Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Partha Mukherjee' 'S. Batten' 'Sushobhan Ghosh' 'David Turner' _publ_contact_author_name 'Partha Mukherjee' _publ_contact_author_address ; Department of Inorganic and Physical Chemistry Indian Institute of Science Bangalore India 560012 INDIA ; _publ_contact_author_email PSM@IPC.IISC.ERNET.IN _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Self-assembly of a heterometallic molecular triangle using an ambidentate ligand and self-selection for a single linkage isomer ; data_1 _database_code_depnum_ccdc_archive 'CCDC 637106' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common PSM-168 _chemical_melting_point ? _chemical_formula_moiety C120H96Fe3N3O6P6Pd3,3(C1F3S1O3),7(C1O1H4),2(C4H10O1),2(H2O) _chemical_formula_sum 'C138 H138 F9 Fe3 N3 O26 P6 Pd3 S3' _chemical_formula_weight 3151.93 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c 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' '-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 49.293(9) _cell_length_b 23.145(4) _cell_length_c 25.561(5) _cell_angle_alpha 90.00 _cell_angle_beta 106.793(3) _cell_angle_gamma 90.00 _cell_volume 27919(9) _cell_formula_units_Z 8 _cell_measurement_temperature 123(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.500 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 12704 _exptl_absorpt_coefficient_mu 0.877 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7488 _exptl_absorpt_correction_T_max 0.9174 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(1) _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 X8 Apex II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 53829 _diffrn_reflns_av_R_equivalents 0.0729 _diffrn_reflns_av_sigmaI/netI 0.0994 _diffrn_reflns_limit_h_min -56 _diffrn_reflns_limit_h_max 58 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 4.09 _diffrn_reflns_theta_max 25.00 _reflns_number_total 22419 _reflns_number_gt 14946 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART (Bruker)' _computing_cell_refinement 'Bruker SMART (Bruker)' _computing_data_reduction 'Bruker SAINT (Bruker)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed (Barbour, 1999)' _computing_publication_material 'CIFTAB (Sheldrick, 1997)' _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^)+(0.2000P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 22419 _refine_ls_number_parameters 1880 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1248 _refine_ls_R_factor_gt 0.0854 _refine_ls_wR_factor_ref 0.2413 _refine_ls_wR_factor_gt 0.2078 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.006 _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 0.111370(11) 0.94464(2) 0.03649(3) 0.030 Uani 1 1 d . . . Fe1 Fe 0.07189(2) 1.10852(4) 0.03103(5) 0.036 Uani 1 1 d . . . P1 P 0.13064(4) 1.03093(8) 0.07359(10) 0.032 Uani 1 1 d . . . O1 O 0.11635(11) 0.7252(2) 0.1060(2) 0.035 Uani 1 1 d . . . N1 N 0.09972(13) 0.8619(3) 0.0028(3) 0.031 Uani 1 1 d . . . C1 C 0.09006(16) 0.8537(3) -0.0501(4) 0.036 Uani 1 1 d . . . H1 H 0.0884 0.8860 -0.0738 0.043 Uiso 1 1 calc R . . S1A S 0.45516(8) 0.8221(2) 0.4103(2) 0.125 Uani 1 1 d . . . F1A F 0.4871(3) 0.8239(8) 0.3526(11) 0.299 Uani 1 1 d . . . O1A O 0.4694(3) 0.7808(5) 0.4467(5) 0.147 Uani 1 1 d . . . C1A C 0.4579(4) 0.8183(7) 0.3457(7) 0.118 Uani 1 1 d . . . S1B S 0.40887(10) 0.51287(17) 0.16601(19) 0.053 Uani 0.63 1 d P A 1 F1B F 0.4391(3) 0.6066(6) 0.1939(5) 0.114 Uani 0.63 1 d P A 1 O1B O 0.4325(3) 0.4762(7) 0.1863(6) 0.118 Uani 0.63 1 d P A 1 C1B C 0.4176(4) 0.5798(8) 0.2031(7) 0.059 Uani 0.63 1 d P A 1 S1C S 0.40132(17) 0.5379(4) 0.1600(4) 0.058 Uani 0.37 1 d P A 2 F1C F 0.4181(5) 0.6380(10) 0.2027(9) 0.093 Uani 0.37 1 d P A 2 O1C O 0.4288(5) 0.5314(11) 0.1505(10) 0.082 Uani 0.37 1 d P A 2 C1C C 0.4085(7) 0.5851(15) 0.2229(17) 0.067 Uani 0.37 1 d PU A 2 S1D S 0.25277(16) 0.8816(2) 0.4007(3) 0.066 Uani 0.46 1 d P B 1 F1D F 0.2530(5) 0.7720(7) 0.4284(7) 0.107 Uani 0.46 1 d P B 1 O1D O 0.2741(3) 0.8629(7) 0.3685(10) 0.054 Uani 0.46 1 d P B 1 C1D C 0.2555(5) 0.8206(11) 0.4483(17) 0.048 Uani 0.46 1 d P B 1 S1E S 0.27002(10) 0.88262(16) 0.4191(2) 0.045 Uani 0.54 1 d P B 2 F1E F 0.2704(3) 0.7772(4) 0.4559(6) 0.070 Uani 0.54 1 d P B 2 O1E O 0.2972(2) 0.8876(6) 0.4602(5) 0.061 Uani 0.54 1 d P B 2 C1E C 0.2555(9) 0.8286(11) 0.4478(15) 0.085 Uani 0.54 1 d P B 2 Pd2 Pd 0.131230(12) 0.66321(2) 0.16501(3) 0.031 Uani 1 1 d . . . Fe2 Fe 0.09114(3) 0.57901(5) 0.26573(7) 0.051 Uani 1 1 d . . . P2 P 0.06527(4) 0.96499(8) 0.02537(10) 0.032 Uani 1 1 d . . . O2 O 0.09566(11) 0.6609(2) 0.0407(3) 0.040 Uani 1 1 d . . . N2 N 0.15974(13) 0.6374(2) 0.1226(3) 0.034 Uani 1 1 d . . . C2 C 0.08220(19) 0.7997(3) -0.0726(4) 0.046 Uani 1 1 d . . . H2 H 0.0751 0.7949 -0.1111 0.055 Uiso 1 1 calc R . . F2A F 0.4455(4) 0.8612(7) 0.3158(8) 0.257 Uani 1 1 d . . . O2A O 0.4719(4) 0.8872(6) 0.4308(9) 0.212 Uani 1 1 d . . . F2B F 0.4252(5) 0.5709(9) 0.2571(7) 0.113 Uani 0.63 1 d P A 1 O2B O 0.3827(3) 0.4950(6) 0.1785(8) 0.084 Uani 0.63 1 d P A 1 F2C F 0.4298(4) 0.5671(13) 0.2614(14) 0.075 Uani 0.37 1 d P A 2 O2C O 0.3945(5) 0.4866(12) 0.1824(11) 0.077 Uani 0.37 1 d PU A 2 F2D F 0.2878(3) 0.8190(7) 0.4751(6) 0.084 Uani 0.46 1 d P B 1 O2D O 0.2646(4) 0.9313(7) 0.4313(8) 0.084 Uani 0.46 1 d P B 1 F2E F 0.2503(4) 0.8415(8) 0.4988(8) 0.090 Uani 0.54 1 d P B 2 O2E O 0.2502(3) 0.9274(6) 0.4177(8) 0.085 Uani 0.54 1 d P B 2 Pd3 Pd 0.270160(12) 0.77580(2) 0.14452(3) 0.031 Uani 1 1 d . . . Fe3 Fe 0.35252(2) 0.79695(5) 0.25567(6) 0.042 Uani 1 1 d . . . P3 P 0.09914(4) 0.70271(8) 0.20402(10) 0.036 Uani 1 1 d . . . O3 O 0.23684(10) 0.7208(2) 0.1444(2) 0.034 Uani 1 1 d . . . N3 N 0.23945(13) 0.8240(3) 0.0884(3) 0.031 Uani 1 1 d . . . C3 C 0.08499(17) 0.7527(3) -0.0378(4) 0.040 Uani 1 1 d . . . H3 H 0.0794 0.7152 -0.0517 0.048 Uiso 1 1 calc R . . F3A F 0.4498(2) 0.7668(4) 0.3324(6) 0.162 Uani 1 1 d . . . O3A O 0.42609(18) 0.8249(5) 0.3992(6) 0.141 Uani 1 1 d . . . F3B F 0.3972(3) 0.6181(6) 0.1887(8) 0.122 Uani 0.63 1 d P A 1 O3B O 0.4029(3) 0.5310(5) 0.1107(5) 0.066 Uani 0.63 1 d P A 1 F3C F 0.3863(4) 0.5966(8) 0.2308(8) 0.082 Uani 0.37 1 d P A 2 O3C O 0.3808(5) 0.5670(14) 0.1170(9) 0.099 Uani 0.37 1 d P A 2 F3D F 0.2481(4) 0.8315(7) 0.4874(7) 0.056 Uani 0.46 1 d PU B 1 O3D O 0.2228(4) 0.8808(10) 0.3776(7) 0.098 Uani 0.46 1 d P B 1 F3E F 0.2290(2) 0.8101(5) 0.4144(5) 0.072 Uani 0.54 1 d P B 2 O3E O 0.2668(2) 0.8610(7) 0.3653(7) 0.045 Uani 0.54 1 d P B 2 P4 P 0.15093(5) 0.60061(8) 0.23377(10) 0.037 Uani 1 1 d . . . O4 O 0.23710(11) 0.6933(2) 0.0606(3) 0.042 Uani 1 1 d . . . C4 C 0.09608(14) 0.7618(3) 0.0176(4) 0.030 Uani 1 1 d . . . P5 P 0.29895(4) 0.70816(8) 0.19941(10) 0.033 Uani 1 1 d . . . O5 O 0.15239(10) 0.9243(2) 0.0407(2) 0.035 Uani 1 1 d . . . C5 C 0.10312(15) 0.8165(3) 0.0370(4) 0.032 Uani 1 1 d . . . H5 H 0.1105 0.8225 0.0753 0.039 Uiso 1 1 calc R . . P6 P 0.30315(4) 0.84506(8) 0.14734(10) 0.035 Uani 1 1 d . . . O6 O 0.16060(11) 0.8644(2) 0.1127(2) 