Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Professor Selby A.R. Knox' _publ_contact_author_address ; School of Chemistry University of BRistol Bristol BS8 1TS UK ; _publ_contact_author_email selby.knox@bristol.ac.uk _publ_contact_author_phone '+44 117 928 7659' _publ_contact_author_fax '+44 117 929 0509' loop_ _publ_author_name _publ_author_address 'Kirsty M Anderson' ; School of Chemistry University of BRistol Bristol BS8 1TS UK ; 'Jonathan P.H. Charmant' ; School of Chemistry University of BRistol Bristol BS8 1TS UK ; 'James Dennett' ; School of Chemistry University of BRistol Bristol BS8 1TS UK ; 'Selby A.R. Knox' ; School of Chemistry University of BRistol Bristol BS8 1TS UK ; 'A. Guy Orpen' ; School of Chemistry University of BRistol Bristol BS8 1TS UK ; _publ_section_title ; The synthesis of [FeRu(CO)2(mu-CO)2(eta-C5H5)(eta-C5Me5)] and convenient entries to its organometallic chemistry ; data_5 _database_code_depnum_ccdc_archive 'CCDC 250405' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C19 H20 Fe O4 Ru' _chemical_formula_sum 'C19 H20 Fe O4 Ru' _chemical_formula_weight 469.27 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 16.855(5) _cell_length_b 11.632(2) _cell_length_c 9.278(2) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 1819.0(7) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 7949 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 1.714 _exptl_crystal_density_method none _exptl_crystal_F_000 944 _exptl_absorpt_coefficient_mu 1.647 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.707 _exptl_absorpt_correction_T_max 0.850 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'Frames, each covering 0.3 \% in \w' _diffrn_detector_area_resol_mean 8.192 _diffrn_standards_decay_% 0 _diffrn_reflns_number 11074 _diffrn_reflns_av_R_equivalents 0.0281 _diffrn_reflns_av_sigmaI/netI 0.0227 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.42 _diffrn_reflns_theta_max 27.48 _reflns_number_total 2182 _reflns_number_gt 1862 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker-AXS, 1996)' _computing_cell_refinement 'SAINT (Bruker-AXS, 1996)' _computing_data_reduction 'SAINT and SHELXTL (Bruker-AXS, 1996)' _computing_structure_solution 'SHELXTL (Bruker-AXS, 1996)' _computing_structure_refinement 'SHELXTL (Bruker-AXS, 1996)' _computing_molecular_graphics 'SHELXTL (Bruker-AXS, 1996)' _computing_publication_material 'SHELXTL (Bruker-AXS, 1996)' _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^)+(0.0330P)^2^] 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 SHELXL _refine_ls_extinction_coef 0.00085(15) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 2182 _refine_ls_number_parameters 131 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0275 _refine_ls_R_factor_gt 0.0206 _refine_ls_wR_factor_ref 0.0534 _refine_ls_wR_factor_gt 0.0512 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.006 _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 Fe2 Fe 0.83307(3) 0.2500 0.78686(4) 0.03048(11) Uani 1 2 d S . . Ru1 Ru 0.914818(12) 0.2500 1.03112(2) 0.01847(8) Uani 1 2 d S . . C1 C 0.91712(12) 0.15011(16) 1.2403(2) 0.0266(4) Uani 1 1 d . . . C2 C 0.83808(12) 0.18873(16) 1.21957(19) 0.0248(4) Uani 1 1 d . . . C3 C 0.96667(16) 0.2500 1.2515(3) 0.0280(6) Uani 1 2 d S . . C4 C 0.94298(18) 0.0277(2) 1.2574(3) 0.0544(7) Uani 1 1 d . . . H4A H 0.9347 0.0034 1.3575 0.082 Uiso 1 1 calc R . . H4B H 0.9994 0.0210 1.2332 0.082 Uiso 1 1 calc R . . H4C H 0.9118 -0.0215 1.1930 0.082 Uiso 1 1 calc R . . C5 C 0.76595(14) 0.1126(2) 1.2122(2) 0.0476(6) Uani 1 1 d . . . H5A H 0.7249 0.1501 1.1539 0.071 Uiso 1 1 calc R . . H5B H 0.7456 0.0994 1.3098 0.071 Uiso 1 1 calc R . . H5C H 0.7803 0.0389 1.1683 0.071 Uiso 1 1 calc R . . C6 C 1.0535(2) 0.2500 1.2843(4) 0.0564(11) Uani 1 2 d S . . H6A H 1.0616 0.2664 1.3868 0.085 Uiso 0.50 1 calc PR . . H6B H 1.0800 0.3091 1.2263 0.085 Uiso 0.50 1 calc PR . . H6C H 1.0760 0.1745 1.2611 0.085 Uiso 0.50 1 calc PR . . C7 C 0.8708(2) 0.1520(3) 0.6060(2) 0.0705(10) Uani 1 1 d . . . H7 H 0.8877 0.0741 0.6090 0.085 Uiso 1 1 calc R . . C8 C 0.9201(3) 0.2500 0.6211(4) 0.097(2) Uani 1 2 d S . . H8 H 0.9757 0.2500 0.6381 0.117 Uiso 1 2 calc SR . . C9 C 0.79440(17) 0.1898(2) 0.5860(2) 0.0468(6) Uani 1 1 d . . . H9 H 0.7491 0.1422 0.5742 0.056 Uiso 1 1 calc R . . C10 C 0.87051(11) 0.12258(19) 0.9067(2) 0.0287(4) Uani 1 1 d . . . O10 O 0.86575(10) 0.02221(13) 0.90956(17) 0.0418(4) Uani 1 1 d . . . C11 C 0.7384(2) 0.2500 0.8628(3) 0.0430(8) Uani 1 2 d S . . O11 O 0.67406(15) 0.2500 0.9060(3) 0.0697(9) Uani 1 2 d S . . C12 C 1.01416(17) 0.2500 0.9403(3) 0.0264(6) Uani 1 2 d S . . O12 O 1.07733(12) 0.2500 0.8936(3) 0.0425(6) Uani 1 2 d S . . 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 Fe2 0.0264(2) 0.0465(3) 0.0185(2) 0.000 -0.00199(17) 0.000 Ru1 0.01522(11) 0.02174(11) 0.01844(12) 0.000 0.00124(8) 0.000 C1 0.0314(11) 0.0270(10) 0.0212(9) 0.0035(7) 0.0046(8) 0.0062(8) C2 0.0240(10) 0.0313(10) 0.0191(9) 0.0005(7) 0.0042(8) -0.0059(8) C3 0.0178(14) 0.0481(17) 0.0181(13) 0.000 -0.0010(10) 0.000 C4 0.082(2) 0.0398(13) 0.0416(14) 0.0113(11) 0.0139(13) 0.0275(13) C5 0.0434(15) 0.0618(16) 0.0375(13) -0.0040(11) 0.0088(11) -0.0310(12) C6 0.0209(17) 0.114(3) 0.0346(19) 0.000 -0.0071(14) 0.000 C7 0.095(3) 0.097(2) 0.0197(12) -0.0032(13) 0.0045(14) 0.054(2) C8 0.034(2) 0.244(8) 0.0139(17) 0.000 0.0043(15) 0.000 C9 0.0704(18) 0.0491(13) 0.0210(10) -0.0036(10) -0.0085(11) -0.0071(13) C10 0.0257(11) 0.0380(12) 0.0225(10) -0.0057(8) 0.0020(8) -0.0037(8) O10 0.0520(11) 0.0323(9) 0.0411(9) -0.0093(7) -0.0050(8) -0.0093(7) C11 0.0325(18) 0.073(2) 0.0237(15) 0.000 -0.0079(13) 0.000 O11 0.0259(14) 0.142(3) 0.0415(15) 0.000 -0.0015(11) 0.000 C12 0.0271(16) 0.0254(13) 0.0266(14) 0.000 0.0024(11) 0.000 O12 0.0259(12) 0.0478(13) 0.0539(15) 0.000 0.0183(10) 0.000 _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 Fe2 C11 1.744(3) . ? Fe2 C10 1.957(2) 7_565 ? Fe2 C10 1.957(2) . ? Fe2 C9 2.094(2) . ? Fe2 C9 2.094(2) 7_565 ? Fe2 C8 2.126(4) . ? Fe2 C7 2.126(3) . ? Fe2 C7 2.126(3) 7_565 ? Fe2 Ru1 2.6522(7) . ? Ru1 C12 1.875(3) . ? Ru1 C10 2.022(2) . ? Ru1 C10 2.022(2) 7_565 ? Ru1 C3 2.224(3) . ? Ru1 C1 2.2620(19) 7_565 ? Ru1 C1 2.2620(19) . ? Ru1 C2 2.2886(19) . ? Ru1 C2 2.2886(18) 7_565 ? C1 C2 1.419(3) . ? C1 C3 1.435(3) . ? C1 C4 1.498(3) . ? C2 C2 1.426(4) 7_565 ? C2 C5 1.505(3) . ? C3 C1 1.435(3) 7_565 ? C3 C6 1.496(4) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C9 1.374(4) . ? C7 C8 1.417(4) . ? C7 H7 0.9500 . ? C8 C7 1.417(4) 7_565 ? C8 H8 0.9500 . ? C9 C9 1.401(5) 7_565 ? C10 O10 1.171(2) . ? C11 O11 1.156(4) . ? C12 O12 1.149(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 C11 Fe2 C10 93.75(9) . 7_565 ? C11 Fe2 C10 93.75(9) . . ? C10 Fe2 C10 98.43(12) 7_565 . ? C11 Fe2 C9 94.28(13) . . ? C10 Fe2 C9 149.19(9) 7_565 . ? C10 Fe2 C9 110.64(9) . . ? C11 Fe2 C9 94.28(13) . 7_565 ? C10 Fe2 C9 110.64(9) 7_565 7_565 ? C10 Fe2 C9 149.19(9) . 7_565 ? C9 Fe2 C9 39.07(13) . 7_565 ? C11 Fe2 C8 157.47(15) . . ? C10 Fe2 C8 100.87(9) 7_565 . ? C10 Fe2 C8 100.87(9) . . ? C9 Fe2 C8 64.60(13) . . ? C9 Fe2 C8 64.60(13) 7_565 . ? C11 Fe2 C7 126.35(13) . . ? C10 Fe2 C7 139.26(12) 7_565 . ? C10 Fe2 C7 86.91(10) . . ? C9 Fe2 C7 37.98(10) . . ? C9 Fe2 C7 64.54(10) 7_565 . ? C8 Fe2 C7 38.94(11) . . ? C11 Fe2 C7 126.35(13) . 