# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2011 data_global _journal_coden_Cambridge 440 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Walter, Marc' 'White, Peter' _publ_contact_author_name 'Dr Marc Walter' _publ_contact_author_email marc.walter@tu-bs.de _publ_section_title ; [Cp'FeI]2 as Convenient Entry into Iron-modified Pincer Complexes: Bimetallic e6, k1-POCOP-Pincer Iron Iridium Compounds ; # Attachment '- c06112.cif' data_c06112 _database_code_depnum_ccdc_archive 'CCDC 824916' #TrackingRef '- c06112.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H69 Fe I Ir O2 P2, C24 B F20, C H2 Cl2' _chemical_formula_sum 'C64 H71 B Cl2 F20 Fe I Ir O2 P2' _chemical_formula_weight 1770.81 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' B B 0.0013 0.0007 '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' F F 0.0171 0.0103 '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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1)/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.3392(2) _cell_length_b 12.8333(2) _cell_length_c 30.5957(4) _cell_angle_alpha 90.00 _cell_angle_beta 97.5170(10) _cell_angle_gamma 90.00 _cell_volume 6749.62(16) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9923 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 30.55 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.743 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3504 _exptl_absorpt_coefficient_mu 2.867 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5979 _exptl_absorpt_correction_T_max 0.6730 _exptl_absorpt_process_details '(Bruker SADABS, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 85961 _diffrn_reflns_av_R_equivalents 0.0332 _diffrn_reflns_av_sigmaI/netI 0.0302 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 30.60 _reflns_number_total 20659 _reflns_number_gt 17865 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0284P)^2^+2.7240P] 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_number_reflns 20659 _refine_ls_number_parameters 872 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0333 _refine_ls_R_factor_gt 0.0254 _refine_ls_wR_factor_ref 0.0581 _refine_ls_wR_factor_gt 0.0555 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _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 Ir1 Ir 0.375459(4) 0.659935(6) 0.084869(2) 0.01109(2) Uani 1 1 d D . . I1 I 0.477780(8) 0.804491(12) 0.065313(4) 0.02115(3) Uani 1 1 d . . . Fe1 Fe 0.241153(15) 0.39322(2) 0.098434(8) 0.01164(5) Uani 1 1 d . . . P1 P 0.43406(3) 0.61304(4) 0.154091(15) 0.01332(9) Uani 1 1 d . . . P2 P 0.27919(3) 0.68508(4) 0.026459(16) 0.01254(9) Uani 1 1 d . . . B1 B -0.09844(13) 0.19306(18) 0.21088(7) 0.0133(4) Uani 1 1 d . . . O1 O 0.38114(8) 0.51006(11) 0.16629(4) 0.0152(3) Uani 1 1 d . . . O2 O 0.20891(8) 0.60306(11) 0.03738(4) 0.0148(3) Uani 1 1 d . . . C1 C 0.26505(12) 0.23754(16) 0.11566(6) 0.0168(4) Uani 1 1 d . . . C2 C 0.31055(12) 0.26647(15) 0.08077(6) 0.0149(4) Uani 1 1 d . . . C3 C 0.25552(11) 0.30109(16) 0.04427(6) 0.0153(4) Uani 1 1 d . . . H3 H 0.2692 0.3279 0.0174 0.018 Uiso 1 1 calc R . . C4 C 0.17828(12) 0.28987(16) 0.05383(6) 0.0152(4) Uani 1 1 d . . . C5 C 0.18492(12) 0.25289(16) 0.09802(6) 0.0162(4) Uani 1 1 d . . . H5 H 0.1421 0.2401 0.1137 0.019 Uiso 1 1 calc R . . C6 C 0.28542(13) 0.18589(17) 0.16143(7) 0.0211(4) Uani 1 1 d . . . C7 C 0.21310(15) 0.1844(2) 0.18580(7) 0.0276(5) Uani 1 1 d . . . H7A H 0.1952 0.2560 0.1894 0.041 Uiso 1 1 calc R . . H7B H 0.2265 0.1523 0.2149 0.041 Uiso 1 1 calc R . . H7C H 0.1717 0.1441 0.1686 0.041 Uiso 1 1 calc R . . C8 C 0.30668(18) 0.07094(19) 0.15365(8) 0.0354(6) Uani 1 1 d . . . H8A H 0.3162 0.0346 0.1820 0.053 Uiso 1 1 calc R . . H8B H 0.3537 0.0682 0.1390 0.053 Uiso 1 1 calc R . . H8C H 0.2636 0.0371 0.1350 0.053 Uiso 1 1 calc R . . C9 C 0.35164(13) 0.23828(19) 0.19247(7) 0.0244(5) Uani 1 1 d . . . H9A H 0.3536 0.3126 0.1854 0.037 Uiso 1 1 calc R . . H9B H 0.4014 0.2056 0.1886 0.037 Uiso 1 1 calc R . . H9C H 0.3419 0.2298 0.2231 0.037 Uiso 1 1 calc R . . C10 C 0.39483(12) 0.24852(17) 0.07247(7) 0.0195(4) Uani 1 1 d . . . C11 C 0.39520(15) 0.14410(19) 0.04734(9) 0.0294(5) Uani 1 1 d . . . H11A H 0.4479 0.1296 0.0406 0.044 Uiso 1 1 calc R . . H11B H 0.3594 0.1486 0.0198 0.044 Uiso 1 1 calc R . . H11C H 0.3785 0.0879 0.0656 0.044 Uiso 1 1 calc R . . C12 C 0.45522(13) 0.2432(2) 0.11351(8) 0.0278(5) Uani 1 1 d . . . H12A H 0.5075 0.2406 0.1046 0.042 Uiso 1 1 calc R . . H12B H 0.4463 0.1805 0.1305 0.042 Uiso 1 1 calc R . . H12C H 0.4506 0.3051 0.1318 0.042 Uiso 1 1 calc R . . C13 C 0.41965(12) 0.33493(17) 0.04224(7) 0.0203(4) Uani 1 1 d . . . H13A H 0.4092 0.4032 0.0545 0.030 Uiso 1 1 calc R . . H13B H 0.3901 0.3280 0.0128 0.030 Uiso 1 1 calc R . . H13C H 0.4754 0.3285 0.0402 0.030 Uiso 1 1 calc R . . C14 C 0.10431(12) 0.29689(17) 0.02145(6) 0.0174(4) Uani 1 1 d . . . C15 C 0.09735(14) 0.19088(19) -0.00274(7) 0.0258(5) Uani 1 1 d . . . H15A H 0.1423 0.1811 -0.0187 0.039 Uiso 1 1 calc R . . H15B H 0.0495 0.1897 -0.0237 0.039 Uiso 1 1 calc R . . H15C H 0.0959 0.1347 0.0188 0.039 Uiso 1 1 calc R . . C16 C 0.03215(12) 0.31100(19) 0.04500(7) 0.0229(5) Uani 1 1 d . . . H16A H 0.0249 0.2488 0.0626 0.034 Uiso 1 1 calc R . . H16B H -0.0137 0.3212 0.0231 0.034 Uiso 1 1 calc R . . H16C H 0.0392 0.3720 0.0644 0.034 Uiso 1 1 calc R . . C17 C 0.10870(12) 0.38406(19) -0.01258(7) 0.0222(4) Uani 1 1 d . . . H17A H 0.1135 0.4516 0.0025 0.033 Uiso 1 1 calc R . . H17B H 0.0613 0.3834 -0.0339 0.033 Uiso 1 1 calc R . . H17C H 0.1541 0.3728 -0.0280 0.033 Uiso 1 1 calc R . . C20 C 0.30737(11) 0.50668(16) 0.14257(6) 0.0140(4) Uani 1 1 d . . . C21 C 0.24559(11) 0.45975(15) 0.16100(6) 0.0146(4) Uani 1 1 d . . . H21 H 0.2548 0.4252 0.1887 0.017 Uiso 1 1 calc R . . C22 C 0.16974(11) 0.46478(16) 0.13774(6) 0.0155(4) Uani 1 1 d . . . H22 H 0.1271 0.4373 0.1506 0.019 Uiso 1 1 calc R . . C23 C 0.15693(11) 0.51066(16) 0.09528(6) 0.0150(4) Uani 1 1 d . . . H23 H 0.1065 0.5114 0.0789 0.018 Uiso 1 1 calc R . . C24 C 0.22082(11) 0.55528(15) 0.07790(6) 0.0129(4) Uani 1 1 d . . . C25 C 0.29592(11) 0.56079(15) 0.10209(6) 0.0118(3) Uani 1 1 d . . . C26 C 0.53490(11) 0.56068(17) 0.16372(6) 0.0173(4) Uani 1 1 d . . . C27 C 0.54662(13) 0.4791(2) 0.20093(7) 0.0267(5) Uani 1 1 d . . . H27A H 0.6001 0.4527 0.2038 0.040 Uiso 1 1 calc R . . H27B H 0.5101 0.4214 0.1939 0.040 Uiso 1 1 calc R . . H27C H 0.5371 0.5115 0.2287 0.040 Uiso 1 1 calc R . . C28 C 0.55135(12) 0.50906(19) 0.12048(7) 0.0221(4) Uani 1 1 d . . . H28A H 0.5476 0.5614 0.0970 0.033 Uiso 1 1 calc R . . H28B H 0.5132 0.4538 0.1124 0.033 Uiso 1 1 calc R . . H28C H 0.6038 0.4791 0.1245 0.033 Uiso 1 1 calc R . . C29 C 0.59213(13) 0.65163(19) 0.17317(7) 0.0235(5) Uani 1 1 d . . . H29A H 0.6454 0.6265 0.1726 0.035 Uiso 1 1 calc R . . H29B H 0.5875 0.6808 0.2023 0.035 Uiso 1 1 calc R . . H29C H 0.5801 0.7057 0.1507 0.035 Uiso 1 1 calc R . . C30 C 0.41470(12) 0.70576(18) 0.19876(7) 0.0189(4) Uani 1 1 d . . . C31 C 0.44593(14) 0.6674(2) 0.24523(7) 0.0294(5) Uani 1 1 d . . . H31A H 0.5029 0.6674 0.2489 0.044 Uiso 1 1 calc R . . H31B H 0.4271 0.5966 0.2493 0.044 Uiso 1 1 calc R . . H31C H 0.4277 0.7138 0.2672 0.044 Uiso 1 1 calc R . . C32 C 0.32591(12) 0.7143(2) 0.19656(8) 0.0255(5) Uani 1 1 d . . . H32A H 0.3131 0.7680 0.2172 0.038 Uiso 1 1 calc R . . H32B H 0.3047 0.6472 0.2045 0.038 Uiso 1 1 calc R . . H32C H 0.3034 0.7333 0.1666 0.038 Uiso 1 1 calc R . . C33 C 0.44706(15) 0.81413(19) 0.19074(8) 0.0286(5) Uani 1 1 d . . . H33A H 0.4287 0.8362 0.1605 0.043 Uiso 1 1 calc R . . H33B H 0.5040 0.8117 0.1951 0.043 Uiso 1 1 calc R . . H33C H 0.4291 0.8638 0.2115 0.043 Uiso 1 1 calc R . . C34 C 0.28882(12) 0.64645(16) -0.03085(6) 0.0160(4) Uani 1 1 d . . . C35 C 0.32401(14) 0.53682(18) -0.02707(7) 0.0250(5) Uani 1 1 d . . . H35A H 0.3254 0.5081 -0.0566 0.037 Uiso 1 1 calc R . . H35B H 0.2921 0.4919 -0.0107 0.037 Uiso 1 1 calc R . . H35C H 0.3770 0.5403 -0.0114 0.037 Uiso 1 1 calc R . . C36 C 0.21050(13) 0.64257(19) -0.06059(7) 0.0245(5) Uani 1 1 d . . . H36A H 0.1886 0.7129 -0.0639 0.037 Uiso 1 1 calc R . . H36B H 0.1746 0.5971 -0.0473 0.037 Uiso 1 1 calc R . . H36C H 0.2182 0.6152 -0.0896 0.037 Uiso 1 1 calc R . . C37 C 0.34543(14) 0.71958(19) -0.05024(7) 0.0244(5) Uani 1 1 d . . . H37A H 0.3615 0.6880 -0.0768 0.037 Uiso 1 1 calc R . . H37B H 0.3913 0.7312 -0.0285 0.037 Uiso 1 1 calc R . . H37C H 0.3197 0.7863 -0.0579 0.037 Uiso 1 1 calc R . . C38 C 0.22947(12) 0.81211(17) 0.03201(7) 0.0181(4) Uani 1 1 d . . . C39 C 0.24141(13) 0.83391(19) 0.08207(8) 0.0255(5) Uani 1 1 d . . . H39A H 0.2972 0.8388 0.0925 0.038 Uiso 1 1 calc R . . H39B H 0.2186 0.7771 0.0975 0.038 Uiso 1 1 calc R . . H39C H 0.2160 0.8997 0.0880 0.038 Uiso 1 1 calc R . . C40 C 0.14162(12) 0.80856(19) 0.01634(8) 0.0235(5) Uani 1 1 d . . . H40A H 0.1184 0.8763 0.0216 0.035 Uiso 1 1 calc R . . H40B H 0.1175 0.7544 0.0326 0.035 Uiso 1 1 calc R . . H40C H 0.1329 0.7927 -0.0153 0.035 Uiso 1 1 calc R . . C41 C 0.26656(14) 0.89963(19) 0.00798(9) 0.0297(5) Uani 1 1 d . . . H41A H 0.2532 0.8907 -0.0239 0.045 Uiso 1 1 calc R . . H41B H 0.3232 0.8972 0.0156 0.045 Uiso 1 1 calc R . . H41C H 0.2471 0.9670 0.0168 0.045 Uiso 1 1 calc R . . C100 C -0.04547(11) 0.12009(16) 0.18138(6) 0.0139(4) Uani 1 1 d . . . C101 C 0.01890(11) 0.05964(16) 0.19704(6) 0.0155(4) Uani 1 1 d . . . C102 C 0.05896(11) -0.00168(16) 0.17050(7) 0.0178(4) Uani 1 1 d . . . C103 C 0.03466(12) -0.00648(16) 0.12581(7) 0.0194(4) Uani 1 1 d . . . C104 C -0.03024(13) 0.04892(17) 0.10849(7) 0.0191(4) Uani 1 1 d . . . C105 C -0.06811(11) 0.10908(16) 0.13629(6) 0.0154(4) Uani 1 1 d . . . C106 C -0.11053(11) 0.31317(15) 0.19211(6) 0.0139(4) Uani 1 1 d . . . C107 C -0.06831(12) 0.36458(16) 0.16295(6) 0.0158(4) Uani 1 1 d . . . C108 C -0.08236(12) 0.46652(17) 0.14898(7) 0.0190(4) Uani 1 1 d . . . C109 C -0.14046(13) 0.52247(16) 0.16447(7) 0.0207(4) Uani 1 1 d . . . C110 C -0.18209(12) 0.47701(17) 0.19500(7) 0.0191(4) Uani 1 1 d . . . C111 C -0.16575(11) 0.37655(16) 0.20827(6) 0.0157(4) Uani 1 1 d . . . C112 C -0.05651(11) 0.21226(15) 0.26198(6) 0.0130(4) Uani 1 1 d . . . C113 C 0.01701(11) 0.25812(15) 0.26880(6) 0.0130(4) Uani 1 1 d . . . C114 C 0.05636(11) 0.28332(16) 0.30943(6) 0.0152(4) Uani 1 1 d . . . C115 C 0.02222(12) 0.26315(16) 0.34699(6) 0.0163(4) Uani 1 1 d . . . C116 C -0.05085(12) 0.22033(16) 0.34246(6) 0.0157(4) Uani 1 1 d . . . C117 C -0.08841(11) 0.19662(16) 0.30082(6) 0.0140(4) Uani 1 1 d . . . C118 C -0.18127(11) 0.12704(16) 0.20642(6) 0.0144(4) Uani 1 1 d . . . C119 C -0.25097(12) 0.15254(16) 0.18055(7) 0.0170(4) Uani 1 1 d . . . C120 C -0.31627(12) 0.08892(18) 0.17528(7) 0.0208(4) Uani 1 1 d . . . C121 C -0.31384(12) -0.00601(18) 0.19570(7) 0.0202(4) Uani 1 1 d . . . C122 C -0.24589(12) -0.03745(16) 0.22079(6) 0.0177(4) Uani 1 1 d . . . C123 C -0.18240(11) 0.02872(16) 0.22564(6) 0.0149(4) Uani 1 1 d . . . F1 F 0.04660(7) 0.05727(10) 0.24042(4) 0.0203(3) Uani 1 1 d . . . F2 F 0.12208(7) -0.05617(10) 0.18784(4) 0.0240(3) Uani 1 1 d . . . F3 F 0.07342(8) -0.06573(11) 0.09949(4) 0.0291(3) Uani 1 1 d . . . F4 F -0.05576(8) 0.04300(11) 0.06510(4) 0.0281(3) Uani 1 1 d . . . F5 F -0.13152(7) 0.16161(10) 0.11694(4) 0.0210(3) Uani 1 1 d . . . F6 F -0.00997(7) 0.31574(10) 0.14558(4) 0.0204(3) Uani 1 1 d . . . F7 F -0.04001(8) 0.50967(10) 0.11967(4) 0.0270(3) Uani 1 1 d . . . F8 F -0.15710(8) 0.61992(10) 0.15013(5) 0.0304(3) Uani 1 1 d . . . F9 F -0.23803(8) 0.53240(10) 0.21146(5) 0.0283(3) Uani 1 1 d . . . F10 F -0.20887(7) 0.33709(10) 0.23812(4) 0.0206(3) Uani 1 1 d . . . F11 F 0.05478(7) 0.27798(10) 0.23365(4) 0.0177(2) Uani 1 1 d . . . F12 F 0.12795(7) 0.32573(10) 0.31373(4) 0.0200(3) Uani 1 1 d . . . F13 F 0.05990(7) 0.28569(10) 0.38705(4) 0.0215(3) Uani 1 1 d . . . F14 F -0.08577(7) 0.20224(10) 0.37870(4) 0.0220(3) Uani 1 1 d . . . F15 F -0.16106(7) 0.15731(10) 0.30008(4) 0.0182(2) Uani 1 1 d . . . F16 F -0.25958(7) 0.24312(10) 0.15778(4) 0.0219(3) Uani 1 1 d . . . F17 F -0.38175(7) 0.12024(12) 0.15008(5) 0.0310(3) Uani 1 1 d . . . F18 F -0.37635(7) -0.06965(11) 0.19076(5) 0.0294(3) Uani 1 1 d . . . F19 F -0.24259(8) -0.13225(10) 0.23995(4) 0.0219(3) Uani 1 1 d . . . F20 F -0.11773(7) -0.00699(9) 0.25064(4) 0.0179(2) Uani 1 1 d . . . Cl1 Cl -0.28893(4) 0.71522(5) 0.075680(19) 0.03406(14) Uani 1 1 d . . . Cl2 Cl -0.24006(5) 0.93253(6) 0.08998(3) 0.04945(19) Uani 1 1 d . . . H100 H 0.4043(17) 0.5650(18) 0.0632(9) 0.047(9) Uiso 1 1 d D . . C200 C -0.28684(15) 0.82516(19) 0.11053(8) 0.0275(5) Uani 1 1 d . . . H20A H -0.3408 0.8449 0.1141 0.033 Uiso 1 1 calc R . . H20B H -0.2596 0.8066 0.1400 0.033 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 Ir1 0.00988(3) 0.01282(4) 0.01058(3) -0.00046(3) 0.00137(2) -0.00133(3) I1 0.01650(6) 0.02452(8) 0.02212(6) 0.00485(5) 0.00130(5) -0.00796(5) Fe1 0.01221(12) 0.01272(14) 0.01007(11) -0.00086(10) 0.00178(9) -0.00175(10) P1 0.0108(2) 0.0180(3) 0.0109(2) -0.00086(18) 0.00040(16) -0.00287(18) P2 0.0121(2) 0.0130(2) 0.0123(2) 0.00077(17) 0.00076(17) -0.00058(18) B1 0.0146(10) 0.0116(10) 0.0138(9) 0.0018(8) 0.0021(7) -0.0002(8) O1 0.0125(6) 0.0199(7) 0.0122(6) 0.0022(5) -0.0019(5) -0.0044(5) O2 0.0130(6) 0.0159(7) 0.0146(6) 0.0027(5) -0.0008(5) -0.0023(5) C1 0.0227(10) 0.0127(10) 0.0147(9) -0.0011(7) 0.0009(7) -0.0030(8) C2 0.0188(9) 0.0108(9) 0.0147(8) -0.0021(7) 0.0006(7) 0.0003(7) C3 0.0181(9) 0.0147(10) 0.0131(8) -0.0019(7) 0.0019(7) 0.0003(7) C4 0.0181(9) 0.0145(10) 0.0127(8) -0.0035(7) 0.0013(7) -0.0032(7) C5 0.0212(10) 0.0129(10) 0.0146(9) -0.0012(7) 0.0029(7) -0.0053(8) C6 0.0285(11) 0.0170(11) 0.0167(9) 0.0034(8) -0.0008(8) -0.0021(8) C7 0.0352(13) 0.0284(13) 0.0186(10) 0.0067(9) 0.0012(9) -0.0125(10) C8 0.0593(18) 0.0159(12) 0.0293(12) 0.0043(9) -0.0007(12) 0.0012(11) C9 0.0259(11) 0.0276(12) 0.0182(10) 0.0034(9) -0.0028(8) 0.0030(9) C10 0.0188(10) 0.0185(11) 0.0215(10) -0.0006(8) 0.0041(8) 0.0040(8) C11 0.0352(13) 0.0203(12) 0.0346(13) -0.0041(10) 0.0113(10) 0.0068(10) C12 0.0206(11) 0.0331(14) 0.0288(11) 0.0063(10) 0.0000(9) 0.0055(10) C13 0.0156(9) 0.0231(11) 0.0228(10) -0.0004(8) 0.0046(8) 0.0020(8) C14 0.0187(10) 0.0213(11) 0.0121(8) -0.0031(7) 0.0013(7) -0.0050(8) C15 0.0275(12) 0.0282(12) 0.0205(10) -0.0097(9) -0.0012(9) -0.0075(9) C16 0.0169(10) 0.0309(12) 0.0208(10) -0.0054(9) 0.0017(8) -0.0073(9) C17 0.0190(10) 0.0300(12) 0.0166(9) 0.0009(9) -0.0011(8) -0.0022(9) C20 0.0148(9) 0.0154(10) 0.0115(8) -0.0029(7) 0.0009(7) -0.0019(7) C21 0.0182(9) 0.0145(10) 0.0115(8) -0.0020(7) 0.0036(7) -0.0024(7) C22 0.0141(9) 0.0175(10) 0.0160(9) -0.0047(7) 0.0070(7) -0.0041(7) C23 0.0116(8) 0.0163(10) 0.0172(9) -0.0031(7) 0.0028(7) -0.0011(7) C24 0.0148(9) 0.0114(9) 0.0123(8) -0.0013(7) 0.0011(7) 0.0010(7) C25 0.0129(8) 0.0125(9) 0.0103(8) -0.0021(7) 0.0027(6) -0.0001(7) C26 0.0127(9) 0.0226(11) 0.0160(9) 0.0029(8) -0.0005(7) 0.0001(8) C27 0.0208(11) 0.0333(13) 0.0243(11) 0.0098(10) -0.0031(8) 0.0015(9) C28 0.0166(10) 0.0284(12) 0.0214(10) 0.0001(9) 0.0033(8) 0.0057(9) C29 0.0146(9) 0.0323(13) 0.0226(10) 0.0028(9) -0.0008(8) -0.0030(9) C30 0.0153(9) 0.0258(12) 0.0162(9) -0.0073(8) 0.0039(7) -0.0058(8) C31 0.0262(12) 0.0467(16) 0.0151(9) -0.0052(10) 0.0016(8) -0.0076(11) C32 0.0172(10) 0.0353(14) 0.0245(11) -0.0116(10) 0.0050(8) -0.0028(9) C33 0.0312(12) 0.0260(13) 0.0305(12) -0.0119(10) 0.0112(10) -0.0090(10) C34 0.0188(9) 0.0170(10) 0.0122(8) 0.0007(7) 0.0022(7) 0.0003(8) C35 0.0379(13) 0.0214(12) 0.0159(9) -0.0015(8) 0.0050(9) 0.0076(10) C36 0.0246(11) 0.0320(13) 0.0156(9) -0.0014(9) -0.0029(8) -0.0016(9) C37 0.0271(11) 0.0285(13) 0.0182(10) 0.0009(9) 0.0058(8) -0.0059(9) C38 0.0164(9) 0.0162(10) 0.0213(10) -0.0009(8) 0.0012(7) 0.0015(8) C39 0.0212(11) 0.0264(12) 0.0285(11) -0.0104(9) 0.0018(9) 0.0031(9) C40 0.0166(10) 0.0259(12) 0.0269(11) 0.0001(9) -0.0016(8) 0.0047(9) C41 0.0269(12) 0.0160(11) 0.0470(15) 0.0055(10) 0.0072(10) 0.0016(9) C100 0.0148(9) 0.0119(9) 0.0149(8) 0.0013(7) 0.0020(7) -0.0013(7) C101 0.0158(9) 0.0138(10) 0.0163(9) 0.0012(7) 0.0000(7) -0.0016(7) C102 0.0148(9) 0.0126(10) 0.0264(10) 0.0007(8) 0.0039(8) 0.0013(7) C103 0.0243(10) 0.0139(10) 0.0223(10) -0.0034(8) 0.0111(8) 0.0002(8) C104 0.0255(10) 0.0169(10) 0.0155(9) 0.0008(7) 0.0051(8) -0.0010(8) C105 0.0168(9) 0.0119(10) 0.0173(9) 0.0018(7) 0.0011(7) 0.0018(7) C106 0.0142(9) 0.0127(9) 0.0141(8) -0.0003(7) -0.0006(7) -0.0008(7) C107 0.0187(9) 0.0147(10) 0.0136(8) -0.0001(7) 0.0008(7) 0.0005(7) C108 0.0226(10) 0.0170(10) 0.0167(9) 0.0032(8) -0.0002(8) -0.0068(8) C109 0.0234(10) 0.0105(10) 0.0250(10) 0.0018(8) -0.0088(8) -0.0015(8) C110 0.0166(9) 0.0156(10) 0.0235(10) -0.0054(8) -0.0030(8) 0.0040(8) C111 0.0145(9) 0.0157(10) 0.0163(9) -0.0004(7) 0.0000(7) -0.0005(7) C112 0.0138(9) 0.0116(9) 0.0133(8) 0.0016(7) 0.0008(7) 0.0010(7) C113 0.0154(9) 0.0123(9) 0.0120(8) 0.0026(7) 0.0046(7) -0.0004(7) C114 0.0137(9) 0.0141(10) 0.0173(9) 0.0005(7) -0.0002(7) -0.0021(7) C115 0.0221(10) 0.0134(10) 0.0126(8) -0.0010(7) -0.0006(7) 0.0000(8) C116 0.0205(10) 0.0138(10) 0.0137(8) 0.0020(7) 0.0058(7) 0.0001(7) C117 0.0115(8) 0.0131(9) 0.0175(9) 0.0012(7) 0.0027(7) -0.0007(7) C118 0.0142(9) 0.0160(10) 0.0132(8) -0.0004(7) 0.0028(7) 0.0007(7) C119 0.0174(9) 0.0161(10) 0.0170(9) -0.0002(7) 0.0010(7) 0.0004(8) C120 0.0116(9) 0.0286(12) 0.0211(10) -0.0034(9) -0.0011(7) -0.0001(8) C121 0.0164(9) 0.0236(11) 0.0214(10) -0.0060(8) 0.0055(8) -0.0076(8) C122 0.0234(10) 0.0156(10) 0.0155(9) -0.0019(7) 0.0079(7) -0.0030(8) C123 0.0156(9) 0.0161(10) 0.0132(8) 0.0000(7) 0.0022(7) 0.0001(7) F1 0.0209(6) 0.0207(7) 0.0177(6) 0.0006(5) -0.0030(5) 0.0050(5) F2 0.0182(6) 0.0195(7) 0.0340(7) 0.0000(5) 0.0024(5) 0.0067(5) F3 0.0338(7) 0.0253(7) 0.0313(7) -0.0053(6) 0.0161(6) 0.0078(6) F4 0.0425(8) 0.0274(8) 0.0143(6) -0.0025(5) 0.0041(5) 0.0053(6) F5 0.0242(6) 0.0208(7) 0.0167(6) 0.0013(5) -0.0020(5) 0.0071(5) F6 0.0241(6) 0.0186(6) 0.0203(6) 0.0009(5) 0.0100(5) 0.0002(5) F7 0.0370(8) 0.0199(7) 0.0245(6) 0.0077(5) 0.0056(6) -0.0086(6) F8 0.0321(7) 0.0120(6) 0.0437(8) 0.0074(6) -0.0082(6) -0.0005(6) F9 0.0222(7) 0.0198(7) 0.0422(8) -0.0057(6) 0.0017(6) 0.0089(5) F10 0.0186(6) 0.0220(7) 