0.039 Uani 1 1 d . . . C6 C 0.10277(15) 0.7109(3) 0.0571(4) 0.033 Uani 1 1 d . . . O7 O 0.4525(4) 0.7659(10) 0.2039(9) 0.238 Uani 1 1 d . . . C7 C 0.15510(17) 0.5903(3) 0.0907(4) 0.034 Uani 1 1 d . . . H7 H 0.1384 0.5683 0.0873 0.041 Uiso 1 1 calc R . . O8 O 0.4247(2) 0.7266(5) 0.6224(5) 0.125 Uani 1 1 d . . . C8 C 0.17327(18) 0.5727(3) 0.0631(4) 0.042 Uani 1 1 d . . . H8 H 0.1700 0.5374 0.0434 0.051 Uiso 1 1 calc R . . O9 O 0.3941(3) 0.8792(7) 0.4520(7) 0.183 Uani 1 1 d . . . C9 C 0.19678(17) 0.6062(3) 0.0636(4) 0.040 Uani 1 1 d . . . H9 H 0.2090 0.5961 0.0423 0.048 Uiso 1 1 calc R . . O10 O 0.0799(3) 0.5155(6) -0.0935(6) 0.166 Uani 1 1 d . . . C10 C 0.20158(16) 0.6557(3) 0.0972(4) 0.037 Uani 1 1 d . . . C11 C 0.18291(14) 0.6695(3) 0.1241(3) 0.029 Uani 1 1 d . . . H11 H 0.1861 0.7037 0.1455 0.034 Uiso 1 1 calc R . . C12 C 0.22707(16) 0.6928(3) 0.0988(4) 0.034 Uani 1 1 d . . . C13 C 0.24142(17) 0.8308(3) 0.0374(4) 0.041 Uani 1 1 d . . . H13 H 0.2576 0.8161 0.0286 0.050 Uiso 1 1 calc R . . C14 C 0.22035(18) 0.8588(4) -0.0027(4) 0.045 Uani 1 1 d . . . H14 H 0.2222 0.8639 -0.0384 0.055 Uiso 1 1 calc R . . C15 C 0.19667(16) 0.8791(4) 0.0104(4) 0.041 Uani 1 1 d . . . H15 H 0.1824 0.8997 -0.0161 0.050 Uiso 1 1 calc R . . C16 C 0.19376(15) 0.8694(3) 0.0614(3) 0.028 Uani 1 1 d . . . C17 C 0.21568(15) 0.8421(3) 0.0999(3) 0.028 Uani 1 1 d . . . H17 H 0.2140 0.8358 0.1356 0.034 Uiso 1 1 calc R . . C18 C 0.16712(15) 0.8861(3) 0.0749(4) 0.034 Uani 1 1 d . . . C19 C 0.15576(15) 1.0176(3) 0.1405(4) 0.036 Uani 1 1 d . . . C20 C 0.14654(17) 1.0247(3) 0.1872(4) 0.040 Uani 1 1 d . . . H20 H 0.1282 1.0397 0.1839 0.048 Uiso 1 1 calc R . . C21 C 0.16442(18) 1.0099(3) 0.2379(4) 0.042 Uani 1 1 d . . . H21 H 0.1583 1.0152 0.2696 0.051 Uiso 1 1 calc R . . C22 C 0.19159(17) 0.9872(3) 0.2432(4) 0.045 Uani 1 1 d . . . H22 H 0.2038 0.9770 0.2781 0.054 Uiso 1 1 calc R . . C23 C 0.20009(17) 0.9799(3) 0.1974(4) 0.042 Uani 1 1 d . . . H23 H 0.2182 0.9637 0.2004 0.051 Uiso 1 1 calc R . . C24 C 0.18264(16) 0.9959(3) 0.1462(4) 0.038 Uani 1 1 d . . . H24 H 0.1892 0.9919 0.1149 0.046 Uiso 1 1 calc R . . C25 C 0.15084(16) 1.0591(3) 0.0310(4) 0.036 Uani 1 1 d . . . C26 C 0.17148(16) 1.1028(3) 0.0512(4) 0.041 Uani 1 1 d . . . H26 H 0.1754 1.1163 0.0877 0.049 Uiso 1 1 calc R . . C27 C 0.18582(18) 1.1252(4) 0.0166(4) 0.049 Uani 1 1 d . . . H27 H 0.2003 1.1530 0.0304 0.059 Uiso 1 1 calc R . . C28 C 0.1797(2) 1.1082(4) -0.0380(5) 0.055 Uani 1 1 d . . . H28 H 0.1892 1.1255 -0.0613 0.065 Uiso 1 1 calc R . . C29 C 0.15951(18) 1.0661(3) -0.0576(4) 0.045 Uani 1 1 d . . . H29 H 0.1552 1.0540 -0.0947 0.054 Uiso 1 1 calc R . . C30 C 0.14559(17) 1.0414(3) -0.0234(4) 0.040 Uani 1 1 d . . . H30 H 0.1321 1.0117 -0.0371 0.049 Uiso 1 1 calc R . . C31 C 0.05661(16) 0.9555(3) 0.0887(4) 0.033 Uani 1 1 d . . . C32 C 0.07768(17) 0.9411(3) 0.1358(4) 0.043 Uani 1 1 d . . . H32 H 0.0966 0.9366 0.1345 0.052 Uiso 1 1 calc R . . C33 C 0.07160(19) 0.9332(4) 0.1848(4) 0.049 Uani 1 1 d . . . H33 H 0.0864 0.9243 0.2170 0.059 Uiso 1 1 calc R . . C34 C 0.0435(2) 0.9383(4) 0.1868(4) 0.049 Uani 1 1 d . . . H34 H 0.0389 0.9329 0.2202 0.059 Uiso 1 1 calc R . . C35 C 0.02240(19) 0.9514(4) 0.1387(4) 0.044 Uani 1 1 d . . . H35 H 0.0033 0.9544 0.1395 0.053 Uiso 1 1 calc R . . C36 C 0.02840(16) 0.9601(3) 0.0907(4) 0.037 Uani 1 1 d . . . H36 H 0.0136 0.9692 0.0586 0.044 Uiso 1 1 calc R . . C37 C 0.04122(15) 0.9163(3) -0.0221(4) 0.036 Uani 1 1 d . . . C38 C 0.03453(16) 0.8627(3) -0.0041(4) 0.036 Uani 1 1 d . . . H38 H 0.0419 0.8520 0.0332 0.044 Uiso 1 1 calc R . . C39 C 0.01705(16) 0.8252(3) -0.0413(4) 0.039 Uani 1 1 d . . . H39 H 0.0124 0.7888 -0.0291 0.047 Uiso 1 1 calc R . . C40 C 0.00645(18) 0.8398(4) -0.0954(4) 0.051 Uani 1 1 d . . . H40 H -0.0049 0.8133 -0.1209 0.061 Uiso 1 1 calc R . . C41 C 0.01252(19) 0.8933(4) -0.1119(4) 0.054 Uani 1 1 d . . . H41 H 0.0045 0.9045 -0.1488 0.064 Uiso 1 1 calc R . . C42 C 0.02999(16) 0.9310(3) -0.0761(4) 0.038 Uani 1 1 d . . . H42 H 0.0343 0.9674 -0.0888 0.046 Uiso 1 1 calc R . . C43 C 0.11006(15) 1.0924(3) 0.0835(4) 0.032 Uani 1 1 d . . . C44 C 0.08921(16) 1.0946(3) 0.1114(4) 0.038 Uani 1 1 d . . . H44 H 0.0843 1.0640 0.1317 0.046 Uiso 1 1 calc R . . C45 C 0.07686(17) 1.1502(3) 0.1040(4) 0.044 Uani 1 1 d . . . H45 H 0.0621 1.1630 0.1183 0.052 Uiso 1 1 calc R . . C46 C 0.08968(16) 1.1832(3) 0.0725(4) 0.040 Uani 1 1 d . . . H46 H 0.0855 1.2224 0.0623 0.048 Uiso 1 1 calc R . . C47 C 0.11035(16) 1.1478(3) 0.0579(4) 0.040 Uani 1 1 d . . . H47 H 0.1220 1.1588 0.0357 0.048 Uiso 1 1 calc R . . C48 C 0.05424(15) 1.0346(3) -0.0029(4) 0.040 Uani 1 1 d . . . C49 C 0.03275(15) 1.0737(3) 0.0078(4) 0.037 Uani 1 1 d . . . H49 H 0.0212 1.0666 0.0310 0.044 Uiso 1 1 calc R . . C50 C 0.03300(17) 1.1235(3) -0.0234(4) 0.043 Uani 1 1 d . . . H50 H 0.0212 1.1563 -0.0247 0.051 Uiso 1 1 calc R . . C51 C 0.05307(17) 1.1182(3) -0.0522(4) 0.045 Uani 1 1 d . . . H51 H 0.0569 1.1463 -0.0762 0.054 Uiso 1 1 calc R . . C52 C 0.06689(17) 1.0636(3) -0.0395(4) 0.038 Uani 1 1 d . . . H52 H 0.0817 1.0492 -0.0528 0.045 Uiso 1 1 calc R . . C53 C 0.11271(16) 0.7719(3) 0.2338(4) 0.033 Uani 1 1 d . . . C54 C 0.12864(15) 0.8054(3) 0.2080(4) 0.035 Uani 1 1 d . . . H54 H 0.1319 0.7923 0.1751 0.042 Uiso 1 1 calc R . . C55 C 0.13984(17) 0.8584(3) 0.2310(4) 0.039 Uani 1 1 d . . . H55 H 0.1503 0.8820 0.2133 0.047 Uiso 1 1 calc R . . C56 C 0.13564(18) 0.8759(3) 0.2792(4) 0.045 Uani 1 1 d . . . H56 H 0.1442 0.9107 0.2958 0.054 Uiso 1 1 calc R . . C57 C 0.11919(19) 0.8438(3) 0.3043(4) 0.046 Uani 1 1 d . . . H57 H 0.1156 0.8578 0.3367 0.055 Uiso 1 1 calc R . . C58 C 0.10795(18) 0.7912(3) 0.2819(4) 0.041 Uani 1 1 d . . . H58 H 0.0971 0.7685 0.2995 0.050 Uiso 1 1 calc R . . C59 C 0.06615(17) 0.7185(3) 0.1518(4) 0.036 Uani 1 1 d . . . C60 C 0.05205(18) 0.7704(3) 0.1511(4) 0.040 Uani 1 1 d . . . H60 H 0.0604 0.7999 0.1765 0.048 Uiso 1 1 calc R . . C61 C 0.02601(18) 0.7794(4) 0.1137(4) 0.045 Uani 1 1 d . . . H61 H 0.0165 0.8151 0.1133 0.054 Uiso 1 1 calc R . . C62 C 0.01379(18) 0.7370(4) 0.0771(4) 0.050 Uani 1 1 d . . . H62 H -0.0045 0.7429 0.0525 0.060 Uiso 1 1 calc R . . C63 C 0.02772(18) 0.6862(4) 0.0757(4) 0.051 Uani 1 1 d . . . H63 H 0.0194 0.6578 0.0491 0.061 Uiso 1 1 calc R . . C64 C 0.05394(17) 0.6759(4) 0.1128(4) 0.046 Uani 1 1 d . . . H64 H 0.0636 0.6405 0.1120 0.055 Uiso 1 1 calc R . . C65 C 0.16853(19) 0.6365(3) 0.2973(4) 0.046 Uani 1 1 d . . . C66 C 0.1794(2) 0.6066(4) 0.3462(4) 0.057 Uani 1 1 d . . . H66 H 0.1789 0.5656 0.3463 0.069 Uiso 1 1 calc R . . C67 C 0.1910(2) 0.6357(4) 0.3940(5) 0.066 Uani 1 1 d . . . H67 H 0.1978 0.6150 0.4273 0.079 Uiso 1 1 calc R . . C68 C 0.1927(2) 0.6954(4) 0.3937(5) 0.064 Uani 1 1 d . . . H68 H 0.2010 0.7154 0.4269 0.077 Uiso 1 1 calc R . . C69 C 0.1827(2) 0.7264(4) 0.3459(4) 0.058 Uani 1 1 d . . . H69 H 0.1837 0.7673 0.3463 0.070 Uiso 1 1 calc R . . C70 C 0.17108(18) 0.6975(4) 0.2975(4) 0.046 Uani 1 1 d . . . H70 H 0.1648 0.7185 0.2643 0.055 Uiso 1 1 calc R . . C71 C 