7_565 ? C10 Fe2 C7 86.91(10) 7_565 7_565 ? C10 Fe2 C7 139.26(12) . 7_565 ? C9 Fe2 C7 64.54(10) . 7_565 ? C9 Fe2 C7 37.98(10) 7_565 7_565 ? C8 Fe2 C7 38.94(11) . 7_565 ? C7 Fe2 C7 64.82(19) . 7_565 ? C11 Fe2 Ru1 97.48(10) . . ? C10 Fe2 Ru1 49.24(6) 7_565 . ? C10 Fe2 Ru1 49.24(6) . . ? C9 Fe2 Ru1 157.19(7) . . ? C9 Fe2 Ru1 157.19(7) 7_565 . ? C8 Fe2 Ru1 105.05(12) . . ? C7 Fe2 Ru1 121.26(8) . . ? C7 Fe2 Ru1 121.26(8) 7_565 . ? C12 Ru1 C10 94.20(8) . . ? C12 Ru1 C10 94.20(8) . 7_565 ? C10 Ru1 C10 94.31(12) . 7_565 ? C12 Ru1 C3 93.58(11) . . ? C10 Ru1 C3 132.08(6) . . ? C10 Ru1 C3 132.08(6) 7_565 . ? C12 Ru1 C1 111.74(9) . 7_565 ? C10 Ru1 C1 150.77(7) . 7_565 ? C10 Ru1 C1 96.86(8) 7_565 7_565 ? C3 Ru1 C1 37.30(6) . 7_565 ? C12 Ru1 C1 111.74(9) . . ? C10 Ru1 C1 96.86(8) . . ? C10 Ru1 C1 150.77(7) 7_565 . ? C3 Ru1 C1 37.30(6) . . ? C1 Ru1 C1 61.82(10) 7_565 . ? C12 Ru1 C2 148.03(8) . . ? C10 Ru1 C2 89.94(7) . . ? C10 Ru1 C2 117.11(8) 7_565 . ? C3 Ru1 C2 61.29(8) . . ? C1 Ru1 C2 60.94(7) 7_565 . ? C1 Ru1 C2 36.33(7) . . ? C12 Ru1 C2 148.03(9) . 7_565 ? C10 Ru1 C2 117.11(8) . 7_565 ? C10 Ru1 C2 89.94(7) 7_565 7_565 ? C3 Ru1 C2 61.29(8) . 7_565 ? C1 Ru1 C2 36.33(7) 7_565 7_565 ? C1 Ru1 C2 60.94(7) . 7_565 ? C2 Ru1 C2 36.29(10) . 7_565 ? C12 Ru1 Fe2 94.58(9) . . ? C10 Ru1 Fe2 47.18(6) . . ? C10 Ru1 Fe2 47.18(6) 7_565 . ? C3 Ru1 Fe2 171.84(7) . . ? C1 Ru1 Fe2 137.89(6) 7_565 . ? C1 Ru1 Fe2 137.89(6) . . ? C2 Ru1 Fe2 111.05(5) . . ? C2 Ru1 Fe2 111.05(5) 7_565 . ? C2 C1 C3 107.46(17) . . ? C2 C1 C4 126.1(2) . . ? C3 C1 C4 126.4(2) . . ? C2 C1 Ru1 72.86(11) . . ? C3 C1 Ru1 69.90(13) . . ? C4 C1 Ru1 125.78(15) . . ? C1 C2 C2 108.46(11) . 7_565 ? C1 C2 C5 125.32(19) . . ? C2 C2 C5 126.02(14) 7_565 . ? C1 C2 Ru1 70.81(11) . . ? C2 C2 Ru1 71.85(5) 7_565 . ? C5 C2 Ru1 127.23(14) . . ? C1 C3 C1 108.2(2) . 7_565 ? C1 C3 C6 125.79(12) . . ? C1 C3 C6 125.79(12) 7_565 . ? C1 C3 Ru1 72.80(13) . . ? C1 C3 Ru1 72.80(13) 7_565 . ? C6 C3 Ru1 124.9(2) . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C2 C5 H5A 109.5 . . ? C2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C9 C7 C8 107.8(3) . . ? C9 C7 Fe2 69.75(15) . . ? C8 C7 Fe2 70.5(2) . . ? C9 C7 H7 126.1 . . ? C8 C7 H7 126.1 . . ? Fe2 C7 H7 125.2 . . ? C7 C8 C7 107.1(4) . 7_565 ? C7 C8 Fe2 70.55(19) . . ? C7 C8 Fe2 70.55(19) 7_565 . ? C7 C8 H8 126.5 . . ? C7 C8 H8 126.5 7_565 . ? Fe2 C8 H8 124.1 . . ? C7 C9 C9 108.65(19) . 7_565 ? C7 C9 Fe2 72.27(15) . . ? C9 C9 Fe2 70.47(7) 7_565 . ? C7 C9 H9 125.7 . . ? C9 C9 H9 125.7 7_565 . ? Fe2 C9 H9 123.2 . . ? O10 C10 Fe2 138.23(17) . . ? O10 C10 Ru1 138.05(17) . . ? Fe2 C10 Ru1 83.59(8) . . ? O11 C11 Fe2 176.5(3) . . ? O12 C12 Ru1 175.4(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 Fe2 Ru1 C12 180.0 . . . . ? C10 Fe2 Ru1 C12 -91.49(8) 7_565 . . . ? C10 Fe2 Ru1 C12 91.49(8) . . . . ? C9 Fe2 Ru1 C12 59.6(2) . . . . ? C9 Fe2 Ru1 C12 -59.6(2) 7_565 . . . ? C8 Fe2 Ru1 C12 0.0 . . . . ? C7 Fe2 Ru1 C12 38.83(12) . . . . ? C7 Fe2 Ru1 C12 -38.83(12) 7_565 . . . ? C11 Fe2 Ru1 C10 88.51(8) . . . . ? C10 Fe2 Ru1 C10 177.02(15) 7_565 . . . ? C9 Fe2 Ru1 C10 -31.9(2) . . . . ? C9 Fe2 Ru1 C10 -151.1(2) 7_565 . . . ? C8 Fe2 Ru1 C10 -91.49(8) . . . . ? C7 Fe2 Ru1 C10 -52.66(14) . . . . ? C7 Fe2 Ru1 C10 -130.32(14) 7_565 . . . ? C11 Fe2 Ru1 C10 -88.51(8) . . . 7_565 ? C10 Fe2 Ru1 C10 -177.02(15) . . . 7_565 ? C9 Fe2 Ru1 C10 151.1(2) . . . 7_565 ? C9 Fe2 Ru1 C10 31.9(2) 7_565 . . 7_565 ? C8 Fe2 Ru1 C10 91.49(8) . . . 7_565 ? C7 Fe2 Ru1 C10 130.32(14) . . . 7_565 ? C7 Fe2 Ru1 C10 52.66(14) 7_565 . . 7_565 ? C11 Fe2 Ru1 C1 -50.00(7) . . . 7_565 ? C10 Fe2 Ru1 C1 38.51(11) 7_565 . . 7_565 ? C10 Fe2 Ru1 C1 -138.51(10) . . . 7_565 ? C9 Fe2 Ru1 C1 -170.4(2) . . . 7_565 ? C9 Fe2 Ru1 C1 70.4(2) 7_565 . . 7_565 ? C8 Fe2 Ru1 C1 130.00(7) . . . 7_565 ? C7 Fe2 Ru1 C1 168.83(14) . . . 7_565 ? C7 Fe2 Ru1 C1 91.17(15) 7_565 . . 7_565 ? C11 Fe2 Ru1 C1 50.00(7) . . . . ? C10 Fe2 Ru1 C1 138.51(10) 7_565 . . . ? C10 Fe2 Ru1 C1 -38.51(11) . . . . ? C9 Fe2 Ru1 C1 -70.4(2) . . . . ? C9 Fe2 Ru1 C1 170.4(2) 7_565 . . . ? C8 Fe2 Ru1 C1 -130.00(7) . . . . ? C7 Fe2 Ru1 C1 -91.17(15) . . . . ? C7 Fe2 Ru1 C1 -168.83(14) 7_565 . . . ? C11 Fe2 Ru1 C2 19.49(5) . . . . ? C10 Fe2 Ru1 C2 108.00(9) 7_565 . . . ? C10 Fe2 Ru1 C2 -69.02(9) . . . . ? C9 Fe2 Ru1 C2 -100.9(2) . . . . ? C9 Fe2 Ru1 C2 139.9(2) 7_565 . . . ? C8 Fe2 Ru1 C2 -160.51(5) . . . . ? C7 Fe2 Ru1 C2 -121.68(14) . . . . ? C7 Fe2 Ru1 C2 160.66(13) 7_565 . . . ? C11 Fe2 Ru1 C2 -19.49(5) . . . 7_565 ? C10 Fe2 Ru1 C2 69.02(9) 7_565 . . 7_565 ? C10 Fe2 Ru1 C2 -108.00(9) . . . 7_565 ? C9 Fe2 Ru1 C2 -139.9(2) . . . 7_565 ? C9 Fe2 Ru1 C2 100.9(2) 7_565 . . 7_565 ? C8 Fe2 Ru1 C2 160.51(5) . . . 7_565 ? C7 Fe2 Ru1 C2 -160.66(13) . . . 7_565 ? C7 Fe2 Ru1 C2 121.68(14) 7_565 . . 7_565 ? C12 Ru1 C1 C2 -177.81(11) . . . . ? C10 Ru1 C1 C2 -80.49(12) . . . . ? C10 Ru1 C1 C2 31.2(2) 7_565 . . . ? C3 Ru1 C1 C2 116.56(17) . . . . ? C1 Ru1 C1 C2 78.38(11) 7_565 . . . ? C2 Ru1 C1 C2 36.78(12) 7_565 . . . ? Fe2 Ru1 C1 C2 -53.10(13) . . . . ? C12 Ru1 C1 C3 65.63(14) . . . . ? C10 Ru1 C1 C3 162.95(13) . . . . ? C10 Ru1 C1 C3 -85.3(2) 7_565 . . . ? C1 Ru1 C1 C3 -38.18(14) 7_565 . . . ? C2 Ru1 C1 C3 -116.56(17) . . . . ? C2 Ru1 C1 C3 -79.78(14) 7_565 . . . ? Fe2 Ru1 C1 C3 -169.67(10) . . . . ? C12 Ru1 C1 C4 -55.3(2) . . . . ? C10 Ru1 C1 C4 42.0(2) . . . . ? C10 Ru1 C1 C4 153.7(2) 7_565 . . . ? C3 Ru1 C1 C4 -121.0(3) . . . . ? C1 Ru1 C1 C4 -159.15(19) 7_565 . . . ? C2 Ru1 C1 C4 122.5(3) . . . . ? C2 Ru1 C1 C4 159.3(2) 7_565 . . . ? Fe2 Ru1 C1 C4 69.4(2) . . . . ? C3 C1 C2 C2 -0.66(18) . . . 7_565 ? C4 C1 C2 C2 175.47(18) . . . 7_565 ? Ru1 C1 C2 C2 -62.38(13) . . . 7_565 ? C3 C1 C2 C5 -175.7(2) . . . . ? C4 C1 C2 C5 0.4(3) . . . . ? Ru1 C1 C2 C5 122.59(19) . . . . ? C3 C1 C2 Ru1 61.71(15) . . . . ? C4 C1 C2 Ru1 -122.2(2) . . . . ? C12 Ru1 C2 C1 3.85(19) . . . . ? C10 Ru1 C2 C1 101.71(12) . . . . ? C10 Ru1 C2 C1 -163.48(12) 7_565 . . . ? C3 Ru1 C2 C1 -38.17(10) . . . . ? C1 Ru1 C2 C1 -81.00(15) 7_565 . . . ? C2 Ru1 C2 C1 -117.83(10) 7_565 . . . ? Fe2 Ru1 C2 C1 144.93(10) . . . . ? C12 Ru1 C2 C2 121.68(13) . . . 7_565 ? C10 Ru1 C2 C2 -140.47(6) . . . 7_565 ? C10 Ru1 C2 C2 -45.65(7) 7_565 . . 7_565 ? C3 Ru1 C2 C2 79.66(11) . . . 7_565 ? C1 Ru1 C2 C2 36.82(7) 7_565 . . 7_565 ? C1 Ru1 C2 C2 117.83(10) . . . 7_565 ? Fe2 Ru1 C2 C2 -97.25(10) . . . 7_565 ? C12 Ru1 C2 C5 -116.4(2) . . . . ? C10 Ru1 C2 C5 -18.6(2) . . . . ? C10 Ru1 C2 C5 76.2(2) 7_565 . . . ? C3 Ru1 C2 C5 -158.5(2) . . . . ? C1 Ru1 C2 C5 158.7(2) 7_565 . . . ? C1 Ru1 C2 C5 -120.3(2) . . . . ? C2 Ru1 C2 C5 121.88(19) 7_565 . . . ? Fe2 Ru1 C2 C5 24.6(2) . . . . ? C2 C1 C3 C1 1.1(3) . . . 7_565 ? C4 C1 C3 C1 -175.05(16) . . . 7_565 ? Ru1 C1 C3 C1 64.70(18) . . . 7_565 ? C2 C1 C3 C6 175.4(3) . . . . ? C4 C1 C3 C6 -0.7(4) . . . . ? Ru1 C1 C3 C6 -121.0(3) . . . . ? C2 C1 C3 Ru1 -63.64(14) . . . . ? C4 C1 C3 Ru1 120.3(2) . . . . ? C12 Ru1 C3 C1 -122.03(12) . . . . ? C10 Ru1 C3 C1 -23.09(18) . . . . ? C10 Ru1 C3 C1 139.03(11) 7_565 . . . ? C1 Ru1 C3 C1 115.9(2) 7_565 . . . ? C2 Ru1 C3 C1 37.17(12) . . . . ? C2 Ru1 C3 C1 78.77(14) 7_565 . . . ? C12 Ru1 C3 C1 122.03(12) . . . 7_565 ? C10 Ru1 C3 C1 -139.03(11) . . . 7_565 ? C10 Ru1 C3 C1 23.09(18) 7_565 . . 7_565 ? C1 Ru1 C3 C1 -115.9(2) . . . 