0.0225(6) -0.0007(5) 0.0074(5) 0.0020(5) F11 0.0174(6) 0.0226(7) 0.0140(5) 0.0012(5) 0.0053(4) -0.0051(5) F12 0.0155(6) 0.0230(7) 0.0208(6) 0.0019(5) -0.0002(5) -0.0078(5) F13 0.0269(7) 0.0241(7) 0.0125(5) -0.0014(5) -0.0014(5) -0.0050(5) F14 0.0277(7) 0.0256(7) 0.0146(5) -0.0007(5) 0.0100(5) -0.0053(5) F15 0.0132(5) 0.0233(7) 0.0189(6) -0.0003(5) 0.0053(4) -0.0040(5) F16 0.0197(6) 0.0198(7) 0.0242(6) 0.0059(5) -0.0048(5) 0.0008(5) F17 0.0147(6) 0.0393(8) 0.0359(7) 0.0015(6) -0.0088(5) -0.0021(6) F18 0.0199(6) 0.0307(8) 0.0384(8) -0.0066(6) 0.0061(6) -0.0130(6) F19 0.0313(7) 0.0148(6) 0.0215(6) -0.0001(5) 0.0104(5) -0.0057(5) F20 0.0197(6) 0.0151(6) 0.0180(5) 0.0031(4) -0.0010(4) 0.0014(5) Cl1 0.0362(3) 0.0414(4) 0.0243(3) -0.0112(2) 0.0030(2) 0.0031(3) Cl2 0.0633(5) 0.0358(4) 0.0542(4) 0.0109(3) 0.0262(4) -0.0023(3) C200 0.0319(12) 0.0306(13) 0.0210(10) -0.0034(9) 0.0070(9) -0.0048(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 C25 1.9972(19) . ? Ir1 P2 2.3029(5) . ? Ir1 P1 2.3059(5) . ? Ir1 I1 2.68792(15) . ? Ir1 H100 1.504(17) . ? Fe1 C5 2.047(2) . ? Fe1 C22 2.0524(19) . ? Fe1 C3 2.0771(19) . ? Fe1 C21 2.0882(18) . ? Fe1 C23 2.092(2) . ? Fe1 C1 2.094(2) . ? Fe1 C4 2.1025(19) . ? Fe1 C2 2.135(2) . ? Fe1 C24 2.1878(19) . ? Fe1 C20 2.2037(19) . ? Fe1 C25 2.3475(19) . ? P1 O1 1.6786(15) . ? P1 C26 1.860(2) . ? P1 C30 1.875(2) . ? P2 O2 1.6767(14) . ? P2 C34 1.851(2) . ? P2 C38 1.862(2) . ? B1 C106 1.649(3) . ? B1 C112 1.654(3) . ? B1 C118 1.658(3) . ? B1 C100 1.659(3) . ? O1 C20 1.386(2) . ? O2 C24 1.374(2) . ? C1 C5 1.437(3) . ? C1 C2 1.456(3) . ? C1 C6 1.548(3) . ? C2 C3 1.441(3) . ? C2 C10 1.533(3) . ? C3 C4 1.415(3) . ? C3 H3 0.9500 . ? C4 C5 1.423(3) . ? C4 C14 1.517(3) . ? C5 H5 0.9500 . ? C6 C7 1.541(3) . ? C6 C9 1.545(3) . ? C6 C8 1.546(3) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C12 1.528(3) . ? C10 C13 1.541(3) . ? C10 C11 1.545(3) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C16 1.534(3) . ? C14 C17 1.537(3) . ? C14 C15 1.546(3) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C20 C21 1.409(3) . ? C20 C25 1.411(3) . ? C21 C22 1.413(3) . ? C21 H21 0.9500 . ? C22 C23 1.417(3) . ? C22 H22 0.9500 . ? C23 C24 1.411(3) . ? C23 H23 0.9500 . ? C24 C25 1.413(3) . ? C26 C29 1.535(3) . ? C26 C28 1.539(3) . ? C26 C27 1.540(3) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C33 1.531(3) . ? C30 C31 1.535(3) . ? C30 C32 1.536(3) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C35 1.532(3) . ? C34 C37 1.532(3) . ? C34 C36 1.533(3) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C41 1.529(3) . ? C38 C40 1.537(3) . ? C38 C39 1.544(3) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C100 C105 1.392(3) . ? C100 C101 1.392(3) . ? C101 F1 1.351(2) . ? C101 C102 1.381(3) . ? C102 F2 1.348(2) . ? C102 C103 1.379(3) . ? C103 F3 1.349(2) . ? C103 C104 1.377(3) . ? C104 F4 1.345(2) . ? C104 C105 1.377(3) . ? C105 F5 1.358(2) . ? C106 C107 1.392(3) . ? C106 C111 1.395(3) . ? C107 F6 1.356(2) . ? C107 C108 1.388(3) . ? C108 F7 1.350(2) . ? C108 C109 1.371(3) . ? C109 F8 1.344(2) . ? C109 C110 1.382(3) . ? C110 F9 1.352(2) . ? C110 C111 1.370(3) . ? C111 F10 1.352(2) . ? C112 C117 1.389(3) . ? C112 C113 1.395(3) . ? C113 F11 1.354(2) . ? C113 C114 1.376(3) . ? C114 F12 1.346(2) . ? C114 C115 1.384(3) . ? C115 F13 1.343(2) . ? C115 C116 1.371(3) . ? C116 F14 1.351(2) . ? C116 C117 1.387(3) . ? C117 F15 1.354(2) . ? C118 C123 1.393(3) . ? C118 C119 1.394(3) . ? C119 F16 1.353(2) . ? C119 C120 1.388(3) . ? C120 F17 1.347(2) . ? C120 C121 1.367(3) . ? C121 F18 1.350(2) . ? C121 C122 1.380(3) . ? C122 F19 1.349(2) . ? C122 C123 1.383(3) . ? C123 F20 1.352(2) . ? Cl1 C200 1.766(2) . ? Cl2 C200 1.756(3) . ? C200 H20A 0.9900 . ? C200 H20B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C25 Ir1 P2 80.71(5) . . ? C25 Ir1 P1 80.09(5) . . ? P2 Ir1 P1 159.534(18) . . ? C25 Ir1 I1 175.64(5) . . ? P2 Ir1 I1 99.384(13) . . ? P1 Ir1 I1 99.219(13) . . ? C25 Ir1 H100 83.2(12) . . ? P2 Ir1 H100 91.2(11) . . ? P1 Ir1 H100 93.5(11) . . ? I1 Ir1 H100 101.2(12) . . ? C5 Fe1 C22 94.23(8) . . ? C5 Fe1 C3 66.49(8) . . ? C22 Fe1 C3 150.08(8) . . ? C5 Fe1 C21 109.01(8) . . ? C22 Fe1 C21 39.88(7) . . ? C3 Fe1 C21 165.99(8) . . ? C5 Fe1 C23 107.72(8) . . ? C22 Fe1 C23 39.97(8) . . ? C3 Fe1 C23 121.95(8) . . ? C21 Fe1 C23 71.91(8) . . ? C5 Fe1 C1 40.58(8) . . ? C22 Fe1 C1 113.21(8) . . ? C3 Fe1 C1 67.50(8) . . ? C21 Fe1 C1 100.20(8) . . ? C23 Fe1 C1 144.39(8) . . ? C5 Fe1 C4 40.09(7) . . ? C22 Fe1 C4 111.18(8) . . ? C3 Fe1 C4 39.57(8) . . ? C21 Fe1 C4 143.78(8) . . ? C23 Fe1 C4 97.18(8) . . ? C1 Fe1 C4 68.30(8) . . ? C5 Fe1 C2 67.16(8) . . ? C22 Fe1 C2 153.21(8) . . ? C3 Fe1 C2 39.98(7) . . ? C21 Fe1 C2 126.11(8) . . ? C23 Fe1 C2 161.91(7) . . ? C1 Fe1 C2 40.27(8) . . ? C4 Fe1 C2 67.45(8) . . ? C5 Fe1 C24 140.88(8) . . ? C22 Fe1 C24 69.88(8) . . ? C3 Fe1 C24 110.10(7) . . ? C21 Fe1 C24 81.93(7) . . ? C23 Fe1 C24 38.43(7) . . ? C1 Fe1 C24 176.89(8) . . ? C4 Fe1 C24 111.28(7) . . ? C2 Fe1 C24 136.61(7) . . ? C5 Fe1 C20 142.61(7) . . ? C22 Fe1 C20 69.58(7) . . ? C3 Fe1 C20 139.27(8) . . ? C21 Fe1 C20 38.22(7) . . ? C23 Fe1 C20 81.77(7) . . ? C1 Fe1 C20 113.96(7) . . ? C4 Fe1 C20 177.29(8) . . ? C2 Fe1 C20 113.14(7) . . ? C24 Fe1 C20 66.38(7) . . ? C5 Fe1 C25 174.57(7) . . ? C22 Fe1 C25 80.41(7) . . ? C3 Fe1 C25 118.00(7) . . ? C21 Fe1 C25 67.39(7) . . ? C23 Fe1 C25 67.53(7) . . ? C1 Fe1 C25 142.81(7) . . ? C4 Fe1 C25 141.35(7) . . ? C2 Fe1 C25 118.18(7) . . ? C24 Fe1 C25 36.08(6) . . ? C20 Fe1 C25 35.95(7) . . ? O1 P1 C26 102.14(8) . . ? O1 P1 C30 100.50(8) . . ? C26 P1 C30 111.59(9) . . ? O1 P1 Ir1 102.81(5) . . ? C26 P1 Ir1 122.13(6) . . ? C30 P1 Ir1 113.85(7) . . ? O2 P2 C34 100.29(8) . . ? O2 P2 C38 100.03(9) . . ? C34 P2 C38 114.91(9) . . ? O2 P2 Ir1 103.25(5) . . ? C34 P2 Ir1 123.48(7) . . ? C38 P2 Ir1 110.43(7) . . ? C106 B1 C112 102.13(15) . . ? C106 B1 C118 112.33(16) . . ? C112 B1 C118 115.02(16) . . ? C106 B1 C100 113.10(16) . . ? C112 B1 C100 113.09(16) . . ? C118 B1 C100 101.66(15) . . ? C20 O1 P1 113.70(12) . . ? C24 O2 P2 115.63(12) . . ? C5 C1 C2 106.25(17) . . ? C5 C1 C6 119.57(18) . . ? C2 C1 C6 133.71(19) . . ? C5 C1 Fe1 67.97(11) . . ? C2 C1 Fe1 71.37(11) . . ? C6 C1 Fe1 130.59(14) . . ? C3 C2 C1 106.22(17) . . ? C3 C2 C10 117.84(17) . . ? C1 C2 C10 134.65(18) . . ? C3 C2 Fe1 67.86(11) . . ? C1 C2 Fe1 68.35(11) . . ? C10 C2 Fe1 137.53(14) . . ? C4 C3 C2 110.92(17) . . ? C4 C3 Fe1 71.18(11) . . ? C2 C3 Fe1 72.15(11) . . ? C4 C3 H3 124.5 . . ? C2 C3 H3 124.5 . . ? Fe1 C3 H3 123.7 . . ? C3 C4 C5 105.62(17) . . ? C3 C4 C14 126.94(17) . . ? C5 C4 C14 126.61(18) . . ? C3 C4 Fe1 69.25(11) . . ? C5 C4 Fe1 67.86(11) . . ? C14 C4 Fe1 135.12(15) . . ? C4 C5 C1 110.88(18) . . ? C4 C5 Fe1 72.05(11) . . ? C1 C5 Fe1 71.45(11) . . ? C4 C5 H5 124.6 . . ? C1 C5 H5 124.6 . . ? Fe1 C5 H5 123.5 . . ? C7 C6 C9 107.12(18) . . ? C7 C6 C8 106.8(2) . . ? C9 C6 C8 109.68(19) . . ? C7 C6 C1 109.83(18) . . ? C9 C6 C1 115.66(18) . . ? C8 C6 C1 107.46(18) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C12 C10 C2 115.87(18) . . ? C12 C10 C13 108.09(18) . . ? C2 C10 C13 109.78(17) . . ? C12 C10 C11 108.85(19) . . ? C2 C10 C11 106.18(18) . . ? C13 C10 C11 107.81(18) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C10 C13 H13A 109.5 . . ? C10 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C10 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C4 C14 C16 111.84(16) . . ? C4 C14 C17 111.90(17) . . ? C16 C14 C17 110.36(18) . . ? C4 C14 C15 105.46(17) . . ? C16 C14 C15 108.14(18) . . ? C17 C14 C15 108.91(17) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O1 C20 C21 120.11(16) . . ? O1 C20 C25 117.28(16) . . ? C21 C20 C25 122.30(17) . . ? O1 C20 Fe1 135.45(14) . . ? C21 C20 Fe1 66.45(10) . . ? C25 C20 Fe1 77.59(11) . . ? C20 C21 C22 119.03(17) . . ? C20 C21 Fe1 75.33(11) . . ? C22 C21 Fe1 68.70(11) . . ? C20 C21 H21 120.5 . . ? C22 C21 H21 120.5 . . ? Fe1 C21 H21 127.4 . . ? C21 C22 C23 120.32(17) . . ? C21 C22 Fe1 71.42(11) . . ? C23 C22 Fe1 71.52(11) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? Fe1 C22 H22 129.7 . . ? C24 C23 C22 118.51(17) . . ? C24 C23 Fe1 74.46(11) . . ? C22 C23 Fe1 68.51(11) . . ? C24 C23 H23 120.7 . . ? C22 C23 H23 120.7 . . ? Fe1 C23 H23 128.3 . . ? O2 C24 C23 119.22(16) . . ? O2 C24 C25 118.01(17) . . ? C23 C24 C25 122.55(17) . . ? O2 C24 Fe1 133.05(13) . . ? C23 C24 Fe1 67.11(11) . . ? C25 C24 Fe1 78.13(11) . . ? C20 C25 C24 116.70(17) . . ? C20 C25 Ir1 121.49(13) . . ? C24 C25 Ir1 120.97(14) . . ? C20 C25 Fe1 66.46(11) . . ? C24 C25 Fe1 65.79(11) . . ? Ir1 C25 Fe1 149.32(9) . . ? C29 C26 C28 107.55(17) . . ? C29 C26 C27 110.97(17) . . ? C28 C26 C27 108.76(19) . . ? C29 C26 P1 109.04(15) . . ? C28 C26 P1 107.18(13) . . ? C27 C26 P1 113.12(15) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C33 C30 C31 110.30(18) . . ? C33 C30 C32 108.3(2) . . ? C31 C30 C32 107.08(18) . . ? C33 C30 P1 110.81(14) . . ? C31 C30 P1 113.37(16) . . ? C32 C30 P1 106.71(14) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C30 C33 H33A 109.5 . . ? C30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C35 C34 C37 108.84(18) . . ? C35 C34 C36 109.16(18) . . ? C37 C34 C36 110.65(17) . . ? C35 C34 P2 105.00(13) . . ? C37 C34 P2 110.15(14) . . ? C36 C34 P2 112.83(15) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C34 C37 H37A 109.5 . . ? C34 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C34 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C41 C38 C40 109.50(18) . . ? C41 C38 C39 109.48(19) . . ? C40 C38 C39 108.28(18) . . ? C41 C38 P2 111.73(15) . . ? C40 C38 P2 113.41(15) . . ? C39 C38 P2 104.21(14) . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C38 C40 H40A 109.5 . . ? C38 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C38 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C38 C41 H41A 109.5 . . ? C38 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C38 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C105 C100 C101 113.21(18) . . ? C105 C100 B1 119.49(17) . . ? C101 C100 B1 127.13(17) . . ? F1 C101 C102 115.01(17) . . ? F1 C101 C100 121.10(18) . . ? C102 C101 C100 123.89(18) . . ? F2 C102 C103 119.62(18) . . ? F2 C102 C101 120.61(18) . . ? C103 C102 C101 119.76(19) . . ? F3 C103 C104 120.46(19) . . ? F3 C103 C102 120.39(19) . . ? C104 C103 C102 119.14(19) . . ? F4 C104 C103 119.82(19) . . ? F4 C104 C105 121.27(19) . . ? C103 C104 C105 118.90(18) . . ? F5 C105 C104 115.69(17) . . ? F5 C105 C100 119.28(17) . . ? C104 C105 C100 125.02(18) . . ? C107 C106 C111 113.19(18) . . ? C107 C106 B1 127.79(18) . . ? C111 C106 B1 118.90(17) . . ? F6 C107 C108 115.14(18) . . ? F6 C107 C106 120.92(18) . . ? C108 C107 C106 123.93(19) . . ? F7 C108 C109 120.20(19) . . ? F7 C108 C107 120.2(2) . . ? C109 C108 C107 119.63(19) . . ? F8 C109 C108 120.7(2) . . ? F8 C109 C110 120.3(2) . . ? C108 C109 C110 119.01(19) . . ? F9 C110 C111 121.0(2) . . ? F9 C110 C109 119.57(19) . . ? C111 C110 C109 119.4(2) . . ? F10 C111 C110 116.19(18) . . ? F10 C111 C106 119.13(18) . . ? C110 C111 C106 124.64(19) . . ? C117 C112 C113 113.04(17) . . ? C117 C112 B1 127.73(17) . . ? C113 C112 B1 118.97(16) . . ? F11 C113 C114 116.04(17) . . ? F11 C113 C112 119.21(16) . . ? C114 C113 C112 124.73(18) . . ? F12 C114 C113 121.69(17) . . ? F12 C114 C115 118.91(17) . . ? C113 C114 C115 119.39(18) . . ? F13 C115 C116 120.74(18) . . ? F13 C115 C114 120.51(18) . . ? C116 C115 C114 118.74(18) . . ? F14 C116 C115 119.56(17) . . ? F14 C116 C117 120.62(18) . . ? C115 C116 C117 119.82(18) . . ? F15 C117 C116 114.90(17) . . ? F15 C117 C112 120.87(17) . . ? C116 C117 C112 124.23(18) . . ? C123 C118 C119 113.15(18) . . ? C123 C118 B1 119.21(17) . . ? C119 C118 B1 127.16(18) . . ? F16 C119 C120 114.33(17) . . ? F16 C119 C118 121.53(18) . . ? C120 C119 C118 124.13(19) . . ? F17 C120 C121 120.03(19) . . ? F17 C120 C119 120.3(2) . . ? C121 C120 C119 119.68(19) . . ? F18 C121 C120 120.78(19) . . ? F18 C121 C122 120.0(2) . . ? C120 C121 C122 119.20(19) . . ? F19 C122 C121 119.36(18) . . ? F19 C122 C123 121.30(18) . . ? C121 C122 C123 119.34(19) . . ? F20 C123 C122 116.25(18) . . ? F20 C123 C118 119.29(17) . . ? C122 C123 C118 124.46(18) . . ? Cl2 C200 Cl1 112.62(13) . . ? Cl2 C200 H20A 109.1 . . ? Cl1 C200 H20A 109.1 . . ? Cl2 C200 H20B 109.1 . . ? Cl1 C200 H20B 109.1 . . ? H20A C200 H20B 107.8 . . ? 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 C25 Ir1 P1 O1 12.28(8) . . . . ? P2 Ir1 P1 O1 32.78(8) . . . . ? I1 Ir1 P1 O1 -172.08(5) . . . . ? C25 Ir1 P1 C26 125.70(10) . . . . ? P2 Ir1 P1 C26 146.20(9) . . . . ? I1 Ir1 P1 C26 -58.66(8) . . . . ? C25 Ir1 P1 C30 -95.47(9) . . . . ? P2 Ir1 P1 C30 -74.97(9) . . . . ? I1 Ir1 P1 C30 80.17(7) . . . . ? C25 Ir1 P2 O2 -0.75(8) . . . . ? P1 Ir1 P2 O2 -21.21(8) . . . . ? I1 Ir1 P2 O2 -176.34(5) . . . . ? C25 Ir1 P2 C34 -112.83(10) . . . . ? P1 Ir1 P2 C34 -133.29(9) . . . . ? I1 Ir1 P2 C34 71.59(8) . . . . ? C25 Ir1 P2 C38 105.43(9) . . . . ? P1 Ir1 P2 C38 84.97(9) . . . . ? I1 Ir1 P2 C38 -70.16(7) . . . . ? C26 P1 O1 C20 -149.43(13) . . . . ? C30 P1 O1 C20 95.56(14) . . . . ? Ir1 P1 O1 C20 -22.08(13) . . . . ? C34 P2 O2 C24 135.84(14) . . . . ? C38 P2 O2 C24 -106.33(14) . . . . ? Ir1 P2 O2 C24 7.61(14) . . . . ? C22 Fe1 C1 C5 67.84(13) . . . . ? C3 Fe1 C1 C5 -79.63(12) . . . . ? C21 Fe1 C1 C5 107.38(12) . . . . ? C23 Fe1 C1 C5 34.28(18) . . . . ? C4 Fe1 C1 C5 -36.78(11) . . . . ? C2 Fe1 C1 C5 -117.06(16) . . . . ? C20 Fe1 C1 C5 144.85(11) . . . . ? C25 Fe1 C1 C5 173.23(11) . . . . ? C5 Fe1 C1 C2 117.06(16) . . . . ? C22 Fe1 C1 C2 -175.09(11) . . . . ? C3 Fe1 C1 C2 37.44(11) . . . . ? C21 Fe1 C1 C2 -135.56(11) . . . . ? C23 Fe1 C1 C2 151.34(13) . . . . ? C4 Fe1 C1 C2 80.29(12) . . . . ? C20 Fe1 C1 C2 -98.08(12) . . . . ? C25 Fe1 C1 C2 -69.71(15) . . . . ? C5 Fe1 C1 C6 -110.8(2) . . . . ? C22 Fe1 C1 C6 -42.9(2) . . . . ? C3 Fe1 C1 C6 169.6(2) . . . . ? C21 Fe1 C1 C6 -3.4(2) . . . . ? C23 Fe1 C1 C6 -76.5(2) . . . . ? C4 Fe1 C1 C6 -147.5(2) . . . . ? C2 Fe1 C1 C6 132.2(2) . . . . ? C20 Fe1 C1 C6 34.1(2) . . . . ? C25 Fe1 C1 C6 62.5(2) . . . . ? C5 C1 C2 C3 1.8(2) . . . . ? C6 C1 C2 C3 173.6(2) . . . . ? Fe1 C1 C2 C3 -57.47(13) . . . . ? C5 C1 C2 C10 -164.4(2) . . . . ? C6 C1 C2 C10 7.5(4) . . . . ? Fe1 C1 C2 C10 136.3(2) . . . . ? C5 C1 C2 Fe1 59.29(13) . . . . ? C6 C1 C2 Fe1 -128.9(2) . . . . ? C5 Fe1 C2 C3 80.13(12) . . . . ? C22 Fe1 C2 C3 129.12(17) . . . . ? C21 Fe1 C2 C3 177.61(11) . . . . ? C23 Fe1 C2 C3 3.2(3) . . . . ? C1 Fe1 C2 C3 119.07(16) . . . . ? C4 Fe1 C2 C3 36.51(12) . . . . ? C24 Fe1 C2 C3 -61.13(15) . . . . ? C20 Fe1 C2 C3 -140.62(12) . . . . ? C25 Fe1 C2 C3 -100.96(12) . . . . ? C5 Fe1 C2 C1 -38.95(11) . . . . ? C22 Fe1 C2 C1 10.0(2) . . . . ? C3 Fe1 C2 C1 -119.07(16) . . . . ? C21 Fe1 C2 C1 58.54(14) . . . . ? C23 Fe1 C2 C1 -115.9(2) . . . . ? C4 Fe1 C2 C1 -82.57(12) . . . . ? C24 Fe1 C2 C1 179.80(11) . . . . ? C20 Fe1 C2 C1 100.30(12) . . . . ? C25 Fe1 C2 C1 139.97(11) . . . . ? C5 Fe1 C2 C10 -172.3(2) . . . . ? C22 Fe1 C2 C10 -123.3(2) . . . . ? C3 Fe1 C2 C10 107.6(2) . . . . ? C21 Fe1 C2 C10 -74.8(2) . . . . ? C23 Fe1 C2 C10 110.7(3) . . . . ? C1 Fe1 C2 C10 -133.3(2) . . . . ? C4 Fe1 C2 C10 144.1(2) . . . . ? C24 Fe1 C2 C10 46.5(2) . . . . ? C20 Fe1 C2 C10 -33.0(2) . . . . ? C25 Fe1 C2 C10 6.6(2) . . . . ? C1 C2 C3 C4 -3.1(2) . . . . ? C10 C2 C3 C4 165.78(18) . . . . ? Fe1 C2 C3 C4 -60.93(14) . . . . ? C1 C2 C3 Fe1 57.78(13) . . . . ? C10 C2 C3 Fe1 -133.29(17) . . . . ? C5 Fe1 C3 C4 38.44(12) . . . . ? C22 Fe1 C3 C4 -15.1(2) . . . . ? C21 Fe1 C3 C4 112.4(3) . . . . ? C23 Fe1 C3 C4 -58.45(14) . . . . ? C1 Fe1 C3 C4 82.70(13) . . . . ? C2 Fe1 C3 C4 120.40(17) . . . . ? C24 Fe1 C3 C4 -99.43(12) . . . . ? C20 Fe1 C3 C4 -176.20(12) . . . . ? C25 Fe1 C3 C4 -138.16(11) . . . . ? C5 Fe1 C3 C2 -81.96(13) . . . . ? C22 Fe1 C3 C2 -135.49(16) . . . . ? C21 Fe1 C3 C2 -8.0(4) . . . . ? C23 Fe1 C3 C2 -178.85(11) . . . . ? C1 Fe1 C3 C2 -37.70(12) . . . . ? C4 Fe1 C3 C2 -120.40(17) . . . . ? C24 Fe1 C3 C2 140.17(11) . . . . ? C20 Fe1 C3 C2 63.40(16) . . . . ? C25 Fe1 C3 C2 101.44(12) . . . . ? C2 C3 C4 C5 3.1(2) . . . . ? Fe1 C3 C4 C5 -58.37(13) . . . . ? C2 C3 C4 C14 -166.95(19) . . . . ? Fe1 C3 C4 C14 131.5(2) . . . . ? C2 C3 C4 Fe1 61.52(14) . . . . ? C5 Fe1 C4 C3 -117.72(17) . . . . ? C22 Fe1 C4 C3 172.00(12) . . . . ? C21 Fe1 C4 C3 -157.74(13) . . . . ? C23 Fe1 C4 C3 133.21(12) . . . . ? C1 Fe1 C4 C3 -80.50(13) . . . . ? C2 Fe1 C4 C3 -36.88(12) . . . . ? C24 Fe1 C4 C3 96.18(12) . . . . ? C25 Fe1 C4 C3 70.55(16) . . . . ? C22 Fe1 C4 C5 -70.29(14) . . . . ? C3 Fe1 C4 C5 117.72(17) . . . . ? C21 Fe1 C4 C5 -40.02(19) . . . . ? C23 Fe1 C4 C5 -109.07(12) . . . . ? C1 Fe1 C4 C5 37.21(12) . . . . ? C2 Fe1 C4 C5 80.84(13) . . . . ? C24 Fe1 C4 C5 -146.10(12) . . . . ? C25 Fe1 C4 C5 -171.74(12) . . . . ? C5 Fe1 C4 C14 120.3(2) . . . . ? C22 Fe1 C4 C14 50.0(2) . . . . ? C3 Fe1 C4 C14 -122.0(2) . . . . ? C21 Fe1 C4 C14 80.2(2) . . . . ? C23 Fe1 C4 C14 11.2(2) . . . . ? C1 Fe1 C4 C14 157.5(2) . . . . ? C2 Fe1 C4 C14 -158.9(2) . . . . ? C24 Fe1 C4 C14 -25.8(2) . . . . ? C25 Fe1 C4 C14 -51.5(2) . . . . ? C3 C4 C5 C1 -1.9(2) . . . . ? C14 C4 C5 C1 168.19(19) . . . . ? Fe1 C4 C5 C1 -61.21(14) . . . . ? C3 C4 C5 Fe1 59.27(14) . . . . ? C14 C4 C5 Fe1 -130.6(2) . . . . ? C2 C1 C5 C4 0.1(2) . . . . ? C6 C1 C5 C4 -173.16(18) . . . . ? Fe1 C1 C5 C4 61.57(14) . . . . ? C2 C1 C5 Fe1 -61.52(13) . . . . ? C6 C1 C5 Fe1 125.27(18) . . . . ? C22 Fe1 C5 C4 118.33(12) . . . . ? C3 Fe1 C5 C4 -37.95(12) . . . . ? C21 Fe1 C5 C4 156.30(12) . . . . ? C23 Fe1 C5 C4 79.87(13) . . . . ? C1 Fe1 C5 C4 -120.26(17) . . . . ? C2 Fe1 C5 C4 -81.61(12) . . . . ? C24 Fe1 C5 C4 55.44(17) . . . . ? C20 Fe1 C5 C4 179.70(12) . . . . ? C22 Fe1 C5 C1 -121.40(12) . . . . ? C3 Fe1 C5 C1 82.31(12) . . . . ? C21 Fe1 C5 C1 -83.44(12) . . . . ? C23 Fe1 C5 C1 -159.86(11) . . . . ? C4 Fe1 C5 C1 120.26(17) . . . . ? C2 Fe1 C5 C1 38.65(11) . . . . ? C24 Fe1 C5 C1 175.71(12) . . . . ? C20 Fe1 C5 C1 -60.04(17) . . . . ? C5 C1 C6 C7 -14.4(3) . . . . ? C2 C1 C6 C7 174.6(2) . . . . ? Fe1 C1 C6 