0.17881(17) 0.5566(3) 0.2203(4) 0.036 Uani 1 1 d . . . C72 C 0.20675(17) 0.5764(3) 0.2346(4) 0.038 Uani 1 1 d . . . H72 H 0.2114 0.6125 0.2528 0.046 Uiso 1 1 calc R . . C73 C 0.22750(18) 0.5441(4) 0.2225(4) 0.043 Uani 1 1 d . . . H73 H 0.2465 0.5575 0.2333 0.052 Uiso 1 1 calc R . . C74 C 0.22104(19) 0.4922(3) 0.1947(4) 0.044 Uani 1 1 d . . . H74 H 0.2354 0.4703 0.1860 0.053 Uiso 1 1 calc R . . C75 C 0.19322(18) 0.4727(3) 0.1797(4) 0.045 Uani 1 1 d . . . H75 H 0.1885 0.4373 0.1603 0.054 Uiso 1 1 calc R . . C76 C 0.17228(17) 0.5042(3) 0.1929(4) 0.041 Uani 1 1 d . . . H76 H 0.1534 0.4900 0.1832 0.050 Uiso 1 1 calc R . . C77 C 0.08640(18) 0.6653(3) 0.2536(4) 0.042 Uani 1 1 d . . . C78 C 0.0593(2) 0.6382(4) 0.2427(5) 0.053 Uani 1 1 d . . . H78 H 0.0448 0.6392 0.2088 0.064 Uiso 1 1 calc R . . C79 C 0.0574(2) 0.6096(4) 0.2910(5) 0.060 Uani 1 1 d . . . H79 H 0.0417 0.5883 0.2950 0.072 Uiso 1 1 calc R . . C80 C 0.0825(2) 0.6183(4) 0.3301(5) 0.063 Uani 1 1 d . . . H80 H 0.0869 0.6038 0.3664 0.075 Uiso 1 1 calc R . . C81 C 0.1013(2) 0.6526(4) 0.3090(4) 0.051 Uani 1 1 d . . . H81 H 0.1200 0.6645 0.3282 0.061 Uiso 1 1 calc R . . C82 C 0.12483(19) 0.5513(3) 0.2443(4) 0.042 Uani 1 1 d . . . C83 C 0.1235(2) 0.5215(4) 0.2917(5) 0.057 Uani 1 1 d . . . H83 H 0.1375 0.5215 0.3262 0.069 Uiso 1 1 calc R . . C84 C 0.0968(3) 0.4912(4) 0.2781(6) 0.077 Uani 1 1 d . . . H84 H 0.0902 0.4679 0.3025 0.092 Uiso 1 1 calc R . . C85 C 0.0821(2) 0.5014(4) 0.2233(6) 0.065 Uani 1 1 d . . . H85 H 0.0641 0.4861 0.2040 0.078 Uiso 1 1 calc R . . C86 C 0.09907(19) 0.5389(4) 0.2017(5) 0.050 Uani 1 1 d . . . H86 H 0.0943 0.5532 0.1653 0.060 Uiso 1 1 calc R . . C87 C 0.28481(16) 0.6933(3) 0.2556(4) 0.033 Uani 1 1 d . . . C88 C 0.26767(18) 0.7333(3) 0.2714(4) 0.040 Uani 1 1 d . . . H88 H 0.2640 0.7692 0.2526 0.048 Uiso 1 1 calc R . . C89 C 0.25585(19) 0.7231(3) 0.3129(4) 0.045 Uani 1 1 d . . . H89 H 0.2438 0.7510 0.3220 0.054 Uiso 1 1 calc R . . C90 C 0.26167(18) 0.6713(3) 0.3413(4) 0.042 Uani 1 1 d . . . H90 H 0.2542 0.6641 0.3710 0.050 Uiso 1 1 calc R . . C91 C 0.27848(16) 0.6299(3) 0.3264(4) 0.037 Uani 1 1 d . . . H91 H 0.2819 0.5939 0.3450 0.045 Uiso 1 1 calc R . . C92 C 0.29025(16) 0.6411(3) 0.2844(4) 0.038 Uani 1 1 d . . . H92 H 0.3021 0.6131 0.2751 0.046 Uiso 1 1 calc R . . C93 C 0.29734(17) 0.6396(3) 0.1640(4) 0.038 Uani 1 1 d . . . C94 C 0.27313(17) 0.6057(3) 0.1525(4) 0.038 Uani 1 1 d . . . H94 H 0.2573 0.6192 0.1631 0.046 Uiso 1 1 calc R . . C95 C 0.27115(17) 0.5539(3) 0.1265(4) 0.039 Uani 1 1 d . . . H95 H 0.2542 0.5319 0.1192 0.046 Uiso 1 1 calc R . . C96 C 0.29385(19) 0.5338(3) 0.1109(4) 0.047 Uani 1 1 d . . . H96 H 0.2926 0.4977 0.0927 0.056 Uiso 1 1 calc R . . C97 C 0.31859(18) 0.5657(3) 0.1215(4) 0.040 Uani 1 1 d . . . H97 H 0.3343 0.5517 0.1109 0.049 Uiso 1 1 calc R . . C98 C 0.32001(17) 0.6189(3) 0.1481(3) 0.036 Uani 1 1 d . . . H98 H 0.3369 0.6412 0.1553 0.043 Uiso 1 1 calc R . . C99 C 0.28667(16) 0.9158(3) 0.1245(4) 0.037 Uani 1 1 d . . . C100 C 0.27487(16) 0.9456(3) 0.1590(4) 0.037 Uani 1 1 d . . . H100 H 0.2764 0.9317 0.1947 0.044 Uiso 1 1 calc R . . C101 C 0.26042(18) 0.9976(4) 0.1395(4) 0.047 Uani 1 1 d . . . H101 H 0.2522 1.0191 0.1627 0.057 Uiso 1 1 calc R . . C102 C 0.25808(19) 1.0174(3) 0.0882(4) 0.052 Uani 1 1 d . . . H102 H 0.2482 1.0525 0.0762 0.062 Uiso 1 1 calc R . . C103 C 0.2697(2) 0.9876(4) 0.0539(5) 0.071 Uani 1 1 d . . . H103 H 0.2681 1.0013 0.0181 0.085 Uiso 1 1 calc R . . C104 C 0.2843(2) 0.9359(4) 0.0730(5) 0.059 Uani 1 1 d . . . H104 H 0.2927 0.9147 0.0498 0.071 Uiso 1 1 calc R . . C105 C 0.32301(16) 0.8294(3) 0.1005(4) 0.040 Uani 1 1 d . . . C106 C 0.31660(18) 0.7780(4) 0.0683(4) 0.046 Uani 1 1 d . . . H106 H 0.3027 0.7520 0.0736 0.055 Uiso 1 1 calc R . . C107 C 0.3303(2) 0.7655(4) 0.0294(5) 0.056 Uani 1 1 d . . . H107 H 0.3261 0.7311 0.0083 0.068 Uiso 1 1 calc R . . C108 C 0.3501(2) 0.8040(6) 0.0217(5) 0.073 Uani 1 1 d . . . H108 H 0.3592 0.7962 -0.0056 0.088 Uiso 1 1 calc R . . C109 C 0.3570(2) 0.8531(5) 0.0525(5) 0.070 Uani 1 1 d . . . H109 H 0.3715 0.8778 0.0475 0.084 Uiso 1 1 calc R . . C110 C 0.34314(19) 0.8672(4) 0.0910(5) 0.054 Uani 1 1 d . . . H110 H 0.3473 0.9024 0.1107 0.065 Uiso 1 1 calc R . . C111 C 0.33646(16) 0.7192(3) 0.2303(4) 0.037 Uani 1 1 d . . . C112 C 0.35084(18) 0.7173(3) 0.2878(4) 0.046 Uani 1 1 d . . . H112 H 0.3424 0.7076 0.3156 0.056 Uiso 1 1 calc R . . C113 C 0.37944(19) 0.7320(3) 0.2961(4) 0.052 Uani 1 1 d . . . H113 H 0.3935 0.7349 0.3304 0.063 Uiso 1 1 calc R . . C114 C 0.38346(17) 0.7420(3) 0.2437(4) 0.049 Uani 1 1 d . . . H114 H 0.4008 0.7519 0.2369 0.059 Uiso 1 1 calc R . . C115 C 0.35685(17) 0.7345(3) 0.2033(4) 0.039 Uani 1 1 d . . . H115 H 0.3534 0.7391 0.1650 0.047 Uiso 1 1 calc R . . C116 C 0.32737(16) 0.8588(3) 0.2125(4) 0.037 Uani 1 1 d . . . C117 C 0.32105(19) 0.8495(3) 0.2637(4) 0.046 Uani 1 1 d . . . H117 H 0.3033 0.8381 0.2678 0.055 Uiso 1 1 calc R . . C118 C 0.34624(19) 0.8603(3) 0.3068(4) 0.048 Uani 1 1 d . . . H118 H 0.3482 0.8566 0.3447 0.057 Uiso 1 1 calc R . . C119 C 0.36759(19) 0.8771(3) 0.2843(4) 0.055 Uani 1 1 d . . . H119 H 0.3864 0.8871 0.3042 0.066 Uiso 1 1 calc R . . C120 C 0.35635(18) 0.8765(3) 0.2260(5) 0.052 Uani 1 1 d . . . H120 H 0.3664 0.8863 0.2007 0.062 Uiso 1 1 calc R . . C121 C 0.4225(5) 0.8537(17) 0.1623(10) 0.251 Uani 1 1 d . . . C123 C 0.4858(6) 0.7509(16) 0.2215(17) 0.300 Uani 1 1 d . . . C124 C 0.4854(6) 0.6891(15) 0.2417(17) 0.283 Uani 1 1 d . . . C125 C 0.3768(4) 0.7363(7) 0.5629(8) 0.119 Uani 1 1 d . . . C126 C 0.4076(5) 0.7564(7) 0.5722(7) 0.137 Uani 1 1 d . . . C127 C 0.4543(4) 0.7422(12) 0.6446(13) 0.203 Uani 1 1 d . . . C128 C 0.4667(5) 0.701(2) 0.6924(12) 0.335 Uani 1 1 d . . . O129 O 0.24021(12) 0.8647(2) 0.2530(3) 0.053 Uani 1 1 d . . . C129 C 0.21236(19) 0.8413(4) 0.2484(5) 0.056 Uani 1 1 d . . . O130 O 0.3429(2) 0.8292(5) 0.4405(5) 0.120 Uani 1 1 d . . . C130 C 0.3315(3) 0.7717(6) 0.4163(7) 0.105 Uani 1 1 d . . . O131 O 0.0693(3) 0.5883(6) 0.4484(7) 0.169 Uani 1 1 d . . . C131 C 0.0412(5) 0.6148(15) 0.4468(14) 0.242 Uani 1 1 d . . . O132 O 0.0215(4) 0.9769(9) 0.2957(9) 0.106 Uani 0.50 1 d P . . C132 C 0.0000 1.0189(13) 0.2500 0.142 Uani 1 2 d S . . O133 O 0.1381(3) 0.4996(4) -0.0734(5) 0.147 Uani 1 1 d . . . C133 C 0.1472(6) 0.4517(9) -0.0429(10) 0.189 Uani 1 1 d . . . O134 O 0.0656(2) 0.6094(5) -0.0522(5) 0.134 Uani 1 1 d . . . C134 C 0.0356(4) 0.6181(11) -0.0558(12) 0.196 Uani 1 1 d . . . O135 O 0.1057(3) 0.4924(8) 0.0785(6) 0.193 Uani 1 1 d . . . C135 C 0.0759(6) 0.5165(16) 0.0560(10) 0.216 Uani 1 1 d . . . O230 O -0.0019(4) 0.4970(15) 0.2766(12) 0.191 Uani 0.50 1 d P . . C231 C 0.0019(6) 0.503(2) 0.330(2) 0.193 Uani 0.50 1 d P . . C122 C 0.4450(8) 0.8325(12) 0.1840(13) 0.272 Uani 1 1 d . . . 