.7(7) . . ? C36 C35 C34 118.3(6) . . ? C35 C36 C37 121.2(6) . . ? C36 C37 C32 121.5(5) . . ? C39 C38 C43 116.3(6) . . ? C39 C38 C31 122.1(6) . . ? C43 C38 C31 121.6(6) . . ? C38 C39 C40 120.5(7) . . ? C41 C40 C39 120.9(8) . . ? C40 C41 C42 119.3(8) . . ? C43 C42 C41 119.7(8) . . ? C42 C43 C38 123.3(8) . . ? 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 C27 Pd1 P1 C9 167.3(2) . . . . ? C28 Pd1 P1 C9 157.2(3) . . . . ? N1 Pd1 P1 C9 -8.52(19) . . . . ? C27 Pd1 P1 C15 -63.8(2) . . . . ? C28 Pd1 P1 C15 -74.0(3) . . . . ? N1 Pd1 P1 C15 120.4(2) . . . . ? C27 Pd1 P1 C21 55.9(2) . . . . ? C28 Pd1 P1 C21 45.8(3) . . . . ? N1 Pd1 P1 C21 -119.9(2) . . . . ? C27 Pd1 N1 C4 -78.0(5) . . . . ? C28 Pd1 N1 C4 -78.3(3) . . . . ? P1 Pd1 N1 C4 94.0(3) . . . . ? C27 Pd1 N1 C3 38.0(5) . . . . ? C28 Pd1 N1 C3 37.6(4) . . . . ? P1 Pd1 N1 C3 -150.1(3) . . . . ? C27 Pd1 N1 C1 155.4(4) . . . . ? C28 Pd1 N1 C1 155.0(3) . . . . ? P1 Pd1 N1 C1 -32.7(3) . . . . ? C4 N1 C1 C5 -55.4(5) . . . . ? C3 N1 C1 C5 -177.2(4) . . . . ? Pd1 N1 C1 C5 70.0(5) . . . . ? C4 N1 C1 C2 69.4(6) . . . . ? C3 N1 C1 C2 -52.4(6) . . . . ? Pd1 N1 C1 C2 -165.2(4) . . . . ? N1 C1 C5 C6 115.7(5) . . . . ? C2 C1 C5 C6 -11.8(7) . . . . ? N1 C1 C5 C9 -67.1(6) . . . . ? C2 C1 C5 C9 165.4(5) . . . . ? N1 C1 C5 Fe1 -155.9(3) . . . . ? C2 C1 C5 Fe1 76.5(6) . . . . ? C7 Fe1 C5 C6 -36.8(3) . . . . ? C10 Fe1 C5 C6 -170.0(9) . . . . ? C13 Fe1 C5 C6 74.8(5) . . . . ? C14 Fe1 C5 C6 41.2(10) . . . . ? C12 Fe1 C5 C6 116.4(4) . . . . ? C11 Fe1 C5 C6 157.8(4) . . . . ? C8 Fe1 C5 C6 -80.3(3) . . . . ? C9 Fe1 C5 C6 -118.4(4) . . . . ? C6 Fe1 C5 C9 118.4(4) . . . . ? C7 Fe1 C5 C9 81.6(3) . . . . ? C10 Fe1 C5 C9 -51.6(10) . . . . ? C13 Fe1 C5 C9 -166.8(4) . . . . ? C14 Fe1 C5 C9 159.6(8) . . . . ? C12 Fe1 C5 C9 -125.2(4) . . . . ? C11 Fe1 C5 C9 -83.8(4) . . . . ? C8 Fe1 C5 C9 38.1(3) . . . . ? C6 Fe1 C5 C1 -120.8(6) . . . . ? C7 Fe1 C5 C1 -157.6(5) . . . . ? C10 Fe1 C5 C1 69.2(11) . . . . ? C13 Fe1 C5 C1 -46.0(6) . . . . ? C14 Fe1 C5 C1 -79.6(10) . . . . ? C12 Fe1 C5 C1 -4.4(5) . . . . ? C11 Fe1 C5 C1 37.0(6) . . . . ? C8 Fe1 C5 C1 158.9(5) . . . . ? C9 Fe1 C5 C1 120.8(5) . . . . ? C9 C5 C6 C7 -1.0(6) . . . . ? C1 C5 C6 C7 176.6(5) . . . . ? Fe1 C5 C6 C7 58.8(4) . . . . ? C9 C5 C6 Fe1 -59.8(3) . . . . ? C1 