C7 70.9(2) . . . . ? C5 C1 C6 C9 -135.8(2) . . . . ? C2 C1 C6 C9 53.2(3) . . . . ? Fe1 C1 C6 C9 -50.5(3) . . . . ? C5 C1 C6 C8 101.3(2) . . . . ? C2 C1 C6 C8 -69.6(3) . . . . ? Fe1 C1 C6 C8 -173.35(17) . . . . ? C3 C2 C10 C12 162.85(19) . . . . ? C1 C2 C10 C12 -32.2(3) . . . . ? Fe1 C2 C10 C12 76.0(3) . . . . ? C3 C2 C10 C13 40.1(2) . . . . ? C1 C2 C10 C13 -154.9(2) . . . . ? Fe1 C2 C10 C13 -46.8(3) . . . . ? C3 C2 C10 C11 -76.2(2) . . . . ? C1 C2 C10 C11 88.8(3) . . . . ? Fe1 C2 C10 C11 -163.06(17) . . . . ? C3 C4 C14 C16 -164.1(2) . . . . ? C5 C4 C14 C16 27.8(3) . . . . ? Fe1 C4 C14 C16 -66.9(3) . . . . ? C3 C4 C14 C17 -39.7(3) . . . . ? C5 C4 C14 C17 152.2(2) . . . . ? Fe1 C4 C14 C17 57.6(3) . . . . ? C3 C4 C14 C15 78.5(2) . . . . ? C5 C4 C14 C15 -89.5(2) . . . . ? Fe1 C4 C14 C15 175.83(16) . . . . ? P1 O1 C20 C21 -150.59(15) . . . . ? P1 O1 C20 C25 23.1(2) . . . . ? P1 O1 C20 Fe1 123.39(16) . . . . ? C5 Fe1 C20 O1 72.3(2) . . . . ? C22 Fe1 C20 O1 141.4(2) . . . . ? C3 Fe1 C20 O1 -48.5(2) . . . . ? C21 Fe1 C20 O1 109.7(2) . . . . ? C23 Fe1 C20 O1 -179.17(19) . . . . ? C1 Fe1 C20 O1 34.3(2) . . . . ? C2 Fe1 C20 O1 -9.9(2) . . . . ? C24 Fe1 C20 O1 -142.4(2) . . . . ? C25 Fe1 C20 O1 -116.4(2) . . . . ? C5 Fe1 C20 C21 -37.37(18) . . . . ? C22 Fe1 C20 C21 31.69(12) . . . . ? C3 Fe1 C20 C21 -158.23(13) . . . . ? C23 Fe1 C20 C21 71.13(12) . . . . ? C1 Fe1 C20 C21 -75.45(13) . . . . ? C2 Fe1 C20 C21 -119.56(12) . . . . ? C24 Fe1 C20 C21 107.93(13) . . . . ? C25 Fe1 C20 C21 133.85(17) . . . . ? C5 Fe1 C20 C25 -171.22(13) . . . . ? C22 Fe1 C20 C25 -102.16(12) . . . . ? C3 Fe1 C20 C25 67.92(16) . . . . ? C21 Fe1 C20 C25 -133.85(17) . . . . ? C23 Fe1 C20 C25 -62.72(12) . . . . ? C1 Fe1 C20 C25 150.70(11) . . . . ? C2 Fe1 C20 C25 106.59(12) . . . . ? C24 Fe1 C20 C25 -25.92(11) . . . . ? O1 C20 C21 C22 174.86(17) . . . . ? C25 C20 C21 C22 1.5(3) . . . . ? Fe1 C20 C21 C22 -54.91(16) . . . . ? O1 C20 C21 Fe1 -130.23(17) . . . . ? C25 C20 C21 Fe1 56.43(18) . . . . ? C5 Fe1 C21 C20 157.06(12) . . . . ? C22 Fe1 C21 C20 -129.83(17) . . . . ? C3 Fe1 C21 C20 88.3(3) . . . . ? C23 Fe1 C21 C20 -99.87(13) . . . . ? C1 Fe1 C21 C20 116.01(12) . . . . ? C4 Fe1 C21 C20 -176.96(13) . . . . ? C2 Fe1 C21 C20 81.94(14) . . . . ? C24 Fe1 C21 C20 -61.69(12) . . . . ? C25 Fe1 C21 C20 -27.30(11) . . . . ? C5 Fe1 C21 C22 -73.11(13) . . . . ? C3 Fe1 C21 C22 -141.9(3) . . . . ? C23 Fe1 C21 C22 29.96(12) . . . . ? C1 Fe1 C21 C22 -114.16(12) . . . . ? C4 Fe1 C21 C22 -47.13(18) . . . . ? C2 Fe1 C21 C22 -148.23(12) . . . . ? C24 Fe1 C21 C22 68.14(12) . . . . ? C20 Fe1 C21 C22 129.83(17) . . . . ? C25 Fe1 C21 C22 102.53(13) . . . . ? C20 C21 C22 C23 3.9(3) . . . . ? Fe1 C21 C22 C23 -54.28(17) . . . . ? C20 C21 C22 Fe1 58.18(16) . . . . ? C5 Fe1 C22 C21 114.88(12) . . . . ? C3 Fe1 C22 C21 162.56(15) . . . . ? C23 Fe1 C22 C21 -132.36(17) . . . . ? C1 Fe1 C22 C21 77.71(13) . . . . ? C4 Fe1 C22 C21 152.32(11) . . . . ? C2 Fe1 C22 C21 70.7(2) . . . . ? C24 Fe1 C22 C21 -101.86(12) . . . . ? C20 Fe1 C22 C21 -30.46(11) . . . . ? C25 Fe1 C22 C21 -66.05(12) . . . . ? C5 Fe1 C22 C23 -112.76(12) . . . . ? C3 Fe1 C22 C23 -65.1(2) . . . . ? C21 Fe1 C22 C23 132.36(17) . . . . ? C1 Fe1 C22 C23 -149.93(11) . . . . ? C4 Fe1 C22 C23 -75.32(13) . . . . ? C2 Fe1 C22 C23 -156.97(15) . . . . ? C24 Fe1 C22 C23 30.50(11) . . . . ? C20 Fe1 C22 C23 101.90(12) . . . . ? C25 Fe1 C22 C23 66.31(11) . . . . ? C21 C22 C23 C24 -3.0(3) . . . . ? Fe1 C22 C23 C24 -57.21(16) . . . . ? C21 C22 C23 Fe1 54.23(17) . . . . ? C5 Fe1 C23 C24 -155.17(11) . . . . ? C22 Fe1 C23 C24 129.93(16) . . . . ? C3 Fe1 C23 C24 -82.28(13) . . . . ? C21 Fe1 C23 C24 100.04(12) . . . . ? C1 Fe1 C23 C24 -177.79(12) . . . . ? C4 Fe1 C23 C24 -115.45(11) . . . . ? C2 Fe1 C23 C24 -84.7(3) . . . . ? C20 Fe1 C23 C24 62.03(11) . . . . ? C25 Fe1 C23 C24 27.65(10) . . . . ? C5 Fe1 C23 C22 74.90(12) . . . . ? C3 Fe1 C23 C22 147.78(12) . . . . ? C21 Fe1 C23 C22 -29.90(11) . . . . ? C1 Fe1 C23 C22 52.27(17) . . . . ? C4 Fe1 C23 C22 114.61(12) . . . . ? C2 Fe1 C23 C22 145.4(2) . . . . ? C24 Fe1 C23 C22 -129.93(16) . . . . ? C20 Fe1 C23 C22 -67.91(12) . . . . ? C25 Fe1 C23 C22 -102.28(12) . . . . ? P2 O2 C24 C23 161.32(14) . . . . ? P2 O2 C24 C25 -13.4(2) . . . . ? P2 O2 C24 Fe1 -113.69(16) . . . . ? C22 C23 C24 O2 -177.91(17) . . . . ? Fe1 C23 C24 O2 127.80(17) . . . . ? C22 C23 C24 C25 -3.4(3) . . . . ? Fe1 C23 C24 C25 -57.70(17) . . . . ? C22 C23 C24 Fe1 54.28(16) . . . . ? C5 Fe1 C24 O2 -70.0(2) . . . . ? C22 Fe1 C24 O2 -141.0(2) . . . . ? C3 Fe1 C24 O2 7.1(2) . . . . ? C21 Fe1 C24 O2 179.72(19) . . . . ? C23 Fe1 C24 O2 -109.3(2) . . . . ? C4 Fe1 C24 O2 -35.3(2) . . . . ? C2 Fe1 C24 O2 43.9(2) . . . . ? C20 Fe1 C24 O2 143.2(2) . . . . ? C25 Fe1 C24 O2 117.4(2) . . . . ? C5 Fe1 C24 C23 39.34(17) . . . . ? C22 Fe1 C24 C23 -31.64(11) . . . . ? C3 Fe1 C24 C23 116.44(12) . . . . ? C21 Fe1 C24 C23 -70.97(11) . . . . ? C4 Fe1 C24 C23 74.03(12) . . . . ? C2 Fe1 C24 C23 153.25(12) . . . . ? C20 Fe1 C24 C23 -107.45(12) . . . . ? C25 Fe1 C24 C23 -133.28(16) . . . . ? C5 Fe1 C24 C25 172.61(12) . . . . ? C22 Fe1 C24 C25 101.63(12) . . . . ? C3 Fe1 C24 C25 -110.29(11) . . . . ? C21 Fe1 C24 C25 62.30(11) . . . . ? C23 Fe1 C24 C25 133.28(16) . . . . ? C4 Fe1 C24 C25 -152.69(11) . . . . ? C2 Fe1 C24 C25 -73.47(14) . . . . ? C20 Fe1 C24 C25 25.83(10) . . . . ? O1 C20 C25 C24 178.99(16) . . . . ? C21 C20 C25 C24 -7.5(3) . . . . ? Fe1 C20 C25 C24 43.96(16) . . . . ? O1 C20 C25 Ir1 -11.4(2) . . . . ? C21 C20 C25 Ir1 162.11(15) . . . . ? Fe1 C20 C25 Ir1 -146.43(13) . . . . ? O1 C20 C25 Fe1 135.03(17) . . . . ? C21 C20 C25 Fe1 -51.45(17) . . . . ? O2 C24 C25 C20 -176.96(17) . . . . ? C23 C24 C25 C20 8.5(3) . . . . ? Fe1 C24 C25 C20 -44.25(16) . . . . ? O2 C24 C25 Ir1 13.4(2) . . . . ? C23 C24 C25 Ir1 -161.19(15) . . . . ? Fe1 C24 C25 Ir1 146.08(12) . . . . ? O2 C24 C25 Fe1 -132.71(17) . . . . ? C23 C24 C25 Fe1 52.72(17) . . . . ? P2 Ir1 C25 C20 -175.40(16) . . . . ? P1 Ir1 C25 C20 -2.53(15) . . . . ? P2 Ir1 C25 C24 -6.23(14) . . . . ? P1 Ir1 C25 C24 166.64(15) . . . . ? P2 Ir1 C25 Fe1 88.01(17) . . . . ? P1 Ir1 C25 Fe1 -99.11(18) . . . . ? C22 Fe1 C25 C20 68.30(12) . . . . ? C3 Fe1 C25 C20 -136.78(12) . . . . ? C21 Fe1 C25 C20 28.90(11) . . . . ? C23 Fe1 C25 C20 107.84(12) . . . . ? C1 Fe1 C25 C20 -47.72(17) . . . . ? C4 Fe1 C25 C20 -179.65(13) . . . . ? C2 Fe1 C25 C20 -91.18(12) . . . . ? C24 Fe1 C25 C20 137.16(16) . . . . ? C22 Fe1 C25 C24 -68.86(11) . . . . ? C3 Fe1 C25 C24 86.06(12) . . . . ? C21 Fe1 C25 C24 -108.26(12) . . . . ? C23 Fe1 C25 C24 -29.32(11) . . . . ? C1 Fe1 C25 C24 175.12(12) . . . . ? C4 Fe1 C25 C24 43.19(16) . . . . ? C2 Fe1 C25 C24 131.66(11) . . . . ? C20 Fe1 C25 C24 -137.16(16) . . . . ? C22 Fe1 C25 Ir1 -179.21(19) . . . . ? C3 Fe1 C25 Ir1 -24.3(2) . . . . ? C21 Fe1 C25 Ir1 141.4(2) . . . . ? C23 Fe1 C25 Ir1 -139.7(2) . . . . ? C1 Fe1 C25 Ir1 64.8(2) . . . . ? C4 Fe1 C25 Ir1 -67.2(2) . . . . ? C2 Fe1 C25 Ir1 21.3(2) . . . . ? C24 Fe1 C25 Ir1 -110.4(2) . . . . ? C20 Fe1 C25 Ir1 112.5(2) . . . . ? O1 P1 C26 C29 -156.42(13) . . . . ? C30 P1 C26 C29 -49.82(17) . . . . ? Ir1 P1 C26 C29 89.82(14) . . . . ? O1 P1 C26 C28 87.44(15) . . . . ? C30 P1 C26 C28 -165.96(14) . . . . ? Ir1 P1 C26 C28 -26.31(17) . . . . ? O1 P1 C26 C27 -32.43(17) . . . . ? C30 P1 C26 C27 74.17(18) . . . . ? Ir1 P1 C26 C27 -146.19(13) . . . . ? O1 P1 C30 C33 -171.21(15) . . . . ? C26 P1 C30 C33 81.14(18) . . . . ? Ir1 P1 C30 C33 -62.02(16) . . . . ? O1 P1 C30 C31 64.14(16) . . . . ? C26 P1 C30 C31 -43.52(18) . . . . ? Ir1 P1 C30 C31 173.32(13) . . . . ? O1 P1 C30 C32 -53.49(16) . . . . ? C26 P1 C30 C32 -161.15(15) . . . . ? Ir1 P1 C30 C32 55.69(17) . . . . ? O2 P2 C34 C35 -68.70(15) . . . . ? C38 P2 C34 C35 -174.93(14) . . . . ? Ir1 P2 C34 C35 44.84(17) . . . . ? O2 P2 C34 C37 174.28(14) . . . . ? C38 P2 C34 C37 68.04(17) . . . . ? Ir1 P2 C34 C37 -72.18(16) . . . . ? O2 P2 C34 C36 50.08(16) . . . . ? C38 P2 C34 C36 -56.15(18) . . . . ? Ir1 P2 C34 C36 163.63(12) . . . . ? O2 P2 C38 C41 -159.11(15) . . . . ? C34 P2 C38 C41 -52.72(18) . . . . ? Ir1 P2 C38 C41 92.57(15) . . . . ? O2 P2 C38 C40 -34.77(16) . . . . ? C34 P2 C38 C40 71.63(18) . . . . ? Ir1 P2 C38 C40 -143.08(14) . . . . ? O2 P2 C38 C39 82.77(14) . . . . ? C34 P2 C38 C39 -170.84(14) . . . . ? Ir1 P2 C38 C39 -25.55(15) . . . . ? C106 B1 C100 C105 -55.8(2) . . . . ? C112 B1 C100 C105 -171.26(17) . . . . ? C118 B1 C100 C105 64.9(2) . . . . ? C106 B1 C100 C101 129.2(2) . . . . ? C112 B1 C100 C101 13.8(3) . . . . ? C118 B1 C100 C101 -110.1(2) . . . . ? C105 C100 C101 F1 -177.02(17) . . . . ? B1 C100 C101 F1 -1.8(3) . . . . ? C105 C100 C101 C102 2.8(3) . . . . ? B1 C100 C101 C102 178.08(19) . . . . ? F1 C101 C102 F2 -1.8(3) . . . . ? C100 C101 C102 F2 178.29(18) . . . . ? F1 C101 C102 C103 178.79(18) . . . . ? C100 C101 C102 C103 -1.1(3) . . . . ? F2 C102 C103 F3 0.4(3) . . . . ? C101 C102 C103 F3 179.74(19) . . . . ? F2 C102 C103 C104 179.54(19) . . . . ? C101 C102 C103 C104 -1.1(3) . . . . ? F3 C103 C104 F4 0.8(3) . . . . ? C102 C103 C104 F4 -178.38(19) . . . . ? F3 C103 C104 C105 -179.62(19) . . . . ? C102 C103 C104 C105 1.2(3) . . . . ? F4 C104 C105 F5 -0.5(3) . . . . ? C103 C104 C105 F5 179.92(18) . . . . ? F4 C104 C105 C100 -179.59(19) . . . . ? C103 C104 C105 C100 0.8(3) . . . . ? C101 C100 C105 F5 178.21(17) . . . . ? B1 C100 C105 F5 2.6(3) . . . . ? C101 C100 C105 C104 -2.7(3) . . . . ? B1 C100 C105 C104 -178.38(19) . . . . ? C112 B1 C106 C107 105.3(2) . . . . ? C118 B1 C106 C107 -131.0(2) . . . . ? C100 B1 C106 C107 -16.6(3) . . . . ? C112 B1 C106 C111 -70.5(2) . . . . ? C118 B1 C106 C111 53.3(2) . . . . ? C100 B1 C106 C111 167.69(17) . . . . ? C111 C106 C107 F6 177.17(17) . . . . ? B1 C106 C107 F6 1.2(3) . . . . ? C111 C106 C107 C108 -3.8(3) . . . . ? B1 C106 C107 C108 -179.71(18) . . . . ? F6 C107 C108 F7 0.9(3) . . . . ? C106 C107 C108 F7 -178.20(18) . . . . ? F6 C107 C108 C109 179.66(17) . . . . ? C106 C107 C108 C109 0.6(3) . . . . ? F7 C108 C109 F8 1.3(3) . . . . ? C107 C108 C109 F8 -177.44(18) . . . . ? F7 C108 C109 C110 -178.96(18) . . . . ? C107 C108 C109 C110 2.3(3) . . . . ? F8 C109 C110 F9 -2.1(3) . . . . ? C108 C109 C110 F9 178.14(18) . . . . ? F8 C109 C110 C111 178.15(18) . . . . ? C108 C109 C110 C111 -1.6(3) . . . . ? F9 C110 C111 F10 0.4(3) . . . . ? C109 C110 C111 F10 -179.86(17) . . . . ? F9 C110 C111 C106 178.21(18) . . . . ? C109 C110 C111 C106 -2.1(3) . . . . ? C107 C106 C111 F10 -177.71(16) . . . . ? B1 C106 C111 F10 -1.4(3) . . . . ? C107 C106 C111 C110 4.6(3) . . . . ? B1 C106 C111 C110 -179.11(18) . . . . ? C106 B1 C112 C117 109.5(2) . . . . ? C118 B1 C112 C117 -12.5(3) . . . . ? C100 B1 C112 C117 -128.7(2) . . . . ? C106 B1 C112 C113 -64.2(2) . . . . ? C118 B1 C112 C113 173.84(17) . . . . ? C100 B1 C112 C113 57.6(2) . . . . ? C117 C112 C113 F11 -179.86(17) . . . . ? B1 C112 C113 F11 -5.3(3) . . . . ? C117 C112 C113 C114 1.8(3) . . . . ? B1 C112 C113 C114 176.41(19) . . . . ? F11 C113 C114 F12 0.4(3) . . . . ? C112 C113 C114 F12 178.72(18) . . . . ? F11 C113 C114 C115 -178.57(18) . . . . ? C112 C113 C114 C115 -0.2(3) . . . . ? F12 C114 C115 F13 0.1(3) . . . . ? C113 C114 C115 F13 179.07(18) . . . . ? F12 C114 C115 C116 179.74(18) . . . . ? C113 C114 C115 C116 -1.3(3) . . . . ? F13 C115 C116 F14 1.1(3) . . . . ? C114 C115 C116 F14 -178.55(18) . . . . ? F13 C115 C116 C117 -179.32(18) . . . . ? C114 C115 C116 C117 1.1(3) . . . . ? F14 C116 C117 F15 1.3(3) . . . . ? C115 C116 C117 F15 -178.30(18) . . . . ? F14 C116 C117 C112 -179.66(18) . . . . ? C115 C116 C117 C112 0.7(3) . . . . ? C113 C112 C117 F15 176.91(17) . . . . ? B1 C112 C117 F15 2.9(3) . . . . ? C113 C112 C117 C116 -2.1(3) . . . . ? B1 C112 C117 C116 -176.10(19) . . . . ? C106 B1 C118 C123 -172.30(17) . . . . ? C112 B1 C118 C123 -56.1(2) . . . . ? C100 B1 C118 C123 66.5(2) . . . . ? C106 B1 C118 C119 16.2(3) . . . . ? C112 B1 C118 C119 132.4(2) . . . . ? C100 B1 C118 C119 -105.0(2) . . . . ? C123 C118 C119 F16 -177.19(17) . . . . ? B1 C118 C119 F16 -5.2(3) . . . . ? C123 C118 C119 C120 2.0(3) . . . . ? B1 C118 C119 C120 174.0(2) . . . . ? F16 C119 C120 F17 -1.6(3) . . . . ? C118 C119 C120 F17 179.11(19) . . . . ? F16 C119 C120 C121 178.18(18) . . . . ? C118 C119 C120 C121 -1.1(3) . . . . ? F17 C120 C121 F18 0.4(3) . . . . ? C119 C120 C121 F18 -179.39(19) . . . . ? F17 C120 C121 C122 178.95(19) . . . . ? C119 C120 C121 C122 -0.9(3) . . . . ? F18 C121 C122 F19 0.4(3) . . . . ? C120 C121 C122 F19 -178.14(18) . . . . ? F18 C121 C122 C123 -179.83(18) . . . . ? C120 C121 C122 C123 1.6(3) . . . . ? F19 C122 C123 F20 -0.3(3) . . . . ? C121 C122 C123 F20 180.00(17) . . . . ? F19 C122 C123 C118 179.21(18) . . . . ? C121 C122 C123 C118 -0.5(3) . . . . ? C119 C118 C123 F20 178.23(17) . . . . ? B1 C118 C123 F20 5.6(3) . . . . ? C119 C118 C123 C122 -1.2(3) . . . . ? B1 C118 C123 C122 -173.86(18) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 30.60 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.327 _refine_diff_density_min -0.967 _refine_diff_density_rms 0.098 # Attachment '- c06118.cif' data_c06118 _database_code_depnum_ccdc_archive 'CCDC 824917' #TrackingRef '- c06118.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C22 H39 I Ir O2 P2' _chemical_formula_sum 'C22 H39 I Ir O2 P2' _chemical_formula_weight 716.57 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' 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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.2850(2) _cell_length_b 12.3186(2) _cell_length_c 13.3510(2) _cell_angle_alpha 100.7810(10) _cell_angle_beta 95.6730(10) _cell_angle_gamma 104.3080(10) _cell_volume 1281.87(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9988 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 30.60 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.856 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 694 _exptl_absorpt_coefficient_mu 6.552 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.5603 _exptl_absorpt_correction_T_max 0.7353 _exptl_absorpt_process_details '(Bruker SADABS, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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_% ? _diffrn_reflns_number 30081 _diffrn_reflns_av_R_equivalents 0.0302 _diffrn_reflns_av_sigmaI/netI 0.0299 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 30.73 _reflns_number_total 7717 _reflns_number_gt 6907 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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. Ir-H was not located in difference fourier map, and therefore not included in refinement. ; _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^)+(0.0208P)^2^+6.5828P] 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 7717 _refine_ls_number_parameters 265 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0377 _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0683 _refine_ls_wR_factor_gt 0.0654 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.002 _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 C1 C -0.0964(5) 0.2452(3) 0.6425(3) 0.0160(7) Uani 1 1 d . . . C2 C -0.0591(4) 0.3378(3) 0.5945(3) 0.0154(7) Uani 1 1 d . . . C3 C -0.1536(5) 0.3435(3) 0.5048(3) 0.0183(7) Uani 1 1 d . . . H3 H -0.1240 0.4082 0.4745 0.022 Uiso 1 1 calc R . . C4 C -0.2933(5) 0.2511(3) 0.4605(3) 0.0184(7) Uani 1 1 d . . . H4 H -0.3602 0.2535 0.3994 0.022 Uiso 1 1 calc R . . C5 C -0.3370(5) 0.1552(3) 0.5040(3) 0.0153(7) Uani 1 1 d . . . H5 H -0.4319 0.0923 0.4732 0.018 Uiso 1 1 calc R . . C6 C -0.2368(4) 0.1550(3) 0.5939(3) 0.0141(6) Uani 1 1 d . . . C7 C 0.3956(5) 0.4222(4) 0.7083(3) 0.0230(8) Uani 1 1 d . . . C8 C 0.5272(6) 0.4377(6) 0.8026(5) 0.0484(16) Uani 1 1 d . . . H8A H 0.6280 0.4192 0.7798 0.073 Uiso 1 1 calc R . . H8B H 0.4805 0.3863 0.8466 0.073 Uiso 1 1 calc R . . H8C H 0.5572 0.5175 0.8415 0.073 Uiso 1 1 calc R . . C9 C 0.4568(8) 0.5131(7) 0.6481(6) 0.071(3) Uani 1 1 d . . . H9A H 0.5573 0.5012 0.6197 0.106 Uiso 1 1 calc R . . H9B H 0.4848 0.5893 0.6941 0.106 Uiso 1 1 calc R . . H9C H 0.3680 0.5075 0.5917 0.106 Uiso 1 1 calc R . . C10 C 0.3710(9) 0.3016(7) 0.6442(7) 0.075(3) Uani 1 1 d . . . H10A H 0.2825 0.2865 0.5849 0.113 Uiso 1 1 calc R . . H10B H 0.3379 0.2455 0.6867 0.113 Uiso 1 1 calc R . . H10C H 0.4767 0.2954 0.6197 0.113 Uiso 1 1 calc R . . C11 C 0.1795(5) 0.5510(4) 0.8363(3) 0.0214(8) Uani 1 1 d . . . C12 C 0.2647(10) 0.5592(5) 0.9443(4) 0.0550(18) Uani 1 1 d . . . H12A H 0.3864 0.5724 0.9448 0.083 Uiso 1 1 calc R . . H12B H 0.2195 0.4874 0.9661 0.083 Uiso 1 1 calc R . . H12C H 0.2432 0.6231 0.9919 0.083 Uiso 1 1 calc R . . C13 C 0.2616(12) 0.6604(5) 0.8022(5) 0.067(2) Uani 1 1 d . . . H13A H 0.2527 0.7273 0.8520 0.100 Uiso 1 1 calc R . . H13B H 0.2040 0.6592 0.7340 0.100 Uiso 1 1 calc R . . H13C H 0.3806 0.6652 0.7986 0.100 Uiso 1 1 calc R . . C14 C -0.0059(8) 0.5462(9) 0.8379(6) 0.088(3) Uani 1 1 d . . . H14A H -0.0150 0.6136 0.8870 0.132 Uiso 1 1 calc R . . H14B H -0.0629 0.4762 0.8590 0.132 Uiso 1 1 calc R . . H14C H -0.0590 0.5457 0.7689 0.132 Uiso 1 1 calc R . . C15 C -0.0789(6) -0.0608(4) 0.7115(3) 0.0242(8) Uani 1 1 d . . . C16 C 0.0115(8) -0.0861(4) 0.8043(4) 0.0391(12) Uani 1 1 d . . . H16A H -0.0700 -0.1130 0.8488 0.059 Uiso 1 1 calc R . . H16B H 0.0956 -0.0161 0.8429 0.059 Uiso 1 1 calc R . . H16C H 0.0677 -0.1456 0.7817 0.059 Uiso 1 1 calc R . . C17 C 0.0556(14) -0.0225(10) 0.6448(7) 0.117(5) Uani 1 1 d . . . H17A H 0.0068 0.0071 0.5893 0.175 Uiso 1 1 calc R . . H17B H 0.0957 -0.0881 0.6149 0.175 Uiso 1 1 calc R . . H17C H 0.1503 0.0381 0.6876 0.175 Uiso 1 1 calc R . . C18 C -0.2115(10) -0.1644(6) 0.6509(8) 0.109(4) Uani 1 1 d . . . H18A H -0.1577 -0.2213 0.6178 0.163 Uiso 1 1 calc R . . H18B H -0.2794 -0.1422 0.5979 0.163 Uiso 1 1 calc R . . H18C H -0.2843 -0.1978 0.6972 0.163 Uiso 1 1 calc R . . C19 C -0.3190(5) 0.0508(4) 0.8343(3) 0.0205(8) Uani 1 1 d . . . C20 C -0.2397(6) 0.0587(5) 0.9435(4) 0.0382(12) Uani 1 1 d . . . H20A H -0.1502 0.1308 0.9670 0.057 Uiso 1 1 calc R . . H20B H -0.1919 -0.0063 0.9452 0.057 Uiso 1 1 calc R . . H20C H -0.3258 0.0569 0.9890 