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 0.033 0.014 0.045 0.001 0.012 0.002 Fe1 0.038 0.015 0.053 -0.001 0.010 0.002 P1 0.033 0.016 0.046 0.000 0.011 0.001 O1 0.045 0.019 0.042 0.003 0.013 0.001 N1 0.039 0.019 0.039 0.003 0.016 0.003 C1 0.041 0.016 0.051 0.002 0.014 0.006 S1A 0.071 0.106 0.189 0.039 0.023 0.010 F1A 0.156 0.270 0.520 0.052 0.177 -0.015 O1A 0.169 0.109 0.112 0.008 -0.038 0.060 C1A 0.165 0.075 0.099 0.035 0.015 -0.014 S1B 0.077 0.029 0.050 0.007 0.014 0.001 F1B 0.124 0.129 0.101 -0.049 0.051 -0.080 O1B 0.146 0.103 0.073 -0.013 -0.022 0.067 C1B 0.079 0.061 0.034 0.013 0.013 -0.010 S1C 0.070 0.055 0.056 0.001 0.030 -0.028 F1C 0.110 0.096 0.091 0.031 0.057 0.012 O1C 0.115 0.102 0.062 -0.014 0.079 -0.005 C1C 0.068 0.064 0.068 0.008 0.018 -0.004 S1D 0.096 0.037 0.062 0.002 0.016 0.025 F1D 0.216 0.053 0.066 -0.009 0.061 -0.045 O1D 0.044 0.025 0.104 0.006 0.038 -0.004 C1D 0.039 0.039 0.073 0.008 0.025 0.029 S1E 0.056 0.021 0.059 0.004 0.019 0.005 F1E 0.093 0.026 0.103 0.008 0.045 0.003 O1E 0.053 0.075 0.061 -0.026 0.024 -0.017 C1E 0.187 0.036 0.036 -0.010 0.038 -0.036 Pd2 0.039 0.013 0.044 0.001 0.017 0.001 Fe2 0.073 0.018 0.078 0.005 0.046 0.002 P2 0.034 0.015 0.047 0.000 0.011 0.001 O2 0.053 0.013 0.059 -0.001 0.024 -0.001 N2 0.045 0.013 0.046 0.003 0.018 0.001 C2 0.065 0.023 0.049 -0.005 0.015 0.007 F2A 0.326 0.169 0.291 0.149 0.115 0.087 O2A 0.230 0.089 0.321 -0.040 0.090 -0.001 F2B 0.226 0.066 0.038 -0.003 0.021 0.016 O2B 0.096 0.048 0.147 -0.008 0.094 -0.025 F2C 0.053 0.069 0.109 0.000 0.033 -0.006 O2C 0.090 0.081 0.064 0.004 0.029 -0.011 F2D 0.095 0.081 0.074 0.027 0.023 0.021 O2D 0.138 0.039 0.088 -0.033 0.054 0.004 F2E 0.109 0.083 0.082 -0.024 0.033 0.005 O2E 0.081 0.033 0.154 0.016 0.053 0.031 Pd3 0.036 0.015 0.044 0.003 0.013 0.004 Fe3 0.046 0.016 0.058 0.001 0.004 0.001 P3 0.043 0.016 0.051 0.001 0.020 0.001 O3 0.039 0.014 0.050 -0.001 0.012 0.002 N3 0.042 0.020 0.035 0.007 0.016 0.001 C3 0.049 0.022 0.052 -0.003 0.017 -0.001 F3A 0.118 0.086 0.272 -0.015 0.041 -0.025 O3A 0.058 0.111 0.232 -0.033 0.007 0.009 F3B 0.124 0.066 0.191 -0.017 0.067 0.021 O3B 0.109 0.046 0.043 0.007 0.022 -0.027 F3C 0.071 0.080 0.089 -0.005 0.014 0.020 O3C 0.084 0.170 0.044 -0.004 0.019 -0.046 F3D 0.066 0.066 0.044 0.013 0.027 0.018 O3D 0.090 0.142 0.054 0.012 0.007 0.042 F3E 0.058 0.059 0.098 -0.012 0.020 -0.026 O3E 0.061 0.045 0.032 -0.001 0.019 -0.011 P4 0.051 0.015 0.049 0.002 0.018 0.003 O4 0.048 0.029 0.056 0.002 0.027 0.001 C4 0.030 0.017 0.043 0.006 0.010 0.006 P5 0.041 0.012 0.045 0.001 0.009 0.004 O5 0.034 0.017 0.055 0.000 0.016 0.001 C5 0.035 0.023 0.042 -0.001 0.017 0.004 P6 0.041 0.014 0.051 0.003 0.013 0.003 O6 0.043 0.030 0.044 0.008 0.013 -0.001 C6 0.030 0.013 0.058 0.004 0.017 0.004 O7 0.220 0.241 0.255 0.003 0.071 0.011 C7 0.049 0.021 0.040 0.001 0.024 -0.006 O8 0.139 0.126 0.140 -0.047 0.085 -0.037 C8 0.057 0.020 0.054 -0.007 0.024 -0.001 O9 0.161 0.204 0.174 -0.024 0.033 -0.014 C9 0.050 0.031 0.044 -0.006 0.023 0.002 O10 0.219 0.117 0.188 -0.012 0.100 -0.011 C10 0.042 0.009 0.062 0.003 0.019 0.004 C11 0.032 0.017 0.041 0.005 0.016 0.001 C12 0.041 0.024 0.043 0.009 0.022 0.011 C13 0.046 0.027 0.057 0.009 0.024 0.011 C14 0.052 0.056 0.030 0.004 0.014 0.015 C15 0.034 0.039 0.054 0.013 0.018 0.008 C16 0.036 0.018 0.035 0.003 0.016 0.006 C17 0.038 0.017 0.033 -0.003 0.015 -0.001 C18 0.035 0.014 0.048 -0.005 0.006 -0.005 C19 0.032 0.022 0.054 -0.002 0.011 -0.004 C20 0.046 0.020 0.053 0.004 0.012 -0.009 C21 0.060 0.022 0.044 -0.006 0.014 -0.008 C22 0.050 0.015 0.059 0.011 -0.002 -0.011 C23 0.044 0.019 0.064 0.005 0.015 0.003 C24 0.046 0.018 0.051 -0.003 0.015 -0.002 C25 0.042 0.014 0.055 0.004 0.018 0.001 C26 0.043 0.024 0.054 0.001 0.013 0.002 C27 0.047 0.031 0.075 0.006 0.028 -0.005 C28 0.068 0.031 0.071 0.007 0.032 -0.001 C29 0.052 0.023 0.066 0.008 0.027 0.010 C30 0.043 0.028 0.052 0.004 0.017 0.005 C31 0.043 0.017 0.039 -0.006 0.013 -0.002 C32 0.041 0.020 0.067 -0.007 0.011 0.006 C33 0.055 0.034 0.059 -0.002 0.016 0.011 C34 0.066 0.038 0.051 0.000 0.029 0.005 C35 0.051 0.034 0.051 0.004 0.020 0.005 C36 0.037 0.025 0.049 0.000 0.013 0.000 C37 0.030 0.016 0.056 -0.005 0.006 0.000 C38 0.041 0.018 0.051 0.008 0.014 0.004 C39 0.045 0.018 0.054 -0.013 0.016 -0.007 C40 0.050 0.032 0.063 -0.024 0.005 -0.007 C41 0.059 0.041 0.052 0.005 0.001 0.006 C42 0.037 0.029 0.042 -0.004 0.001 0.000 C43 0.034 0.019 0.042 -0.001 0.008 0.001 C44 0.041 0.019 0.055 -0.003 0.015 0.002 C45 0.043 0.018 0.070 -0.011 0.017 0.003 C46 0.043 0.019 0.055 -0.008 0.009 0.001 C47 0.037 0.019 0.057 0.005 0.004 0.001 C48 0.028 0.027 0.057 -0.002 -0.002 0.001 C49 0.031 0.021 0.057 0.002 0.010 0.003 C50 0.039 0.024 0.063 -0.002 0.011 0.003 C51 0.053 0.020 0.053 0.008 0.002 -0.006 C52 0.040 0.025 0.048 0.001 0.013 -0.002 C53 0.044 0.012 0.043 -0.003 0.014 0.002 C54 0.038 0.020 0.047 -0.004 0.012 0.005 C55 0.045 0.013 0.060 0.000 0.014 0.002 C56 0.060 0.022 0.054 -0.017 0.019 -0.002 C57 0.067 0.022 0.053 -0.004 0.025 0.000 C58 0.055 0.021 0.050 0.003 0.018 0.008 C59 0.049 0.020 0.046 0.004 0.027 -0.001 C60 0.054 0.022 0.052 -0.006 0.027 0.001 C61 0.051 0.032 0.057 0.003 0.022 0.006 C62 0.038 0.046 0.066 -0.002 0.014 0.002 C63 0.048 0.040 0.065 -0.005 0.018 -0.008 C64 0.046 0.028 0.071 -0.005 0.029 -0.003 C65 0.059 0.020 0.056 -0.002 0.015 0.002 C66 0.083 0.027 0.056 0.003 0.011 0.011 C67 0.096 0.040 0.054 0.011 0.008 0.007 C68 0.085 0.044 0.051 -0.019 0.001 0.007 C69 0.067 0.025 0.067 -0.015 -0.006 0.007 C70 0.057 0.026 0.051 0.001 0.010 0.010 C71 0.046 0.020 0.038 0.007 0.008 0.007 C72 0.048 0.023 0.043 0.001 0.013 -0.004 C73 0.046 0.028 0.060 0.006 0.022 0.008 C74 0.060 0.020 0.061 0.012 0.030 0.011 C75 0.054 0.020 0.063 0.005 0.019 0.006 C76 0.042 0.019 0.064 0.003 0.016 0.003 C77 0.055 0.017 0.064 -0.001 0.031 0.003 C78 0.057 0.026 0.087 -0.011 0.038 -0.002 C79 0.084 0.026 0.086 0.018 0.049 0.010 C80 0.108 0.030 0.070 0.006 0.059 0.008 C81 0.078 0.020 0.060 0.001 0.028 0.010 C82 0.067 0.016 0.055 0.007 0.038 0.007 C83 0.082 0.034 0.072 0.013 0.048 0.023 C84 0.104 0.015 0.137 -0.001 0.076 -0.003 C85 0.076 0.028 0.110 0.000 0.057 -0.009 C86 0.064 0.022 0.073 -0.015 0.033 -0.009 C87 0.043 0.014 0.041 0.002 0.011 0.002 C88 0.062 0.011 0.049 0.004 0.017 0.004 C89 0.060 0.020 0.054 -0.004 0.013 0.003 C90 0.055 0.028 0.044 0.003 0.019 0.002 C91 0.045 0.019 0.046 -0.004 0.008 0.001 C92 0.039 0.021 0.048 -0.001 0.004 0.007 C93 0.050 0.012 0.050 0.003 0.009 0.007 C94 0.045 0.029 0.042 0.001 0.015 -0.002 C95 0.047 0.017 0.050 0.002 0.010 0.002 C96 0.064 0.017 0.052 -0.003 0.006 0.004 C97 0.056 0.030 0.040 0.004 0.021 0.020 C98 0.053 0.012 0.039 0.000 0.007 0.000 C99 0.045 0.017 0.046 0.005 0.008 0.002 C100 0.047 0.019 0.046 0.000 0.015 0.003 C101 0.057 0.028 0.056 0.000 0.016 0.012 C102 0.067 0.015 0.066 0.003 0.008 0.012 C103 0.113 0.028 0.066 0.013 0.018 0.028 C104 0.093 0.033 0.055 0.009 0.029 0.019 C105 0.041 0.024 0.054 0.006 0.015 0.000 C106 0.050 0.028 0.061 0.011 0.019 0.012 C107 0.083 0.040 0.060 0.014 0.042 0.023 C108 0.064 0.094 0.074 0.025 0.040 0.032 C109 0.059 0.081 0.072 0.027 0.021 -0.003 C110 0.056 0.039 0.069 0.009 0.021 -0.007 C111 0.040 0.013 0.053 