C5 C6 Fe1 117.8(5) . . . . ? C10 Fe1 C6 C7 48.1(10) . . . . ? C5 Fe1 C6 C7 -120.7(5) . . . . ? C13 Fe1 C6 C7 116.8(4) . . . . ? C14 Fe1 C6 C7 75.9(5) . . . . ? C12 Fe1 C6 C7 156.9(4) . . . . ? C11 Fe1 C6 C7 -174.7(6) . . . . ? C8 Fe1 C6 C7 -37.6(3) . . . . ? C9 Fe1 C6 C7 -82.0(3) . . . . ? C7 Fe1 C6 C5 120.7(5) . . . . ? C10 Fe1 C6 C5 168.8(9) . . . . ? C13 Fe1 C6 C5 -122.4(4) . . . . ? C14 Fe1 C6 C5 -163.4(5) . . . . ? C12 Fe1 C6 C5 -82.4(4) . . . . ? C11 Fe1 C6 C5 -53.9(8) . . . . ? C8 Fe1 C6 C5 83.2(3) . . . . ? C9 Fe1 C6 C5 38.7(3) . . . . ? C5 C6 C7 C8 0.9(6) . . . . ? Fe1 C6 C7 C8 59.8(4) . . . . ? C5 C6 C7 Fe1 -58.9(4) . . . . ? C10 Fe1 C7 C6 -162.4(4) . . . . ? C5 Fe1 C7 C6 36.9(3) . . . . ? C13 Fe1 C7 C6 -79.5(4) . . . . ? C14 Fe1 C7 C6 -121.0(4) . . . . ? C12 Fe1 C7 C6 -51.8(7) . . . . ? C11 Fe1 C7 C6 173.2(8) . . . . ? C8 Fe1 C7 C6 119.3(4) . . . . ? C9 Fe1 C7 C6 81.5(3) . . . . ? C6 Fe1 C7 C8 -119.3(4) . . . . ? C10 Fe1 C7 C8 78.2(4) . . . . ? C5 Fe1 C7 C8 -82.5(3) . . . . ? C13 Fe1 C7 C8 161.1(4) . . . . ? C14 Fe1 C7 C8 119.6(4) . . . . ? C12 Fe1 C7 C8 -171.2(6) . . . . ? C11 Fe1 C7 C8 53.8(10) . . . . ? C9 Fe1 C7 C8 -37.8(3) . . . . ? C6 C7 C8 C9 -0.5(6) . . . . ? Fe1 C7 C8 C9 59.0(4) . . . . ? C6 C7 C8 Fe1 -59.4(4) . . . . ? C6 Fe1 C8 C7 37.6(3) . . . . ? C10 Fe1 C8 C7 -121.8(5) . . . . ? C5 Fe1 C8 C7 81.4(3) . . . . ? C13 Fe1 C8 C7 -41.9(8) . . . . ? C14 Fe1 C8 C7 -77.1(5) . . . . ? C12 Fe1 C8 C7 166.0(10) . . . . ? C11 Fe1 C8 C7 -161.9(4) . . . . ? C9 Fe1 C8 C7 119.7(4) . . . . ? C6 Fe1 C8 C9 -82.1(3) . . . . ? C7 Fe1 C8 C9 -119.7(4) . . . . ? C10 Fe1 C8 C9 118.5(4) . . . . ? C5 Fe1 C8 C9 -38.4(3) . . . . ? C13 Fe1 C8 C9 -161.6(6) . . . . ? C14 Fe1 C8 C9 163.2(4) . . . . ? C12 Fe1 C8 C9 46.3(11) . . . . ? C11 Fe1 C8 C9 78.4(5) . . . . ? C7 C8 C9 C5 -0.1(6) . . . . ? Fe1 C8 C9 C5 58.6(3) . . . . ? C7 C8 C9 P1 168.7(4) . . . . ? Fe1 C8 C9 P1 -132.6(4) . . . . ? C7 C8 C9 Fe1 -58.7(4) . . . . ? C6 C5 C9 C8 0.7(5) . . . . ? C1 C5 C9 C8 -176.9(5) . . . . ? Fe1 C5 C9 C8 -58.8(3) . . . . ? C6 C5 C9 P1 -168.7(3) . . . . ? C1 C5 C9 P1 13.7(7) . . . . ? Fe1 C5 C9 P1 131.8(3) . . . . ? C6 C5 C9 Fe1 59.5(3) . . . . ? C1 C5 C9 Fe1 -118.1(5) . . . . ? C15 P1 C9 C8 76.8(5) . . . . ? C21 P1 C9 C8 -31.4(5) . . . . ? Pd1 P1 C9 C8 -146.6(4) . . . . ? C15 P1 C9 C5 -116.1(4) . . . . ? C21 P1 C9 C5 135.6(4) . . . . ? Pd1 P1 C9 C5 20.4(4) . . . . ? C15 P1 C9 Fe1 -22.0(4) . . . . ? C21 P1 C9 Fe1 -130.3(3) . . . . ? Pd1 P1 C9 Fe1 114.5(3) . . . . ? C6 Fe1 C9 C8 80.9(3) . . . . ? C7 Fe1 C9 C8 37.2(3) . . . . ? C10 Fe1 C9 C8 -81.5(5) . . . . ? C5 Fe1 C9 C8 118.8(4) . . . . ? C13 Fe1 C9 C8 155.5(9) . . . . ? C14 Fe1 C9 C8 -41.1(9) . . . . ? C12 Fe1 C9 C8 -165.7(4) . . . . ? C11 Fe1 C9 C8 -123.8(4) . . . . ? C6 Fe1 C9 C5 -37.9(3) . . . . ? C7 Fe1 C9 C5 -81.6(3) . . . . ? C10 Fe1 C9 C5 159.7(5) . . . . ? C13 Fe1 C9 C5 36.7(10) . . . . ? C14 Fe1 C9 C5 -159.9(8) . . . . ? C12 Fe1 C9 C5 75.5(4) . . . . ? C11 Fe1 C9 C5 117.4(4) . . . . ? C8 Fe1 C9 C5 -118.8(4) . . . . ? C6 Fe1 C9 P1 -155.7(4) . . . . ? C7 Fe1 C9 P1 160.7(4) . . . . ? C10 Fe1 C9 P1 41.9(6) . . . . ? C5 Fe1 C9 P1 -117.7(5) . . . . ? C13 Fe1 C9 P1 -81.0(9) . . . . ? C14 Fe1 C9 P1 82.3(9) . . . . ? C12 Fe1 C9 P1 -42.3(5) . . . . ? C11 Fe1 C9 P1 -0.3(5) . . . . ? C8 Fe1 C9 P1 123.4(5) . . . . ? C6 Fe1 C10 C11 155.3(8) . . . . ? C7 Fe1 C10 C11 -168.5(5) . . . . ? C5 Fe1 C10 C11 -44.5(12) . . . . ? C13 Fe1 C10 C11 80.4(6) . . . . ? C14 Fe1 C10 C11 118.8(8) . . . . ? C12 Fe1 C10 C11 37.3(5) . . . . ? C8 Fe1 C10 C11 -126.3(5) . . . . ? C9 Fe1 C10 C11 -82.7(6) . . . . ? C6 Fe1 C10 C14 36.5(13) . . . . ? C7 Fe1 C10 C14 72.7(7) . . . . ? C5 Fe1 C10 C14 -163.3(7) . . . . ? C13 Fe1 C10 C14 -38.4(6) . . . . ? C12 Fe1 C10 C14 -81.5(6) . . . . ? C11 Fe1 C10 C14 -118.8(8) . . . . ? C8 Fe1 C10 C14 114.9(6) . . . . ? C9 Fe1 C10 C14 158.5(5) . . . . ? C14 C10 C11 C12 -0.2(9) . . . . ? Fe1 C10 C11 C12 -59.7(5) . . . . ? C14 C10 C11 Fe1 59.4(5) . . . . ? C6 Fe1 C11 C10 -159.2(6) . . . . ? C7 Fe1 C11 C10 32.3(12) . . . . ? C5 Fe1 C11 C10 161.8(5) . . . . ? C13 Fe1 C11 C10 -83.1(6) . . . . ? C14 Fe1 C11 C10 -39.1(6) . . . . ? C12 Fe1 C11 C10 -119.5(8) . . . . ? C8 Fe1 C11 C10 73.5(6) . . . . ? C9 Fe1 C11 C10 117.1(5) . . . . ? C6 Fe1 C11 C12 -39.6(10) . . . . ? C7 Fe1 C11 C12 151.8(8) . . . . ? C10 Fe1 C11 C12 119.5(8) . . . . ? C5 Fe1 C11 C12 -78.7(6) . . . . ? C13 Fe1 C11 C12 36.5(5) . . . . ? C14 Fe1 C11 C12 80.4(6) . . . . ? C8 Fe1 C11 C12 -166.9(4) . . . . ? C9 Fe1 C11 C12 -123.4(5) . . . . ? C10 C11 C12 C13 0.5(9) . . . . ? Fe1 