7_565 ? C2 Ru1 C3 C1 -78.77(14) . . . 7_565 ? C2 Ru1 C3 C1 -37.17(12) 7_565 . . 7_565 ? C12 Ru1 C3 C6 0.0 . . . . ? C10 Ru1 C3 C6 98.94(10) . . . . ? C10 Ru1 C3 C6 -98.94(10) 7_565 . . . ? C1 Ru1 C3 C6 -122.03(12) 7_565 . . . ? C1 Ru1 C3 C6 122.03(12) . . . . ? C2 Ru1 C3 C6 159.20(6) . . . . ? C2 Ru1 C3 C6 -159.20(6) 7_565 . . . ? C11 Fe2 C7 C9 37.6(2) . . . . ? C10 Fe2 C7 C9 -130.65(17) 7_565 . . . ? C10 Fe2 C7 C9 130.01(18) . . . . ? C9 Fe2 C7 C9 -38.04(17) 7_565 . . . ? C8 Fe2 C7 C9 -118.4(3) . . . . ? C7 Fe2 C7 C9 -80.23(19) 7_565 . . . ? Ru1 Fe2 C7 C9 167.10(13) . . . . ? C11 Fe2 C7 C8 156.06(18) . . . . ? C10 Fe2 C7 C8 -12.2(3) 7_565 . . . ? C10 Fe2 C7 C8 -111.5(2) . . . . ? C9 Fe2 C7 C8 118.4(3) . . . . ? C9 Fe2 C7 C8 80.4(2) 7_565 . . . ? C7 Fe2 C7 C8 38.2(2) 7_565 . . . ? Ru1 Fe2 C7 C8 -74.5(2) . . . . ? C9 C7 C8 C7 -1.4(4) . . . 7_565 ? Fe2 C7 C8 C7 -61.5(2) . . . 7_565 ? C9 C7 C8 Fe2 60.05(19) . . . . ? C11 Fe2 C8 C7 -58.52(17) . . . . ? C10 Fe2 C8 C7 171.92(17) 7_565 . . . ? C10 Fe2 C8 C7 71.0(2) . . . . ? C9 Fe2 C8 C7 -36.80(17) . . . . ? C9 Fe2 C8 C7 -80.2(2) 7_565 . . . ? C7 Fe2 C8 C7 -117.0(3) 7_565 . . . ? Ru1 Fe2 C8 C7 121.48(17) . . . . ? C11 Fe2 C8 C7 58.52(17) . . . 7_565 ? C10 Fe2 C8 C7 -71.0(2) 7_565 . . 7_565 ? C10 Fe2 C8 C7 -171.92(17) . . . 7_565 ? C9 Fe2 C8 C7 80.2(2) . . . 7_565 ? C9 Fe2 C8 C7 36.80(17) 7_565 . . 7_565 ? C7 Fe2 C8 C7 117.0(3) . . . 7_565 ? Ru1 Fe2 C8 C7 -121.48(17) . . . 7_565 ? C8 C7 C9 C9 0.9(2) . . . 7_565 ? Fe2 C7 C9 C9 61.42(8) . . . 7_565 ? C8 C7 C9 Fe2 -60.5(2) . . . . ? C11 Fe2 C9 C7 -150.46(18) . . . . ? C10 Fe2 C9 C7 104.8(2) 7_565 . . . ? C10 Fe2 C9 C7 -54.8(2) . . . . ? C9 Fe2 C9 C7 118.02(18) 7_565 . . . ? C8 Fe2 C9 C7 37.71(19) . . . . ? C7 Fe2 C9 C7 81.0(3) 7_565 . . . ? Ru1 Fe2 C9 C7 -29.5(3) . . . . ? C11 Fe2 C9 C9 91.52(16) . . . 7_565 ? C10 Fe2 C9 C9 -13.17(16) 7_565 . . 7_565 ? C10 Fe2 C9 C9 -172.83(9) . . . 7_565 ? C8 Fe2 C9 C9 -80.30(16) . . . 7_565 ? C7 Fe2 C9 C9 -118.02(18) . . . 7_565 ? C7 Fe2 C9 C9 -36.99(13) 7_565 . . 7_565 ? Ru1 Fe2 C9 C9 -147.5(2) . . . 7_565 ? C11 Fe2 C10 O10 79.5(3) . . . . ? C10 Fe2 C10 O10 173.91(19) 7_565 . . . ? C9 Fe2 C10 O10 -16.5(3) . . . . ? C9 Fe2 C10 O10 -25.3(4) 7_565 . . . ? C8 Fe2 C10 O10 -83.2(3) . . . . ? C7 Fe2 C10 O10 -46.7(3) . . . . ? C7 Fe2 C10 O10 -91.0(3) 7_565 . . . ? Ru1 Fe2 C10 O10 176.2(3) . . . . ? C11 Fe2 C10 Ru1 -96.64(9) . . . . ? C10 Fe2 C10 Ru1 -2.28(11) 7_565 . . . ? C9 Fe2 C10 Ru1 167.35(9) . . . . ? C9 Fe2 C10 Ru1 158.52(17) 7_565 . . . ? C8 Fe2 C10 Ru1 100.58(10) . . . . ? C7 Fe2 C10 Ru1 137.11(12) . . . . ? C7 Fe2 C10 Ru1 92.80(15) 7_565 . . . ? C12 Ru1 C10 O10 91.4(3) . . . . ? C10 Ru1 C10 O10 -174.01(19) 7_565 . . . ? C3 Ru1 C10 O10 -7.2(3) . . . . ? C1 Ru1 C10 O10 -61.7(3) 7_565 . . . ? C1 Ru1 C10 O10 -21.1(3) . . . . ? C2 Ru1 C10 O10 -56.8(2) . . . . ? C2 Ru1 C10 O10 -81.9(3) 7_565 . . . ? Fe2 Ru1 C10 O10 -176.2(3) . . . . ? C12 Ru1 C10 Fe2 -92.35(8) . . . . ? C10 Ru1 C10 Fe2 2.19(11) 7_565 . . . ? C3 Ru1 C10 Fe2 168.98(10) . . . . ? C1 Ru1 C10 Fe2 114.52(15) 7_565 . . . ? C1 Ru1 C10 Fe2 155.13(7) . . . . ? C2 Ru1 C10 Fe2 119.38(7) . . . . ? C2 Ru1 C10 Fe2 94.34(8) 7_565 . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.355 _refine_diff_density_min -0.420 _refine_diff_density_rms 0.063 #===END data_11 _database_code_depnum_ccdc_archive 'CCDC 250406' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C23 H28 Fe O4 Ru' _chemical_formula_sum 'C23 H28 Fe O4 Ru' _chemical_formula_weight 525.37 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/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 9.0302(12) _cell_length_b 15.942(3) _cell_length_c 15.4674(18) _cell_angle_alpha 90.00 _cell_angle_beta 91.577(12) _cell_angle_gamma 90.00 _cell_volume 2225.8(6) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 51 _cell_measurement_theta_min 4.69 _cell_measurement_theta_max 12.37 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.568 _exptl_crystal_density_method none _exptl_crystal_F_000 1072 _exptl_absorpt_coefficient_mu 1.355 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.626 _exptl_absorpt_correction_T_max 0.761 _exptl_absorpt_process_details 'XPREP (Bruker-AXS, 1996)' _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '2\q scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_decay_% 0 _diffrn_reflns_number 4405 _diffrn_reflns_av_R_equivalents 0.0300 _diffrn_reflns_av_sigmaI/netI 0.0408 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3287 _reflns_number_gt 2777 _reflns_threshold_expression >2\s(I) _computing_data_collection 'XSCANS (Bruker-AXS, 1996)' _computing_cell_refinement 'XSCANS (Bruker-AXS, 1996)' _computing_data_reduction 'SHELXTL (Bruker-AXS, 1996)' _computing_structure_solution 'SHELXTL (Bruker-AXS, 1996)' _computing_structure_refinement 'SHELXTL (Bruker-AXS, 1996)' _computing_molecular_graphics 'SHELXTL (Bruker-AXS, 1996)' _computing_publication_material 'SHELXTL (Bruker-AXS, 1996)' _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^)+(0.0253P)^2^+3.4292P] 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_number_reflns 3287 _refine_ls_number_parameters 273 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0431 _refine_ls_R_factor_gt 0.0318 _refine_ls_wR_factor_ref 0.0758 _refine_ls_wR_factor_gt 0.0708 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _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 Fe Fe 0.45275(6) 0.15054(3) 0.34159(3) 0.01839(15) Uani 1 1 d . . . Ru Ru 0.33501(3) 0.12588(2) 0.184826(18) 0.01975(11) Uani 1 1 d . . . C1 C 0.3312(5) 0.0107(3) 0.1778(3) 0.0366(11) Uani 1 1 d . . . C2 C 0.2595(4) 0.1152(3) 0.3066(2) 0.0278(10) Uani 1 1 d . . . C3 C 0.5493(4) 0.1163(3) 0.2305(2) 0.0204(8) Uani 1 1 d D . . H3 H 0.628(3) 0.147(2) 0.205(2) 0.024 Uiso 1 1 d D . . C4 C 0.5953(4) 0.0604(3) 0.2959(2) 0.0206(9) Uani 1 1 d . . . C5 C 0.4800(4) 0.0330(3) 0.3518(2) 0.0219(9) Uani 1 1 d . . . C6 C 0.7591(4) 0.0427(3) 0.3193(3) 0.0282(10) Uani 1 1 d . . . C7 C 0.8073(6) -0.0267(3) 0.2588(3) 0.0494(14) Uani 1 1 d . . . H7A H 0.7511 -0.0779 0.2705 0.074 Uiso 1 1 calc R . . H7B H 0.9133 -0.0377 0.2682 0.074 Uiso 1 1 calc R . . H7C H 0.7886 -0.0094 0.1987 0.074 Uiso 1 1 calc R . . C8 C 0.7853(5) 0.0170(4) 0.4131(3) 0.0484(14) Uani 1 1 d . . . H8A H 0.8907 0.0048 0.4234 0.073 Uiso 1 1 calc R . . H8B H 0.7269 -0.0333 0.4252 0.073 Uiso 1 1 calc R . . H8C H 0.7552 0.0627 0.4511 0.073 Uiso 1 1 calc R . . C10 C 0.3732(5) 0.2027(3) 0.4539(3) 0.0385(11) Uani 1 1 d . . . H10 H 0.2909 0.1814 0.4839 0.046 Uiso 1 1 calc R . . C11 C 0.3681(6) 0.2636(3) 0.3871(3) 0.0416(12) Uani 1 1 d . . . H11 H 0.2813 0.2898 0.3638 0.050 Uiso 1 1 calc R . . C12 C 0.5125(6) 0.2782(3) 0.3615(3) 0.0405(13) Uani 1 1 d . . . H12 H 0.5416 0.3169 0.3184 0.049 Uiso 1 1 calc R . . C13 C 0.6071(5) 0.2260(3) 0.4104(3) 0.0374(11) Uani 1 1 d . . . H13 H 0.7116 0.2224 0.4059 0.045 Uiso 1 1 calc R . . C14 C 0.5201(5) 0.1801(3) 0.4674(2) 0.0344(11) Uani 1 1 d . . . H14 H 0.5559 0.1401 0.5085 0.041 Uiso 1 1 calc R . . C20 C 0.3778(5) 0.2059(3) 0.0664(2) 0.0298(10) Uani 1 1 d . . . C21 C 0.3080(5) 0.2588(3) 0.1274(2) 0.0276(10) Uani 1 1 d . . . C22 C 0.1640(5) 0.2245(3) 0.1428(2) 0.0260(9) Uani 1 1 d . . . C23 C 0.1449(4) 0.1527(3) 0.0921(2) 0.0251(9) Uani 1 1 d . . . C24 C 0.2777(5) 0.1390(3) 0.0455(2) 0.0293(10) Uani 