0.002 0.007 0.008 C112 0.050 0.018 0.063 0.004 0.005 -0.002 C113 0.054 0.021 0.068 0.002 -0.005 0.003 C114 0.039 0.020 0.084 0.003 0.011 0.000 C115 0.046 0.020 0.052 -0.001 0.015 0.002 C116 0.044 0.011 0.056 0.003 0.012 0.000 C117 0.061 0.012 0.060 0.001 0.009 0.010 C118 0.065 0.017 0.055 -0.001 0.006 -0.002 C119 0.054 0.020 0.073 -0.007 -0.011 0.001 C120 0.054 0.014 0.082 0.004 0.012 0.002 C121 0.139 0.487 0.122 -0.129 0.033 0.086 C123 0.201 0.265 0.379 0.090 -0.004 0.128 C124 0.303 0.235 0.290 0.112 0.054 0.121 C125 0.112 0.104 0.139 -0.027 0.032 -0.004 C126 0.274 0.067 0.085 0.008 0.077 0.022 C127 0.113 0.227 0.309 -0.170 0.125 -0.078 C128 0.111 0.713 0.143 -0.130 -0.026 0.137 O129 0.058 0.026 0.079 0.005 0.026 0.005 C129 0.049 0.033 0.080 0.017 0.011 0.001 O130 0.123 0.103 0.141 -0.009 0.049 -0.014 C130 0.130 0.050 0.143 -0.009 0.051 0.013 O131 0.176 0.125 0.225 0.045 0.087 0.014 C131 0.114 0.326 0.286 0.015 0.060 0.094 O132 0.111 0.119 0.107 0.014 0.060 -0.010 C132 0.175 0.130 0.139 0.000 0.076 0.000 O133 0.257 0.065 0.107 -0.008 0.034 -0.039 C133 0.369 0.095 0.162 -0.040 0.168 -0.069 O134 0.132 0.106 0.151 -0.011 0.024 -0.007 C134 0.106 0.185 0.284 -0.103 0.035 -0.018 O135 0.133 0.289 0.164 -0.038 0.051 -0.112 C135 0.176 0.319 0.150 0.032 0.042 0.045 O230 0.062 0.300 0.230 0.156 0.072 0.041 C231 0.064 0.228 0.264 0.206 0.009 -0.025 C122 0.371 0.138 0.228 0.103 -0.039 -0.102 _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 O5 2.049(5) . ? Pd1 N1 2.110(6) . ? Pd1 P2 2.257(2) . ? Pd1 P1 2.296(2) . ? Fe1 C48 2.000(8) . ? Fe1 C43 2.005(7) . ? Fe1 C44 2.010(9) . ? Fe1 C49 2.015(7) . ? Fe1 C52 2.033(9) . ? Fe1 C47 2.035(8) . ? Fe1 C50 2.047(8) . ? Fe1 C45 2.051(10) . ? Fe1 C51 2.072(9) . ? Fe1 C46 2.084(8) . ? P1 C25 1.797(9) . ? P1 C43 1.808(8) . ? P1 C19 1.825(9) . ? O1 C6 1.278(10) . ? O1 Pd2 2.058(5) . ? N1 C1 1.312(11) . ? N1 C5 1.347(10) . ? C1 C2 1.384(11) . ? C1 H1 0.9500 . ? S1A O1A 1.376(10) . ? S1A O3A 1.379(9) . ? S1A C1A 1.699(19) . ? S1A O2A 1.723(15) . ? F1A C1A 1.40(2) . ? C1A F3A 1.273(17) . ? C1A F2A 1.294(17) . ? S1B O1B 1.412(13) . ? S1B O3B 1.421(12) . ? S1B O2B 1.473(12) . ? S1B C1B 1.802(19) . ? F1B C1B 1.31(2) . ? C1B F3B 1.31(2) . ? C1B F2B 1.34(2) . ? S1C O2C 1.40(3) . ? S1C O3C 1.43(3) . ? S1C O1C 1.45(2) . ? S1C C1C 1.89(4) . ? F1C C1C 1.46(4) . ? C1C F3C 1.20(4) . ? C1C F2C 1.28(5) . ? S1D O2D 1.420(17) . ? S1D O3D 1.422(19) . ? S1D O1D 1.57(2) . ? S1D C1D 1.84(3) . ? F1D C1D 1.23(3) . ? C1D F3D 1.19(4) . ? C1D F2D 1.54(3) . ? S1E O2E 1.418(13) . ? S1E O3E 1.429(18) . ? S1E O1E 1.449(12) . ? S1E C1E 1.71(3) . ? F1E C1E 1.38(3) . ? C1E F3E 1.40(4) . ? C1E F2E 1.43(4) . ? Pd2 N2 2.094(7) . ? Pd2 P4 2.268(2) . ? Pd2 P3 2.290(2) . ? Fe2 C82 1.998(9) . ? Fe2 C81 2.014(9) . ? Fe2 C86 2.017(10) . ? Fe2 C77 2.025(8) . ? Fe2 C80 2.031(11) . ? Fe2 C83 2.034(9) . ? Fe2 C78 2.038(9) . ? Fe2 C84 2.064(9) . ? Fe2 C79 2.072(10) . ? Fe2 C85 2.080(11) . ? P2 C48 1.785(8) . ? P2 C31 1.803(9) . ? P2 C37 1.821(7) . ? O2 C6 1.247(9) . ? N2 C7 1.342(10) . ? N2 C11 1.353(9) . ? C2 C3 1.387(12) . ? C2 H2 0.9500 . ? Pd3 O3 2.078(5) . ? Pd3 N3 2.084(6) . ? Pd3 P6 2.270(2) . ? Pd3 P5 2.298(2) . ? Fe3 C111 1.998(8) . ? Fe3 C116 2.003(7) . ? Fe3 C120 2.021(9) . ? Fe3 C115 2.022(9) . ? Fe3 C117 2.027(9) . ? Fe3 C112 2.030(8) . ? Fe3 C118 2.046(10) . ? Fe3 C119 2.052(8) . ? Fe3 C113 2.072(8) . ? Fe3 C114 2.075(9) . ? P3 C77 1.791(10) . ? P3 C53 1.815(7) . ? P3 C59 1.817(9) . ? O3 C12 1.298(10) . ? N3 C13 1.342(11) . ? N3 C17 1.355(10) . ? C3 C4 1.378(12) . ? C3 H3 0.9500 . ? P4 C82 1.797(9) . ? P4 C65 1.807(9) . ? P4 C71 1.822(8) . ? O4 C12 1.216(10) . ? C4 C5 1.367(10) . ? C4 C6 1.522(10) . ? P5 C87 1.802(9) . ? P5 C111 1.807(8) . ? P5 C93 1.816(8) . ? O5 C18 1.307(9) . ? C5 H5 0.9500 . ? P6 C116 1.774(9) . ? P6 C105 1.790(10) . ? P6 C99 1.846(7) . ? O6 C18 1.213(10) . ? O7 C123 1.61(3) . ? O7 C122 1.63(3) . ? C7 C8 1.352(12) . ? C7 H7 0.9500 . ? O8 C127 1.45(2) . ? O8 C126 1.49(2) . ? C8 C9 1.390(12) . ? C8 H8 0.9500 . ? C9 C10 1.412(11) . ? C9 H9 0.9500 . ? C10 C11 1.336(11) . ? C10 C12 1.512(11) . ? C11 H11 0.9500 . ? C13 C14 1.391(11) . ? C13 H13 0.9500 . ? C14 C15 1.385(12) . ? C14 H14 0.9500 . ? C15 C16 1.372(12) . ? C15 H15 0.9500 . ? C16 C17 1.387(10) . ? C16 C18 1.501(11) . ? C17 H17 0.9500 . ? C19 C24 1.384(11) . ? C19 C20 1.404(13) . ? C20 C21 1.385(12) . ? C20 H20 0.9500 . ? C21 C22 1.409(12) . ? C21 H21 0.9500 . ? C22 C23 1.364(13) . ? C22 H22 0.9500 . ? C23 C24 1.393(12) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.401(13) . ? C25 C26 1.421(11) . ? C26 C27 1.382(13) . ? C26 H26 0.9500 . ? C27 C28 1.396(14) . ? C27 H27 0.9500 . ? C28 C29 1.379(12) . ? C28 H28 0.9500 . ? C29 C30 1.382(13) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.385(11) . ? C31 C36 1.410(11) . ? C32 C33 1.380(14) . ? C32 H32 0.9500 . ? C33 C34 1.408(13) . ? C33 H33 0.9500 . ? C34 C35 1.395(13) . ? C34 H34 0.9500 . ? C35 C36 1.356(13) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.375(12) . ? C37 C38 1.395(11) . ? C38 C39 1.389(11) . ? C38 H38 0.9500 . ? C39 C40 1.371(13) . ? C39 H39 0.9500 . ? C40 C41 1.369(13) . ? C40 H40 0.9500 . ? C41 C42 1.373(12) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.411(12) . ? C43 C47 1.442(11) . ? C44 C45 1.412(10) . ? C44 H44 0.9500 . ? C45 C46 1.388(13) . ? C45 H45 0.9500 . ? C46 C47 1.437(12) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C48 C52 1.432(13) . ? C48 C49 1.478(11) . ? C49 C50 1.404(12) . ? C49 H49 0.9500 . ? C50 C51 1.398(13) . ? C50 H50 0.9500 . ? C51 C52 1.427(11) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C58 1.392(12) . ? C53 C54 1.396(12) . ? C54 C55 1.404(10) . ? C54 H54 0.9500 . ? C55 C56 1.368(13) . ? C55 H55 0.9500 . ? C56 C57 1.386(13) . ? C56 H56 0.9500 . ? C57 C58 1.392(11) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? C59 C60 1.386(11) . ? C59 C64 1.408(12) . ? C60 C61 1.377(12) . ? C60 H60 0.9500 . ? C61 C62 1.370(13) . ? C61 H61 0.9500 . ? C62 C63 1.367(13) . ? C62 H62 0.9500 . ? C63 C64 1.385(12) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C65 C66 1.393(13) . ? C65 C70 1.418(11) . ? C66 C67 1.367(14) . ? C66 H66 0.9500 . ? C67 C68 1.386(14) . ? C67 H67 0.9500 . ? C68 C69 1.378(14) . ? C68 H68 0.9500 . ? C69 C70 1.375(13) . ? C69 H69 0.9500 . ? C70 H70 0.9500 . ? C71 C76 1.392(11) . ? C71 C72 1.397(11) . ? C72 C73 1.374(12) . ? C72 H72 0.9500 . ? C73 C74 1.383(12) . ? C73 H73 0.9500 . ? C74 C75 1.389(12) . ? C74 H74 0.9500 . ? C75 C76 1.382(12) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C77 C81 1.426(14) . ? C77 C78 1.428(12) . ? C78 C79 1.426(15) . ? C78 H78 0.9500 . ? C79 C80 1.362(15) . ? C79 H79 0.9500 . ? C80 C81 1.439(14) . ? C80 H80 0.9500 . ? C81 H81 0.9500 . ? C82 C83 1.412(13) . ? C82 C86 1.444(13) . ? C83 C84 1.443(15) . ? C83 H83 0.9500 . ? C84 C85 1.398(17) . ? C84 H84 0.9500 . ? C85 C86 1.424(13) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C87 C88 1.390(11) . ? C87 C92 