C11 C12 C13 -59.1(5) . . . . ? C10 C11 C12 Fe1 59.6(6) . . . . ? C6 Fe1 C12 C13 -76.2(6) . . . . ? C7 Fe1 C12 C13 -39.6(10) . . . . ? C10 Fe1 C12 C13 83.8(6) . . . . ? C5 Fe1 C12 C13 -119.0(5) . . . . ? C14 Fe1 C12 C13 38.1(5) . . . . ? C11 Fe1 C12 C13 120.7(8) . . . . ? C8 Fe1 C12 C13 161.9(9) . . . . ? C9 Fe1 C12 C13 -161.6(5) . . . . ? C6 Fe1 C12 C11 163.1(5) . . . . ? C7 Fe1 C12 C11 -160.3(6) . . . . ? C10 Fe1 C12 C11 -36.9(5) . . . . ? C5 Fe1 C12 C11 120.2(5) . . . . ? C13 Fe1 C12 C11 -120.7(8) . . . . ? C14 Fe1 C12 C11 -82.6(6) . . . . ? C8 Fe1 C12 C11 41.1(13) . . . . ? C9 Fe1 C12 C11 77.7(6) . . . . ? C11 C12 C13 C14 -0.6(8) . . . . ? Fe1 C12 C13 C14 -59.7(5) . . . . ? C11 C12 C13 Fe1 59.1(5) . . . . ? C6 Fe1 C13 C12 120.3(5) . . . . ? C7 Fe1 C13 C12 161.8(5) . . . . ? C10 Fe1 C13 C12 -79.2(6) . . . . ? C5 Fe1 C13 C12 79.6(6) . . . . ? C14 Fe1 C13 C12 -118.8(8) . . . . ? C11 Fe1 C13 C12 -36.6(5) . . . . ? C8 Fe1 C13 C12 -168.4(6) . . . . ? C9 Fe1 C13 C12 51.6(11) . . . . ? C6 Fe1 C13 C14 -120.9(6) . . . . ? C7 Fe1 C13 C14 -79.3(6) . . . . ? C10 Fe1 C13 C14 39.7(6) . . . . ? C5 Fe1 C13 C14 -161.5(5) . . . . ? C12 Fe1 C13 C14 118.8(8) . . . . ? C11 Fe1 C13 C14 82.3(6) . . . . ? C8 Fe1 C13 C14 -49.6(9) . . . . ? C9 Fe1 C13 C14 170.4(7) . . . . ? C12 C13 C14 C10 0.4(8) . . . . ? Fe1 C13 C14 C10 -59.6(5) . . . . ? C12 C13 C14 Fe1 60.0(5) . . . . ? C11 C10 C14 C13 -0.1(9) . . . . ? Fe1 C10 C14 C13 60.1(5) . . . . ? C11 C10 C14 Fe1 -60.2(5) . . . . ? C6 Fe1 C14 C13 76.2(6) . . . . ? C7 Fe1 C14 C13 117.0(5) . . . . ? C10 Fe1 C14 C13 -117.3(9) . . . . ? C5 Fe1 C14 C13 46.0(11) . . . . ? C12 Fe1 C14 C13 -37.3(5) . . . . ? C11 Fe1 C14 C13 -80.5(6) . . . . ? C8 Fe1 C14 C13 158.0(5) . . . . ? C9 Fe1 C14 C13 -171.8(6) . . . . ? C6 Fe1 C14 C10 -166.6(6) . . . . ? C7 Fe1 C14 C10 -125.8(6) . . . . ? C5 Fe1 C14 C10 163.3(8) . . . . ? C13 Fe1 C14 C10 117.3(9) . . . . ? C12 Fe1 C14 C10 80.0(6) . . . . ? C11 Fe1 C14 C10 36.8(6) . . . . ? C8 Fe1 C14 C10 -84.8(7) . . . . ? C9 Fe1 C14 C10 -54.5(11) . . . . ? C9 P1 C15 C16 126.2(4) . . . . ? C21 P1 C15 C16 -125.6(4) . . . . ? Pd1 P1 C15 C16 -3.2(5) . . . . ? C9 P1 C15 C20 -54.0(5) . . . . ? C21 P1 C15 C20 54.2(5) . . . . ? Pd1 P1 C15 C20 176.7(4) . . . . ? C20 C15 C16 C17 -0.6(9) . . . . ? P1 