0.057 Uiso 1 1 calc R . . C21 C -0.4010(14) 0.1458(9) 0.8321(6) 0.098(4) Uani 1 1 d . . . H21A H -0.4861 0.1410 0.8783 0.147 Uiso 1 1 calc R . . H21B H -0.4549 0.1390 0.7616 0.147 Uiso 1 1 calc R . . H21C H -0.3156 0.2199 0.8549 0.147 Uiso 1 1 calc R . . C22 C -0.4541(10) -0.0636(9) 0.8001(6) 0.103(4) Uani 1 1 d . . . H22A H -0.5268 -0.0729 0.8533 0.154 Uiso 1 1 calc R . . H22B H -0.4003 -0.1265 0.7897 0.154 Uiso 1 1 calc R . . H22C H -0.5221 -0.0649 0.7353 0.154 Uiso 1 1 calc R . . O1 O 0.0808(3) 0.4295(2) 0.6396(2) 0.0186(5) Uani 1 1 d . . . O2 O -0.2776(3) 0.0594(2) 0.6375(2) 0.0174(5) Uani 1 1 d . . . P1 P 0.18570(12) 0.41724(8) 0.74747(8) 0.01669(19) Uani 1 1 d . . . P2 P -0.15712(12) 0.06815(8) 0.74744(7) 0.01458(17) Uani 1 1 d . . . I I 0.21985(3) 0.24044(2) 0.954149(19) 0.02208(6) Uani 1 1 d . . . Ir Ir 0.039291(18) 0.243297(13) 0.774903(11) 0.01626(4) 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 C1 0.0166(16) 0.0168(17) 0.0127(16) 0.0055(13) -0.0040(13) 0.0019(13) C2 0.0129(15) 0.0161(17) 0.0141(16) 0.0030(13) -0.0016(12) 0.0000(13) C3 0.0206(18) 0.0169(18) 0.0166(17) 0.0074(14) -0.0011(14) 0.0028(14) C4 0.0189(17) 0.0190(18) 0.0153(17) 0.0051(14) -0.0032(14) 0.0025(14) C5 0.0157(16) 0.0144(16) 0.0138(16) 0.0021(13) -0.0017(13) 0.0025(13) C6 0.0149(15) 0.0148(16) 0.0124(15) 0.0047(13) 0.0006(12) 0.0029(13) C7 0.0214(19) 0.023(2) 0.027(2) 0.0077(16) 0.0031(16) 0.0089(16) C8 0.017(2) 0.081(4) 0.050(3) 0.037(3) 0.002(2) 0.003(2) C9 0.051(4) 0.112(6) 0.102(6) 0.091(5) 0.056(4) 0.053(4) C10 0.045(4) 0.075(5) 0.090(6) -0.038(4) -0.005(4) 0.034(4) C11 0.0188(18) 0.026(2) 0.0190(18) 0.0079(16) 0.0028(14) 0.0036(15) C12 0.094(5) 0.026(3) 0.030(3) -0.005(2) -0.029(3) 0.010(3) C13 0.149(8) 0.029(3) 0.042(3) 0.019(3) 0.046(4) 0.038(4) C14 0.030(3) 0.138(8) 0.062(4) -0.053(5) 0.012(3) 0.013(4) C15 0.029(2) 0.028(2) 0.0201(19) 0.0043(16) 0.0036(16) 0.0162(17) C16 0.060(3) 0.026(2) 0.031(2) 0.001(2) -0.014(2) 0.022(2) C17 0.163(10) 0.190(11) 0.109(7) 0.115(8) 0.114(7) 0.157(9) C18 0.082(5) 0.047(4) 0.156(9) -0.068(5) -0.080(6) 0.048(4) C19 0.0169(17) 0.025(2) 0.0169(17) -0.0005(15) 0.0018(14) 0.0038(15) C20 0.030(2) 0.065(4) 0.025(2) 0.023(2) 0.0085(19) 0.011(2) C21 0.173(10) 0.143(8) 0.059(4) 0.060(5) 0.076(6) 0.142(8) C22 0.055(4) 0.137(8) 0.049(4) -0.041(5) 0.030(3) -0.061(5) O1 0.0172(12) 0.0164(13) 0.0177(13) 0.0075(10) -0.0059(10) -0.0031(10) O2 0.0174(12) 0.0147(13) 0.0163(12) 0.0068(10) -0.0049(10) -0.0022(10) P1 0.0143(4) 0.0166(4) 0.0161(4) 0.0077(4) -0.0037(3) -0.0021(3) P2 0.0142(4) 0.0132(4) 0.0152(4) 0.0055(3) -0.0017(3) 0.0015(3) I 0.02308(12) 0.02307(13) 0.01635(12) 0.00831(10) -0.00556(9) -0.00023(10) Ir 0.01379(7) 0.01615(7) 0.01630(7) 0.00837(5) -0.00436(5) -0.00157(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 C1 C2 1.394(5) . ? C1 C6 1.397(5) . ? C1 Ir 2.007(3) . ? C2 C3 1.387(5) . ? C2 O1 1.394(4) . ? C3 C4 1.395(5) . ? C3 H3 0.9500 . ? C4 C5 1.396(5) . ? C4 H4 0.9500 . ? C5 C6 1.392(5) . ? C5 H5 0.9500 . ? C6 O2 1.392(4) . ? C7 C9 1.514(7) . ? C7 C10 1.523(8) . ? C7 C8 1.531(7) . ? C7 P1 1.855(4) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.516(6) . ? C11 C13 1.525(7) . ? C11 C14 1.525(7) . ? C11 P1 1.856(4) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? 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 C18 1.495(8) . ? C15 C16 1.506(6) . ? C15 C17 1.534(9) . ? C15 P2 1.860(4) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C21 1.495(7) . ? C19 C20 1.513(6) . ? C19 C22 1.525(8) . ? C19 P2 1.857(4) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? O1 P1 1.659(3) . ? O2 P2 1.662(3) . ? P1 Ir 2.3008(9) . ? P2 Ir 2.2997(9) . ? I Ir 2.7048(3) . ? 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 C2 C1 C6 115.8(3) . . ? C2 C1 Ir 122.2(3) . . ? C6 C1 Ir 122.0(3) . . ? C3 C2 O1 118.4(3) . . ? C3 C2 C1 123.6(3) . . ? O1 C2 C1 118.0(3) . . ? C2 C3 C4 117.9(3) . . ? C2 C3 H3 121.1 . . ? C4 C3 H3 121.1 . . ? C3 C4 C5 121.5(3) . . ? C3 C4 H4 119.2 . . ? C5 C4 H4 119.2 . . ? C6 C5 C4 117.7(3) . . ? C6 C5 H5 121.2 . . ? C4 C5 H5 121.2 . . ? O2 C6 C5 118.4(3) . . ? O2 C6 C1 118.2(3) . . ? C5 C6 C1 123.5(3) . . ? C9 C7 C10 111.7(6) . . ? C9 C7 C8 109.7(5) . . ? C10 C7 C8 106.8(5) . . ? C9 C7 P1 114.5(3) . . ? C10 C7 P1 103.2(4) . . ? C8 C7 P1 110.5(3) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C13 108.0(5) . . ? C12 C11 C14 109.6(5) . . ? C13 C11 C14 107.3(6) . . ? C12 C11 P1 111.1(3) . . ? C13 C11 P1 113.9(3) . . ? C14 C11 P1 106.8(4) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C18 C15 C16 111.7(5) . . ? C18 C15 C17 109.7(7) . . ? C16 C15 C17 106.3(5) . . ? C18 C15 P2 113.8(4) . . ? C16 C15 P2 111.5(3) . . ? C17 C15 P2 103.1(4) . . ? 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 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C21 C19 C20 109.8(5) . . ? C21 C19 C22 108.7(7) . . ? C20 C19 C22 107.7(5) . . ? C21 C19 P2 106.7(4) . . ? C20 C19 P2 111.1(3) . . ? C22 C19 P2 112.9(3) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C2 O1 P1 115.6(2) . . ? C6 O2 P2 115.4(2) . . ? O1 P1 C7 100.61(17) . . ? O1 P1 C11 100.36(17) . . ? C7 P1 C11 113.52(19) . . ? O1 P1 Ir 104.27(10) . . ? C7 P1 Ir 115.43(14) . . ? C11 P1 Ir 118.85(13) . . ? O2 P2 C19 100.16(16) . . ? O2 P2 C15 100.18(17) . . ? C19 P2 C15 113.7(2) . . ? O2 P2 Ir 104.35(10) . . ? C19 P2 Ir 118.07(14) . . ? C15 P2 Ir 116.38(15) . . ? C1 Ir P2 80.03(11) . . ? C1 Ir P1 79.96(11) . . ? P2 Ir P1 159.94(3) . . ? C1 Ir I 179.53(11) . . ? P2 Ir I 99.71(2) . . ? P1 Ir I 100.31(2) . . ? 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 C6 C1 C2 C3 0.6(6) . . . . ? Ir C1 C2 C3 -177.8(3) . . . . ? C6 C1 C2 O1 -179.4(3) . . . . ? Ir C1 C2 O1 2.1(5) . . . . ? O1 C2 C3 C4 180.0(4) . . . . ? C1 C2 C3 C4 0.0(6) . . . . ? C2 C3 C4 C5 -0.5(6) . . . . ? C3 C4 C5 C6 0.4(6) . . . . ? C4 C5 C6 O2 -179.3(3) . . . . ? C4 C5 C6 C1 0.2(6) . . . . ? C2 C1 C6 O2 178.8(3) . . . . ? Ir C1 C6 O2 -2.8(5) . . . . ? C2 C1 C6 C5 -0.7(6) . . . . ? Ir C1 C6 C5 177.8(3) . . . . ? C3 C2 O1 P1 179.2(3) . . . . ? C1 C2 O1 P1 -0.8(5) . . . . ? C5 C6 O2 P2 -177.4(3) . . . . ? C1 C6 O2 P2 3.1(4) . . . . ? C2 O1 P1 C7 119.3(3) . . . . ? C2 O1 P1 C11 -124.1(3) . . . . ? C2 O1 P1 Ir -0.6(3) . . . . ? C9 C7 P1 O1 43.6(5) . . . . ? C10 C7 P1 O1 -78.0(4) . . . . ? C8 C7 P1 O1 168.1(4) . . . . ? C9 C7 P1 C11 -62.7(5) . . . . ? C10 C7 P1 C11 175.6(4) . . . . ? C8 C7 P1 C11 61.8(4) . . . . ? C9 C7 P1 Ir 155.1(5) . . . . ? C10 C7 P1 Ir 33.5(5) . . . . ? C8 C7 P1 Ir -80.4(4) . . . . ? C12 C11 P1 O1 178.2(4) . . . . ? C13 C11 P1 O1 -59.6(5) . . . . ? C14 C11 P1 O1 58.7(5) . . . . ? C12 C11 P1 C7 -75.3(4) . . . . ? C13 C11 P1 C7 46.9(5) . . . . ? C14 C11 P1 C7 165.2(5) . . . . ? C12 C11 P1 Ir 65.5(4) . . . . ? C13 C11 P1 Ir -172.4(4) . . . . ? C14 C11 P1 Ir -54.1(5) . . . . ? C6 O2 P2 C19 120.7(3) . . . . ? C6 O2 P2 C15 -122.8(3) . . . . ? C6 O2 P2 Ir -2.0(3) . . . . ? C21 C19 P2 O2 -58.9(5) . . . . ? C20 C19 P2 O2 -178.5(3) . . . . ? C22 C19 P2 O2 60.5(6) . . . . ? C21 C19 P2 C15 -164.8(5) . . . . ? C20 C19 P2 C15 75.5(4) . . . . ? C22 C19 P2 C15 -45.5(6) . . . . ? C21 C19 P2 Ir 53.5(5) . . . . ? C20 C19 P2 Ir -66.1(4) . . . . ? C22 C19 P2 Ir 172.9(5) . . . . ? C18 C15 P2 O2 -42.5(6) . . . . ? C16 C15 P2 O2 -170.0(4) . . . . ? C17 C15 P2 O2 76.3(5) . . . . ? C18 C15 P2 C19 63.4(6) . . . . ? C16 C15 P2 C19 -64.0(4) . . . . ? C17 C15 P2 C19 -177.7(5) . . . . ? C18 C15 P2 Ir -154.2(6) . . . . ? C16 C15 P2 Ir 78.3(4) . . . . ? C17 C15 P2 Ir -35.4(5) . . . . ? C2 C1 Ir P2 179.4(3) . . . . ? C6 C1 Ir P2 1.1(3) . . . . ? C2 C1 Ir P1 -1.9(3) . . . . ? C6 C1 Ir P1 179.8(3) . . . . ? O2 P2 Ir C1 0.47(16) . . . . ? C19 P2 Ir C1 -109.58(19) . . . . ? C15 P2 Ir C1 109.78(19) . . . . ? O2 P2 Ir P1 -3.41(17) . . . . ? C19 P2 Ir P1 -113.46(18) . . . . ? C15 P2 Ir P1 105.90(18) . . . . ? O2 P2 Ir I -179.93(11) . . . . ? C19 P2 Ir I 70.02(15) . . . . ? C15 P2 Ir I -70.62(15) . . . . ? O1 P1 Ir C1 1.18(16) . . . . ? C7 P1 Ir C1 -108.16(19) . . . . ? C11 P1 Ir C1 111.80(19) . . . . ? O1 P1 Ir P2 5.06(18) . . . . ? C7 P1 Ir P2 -104.28(18) . . . . ? C11 P1 Ir P2 115.68(17) . . . . ? O1 P1 Ir I -178.42(11) . . . . ? C7 P1 Ir I 72.23(15) . . . . ? C11 P1 Ir I -67.81(15) . . . . ? _diffrn_measured_fraction_theta_max 0.966 _diffrn_reflns_theta_full 30.73 _diffrn_measured_fraction_theta_full 0.966 _refine_diff_density_max 1.945 _refine_diff_density_min -2.929 _refine_diff_density_rms 0.170 # Attachment '- c09311.cif' data_cpfei _database_code_depnum_ccdc_archive 'CCDC 824918' #TrackingRef '- c09311.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H58 Fe2 I2' _chemical_formula_weight 832.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.9554(2) _cell_length_b 18.5992(3) _cell_length_c 15.2199(3) _cell_angle_alpha 90.00 _cell_angle_beta 113.8950(10) _cell_angle_gamma 90.00 _cell_volume 3611.87(11) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9861 _cell_measurement_theta_min 2.38 _cell_measurement_theta_max 67.43 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.531 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1680 _exptl_absorpt_coefficient_mu 19.989 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.0821 _exptl_absorpt_correction_T_max 0.1535 _exptl_absorpt_process_details '(Bruker SADABS, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36147 _diffrn_reflns_av_R_equivalents 0.0380 _diffrn_reflns_av_sigmaI/netI 0.0245 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.46 _diffrn_reflns_theta_max 67.97 _reflns_number_total 6510 _reflns_number_gt 6005 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0401P)^2^+5.0671P] 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 6510 _refine_ls_number_parameters 361 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0328 _refine_ls_R_factor_gt 0.0296 _refine_ls_wR_factor_ref 0.0734 _refine_ls_wR_factor_gt 0.0718 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.002 _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 C1 C 0.4030(2) 0.69034(17) 1.0924(2) 0.0147(6) Uani 1 1 d . . . C2 C 0.4335(2) 0.70486(17) 1.0135(2) 0.0145(6) Uani 1 1 d . . . C3 C 0.4042(2) 0.77789(17) 0.9852(2) 0.0157(6) Uani 1 1 d . . . H3 H 0.4157 0.8021 0.9354 0.019 Uiso 1 1 calc R . . C4 C 0.3557(2) 0.80878(17) 1.0416(2) 0.0156(6) Uani 1 1 d . . . C5 C 0.3563(2) 0.75542(17) 1.1073(2) 0.0147(6) Uani 1 1 d . . . H5 H 0.3295 0.7616 1.1550 0.018 Uiso 1 1 calc R . . C6 C -0.1053(2) 0.61188(17) 0.6382(2) 0.0150(6) Uani 1 1 d . . . C7 C -0.1470(2) 0.60245(17) 0.7105(2) 0.0178(7) Uani 1 1 d . . . C8 C -0.0866(2) 0.54619(17) 0.7726(2) 0.0182(7) Uani 1 1 d . . . H8 H -0.0978 0.5277 0.8258 0.022 Uiso 1 1 calc R . . C9 C -0.0078(2) 0.52200(17) 0.7433(2) 0.0178(7) Uani 1 1 d . . . C10 C -0.0214(2) 0.56192(17) 0.6603(2) 0.0153(6) Uani 1 1 d . . . H10 H 0.0198 0.5563 0.6241 0.018 Uiso 1 1 calc R . . C11 C 0.4223(2) 0.62661(17) 1.1617(2) 0.0177(6) Uani 1 1 d . . . C12 C 0.5361(3) 0.63108(19) 1.2388(2) 0.0237(7) Uani 1 1 d . . . H12A H 0.5852 0.6249 1.2081 0.036 Uiso 1 1 calc R . . H12B H 0.5477 0.5931 1.2866 0.036 Uiso 1 1 calc R . . H12C H 0.5476 0.6781 1.2705 0.036 Uiso 1 1 calc R . . C13 C 0.4030(3) 0.55248(18) 1.1130(3) 0.0217(7) Uani 1 1 d . . . H13A H 0.3313 0.5503 1.0635 0.032 Uiso 1 1 calc R . . H13B H 0.4126 0.5150 1.1611 0.032 Uiso 1 1 calc R . . H13C H 0.4528 0.5449 1.0834 0.032 Uiso 1 1 calc R . . C14 C 0.3502(3) 0.63037(18) 1.2155(2) 0.0214(7) Uani 1 1 d . . . H14A H 0.3655 0.6741 1.2547 0.032 Uiso 1 1 calc R . . H14B H 0.3620 0.5882 1.2572 0.032 Uiso 1 1 calc R . . H14C H 0.2769 0.6312 1.1691 0.032 Uiso 1 1 calc R . . C21 C 0.4874(3) 0.65878(18) 0.9623(2) 0.0187(7) Uani 1 1 d . . . C22 C 0.4147(3) 0.59965(18) 0.8997(2) 0.0226(7) Uani 1 1 d . . . H22A H 0.3937 0.5678 0.9401 0.034 Uiso 1 1 calc R . . H22B H 0.4517 0.5717 0.8685 0.034 Uiso 1 1 calc R . . H22C H 0.3522 0.6217 0.8505 0.034 Uiso 1 1 calc R . . C23 C 0.5910(3) 0.62612(19) 1.0329(3) 0.0220(7) Uani 1 1 d . . . H23A H 0.6352 0.6641 1.0742 0.033 Uiso 1 1 calc R . . H23B H 0.6274 0.6035 0.9970 0.033 Uiso 1 1 calc R . . H23C H 0.5765 0.5899 1.0727 0.033 Uiso 1 1 calc R . . C24 C 0.5160(3) 0.7062(2) 0.8934(3) 0.0251(7) Uani 1 1 d . . . H24A H 0.4519 0.7257 0.8434 0.038 Uiso 1 1 calc R . . H24B H 0.5534 0.6772 0.8636 0.038 Uiso 1 1 calc R . . H24C H 0.5610 0.7459 0.9295 0.038 Uiso 1 1 calc R . . C41 C 0.3157(2) 0.88573(17) 1.0363(2) 0.0170(6) Uani 1 1 d . . . C42 C 0.2072(3) 0.88575(19) 1.0390(3) 0.0252(7) Uani 1 1 d . . . H42A H 0.1578 0.8595 0.9833 0.038 Uiso 1 1 calc R . . H42B H 0.1830 0.9354 1.0373 0.038 Uiso 1 1 calc R . . H42C H 0.2114 0.8624 1.0982 0.038 Uiso 1 1 calc R . . C43 C 0.3075(3) 0.92274(18) 0.9445(3) 0.0282(8) Uani 1 1 d . . . H43A H 0.3773 0.9259 0.9437 0.042 Uiso 1 1 calc R . . H43B H 0.2790 0.9712 0.9418 0.042 Uiso 1 1 calc R . . H43C H 0.2610 0.8950 0.8888 0.042 Uiso 1 1 calc R . . C44 C 0.3911(3) 0.92807(19) 1.1231(3) 0.0286(8) Uani 1 1 d . . . H44A H 0.3958 0.9048 1.1825 0.043 Uiso 1 1 calc R . . H44B H 0.3652 0.9773 1.1207 0.043 Uiso 1 1 calc R . . H44C H 0.4607 0.9292 1.1218 0.043 Uiso 1 1 calc R . . C61 C -0.1409(3) 0.65657(18) 0.5451(2) 0.0189(7) Uani 1 1 d . . . C62 C -0.0537(3) 0.6581(2) 0.5071(2) 0.0229(7) Uani 1 1 d . . . H62A H -0.0410 0.6092 0.4904 0.034 Uiso 1 1 calc R . . H62B H 0.0108 0.6773 0.5569 0.034 Uiso 1 1 calc R . . H62C H -0.0756 0.6887 0.4499 0.034 Uiso 1 1 calc R . . C63 C -0.2357(3) 0.6202(2) 0.4657(3) 0.0254(8) Uani 1 1 d . . . H63A H -0.2540 0.6463 0.4051 0.038 Uiso 1 1 calc R . . H63B H -0.2956 0.6208 0.4838 0.038 Uiso 1 1 calc R . . H63C H -0.2180 0.5703 0.4576 0.038 Uiso 1 1 calc R . . C64 C -0.1654(3) 0.73522(18) 0.5565(3) 0.0253(8) Uani 1 1 d . . . H64A H -0.1847 0.7602 0.4950 0.038 Uiso 1 1 calc R . . H64B H -0.1035 0.7582 0.6053 0.038 Uiso 1 1 calc R . . H64C H -0.2239 0.7377 0.5765 0.038 Uiso 1 1 calc R . . C71 C -0.2361(3) 0.6396(2) 0.7290(3) 0.0244(7) Uani 1 1 d . . . C72 C -0.3392(3) 0.6412(2) 0.6381(3) 0.0336(9) Uani 1 1 d . . . H72A H -0.3576 0.5923 0.6131 0.050 Uiso 1 1 calc R . . H72B H -0.3303 0.6716 0.5893 0.050 Uiso 1 1 calc R . . H72C H -0.3952 0.6609 0.6542 0.050 Uiso 1 1 calc R . . C73 C -0.2579(4) 0.5976(2) 0.8058(4) 0.0413(10) Uani 1 1 d . . . H73A H -0.2736 0.5474 0.7856 0.062 Uiso 1 1 calc R . . H73B H -0.3179 0.6191 0.8140 0.062 Uiso 1 1 calc R . . H73C H -0.1960 0.5996 0.8669 0.062 Uiso 1 1 calc R . . C74 C -0.2064(3) 0.7164(2) 0.7673(3) 0.0290(8) Uani 1 1 d . . . H74A H -0.2658 0.7388 0.7756 0.043 Uiso 1 1 calc R . . H74B H -0.1887 0.7445 0.7216 0.043 Uiso 1 1 calc R . . H74C H -0.1459 0.7148 0.8294 0.043 Uiso 1 1 calc R . . C91 C 0.0691(3) 0.46019(18) 0.7858(2) 0.0224(7) Uani 1 1 d . . . C92 C 0.1696(4) 0.4725(3) 0.7706(5) 0.076(2) Uani 1 1 d . . . H92A H 0.2026 0.5174 0.8019 0.114 Uiso 1 1 calc R . . H92B H 0.1528 0.4754 0.7017 0.114 Uiso 1 1 calc R . . H92C H 0.2180 0.4324 0.7987 0.114 Uiso 1 1 calc R . . C93 C 0.0958(5) 0.4493(3) 0.8908(3) 0.0637(17) Uani 1 1 d . . . H93A H 0.1237 0.4942 0.9255 0.095 Uiso 1 1 calc R . . H93B H 0.1486 0.4113 0.9157 0.095 Uiso 1 1 calc R . . H93C H 0.0326 0.4354 0.8997 0.095 Uiso 1 1 calc R . . C94 C 0.0185(4) 0.3917(2) 0.7315(4) 0.0504(13) Uani 1 1 d . . . H94A H 0.0687 0.3519 0.7537 0.076 Uiso 1 1 calc R . . H94B H -0.0020 0.3991 0.6625 0.076 Uiso 1 1 calc R . . H94C H -0.0437 0.3801 0.7434 0.076 Uiso 1 1 calc R . . Fe1 Fe 0.02569(4) 0.63720(3) 0.78722(4) 0.01631(11) Uani 1 1 d . . . Fe2 Fe 0.25362(4) 0.71723(3) 0.95907(3) 0.01497(11) Uani 1 1 d . . . I1 I 0.160994(15) 0.729672(11) 0.765009(14) 0.01958(7) Uani 1 1 d . . . I2 I 0.087437(16) 0.659345(12) 0.978267(15) 0.02402(7) 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 C1 0.0086(13) 0.0162(15) 0.0169(15) 0.0000(12) 0.0028(12) -0.0003(11) C2 0.0071(13) 0.0157(15) 0.0193(15) -0.0010(12) 0.0038(12) 0.0001(11) C3 0.0125(14) 0.0153(15) 0.0169(15) 0.0009(12) 0.0035(12) -0.0009(11) C4 0.0113(14) 0.0145(15) 0.0183(15) -0.0023(12) 0.0033(12) -0.0008(11) C5 0.0127(14) 0.0157(15) 0.0139(15) -0.0021(12) 0.0035(12) 0.0015(12) C6 0.0096(14) 0.0132(14) 0.0188(16) -0.0028(12) 0.0020(12) -0.0020(11) C7 0.0104(14) 0.0171(16) 0.0244(17) -0.0054(13) 0.0057(13) -0.0059(12) C8 0.0183(16) 0.0168(16) 0.0194(16) -0.0015(13) 0.0075(13) -0.0066(12) C9 0.0169(15) 0.0145(15) 0.0176(16) -0.0021(12) 0.0026(13) -0.0046(12) C10 0.0127(14) 0.0140(15) 0.0170(15) -0.0013(12) 0.0035(12) -0.0006(12) C11 0.0170(16) 0.0160(16) 0.0185(16) 0.0026(13) 0.0055(13) 0.0030(12) C12 0.0196(17) 0.0241(18) 0.0211(17) 0.0042(14) 0.0019(14) 0.0056(13) C13 0.0233(17) 0.0152(16) 0.0295(18) 0.0031(14) 0.0137(15) 0.0022(13) C14 0.0272(18) 0.0188(16) 0.0203(16) 0.0024(13) 0.0118(14) 0.0024(13) C21 0.0172(16) 0.0195(16) 0.0216(17) 0.0014(13) 0.0101(14) 0.0030(12) C22 0.0214(17) 0.0212(17) 0.0228(17) -0.0030(14) 0.0066(14) 0.0060(13) C23 0.0155(16) 0.0238(18) 0.0279(18) 0.0005(14) 0.0099(14) 0.0043(13) C24 0.0270(18) 0.0272(18) 0.0278(18) 0.0049(15) 0.0181(15) 0.0092(15) C41 0.0154(15) 0.0134(15) 0.0215(16) -0.0017(13) 0.0068(13) 0.0010(12) C42 0.0196(17) 0.0180(16) 0.039(2) 0.0044(15) 0.0127(15) 0.0056(13) C43 0.043(2) 0.0140(17) 0.033(2) 0.0050(14) 0.0213(18) 0.0072(15) C44 0.0250(18) 0.0177(17) 0.034(2) -0.0081(15) 0.0027(16) 0.0019(14) C61 0.0149(15) 0.0183(16) 0.0199(17) 0.0019(13) 0.0033(13) 0.0006(12) C62 0.0209(17) 0.0285(19) 0.0189(17) 0.0055(14) 0.0076(14) 0.0003(14) C63 0.0181(17) 0.0285(19) 0.0217(17) 0.0002(15) -0.0001(14) -0.0013(14) C64 0.0248(18) 0.0166(17) 0.0290(19) 0.0032(14) 0.0053(15) 0.0011(13) C71 0.0178(16) 0.0255(18) 0.035(2) -0.0050(15) 0.0154(15) -0.0013(14) C72 0.0134(17) 0.038(2) 0.050(3) -0.0127(19) 0.0131(17) -0.0009(15) C73 0.040(2) 0.043(2) 0.059(3) 0.004(2) 0.038(2) 0.0043(19) C74 0.0227(18) 0.029(2) 0.034(2) -0.0095(16) 0.0106(16) 0.0028(15) C91 0.0207(16) 0.0177(16) 0.0209(17) 0.0030(13) 0.0002(13) 0.0015(13) C92 0.024(2) 0.065(4) 0.137(6) 0.062(4) 0.029(3) 0.021(2) C93 0.105(5) 0.047(3) 0.029(2) 0.014(2) 0.017(3) 0.044(3) C94 0.052(3) 0.022(2) 0.051(3) -0.0053(19) -0.006(2) 0.0122(19) Fe1 0.0128(2) 0.0161(2) 0.0185(3) -0.00286(19) 0.00475(19) -0.00334(18) Fe2 0.0090(2) 0.0159(2) 0.0175(2) -0.00236(19) 0.00272(19) -0.00068(17) I1 0.01544(11) 0.02230(11) 0.01799(11) -0.00010(8) 0.00367(8) -0.00621(7) I2 0.01653(11) 0.03492(13) 0.02082(12) -0.00546(9) 0.00779(9) -0.00777(8) _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 C1 C5 1.435(4) . ? C1 C2 1.453(4) . ? C1 C11 1.536(4) . ? C1 Fe2 2.300(3) . ? C2 C3 1.434(4) . ? C2 C21 1.544(4) . ? C2 Fe2 2.315(3) . ? C3 C4 1.413(5) . ? C3 Fe2 2.274(3) . ? C3 H3 0.9500 . ? C4 C5 1.406(5) . ? C4 C41 1.527(4) . ? C4 Fe2 2.249(3) . ? C5 Fe2 2.243(3) . ? C5 H5 0.9500 . ? C6 C10 1.425(4) . ? C6 C7 1.449(5) . ? C6 C61 1.541(4) . ? C6 Fe1 2.313(3) . ? C7 C8 1.432(5) . ? C7 C71 1.544(5) . ? C7 Fe1 2.304(3) . ? C8 C9 1.417(5) . ? C8 Fe1 2.256(3) . ? C8 H8 0.9500 . ? C9 C10 1.410(5) . ? C9 C91 1.526(4) . ? C9 Fe1 2.237(3) . ? C10 Fe1 2.257(3) . ? C10 H10 0.9500 . ? C11 C14 1.535(5) . ? C11 C13 1.537(5) . ? C11 C12 1.549(4) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C21 C23 1.535(4) . ? C21 C22 1.538(5) . ? C21 C24 1.541(5) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C41 C43 1.520(5) . ? C41 C42 1.531(4) . ? C41 C44 1.532(5) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C61 C64 1.528(5) . ? C61 C63 1.541(4) . ? C61 C62 1.544(5) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C71 C74 1.534(5) . ? C71 C73 1.536(5) . ? C71 C72 1.540(5) . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C91 C93 1.500(6) . ? C91 C94 1.527(5) . ? C91 C92 1.529(6) . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? Fe1 I1 2.6748(5) . ? Fe1 I2 2.7088(5) . ? Fe2 I2 2.6780(5) . ? Fe2 I1 2.7120(5) . ? 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 C5 C1 C2 106.1(3) . . ? C5 C1 C11 120.4(3) . . ? C2 C1 C11 133.1(3) . . ? C5 C1 Fe2 69.42(17) . . ? C2 C1 Fe2 72.21(17) . . ? C11 C1 Fe2 128.1(2) . . ? C3 C2 C1 106.3(3) . . ? C3 C2 C21 120.8(3) . . ? C1 C2 C21 132.9(3) . . ? C3 C2 Fe2 70.23(17) . . ? C1 C2 Fe2 71.08(16) . . ? C21 C2 Fe2 123.6(2) . . ? C4 C3 C2 110.6(3) . . ? C4 C3 Fe2 70.85(18) . . ? C2 C3 Fe2 73.37(17) . . ? C4 C3 H3 124.7 . . ? C2 C3 H3 124.7 . . ? Fe2 C3 H3 122.6 . . ? C5 C4 C3 106.2(3) . . ? C5 C4 C41 126.6(3) . . ? C3 C4 C41 127.2(3) . . ? C5 C4 Fe2 71.50(18) . . ? C3 C4 Fe2 72.75(18) . . ? C41 C4 Fe2 123.0(2) . . ? C4 C5 C1 110.8(3) . . ? C4 C5 Fe2 72.00(18) . . ? C1 C5 Fe2 73.76(17) . . ? C4 C5 H5 124.6 . . ? C1 C5 H5 124.6 . . ? Fe2 C5 H5 121.2 . . ? C10 C6 C7 106.6(3) . . ? C10 C6 C61 119.8(3) . . ? C7 C6 C61 133.3(3) . . ? C10 C6 Fe1 69.71(17) . . ? C7 C6 Fe1 71.38(17) . . ? C61 C6 Fe1 128.6(2) . . ? C8 C7 C6 106.2(3) . . ? C8 C7 C71 120.6(3) . . ? C6 C7 C71 133.2(3) . . ? C8 C7 Fe1 69.87(17) . . ? C6 C7 Fe1 72.04(17) . . ? C71 C7 Fe1 122.4(2) . . ? C9 C8 C7 110.4(3) . . ? C9 C8 Fe1 70.88(18) . . ? C7 C8 Fe1 73.54(18) . . ? C9 C8 H8 124.8 . . ? C7 C8 H8 124.8 . . ? Fe1 C8 H8 122.4 . . ? C10 C9 C8 105.9(3) . . ? C10 C9 C91 126.4(3) . . ? C8 C9 C91 127.4(3) . . ? C10 C9 Fe1 72.50(18) . . ? C8 C9 Fe1 72.35(18) . . ? C91 C9 Fe1 124.7(2) . . ? C9 C10 C6 110.8(3) . . ? C9 C10 Fe1 70.94(18) . . ? C6 C10 Fe1 73.99(18) . . ? C9 C10 H10 124.6 . . ? C6 C10 H10 124.6 . . ? Fe1 C10 H10 122.0 . . ? C14 C11 C1 111.2(3) . . ? C14 C11 C13 105.9(3) . . ? C1 C11 C13 114.4(3) . . ? C14 C11 C12 106.7(3) . . ? C1 C11 C12 108.6(3) . . ? C13 C11 C12 109.8(3) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C23 C21 C22 110.4(3) . . ? C23 C21 C24 105.8(3) . . ? C22 C21 C24 106.0(3) . . ? C23 C21 C2 112.3(3) . . ? C22 C21 C2 112.1(3) . . ? C24 C21 C2 109.8(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C43 C41 C4 111.3(3) . . ? C43 C41 C42 108.5(3) . . ? C4 C41 C42 110.1(3) . . ? C43 C41 C44 109.2(3) . . ? C4 C41 C44 109.1(3) . . ? C42 C41 C44 108.5(3) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C64 C61 C6 114.5(3) . . ? C64 C61 C63 110.4(3) . . ? C6 C61 C63 109.8(3) . . ? C64 C61 C62 105.8(3) . . ? C6 C61 C62 110.2(3) . . ? C63 C61 C62 105.7(3) . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C61 C64 H64A 109.5 . . ? C61 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C61 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C74 C71 C73 106.8(3) . . ? C74 C71 C72 109.5(3) . . ? C73 C71 C72 107.0(3) . . ? C74 C71 C7 111.9(3) . . ? C73 C71 C7 109.5(3) . . ? C72 C71 C7 111.9(3) . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C71 C73 H73A 109.5 . . ? C71 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C71 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C71 C74 H74A 109.5 . . ? C71 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C71 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C93 C91 C9 112.5(3) . . ? C93 C91 C94 109.0(4) . . ? C9 C91 C94 107.9(3) . . ? C93 C91 C92 109.5(4) . . ? C9 C91 C92 110.7(3) . . ? C94 C91 C92 107.1(4) . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C91 C93 H93A 109.5 . . ? C91 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C91 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C91 C94 H94A 109.5 . . ? C91 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C91 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C9 Fe1 C8 36.77(12) . . ? C9 Fe1 C10 36.57(12) . . ? C8 Fe1 C10 60.01(12) . . ? C9 Fe1 C7 62.02(12) . . ? C8 Fe1 C7 36.60(12) . . ? C10 Fe1 C7 60.68(11) . . ? C9 Fe1 C6 61.67(11) . . ? C8 Fe1 C6 60.57(12) . . ? C10 Fe1 C6 36.30(11) . . ? C7 Fe1 C6 36.58(11) . . ? C9 Fe1 I1 130.61(9) . . ? C8 Fe1 I1 165.42(9) . . ? C10 Fe1 I1 105.45(8) . . ? C7 Fe1 I1 139.76(9) . . ? C6 Fe1 I1 108.97(8) . . ? C9 Fe1 I2 113.80(9) . . ? C8 Fe1 I2 97.26(9) . . ? C10 Fe1 I2 150.30(8) . . ? C7 Fe1 I2 113.52(9) . . ? C6 Fe1 I2 149.88(8) . . ? I1 Fe1 I2 95.970(16) . . ? C5 Fe2 C4 36.50(12) . . ? C5 Fe2 C3 59.88(12) . . ? C4 Fe2 C3 36.40(11) . . ? C5 Fe2 C1 36.81(11) . . ? C4 Fe2 C1 61.89(11) . . ? C3 Fe2 C1 60.69(11) . . ? C5 Fe2 C2 60.84(11) . . ? C4 Fe2 C2 61.66(11) . . ? C3 Fe2 C2 36.40(11) . . ? C1 Fe2 C2 36.71(11) . . ? C5 Fe2 I2 104.27(8) . . ? C4 Fe2 I2 128.63(8) . . ? C3 Fe2 I2 163.80(8) . . ? C1 Fe2 I2 109.37(8) . . ? C2 Fe2 I2 141.50(8) . . ? C5 Fe2 I1 153.78(9) . . ? C4 Fe2 I1 117.28(8) . . ? C3 Fe2 I1 98.45(8) . . ? C1 Fe2 I1 147.31(8) . . ? C2 Fe2 I1 111.58(8) . . ? I2 Fe2 I1 95.817(16) . . ? Fe1 I1 Fe2 81.777(16) . . ? Fe2 I2 Fe1 81.777(15) . . ? 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 C5 C1 C2 C3 0.2(3) . . . . ? C11 C1 C2 C3 -172.2(3) . . . . ? Fe2 C1 C2 C3 61.8(2) . . . . ? C5 C1 C2 C21 179.7(3) . . . . ? C11 C1 C2 C21 7.3(6) . . . . ? Fe2 C1 C2 C21 -118.7(3) . . . . ? C5 C1 C2 Fe2 -61.5(2) . . . . ? C11 C1 C2 Fe2 126.0(3) . . . . ? C1 C2 C3 C4 -0.9(3) . . . . ? C21 C2 C3 C4 179.6(3) . . . . ? Fe2 C2 C3 C4 61.5(2) . . . . ? C1 C2 C3 Fe2 -62.3(2) . . . . ? C21 C2 C3 Fe2 118.1(3) . . . . ? C2 C3 C4 C5 1.1(3) . . . . ? Fe2 C3 C4 C5 64.1(2) . . . . ? C2 C3 C4 C41 178.3(3) . . . . ? Fe2 C3 C4 C41 -118.7(3) . . . . ? C2 C3 C4 Fe2 -63.0(2) . . . . ? C3 C4 C5 C1 -1.0(4) . . . . ? C41 C4 C5 C1 -178.1(3) . . . . ? Fe2 C4 C5 C1 64.0(2) . . . . ? C3 C4 C5 Fe2 -65.0(2) . . . . ? C41 C4 C5 Fe2 117.9(3) . . . . ? C2 C1 C5 C4 0.5(3) . . . . ? C11 C1 C5 C4 174.1(3) . . . . ? Fe2 C1 C5 C4 -62.9(2) . . . . ? C2 C1 C5 Fe2 63.4(2) . . . . ? C11 C1 C5 Fe2 -123.0(3) . . . . ? C10 C6 C7 C8 -0.7(3) . . . . ? C61 C6 C7 C8 172.2(3) . . . . ? Fe1 C6 C7 C8 -61.9(2) . . . . ? C10 C6 C7 C71 179.1(3) . . . . ? C61 C6 C7 C71 -8.0(6) . . . . ? Fe1 C6 C7 C71 117.9(4) . . . . ? C10 C6 C7 Fe1 61.2(2) . . . . ? C61 C6 C7 Fe1 -125.9(3) . . . . ? C6 C7 C8 C9 1.7(3) . . . . ? C71 C7 C8 C9 -178.2(3) . . . . ? Fe1 C7 C8 C9 -61.7(2) . . . . ? C6 C7 C8 Fe1 63.3(2) . . . . ? C71 C7 C8 Fe1 -116.5(3) . . . . ? C7 C8 C9 C10 -1.9(4) . . . . ? Fe1 C8 C9 C10 -65.2(2) . . . . ? C7 C8 C9 C91 -176.1(3) . . . . ? Fe1 C8 C9 C91 120.6(3) . . . . ? C7 C8 C9 Fe1 63.3(2) . . . . ? C8 C9 C10 C6 1.4(3) . . . . ? C91 C9 C10 C6 175.7(3) . . . . ? Fe1 C9 C10 C6 -63.7(2) . . . . ? C8 C9 C10 Fe1 65.1(2) . . . . ? C91 C9 C10 Fe1 -120.6(3) . . . . ? C7 C6 C10 C9 -0.4(3) . . . . ? C61 C6 C10 C9 -174.5(3) . . . . ? Fe1 C6 C10 C9 61.8(2) . . . . ? C7 C6 C10 Fe1 -62.2(2) . . . . ? C61 C6 C10 Fe1 123.7(3) . . . . ? C5 C1 C11 C14 22.4(4) . . . . ? C2 C1 C11 C14 -166.0(3) . . . . ? Fe2 C1 C11 C14 -64.3(4) . . . . ? C5 C1 C11 C13 142.3(3) . . . . ? C2 C1 C11 C13 -46.1(5) . . . . ? Fe2 C1 C11 C13 55.6(4) . . . . ? C5 C1 C11 C12 -94.6(3) . . . . ? C2 C1 C11 C12 77.0(4) . . . . ? Fe2 C1 C11 C12 178.6(2) . . . . ? C3 C2 C21 C23 125.8(3) . . . . ? C1 C2 C21 C23 -53.6(4) . . . . ? Fe2 C2 C21 C23 -148.6(2) . . . . ? C3 C2 C21 C22 -109.2(3) . . . . ? C1 C2 C21 C22 71.3(4) . . . . ? Fe2 C2 C21 C22 -23.6(4) . . . . ? C3 C2 C21 C24 8.3(4) . . . . ? C1 C2 C21 C24 -171.1(3) . . . . ? Fe2 C2 C21 C24 94.0(3) . . . . ? C5 C4 C41 C43 -168.6(3) . . . . ? C3 C4 C41 C43 14.8(5) . . . . ? Fe2 C4 C41 C43 -78.0(3) . . . . ? C5 C4 C41 C42 -48.2(4) . . . . ? C3 C4 C41 C42 135.2(3) . . . . ? Fe2 C4 C41 C42 42.4(4) . . . . ? C5 C4 C41 C44 70.8(4) . . . . ? C3 C4 C41 C44 -105.8(4) . . . . ? Fe2 C4 C41 C44 161.4(2) . . . . ? C10 C6 C61 C64 -138.6(3) . . . . ? C7 C6 C61 C64 49.2(5) . . . . ? Fe1 C6 C61 C64 -51.7(4) . . . . ? C10 C6 C61 C63 96.6(3) . . . . ? C7 C6 C61 C63 -75.6(4) . . . . ? Fe1 C6 C61 C63 -176.5(2) . . . . ? C10 C6 C61 C62 -19.5(4) . . . . ? C7 C6 C61 C62 168.4(3) . . . . ? Fe1 C6 C61 C62 67.4(4) . . . . ? C8 C7 C71 C74 107.7(4) . . . . ? C6 C7 C71 C74 -72.1(5) . . . . ? Fe1 C7 C71 C74 23.3(4) . . . . ? C8 C7 C71 C73 -10.5(4) . . . . ? C6 C7 C71 C73 169.7(4) . . . . ? Fe1 C7 C71 C73 -94.9(3) . . . . ? C8 C7 C71 C72 -129.0(3) . . . . ? C6 C7 C71 C72 51.2(5) . . . . ? Fe1 C7 C71 C72 146.7(3) . . . . ? C10 C9 C91 C93 156.7(4) . . . . ? C8 C9 C91 C93 -30.2(5) . . . . ? Fe1 C9 C91 C93 63.5(5) . . . . ? C10 C9 C91 C94 -83.0(4) . . . . ? C8 C9 C91 C94 90.1(4) . . . . ? Fe1 C9 C91 C94 -176.2(3) . . . . ? C10 C9 C91 C92 33.9(5) . . . . ? C8 C9 C91 C92 -153.0(4) . . . . ? Fe1 C9 C91 C92 -59.3(5) . . . . ? C10 C9 Fe1 C8 113.7(3) . . . . ? C91 C9 Fe1 C8 -123.7(4) . . . . ? C8 C9 Fe1 C10 -113.7(3) . . . . ? C91 C9 Fe1 C10 122.5(4) . . . . ? C10 C9 Fe1 C7 77.6(2) . . . . ? C8 C9 Fe1 C7 -36.12(19) . . . . ? C91 C9 Fe1 C7 -159.8(3) . . . . ? C10 C9 Fe1 C6 35.91(18) . . . . ? C8 C9 Fe1 C6 -77.8(2) . . . . ? C91 C9 Fe1 C6 158.5(3) . . . . ? C10 C9 Fe1 I1 -55.5(2) . . . . ? C8 C9 Fe1 I1 -169.21(15) . . . . ? C91 C9 Fe1 I1 67.1(3) . . . . ? C10 C9 Fe1 I2 -177.35(15) . . . . ? C8 C9 Fe1 I2 68.92(19) . . . . ? C91 C9 Fe1 I2 -54.8(3) . . . . ? C7 C8 Fe1 C9 -119.2(3) . . . . ? C9 C8 Fe1 C10 39.03(18) . . . . ? C7 C8 Fe1 C10 -80.1(2) . . . . ? C9 C8 Fe1 C7 119.2(3) . . . . ? C9 C8 Fe1 C6 81.1(2) . . . . ? C7 C8 Fe1 C6 -38.11(18) . . . . ? C9 C8 Fe1 I1 34.4(5) . . . . ? C7 C8 Fe1 I1 -84.8(4) . . . . ? C9 C8 Fe1 I2 -120.61(17) . . . . ? C7 C8 Fe1 I2 120.22(18) . . . . ? C6 C10 Fe1 C9 119.3(3) . . . . ? C9 C10 Fe1 C8 -39.25(19) . . . . ? C6 C10 Fe1 C8 80.1(2) . . . . ? C9 C10 Fe1 C7 -81.6(2) . . . . ? C6 C10 Fe1 C7 37.71(18) . . . . ? C9 C10 Fe1 C6 -119.3(3) . . . . ? C9 C10 Fe1 I1 139.53(17) . . . . ? C6 C10 Fe1 I1 -101.15(17) . . . . ? C9 C10 Fe1 I2 4.9(3) . . . . ? C6 C10 Fe1 I2 124.22(18) . . . . ? C8 C7 Fe1 C9 36.29(19) . . . . ? C6 C7 Fe1 C9 -79.28(19) . . . . ? C71 C7 Fe1 C9 150.5(3) . . . . ? C6 C7 Fe1 C8 -115.6(3) . . . . ? C71 C7 Fe1 C8 114.2(4) . . . . ? C8 C7 Fe1 C10 78.2(2) . . . . ? C6 C7 Fe1 C10 -37.42(18) . . . . ? C71 C7 Fe1 C10 -167.7(3) . . . . ? C8 C7 Fe1 C6 115.6(3) . . . . ? C71 C7 Fe1 C6 -130.3(4) . . . . ? C8 C7 Fe1 I1 157.17(15) . . . . ? C6 C7 Fe1 I1 41.6(2) . . . . ? C71 C7 Fe1 I1 -88.7(3) . . . . ? C8 C7 Fe1 I2 -69.21(19) . . . . ? C6 C7 Fe1 I2 175.22(15) . . . . ? C71 C7 Fe1 I2 45.0(3) . . . . ? C10 C6 Fe1 C9 -36.17(18) . . . . ? C7 C6 Fe1 C9 80.3(2) . . . . ? C61 C6 Fe1 C9 -148.6(3) . . . . ? C10 C6 Fe1 C8 -78.4(2) . . . . ? C7 C6 Fe1 C8 38.13(18) . . . . ? C61 C6 Fe1 C8 169.2(3) . . . . ? C7 C6 Fe1 C10 116.5(3) . . . . ? C61 C6 Fe1 C10 -112.5(3) . . . . ? C10 C6 Fe1 C7 -116.5(3) . . . . ? C61 C6 Fe1 C7 131.0(4) . . . . ? C10 C6 Fe1 I1 90.46(18) . . . . ? C7 C6 Fe1 I1 -153.04(16) . . . . ? C61 C6 Fe1 I1 -22.0(3) . . . . ? C10 C6 Fe1 I2 -125.27(18) . . . . ? C7 C6 Fe1 I2 -8.8(3) . . . . ? C61 C6 Fe1 I2 122.3(2) . . . . ? C1 C5 Fe2 C4 -118.9(3) . . . . ? C4 C5 Fe2 C3 38.70(18) . . . . ? C1 C5 Fe2 C3 -80.25(19) . . . . ? C4 C5 Fe2 C1 118.9(3) . . . . ? C4 C5 Fe2 C2 80.81(19) . . . . ? C1 C5 Fe2 C2 -38.14(18) . . . . ? C4 C5 Fe2 I2 -137.67(16) . . . . ? C1 C5 Fe2 I2 103.39(17) . . . . ? C4 C5 Fe2 I1 1.2(3) . . . . ? C1 C5 Fe2 I1 -117.8(2) . . . . ? C3 C4 Fe2 C5 114.3(3) . . . . ? C41 C4 Fe2 C5 -122.1(3) . . . . ? C5 C4 Fe2 C3 -114.3(3) . . . . ? C41 C4 Fe2 C3 123.6(3) . . . . ? C5 C4 Fe2 C1 -36.48(18) . . . . ? C3 C4 Fe2 C1 77.83(19) . . . . ? C41 C4 Fe2 C1 -158.6(3) . . . . ? C5 C4 Fe2 C2 -78.35(19) . . . . ? C3 C4 Fe2 C2 35.95(18) . . . . ? C41 C4 Fe2 C2 159.5(3) . . . . ? C5 C4 Fe2 I2 56.7(2) . . . . ? C3 C4 Fe2 I2 170.96(14) . . . . ? C41 C4 Fe2 I2 -65.5(3) . . . . ? C5 C4 Fe2 I1 -179.42(15) . . . . ? C3 C4 Fe2 I1 -65.11(19) . . . . ? C41 C4 Fe2 I1 58.5(3) . . . . ? C4 C3 Fe2 C5 -38.80(18) . . . . ? C2 C3 Fe2 C5 80.6(2) . . . . ? C2 C3 Fe2 C4 119.5(3) . . . . ? C4 C3 Fe2 C1 -81.4(2) . . . . ? C2 C3 Fe2 C1 38.02(18) . . . . ? C4 C3 Fe2 C2 -119.5(3) . . . . ? C4 C3 Fe2 I2 -26.1(4) . . . . ? C2 C3 Fe2 I2 93.4(3) . . . . ? C4 C3 Fe2 I1 125.40(17) . . . . ? C2 C3 Fe2 I1 -115.15(17) . . . . ? C2 C1 Fe2 C5 -115.6(3) . . . . ? C11 C1 Fe2 C5 113.2(3) . . . . ? C5 C1 Fe2 C4 36.16(18) . . . . ? C2 C1 Fe2 C4 -79.39(19) . . . . ? C11 C1 Fe2 C4 149.3(3) . . . . ? C5 C1 Fe2 C3 77.9(2) . . . . ? C2 C1 Fe2 C3 -37.69(18) . . . . ? C11 C1 Fe2 C3 -169.0(3) . . . . ? C5 C1 Fe2 C2 115.6(3) . . . . ? C11 C1 Fe2 C2 -131.3(4) . . . . ? C5 C1 Fe2 I2 -88.06(18) . . . . ? C2 C1 Fe2 I2 156.39(16) . . . . ? C11 C1 Fe2 I2 25.1(3) . . . . ? C5 C1 Fe2 I1 133.63(17) . . . . ? C2 C1 Fe2 I1 18.1(3) . . . . ? C11 C1 Fe2 I1 -113.2(3) . . . . ? C3 C2 Fe2 C5 -77.8(2) . . . . ? C1 C2 Fe2 C5 38.25(18) . . . . ? C21 C2 Fe2 C5 167.7(3) . . . . ? C3 C2 Fe2 C4 -35.95(18) . . . . ? C1 C2 Fe2 C4 80.09(19) . . . . ? C21 C2 Fe2 C4 -150.4(3) . . . . ? C1 C2 Fe2 C3 116.0(3) . . . . ? C21 C2 Fe2 C3 -114.5(3) . . . . ? C3 C2 Fe2 C1 -116.0(3) . . . . ? C21 C2 Fe2 C1 129.5(3) . . . . ? C3 C2 Fe2 I2 -153.42(15) . . . . ? C1 C2 Fe2 I2 -37.4(2) . . . . ? C21 C2 Fe2 I2 92.1(3) . . . . ? C3 C2 Fe2 I1 74.34(18) . . . . ? C1 C2 Fe2 I1 -169.62(15) . . . . ? C21 C2 Fe2 I1 -40.2(3) . . . . ? C9 Fe1 I1 Fe2 -112.42(11) . . . . ? C8 Fe1 I1 Fe2 -138.9(3) . . . . ? C10 Fe1 I1 Fe2 -143.04(8) . . . . ? C7 Fe1 I1 Fe2 154.34(13) . . . . ? C6 Fe1 I1 Fe2 179.06(8) . . . . ? I2 Fe1 I1 Fe2 16.198(16) . . . . ? C5 Fe2 I1 Fe1 -156.50(19) . . . . ? C4 Fe2 I1 Fe1 -155.72(9) . . . . ? C3 Fe2 I1 Fe1 171.31(8) . . . . ? C1 Fe2 I1 Fe1 124.52(15) . . . . ? C2 Fe2 I1 Fe1 136.02(9) . . . . ? I2 Fe2 I1 Fe1 -16.385(16) . . . . ? C5 Fe2 I2 Fe1 179.17(8) . . . . ? C4 Fe2 I2 Fe1 148.33(11) . . . . ? C3 Fe2 I2 Fe1 167.8(3) . . . . ? C1 Fe2 I2 Fe1 -142.66(9) . . . . ? C2 Fe2 I2 Fe1 -120.04(13) . . . . ? I1 Fe2 I2 Fe1 16.173(16) . . . . ? C9 Fe1 I2 Fe2 123.18(9) . . . . ? C8 Fe1 I2 Fe2 157.45(9) . . . . ? C10 Fe1 I2 Fe2 119.99(16) . . . . ? C7 Fe1 I2 Fe2 -168.37(9) . . . . ? C6 Fe1 I2 Fe2 -162.68(16) . . . . ? I1 Fe1 I2 Fe2 -16.409(16) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 67.97 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.915 _refine_diff_density_min -0.833 _refine_diff_density_rms 0.103 # Attachment '- c09336.cif' data_c09336a _database_code_depnum_ccdc_archive 'CCDC 824919' #TrackingRef '- c09336.