1.399(11) . ? C88 C89 1.370(13) . ? C88 H88 0.9500 . ? C89 C90 1.389(12) . ? C89 H89 0.9500 . ? C90 C91 1.390(12) . ? C90 H90 0.9500 . ? C91 C92 1.384(12) . ? C91 H91 0.9500 . ? C92 H92 0.9500 . ? C93 C98 1.382(12) . ? C93 C94 1.387(11) . ? C94 C95 1.360(11) . ? C94 H94 0.9500 . ? C95 C96 1.373(13) . ? C95 H95 0.9500 . ? C96 C97 1.384(12) . ? C96 H96 0.9500 . ? C97 C98 1.398(11) . ? C97 H97 0.9500 . ? C98 H98 0.9500 . ? C99 C104 1.371(14) . ? C99 C100 1.373(12) . ? C100 C101 1.414(11) . ? C100 H100 0.9500 . ? C101 C102 1.362(14) . ? C101 H101 0.9500 . ? C102 C103 1.367(15) . ? C102 H102 0.9500 . ? C103 C104 1.407(12) . ? C103 H103 0.9500 . ? C104 H104 0.9500 . ? C105 C110 1.396(12) . ? C105 C106 1.429(12) . ? C106 C107 1.385(14) . ? C106 H106 0.9500 . ? C107 C108 1.376(15) . ? C107 H107 0.9500 . ? C108 C109 1.370(17) . ? C108 H108 0.9500 . ? C109 C110 1.389(15) . ? C109 H109 0.9500 . ? C110 H110 0.9500 . ? C111 C115 1.419(12) . ? C111 C112 1.434(13) . ? C112 C113 1.406(12) . ? C112 H112 0.9500 . ? C113 C114 1.430(14) . ? C113 H113 0.9500 . ? C114 C115 1.426(12) . ? C114 H114 0.9500 . ? C115 H115 0.9500 . ? C116 C120 1.430(11) . ? C116 C117 1.446(13) . ? C117 C118 1.424(12) . ? C117 H117 0.9500 . ? C118 C119 1.392(14) . ? C118 H118 0.9500 . ? C119 C120 1.431(14) . ? C119 H119 0.9500 . ? C120 H120 0.9500 . ? C121 C122 1.19(4) . ? C123 C124 1.52(4) . ? C123 C123 1.70(6) 2_655 ? C124 C124 1.38(6) 2_655 ? C125 C126 1.54(3) . ? C127 C128 1.53(5) . ? O129 C129 1.449(11) . ? O130 C130 1.507(16) . ? O131 C131 1.51(2) . ? O132 C132 1.65(3) . ? C132 O132 1.65(3) 2 ? O133 C133 1.35(3) . ? O134 C134 1.47(2) . ? O135 C135 1.52(3) . ? O230 C231 1.33(6) . ? O230 O230 1.42(6) 2 ? 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 O5 Pd1 N1 87.8(2) . . ? O5 Pd1 P2 175.77(18) . . ? N1 Pd1 P2 89.57(17) . . ? O5 Pd1 P1 83.91(15) . . ? N1 Pd1 P1 171.68(17) . . ? P2 Pd1 P1 98.73(7) . . ? C48 Fe1 C43 109.7(3) . . ? C48 Fe1 C44 108.0(3) . . ? C43 Fe1 C44 41.2(3) . . ? C48 Fe1 C49 43.2(3) . . ? C43 Fe1 C49 139.1(3) . . ? C44 Fe1 C49 109.0(4) . . ? C48 Fe1 C52 41.6(4) . . ? C43 Fe1 C52 110.4(3) . . ? C44 Fe1 C52 137.0(3) . . ? C49 Fe1 C52 71.0(4) . . ? C48 Fe1 C47 140.8(3) . . ? C43 Fe1 C47 41.8(3) . . ? C44 Fe1 C47 69.3(4) . . ? C49 Fe1 C47 175.8(4) . . ? C52 Fe1 C47 113.0(4) . . ? C48 Fe1 C50 69.3(3) . . ? C43 Fe1 C50 178.9(4) . . ? C44 Fe1 C50 139.4(4) . . ? C49 Fe1 C50 40.4(3) . . ? C52 Fe1 C50 68.6(3) . . ? C47 Fe1 C50 138.7(3) . . ? C48 Fe1 C45 136.0(4) . . ? C43 Fe1 C45 68.7(3) . . ? C44 Fe1 C45 40.7(3) . . ? C49 Fe1 C45 108.0(4) . . ? C52 Fe1 C45 177.3(3) . . ? C47 Fe1 C45 68.2(4) . . ? C50 Fe1 C45 112.4(3) . . ? C48 Fe1 C51 68.7(3) . . ? C43 Fe1 C51 139.7(4) . . ? C44 Fe1 C51 176.8(3) . . ? C49 Fe1 C51 68.5(4) . . ? C52 Fe1 C51 40.7(3) . . ? C47 Fe1 C51 113.3(4) . . ? C50 Fe1 C51 39.7(4) . . ? C45 Fe1 C51 141.6(3) . . ? C48 Fe1 C46 175.2(4) . . ? C43 Fe1 C46 68.8(3) . . ? C44 Fe1 C46 67.7(3) . . ? C49 Fe1 C46 135.0(3) . . ? C52 Fe1 C46 143.2(4) . . ? C47 Fe1 C46 40.8(3) . . ? C50 Fe1 C46 112.2(3) . . ? C45 Fe1 C46 39.2(4) . . ? C51 Fe1 C46 115.5(3) . . ? C25 P1 C43 103.3(4) . . ? C25 P1 C19 106.5(4) . . ? C43 P1 C19 105.0(4) . . ? C25 P1 Pd1 107.6(3) . . ? C43 P1 Pd1 124.1(2) . . ? C19 P1 Pd1 109.1(3) . . ? C6 O1 Pd2 120.8(4) . . ? C1 N1 C5 119.8(7) . . ? C1 N1 Pd1 121.8(5) . . ? C5 N1 Pd1 118.4(5) . . ? N1 C1 C2 122.3(8) . . ? N1 C1 H1 118.9 . . ? C2 C1 H1 118.9 . . ? O1A S1A O3A 117.9(9) . . ? O1A S1A C1A 116.9(9) . . ? O3A S1A C1A 99.9(9) . . ? O1A S1A O2A 107.2(9) . . ? O3A S1A O2A 113.5(8) . . ? C1A S1A O2A 100.1(9) . . ? F3A C1A F2A 120.2(17) . . ? F3A C1A F1A 110.6(17) . . ? F2A C1A F1A 107.3(16) . . ? F3A C1A S1A 101.5(12) . . ? F2A C1A S1A 112.2(16) . . ? F1A C1A S1A 103.8(14) . . ? O1B S1B O3B 117.1(10) . . ? O1B S1B O2B 115.5(11) . . ? O3B S1B O2B 110.7(9) . . ? O1B S1B C1B 106.1(9) . . ? O3B S1B C1B 102.6(7) . . ? O2B S1B C1B 102.7(9) . . ? F1B C1B F3B 103.0(16) . . ? F1B C1B F2B 104.9(17) . . ? F3B C1B F2B 111(2) . . ? F1B C1B S1B 113.5(15) . . ? F3B C1B S1B 112.7(13) . . ? F2B C1B S1B 111.3(14) . . ? O2C S1C O3C 120.9(14) . . ? O2C S1C O1C 108.9(16) . . ? O3C S1C O1C 114.0(15) . . ? O2C S1C C1C 98.7(16) . . ? O3C S1C C1C 107.5(17) . . ? O1C S1C C1C 104.3(15) . . ? F3C C1C F2C 122(4) . . ? F3C C1C F1C 106(3) . . ? F2C C1C F1C 106(3) . . ? F3C C1C S1C 108(2) . . ? F2C C1C S1C 112(3) . . ? F1C C1C S1C 101(2) . . ? O2D S1D O3D 116.8(13) . . ? O2D S1D O1D 106.4(11) . . ? O3D S1D O1D 123.3(12) . . ? O2D S1D C1D 108.5(15) . . ? O3D S1D C1D 97.7(13) . . ? O1D S1D C1D 101.7(12) . . ? F3D C1D F1D 122(3) . . ? F3D C1D F2D 99(3) . . ? F1D C1D F2D 97.5(18) . . ? F3D C1D S1D 114.3(18) . . ? F1D C1D S1D 117(3) . . ? F2D C1D S1D 100.5(18) . . ? O2E S1E O3E 110.4(11) . . ? O2E S1E O1E 116.5(10) . . ? O3E S1E O1E 123.1(8) . . ? O2E S1E C1E 100.0(15) . . ? O3E S1E C1E 102.4(13) . . ? O1E S1E C1E 99.3(15) . . ? F1E C1E F3E 101.0(18) . . ? F1E C1E F2E 106(3) . . ? F3E C1E F2E 104(3) . . ? F1E C1E S1E 115(3) . . ? F3E C1E S1E 113(2) . . ? F2E C1E S1E 116.5(18) . . ? O1 Pd2 N2 88.2(2) . . ? O1 Pd2 P4 174.70(16) . . ? N2 Pd2 P4 91.02(19) . . ? O1 Pd2 P3 84.05(17) . . ? N2 Pd2 P3 172.05(18) . . ? P4 Pd2 P3 96.46(9) . . ? C82 Fe2 C81 109.1(4) . . ? C82 Fe2 C86 42.1(4) . . ? C81 Fe2 C86 139.5(4) . . ? C82 Fe2 C77 110.0(3) . . ? C81 Fe2 C77 41.3(4) . . ? C86 Fe2 C77 111.8(4) . . ? C82 Fe2 C80 138.7(5) . . ? C81 Fe2 C80 41.7(4) . . ? C86 Fe2 C80 178.8(4) . . ? C77 Fe2 C80 68.9(4) . . ? C82 Fe2 C83 41.0(4) . . ? C81 Fe2 C83 109.0(4) . . ? C86 Fe2 C83 69.3(4) . . ? C77 Fe2 C83 137.7(4) . . ? C80 Fe2 C83 110.9(5) . . ? C82 Fe2 C78 140.2(4) . . ? C81 Fe2 C78 68.8(4) . . ? C86 Fe2 C78 112.9(4) . . ? C77 Fe2 C78 41.2(3) . . ? C80 Fe2 C78 66.9(5) . . ? C83 Fe2 C78 177.6(5) . . ? C82 Fe2 C84 68.9(4) . . ? C81 Fe2 C84 138.4(5) . . ? C86 Fe2 C84 67.7(5) . . ? C77 Fe2 C84 178.9(4) . . ? C80 Fe2 C84 111.6(5) . . ? C83 Fe2 C84 41.2(4) . . ? C78 Fe2 C84 139.9(4) . . ? C82 Fe2 C79 177.4(4) . . ? C81 Fe2 C79 68.6(4) . . ? C86 Fe2 C79 140.4(4) . . ? C77 Fe2 C79 69.1(4) . . ? C80 Fe2 C79 38.8(4) . . ? C83 Fe2 C79 138.1(4) . . ? C78 Fe2 C79 40.6(4) . . ? C84 Fe2 C79 111.9(4) . . ? C82 Fe2 C85 69.5(4) . . ? C81 Fe2 C85 177.6(5) . . ? C86 Fe2 C85 40.6(4) . . ? C77 Fe2 C85 140.8(5) . . ? C80 Fe2 C85 138.3(4) . . ? C83 Fe2 C85 68.6(5) . . ? C78 Fe2 C85 113.5(4) . . ? C84 Fe2 C85 39.4(5) . . ? C79 Fe2 C85 112.7(4) . . ? C48 P2 C31 110.5(4) . . ? C48 P2 C37 103.0(4) . . ? C31 P2 C37 104.2(4) . . ? C48 P2 Pd1 114.7(3) . . ? C31 P2 Pd1 110.6(3) . . ? C37 P2 Pd1 113.1(3) . . ? C7 N2 C11 117.2(7) . . ? C7 N2 Pd2 121.6(5) . . ? C11 N2 Pd2 121.1(5) . . ? C1 C2 C3 118.4(9) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? O3 Pd3 N3 84.9(2) . . ? O3 Pd3 P6 172.63(15) . . ? N3 Pd3 P6 90.86(18) . . ? O3 Pd3 P5 86.09(15) . . ? N3 Pd3 P5 169.36(17) . . ? P6 Pd3 P5 98.70(7) . . ? C111 Fe3 C116 109.9(3) . . ? C111 Fe3 C120 140.4(4) . . ? C116 Fe3 C120 41.6(3) . . ? C111 Fe3 