1 1 d . . . C25 C 0.5247(6) 0.2218(4) 0.0276(3) 0.0515(14) Uani 1 1 d . . . H25A H 0.5927 0.2455 0.0716 0.077 Uiso 1 1 calc R . . H25B H 0.5126 0.2614 -0.0205 0.077 Uiso 1 1 calc R . . H25C H 0.5652 0.1689 0.0063 0.077 Uiso 1 1 calc R . . C26 C 0.3656(6) 0.3421(3) 0.1579(3) 0.0431(12) Uani 1 1 d . . . H26A H 0.3298 0.3535 0.2159 0.065 Uiso 1 1 calc R . . H26B H 0.3305 0.3861 0.1181 0.065 Uiso 1 1 calc R . . H26C H 0.4741 0.3411 0.1596 0.065 Uiso 1 1 calc R . . C27 C 0.0494(5) 0.2663(3) 0.1968(3) 0.0345(11) Uani 1 1 d . . . H27A H 0.0037 0.3126 0.1640 0.052 Uiso 1 1 calc R . . H27B H 0.0967 0.2882 0.2499 0.052 Uiso 1 1 calc R . . H27C H -0.0268 0.2254 0.2115 0.052 Uiso 1 1 calc R . . C28 C 0.0043(5) 0.1027(3) 0.0815(3) 0.0395(12) Uani 1 1 d . . . H28A H 0.0286 0.0431 0.0760 0.059 Uiso 1 1 calc R . . H28B H -0.0505 0.1214 0.0295 0.059 Uiso 1 1 calc R . . H28C H -0.0568 0.1110 0.1322 0.059 Uiso 1 1 calc R . . C29 C 0.2999(6) 0.0741(3) -0.0235(3) 0.0469(13) Uani 1 1 d . . . H29A H 0.4061 0.0646 -0.0304 0.070 Uiso 1 1 calc R . . H29B H 0.2555 0.0939 -0.0783 0.070 Uiso 1 1 calc R . . H29C H 0.2524 0.0215 -0.0067 0.070 Uiso 1 1 calc R . . O1 O 0.3262(5) -0.0604(2) 0.1659(2) 0.0664(12) Uani 1 1 d . . . O2 O 0.1453(3) 0.0993(2) 0.33992(19) 0.0459(9) Uani 1 1 d . . . O3 O 0.4403(3) -0.02847(18) 0.38911(18) 0.0350(7) Uani 1 1 d . . . O4 O 0.8386(3) 0.1178(2) 0.3013(2) 0.0450(8) Uani 1 1 d . . . H4 H 0.9277 0.1120 0.3171 0.068 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 Fe 0.0173(3) 0.0203(3) 0.0174(3) 0.0001(2) -0.0015(2) 0.0008(2) Ru 0.01944(18) 0.0205(2) 0.01896(16) 0.00320(13) -0.00567(11) -0.00349(15) C1 0.049(3) 0.029(3) 0.031(2) 0.005(2) -0.015(2) -0.009(2) C2 0.023(2) 0.035(3) 0.026(2) 0.0073(18) -0.0029(17) 0.003(2) C3 0.0171(19) 0.028(2) 0.0164(17) -0.0024(16) -0.0023(14) 0.0000(19) C4 0.018(2) 0.025(2) 0.0182(17) -0.0047(16) -0.0018(15) 0.0050(18) C5 0.019(2) 0.027(2) 0.0190(18) -0.0038(17) -0.0104(15) 0.0023(19) C6 0.021(2) 0.036(3) 0.028(2) 0.0050(18) 0.0005(17) 0.008(2) C7 0.044(3) 0.054(4) 0.050(3) -0.006(2) 0.000(2) 0.028(3) C8 0.031(3) 0.080(4) 0.033(2) 0.012(3) -0.009(2) 0.017(3) C10 0.048(3) 0.040(3) 0.029(2) -0.007(2) 0.012(2) 0.010(2) C11 0.055(3) 0.027(3) 0.042(3) -0.010(2) -0.007(2) 0.018(3) C12 0.074(4) 0.017(2) 0.030(2) -0.0033(18) -0.007(2) -0.013(2) C13 0.038(3) 0.040(3) 0.034(2) -0.014(2) -0.011(2) -0.001(2) C14 0.057(3) 0.029(3) 0.0167(19) -0.0059(17) -0.010(2) 0.012(2) C20 0.025(2) 0.040(3) 0.024(2) 0.0165(19) -0.0032(17) -0.001(2) C21 0.031(2) 0.025(2) 0.027(2) 0.0100(17) -0.0080(18) -0.003(2) C22 0.029(2) 0.027(2) 0.0214(19) 0.0079(17) -0.0030(17) 0.003(2) C23 0.025(2) 0.028(2) 0.0217(18) 0.0061(17) -0.0097(16) -0.0003(19) C24 0.035(2) 0.030(3) 0.0224(19) 0.0027(17) -0.0080(17) 0.001(2) C25 0.041(3) 0.066(4) 0.047(3) 0.022(3) 0.006(2) -0.008(3) C26 0.051(3) 0.032(3) 0.045(3) 0.008(2) -0.015(2) -0.012(3) C27 0.037(3) 0.033(3) 0.034(2) 0.007(2) -0.0001(19) 0.008(2) C28 0.032(3) 0.042(3) 0.043(3) 0.008(2) -0.015(2) -0.012(2) C29 0.061(3) 0.053(3) 0.027(2) -0.005(2) -0.008(2) 0.011(3) O1 0.115(4) 0.027(2) 0.056(2) 0.0006(17) -0.022(2) -0.016(2) O2 0.0168(16) 0.084(3) 0.0373(17) 0.0190(17) 0.0023(13) -0.0033(17) O3 0.0433(19) 0.0249(18) 0.0367(16) 0.0102(14) 0.0001(14) -0.0086(15) O4 0.0164(15) 0.057(2) 0.061(2) 0.0084(18) -0.0045(14) -0.0008(16) _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 Fe C5 1.896(4) . ? Fe C2 1.898(4) . ? Fe C3 2.023(4) . ? Fe C4 2.067(4) . ? Fe C10 2.072(4) . ? Fe C14 2.077(4) . ? Fe C11 2.087(4) . ? Fe C13 2.108(4) . ? Fe C12 2.126(4) . ? Fe Ru 2.6499(7) . ? Ru C1 1.840(5) . ? Ru C2 2.028(4) . ? Ru C3 2.047(4) . ? Ru C24 2.212(4) . ? Ru C23 2.247(4) . ? Ru C20 2.274(4) . ? Ru C22 2.286(4) . ? Ru C21 2.308(4) . ? C1 O1 1.149(6) . ? C2 O2 1.193(5) . ? C3 C4 1.403(5) . ? C3 H3 0.956(19) . ? C4 C5 1.440(6) . ? C4 C6 1.539(5) . ? C5 O3 1.197(5) . ? C6 O4 1.427(5) . ? C6 C8 1.520(6) . ? C6 C7 1.521(6) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C10 C14 1.385(7) . ? C10 C11 1.417(6) . ? C10 H10 0.9500 . ? C11 C12 1.392(7) . ? C11 H11 0.9500 . ? C12 C13 1.400(6) . ? C12 H12 0.9500 . ? C13 C14 1.404(6) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C20 C21 1.426(6) . ? C20 C24 1.429(6) . ? C20 C25 1.493(6) . ? C21 C22 1.436(6) . ? C21 C26 1.496(6) . ? C22 C23 1.396(6) . ? C22 C27 1.503(6) . ? C23 C24 1.433(6) . ? C23 C28 1.504(6) . ? C24 C29 1.505(6) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? 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 . ? O4 H4 0.8400 . ? 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 Fe C2 81.19(17) . . ? C5 Fe C3 75.29(16) . . ? C2 Fe C3 95.29(16) . . ? C5 Fe C4 42.35(16) . . ? C2 Fe C4 105.85(17) . . ? C3 Fe C4 40.09(15) . . ? C5 Fe C10 111.98(18) . . ? C2 Fe C10 91.19(19) . . ? C3 Fe C10 171.00(18) . . ? C4 Fe C10 143.06(16) . . ? C5 Fe C14 96.43(16) . . ? C2 Fe C14 125.25(18) . . ? C3 Fe C14 137.34(17) . . ? C4 Fe C14 107.99(16) . . ? C10 Fe C14 38.98(18) . . ? C5 Fe C11 150.81(18) . . ? C2 Fe C11 90.5(2) . . ? C3 Fe C11 133.62(18) . . ? C4 Fe C11 162.34(19) . . ? C10 Fe C11 39.82(18) . . ? C14 Fe C11 65.72(17) . . ? C5 Fe C13 116.09(17) . . ? C2 Fe C13 154.57(18) . . ? C3 Fe C13 106.80(17) . . ? C4 Fe C13 99.22(17) . . ? C10 Fe C13 65.59(19) . . ? C14 Fe C13 39.18(18) . . ? C11 Fe C13 65.16(19) . . ? C5 Fe C12 154.48(18) . . ? C2 Fe C12 123.5(2) . . ? C3 Fe C12 105.56(18) . . ? C4 Fe C12 123.87(19) . . ? C10 Fe C12 65.56(19) . . ? C14 Fe C12 65.22(17) . . ? C11 Fe C12 38.58(19) . . ? C13 Fe C12 38.62(18) . . ? C5 Fe Ru 88.71(10) . . ? C2 Fe Ru 49.67(12) . . ? C3 Fe Ru 49.77(10) . . ? C4 Fe Ru 79.75(10) . . ? C10 Fe Ru 133.40(14) . . ? C14 Fe Ru 172.19(13) . . ? C11 Fe Ru 107.17(13) . . ? C13 Fe Ru 142.19(13) . . ? C12 Fe Ru 111.62(12) . . ? C1 Ru C2 88.03(18) . . ? C1 Ru C3 87.81(18) . . ? C2 Ru C3 90.70(15) . . ? C1 Ru C24 91.89(17) . . ? C2 Ru C24 146.83(16) . . ? C3 Ru C24 122.46(15) . . ? C1 Ru C23 98.00(17) . . ? C2 Ru C23 109.75(15) . . ? C3 Ru C23 158.83(14) . . ? C24 Ru C23 37.48(15) . . ? C1 Ru C20 121.01(18) . . ? C2 Ru C20 149.78(17) . . ? C3 Ru C20 98.05(15) . . ? C24 Ru C20 37.11(16) . . ? C23 Ru C20 61.51(15) . . ? C1 Ru C22 131.17(18) . . ? C2 Ru C22 94.58(15) . . ? C3 Ru C22 140.74(16) . . ? C24 Ru C22 61.30(15) . . ? C23 Ru C22 35.85(14) . . ? C20 Ru C22 60.88(15) . . ? C1 Ru C21 153.12(16) . . ? C2 Ru C21 113.53(16) . . ? C3 Ru C21 106.88(15) . . ? C24 Ru C21 61.25(15) . . ? C23 Ru C21 60.60(14) . . ? C20 Ru C21 36.26(15) . . ? C22 Ru C21 36.43(15) . . ? C1 Ru Fe 102.06(12) . . ? C2 Ru Fe 45.51(11) . . ? C3 Ru Fe 49.00(10) . . ? C24 Ru Fe 162.65(11) . . ? C23 Ru Fe 146.69(11) . . ? C20 Ru Fe 125.54(11) . . ? C22 Ru Fe 114.14(10) . . ? C21 Ru Fe 104.55(10) . . ? O1 C1 Ru 174.1(4) . . ? O2 C2 Fe 137.7(3) . . ? O2 C2 Ru 137.4(3) . . ? Fe C2 Ru 84.82(16) . . ? C4 C3 Fe 71.6(2) . . ? C4 C3 Ru 123.7(3) . . ? Fe C3 Ru 81.23(14) . . ? C4 C3 H3 114(2) . . ? Fe C3 H3 123(2) . . ? Ru C3 H3 122(2) . . ? C3 C4 C5 114.9(3) . . ? C3 C4 C6 123.4(3) . . ? C5 C4 C6 120.6(3) . . ? C3 C4 Fe 68.3(2) . . ? C5 C4 Fe 62.5(2) . . ? C6 C4 Fe 130.6(3) . . ? O3 C5 C4 140.3(4) . . ? O3 C5 Fe 144.0(3) . . ? C4 C5 Fe 75.2(2) . . ? O4 C6 C8 110.3(4) . . ? O4 C6 C7 109.6(4) . . ? C8 C6 C7 110.6(4) . . ? O4 C6 C4 106.6(3) . . ? C8 C6 C4 113.4(3) . . ? C7 C6 C4 106.2(3) . . ? 