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H58 Fe' _chemical_formula_weight 522.65 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 20.4092(4) _cell_length_b 11.1680(2) _cell_length_c 27.5120(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.0860(10) _cell_angle_gamma 90.00 _cell_volume 6235.5(2) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4720 _cell_measurement_theta_min 2.57 _cell_measurement_theta_max 67.95 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.113 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2304 _exptl_absorpt_coefficient_mu 3.989 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.5257 _exptl_absorpt_correction_T_max 0.5713 _exptl_absorpt_process_details '(Bruker SADABS, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30254 _diffrn_reflns_av_R_equivalents 0.0545 _diffrn_reflns_av_sigmaI/netI 0.0712 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 68.22 _reflns_number_total 10999 _reflns_number_gt 8649 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0342P)^2^+2.0982P] 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 10999 _refine_ls_number_parameters 667 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0617 _refine_ls_R_factor_gt 0.0435 _refine_ls_wR_factor_ref 0.1083 _refine_ls_wR_factor_gt 0.1004 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 1.14926(11) -0.24835(19) 0.02966(8) 0.0165(5) Uani 1 1 d . . . C2 C 1.17729(11) -0.33427(19) 0.06555(8) 0.0166(5) Uani 1 1 d . . . C3 C 1.12911(11) -0.35128(19) 0.09938(8) 0.0164(5) Uani 1 1 d . . . H3 H 1.1347 -0.4018 0.1273 0.020 Uiso 1 1 calc R . . C4 C 1.07191(11) -0.2818(2) 0.08524(8) 0.0181(5) Uani 1 1 d . . . C5 C 1.08612(11) -0.2166(2) 0.04381(8) 0.0176(5) Uani 1 1 d . . . H5 H 1.0575 -0.1590 0.0274 0.021 Uiso 1 1 calc R . . C6 C 1.14369(10) 0.00532(19) 0.12430(8) 0.0155(4) Uani 1 1 d . . . C7 C 1.20982(10) -0.00976(19) 0.10989(8) 0.0150(4) Uani 1 1 d . . . C8 C 1.23988(10) -0.10224(19) 0.14021(8) 0.0161(4) Uani 1 1 d . . . H8 H 1.2829 -0.1327 0.1380 0.019 Uiso 1 1 calc R . . C9 C 1.19733(10) -0.14266(19) 0.17405(8) 0.0150(4) Uani 1 1 d . . . C10 C 1.13790(11) -0.07837(19) 0.16289(8) 0.0159(4) Uani 1 1 d . . . H10 H 1.0993 -0.0894 0.1789 0.019 Uiso 1 1 calc R . . C11 C 1.16165(11) -0.2205(2) -0.02371(8) 0.0189(5) Uani 1 1 d . . . C12 C 1.12426(13) -0.3183(2) -0.05534(9) 0.0279(6) Uani 1 1 d . . . H12A H 1.1283 -0.3026 -0.0899 0.042 Uiso 1 1 calc R . . H12B H 1.0776 -0.3173 -0.0497 0.042 Uiso 1 1 calc R . . H12C H 1.1432 -0.3969 -0.0464 0.042 Uiso 1 1 calc R . . C13 C 1.23290(12) -0.2165(2) -0.03659(9) 0.0256(5) Uani 1 1 d . . . H13A H 1.2329 -0.2056 -0.0719 0.038 Uiso 1 1 calc R . . H13B H 1.2551 -0.2918 -0.0267 0.038 Uiso 1 1 calc R . . H13C H 1.2562 -0.1496 -0.0194 0.038 Uiso 1 1 calc R . . C14 C 1.13027(11) -0.1007(2) -0.04046(8) 0.0235(5) Uani 1 1 d . . . H14A H 1.1470 -0.0373 -0.0178 0.035 Uiso 1 1 calc R . . H14B H 1.0823 -0.1062 -0.0409 0.035 Uiso 1 1 calc R . . H14C H 1.1415 -0.0819 -0.0734 0.035 Uiso 1 1 calc R . . C21 C 1.23872(11) -0.4157(2) 0.06773(8) 0.0199(5) Uani 1 1 d . . . C22 C 1.23285(13) -0.5020(2) 0.02360(9) 0.0283(6) Uani 1 1 d . . . H22A H 1.2364 -0.4566 -0.0065 0.042 Uiso 1 1 calc R . . H22B H 1.1901 -0.5428 0.0214 0.042 Uiso 1 1 calc R . . H22C H 1.2683 -0.5615 0.0279 0.042 Uiso 1 1 calc R . . C23 C 1.24298(12) -0.4964(2) 0.11319(9) 0.0242(5) Uani 1 1 d . . . H23A H 1.2840 -0.5426 0.1154 0.036 Uiso 1 1 calc R . . H23B H 1.2053 -0.5513 0.1107 0.036 Uiso 1 1 calc R . . H23C H 1.2423 -0.4467 0.1425 0.036 Uiso 1 1 calc R . . C24 C 1.30387(11) -0.3464(2) 0.07011(9) 0.0250(5) Uani 1 1 d . . . H24A H 1.3401 -0.4024 0.0669 0.038 Uiso 1 1 calc R . . H24B H 1.3114 -0.3045 0.1015 0.038 Uiso 1 1 calc R . . H24C H 1.3017 -0.2879 0.0434 0.038 Uiso 1 1 calc R . . C41 C 1.00404(11) -0.3027(2) 0.10211(9) 0.0225(5) Uani 1 1 d . . . C42 C 0.98442(13) -0.4313(2) 0.08641(10) 0.0352(7) Uani 1 1 d . . . H42A H 0.9862 -0.4399 0.0511 0.053 Uiso 1 1 calc R . . H42B H 0.9396 -0.4476 0.0943 0.053 Uiso 1 1 calc R . . H42C H 1.0150 -0.4881 0.1039 0.053 Uiso 1 1 calc R . . C43 C 0.95253(12) -0.2178(3) 0.07636(9) 0.0292(6) Uani 1 1 d . . . H43A H 0.9657 -0.1347 0.0835 0.044 Uiso 1 1 calc R . . H43B H 0.9096 -0.2330 0.0881 0.044 Uiso 1 1 calc R . . H43C H 0.9493 -0.2314 0.0410 0.044 Uiso 1 1 calc R . . C44 C 1.00285(12) -0.2938(2) 0.15743(9) 0.0282(6) Uani 1 1 d . . . H44A H 1.0366 -0.3468 0.1738 0.042 Uiso 1 1 calc R . . H44B H 0.9594 -0.3179 0.1660 0.042 Uiso 1 1 calc R . . H44C H 1.0118 -0.2110 0.1679 0.042 Uiso 1 1 calc R . . C61 C 1.09031(11) 0.1002(2) 0.11081(8) 0.0186(5) Uani 1 1 d . . . C62 C 1.06499(11) 0.1041(2) 0.05631(8) 0.0223(5) Uani 1 1 d . . . H62A H 1.1025 0.1070 0.0369 0.033 Uiso 1 1 calc R . . H62B H 1.0376 0.1754 0.0496 0.033 Uiso 1 1 calc R . . H62C H 1.0387 0.0322 0.0477 0.033 Uiso 1 1 calc R . . C63 C 1.11653(12) 0.2242(2) 0.12831(9) 0.0252(5) Uani 1 1 d . . . H63A H 1.1324 0.2204 0.1632 0.038 Uiso 1 1 calc R . . H63B H 1.0810 0.2834 0.1231 0.038 Uiso 1 1 calc R . . H63C H 1.1529 0.2476 0.1097 0.038 Uiso 1 1 calc R . . C64 C 1.03000(11) 0.0767(2) 0.13876(9) 0.0244(5) Uani 1 1 d . . . H64A H 1.0138 -0.0048 0.1319 0.037 Uiso 1 1 calc R . . H64B H 0.9952 0.1343 0.1282 0.037 Uiso 1 1 calc R . . H64C H 1.0427 0.0856 0.1739 0.037 Uiso 1 1 calc R . . C71 C 1.25612(11) 0.0696(2) 0.08257(8) 0.0181(5) Uani 1 1 d . . . C72 C 1.31035(12) -0.0077(2) 0.06364(9) 0.0252(5) Uani 1 1 d . . . H72A H 1.2902 -0.0753 0.0449 0.038 Uiso 1 1 calc R . . H72B H 1.3398 -0.0379 0.0914 0.038 Uiso 1 1 calc R . . H72C H 1.3357 0.0409 0.0426 0.038 Uiso 1 1 calc R . . C73 C 1.29023(12) 0.1565(2) 0.12087(9) 0.0232(5) Uani 1 1 d . . . H73A H 1.3229 0.2043 0.1059 0.035 Uiso 1 1 calc R . . H73B H 1.3122 0.1106 0.1483 0.035 Uiso 1 1 calc R . . H73C H 1.2572 0.2097 0.1328 0.035 Uiso 1 1 calc R . . C74 C 1.22559(12) 0.1441(2) 0.03922(9) 0.0252(5) Uani 1 1 d . . . H74A H 1.2600 0.1919 0.0262 0.038 Uiso 1 1 calc R . . H74B H 1.1919 0.1975 0.0501 0.038 Uiso 1 1 calc R . . H74C H 1.2053 0.0906 0.0137 0.038 Uiso 1 1 calc R . . C91 C 1.21686(11) -0.2123(2) 0.22104(8) 0.0193(5) Uani 1 1 d . . . C92 C 1.16644(12) -0.3066(2) 0.23177(8) 0.0236(5) Uani 1 1 d . . . H92A H 1.1230 -0.2691 0.2318 0.035 Uiso 1 1 calc R . . H92B H 1.1794 -0.3425 0.2639 0.035 Uiso 1 1 calc R . . H92C H 1.1644 -0.3690 0.2066 0.035 Uiso 1 1 calc R . . C93 C 1.22178(13) -0.1185(2) 0.26280(9) 0.0274(6) Uani 1 1 d . . . H93A H 1.2518 -0.0542 0.2553 0.041 Uiso 1 1 calc R . . H93B H 1.2386 -0.1570 0.2936 0.041 Uiso 1 1 calc R . . H93C H 1.1780 -0.0850 0.2658 0.041 Uiso 1 1 calc R . . C94 C 1.28488(11) -0.2695(2) 0.22124(9) 0.0238(5) Uani 1 1 d . . . H94A H 1.2851 -0.3234 0.1931 0.036 Uiso 1 1 calc R . . H94B H 1.2952 -0.3151 0.2515 0.036 Uiso 1 1 calc R . . H94C H 1.3180 -0.2067 0.2192 0.036 Uiso 1 1 calc R . . C101 C 0.90170(10) 0.06238(19) 0.36664(8) 0.0158(4) Uani 1 1 d . . . C102 C 0.96679(10) 0.08406(19) 0.35161(8) 0.0164(5) Uani 1 1 d . . . C103 C 0.99725(11) 0.17041(19) 0.38498(8) 0.0166(5) Uani 1 1 d . . . H103 H 1.0399 0.2032 0.3832 0.020 Uiso 1 1 calc R . . C104 C 0.95569(11) 0.20066(19) 0.42108(8) 0.0169(5) Uani 1 1 d . . . C105 C 0.89670(11) 0.13727(19) 0.40841(8) 0.0162(4) Uani 1 1 d . . . H105 H 0.8586 0.1433 0.4253 0.019 Uiso 1 1 calc R . . C106 C 0.90296(11) 0.34098(19) 0.28164(8) 0.0166(5) Uani 1 1 d . . . C107 C 0.93046(10) 0.41734(19) 0.32128(8) 0.0160(5) Uani 1 1 d . . . C108 C 0.88243(11) 0.42189(19) 0.35581(8) 0.0176(5) Uani 1 1 d . . . H108 H 0.8875 0.4655 0.3856 0.021 Uiso 1 1 calc R . . C109 C 0.82658(11) 0.3526(2) 0.33930(8) 0.0180(5) Uani 1 1 d . . . C110 C 0.84087(11) 0.2996(2) 0.29481(8) 0.0174(5) Uani 1 1 d . . . H110 H 0.8131 0.2442 0.2763 0.021 Uiso 1 1 calc R . . C111 C 0.84928(11) -0.0333(2) 0.35150(8) 0.0203(5) Uani 1 1 d . . . C112 C 0.87871(12) -0.1593(2) 0.36129(9) 0.0252(5) Uani 1 1 d . . . H11A H 0.9128 -0.1739 0.3394 0.038 Uiso 1 1 calc R . . H11B H 0.8438 -0.2194 0.3553 0.038 Uiso 1 1 calc R . . H11C H 0.8982 -0.1646 0.3953 0.038 Uiso 1 1 calc R . . C113 C 0.81900(11) -0.0232(2) 0.29814(8) 0.0222(5) Uani 1 1 d . . . H11D H 0.8543 -0.0167 0.2767 0.033 Uiso 1 1 calc R . . H11E H 0.7910 0.0482 0.2943 0.033 Uiso 1 1 calc R . . H11F H 0.7924 -0.0945 0.2893 0.033 Uiso 1 1 calc R . . C114 C 0.79213(11) -0.0246(2) 0.38395(8) 0.0246(5) Uani 1 1 d . . . H11G H 0.7578 -0.0826 0.3727 0.037 Uiso 1 1 calc R . . H11H H 0.7736 0.0564 0.3818 0.037 Uiso 1 1 calc R . . H11I H 0.8087 -0.0421 0.4179 0.037 Uiso 1 1 calc R . . C121 C 1.01223(11) 0.0145(2) 0.31976(8) 0.0180(5) Uani 1 1 d . . . C122 C 1.04808(12) -0.0823(2) 0.35281(9) 0.0238(5) Uani 1 1 d . . . H12D H 1.0792 -0.1255 0.3344 0.036 Uiso 1 1 calc R . . H12E H 1.0157 -0.1386 0.3635 0.036 Uiso 1 1 calc R . . H12F H 1.0721 -0.0441 0.3815 0.036 Uiso 1 1 calc R . . C123 C 1.06541(11) 0.0982(2) 0.30373(9) 0.0235(5) Uani 1 1 d . . . H12G H 1.0889 0.0579 0.2791 0.035 Uiso 1 1 calc R . . H12H H 1.0966 0.1187 0.3321 0.035 Uiso 1 1 calc R . . H12I H 1.0448 0.1714 0.2897 0.035 Uiso 1 1 calc R . . C124 C 0.97979(11) -0.0455(2) 0.27316(8) 0.0236(5) Uani 1 1 d . . . H12J H 0.9586 0.0156 0.2513 0.035 Uiso 1 1 calc R . . H12K H 0.9466 -0.1030 0.2817 0.035 Uiso 1 1 calc R . . H12L H 1.0134 -0.0873 0.2567 0.035 Uiso 1 1 calc R . . C141 C 0.97600(11) 0.2613(2) 0.47030(8) 0.0195(5) Uani 1 1 d . . . C142 C 0.97609(14) 0.1633(2) 0.50961(9) 0.0333(6) Uani 1 1 d . . . H14D H 0.9891 0.1982 0.5419 0.050 Uiso 1 1 calc R . . H14E H 1.0074 0.1003 0.5030 0.050 Uiso 1 1 calc R . . H14F H 0.9318 0.1289 0.5090 0.050 Uiso 1 1 calc R . . C143 C 0.92801(12) 0.3587(2) 0.48264(9) 0.0266(6) Uani 1 1 d . . . H14G H 0.9302 0.4261 0.4601 0.040 Uiso 1 1 calc R . . H14H H 0.9399 0.3862 0.5162 0.040 Uiso 1 1 calc R . . H14I H 0.8831 0.3262 0.4795 0.040 Uiso 1 1 calc R . . C144 C 1.04565(12) 0.3119(2) 0.47316(9) 0.0265(6) Uani 1 1 d . . . H14J H 1.0484 0.3697 0.4466 0.040 Uiso 1 1 calc R . . H14K H 1.0770 0.2466 0.4700 0.040 Uiso 1 1 calc R . . H14L H 1.0563 0.3520 0.5047 0.040 Uiso 1 1 calc R . . C161 C 0.91359(11) 0.3327(2) 0.22696(8) 0.0184(5) Uani 1 1 d . . . C162 C 0.98435(11) 0.3361(2) 0.21293(9) 0.0228(5) Uani 1 1 d . . . H16A H 1.0063 0.4090 0.2262 0.034 Uiso 1 1 calc R . . H16B H 0.9834 0.3359 0.1772 0.034 Uiso 1 1 calc R . . H16C H 1.0085 0.2657 0.2264 0.034 Uiso 1 1 calc R . . C163 C 0.87561(11) 0.4396(2) 0.20198(8) 0.0216(5) Uani 1 1 d . . . H16D H 0.8963 0.5146 0.2140 0.032 Uiso 1 1 calc R . . H16E H 0.8298 0.4377 0.2096 0.032 Uiso 1 1 calc R . . H16F H 0.8766 0.4342 0.1665 0.032 Uiso 1 1 calc R . . C164 C 0.88133(12) 0.2182(2) 0.20413(8) 0.0246(5) Uani 1 1 d . . . H16G H 0.8947 0.2070 0.1713 0.037 Uiso 1 1 calc R . . H16H H 0.8333 0.2258 0.2021 0.037 Uiso 1 1 calc R . . H16I H 0.8955 0.1490 0.2245 0.037 Uiso 1 1 calc R . . C171 C 0.99150(11) 0.4991(2) 0.32678(8) 0.0197(5) Uani 1 1 d . . . C172 C 1.05649(11) 0.4312(2) 0.32368(9) 0.0243(5) Uani 1 1 d . . . H17A H 1.0657 0.3804 0.3526 0.036 Uiso 1 1 calc R . . H17B H 1.0925 0.4887 0.3222 0.036 Uiso 1 1 calc R . . H17C H 1.0527 0.3812 0.2942 0.036 Uiso 1 1 calc R . . C173 C 0.99745(12) 0.5635(2) 0.37648(9) 0.0261(5) Uani 1 1 d . . . H17D H 0.9980 0.5041 0.4028 0.039 Uiso 1 1 calc R . . H17E H 0.9598 0.6173 0.3779 0.039 Uiso 1 1 calc R . . H17F H 1.0384 0.6100 0.3805 0.039 Uiso 1 1 calc R . . C174 C 0.98436(12) 0.5995(2) 0.28814(9) 0.0242(5) Uani 1 1 d . . . H17G H 1.0194 0.6589 0.2956 0.036 Uiso 1 1 calc R . . H17H H 0.9413 0.6383 0.2885 0.036 Uiso 1 1 calc R . . H17I H 0.9879 0.5653 0.2557 0.036 Uiso 1 1 calc R . . C191 C 0.75816(11) 0.3630(2) 0.35660(9) 0.0235(5) Uani 1 1 d . . . C192 C 0.75818(12) 0.3491(3) 0.41172(9) 0.0296(6) Uani 1 1 d . . . H19A H 0.7702 0.2667 0.4212 0.044 Uiso 1 1 calc R . . H19B H 0.7141 0.3669 0.4209 0.044 Uiso 1 1 calc R . . H19C H 0.7902 0.4046 0.4285 0.044 Uiso 1 1 calc R . . C193 C 0.70930(11) 0.2743(3) 0.33027(9) 0.0280(6) Uani 1 1 d . . . H19D H 0.7250 0.1923 0.3368 0.042 Uiso 1 1 calc R . . H19E H 0.7056 0.2896 0.2950 0.042 Uiso 1 1 calc R . . H19F H 0.6660 0.2841 0.3422 0.042 Uiso 1 1 calc R . . C194 C 0.73446(12) 0.4909(2) 0.34229(9) 0.0295(6) Uani 1 1 d . . . H19G H 0.6893 0.5019 0.3506 0.044 Uiso 1 1 calc R . . H19H H 0.7356 0.5024 0.3071 0.044 Uiso 1 1 calc R . . H19I H 0.7635 0.5495 0.3602 0.044 Uiso 1 1 calc R . . Fe1 Fe 1.156003(16) -0.17339(3) 0.101572(12) 0.01323(9) Uani 1 1 d . . . Fe2 Fe 0.911869(16) 0.24611(3) 0.350361(12) 0.01351(9) 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 C1 0.0176(11) 0.0146(10) 0.0173(12) -0.0039(9) 0.0012(9) -0.0024(9) C2 0.0189(12) 0.0126(10) 0.0183(12) -0.0047(9) 0.0013(9) -0.0027(9) C3 0.0195(12) 0.0115(10) 0.0178(12) 0.0007(9) 0.0010(9) -0.0042(9) C4 0.0183(12) 0.0169(11) 0.0192(12) -0.0010(9) 0.0022(9) -0.0032(9) C5 0.0169(11) 0.0179(11) 0.0175(12) -0.0015(9) -0.0003(9) -0.0030(9) C6 0.0165(11) 0.0144(10) 0.0153(11) -0.0055(9) 0.0000(8) -0.0022(9) C7 0.0159(11) 0.0129(10) 0.0158(11) -0.0046(9) 0.0007(8) -0.0017(9) C8 0.0127(11) 0.0166(10) 0.0184(12) -0.0031(9) -0.0006(8) -0.0021(9) C9 0.0168(11) 0.0137(10) 0.0140(11) -0.0024(9) -0.0005(8) -0.0009(9) C10 0.0174(11) 0.0161(10) 0.0145(11) -0.0030(9) 0.0027(8) -0.0021(9) C11 0.0223(12) 0.0180(11) 0.0164(12) -0.0017(9) 0.0025(9) -0.0029(10) C12 0.0368(15) 0.0281(13) 0.0186(13) -0.0030(10) 0.0010(10) -0.0088(11) C13 0.0254(13) 0.0315(13) 0.0208(13) 0.0009(10) 0.0072(10) 0.0003(11) C14 0.0247(13) 0.0273(12) 0.0191(13) 0.0041(10) 0.0046(10) -0.0014(11) C21 0.0226(12) 0.0132(10) 0.0241(13) -0.0009(9) 0.0040(9) 0.0021(9) C22 0.0351(15) 0.0180(11) 0.0321(14) -0.0050(10) 0.0045(11) 0.0036(11) C23 0.0246(13) 0.0204(12) 0.0275(13) 0.0041(10) 0.0027(10) 0.0030(10) C24 0.0212(13) 0.0212(12) 0.0334(14) 0.0005(10) 0.0061(10) 0.0029(10) C41 0.0178(12) 0.0272(12) 0.0229(13) 0.0022(10) 0.0041(9) -0.0046(10) C42 0.0275(14) 0.0347(15) 0.0452(17) -0.0050(13) 0.0118(12) -0.0146(12) C43 0.0176(12) 0.0407(15) 0.0298(14) 0.0053(12) 0.0055(10) -0.0012(12) C44 0.0197(13) 0.0396(15) 0.0264(14) 0.0050(11) 0.0075(10) -0.0088(11) C61 0.0173(11) 0.0173(11) 0.0216(12) -0.0006(9) 0.0038(9) 0.0035(9) C62 0.0187(12) 0.0225(12) 0.0253(13) 0.0035(10) 0.0004(9) 0.0052(10) C63 0.0261(13) 0.0205(12) 0.0289(14) -0.0017(10) 0.0016(10) 0.0065(10) C64 0.0221(12) 0.0255(12) 0.0260(13) 0.0003(10) 0.0049(10) 0.0083(10) C71 0.0191(12) 0.0154(11) 0.0196(12) 0.0016(9) 0.0009(9) -0.0015(9) C72 0.0283(13) 0.0238(12) 0.0253(13) -0.0002(10) 0.0116(10) -0.0026(11) C73 0.0229(12) 0.0187(11) 0.0276(13) -0.0017(10) 0.0009(10) -0.0018(10) C74 0.0251(13) 0.0266(12) 0.0241(13) 0.0061(10) 0.0031(10) -0.0051(11) C91 0.0232(12) 0.0178(11) 0.0165(12) 0.0004(9) 0.0009(9) 0.0009(10) C92 0.0244(13) 0.0261(13) 0.0201(13) 0.0091(10) 0.0016(10) -0.0023(10) C93 0.0401(15) 0.0227(12) 0.0186(13) -0.0004(10) -0.0004(10) 0.0043(11) C94 0.0242(13) 0.0247(12) 0.0218(13) 0.0042(10) -0.0014(10) 0.0020(10) C101 0.0168(11) 0.0143(10) 0.0163(11) 0.0034(9) 0.0014(8) 0.0022(9) C102 0.0166(11) 0.0143(10) 0.0180(12) 0.0026(9) 0.0010(9) 0.0013(9) C103 0.0146(11) 0.0147(10) 0.0200(12) 0.0009(9) 0.0004(9) 0.0017(9) C104 0.0189(12) 0.0130(10) 0.0182(12) 0.0026(9) 0.0004(9) 0.0026(9) C105 0.0165(11) 0.0171(10) 0.0151(11) 0.0030(9) 0.0031(8) 0.0026(9) C106 0.0165(11) 0.0153(10) 0.0175(12) 0.0023(9) 0.0001(9) 0.0035(9) C107 0.0189(12) 0.0111(10) 0.0174(11) 0.0007(8) -0.0005(9) 0.0030(9) C108 0.0223(12) 0.0124(10) 0.0178(12) -0.0001(9) 0.0006(9) 0.0062(9) C109 0.0194(12) 0.0182(11) 0.0166(11) 0.0029(9) 0.0033(9) 0.0054(9) C110 0.0155(11) 0.0189(11) 0.0170(12) 0.0012(9) -0.0013(9) 0.0017(9) C111 0.0180(12) 0.0191(11) 0.0237(13) 0.0007(9) 0.0023(9) -0.0029(10) C112 0.0259(13) 0.0180(11) 0.0315(14) 0.0009(10) 0.0027(10) -0.0037(10) C113 0.0194(12) 0.0241(12) 0.0228(13) -0.0041(10) 0.0014(9) -0.0064(10) C114 0.0206(13) 0.0282(13) 0.0254(13) -0.0007(10) 0.0041(10) -0.0065(10) C121 0.0162(11) 0.0161(11) 0.0221(12) -0.0027(9) 0.0036(9) 0.0006(9) C122 0.0245(13) 0.0216(12) 0.0259(13) -0.0009(10) 0.0046(10) 0.0060(10) C123 0.0229(13) 0.0215(12) 0.0275(13) -0.0026(10) 0.0092(10) 0.0027(10) C124 0.0219(13) 0.0260(13) 0.0236(13) -0.0062(10) 0.0055(10) 0.0018(10) C141 0.0202(12) 0.0195(11) 0.0185(12) -0.0012(9) -0.0001(9) 0.0021(10) C142 0.0532(18) 0.0259(13) 0.0189(13) 0.0015(11) -0.0045(12) -0.0038(13) C143 0.0271(13) 0.0330(14) 0.0190(13) -0.0110(11) -0.0012(10) 0.0065(11) C144 0.0228(13) 0.0311(14) 0.0248(13) -0.0089(11) -0.0009(10) 0.0008(11) C161 0.0199(12) 0.0195(11) 0.0163(12) 0.0005(9) 0.0040(9) -0.0001(10) C162 0.0219(12) 0.0259(12) 0.0214(13) -0.0014(10) 0.0055(9) 0.0022(10) C163 0.0210(12) 0.0246(12) 0.0196(12) 0.0022(10) 0.0030(9) 0.0011(10) C164 0.0306(14) 0.0259(12) 0.0178(12) -0.0022(10) 0.0051(10) -0.0032(11) C171 0.0214(12) 0.0149(11) 0.0223(12) 0.0003(9) 0.0003(9) -0.0014(9) C172 0.0178(12) 0.0225(12) 0.0316(14) 0.0018(10) -0.0023(10) -0.0051(10) C173 0.0320(14) 0.0210(12) 0.0247(13) -0.0033(10) -0.0005(10) -0.0076(11) C174 0.0295(13) 0.0183(11) 0.0247(13) 0.0010(10) 0.0019(10) -0.0037(10) C191 0.0171(12) 0.0320(13) 0.0221(13) 0.0021(10) 0.0057(9) 0.0067(11) C192 0.0224(13) 0.0443(15) 0.0229(14) 0.0021(12) 0.0071(10) 0.0096(12) C193 0.0148(12) 0.0401(15) 0.0292(14) 0.0029(11) 0.0036(10) 0.0030(11) C194 0.0241(13) 0.0371(15) 0.0275(14) 0.0014(11) 0.0038(10) 0.0159(12) Fe1 0.01321(18) 0.01291(16) 0.01358(18) 0.00003(13) 0.00141(13) -0.00053(13) Fe2 0.01303(18) 0.01325(17) 0.01432(18) -0.00058(13) 0.00183(13) 0.00092(13) _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 C1 C5 1.430(3) . ? C1 C2 1.450(3) . ? C1 C11 1.548(3) . ? C1 Fe1 2.139(2) . ? C2 C3 1.437(3) . ? C2 C21 1.545(3) . ? C2 Fe1 2.119(2) . ? C3 C4 1.421(3) . ? C3 Fe1 2.060(2) . ? C3 H3 0.9500 . ? C4 C5 1.409(3) . ? C4 C41 1.525(3) . ? C4 Fe1 2.110(2) . ? C5 Fe1 2.077(2) . ? C5 H5 0.9500 . ? C6 C10 1.429(3) . ? C6 C7 1.456(3) . ? C6 C61 1.537(3) . ? C6 Fe1 2.114(2) . ? C7 C8 1.425(3) . ? C7 C71 1.547(3) . ? C7 Fe1 2.132(2) . ? C8 C9 1.413(3) . ? C8 Fe1 2.075(2) . ? C8 H8 0.9500 . ? C9 C10 1.415(3) . ? C9 C91 1.525(3) . ? C9 Fe1 2.109(2) . ? C10 Fe1 2.059(2) . ? C10 H10 0.9500 . ? C11 C13 1.533(3) . ? C11 C14 1.533(3) . ? C11 C12 1.546(3) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C21 C24 1.534(3) . ? C21 C23 1.536(3) . ? C21 C22 1.545(3) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C41 C44 1.528(3) . ? C41 C43 1.533(3) . ? C41 C42 1.539(3) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C61 C62 1.534(3) . ? C61 C64 1.541(3) . ? C61 C63 1.543(3) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C71 C74 1.532(3) . ? C71 C72 1.537(3) . ? C71 C73 1.543(3) . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C91 C92 1.523(3) . ? C91 C94 1.528(3) . ? C91 C93 1.550(3) . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C101 C105 1.434(3) . ? C101 C102 1.453(3) . ? C101 C111 1.538(3) . ? C101 Fe2 2.115(2) . ? C102 C103 1.428(3) . ? C102 C121 1.550(3) . ? C102 Fe2 2.127(2) . ? C103 C104 1.414(3) . ? C103 Fe2 2.075(2) . ? C103 H103 0.9500 . ? C104 C105 1.408(3) . ? C104 C141 1.531(3) . ? C104 Fe2 2.115(2) . ? C105 Fe2 2.056(2) . ? C105 H105 0.9500 . ? C106 C110 1.431(3) . ? C106 C107 1.450(3) . ? C106 C161 1.545(3) . ? C106 Fe2 2.158(2) . ? C107 C108 1.436(3) . ? C107 C171 1.539(3) . ? C107 Fe2 2.122(2) . ? C108 C109 1.412(3) . ? C108 Fe2 2.063(2) . ? C108 H108 0.9500 . ? C109 C110 1.418(3) . ? C109 C191 1.527(3) . ? C109 Fe2 2.103(2) . ? C110 Fe2 2.079(2) . ? C110 H110 0.9500 . ? C111 C113 1.535(3) . ? C111 C112 1.543(3) . ? C111 C114 1.545(3) . ? C112 H11A 0.9800 . ? C112 H11B 0.9800 . ? C112 H11C 0.9800 . ? C113 H11D 0.9800 . ? C113 H11E 0.9800 . ? C113 H11F 0.9800 . ? C114 H11G 0.9800 . ? C114 H11H 0.9800 . ? C114 H11I 0.9800 . ? C121 C123 1.532(3) . ? C121 C124 1.533(3) . ? C121 C122 1.546(3) . ? C122 H12D 0.9800 . ? C122 H12E 0.9800 . ? C122 H12F 0.9800 . ? C123 H12G 0.9800 . ? C123 H12H 0.9800 . ? C123 H12I 0.9800 . ? C124 H12J 0.9800 . ? C124 H12K 0.9800 . ? C124 H12L 0.9800 . ? C141 C144 1.524(3) . ? C141 C143 1.526(3) . ? C141 C142 1.539(3) . ? C142 H14D 0.9800 . ? C142 H14E 0.9800 . ? C142 H14F 0.9800 . ? C143 H14G 0.9800 . ? C143 H14H 0.9800 . ? C143 H14I 0.9800 . ? C144 H14J 0.9800 . ? C144 H14K 0.9800 . ? C144 H14L 0.9800 . ? C161 C162 1.534(3) . ? C161 C164 1.541(3) . ? C161 C163 1.544(3) . ? C162 H16A 0.9800 . ? C162 H16B 0.9800 . ? C162 H16C 0.9800 . ? C163 H16D 0.9800 . ? C163 H16E 0.9800 . ? C163 H16F 0.9800 . ? C164 H16G 0.9800 . ? C164 H16H 0.9800 . ? C164 H16I 0.9800 . ? C171 C173 1.538(3) . ? C171 C172 1.538(3) . ? C171 C174 1.541(3) . ? C172 H17A 0.9800 . ? C172 H17B 0.9800 . ? C172 H17C 0.9800 . ? C173 H17D 0.9800 . ? C173 H17E 0.9800 . ? C173 H17F 0.9800 . ? C174 H17G 0.9800 . ? C174 H17H 0.9800 . ? C174 H17I 0.9800 . ? C191 C192 1.524(3) . ? C191 C193 1.532(3) . ? C191 C194 1.546(3) . ? C192 H19A 0.9800 . ? C192 H19B 0.9800 . ? C192 H19C 0.9800 . ? C193 H19D 0.9800 . ? C193 H19E 0.9800 . ? C193 H19F 0.9800 . ? C194 H19G 0.9800 . ? C194 H19H 0.9800 . ? C194 H19I 0.9800 . ? 