C115 41.4(3) . . ? C116 Fe3 C115 108.2(4) . . ? C120 Fe3 C115 111.3(4) . . ? C111 Fe3 C117 109.3(3) . . ? C116 Fe3 C117 42.1(4) . . ? C120 Fe3 C117 69.4(4) . . ? C115 Fe3 C117 136.5(3) . . ? C111 Fe3 C112 41.7(4) . . ? C116 Fe3 C112 141.3(3) . . ? C120 Fe3 C112 177.0(3) . . ? C115 Fe3 C112 69.1(4) . . ? C117 Fe3 C112 112.5(4) . . ? C111 Fe3 C118 137.2(4) . . ? C116 Fe3 C118 69.9(4) . . ? C120 Fe3 C118 68.5(4) . . ? C115 Fe3 C118 177.4(3) . . ? C117 Fe3 C118 40.9(3) . . ? C112 Fe3 C118 111.2(4) . . ? C111 Fe3 C119 176.9(4) . . ? C116 Fe3 C119 69.8(3) . . ? C120 Fe3 C119 41.1(4) . . ? C115 Fe3 C119 141.7(4) . . ? C117 Fe3 C119 68.4(4) . . ? C112 Fe3 C119 136.9(4) . . ? C118 Fe3 C119 39.7(4) . . ? C111 Fe3 C113 69.2(3) . . ? C116 Fe3 C113 176.4(4) . . ? C120 Fe3 C113 137.1(4) . . ? C115 Fe3 C113 68.8(4) . . ? C117 Fe3 C113 141.5(4) . . ? C112 Fe3 C113 40.1(3) . . ? C118 Fe3 C113 113.2(4) . . ? C119 Fe3 C113 111.3(3) . . ? C111 Fe3 C114 68.9(3) . . ? C116 Fe3 C114 136.1(4) . . ? C120 Fe3 C114 110.5(4) . . ? C115 Fe3 C114 40.7(3) . . ? C117 Fe3 C114 177.1(4) . . ? C112 Fe3 C114 67.7(4) . . ? C118 Fe3 C114 141.9(4) . . ? C119 Fe3 C114 113.6(4) . . ? C113 Fe3 C114 40.3(4) . . ? C77 P3 C53 107.0(4) . . ? C77 P3 C59 101.2(4) . . ? C53 P3 C59 105.9(4) . . ? C77 P3 Pd2 122.9(3) . . ? C53 P3 Pd2 108.5(3) . . ? C59 P3 Pd2 110.2(3) . . ? C12 O3 Pd3 113.2(5) . . ? C13 N3 C17 119.0(7) . . ? C13 N3 Pd3 119.3(5) . . ? C17 N3 Pd3 121.1(6) . . ? C4 C3 C2 118.5(8) . . ? C4 C3 H3 120.7 . . ? C2 C3 H3 120.7 . . ? C82 P4 C65 109.6(5) . . ? C82 P4 C71 106.6(4) . . ? C65 P4 C71 103.6(4) . . ? C82 P4 Pd2 110.9(3) . . ? C65 P4 Pd2 113.0(3) . . ? C71 P4 Pd2 112.8(3) . . ? C5 C4 C3 119.8(7) . . ? C5 C4 C6 119.4(7) . . ? C3 C4 C6 120.6(7) . . ? C87 P5 C111 105.1(4) . . ? C87 P5 C93 105.0(4) . . ? C111 P5 C93 103.5(4) . . ? C87 P5 Pd3 107.7(2) . . ? C111 P5 Pd3 123.0(3) . . ? C93 P5 Pd3 111.1(3) . . ? C18 O5 Pd1 122.6(5) . . ? N1 C5 C4 121.1(8) . . ? N1 C5 H5 119.4 . . ? C4 C5 H5 119.4 . . ? C116 P6 C105 108.3(4) . . ? C116 P6 C99 104.7(4) . . ? C105 P6 C99 104.2(4) . . ? C116 P6 Pd3 116.0(3) . . ? C105 P6 Pd3 111.1(3) . . ? C99 P6 Pd3 111.8(3) . . ? O2 C6 O1 125.8(7) . . ? O2 C6 C4 120.6(8) . . ? O1 C6 C4 113.6(6) . . ? C123 O7 C122 114(2) . . ? N2 C7 C8 122.6(7) . . ? N2 C7 H7 118.7 . . ? C8 C7 H7 118.7 . . ? C127 O8 C126 118.4(19) . . ? C7 C8 C9 120.3(8) . . ? C7 C8 H8 119.8 . . ? C9 C8 H8 119.8 . . ? C8 C9 C10 116.7(8) . . ? C8 C9 H9 121.7 . . ? C10 C9 H9 121.7 . . ? C11 C10 C9 119.2(7) . . ? C11 C10 C12 122.7(7) . . ? C9 C10 C12 118.0(8) . . ? C10 C11 N2 123.8(7) . . ? C10 C11 H11 118.1 . . ? N2 C11 H11 118.1 . . ? O4 C12 O3 125.8(8) . . ? O4 C12 C10 120.7(8) . . ? O3 C12 C10 113.4(8) . . ? N3 C13 C14 121.4(8) . . ? N3 C13 H13 119.3 . . ? C14 C13 H13 119.3 . . ? C15 C14 C13 118.9(9) . . ? C15 C14 H14 120.6 . . ? C13 C14 H14 120.6 . . ? C16 C15 C14 120.0(8) . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C16 C17 118.4(7) . . ? C15 C16 C18 121.0(7) . . ? C17 C16 C18 120.5(8) . . ? N3 C17 C16 122.1(8) . . ? N3 C17 H17 119.0 . . ? C16 C17 H17 119.0 . . ? O6 C18 O5 126.2(7) . . ? O6 C18 C16 121.8(7) . . ? O5 C18 C16 112.0(7) . . ? C24 C19 C20 119.2(8) . . ? C24 C19 P1 122.0(8) . . ? C20 C19 P1 118.5(6) . . ? C21 C20 C19 119.5(8) . . ? C21 C20 H20 120.2 . . ? C19 C20 H20 120.2 . . ? C20 C21 C22 120.8(10) . . ? C20 C21 H21 119.6 . . ? C22 C21 H21 119.6 . . ? C23 C22 C21 118.9(8) . . ? C23 C22 H22 120.6 . . ? C21 C22 H22 120.6 . . ? C22 C23 C24 121.0(8) . . ? C22 C23 H23 119.5 . . ? C24 C23 H23 119.5 . . ? C19 C24 C23 120.5(9) . . ? C19 C24 H24 119.8 . . ? C23 C24 H24 119.8 . . ? C30 C25 C26 118.4(8) . . ? C30 C25 P1 121.3(6) . . ? C26 C25 P1 120.2(7) . . ? C27 C26 C25 118.7(9) . . ? C27 C26 H26 120.6 . . ? C25 C26 H26 120.6 . . ? C26 C27 C28 122.0(9) . . ? C26 C27 H27 119.0 . . ? C28 C27 H27 119.0 . . ? C29 C28 C27 119.3(10) . . ? C29 C28 H28 120.4 . . ? C27 C28 H28 120.4 . . ? C28 C29 C30 119.9(10) . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 C25 121.6(8) . . ? C29 C30 H30 119.2 . . ? C25 C30 H30 119.2 . . ? C32 C31 C36 119.1(9) . . ? C32 C31 P2 119.8(7) . . ? C36 C31 P2 121.0(6) . . ? C33 C32 C31 121.0(8) . . ? C33 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? C32 C33 C34 119.8(9) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C35 C34 C33 118.4(10) . . ? C35 C34 H34 120.8 . . ? C33 C34 H34 120.8 . . ? C36 C35 C34 121.9(9) . . ? C36 C35 H35 119.1 . . ? C34 C35 H35 119.1 . . ? C35 C36 C31 119.8(8) . . ? C35 C36 H36 120.1 . . ? C31 C36 H36 120.1 . . ? C42 C37 C38 119.1(7) . . ? C42 C37 P2 120.8(6) . . ? C38 C37 P2 120.1(7) . . ? C39 C38 C37 119.3(8) . . ? C39 C38 H38 120.4 . . ? C37 C38 H38 120.4 . . ? C40 C39 C38 121.1(8) . . ? C40 C39 H39 119.4 . . ? C38 C39 H39 119.4 . . ? C41 C40 C39 118.6(8) . . ? C41 C40 H40 120.7 . . ? C39 C40 H40 120.7 . . ? C40 C41 C42 121.5(9) . . ? C40 C41 H41 119.3 . . ? C42 C41 H41 119.3 . . ? C41 C42 C37 120.3(8) . . ? C41 C42 H42 119.8 . . ? C37 C42 H42 119.8 . . ? C44 C43 C47 107.5(7) . . ? C44 C43 P1 128.3(6) . . ? C47 C43 P1 123.9(7) . . ? C44 C43 Fe1 69.6(4) . . ? C47 C43 Fe1 70.2(4) . . ? P1 C43 Fe1 120.6(4) . . ? C43 C44 C45 108.3(8) . . ? C43 C44 Fe1 69.2(5) . . ? C45 C44 Fe1 71.2(5) . . ? C43 C44 H44 125.9 . . ? C45 C44 H44 125.9 . . ? Fe1 C44 H44 125.3 . . ? C46 C45 C44 109.2(8) . . ? C46 C45 Fe1 71.7(6) . . ? C44 C45 Fe1 68.1(5) . . ? C46 C45 H45 125.4 . . ? C44 C45 H45 125.4 . . ? Fe1 C45 H45 126.4 . . ? C45 C46 C47 108.3(7) . . ? C45 C46 Fe1 69.1(5) . . ? C47 C46 Fe1 67.8(4) . . ? C45 C46 H46 125.9 . . ? C47 C46 H46 125.9 . . ? Fe1 C46 H46 128.8 . . ? C46 C47 C43 106.7(8) . . ? C46 C47 Fe1 71.4(4) . . ? C43 C47 Fe1 68.0(4) . . ? C46 C47 H47 126.6 . . ? C43 C47 H47 126.6 . . ? Fe1 C47 H47 125.5 . . ? C52 C48 C49 107.7(7) . . ? C52 C48 P2 123.3(6) . . ? C49 C48 P2 128.9(7) . . ? C52 C48 Fe1 70.5(5) . . ? C49 C48 Fe1 69.0(4) . . ? P2 C48 Fe1 123.6(4) . . ? C50 C49 C48 105.9(8) . . ? C50 C49 Fe1 71.0(5) . . ? C48 C49 Fe1 67.9(4) . . ? C50 C49 H49 127.1 . . ? C48 C49 H49 127.1 . . ? Fe1 C49 H49 125.7 . . ? C51 C50 C49 110.4(7) . . ? C51 C50 Fe1 71.1(5) . . ? C49 C50 Fe1 68.6(4) . . ? C51 C50 H50 124.8 . . ? C49 C50 H50 124.8 . . ? Fe1 C50 H50 127.1 . . ? C50 C51 C52 108.9(8) . . ? C50 C51 Fe1 69.2(5) . . ? C52 C51 Fe1 68.2(5) . . ? C50 C51 H51 125.6 . . ? C52 C51 H51 125.6 . . ? Fe1 C51 H51 128.6 . . ? C51 C52 C48 107.1(8) . . ? C51 C52 Fe1 71.1(5) . . ? C48 C52 Fe1 68.0(5) . . ? C51 C52 H52 126.5 . . ? C48 C52 H52 126.5 . . ? Fe1 C52 H52 126.0 . . ? C58 C53 C54 120.1(7) . . ? C58 C53 P3 121.2(6) . . ? C54 C53 P3 118.8(7) . . ? C53 C54 C55 119.6(8) . . ? C53 C54 H54 120.2 . . ? C55 C54 H54 120.2 . . ? C56 C55 C54 119.5(8) . . ? C56 C55 H55 120.2 . . ? C54 C55 H55 120.2 . . ? C55 C56 C57 121.3(8) . . ? C55 C56 H56 119.3 . . ? C57 C56 H56 119.3 . . ? C56 C57 C58 119.7(9) . . ? C56 C57 H57 120.2 . . ? C58 C57 H57 120.2 . . ? C57 C58 C53 119.7(9) . . ? C57 C58 H58 120.1 . . ? C53 C58 