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 . . ? C14 C10 C11 107.5(4) . . ? C14 C10 Fe 70.7(2) . . ? C11 C10 Fe 70.7(2) . . ? C14 C10 H10 126.2 . . ? C11 C10 H10 126.2 . . ? Fe C10 H10 124.0 . . ? C12 C11 C10 108.1(4) . . ? C12 C11 Fe 72.2(3) . . ? C10 C11 Fe 69.5(2) . . ? C12 C11 H11 126.0 . . ? C10 C11 H11 126.0 . . ? Fe C11 H11 123.9 . . ? C11 C12 C13 108.0(4) . . ? C11 C12 Fe 69.2(3) . . ? C13 C12 Fe 70.0(3) . . ? C11 C12 H12 126.0 . . ? C13 C12 H12 126.0 . . ? Fe C12 H12 126.4 . . ? C12 C13 C14 107.8(4) . . ? C12 C13 Fe 71.4(2) . . ? C14 C13 Fe 69.2(2) . . ? C12 C13 H13 126.1 . . ? C14 C13 H13 126.1 . . ? Fe C13 H13 124.9 . . ? C10 C14 C13 108.6(4) . . ? C10 C14 Fe 70.3(2) . . ? C13 C14 Fe 71.6(2) . . ? C10 C14 H14 125.7 . . ? C13 C14 H14 125.7 . . ? Fe C14 H14 124.0 . . ? C21 C20 C24 107.6(4) . . ? C21 C20 C25 125.4(4) . . ? C24 C20 C25 126.9(4) . . ? C21 C20 Ru 73.2(2) . . ? C24 C20 Ru 69.1(2) . . ? C25 C20 Ru 126.3(3) . . ? C20 C21 C22 107.6(4) . . ? C20 C21 C26 125.3(4) . . ? C22 C21 C26 126.4(4) . . ? C20 C21 Ru 70.6(2) . . ? C22 C21 Ru 70.9(2) . . ? C26 C21 Ru 131.4(3) . . ? C23 C22 C21 108.5(4) . . ? C23 C22 C27 126.8(4) . . ? C21 C22 C27 124.3(4) . . ? C23 C22 Ru 70.6(2) . . ? C21 C22 Ru 72.6(2) . . ? C27 C22 Ru 128.1(3) . . ? C22 C23 C24 108.4(4) . . ? C22 C23 C28 126.0(4) . . ? C24 C23 C28 125.4(4) . . ? C22 C23 Ru 73.6(2) . . ? C24 C23 Ru 69.9(2) . . ? C28 C23 Ru 126.6(3) . . ? C20 C24 C23 107.8(4) . . ? C20 C24 C29 125.3(4) . . ? C23 C24 C29 126.3(4) . . ? C20 C24 Ru 73.8(2) . . ? C23 C24 Ru 72.6(2) . . ? C29 C24 Ru 126.5(3) . . ? C20 C25 H25A 109.5 . . ? C20 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C20 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 H29A 109.5 . . ? C24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C6 O4 H4 109.5 . . ? 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 Fe Ru C1 4.5(2) . . . . ? C2 Fe Ru C1 -75.0(2) . . . . ? C3 Fe Ru C1 76.3(2) . . . . ? C4 Fe Ru C1 46.20(19) . . . . ? C10 Fe Ru C1 -115.0(2) . . . . ? C11 Fe Ru C1 -150.5(2) . . . . ? C13 Fe Ru C1 138.1(3) . . . . ? C12 Fe Ru C1 168.7(2) . . . . ? C5 Fe Ru C2 79.5(2) . . . . ? C3 Fe Ru C2 151.2(2) . . . . ? C4 Fe Ru C2 121.2(2) . . . . ? C10 Fe Ru C2 -40.1(3) . . . . ? C11 Fe Ru C2 -75.6(2) . . . . ? C13 Fe Ru C2 -147.0(3) . . . . ? C12 Fe Ru C2 -116.3(2) . . . . ? C5 Fe Ru C3 -71.72(19) . . . . ? C2 Fe Ru C3 -151.2(2) . . . . ? C4 Fe Ru C3 -30.07(19) . . . . ? C10 Fe Ru C3 168.7(2) . . . . ? C11 Fe Ru C3 133.2(2) . . . . ? C13 Fe Ru C3 61.8(3) . . . . ? C12 Fe Ru C3 92.4(2) . . . . ? C5 Fe Ru C24 -138.3(4) . . . . ? C2 Fe Ru C24 142.2(4) . . . . ? C3 Fe Ru C24 -66.6(4) . . . . ? C4 Fe Ru C24 -96.6(4) . . . . ? C10 Fe Ru C24 102.1(4) . . . . ? C11 Fe Ru C24 66.6(4) . . . . ? C13 Fe Ru C24 -4.8(4) . . . . ? C12 Fe Ru C24 25.9(4) . . . . ? C5 Fe Ru C23 130.3(2) . . . . ? C2 Fe Ru C23 50.8(3) . . . . ? C3 Fe Ru C23 -158.0(2) . . . . ? C4 Fe Ru C23 171.9(2) . . . . ? C10 Fe Ru C23 10.7(3) . . . . ? C11 Fe Ru C23 -24.8(2) . . . . ? C13 Fe Ru C23 -96.2(3) . . . . ? C12 Fe Ru C23 -65.5(3) . . . . ? C5 Fe Ru C20 -138.58(18) . . . . ? C2 Fe Ru C20 141.9(2) . . . . ? C3 Fe Ru C20 -66.9(2) . . . . ? C4 Fe Ru C20 -96.93(18) . . . . ? C10 Fe Ru C20 101.8(2) . . . . ? C11 Fe Ru C20 66.3(2) . . . . ? C13 Fe Ru C20 -5.1(3) . . . . ? C12 Fe Ru C20 25.6(2) . . . . ? C5 Fe Ru C22 151.00(17) . . . . ? C2 Fe Ru C22 71.5(2) . . . . ? C3 Fe Ru C22 -137.28(19) . . . . ? C4 Fe Ru C22 -167.35(16) . . . . ? C10 Fe Ru C22 31.4(2) . . . . ? C11 Fe Ru C22 -4.09(19) . . . . ? C13 Fe Ru C22 -75.5(2) . . . . ? C12 Fe Ru C22 -44.8(2) . . . . ? C5 Fe Ru C21 -171.62(17) . . . . ? C2 Fe Ru C21 108.9(2) . . . . ? C3 Fe Ru C21 -99.90(19) . . . . ? C4 Fe Ru C21 -129.97(16) . . . . ? C10 Fe Ru C21 68.8(2) . . . . ? C11 Fe Ru C21 33.29(19) . . . . ? C13 Fe Ru C21 -38.1(2) . . . . ? C12 Fe Ru C21 -7.5(2) . . . . ? C5 Fe C2 O2 88.1(5) . . . . ? C3 Fe C2 O2 162.3(5) . . . . ? C4 Fe C2 O2 122.9(5) . . . . ? C10 Fe C2 O2 -24.0(5) . . . . ? C14 Fe C2 O2 -3.6(6) . . . . ? C11 Fe C2 O2 -63.8(5) . . . . ? C13 Fe C2 O2 -47.2(7) . . . . ? C12 Fe C2 O2 -85.1(5) . . . . ? Ru Fe C2 O2 -176.1(6) . . . . ? C5 Fe C2 Ru -95.84(16) . . . . ? C3 Fe C2 Ru -21.65(17) . . . . ? C4 Fe C2 Ru -61.07(17) . . . . ? C10 Fe C2 Ru 152.11(17) . . . . ? C14 Fe C2 Ru 172.50(15) . . . . ? C11 Fe C2 Ru 112.28(17) . . . . ? C13 Fe C2 Ru 128.9(4) . . . . ? C12 Fe C2 Ru 91.0(2) . . . . ? C1 Ru C2 O2 -74.8(5) . . . . ? C3 Ru C2 O2 -162.6(5) . . . . ? C24 Ru C2 O2 15.6(7) . . . . ? C23 Ru C2 O2 23.0(6) . . . . ? C20 Ru C2 O2 90.0(6) . . . . ? C22 Ru C2 O2 56.3(5) . . . . ? C21 Ru C2 O2 88.6(5) . . . . ? Fe Ru C2 O2 176.1(6) . . . . ? C1 Ru C2 Fe 109.08(19) . . . . ? C3 Ru C2 Fe 21.29(17) . . . . ? C24 Ru C2 Fe -160.5(2) . . . . ? C23 Ru C2 Fe -153.13(14) . . . . ? C20 Ru C2 Fe -86.1(3) . . . . ? C22 Ru C2 Fe -119.77(15) . . . . ? C21 Ru C2 Fe -87.50(17) . . . . ? C5 Fe C3 C4 -29.0(2) . . . . ? C2 Fe C3 C4 -108.4(2) . . . . ? C14 Fe C3 C4 54.5(3) . . . . ? C11 Fe C3 C4 155.8(3) . . . . ? C13 Fe C3 C4 84.3(3) . . . . ? C12 Fe C3 C4 124.6(2) . . . . ? Ru Fe C3 C4 -130.0(3) . . . . ? C5 Fe C3 Ru 101.05(16) . . . . ? C2 Fe C3 Ru 21.61(17) . . . . ? C4 Fe C3 Ru 130.0(3) . . . . ? C14 Fe C3 Ru -175.51(19) . . . . ? C11 Fe C3 Ru -74.2(3) . . . . ? C13 Fe C3 Ru -145.65(15) . . . . ? C12 Fe C3 Ru -105.39(17) . . . . ? C1 Ru C3 C4 -47.2(3) . . . . ? C2 Ru C3 C4 40.8(3) . . . . ? C24 Ru C3 C4 -138.0(3) . . . . ? C23 Ru C3 C4 -153.9(4) . . . . ? C20 Ru C3 C4 -168.2(3) . . . . ? C22 Ru C3 C4 138.9(3) . . . . ? C21 Ru C3 C4 155.7(3) . . . . ? Fe Ru C3 C4 60.9(3) . . . . ? C1 Ru C3 Fe -108.07(17) . . . . ? C2 Ru C3 Fe -20.07(16) . . . . ? C24 Ru C3 Fe 161.08(14) . . . . ? C23 Ru C3 Fe 145.2(4) . . . . ? C20 Ru C3 Fe 130.91(15) . . . . ? C22 Ru C3 Fe 78.0(2) . . . . ? C21 Ru C3 Fe 94.82(15) . . . . ? Fe C3 C4 C5 42.9(3) . . . . ? Ru C3 C4 C5 -22.6(5) . . . . ? Fe C3 C4 C6 -125.2(4) . . . . ? Ru C3 C4 C6 169.3(3) . . . . ? Ru C3 C4 Fe -65.5(2) . . . . ? C5 Fe C4 C3 135.9(3) . . . . ? C2 Fe C4 C3 79.1(2) . . . . ? C10 Fe C4 C3 -166.4(3) . . . . ? C14 Fe C4 C3 -144.6(2) . . . . ? C11 Fe C4 C3 -78.5(6) . . . . ? C13 Fe C4 C3 -105.2(2) . . . . ? C12 Fe C4 C3 -72.8(3) . . . . ? Ru Fe C4 C3 36.4(2) . . . . ? C2 Fe C4 C5 -56.8(2) . . . . ? C3 Fe C4 C5 -135.9(3) . . . . ? C10 Fe C4 C5 57.7(4) . . . . ? C14 Fe C4 C5 79.5(2) . . . . ? C11 Fe C4 C5 145.6(5) . . . . ? C13 Fe C4 C5 118.9(2) . . . . ? C12 Fe C4 C5 151.3(2) . . . . ? Ru Fe C4 C5 -99.46(19) . . . . ? C5 Fe C4 C6 -108.1(4) . . . . ? C2 Fe C4 C6 -164.8(3) . . . . ? C3 Fe C4 C6 116.0(4) . . . . ? C10 Fe C4 C6 -50.4(5) . . . . ? C14 Fe C4 C6 -28.5(4) . . . . ? C11 Fe C4 C6 37.6(7) . . . . ? C13 Fe C4 C6 10.8(4) . . . . ? C12 Fe C4 C6 43.2(4) . . . . ? Ru Fe C4 C6 152.5(4) . . . . ? C3 C4 C5 O3 142.0(5) . . . . ? C6 C4 C5 O3 -49.5(7) . . . . ? Fe C4 C5 O3 -172.5(6) . . . . ? C3 C4 C5 Fe -45.5(3) . . . . ? C6 C4 C5 Fe 123.0(3) . . . . ? C2 Fe C5 O3 -62.7(5) . . . . ? C3 Fe C5 O3 -160.6(5) . . . . ? C4 Fe C5 O3 171.8(6) . . . . ? C10 Fe C5 O3 25.0(5) . . . . ? C14 Fe C5 O3 62.1(5) . . . . ? C11 Fe C5 O3 12.4(7) . . . . ? C13 Fe C5 O3 97.7(5) . . . . ? C12 Fe C5 O3 104.1(6) . . . . ? Ru Fe C5 O3 -112.0(5) . . . . ? C2 