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 C5 C1 C2 106.30(19) . . ? C5 C1 C11 116.81(19) . . ? C2 C1 C11 133.4(2) . . ? C5 C1 Fe1 67.83(12) . . ? C2 C1 Fe1 69.35(12) . . ? C11 C1 Fe1 142.92(15) . . ? C3 C2 C1 106.31(19) . . ? C3 C2 C21 120.35(19) . . ? C1 C2 C21 132.5(2) . . ? C3 C2 Fe1 67.71(12) . . ? C1 C2 Fe1 70.84(12) . . ? C21 C2 Fe1 133.38(15) . . ? C4 C3 C2 110.45(19) . . ? C4 C3 Fe1 71.95(13) . . ? C2 C3 Fe1 72.12(12) . . ? C4 C3 H3 124.8 . . ? C2 C3 H3 124.8 . . ? Fe1 C3 H3 122.7 . . ? C5 C4 C3 105.67(19) . . ? C5 C4 C41 126.7(2) . . ? C3 C4 C41 125.4(2) . . ? C5 C4 Fe1 69.07(13) . . ? C3 C4 Fe1 68.22(12) . . ? C41 C4 Fe1 140.18(16) . . ? C4 C5 C1 111.2(2) . . ? C4 C5 Fe1 71.61(13) . . ? C1 C5 Fe1 72.55(13) . . ? C4 C5 H5 124.4 . . ? C1 C5 H5 124.4 . . ? Fe1 C5 H5 123.0 . . ? C10 C6 C7 106.19(18) . . ? C10 C6 C61 121.20(19) . . ? C7 C6 C61 131.90(19) . . ? C10 C6 Fe1 67.92(12) . . ? C7 C6 Fe1 70.59(11) . . ? C61 C6 Fe1 133.07(15) . . ? C8 C7 C6 106.17(18) . . ? C8 C7 C71 116.88(18) . . ? C6 C7 C71 134.23(19) . . ? C8 C7 Fe1 68.07(12) . . ? C6 C7 Fe1 69.30(11) . . ? C71 C7 Fe1 140.62(15) . . ? C9 C8 C7 111.14(19) . . ? C9 C8 Fe1 71.57(12) . . ? C7 C8 Fe1 72.36(12) . . ? C9 C8 H8 124.4 . . ? C7 C8 H8 124.4 . . ? Fe1 C8 H8 123.2 . . ? C8 C9 C10 105.53(19) . . ? C8 C9 C91 126.71(19) . . ? C10 C9 C91 125.71(19) . . ? C8 C9 Fe1 68.97(12) . . ? C10 C9 Fe1 68.28(12) . . ? C91 C9 Fe1 139.53(16) . . ? C9 C10 C6 110.89(19) . . ? C9 C10 Fe1 72.06(12) . . ? C6 C10 Fe1 72.06(12) . . ? C9 C10 H10 124.6 . . ? C6 C10 H10 124.6 . . ? Fe1 C10 H10 122.9 . . ? C13 C11 C14 106.33(19) . . ? C13 C11 C12 108.31(19) . . ? C14 C11 C12 106.37(19) . . ? C13 C11 C1 118.65(19) . . ? C14 C11 C1 110.81(18) . . ? C12 C11 C1 105.75(18) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C24 C21 C23 106.69(19) . . ? C24 C21 C2 113.62(19) . . ? C23 C21 C2 110.65(18) . . ? C24 C21 C22 110.06(19) . . ? C23 C21 C22 105.48(19) . . ? C2 C21 C22 109.99(19) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C4 C41 C44 113.83(19) . . ? C4 C41 C43 111.42(19) . . ? C44 C41 C43 109.7(2) . . ? C4 C41 C42 105.98(19) . . ? C44 C41 C42 108.0(2) . . ? C43 C41 C42 107.6(2) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C62 C61 C6 114.33(18) . . ? C62 C61 C64 106.76(18) . . ? C6 C61 C64 110.19(18) . . ? C62 C61 C63 110.47(19) . . ? C6 C61 C63 109.26(18) . . ? C64 C61 C63 105.44(19) . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C61 C64 H64A 109.5 . . ? C61 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C61 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C74 C71 C72 106.81(19) . . ? C74 C71 C73 107.86(19) . . ? C72 C71 C73 107.19(19) . . ? C74 C71 C7 118.07(18) . . ? C72 C71 C7 110.00(18) . . ? C73 C71 C7 106.44(18) . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C71 C73 H73A 109.5 . . ? C71 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C71 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C71 C74 H74A 109.5 . . ? C71 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C71 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C92 C91 C9 113.32(19) . . ? C92 C91 C94 110.0(2) . . ? C9 C91 C94 111.84(19) . . ? C92 C91 C93 108.41(19) . . ? C9 C91 C93 105.90(18) . . ? C94 C91 C93 107.00(19) . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C91 C93 H93A 109.5 . . ? C91 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C91 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C91 C94 H94A 109.5 . . ? C91 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C91 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C105 C101 C102 106.01(19) . . ? C105 C101 C111 121.05(19) . . ? C102 C101 C111 132.04(19) . . ? C105 C101 Fe2 67.71(12) . . ? C102 C101 Fe2 70.42(12) . . ? C111 C101 Fe2 134.24(15) . . ? C103 C102 C101 106.18(19) . . ? C103 C102 C121 117.13(19) . . ? C101 C102 C121 134.20(19) . . ? C103 C102 Fe2 68.19(12) . . ? C101 C102 Fe2 69.52(12) . . ? C121 C102 Fe2 139.71(15) . . ? C104 C103 C102 111.12(19) . . ? C104 C103 Fe2 71.81(12) . . ? C102 C103 Fe2 72.11(12) . . ? C104 C103 H103 124.4 . . ? C102 C103 H103 124.4 . . ? Fe2 C103 H103 123.2 . . ? C105 C104 C103 105.5(2) . . ? C105 C104 C141 125.8(2) . . ? C103 C104 C141 126.9(2) . . ? C105 C104 Fe2 68.03(12) . . ? C103 C104 Fe2 68.77(12) . . ? C141 C104 Fe2 139.09(16) . . ? C104 C105 C101 111.10(19) . . ? C104 C105 Fe2 72.54(12) . . ? C101 C105 Fe2 72.12(12) . . ? C104 C105 H105 124.4 . . ? C101 C105 H105 124.4 . . ? Fe2 C105 H105 122.5 . . ? C110 C106 C107 106.40(19) . . ? C110 C106 C161 116.51(19) . . ? C107 C106 C161 133.2(2) . . ? C110 C106 Fe2 67.31(12) . . ? C107 C106 Fe2 68.89(12) . . ? C161 C106 Fe2 144.68(16) . . ? C108 C107 C106 106.35(19) . . ? C108 C107 C171 121.06(19) . . ? C106 C107 C171 131.9(2) . . ? C108 C107 Fe2 67.72(12) . . ? C106 C107 Fe2 71.53(12) . . ? C171 C107 Fe2 132.28(15) . . ? C109 C108 C107 110.61(19) . . ? C109 C108 Fe2 71.74(13) . . ? C107 C108 Fe2 72.17(12) . . ? C109 C108 H108 124.7 . . ? C107 C108 H108 124.7 . . ? Fe2 C108 H108 123.0 . . ? C108 C109 C110 105.89(19) . . ? C108 C109 C191 126.3(2) . . ? C110 C109 C191 125.4(2) . . ? C108 C109 Fe2 68.65(12) . . ? C110 C109 Fe2 69.26(12) . . ? C191 C109 Fe2 140.17(16) . . ? C109 C110 C106 110.6(2) . . ? C109 C110 Fe2 71.11(13) . . ? C106 C110 Fe2 73.26(13) . . ? C109 C110 H110 124.7 . . ? C106 C110 H110 124.7 . . ? Fe2 C110 H110 122.5 . . ? C113 C111 C101 113.94(18) . . ? C113 C111 C112 110.11(19) . . ? C101 C111 C112 109.86(18) . . ? C113 C111 C114 107.22(18) . . ? C101 C111 C114 110.25(18) . . ? C112 C111 C114 105.06(19) . . ? C111 C112 H11A 109.5 . . ? C111 C112 H11B 109.5 . . ? H11A C112 H11B 109.5 . . ? C111 C112 H11C 109.5 . . ? H11A C112 H11C 109.5 . . ? H11B C112 H11C 109.5 . . ? C111 C113 H11D 109.5 . . ? C111 C113 H11E 109.5 . . ? H11D C113 H11E 109.5 . . ? C111 C113 H11F 109.5 . . ? H11D C113 H11F 109.5 . . ? H11E C113 H11F 109.5 . . ? C111 C114 H11G 109.5 . . ? C111 C114 H11H 109.5 . . ? H11G C114 H11H 109.5 . . ? C111 C114 H11I 109.5 . . ? H11G C114 H11I 109.5 . . ? H11H C114 H11I 109.5 . . ? C123 C121 C124 106.37(19) . . ? C123 C121 C122 106.86(18) . . ? C124 C121 C122 108.75(18) . . ? C123 C121 C102 110.01(18) . . ? C124 C121 C102 117.42(18) . . ? C122 C121 C102 106.99(18) . . ? C121 C122 H12D 109.5 . . ? C121 C122 H12E 109.5 . . ? H12D C122 H12E 109.5 . . ? C121 C122 H12F 109.5 . . ? H12D C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? C121 C123 H12G 109.5 . . ? C121 C123 H12H 109.5 . . ? H12G C123 H12H 109.5 . . ? C121 C123 H12I 109.5 . . ? H12G C123 H12I 109.5 . . ? H12H C123 H12I 109.5 . . ? C121 C124 H12J 109.5 . . ? C121 C124 H12K 109.5 . . ? H12J C124 H12K 109.5 . . ? C121 C124 H12L 109.5 . . ? H12J C124 H12L 109.5 . . ? H12K C124 H12L 109.5 . . ? C144 C141 C143 110.0(2) . . ? C144 C141 C104 111.92(19) . . ? C143 C141 C104 113.08(19) . . ? C144 C141 C142 107.2(2) . . ? C143 C141 C142 107.7(2) . . ? C104 C141 C142 106.69(19) . . ? C141 C142 H14D 109.5 . . ? C141 C142 H14E 109.5 . . ? H14D C142 H14E 109.5 . . ? C141 C142 H14F 109.5 . . ? H14D C142 H14F 109.5 . . ? H14E C142 H14F 109.5 . . ? C141 C143 H14G 109.5 . . ? C141 C143 H14H 109.5 . . ? H14G C143 H14H 109.5 . . ? C141 C143 H14I 109.5 . . ? H14G C143 H14I 109.5 . . ? H14H C143 H14I 109.5 . . ? C141 C144 H14J 109.5 . . ? C141 C144 H14K 109.5 . . ? H14J C144 H14K 109.5 . . ? C141 C144 H14L 109.5 . . ? H14J C144 H14L 109.5 . . ? H14K C144 H14L 109.5 . . ? C162 C161 C164 106.93(18) . . ? C162 C161 C163 108.06(18) . . ? C164 C161 C163 106.70(19) . . ? C162 C161 C106 118.45(19) . . ? C164 C161 C106 110.39(18) . . ? C163 C161 C106 105.73(18) . . ? C161 C162 H16A 109.5 . . ? C161 C162 H16B 109.5 . . ? H16A C162 H16B 109.5 . . ? C161 C162 H16C 109.5 . . ? H16A C162 H16C 109.5 . . ? H16B C162 H16C 109.5 . . ? C161 C163 H16D 109.5 . . ? C161 C163 H16E 109.5 . . ? H16D C163 H16E 109.5 . . ? C161 C163 H16F 109.5 . . ? H16D C163 H16F 109.5 . . ? H16E C163 H16F 109.5 . . ? C161 C164 H16G 109.5 . . ? C161 C164 H16H 109.5 . . ? H16G C164 H16H 109.5 . . ? C161 C164 H16I 109.5 . . ? H16G C164 H16I 109.5 . . ? H16H C164 H16I 109.5 . . ? C173 C171 C172 107.01(19) . . ? C173 C171 C107 110.57(19) . . ? C172 C171 C107 113.29(19) . . ? C173 C171 C174 105.44(19) . . ? C172 C171 C174 109.86(19) . . ? C107 C171 C174 110.34(19) . . ? C171 C172 H17A 109.5 . . ? C171 C172 H17B 109.5 . . ? H17A C172 H17B 109.5 . . ? C171 C172 H17C 109.5 . . ? H17A C172 H17C 109.5 . . ? H17B C172 H17C 109.5 . . ? C171 C173 H17D 109.5 . . ? C171 C173 H17E 109.5 . . ? H17D C173 H17E 109.5 . . ? C171 C173 H17F 109.5 . . ? H17D C173 H17F 109.5 . . ? H17E C173 H17F 109.5 . . ? C171 C174 H17G 109.5 . . ? C171 C174 H17H 109.5 . . ? H17G C174 H17H 109.5 . . ? C171 C174 H17I 109.5 . . ? H17G C174 H17I 109.5 . . ? H17H C174 H17I 109.5 . . ? C192 C191 C109 113.49(19) . . ? C192 C191 C193 109.6(2) . . ? C109 C191 C193 112.00(19) . . ? C192 C191 C194 108.3(2) . . ? C109 C191 C194 105.22(19) . . ? C193 C191 C194 107.9(2) . . ? C191 C192 H19A 109.5 . . ? C191 C192 H19B 109.5 . . ? H19A C192 H19B 109.5 . . ? C191 C192 H19C 109.5 . . ? H19A C192 H19C 109.5 . . ? H19B C192 H19C 109.5 . . ? C191 C193 H19D 109.5 . . ? C191 C193 H19E 109.5 . . ? H19D C193 H19E 109.5 . . ? C191 C193 H19F 109.5 . . ? H19D C193 H19F 109.5 . . ? H19E C193 H19F 109.5 . . ? C191 C194 H19G 109.5 . . ? C191 C194 H19H 109.5 . . ? H19G C194 H19H 109.5 . . ? C191 C194 H19I 109.5 . . ? H19G C194 H19I 109.5 . . ? H19H C194 H19I 109.5 . . ? C10 Fe1 C3 116.77(9) . . ? C10 Fe1 C8 65.98(8) . . ? C3 Fe1 C8 125.94(9) . . ? C10 Fe1 C5 125.33(9) . . ? C3 Fe1 C5 66.06(9) . . ? C8 Fe1 C5 160.64(9) . . ? C10 Fe1 C9 39.66(8) . . ? C3 Fe1 C9 105.26(8) . . ? C8 Fe1 C9 39.46(8) . . ? C5 Fe1 C9 159.18(8) . . ? C10 Fe1 C4 104.93(9) . . ? C3 Fe1 C4 39.83(9) . . ? C8 Fe1 C4 159.59(9) . . ? C5 Fe1 C4 39.32(8) . . ? C9 Fe1 C4 121.97(8) . . ? C10 Fe1 C6 40.01(8) . . ? C3 Fe1 C6 151.55(9) . . ? C8 Fe1 C6 66.71(8) . . ? C5 Fe1 C6 110.62(9) . . ? C9 Fe1 C6 67.36(8) . . ? C4 Fe1 C6 119.03(9) . . ? C10 Fe1 C2 152.07(9) . . ? C3 Fe1 C2 40.18(8) . . ? C8 Fe1 C2 111.43(9) . . ? C5 Fe1 C2 66.63(9) . . ? C9 Fe1 C2 119.92(8) . . ? C4 Fe1 C2 67.43(8) . . ? C6 Fe1 C2 167.24(9) . . ? C10 Fe1 C7 66.77(8) . . ? C3 Fe1 C7 164.23(9) . . ? C8 Fe1 C7 39.57(8) . . ? C5 Fe1 C7 125.85(9) . . ? C9 Fe1 C7 67.00(8) . . ? C4 Fe1 C7 155.94(9) . . ? C6 Fe1 C7 40.11(8) . . ? C2 Fe1 C7 130.40(8) . . ? C10 Fe1 C1 163.69(9) . . ? C3 Fe1 C1 66.72(8) . . ? C8 Fe1 C1 126.32(8) . . ? C5 Fe1 C1 39.62(8) . . ? C9 Fe1 C1 156.65(8) . . ? C4 Fe1 C1 66.88(8) . . ? C6 Fe1 C1 130.16(8) . . ? C2 Fe1 C1 39.81(8) . . ? C7 Fe1 C1 114.62(8) . . ? C105 Fe2 C108 115.92(9) . . ? C105 Fe2 C103 65.86(9) . . ? C108 Fe2 C103 126.24(9) . . ? C105 Fe2 C110 126.16(9) . . ? C108 Fe2 C110 66.09(9) . . ? C103 Fe2 C110 160.09(9) . . ? C105 Fe2 C109 104.84(9) . . ? C108 Fe2 C109 39.61(9) . . ? C103 Fe2 C109 159.79(9) . . ? C110 Fe2 C109 39.62(9) . . ? C105 Fe2 C101 40.17(8) . . ? C108 Fe2 C101 150.68(9) . . ? C103 Fe2 C101 66.68(8) . . ? C110 Fe2 C101 110.96(9) . . ? C109 Fe2 C101 118.74(9) . . ? C105 Fe2 C104 39.43(9) . . ? C108 Fe2 C104 105.04(9) . . ? C103 Fe2 C104 39.42(8) . . ? C110 Fe2 C104 159.87(9) . . ? C109 Fe2 C104 122.11(8) . . ? C101 Fe2 C104 67.29(8) . . ? C105 Fe2 C107 150.80(9) . . ? C108 Fe2 C107 40.11(8) . . ? C103 Fe2 C107 111.41(8) . . ? C110 Fe2 C107 66.59(8) . . ? C109 Fe2 C107 67.31(8) . . ? C101 Fe2 C107 168.32(8) . . ? C104 Fe2 C107 119.20(8) . . ? C105 Fe2 C102 66.86(8) . . ? C108 Fe2 C102 164.89(9) . . ? C103 Fe2 C102 39.70(8) . . ? C110 Fe2 C102 125.53(9) . . ? C109 Fe2 C102 155.50(9) . . ? C101 Fe2 C102 40.05(8) . . ? C104 Fe2 C102 67.06(8) . . ? C107 Fe2 C102 131.12(8) . . ? C105 Fe2 C106 164.78(9) . . ? C108 Fe2 C106 66.32(8) . . ? C103 Fe2 C106 126.21(8) . . ? C110 Fe2 C106 39.43(8) . . ? C109 Fe2 C106 66.68(8) . . ? C101 Fe2 C106 131.35(8) . . ? C104 Fe2 C106 155.76(9) . . ? C107 Fe2 C106 39.58(8) . . ? C102 Fe2 C106 115.29(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 C5 C1 C2 C3 0.7(2) . . . . ? C11 C1 C2 C3 -156.6(2) . . . . ? Fe1 C1 C2 C3 58.66(14) . . . . ? C5 C1 C2 C21 170.1(2) . . . . ? C11 C1 C2 C21 12.9(4) . . . . ? Fe1 C1 C2 C21 -131.9(2) . . . . ? C5 C1 C2 Fe1 -57.97(14) . . . . ? C11 C1 C2 Fe1 144.8(3) . . . . ? C1 C2 C3 C4 1.4(2) . . . . ? C21 C2 C3 C4 -169.57(19) . . . . ? Fe1 C2 C3 C4 62.11(15) . . . . ? C1 C2 C3 Fe1 -60.68(14) . . . . ? C21 C2 C3 Fe1 128.32(19) . . . . ? C2 C3 C4 C5 -3.0(2) . . . . ? Fe1 C3 C4 C5 59.23(15) . . . . ? C2 C3 C4 C41 160.8(2) . . . . ? Fe1 C3 C4 C41 -136.9(2) . . . . ? C2 C3 C4 Fe1 -62.21(15) . . . . ? C3 C4 C5 C1 3.5(3) . . . . ? C41 C4 C5 C1 -160.1(2) . . . . ? Fe1 C4 C5 C1 62.13(16) . . . . ? C3 C4 C5 Fe1 -58.67(15) . . . . ? C41 C4 C5 Fe1 137.8(2) . . . . ? C2 C1 C5 C4 -2.6(2) . . . . ? C11 C1 C5 C4 159.03(19) . . . . ? Fe1 C1 C5 C4 -61.56(16) . . . . ? C2 C1 C5 Fe1 58.94(14) . . . . ? C11 C1 C5 Fe1 -139.41(18) . . . . ? C10 C6 C7 C8 0.5(2) . . . . ? C61 C6 C7 C8 170.6(2) . . . . ? Fe1 C6 C7 C8 -58.31(14) . . . . ? C10 C6 C7 C71 -159.4(2) . . . . ? C61 C6 C7 C71 10.7(4) . . . . ? Fe1 C6 C7 C71 141.8(2) . . . . ? C10 C6 C7 Fe1 58.85(14) . . . . ? C61 C6 C7 Fe1 -131.0(2) . . . . ? C6 C7 C8 C9 -2.3(2) . . . . ? C71 C7 C8 C9 161.70(18) . . . . ? Fe1 C7 C8 C9 -61.40(15) . . . . ? C6 C7 C8 Fe1 59.11(14) . . . . ? C71 C7 C8 Fe1 -136.90(18) . . . . ? C7 C8 C9 C10 3.1(2) . . . . ? Fe1 C8 C9 C10 -58.78(14) . . . . ? C7 C8 C9 C91 -161.2(2) . . . . ? Fe1 C8 C9 C91 136.9(2) . . . . ? C7 C8 C9 Fe1 61.88(15) . . . . ? C8 C9 C10 C6 -2.7(2) . . . . ? C91 C9 C10 C6 161.8(2) . . . . ? Fe1 C9 C10 C6 -61.97(15) . . . . ? C8 C9 C10 Fe1 59.23(14) . . . . ? C91 C9 C10 Fe1 -136.2(2) . . . . ? C7 C6 C10 C9 1.4(2) . . . . ? C61 C6 C10 C9 -170.01(18) . . . . ? Fe1 C6 C10 C9 61.97(15) . . . . ? C7 C6 C10 Fe1 -60.59(14) . . . . ? C61 C6 C10 Fe1 128.02(19) . . . . ? C5 C1 C11 C13 161.7(2) . . . . ? C2 C1 C11 C13 -42.9(3) . . . . ? Fe1 C1 C11 C13 73.6(3) . . . . ? C5 C1 C11 C14 38.3(3) . . . . ? C2 C1 C11 C14 -166.3(2) . . . . ? Fe1 C1 C11 C14 -49.8(3) . . . . ? C5 C1 C11 C12 -76.6(2) . . . . ? C2 C1 C11 C12 78.9(3) . . . . ? Fe1 C1 C11 C12 -164.7(2) . . . . ? C3 C2 C21 C24 -128.0(2) . . . . ? C1 C2 C21 C24 63.8(3) . . . . ? Fe1 C2 C21 C24 -40.9(3) . . . . ? C3 C2 C21 C23 -8.0(3) . . . . ? C1 C2 C21 C23 -176.2(2) . . . . ? Fe1 C2 C21 C23 79.1(3) . . . . ? C3 C2 C21 C22 108.1(2) . . . . ? C1 C2 C21 C22 -60.1(3) . . . . ? Fe1 C2 C21 C22 -164.81(17) . . . . ? C5 C4 C41 C44 -139.4(2) . . . . ? C3 C4 C41 C44 60.1(3) . . . . ? Fe1 C4 C41 C44 -38.0(3) . . . . ? C5 C4 C41 C43 -14.7(3) . . . . ? C3 C4 C41 C43 -175.2(2) . . . . ? Fe1 C4 C41 C43 86.7(3) . . . . ? C5 C4 C41 C42 102.0(3) . . . . ? C3 C4 C41 C42 -58.5(3) . . . . ? Fe1 C4 C41 C42 -156.6(2) . . . . ? C10 C6 C61 C62 -128.5(2) . . . . ? C7 C6 C61 C62 62.6(3) . . . . ? Fe1 C6 C61 C62 -40.6(3) . . . . ? C10 C6 C61 C64 -8.3(3) . . . . ? C7 C6 C61 C64 -177.2(2) . . . . ? Fe1 C6 C61 C64 79.7(2) . . . . ? C10 C6 C61 C63 107.1(2) . . . . ? C7 C6 C61 C63 -61.8(3) . . . . ? Fe1 C6 C61 C63 -164.92(17) . . . . ? C8 C7 C71 C74 162.7(2) . . . . ? C6 C7 C71 C74 -39.0(3) . . . . ? Fe1 C7 C71 C74 75.1(3) . . . . ? C8 C7 C71 C72 39.8(3) . . . . ? C6 C7 C71 C72 -161.9(2) . . . . ? Fe1 C7 C71 C72 -47.8(3) . . . . ? C8 C7 C71 C73 -76.0(2) . . . . ? C6 C7 C71 C73 82.3(3) . . . . ? Fe1 C7 C71 C73 -163.58(19) . . . . ? C8 C9 C91 C92 -142.9(2) . . . . ? C10 C9 C91 C92 55.8(3) . . . . ? Fe1 C9 C91 C92 -42.3(3) . . . . ? C8 C9 C91 C94 -17.8(3) . . . . ? C10 C9 C91 C94 -179.1(2) . . . . ? Fe1 C9 C91 C94 82.8(3) . . . . ? C8 C9 C91 C93 98.4(3) . . . . ? C10 C9 C91 C93 -62.9(3) . . . . ? Fe1 C9 C91 C93 -160.98(19) . . . . ? C105 C101 C102 C103 0.0(2) . . . . ? C111 C101 C102 C103 -168.9(2) . . . . ? Fe2 C101 C102 C103 58.58(14) . . . . ? C105 C101 C102 C121 160.8(2) . . . . ? C111 C101 C102 C121 -8.0(4) . . . . ? Fe2 C101 C102 C121 -140.6(3) . . . . ? C105 C101 C102 Fe2 -58.61(14) . . . . ? C111 C101 C102 Fe2 132.6(2) . . . . ? C101 C102 C103 C104 2.1(2) . . . . ? C121 C102 C103 C104 -162.54(19) . . . . ? Fe2 C102 C103 C104 61.56(15) . . . . ? C101 C102 C103 Fe2 -59.44(14) . . . . ? C121 C102 C103 Fe2 135.90(18) . . . . ? C102 C103 C104 C105 -3.3(2) . . . . ? Fe2 C103 C104 C105 58.40(15) . . . . ? C102 C103 C104 C141 162.0(2) . . . . ? Fe2 C103 C104 C141 -136.2(2) . . . . ? C102 C103 C104 Fe2 -61.74(15) . . . . ? C103 C104 C105 C101 3.3(2) . . . . ? C141 C104 C105 C101 -162.3(2) . . . . ? Fe2 C104 C105 C101 62.20(15) . . . . ? C103 C104 C105 Fe2 -58.88(15) . . . . ? C141 C104 C105 Fe2 135.5(2) . . . . ? C102 C101 C105 C104 -2.1(2) . . . . ? C111 C101 C105 C104 168.26(19) . . . . ? Fe2 C101 C105 C104 -62.45(16) . . . . ? C102 C101 C105 Fe2 60.37(14) . . . . ? C111 C101 C105 Fe2 -129.29(19) . . . . ? C110 C106 C107 C108 -2.0(2) . . . . ? C161 C106 C107 C108 154.1(2) . . . . ? Fe2 C106 C107 C108 -59.03(14) . . . . ? C110 C106 C107 C171 -172.2(2) . . . . ? C161 C106 C107 C171 -16.1(4) . . . . ? Fe2 C106 C107 C171 130.8(2) . . . . ? C110 C106 C107 Fe2 57.00(15) . . . . ? C161 C106 C107 Fe2 -146.8(2) . . . . ? C106 C107 C108 C109 -0.3(2) . . . . ? C171 C107 C108 C109 171.19(19) . . . . ? Fe2 C107 C108 C109 -61.80(15) . . . . ? C106 C107 C108 Fe2 61.51(14) . . . . ? C171 C107 C108 Fe2 -127.01(19) . . . . ? C107 C108 C109 C110 2.5(2) . . . . ? Fe2 C108 C109 C110 -59.57(15) . . . . ? C107 C108 C109 C191 -160.5(2) . . . . ? Fe2 C108 C109 C191 137.4(2) . . . . ? C107 C108 C109 Fe2 62.06(15) . . . . ? C108 C109 C110 C106 -3.8(3) . . . . ? C191 C109 C110 C106 159.4(2) . . . . ? Fe2 C109 C110 C106 -63.01(16) . . . . ? C108 C109 C110 Fe2 59.17(15) . . . . ? C191 