H58 120.1 . . ? C60 C59 C64 119.2(8) . . ? C60 C59 P3 121.5(7) . . ? C64 C59 P3 119.2(6) . . ? C61 C60 C59 120.2(8) . . ? C61 C60 H60 119.9 . . ? C59 C60 H60 119.9 . . ? C62 C61 C60 120.3(8) . . ? C62 C61 H61 119.9 . . ? C60 C61 H61 119.9 . . ? C63 C62 C61 120.6(8) . . ? C63 C62 H62 119.7 . . ? C61 C62 H62 119.7 . . ? C62 C63 C64 120.4(9) . . ? C62 C63 H63 119.8 . . ? C64 C63 H63 119.8 . . ? C63 C64 C59 119.2(8) . . ? C63 C64 H64 120.4 . . ? C59 C64 H64 120.4 . . ? C66 C65 C70 118.7(9) . . ? C66 C65 P4 122.6(7) . . ? C70 C65 P4 118.7(7) . . ? C67 C66 C65 120.7(9) . . ? C67 C66 H66 119.6 . . ? C65 C66 H66 119.6 . . ? C66 C67 C68 119.8(10) . . ? C66 C67 H67 120.1 . . ? C68 C67 H67 120.1 . . ? C69 C68 C67 121.1(9) . . ? C69 C68 H68 119.4 . . ? C67 C68 H68 119.4 . . ? C70 C69 C68 119.6(8) . . ? C70 C69 H69 120.2 . . ? C68 C69 H69 120.2 . . ? C69 C70 C65 120.1(9) . . ? C69 C70 H70 120.0 . . ? C65 C70 H70 120.0 . . ? C76 C71 C72 119.1(8) . . ? C76 C71 P4 120.4(6) . . ? C72 C71 P4 120.5(6) . . ? C73 C72 C71 120.2(8) . . ? C73 C72 H72 119.9 . . ? C71 C72 H72 119.9 . . ? C72 C73 C74 120.8(8) . . ? C72 C73 H73 119.6 . . ? C74 C73 H73 119.6 . . ? C73 C74 C75 119.1(8) . . ? C73 C74 H74 120.4 . . ? C75 C74 H74 120.4 . . ? C76 C75 C74 120.5(8) . . ? C76 C75 H75 119.7 . . ? C74 C75 H75 119.7 . . ? C75 C76 C71 120.1(8) . . ? C75 C76 H76 119.9 . . ? C71 C76 H76 119.9 . . ? C81 C77 C78 106.7(9) . . ? C81 C77 P3 128.1(7) . . ? C78 C77 P3 125.0(8) . . ? C81 C77 Fe2 68.9(5) . . ? C78 C77 Fe2 69.9(5) . . ? P3 C77 Fe2 122.5(5) . . ? C79 C78 C77 109.1(10) . . ? C79 C78 Fe2 71.0(6) . . ? C77 C78 Fe2 68.9(5) . . ? C79 C78 H78 125.5 . . ? C77 C78 H78 125.5 . . ? Fe2 C78 H78 126.2 . . ? C80 C79 C78 107.1(9) . . ? C80 C79 Fe2 69.0(6) . . ? C78 C79 Fe2 68.4(6) . . ? C80 C79 H79 126.4 . . ? C78 C79 H79 126.4 . . ? Fe2 C79 H79 127.7 . . ? C79 C80 C81 110.6(10) . . ? C79 C80 Fe2 72.3(7) . . ? C81 C80 Fe2 68.6(6) . . ? C79 C80 H80 124.7 . . ? C81 C80 H80 124.7 . . ? Fe2 C80 H80 126.1 . . ? C77 C81 C80 106.5(9) . . ? C77 C81 Fe2 69.7(5) . . ? C80 C81 Fe2 69.8(6) . . ? C77 C81 H81 126.8 . . ? C80 C81 H81 126.8 . . ? Fe2 C81 H81 125.3 . . ? C83 C82 C86 107.5(9) . . ? C83 C82 P4 130.7(8) . . ? C86 C82 P4 121.7(7) . . ? C83 C82 Fe2 70.9(5) . . ? C86 C82 Fe2 69.6(5) . . ? P4 C82 Fe2 121.7(4) . . ? C82 C83 C84 107.2(10) . . ? C82 C83 Fe2 68.2(5) . . ? C84 C83 Fe2 70.5(6) . . ? C82 C83 H83 126.4 . . ? C84 C83 H83 126.4 . . ? Fe2 C83 H83 126.5 . . ? C85 C84 C83 109.4(10) . . ? C85 C84 Fe2 70.9(6) . . ? C83 C84 Fe2 68.3(5) . . ? C85 C84 H84 125.3 . . ? C83 C84 H84 125.3 . . ? Fe2 C84 H84 127.1 . . ? C84 C85 C86 107.3(10) . . ? C84 C85 Fe2 69.6(6) . . ? C86 C85 Fe2 67.3(5) . . ? C84 C85 H85 126.3 . . ? C86 C85 H85 126.3 . . ? Fe2 C85 H85 128.3 . . ? C85 C86 C82 108.5(10) . . ? C85 C86 Fe2 72.1(6) . . ? C82 C86 Fe2 68.2(5) . . ? C85 C86 H86 125.8 . . ? C82 C86 H86 125.8 . . ? Fe2 C86 H86 125.5 . . ? C88 C87 C92 117.6(8) . . ? C88 C87 P5 120.8(6) . . ? C92 C87 P5 121.7(6) . . ? C89 C88 C87 122.7(8) . . ? C89 C88 H88 118.7 . . ? C87 C88 H88 118.7 . . ? C88 C89 C90 119.0(8) . . ? C88 C89 H89 120.5 . . ? C90 C89 H89 120.5 . . ? C89 C90 C91 120.0(9) . . ? C89 C90 H90 120.0 . . ? C91 C90 H90 120.0 . . ? C92 C91 C90 120.0(8) . . ? C92 C91 H91 120.0 . . ? C90 C91 H91 120.0 . . ? C91 C92 C87 120.7(8) . . ? C91 C92 H92 119.6 . . ? C87 C92 H92 119.6 . . ? C98 C93 C94 117.4(7) . . ? C98 C93 P5 121.9(6) . . ? C94 C93 P5 120.8(7) . . ? C95 C94 C93 122.6(8) . . ? C95 C94 H94 118.7 . . ? C93 C94 H94 118.7 . . ? C94 C95 C96 119.4(8) . . ? C94 C95 H95 120.3 . . ? C96 C95 H95 120.3 . . ? C95 C96 C97 120.5(8) . . ? C95 C96 H96 119.7 . . ? C97 C96 H96 119.7 . . ? C96 C97 C98 118.9(8) . . ? C96 C97 H97 120.6 . . ? C98 C97 H97 120.6 . . ? C93 C98 C97 121.2(8) . . ? C93 C98 H98 119.4 . . ? C97 C98 H98 119.4 . . ? C104 C99 C100 120.9(8) . . ? C104 C99 P6 120.8(7) . . ? C100 C99 P6 118.2(7) . . ? C99 C100 C101 117.7(9) . . ? C99 C100 H100 121.1 . . ? C101 C100 H100 121.1 . . ? C102 C101 C100 121.3(9) . . ? C102 C101 H101 119.3 . . ? C100 C101 H101 119.3 . . ? C101 C102 C103 120.8(8) . . ? C101 C102 H102 119.6 . . ? C103 C102 H102 119.6 . . ? C102 C103 C104 118.4(11) . . ? C102 C103 H103 120.8 . . ? C104 C103 H103 120.8 . . ? C99 C104 C103 120.9(10) . . ? C99 C104 H104 119.6 . . ? C103 C104 H104 119.6 . . ? C110 C105 C106 118.2(9) . . ? C110 C105 P6 122.9(7) . . ? C106 C105 P6 118.8(7) . . ? C107 C106 C105 121.0(9) . . ? C107 C106 H106 119.5 . . ? C105 C106 H106 119.5 . . ? C108 C107 C106 118.7(11) . . ? C108 C107 H107 120.6 . . ? C106 C107 H107 120.6 . . ? C109 C108 C107 121.7(12) . . ? C109 C108 H108 119.2 . . ? C107 C108 H108 119.2 . . ? C108 C109 C110 120.6(11) . . ? C108 C109 H109 119.7 . . ? C110 C109 H109 119.7 . . ? C109 C110 C105 119.8(10) . . ? C109 C110 H110 120.1 . . ? C105 C110 H110 120.1 . . ? C115 C111 C112 107.2(7) . . ? C115 C111 P5 127.0(7) . . ? C112 C111 P5 125.8(7) . . ? C115 C111 Fe3 70.2(5) . . ? C112 C111 Fe3 70.3(4) . . ? P5 C111 Fe3 121.9(4) . . ? C113 C112 C111 109.0(9) . . ? C113 C112 Fe3 71.6(5) . . ? C111 C112 Fe3 68.0(5) . . ? C113 C112 H112 125.5 . . ? C111 C112 H112 125.5 . . ? Fe3 C112 H112 126.5 . . ? C112 C113 C114 107.5(8) . . ? C112 C113 Fe3 68.3(5) . . ? C114 C113 Fe3 69.9(5) . . ? C112 C113 H113 126.3 . . ? C114 C113 H113 126.3 . . ? Fe3 C113 H113 127.0 . . ? C115 C114 C113 108.1(8) . . ? C115 C114 Fe3 67.6(5) . . ? C113 C114 Fe3 69.7(5) . . ? C115 C114 H114 125.9 . . ? C113 C114 H114 125.9 . . ? Fe3 C114 H114 128.3 . . ? C111 C115 C114 108.2(8) . . ? C111 C115 Fe3 68.4(5) . . ? C114 C115 Fe3 71.7(5) . . ? C111 C115 H115 125.9 . . ? C114 C115 H115 125.9 . . ? Fe3 C115 H115 125.6 . . ? C120 C116 C117 106.5(8) . . ? C120 C116 P6 129.3(8) . . ? C117 C116 P6 124.0(6) . . ? C120 C116 Fe3 69.9(4) . . ? C117 C116 Fe3 69.9(5) . . ? P6 C116 Fe3 122.1(4) . . ? C118 C117 C116 107.9(9) . . ? C118 C117 Fe3 70.2(5) . . ? C116 C117 Fe3 68.1(5) . . ? C118 C117 H117 126.1 . . ? C116 C117 H117 126.1 . . ? Fe3 C117 H117 127.2 . . ? C119 C118 C117 108.9(9) . . ? C119 C118 Fe3 70.4(6) . . ? C117 C118 Fe3 68.8(5) . . ? C119 C118 H118 125.6 . . ? C117 C118 H118 125.6 . . ? Fe3 C118 H118 126.8 . . ? C118 C119 C120 108.4(8) . . ? C118 C119 Fe3 69.9(5) . . ? C120 C119 Fe3 68.3(5) . . ? C118 C119 H119 125.8 . . ? C120 C119 H119 125.8 . . ? Fe3 C119 H119 127.6 . . ? C116 C120 C119 108.3(10) . . ? C116 C120 Fe3 68.5(5) . . ? C119 C120 Fe3 70.6(5) . . ? C116 C120 H120 125.8 . . ? C119 C120 H120 125.8 . . ? Fe3 C120 H120 126.6 . . ? C124 C123 O7 101(3) . . ? C124 C123 C123 78(2) . 2_655 ? O7 C123 C123 139(4) . 2_655 ? C124 C124 C123 89(2) 2_655 . ? O8 C126 C125 106.1(14) . . ? O8 C127 C128 106(2) . . ? O132 C132 O132 108(2) 2 . ? C231 O230 O230 164(3) . 2 ? C121 C122 O7 129(3) . . ? _diffrn_measured_fraction_theta_max 0.911 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.911 _refine_diff_density_max 1.557 _refine_diff_density_min -1.815 _refine_diff_density_rms 0.149