C15 C16 C17 179.3(5) . . . . ? C15 C16 C17 C18 0.7(11) . . . . ? C16 C17 C18 C19 0.0(12) . . . . ? C17 C18 C19 C20 -0.9(12) . . . . ? C18 C19 C20 C15 1.0(10) . . . . ? C16 C15 C20 C19 -0.3(9) . . . . ? P1 C15 C20 C19 179.9(5) . . . . ? C9 P1 C21 C22 -42.2(5) . . . . ? C15 P1 C21 C22 -154.6(4) . . . . ? Pd1 P1 C21 C22 73.7(4) . . . . ? C9 P1 C21 C26 143.9(4) . . . . ? C15 P1 C21 C26 31.5(5) . . . . ? Pd1 P1 C21 C26 -100.2(4) . . . . ? C26 C21 C22 C23 -0.2(8) . . . . ? P1 C21 C22 C23 -174.3(4) . . . . ? C21 C22 C23 C24 0.8(9) . . . . ? C22 C23 C24 C25 -1.0(9) . . . . ? C23 C24 C25 C26 0.6(9) . . . . ? C24 C25 C26 C21 0.1(9) . . . . ? C22 C21 C26 C25 -0.3(8) . . . . ? P1 C21 C26 C25 173.8(4) . . . . ? N1 Pd1 C27 C28 -0.5(5) . . . . ? P1 Pd1 C27 C28 -172.0(2) . . . . ? C28 Pd1 C27 C32 -118.4(5) . . . . ? N1 Pd1 C27 C32 -118.9(4) . . . . ? P1 Pd1 C27 C32 69.6(4) . . . . ? C32 C27 C28 C29 -157.5(5) . . . . ? Pd1 C27 C28 C29 90.0(5) . . . . ? C32 C27 C28 Pd1 112.4(4) . . . . ? N1 Pd1 C28 C27 179.7(3) . . . . ? P1 Pd1 C28 C27 15.0(4) . . . . ? C27 Pd1 C28 C29 -124.5(4) . . . . ? N1 Pd1 C28 C29 55.2(3) . . . . ? P1 Pd1 C28 C29 -109.6(3) . . . . ? C27 C28 C29 O1 178.2(4) . . . . ? Pd1 C28 C29 O1 -109.2(4) . . . . ? C27 C28 C29 C30 0.2(7) . . . . ? Pd1 C28 C29 C30 72.8(4) . . . . ? O1 C29 C30 C31 -22.7(8) . . . . ? C28 C29 C30 C31 155.4(5) . . . . ? C29 C30 C31 C38 -175.0(6) . . . . ? C28 C27 C32 C37 -8.3(8) . . . . ? Pd1 C27 C32 C37 77.5(6) . . . . ? C28 C27 C32 C33 171.0(5) . . . . ? Pd1 C27 C32 C33 -103.2(5) . . . . ? C37 C32 C33 C34 -2.5(10) . . . . ? C27 C32 C33 C34 178.2(6) . . . . ? C32 C33 C34 C35 3.5(13) . . . . ? C33 C34 C35 C36 -2.9(13) . . . . ? C34 C35 C36 C37 1.5(12) . . . . ? C35 C36 C37 C32 -0.7(11) . . . . ? C33 C32 C37 C36 1.1(9) . . . . ? C27 C32 C37 C36 -179.6(5) . . . . ? C30 C31 C38 C39 -17.5(11) . . . . ? C30 C31 C38 C43 160.5(7) . . . . ? C43 C38 C39 C40 2.5(11) . . . . ? C31 C38 C39 C40 -179.4(7) . . . . ? C38 C39 C40 C41 -2.5(14) . . . . ? C39 C40 C41 C42 0.7(15) . . . . ? C40 C41 C42 C43 1.1(15) . . . . ? C41 C42 C43 C38 -1.0(15) . . . . ? C39 C38 C43 C42 -0.8(12) . . . . ? C31 C38 C43 C42 -178.9(8) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.411 _refine_diff_density_min -0.493 _refine_diff_density_rms 0.075