C109 C110 Fe2 -137.6(2) . . . . ? C107 C106 C110 C109 3.7(2) . . . . ? C161 C106 C110 C109 -157.07(19) . . . . ? Fe2 C106 C110 C109 61.69(16) . . . . ? C107 C106 C110 Fe2 -57.99(14) . . . . ? C161 C106 C110 Fe2 141.24(18) . . . . ? C105 C101 C111 C113 125.9(2) . . . . ? C102 C101 C111 C113 -66.7(3) . . . . ? Fe2 C101 C111 C113 37.7(3) . . . . ? C105 C101 C111 C112 -110.1(2) . . . . ? C102 C101 C111 C112 57.4(3) . . . . ? Fe2 C101 C111 C112 161.75(17) . . . . ? C105 C101 C111 C114 5.3(3) . . . . ? C102 C101 C111 C114 172.7(2) . . . . ? Fe2 C101 C111 C114 -82.9(3) . . . . ? C103 C102 C121 C123 -38.3(3) . . . . ? C101 C102 C121 C123 162.4(2) . . . . ? Fe2 C102 C121 C123 49.3(3) . . . . ? C103 C102 C121 C124 -160.1(2) . . . . ? C101 C102 C121 C124 40.7(3) . . . . ? Fe2 C102 C121 C124 -72.5(3) . . . . ? C103 C102 C121 C122 77.4(2) . . . . ? C101 C102 C121 C122 -81.8(3) . . . . ? Fe2 C102 C121 C122 165.06(19) . . . . ? C105 C104 C141 C144 174.7(2) . . . . ? C103 C104 C141 C144 12.2(3) . . . . ? Fe2 C104 C141 C144 -87.9(3) . . . . ? C105 C104 C141 C143 -60.4(3) . . . . ? C103 C104 C141 C143 137.1(2) . . . . ? Fe2 C104 C141 C143 37.0(3) . . . . ? C105 C104 C141 C142 57.8(3) . . . . ? C103 C104 C141 C142 -104.8(3) . . . . ? Fe2 C104 C141 C142 155.1(2) . . . . ? C110 C106 C161 C162 -160.4(2) . . . . ? C107 C106 C161 C162 45.2(3) . . . . ? Fe2 C106 C161 C162 -72.8(3) . . . . ? C110 C106 C161 C164 -36.7(3) . . . . ? C107 C106 C161 C164 168.9(2) . . . . ? Fe2 C106 C161 C164 50.9(3) . . . . ? C110 C106 C161 C163 78.3(2) . . . . ? C107 C106 C161 C163 -76.0(3) . . . . ? Fe2 C106 C161 C163 165.9(2) . . . . ? C108 C107 C171 C173 9.6(3) . . . . ? C106 C107 C171 C173 178.6(2) . . . . ? Fe2 C107 C171 C173 -77.5(3) . . . . ? C108 C107 C171 C172 129.7(2) . . . . ? C106 C107 C171 C172 -61.3(3) . . . . ? Fe2 C107 C171 C172 42.6(3) . . . . ? C108 C107 C171 C174 -106.6(2) . . . . ? C106 C107 C171 C174 62.4(3) . . . . ? Fe2 C107 C171 C174 166.28(16) . . . . ? C108 C109 C191 C192 -55.8(3) . . . . ? C110 C109 C191 C192 144.3(2) . . . . ? Fe2 C109 C191 C192 44.3(4) . . . . ? C108 C109 C191 C193 179.4(2) . . . . ? C110 C109 C191 C193 19.5(3) . . . . ? Fe2 C109 C191 C193 -80.5(3) . . . . ? C108 C109 C191 C194 62.4(3) . . . . ? C110 C109 C191 C194 -97.4(3) . . . . ? Fe2 C109 C191 C194 162.5(2) . . . . ? C9 C10 Fe1 C3 81.56(14) . . . . ? C6 C10 Fe1 C3 -158.53(12) . . . . ? C9 C10 Fe1 C8 -38.10(13) . . . . ? C6 C10 Fe1 C8 81.81(13) . . . . ? C9 C10 Fe1 C5 160.06(13) . . . . ? C6 C10 Fe1 C5 -80.03(15) . . . . ? C6 C10 Fe1 C9 119.91(18) . . . . ? C9 C10 Fe1 C4 122.48(13) . . . . ? C6 C10 Fe1 C4 -117.62(13) . . . . ? C9 C10 Fe1 C6 -119.91(18) . . . . ? C9 C10 Fe1 C2 52.7(2) . . . . ? C6 C10 Fe1 C2 172.57(16) . . . . ? C9 C10 Fe1 C7 -81.46(13) . . . . ? C6 C10 Fe1 C7 38.45(12) . . . . ? C9 C10 Fe1 C1 -179.9(3) . . . . ? C6 C10 Fe1 C1 -60.0(3) . . . . ? C4 C3 Fe1 C10 81.12(14) . . . . ? C2 C3 Fe1 C10 -159.46(13) . . . . ? C4 C3 Fe1 C8 159.74(13) . . . . ? C2 C3 Fe1 C8 -80.84(15) . . . . ? C4 C3 Fe1 C5 -37.88(13) . . . . ? C2 C3 Fe1 C5 81.54(14) . . . . ? C4 C3 Fe1 C9 121.99(13) . . . . ? C2 C3 Fe1 C9 -118.59(13) . . . . ? C2 C3 Fe1 C4 119.42(18) . . . . ? C4 C3 Fe1 C6 51.5(2) . . . . ? C2 C3 Fe1 C6 170.94(17) . . . . ? C4 C3 Fe1 C2 -119.42(18) . . . . ? C2 C3 Fe1 C7 -60.2(3) . . . . ? C4 C3 Fe1 C1 -81.28(13) . . . . ? C2 C3 Fe1 C1 38.14(13) . . . . ? C9 C8 Fe1 C10 38.30(13) . . . . ? C7 C8 Fe1 C10 -82.03(13) . . . . ? C9 C8 Fe1 C3 -68.32(15) . . . . ? C7 C8 Fe1 C3 171.35(12) . . . . ? C9 C8 Fe1 C5 168.2(2) . . . . ? C7 C8 Fe1 C5 47.9(3) . . . . ? C7 C8 Fe1 C9 -120.32(18) . . . . ? C9 C8 Fe1 C4 -28.8(3) . . . . ? C7 C8 Fe1 C4 -149.1(2) . . . . ? C9 C8 Fe1 C6 82.16(13) . . . . ? C7 C8 Fe1 C6 -38.17(12) . . . . ? C9 C8 Fe1 C2 -111.50(13) . . . . ? C7 C8 Fe1 C2 128.18(13) . . . . ? C9 C8 Fe1 C7 120.32(18) . . . . ? C9 C8 Fe1 C1 -154.14(12) . . . . ? C7 C8 Fe1 C1 85.54(15) . . . . ? C4 C5 Fe1 C10 -68.45(16) . . . . ? C1 C5 Fe1 C10 171.34(12) . . . . ? C4 C5 Fe1 C3 38.37(13) . . . . ? C1 C5 Fe1 C3 -81.84(14) . . . . ? C4 C5 Fe1 C8 170.7(2) . . . . ? C1 C5 Fe1 C8 50.5(3) . . . . ? C4 C5 Fe1 C9 -30.7(3) . . . . ? C1 C5 Fe1 C9 -150.9(2) . . . . ? C1 C5 Fe1 C4 -120.21(19) . . . . ? C4 C5 Fe1 C6 -111.03(14) . . . . ? C1 C5 Fe1 C6 128.76(13) . . . . ? C4 C5 Fe1 C2 82.41(14) . . . . ? C1 C5 Fe1 C2 -37.80(12) . . . . ? C4 C5 Fe1 C7 -153.61(13) . . . . ? C1 C5 Fe1 C7 86.18(15) . . . . ? C4 C5 Fe1 C1 120.21(19) . . . . ? C8 C9 Fe1 C10 -117.51(18) . . . . ? C91 C9 Fe1 C10 120.1(3) . . . . ? C8 C9 Fe1 C3 128.75(13) . . . . ? C10 C9 Fe1 C3 -113.74(13) . . . . ? C91 C9 Fe1 C3 6.3(3) . . . . ? C10 C9 Fe1 C8 117.51(18) . . . . ? C91 C9 Fe1 C8 -122.4(3) . . . . ? C8 C9 Fe1 C5 -169.0(2) . . . . ? C10 C9 Fe1 C5 -51.5(3) . . . . ? C91 C9 Fe1 C5 68.6(4) . . . . ? C8 C9 Fe1 C4 168.57(13) . . . . ? C10 C9 Fe1 C4 -73.92(15) . . . . ? C91 C9 Fe1 C4 46.1(3) . . . . ? C8 C9 Fe1 C6 -80.36(13) . . . . ? C10 C9 Fe1 C6 37.15(13) . . . . ? C91 C9 Fe1 C6 157.2(3) . . . . ? C8 C9 Fe1 C2 87.94(14) . . . . ? C10 C9 Fe1 C2 -154.55(13) . . . . ? C91 C9 Fe1 C2 -34.5(3) . . . . ? C8 C9 Fe1 C7 -36.68(13) . . . . ? C10 C9 Fe1 C7 80.83(13) . . . . ? C91 C9 Fe1 C7 -159.1(3) . . . . ? C8 C9 Fe1 C1 62.4(3) . . . . ? C10 C9 Fe1 C1 179.96(19) . . . . ? C91 C9 Fe1 C1 -60.0(3) . . . . ? C5 C4 Fe1 C10 128.25(13) . . . . ? C3 C4 Fe1 C10 -114.09(13) . . . . ? C41 C4 Fe1 C10 5.6(3) . . . . ? C5 C4 Fe1 C3 -117.66(18) . . . . ? C41 C4 Fe1 C3 119.7(3) . . . . ? C5 C4 Fe1 C8 -171.2(2) . . . . ? C3 C4 Fe1 C8 -53.5(3) . . . . ? C41 C4 Fe1 C8 66.2(4) . . . . ? C3 C4 Fe1 C5 117.66(18) . . . . ? C41 C4 Fe1 C5 -122.7(3) . . . . ? C5 C4 Fe1 C9 167.65(13) . . . . ? C3 C4 Fe1 C9 -74.69(15) . . . . ? C41 C4 Fe1 C9 45.0(3) . . . . ? C5 C4 Fe1 C6 87.59(15) . . . . ? C3 C4 Fe1 C6 -154.75(13) . . . . ? C41 C4 Fe1 C6 -35.1(3) . . . . ? C5 C4 Fe1 C2 -80.18(14) . . . . ? C3 C4 Fe1 C2 37.48(13) . . . . ? C41 C4 Fe1 C2 157.2(3) . . . . ? C5 C4 Fe1 C7 62.1(2) . . . . ? C3 C4 Fe1 C7 179.76(18) . . . . ? C41 C4 Fe1 C7 -60.6(4) . . . . ? C5 C4 Fe1 C1 -36.81(13) . . . . ? C3 C4 Fe1 C1 80.85(14) . . . . ? C41 C4 Fe1 C1 -159.5(3) . . . . ? C7 C6 Fe1 C10 117.51(18) . . . . ? C61 C6 Fe1 C10 -112.7(2) . . . . ? C10 C6 Fe1 C3 43.3(2) . . . . ? C7 C6 Fe1 C3 160.81(17) . . . . ? C61 C6 Fe1 C3 -69.4(3) . . . . ? C10 C6 Fe1 C8 -79.84(13) . . . . ? C7 C6 Fe1 C8 37.67(12) . . . . ? C61 C6 Fe1 C8 167.4(2) . . . . ? C10 C6 Fe1 C5 120.85(13) . . . . ? C7 C6 Fe1 C5 -121.64(13) . . . . ? C61 C6 Fe1 C5 8.1(2) . . . . ? C10 C6 Fe1 C9 -36.83(13) . . . . ? C7 C6 Fe1 C9 80.68(13) . . . . ? C61 C6 Fe1 C9 -149.5(2) . . . . ? C10 C6 Fe1 C4 78.30(15) . . . . ? C7 C6 Fe1 C4 -164.20(12) . . . . ? C61 C6 Fe1 C4 -34.4(2) . . . . ? C10 C6 Fe1 C2 -164.1(4) . . . . ? C7 C6 Fe1 C2 -46.6(4) . . . . ? C61 C6 Fe1 C2 83.2(4) . . . . ? C10 C6 Fe1 C7 -117.51(18) . . . . ? C61 C6 Fe1 C7 129.8(3) . . . . ? C10 C6 Fe1 C1 161.44(13) . . . . ? C7 C6 Fe1 C1 -81.05(15) . . . . ? C61 C6 Fe1 C1 48.7(2) . . . . ? C3 C2 Fe1 C10 42.0(2) . . . . ? C1 C2 Fe1 C10 159.62(17) . . . . ? C21 C2 Fe1 C10 -69.4(3) . . . . ? C1 C2 Fe1 C3 117.64(18) . . . . ? C21 C2 Fe1 C3 -111.3(3) . . . . ? C3 C2 Fe1 C8 120.83(13) . . . . ? C1 C2 Fe1 C8 -121.53(13) . . . . ? C21 C2 Fe1 C8 9.5(2) . . . . ? C3 C2 Fe1 C5 -80.02(14) . . . . ? C1 C2 Fe1 C5 37.62(12) . . . . ? C21 C2 Fe1 C5 168.6(2) . . . . ? C3 C2 Fe1 C9 77.82(14) . . . . ? C1 C2 Fe1 C9 -164.55(12) . . . . ? C21 C2 Fe1 C9 -33.5(2) . . . . ? C3 C2 Fe1 C4 -37.17(13) . . . . ? C1 C2 Fe1 C4 80.47(13) . . . . ? C21 C2 Fe1 C4 -148.5(2) . . . . ? C3 C2 Fe1 C6 -160.1(4) . . . . ? C1 C2 Fe1 C6 -42.5(4) . . . . ? C21 C2 Fe1 C6 88.5(4) . . . . ? C3 C2 Fe1 C7 161.95(13) . . . . ? C1 C2 Fe1 C7 -80.41(15) . . . . ? C21 C2 Fe1 C7 50.6(3) . . . . ? C3 C2 Fe1 C1 -117.64(18) . . . . ? C21 C2 Fe1 C1 131.0(3) . . . . ? C8 C7 Fe1 C10 79.87(13) . . . . ? C6 C7 Fe1 C10 -38.36(12) . . . . ? C71 C7 Fe1 C10 -174.0(3) . . . . ? C8 C7 Fe1 C3 -26.6(4) . . . . ? C6 C7 Fe1 C3 -144.8(3) . . . . ? C71 C7 Fe1 C3 79.5(4) . . . . ? C6 C7 Fe1 C8 -118.23(17) . . . . ? C71 C7 Fe1 C8 106.1(3) . . . . ? C8 C7 Fe1 C5 -162.34(13) . . . . ? C6 C7 Fe1 C5 79.43(14) . . . . ? C71 C7 Fe1 C5 -56.2(3) . . . . ? C8 C7 Fe1 C9 36.58(12) . . . . ? C6 C7 Fe1 C9 -81.65(13) . . . . ? C71 C7 Fe1 C9 142.7(3) . . . . ? C8 C7 Fe1 C4 153.97(19) . . . . ? C6 C7 Fe1 C4 35.7(3) . . . . ? C71 C7 Fe1 C4 -99.9(3) . . . . ? C8 C7 Fe1 C6 118.23(17) . . . . ? C71 C7 Fe1 C6 -135.6(3) . . . . ? C8 C7 Fe1 C2 -73.93(16) . . . . ? C6 C7 Fe1 C2 167.84(12) . . . . ? C71 C7 Fe1 C2 32.2(3) . . . . ? C8 C7 Fe1 C1 -117.92(13) . . . . ? C6 C7 Fe1 C1 123.85(13) . . . . ? C71 C7 Fe1 C1 -11.8(3) . . . . ? C5 C1 Fe1 C10 -26.0(4) . . . . ? C2 C1 Fe1 C10 -144.5(3) . . . . ? C11 C1 Fe1 C10 79.6(4) . . . . ? C5 C1 Fe1 C3 80.04(14) . . . . ? C2 C1 Fe1 C3 -38.48(12) . . . . ? C11 C1 Fe1 C3 -174.4(3) . . . . ? C5 C1 Fe1 C8 -161.48(13) . . . . ? C2 C1 Fe1 C8 79.99(15) . . . . ? C11 C1 Fe1 C8 -55.9(3) . . . . ? C2 C1 Fe1 C5 -118.52(18) . . . . ? C11 C1 Fe1 C5 105.6(3) . . . . ? C5 C1 Fe1 C9 154.1(2) . . . . ? C2 C1 Fe1 C9 35.6(3) . . . . ? C11 C1 Fe1 C9 -100.3(3) . . . . ? C5 C1 Fe1 C4 36.54(13) . . . . ? C2 C1 Fe1 C4 -81.98(13) . . . . ? C11 C1 Fe1 C4 142.1(3) . . . . ? C5 C1 Fe1 C6 -72.74(16) . . . . ? C2 C1 Fe1 C6 168.74(12) . . . . ? C11 C1 Fe1 C6 32.8(3) . . . . ? C5 C1 Fe1 C2 118.52(18) . . . . ? C11 C1 Fe1 C2 -135.9(3) . . . . ? C5 C1 Fe1 C7 -117.17(13) . . . . ? C2 C1 Fe1 C7 124.31(13) . . . . ? C11 C1 Fe1 C7 -11.6(3) . . . . ? C104 C105 Fe2 C108 -82.14(14) . . . . ? C101 C105 Fe2 C108 157.98(12) . . . . ? C104 C105 Fe2 C103 38.02(13) . . . . ? C101 C105 Fe2 C103 -81.86(13) . . . . ? C104 C105 Fe2 C110 -160.42(13) . . . . ? C101 C105 Fe2 C110 79.70(15) . . . . ? C104 C105 Fe2 C109 -122.92(13) . . . . ? C101 C105 Fe2 C109 117.21(13) . . . . ? C104 C105 Fe2 C101 119.87(18) . . . . ? C101 C105 Fe2 C104 -119.87(18) . . . . ? C104 C105 Fe2 C107 -53.0(2) . . . . ? C101 C105 Fe2 C107 -172.89(16) . . . . ? C104 C105 Fe2 C102 81.51(14) . . . . ? C101 C105 Fe2 C102 -38.36(12) . . . . ? C104 C105 Fe2 C106 -177.0(3) . . . . ? C101 C105 Fe2 C106 63.1(4) . . . . ? C109 C108 Fe2 C105 -81.93(14) . . . . ? C107 C108 Fe2 C105 158.37(12) . . . . ? C109 C108 Fe2 C103 -159.94(13) . . . . ? C107 C108 Fe2 C103 80.36(15) . . . . ? C109 C108 Fe2 C110 38.21(13) . . . . ? C107 C108 Fe2 C110 -81.48(13) . . . . ? C107 C108 Fe2 C109 -119.70(18) . . . . ? C109 C108 Fe2 C101 -52.3(2) . . . . ? C107 C108 Fe2 C101 -172.03(16) . . . . ? C109 C108 Fe2 C104 -122.58(13) . . . . ? C107 C108 Fe2 C104 117.72(13) . . . . ? C109 C108 Fe2 C107 119.70(18) . . . . ? C107 C108 Fe2 C102 61.3(4) . . . . ? C109 C108 Fe2 C106 81.48(13) . . . . ? C107 C108 Fe2 C106 -38.22(12) . . . . ? C104 C103 Fe2 C105 -38.03(13) . . . . ? C102 C103 Fe2 C105 82.28(14) . . . . ? C104 C103 Fe2 C108 67.36(16) . . . . ? C102 C103 Fe2 C108 -172.34(12) . . . . ? C104 C103 Fe2 C110 -169.4(2) . . . . ? C102 C103 Fe2 C110 -49.1(3) . . . . ? C104 C103 Fe2 C109 28.1(3) . . . . ? C102 C103 Fe2 C109 148.4(2) . . . . ? C104 C103 Fe2 C101 -82.09(14) . . . . ? C102 C103 Fe2 C101 38.22(12) . . . . ? C102 C103 Fe2 C104 120.30(18) . . . . ? C104 C103 Fe2 C107 110.38(13) . . . . ? C102 C103 Fe2 C107 -129.32(13) . . . . ? C104 C103 Fe2 C102 -120.30(18) . . . . ? C104 C103 Fe2 C106 152.74(13) . . . . ? C102 C103 Fe2 C106 -86.96(15) . . . . ? C109 C110 Fe2 C105 67.35(16) . . . . ? C106 C110 Fe2 C105 -173.22(12) . . . . ? C109 C110 Fe2 C108 -38.20(13) . . . . ? C106 C110 Fe2 C108 81.23(14) . . . . ? C109 C110 Fe2 C103 -170.6(2) . . . . ? C106 C110 Fe2 C103 -51.2(3) . . . . ? C106 C110 Fe2 C109 119.43(19) . . . . ? C109 C110 Fe2 C101 110.17(14) . . . . ? C106 C110 Fe2 C101 -130.40(13) . . . . ? C109 C110 Fe2 C104 29.2(3) . . . . ? C106 C110 Fe2 C104 148.6(2) . . . . ? C109 C110 Fe2 C107 -82.17(14) . . . . ? C106 C110 Fe2 C107 37.26(12) . . . . ? C109 C110 Fe2 C102 152.97(13) . . . . ? C106 C110 Fe2 C102 -87.60(15) . . . . ? C109 C110 Fe2 C106 -119.43(19) . . . . ? C108 C109 Fe2 C105 112.89(13) . . . . ? C110 C109 Fe2 C105 -129.57(13) . . . . ? C191 C109 Fe2 C105 -8.7(3) . . . . ? C110 C109 Fe2 C108 117.54(18) . . . . ? C191 C109 Fe2 C108 -121.6(3) . . . . ? C108 C109 Fe2 C103 53.2(3) . . . . ? C110 C109 Fe2 C103 170.8(2) . . . . ? C191 C109 Fe2 C103 -68.3(4) . . . . ? C108 C109 Fe2 C110 -117.54(18) . . . . ? C191 C109 Fe2 C110 120.9(3) . . . . ? C108 C109 Fe2 C101 153.76(13) . . . . ? C110 C109 Fe2 C101 -88.70(14) . . . . ? C191 C109 Fe2 C101 32.2(3) . . . . ? C108 C109 Fe2 C104 73.88(15) . . . . ? C110 C109 Fe2 C104 -168.58(13) . . . . ? C191 C109 Fe2 C104 -47.7(3) . . . . ? C108 C109 Fe2 C107 -37.34(13) . . . . ? C110 C109 Fe2 C107 80.20(14) . . . . ? C191 C109 Fe2 C107 -158.9(3) . . . . ? C108 C109 Fe2 C102 179.38(18) . . . . ? C110 C109 Fe2 C102 -63.1(2) . . . . ? C191 C109 Fe2 C102 57.8(4) . . . . ? C108 C109 Fe2 C106 -80.50(13) . . . . ? C110 C109 Fe2 C106 37.04(13) . . . . ? C191 C109 Fe2 C106 157.9(3) . . . . ? C102 C101 Fe2 C105 -117.52(18) . . . . ? C111 C101 Fe2 C105 112.3(3) . . . . ? C105 C101 Fe2 C108 -43.5(2) . . . . ? C102 C101 Fe2 C108 -161.03(16) . . . . ? C111 C101 Fe2 C108 68.7(3) . . . . ? C105 C101 Fe2 C103 79.64(13) . . . . ? C102 C101 Fe2 C103 -37.88(12) . . . . ? C111 C101 Fe2 C103 -168.1(2) . . . . ? C105 C101 Fe2 C110 -121.72(13) . . . . ? C102 C101 Fe2 C110 120.76(13) . . . . ? C111 C101 Fe2 C110 -9.5(2) . . . . ? C105 C101 Fe2 C109 -78.66(15) . . . . ? C102 C101 Fe2 C109 163.82(12) . . . . ? C111 C101 Fe2 C109 33.6(2) . . . . ? C105 C101 Fe2 C104 36.66(13) . . . . ? C102 C101 Fe2 C104 -80.87(13) . . . . ? C111 C101 Fe2 C104 148.9(2) . . . . ? C105 C101 Fe2 C107 162.7(4) . . . . ? C102 C101 Fe2 C107 45.1(5) . . . . ? C111 C101 Fe2 C107 -85.1(5) . . . . ? C105 C101 Fe2 C102 117.52(18) . . . . ? C111 C101 Fe2 C102 -130.2(3) . . . . ? C105 C101 Fe2 C106 -161.83(12) . . . . ? C102 C101 Fe2 C106 80.65(15) . . . . ? C111 C101 Fe2 C106 -49.6(2) . . . . ? C103 C104 Fe2 C105 117.74(19) . . . . ? C141 C104 Fe2 C105 -119.9(3) . . . . ? C105 C104 Fe2 C108 112.69(14) . . . . ? C103 C104 Fe2 C108 -129.57(13) . . . . ? C141 C104 Fe2 C108 -7.2(3) . . . . ? C105 C104 Fe2 C103 -117.74(19) . . . . ? C141 C104 Fe2 C103 122.4(3) . . . . ? C105 C104 Fe2 C110 51.8(3) . . . . ? C103 C104 Fe2 C110 169.5(2) . . . . ? C141 C104 Fe2 C110 -68.1(4) . . . . ? C105 C104 Fe2 C109 73.33(15) . . . . ? C103 C104 Fe2 C109 -168.94(13) . . . . ? C141 C104 Fe2 C109 -46.6(3) . . . . ? C105 C104 Fe2 C101 -37.33(13) . . . . ? C103 C104 Fe2 C101 80.41(13) . . . . ? C141 C104 Fe2 C101 -157.2(3) . . . . ? C105 C104 Fe2 C107 153.48(13) . . . . ? C103 C104 Fe2 C107 -88.78(14) . . . . ? C141 C104 Fe2 C107 33.6(3) . . . . ? C105 C104 Fe2 C102 -80.95(14) . . . . ? C103 C104 Fe2 C102 36.78(13) . . . . ? C141 C104 Fe2 C102 159.2(3) . . . . ? C105 C104 Fe2 C106 178.09(18) . . . . ? C103 C104 Fe2 C106 -64.2(2) . . . . ? C141 C104 Fe2 C106 58.2(3) . . . . ? C108 C107 Fe2 C105 -42.8(2) . . . . ? C106 C107 Fe2 C105 -160.03(16) . . . . ? C171 C107 Fe2 C105 69.6(3) . . . . ? C106 C107 Fe2 C108 -117.23(18) . . . . ? C171 C107 Fe2 C108 112.4(3) . . . . ? C108 C107 Fe2 C103 -121.33(13) . . . . ? C106 C107 Fe2 C103 121.44(13) . . . . ? C171 C107 Fe2 C103 -8.9(2) . . . . ? C108 C107 Fe2 C110 80.11(13) . . . . ? C106 C107 Fe2 C110 -37.12(12) . . . . ? C171 C107 Fe2 C110 -167.5(2) . . . . ? C108 C107 Fe2 C109 36.89(13) . . . . ? C106 C107 Fe2 C109 -80.34(13) . . . . ? C171 C107 Fe2 C109 149.3(2) . . . . ? C108 C107 Fe2 C101 160.4(4) . . . . ? C106 C107 Fe2 C101 43.2(5) . . . . ? C171 C107 Fe2 C101 -87.2(5) . . . . ? C108 C107 Fe2 C104 -78.34(14) . . . . ? C106 C107 Fe2 C104 164.43(12) . . . . ? C171 C107 Fe2 C104 34.1(2) . . . . ? C108 C107 Fe2 C102 -162.33(13) . . . . ? C106 C107 Fe2 C102 80.45(15) . . . . ? C171 C107 Fe2 C102 -49.9(2) . . . . ? C108 C107 Fe2 C106 117.23(18) . . . . ? C171 C107 Fe2 C106 -130.4(3) . . . . ? C103 C102 Fe2 C105 -79.54(14) . . . . ? C101 C102 Fe2 C105 38.47(13) . . . . ? C121 C102 Fe2 C105 173.7(3) . . . . ? C103 C102 Fe2 C108 24.4(4) . . . . ? C101 C102 Fe2 C108 142.4(3) . . . . ? C121 C102 Fe2 C108 -82.4(4) . . . . ? C101 C102 Fe2 C103 118.02(18) . . . . ? C121 C102 Fe2 C103 -106.7(3) . . . . ? C103 C102 Fe2 C110 161.56(13) . . . . ? C101 C102 Fe2 C110 -80.42(15) . . . . ? C121 C102 Fe2 C110 54.8(3) . . . . ? C103 C102 Fe2 C109 -154.11(19) . . . . ? C101 C102 Fe2 C109 -36.1(3) . . . . ? C121 C102 Fe2 C109 99.2(3) . . . . ? C103 C102 Fe2 C101 -118.02(18) . . . . ? C121 C102 Fe2 C101 135.3(3) . . . . ? C103 C102 Fe2 C104 -36.53(12) . . . . ? C101 C102 Fe2 C104 81.48(13) . . . . ? C121 C102 Fe2 C104 -143.2(3) . . . . ? C103 C102 Fe2 C107 72.96(16) . . . . ? C101 C102 Fe2 C107 -169.02(12) . . . . ? C121 C102 Fe2 C107 -33.7(3) . . . . ? C103 C102 Fe2 C106 116.99(13) . . . . ? C101 C102 Fe2 C106 -125.00(13) . . . . ? C121 C102 Fe2 C106 10.3(3) . . . . ? C110 C106 Fe2 C105 21.3(4) . . . . ? C107 C106 Fe2 C105 140.6(3) . . . . ? C161 C106 Fe2 C105 -83.0(4) . . . . ? C110 C106 Fe2 C108 -80.59(14) . . . . ? C107 C106 Fe2 C108 38.72(12) . . . . ? C161 C106 Fe2 C108 175.1(3) . . . . ? C110 C106 Fe2 C103 160.80(13) . . . . ? C107 C106 Fe2 C103 -79.89(15) . . . . ? C161 C106 Fe2 C103 56.5(3) . . . . ? C107 C106 Fe2 C110 119.31(18) . . . . ? C161 C106 Fe2 C110 -104.3(3) . . . . ? C110 C106 Fe2 C109 -37.22(13) . . . . ? C107 C106 Fe2 C109 82.09(13) . . . . ? C161 C106 Fe2 C109 -141.5(3) . . . . ? C110 C106 Fe2 C101 71.33(16) . . . . ? C107 C106 Fe2 C101 -169.36(12) . . . . ? C161 C106 Fe2 C101 -33.0(3) . . . . ? C110 C106 Fe2 C104 -154.10(19) . . . . ? C107 C106 Fe2 C104 -34.8(3) . . . . ? C161 C106 Fe2 C104 101.6(3) . . . . ? C110 C106 Fe2 C107 -119.31(18) . . . . ? C161 C106 Fe2 C107 136.4(3) . . . . ? C110 C106 Fe2 C102 115.94(13) . . . . ? C107 C106 Fe2 C102 -124.75(13) . . . . ? C161 C106 Fe2 C102 11.6(3) . . . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 68.22 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 0.302 _refine_diff_density_min -0.329 _refine_diff_density_rms 0.052