Fe C5 C4 125.5(2) . . . . ? C3 Fe C5 C4 27.6(2) . . . . ? C10 Fe C5 C4 -146.8(2) . . . . ? C14 Fe C5 C4 -109.7(2) . . . . ? C11 Fe C5 C4 -159.4(3) . . . . ? C13 Fe C5 C4 -74.2(2) . . . . ? C12 Fe C5 C4 -67.8(5) . . . . ? Ru Fe C5 C4 76.15(18) . . . . ? C3 C4 C6 O4 30.4(5) . . . . ? C5 C4 C6 O4 -137.0(4) . . . . ? Fe C4 C6 O4 -58.5(4) . . . . ? C3 C4 C6 C8 152.0(4) . . . . ? C5 C4 C6 C8 -15.4(6) . . . . ? Fe C4 C6 C8 63.1(5) . . . . ? C3 C4 C6 C7 -86.4(5) . . . . ? C5 C4 C6 C7 106.2(4) . . . . ? Fe C4 C6 C7 -175.3(3) . . . . ? C5 Fe C10 C14 72.1(3) . . . . ? C2 Fe C10 C14 153.1(3) . . . . ? C4 Fe C10 C14 34.3(4) . . . . ? C11 Fe C10 C14 -117.5(4) . . . . ? C13 Fe C10 C14 -37.6(3) . . . . ? C12 Fe C10 C14 -80.2(3) . . . . ? Ru Fe C10 C14 -177.5(2) . . . . ? C5 Fe C10 C11 -170.4(3) . . . . ? C2 Fe C10 C11 -89.4(3) . . . . ? C4 Fe C10 C11 151.7(3) . . . . ? C14 Fe C10 C11 117.5(4) . . . . ? C13 Fe C10 C11 79.9(3) . . . . ? C12 Fe C10 C11 37.3(3) . . . . ? Ru Fe C10 C11 -60.0(4) . . . . ? C14 C10 C11 C12 -0.9(5) . . . . ? Fe C10 C11 C12 -62.3(3) . . . . ? C14 C10 C11 Fe 61.4(3) . . . . ? C5 Fe C11 C12 136.3(3) . . . . ? C2 Fe C11 C12 -150.9(3) . . . . ? C3 Fe C11 C12 -53.1(3) . . . . ? C4 Fe C11 C12 7.5(7) . . . . ? C10 Fe C11 C12 117.9(4) . . . . ? C14 Fe C11 C12 80.1(3) . . . . ? C13 Fe C11 C12 36.8(3) . . . . ? Ru Fe C11 C12 -103.4(2) . . . . ? C5 Fe C11 C10 18.5(5) . . . . ? C2 Fe C11 C10 91.2(3) . . . . ? C3 Fe C11 C10 -171.0(3) . . . . ? C4 Fe C11 C10 -110.3(6) . . . . ? C14 Fe C11 C10 -37.8(3) . . . . ? C13 Fe C11 C10 -81.0(3) . . . . ? C12 Fe C11 C10 -117.9(4) . . . . ? Ru Fe C11 C10 138.8(3) . . . . ? C10 C11 C12 C13 1.1(5) . . . . ? Fe C11 C12 C13 -59.5(3) . . . . ? C10 C11 C12 Fe 60.6(3) . . . . ? C5 Fe C12 C11 -128.6(4) . . . . ? C2 Fe C12 C11 35.6(3) . . . . ? C3 Fe C12 C11 143.1(3) . . . . ? C4 Fe C12 C11 -177.3(2) . . . . ? C10 Fe C12 C11 -38.5(3) . . . . ? C14 Fe C12 C11 -81.5(3) . . . . ? C13 Fe C12 C11 -119.3(4) . . . . ? Ru Fe C12 C11 90.7(3) . . . . ? C5 Fe C12 C13 -9.2(6) . . . . ? C2 Fe C12 C13 155.0(3) . . . . ? C3 Fe C12 C13 -97.6(3) . . . . ? C4 Fe C12 C13 -57.9(3) . . . . ? C10 Fe C12 C13 80.9(3) . . . . ? C14 Fe C12 C13 37.8(3) . . . . ? C11 Fe C12 C13 119.3(4) . . . . ? Ru Fe C12 C13 -150.0(2) . . . . ? C11 C12 C13 C14 -1.0(5) . . . . ? Fe C12 C13 C14 -59.9(3) . . . . ? C11 C12 C13 Fe 59.0(3) . . . . ? C5 Fe C13 C12 175.6(3) . . . . ? C2 Fe C13 C12 -55.2(5) . . . . ? C3 Fe C13 C12 94.1(3) . . . . ? C4 Fe C13 C12 134.5(3) . . . . ? C10 Fe C13 C12 -80.8(3) . . . . ? C14 Fe C13 C12 -118.2(4) . . . . ? C11 Fe C13 C12 -36.8(3) . . . . ? Ru Fe C13 C12 49.4(4) . . . . ? C5 Fe C13 C14 -66.2(3) . . . . ? C2 Fe C13 C14 63.1(5) . . . . ? C3 Fe C13 C14 -147.7(3) . . . . ? C4 Fe C13 C14 -107.2(3) . . . . ? C10 Fe C13 C14 37.4(3) . . . . ? C11 Fe C13 C14 81.4(3) . . . . ? C12 Fe C13 C14 118.2(4) . . . . ? Ru Fe C13 C14 167.6(2) . . . . ? C11 C10 C14 C13 0.3(5) . . . . ? Fe C10 C14 C13 61.7(3) . . . . ? C11 C10 C14 Fe -61.4(3) . . . . ? C12 C13 C14 C10 0.4(5) . . . . ? Fe C13 C14 C10 -60.9(3) . . . . ? C12 C13 C14 Fe 61.3(3) . . . . ? C5 Fe C14 C10 -117.4(3) . . . . ? C2 Fe C14 C10 -33.6(4) . . . . ? C3 Fe C14 C10 167.4(3) . . . . ? C4 Fe C14 C10 -159.2(3) . . . . ? C11 Fe C14 C10 38.6(3) . . . . ? C13 Fe C14 C10 118.4(4) . . . . ? C12 Fe C14 C10 81.2(3) . . . . ? C5 Fe C14 C13 124.2(3) . . . . ? C2 Fe C14 C13 -152.0(3) . . . . ? C3 Fe C14 C13 49.0(4) . . . . ? C4 Fe C14 C13 82.4(3) . . . . ? C10 Fe C14 C13 -118.4(4) . . . . ? C11 Fe C14 C13 -79.9(3) . . . . ? C12 Fe C14 C13 -37.3(3) . . . . ? C1 Ru C20 C21 160.1(3) . . . . ? C2 Ru C20 C21 -2.1(4) . . . . ? C3 Ru C20 C21 -107.6(2) . . . . ? C24 Ru C20 C21 117.0(4) . . . . ? C23 Ru C20 C21 78.2(3) . . . . ? C22 Ru C20 C21 37.1(2) . . . . ? Fe Ru C20 C21 -63.1(3) . . . . ? C1 Ru C20 C24 43.0(3) . . . . ? C2 Ru C20 C24 -119.2(3) . . . . ? C3 Ru C20 C24 135.3(3) . . . . ? C23 Ru C20 C24 -38.8(2) . . . . ? C22 Ru C20 C24 -79.9(3) . . . . ? C21 Ru C20 C24 -117.0(4) . . . . ? Fe Ru C20 C24 179.8(2) . . . . ? C1 Ru C20 C25 -78.0(5) . . . . ? C2 Ru C20 C25 119.8(4) . . . . ? C3 Ru C20 C25 14.3(4) . . . . ? C24 Ru C20 C25 -121.1(5) . . . . ? C23 Ru C20 C25 -159.9(5) . . . . ? C22 Ru C20 C25 159.0(5) . . . . ? C21 Ru C20 C25 121.9(5) . . . . ? Fe Ru C20 C25 58.8(5) . . . . ? C24 C20 C21 C22 -0.8(4) . . . . ? C25 C20 C21 C22 175.5(4) . . . . ? Ru C20 C21 C22 -61.6(3) . . . . ? C24 C20 C21 C26 -171.7(4) . . . . ? C25 C20 C21 C26 4.6(6) . . . . ? Ru C20 C21 C26 127.5(4) . . . . ? C24 C20 C21 Ru 60.8(3) . . . . ? C25 C20 C21 Ru -122.9(4) . . . . ? C1 Ru C21 C20 -40.3(5) . . . . ? C2 Ru C21 C20 178.8(2) . . . . ? C3 Ru C21 C20 80.4(2) . . . . ? C24 Ru C21 C20 -37.8(2) . . . . ? C23 Ru C21 C20 -80.9(3) . . . . ? C22 Ru C21 C20 -117.5(3) . . . . ? Fe Ru C21 C20 131.4(2) . . . . ? C1 Ru C21 C22 77.2(5) . . . . ? C2 Ru C21 C22 -63.7(3) . . . . ? C3 Ru C21 C22 -162.1(2) . . . . ? C24 Ru C21 C22 79.7(2) . . . . ? C23 Ru C21 C22 36.6(2) . . . . ? C20 Ru C21 C22 117.5(3) . . . . ? Fe Ru C21 C22 -111.1(2) . . . . ? C1 Ru C21 C26 -160.6(5) . . . . ? C2 Ru C21 C26 58.5(5) . . . . ? C3 Ru C21 C26 -39.9(5) . . . . ? C24 Ru C21 C26 -158.1(5) . . . . ? C23 Ru C21 C26 158.7(5) . . . . ? C20 Ru C21 C26 -120.3(5) . . . . ? C22 Ru C21 C26 122.2(5) . . . . ? Fe Ru C21 C26 11.1(4) . . . . ? C20 C21 C22 C23 -0.4(4) . . . . ? C26 C21 C22 C23 170.3(4) . . . . ? Ru C21 C22 C23 -61.8(3) . . . . ? C20 C21 C22 C27 -174.0(3) . . . . ? C26 C21 C22 C27 -3.2(6) . . . . ? Ru C21 C22 C27 124.7(4) . . . . ? C20 C21 C22 Ru 61.4(3) . . . . ? C26 C21 C22 Ru -127.9(4) . . . . ? C1 Ru C22 C23 -26.5(3) . . . . ? C2 Ru C22 C23 -117.9(3) . . . . ? C3 Ru C22 C23 145.4(2) . . . . ? C24 Ru C22 C23 38.1(2) . . . . ? C20 Ru C22 C23 80.7(3) . . . . ? C21 Ru C22 C23 117.6(3) . . . . ? Fe Ru C22 C23 -160.6(2) . . . . ? C1 Ru C22 C21 -144.1(3) . . . . ? C2 Ru C22 C21 124.5(2) . . . . ? C3 Ru C22 C21 27.7(3) . . . . ? C24 Ru C22 C21 -79.5(3) . . . . ? C23 Ru C22 C21 -117.6(3) . . . . ? C20 Ru C22 C21 -36.9(2) . . . . ? Fe Ru C22 C21 81.7(2) . . . . ? C1 Ru C22 C27 95.5(4) . . . . ? C2 Ru C22 C27 4.1(4) . . . . ? C3 Ru C22 C27 -92.6(4) . . . . ? C24 Ru C22 C27 160.1(4) . . . . ? C23 Ru C22 C27 122.0(5) . . . . ? C20 Ru C22 C27 -157.3(4) . . . . ? C21 Ru C22 C27 -120.3(5) . . . . ? Fe Ru C22 C27 -38.6(4) . . . . ? C21 C22 C23 C24 1.5(4) . . . . ? C27 C22 C23 C24 174.8(4) . . . . ? Ru C22 C23 C24 -61.6(3) . . . . ? C21 C22 C23 C28 -173.2(4) . . . . ? C27 C22 C23 C28 0.1(6) . . . . ? Ru C22 C23 C28 123.7(4) . . . . ? C21 C22 C23 Ru 63.1(3) . . . . ? C27 C22 C23 Ru -123.6(4) . . . . ? C1 Ru C23 C22 160.2(3) . . . . ? C2 Ru C23 C22 69.4(3) . . . . ? C3 Ru C23 C22 -95.0(5) . . . . ? C24 Ru C23 C22 -117.2(3) . . . . ? C20 Ru C23 C22 -78.8(3) . . . . ? C21 Ru C23 C22 -37.2(2) . . . . ? Fe Ru C23 C22 33.4(3) . . . . ? C1 Ru C23 C24 -82.6(3) . . . . ? C2 Ru C23 C24 -173.4(2) . . . . ? C3 Ru C23 C24 22.2(5) . . . . ? C20 Ru C23 C24 38.4(2) . . . . ? C22 Ru C23 C24 117.2(3) . . . . ? C21 Ru C23 C24 80.1(3) . . . . ? Fe Ru C23 C24 150.7(2) . . . . ? C1 Ru C23 C28 37.2(4) . . . . ? C2 Ru C23 C28 -53.5(4) . . . . ? C3 Ru C23 C28 142.1(4) . . . . ? C24 Ru C23 C28 119.8(5) . . . . ? C20 Ru C23 C28 158.3(4) . . . . ? C22 Ru C23 C28 -122.9(5) . . . . ? C21 Ru C23 C28 -160.1(4) . . . . ? Fe Ru C23 C28 -89.5(4) . . . . ? C21 C20 C24 C23 1.7(4) . . . . ? C25 C20 C24 C23 -174.5(4) . . . . ? Ru C20 C24 C23 65.2(3) . . . . ? C21 C20 C24 C29 173.0(4) . . . . ? C25 C20 C24 C29 -3.2(7) . . . . ? Ru C20 C24 C29 -123.5(4) . . . . ? C21 C20 C24 Ru -63.5(3) . . . . ? C25 C20 C24 Ru 120.3(4) . . . . ? C22 C23 C24 C20 -2.0(4) . . . . ? C28 C23 C24 C20 172.8(4) . . . . ? Ru C23 C24 C20 -66.0(3) . . . . ? C22 C23 C24 C29 -173.2(4) . . . . ? C28 C23 C24 C29 1.6(6) . . . . ? Ru C23 C24 C29 122.9(4) . . . . ? C22 C23 C24 Ru 64.0(3) . . . . ? C28 C23 C24 Ru -121.3(4) . . . . ? C1 Ru C24 C20 -144.2(3) . . . . ? C2 Ru C24 C20 126.5(3) . . . . ? C3 Ru C24 C20 -55.6(3) . . . . ? C23 Ru C24 C20 115.1(4) . . . . ? C22 Ru C24 C20 78.7(3) . . . . ? C21 Ru C24 C20 36.9(2) . . . . ? Fe Ru C24 C20 -0.4(5) . . . . ? C1 Ru C24 C23 100.7(3) . . . . ? C2 Ru C24 C23 11.4(4) . . . . ? C3 Ru C24 C23 -170.7(2) . . . . ? C20 Ru C24 C23 -115.1(4) . . . . ? C22 Ru C24 C23 -36.4(2) . . . . ? C21 Ru C24 C23 -78.2(3) . . . . ? Fe Ru C24 C23 -115.5(4) . . . . ? C1 Ru C24 C29 -21.9(4) . . . . ? C2 Ru C24 C29 -111.2(4) . . . . ? C3 Ru C24 C29 66.7(4) . . . . ? C23 Ru C24 C29 -122.6(5) . . . . ? C20 Ru C24 C29 122.3(5) . . . . ? C22 Ru C24 C29 -159.0(5) . . . . ? C21 Ru C24 C29 159.2(5) . . . . ? Fe Ru C24 C29 121.8(4) . . . . ? _diffrn_measured_fraction_theta_max 0.837 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.837 _refine_diff_density_max 0.397 _refine_diff_density_min -0.321 _refine_diff_density_rms 0.080 #===END data_12 _database_code_depnum_ccdc_archive 'CCDC 250407' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C26 H36 Fe O3 Ru' _chemical_formula_sum 'C26 H36 Fe O3 Ru' _chemical_formula_weight 553.47 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 23.830(3) _cell_length_b 10.3363(17) _cell_length_c 21.803(2) _cell_angle_alpha 90.00 _cell_angle_beta 116.766(7) _cell_angle_gamma 90.00 _cell_volume 4794.9(11) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 192 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.533 _exptl_crystal_density_method none _exptl_crystal_F_000 2288 _exptl_absorpt_coefficient_mu 1.259 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.669 _exptl_absorpt_correction_T_max 0.886 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'Frames each covering 0.3 \% in \w' _diffrn_detector_area_resol_mean 8.192 _diffrn_standards_decay_% 0 _diffrn_reflns_number 29705 _diffrn_reflns_av_R_equivalents 0.0514 _diffrn_reflns_av_sigmaI/netI 0.0703 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 27.49 _reflns_number_total 10948 _reflns_number_gt 7769 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker-AXS, 1996)' _computing_cell_refinement 'SAINT (Bruker-AXS, 1996)' _computing_data_reduction 'SAINT and SHELXTL (Bruker-AXS, 1996)' _computing_structure_solution 'SHELXTL (Bruker-AXS, 1996)' _computing_structure_refinement 'SHELXTL (Bruker-AXS, 1996)' _computing_molecular_graphics 'SHELXTL (Bruker-AXS, 1996)' _computing_publication_material 'SHELXTL (Bruker-AXS, 1996)' _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^)+(0.0292P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00026(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 10948 _refine_ls_number_parameters 589 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0729 _refine_ls_R_factor_gt 0.0399 _refine_ls_wR_factor_ref 0.0796 _refine_ls_wR_factor_gt 0.0699 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.997 _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 Ru1 Ru 0.137035(12) 0.28207(3) 0.423771(14) 0.01699(7) Uani 1 1 d . . . Fe1 Fe 0.07456(2) 0.06274(5) 0.37030(2) 0.01959(12) Uani 1 1 d . . . C1 C 0.00221(18) 0.0876(3) 0.3008(2) 0.0300(9) Uani 1 1 d . . . C2 C 0.04576(15) 0.2154(3) 0.40511(17) 0.0203(7) Uani 1 1 d . . . C3 C 0.03966(16) 0.3273(3) 0.36407(19) 0.0233(8) Uani 1 1 d D . . H3 H 0.0194(14) 0.404(2) 0.3668(17) 0.028 Uiso 1 1 d D . . C4 C 0.06854(16) 0.3191(3) 0.31988(18) 0.0227(8) Uani 1 1 d D . . H4 H 0.0692(15) 0.395(2) 0.2963(15) 0.027 Uiso 1 1 d D . . C5 C 0.09997(16) 0.2009(3) 0.32302(17) 0.0221(8) Uani 1 1 d . . . C6 C 0.00874(16) 0.2096(4) 0.44724(19) 0.0252(8) Uani 1 1 d . . . C7 C 0.0040(2) 0.3424(4) 0.4764(2) 0.0445(12) Uani 1 1 d . . . H7A H -0.0237 0.3989 0.4388 0.067 Uiso 1 1 calc R . . H7B H 0.0459 0.3813 0.4997 0.067 Uiso 1 1 calc R . . H7C H -0.0133 0.3315 0.5092 0.067 Uiso 1 1 calc R . . C8 C -0.05751(16) 0.1585(4) 0.4029(2) 0.0383(10) Uani 1 1 d . . . H8A H -0.0782 0.2125 0.3617 0.057 Uiso 1 1 calc R . . H8B H -0.0818 0.1613 0.4291 0.057 Uiso 1 1 calc R . . H8C H -0.0551 0.0691 0.3893 0.057 Uiso 1 1 calc R . . C9 C 0.13003(17) 0.1779(4) 0.27534(18) 0.0261(8) Uani 1 1 d . . . C10 C 0.1459(2) 0.3038(4) 0.2490(2) 0.0392(10) Uani 1 1 d . . . H10A H 0.1705 0.3605 0.2880 0.059 Uiso 1 1 calc R . . H10B H 0.1070 0.3477 0.2179 0.059 Uiso 1 1 calc R . . H10C H 0.1705 0.2836 0.2243 0.059 Uiso 1 1 calc R . . C11 C 0.08793(18) 0.0942(4) 0.21378(18) 0.0368(10) Uani 1 1 d . . . H11A H 0.0483 0.1397 0.1864 0.055 Uiso 1 1 calc R . . H11B H 0.0792 0.0120 0.2302 0.055 Uiso 1 1 calc R . . H11C H 0.1093 0.0773 0.1853 0.055 Uiso 1 1 calc R . . C20 C 0.11937(17) -0.0483(3) 0.46104(19) 0.0272(8) Uani 1 1 d . . . H20 H 0.1309 -0.0157 0.5059 0.033 Uiso 1 1 calc R . . C21 C 0.15762(17) -0.0463(3) 0.42661(19) 0.0276(9) Uani 1 1 d . . . H21 H 0.1990 -0.0122 0.4445 0.033 Uiso 1 1 calc R . . C22 C 0.12413(17) -0.1031(3) 0.36175(19) 0.0278(9) Uani 1 1 d . . . H22 H 0.1387 -0.1150 0.3281 0.033 Uiso 1 1 calc R . . C23 C 0.06445(18) -0.1394(3) 0.35577(19) 0.0300(9) Uani 1 1 d . . . H23 H 0.0317 -0.1792 0.3168 0.036 Uiso 1 1 calc R . . C24 C 0.06189(17) -0.1062(3) 0.41796(19) 0.0282(9) Uani 1 1 d . . . H24 H 0.0276 -0.1207 0.4282 0.034 Uiso 1 1 calc R . . C30 C 0.19078(16) 0.3341(4) 0.53449(18) 0.0261(8) Uani 1 1 d . . . C31 C 0.23160(15) 0.2580(4) 0.51657(18) 0.0256(8) Uani 1 1 d . . . C32 C 0.23954(15) 0.3246(3) 0.46340(17) 0.0223(8) Uani 1 1 d . . . C33 C 0.20405(15) 0.4414(3) 0.44902(18) 0.0244(8) Uani 1 1 d . . . C34 C 0.17455(16) 0.4484(4) 0.49306(18) 0.0257(8) Uani 1 1 d . . . C35 C 0.17715(19) 0.3060(5) 0.59475(19) 0.0446(12) Uani 1 1 d . . . H35A H 0.2142 0.3271 0.6377 0.067 Uiso 1 1 calc R . . H35B H 0.1670 0.2141 0.5947 0.067 Uiso 1 1 calc R . . H35C H 0.1414 0.3585 0.5908 0.067 Uiso 1 1 calc R . . C36 C 0.26719(17) 0.1401(4) 0.5550(2) 0.0368(10) Uani 1 1 d . . . H36A H 0.2385 0.0810 0.5621 0.055 Uiso 1 1 calc R . . H36B H 0.3009 0.1663 0.5996 0.055 Uiso 1 1 calc R . . H36C H 0.2854 0.0963 0.5283 0.055 Uiso 1 1 calc R . . C37 C 0.28632(16) 0.2900(4) 0.4369(2) 0.0365(10) Uani 1 1 d . . . H37A H 0.3257 0.3367 0.4634 0.055 Uiso 1 1 calc R . . H37B H 0.2692 0.3141 0.3884 0.055 Uiso 1 1 calc R . . H37C H 0.2943 0.1966 0.4418 0.055 Uiso 1 1 calc R . . C38 C 0.20359(18) 0.5501(4) 0.4020(2) 0.0379(10) Uani 1 1 d . . . H38A H 0.2303 0.6210 0.4297 0.057 Uiso 1 1 calc R . . H38B H 0.1605 0.5817 0.3754 0.057 Uiso 1 1 calc R . . H38C H 0.2196 0.5180 0.3707 0.057 Uiso 1 1 calc R . . C39 C 0.13851(18) 0.5640(4) 0.4992(2) 0.0430(11) Uani 1 1 d . . . H39A H 0.1083 0.5927 0.4533 0.064 Uiso 1 1 calc R . . H39B H 0.1679 0.6345 0.5228 0.064 Uiso 1 1 calc R . . H39C H 0.1160 0.5398 0.5256 0.064 Uiso 1 1 calc R . . O1 O -0.04651(12) 0.1065(3) 0.25405(14) 0.0419(7) Uani 1 1 d . . . O40 O 0.03776(11) 0.1247(3) 0.50516(12) 0.0297(6) Uani 1 1 d . . . H40 H 0.0748 0.1088 0.5124 0.045 Uiso 1 1 calc R . . O41 O 0.18810(11) 0.1073(3) 0.31218(13) 0.0314(6) Uani 1 1 d . . . H41 H 0.2021 0.1208 0.3545 0.047 Uiso 1 1 calc R . . Ru2 Ru 0.365177(12) 0.75041(3) 0.298400(14) 0.01762(7) Uani 1 1 d . . . Fe2 Fe 0.41644(2) 0.97117(5) 0.28455(3) 0.02606(13) Uani 1 1 d . . . C51 C 0.47833(19) 0.9506(4) 0.2641(2) 0.0354(10) Uani 1 1 d . . . C52 C 0.37899(16) 0.8284(3) 0.21554(18) 0.0241(8) Uiso 1 1 d . . . C53 C 0.41508(16) 0.7131(3) 0.23793(18) 0.0218(8) Uani 1 1 d D . . H53 H 0.4090(15) 0.641(3) 0.2085(15) 0.026 Uiso 1 1 d D . . C54 C 0.45792(16) 0.7090(3) 0.30895(18) 0.0207(7) Uani 1 1 d D . . H54 H 0.4817(13) 0.633(2) 0.3288(15) 0.025 Uiso 1 1 d D . . C55 C 0.45882(15) 0.8221(3) 0.34721(17) 0.0206(8) Uani 1 1 d . . . C56 C 0.33268(19) 0.8472(4) 0.14052(19) 0.0377(10) Uani 1 1 d . . . C57 C 0.3558(2) 0.9473(5) 0.1052(2) 0.0530(13) Uani 1 1 d . . . H57A H 0.3961 0.9190 0.1079 0.080 Uiso 1 1 calc R . . H57B H 0.3613 1.0312 0.1282 0.080 Uiso 1 1 calc R . . H57C H 0.3249 0.9558 0.0569 0.080 Uiso 1 1 calc R . . C58 C 0.3176(2) 0.7214(5) 0.0987(2) 0.0528(13) Uani 1 1 d . . . H58A H 0.3072 0.6533 0.1232 0.079 Uiso 1 1 calc R . . H58B H 0.3543 0.6948 0.0926 0.079 Uiso 1 1 calc R . . H58C H 0.2818 0.7356 0.0536 0.079 Uiso 1 1 calc R . . C59 C 0.50595(17) 0.8307(4) 0.42322(18) 0.0289(9) Uani 1 1 d . . . C60 C 0.56059(17) 0.9197(4) 0.4328(2) 0.0445(12) Uani 1 1 d . . . H60A H 0.5824 0.8844 0.4076 0.067 Uiso 1 1 calc R . . H60B H 0.5900 0.9257 0.4817 0.067 Uiso 1 1 calc R . . H60C H 0.5444 1.0061 0.4151 0.067 Uiso 1 1 calc R . . C61 C 0.53262(18) 0.6990(4) 0.4548(2) 0.0401(11) Uani 1 1 d . . . H61A H 0.5610 0.6678 0.4366 0.060 Uiso 1 1 calc R . . H61B H 0.4981 0.6373 0.4432 0.060 Uiso 1 1 calc R . . H61C H 0.5559 0.7076 0.5048 0.060 Uiso 1 1 calc R . . C70 C 0.4069(3) 1.1667(4) 0.2555(4) 0.0696(18) Uani 1 1 d . . . H70 H 0.4212 1.2019 0.2249 0.083 Uiso 1 1 calc R . . C71 C 0.4419(2) 1.1569(5) 0.3265(4) 0.080(2) Uani 1 1 d . . . H71 H 0.4843 1.1834 0.3527 0.096 Uiso 1 1 calc R . . C72 C 0.4033(3) 1.1007(5) 0.3523(2) 0.0590(15) Uani 1 1 d . . . H72 H 0.4147 1.0830 0.3992 0.071 Uiso 1 1 calc R . . C73 C 0.3443(2) 1.0749(4) 0.2958(2) 0.0366(10) Uani 1 1 d . . . H73 H 0.3089 1.0361 0.2975 0.044 Uiso 1 1 calc R . . C74 C 0.3482(2) 1.1173(4) 0.2373(2) 0.0416(11) Uani 1 1 d . . . H74 H 0.3153 1.1126 0.1918 0.050 Uiso 1 1 calc R . . C80 C 0.26569(16) 0.7478(4) 0.28234(19) 0.0301(9) Uani 1 1 d . . . C81 C 0.27980(18) 0.6274(4) 0.2621(2) 0.0341(10) Uani 1 1 d . . . C82 C 0.32992(19) 0.5692(4) 0.3207(2) 0.0357(10) Uani 1 1 d . . . C83 C 0.34528(17) 0.6527(4) 0.37813(19) 0.0288(9) Uani 1 1 d . . . C84 C 0.30691(16) 0.7647(3) 0.35462(18) 0.0246(8) Uani 1 1 d . . . C85 C 0.20890(17) 0.8297(5) 0.2408(2) 0.0444(12) Uani 1 1 d . . . H85A H 0.2183 0.9203 0.2549 0.067 Uiso 1 1 calc R . . H85B H 0.1735 0.8004 0.2487 0.067 Uiso 1 1 calc R . . H85C H 0.1979 0.8215 0.1919 0.067 Uiso 1 1 calc R . . C86 C 0.2426(2) 0.5631(5) 0.1933(2) 0.0574(14) Uani 1 1 d . . . H86A H 0.2289 0.6285 0.1568 0.086 Uiso 1 1 calc R . . H86B H 0.2057 0.5202 0.1927 0.086 Uiso 1 1 calc R . . H86C H 0.2690 0.4988 0.1856 0.086 Uiso 1 1 calc R . . C87 C 0.3578(2) 0.4379(4) 0.3216(3) 0.0568(14) Uani 1 1 d . . . H87A H 0.3297 0.3707 0.3235 0.085 Uiso 1 1 calc R . . H87B H 0.3988 0.4310 0.3621 0.085 Uiso 1 1 calc R . . H87C H 0.3631 0.4269 0.2799 0.085 Uiso 1 1 calc R . . C88 C 0.3868(2) 0.6213(5) 0.4517(2) 0.0458(11) Uani 1 1 d . . . H88A H 0.3611 0.5903 0.4733 0.069 Uiso 1 1 calc R . . H88B H 0.4098 0.6991 0.4756 0.069 Uiso 1 1 calc R . . H88C H 0.4167 0.5538 0.4545 0.069 Uiso 1 1 calc R . . C89 C 0.30263(17) 0.8685(4) 0.40057(19) 0.0306(9) Uani 1 1 d . . . H89A H 0.2751 0.8393 0.4203 0.046 Uiso 1 1 calc R . . H89B H 0.2853 0.9474 0.3738 0.046 Uiso 1 1 calc R . . H89C H 0.3446 0.8864 0.4376 0.046 Uiso 1 1 calc R . . O51 O 0.51936(14) 0.9353(3) 0.25070(17) 0.0526(9) Uani 1 1 d . . . O90 O 0.27416(13) 0.8956(3) 0.13647(13) 0.0493(8) Uani 1 1 d . . . H90 H 0.2720 0.8774 0.1729 0.074 Uiso 1 1 calc R . . O91 O 0.47573(11) 0.8839(3) 0.46204(13) 0.0349(7) Uani 1 1 d . . . H91 H 0.4369 0.8903 0.4365 0.052 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 Ru1 0.01807(14) 0.01569(14) 0.01754(14) 0.00096(11) 0.00829(11) 0.00075(11) Fe1 0.0239(3) 0.0131(3) 0.0222(3) 0.0009(2) 0.0108(2) 0.0016(2) C1 0.040(2) 0.0139(19) 0.035(2) -0.0051(16) 0.0151(19) -0.0055(17) C2 0.0182(17) 0.0174(18) 0.0256(19) -0.0026(15) 0.0100(15) -0.0018(14) C3 0.0196(18) 0.0169(19) 0.031(2) 0.0007(15) 0.0087(16) 0.0032(15) C4 0.0238(19) 0.0139(18) 0.023(2) 0.0055(14) 0.0041(16) 0.0001(15) C5 0.0258(18) 0.0187(19) 0.0210(18) -0.0021(14) 0.0098(15) -0.0023(15) C6 0.0232(18) 0.022(2) 0.035(2) 0.0000(16) 0.0175(17) 0.0023(16) C7 0.060(3) 0.029(2) 0.070(3) -0.007(2) 0.052(3) 0.004(2) C8 0.025(2) 0.044(3) 0.047(3) 0.012(2) 0.018(2) 0.0021(19) C9 0.033(2) 0.025(2) 0.024(2) 0.0007(16) 0.0170(17) 0.0021(17) C10 0.061(3) 0.032(2) 0.037(2) 0.0028(19) 0.033(2) -0.003(2) C11 0.053(3) 0.035(2) 0.024(2) -0.0023(18) 0.019(2) 0.001(2) C20 0.039(2) 0.018(2) 0.025(2) 0.0047(15) 0.0148(18) 0.0084(17) C21 0.029(2) 0.0167(19) 0.036(2) 0.0074(16) 0.0141(18) 0.0055(16) C22 0.040(2) 0.018(2) 0.035(2) 0.0043(16) 0.0245(19) 0.0099(17) C23 0.041(2) 0.0120(18) 0.032(2) -0.0011(15) 0.0125(19) 0.0034(17) C24 0.034(2) 0.019(2) 0.037(2) 0.0086(16) 0.0210(19) 0.0032(17) C30 0.0248(19) 0.032(2) 0.0201(19) -0.0051(16) 0.0092(16) -0.0074(17) C31 0.0193(17) 0.028(2) 0.0251(19) 0.0000(16) 0.0057(15) -0.0036(16) C32 0.0165(17) 0.026(2) 0.0214(19) -0.0005(15) 0.0058(15) -0.0028(15) C33 0.0206(18) 0.020(2) 0.029(2) 0.0021(15) 0.0089(16) -0.0064(15) C34 0.0217(18) 0.022(2) 0.027(2) -0.0108(16) 0.0054(16) -0.0038(16) C35 0.040(2) 0.070(3) 0.025(2) -0.008(2) 0.016(2) -0.014(2) C36 0.028(2) 0.035(2) 0.034(2) 0.0134(19) 0.0022(18) 0.0036(19) C37 0.0227(19) 0.047(3) 0.042(2) 0.002(2) 0.0160(18) 0.0011(19) C38 0.035(2) 0.031(2) 0.036(2) 0.0070(18) 0.0057(19) -0.0087(19) C39 0.037(2) 0.030(2) 0.058(3) -0.015(2) 0.018(2) -0.001(2) O1 0.0368(16) 0.0245(16) 0.0387(17) -0.0031(13) -0.0055(14) -0.0027(13) O40 0.0252(14) 0.0349(16) 0.0343(15) 0.0056(12) 0.0181(12) 0.0051(12) O41 0.0347(15) 0.0338(16) 0.0316(15) -0.0014(12) 0.0203(13) 0.0022(13) Ru2 0.02184(14) 0.01403(14) 0.01872(14) -0.00206(11) 0.01066(11) 0.00042(12) Fe2 0.0301(3) 0.0132(3) 0.0373(3) 0.0021(2) 0.0173(3) 0.0023(2) C51 0.042(2) 0.016(2) 0.054(3) 0.0042(18) 0.026(2) -0.0044(18) C53 0.0266(18) 0.0199(19) 0.0229(19) -0.0039(15) 0.0148(16) -0.0019(16) C54 0.0237(18) 0.0175(18) 0.0238(19) 0.0020(15) 0.0133(16) 0.0045(15) C55 0.0228(18) 0.0181(19) 0.0234(19) -0.0005(14) 0.0125(16) 0.0005(15) C56 0.040(2) 0.049(3) 0.023(2) 0.0071(19) 0.0132(19) 0.010(2) C57 0.071(3) 0.059(3) 0.036(3) 0.020(2) 0.031(2) 0.018(3) C58 0.055(3) 0.068(4) 0.023(2) -0.006(2) 0.007(2) 0.001(3) C59 0.028(2) 0.029(2) 0.025(2) -0.0094(16) 0.0073(17) -0.0004(17) C60 0.028(2) 0.061(3) 0.038(3) -0.018(2) 0.0093(19) -0.007(2) C61 0.034(2) 0.047(3) 0.028(2) 0.0001(19) 0.0036(18) 0.015(2) C70 0.081(4) 0.016(2) 0.142(6) 0.020(3) 0.077(4) 0.013(3) C71 0.046(3) 0.015(3) 0.158(7) -0.031(3) 0.027(4) -0.002(2) C72 0.093(4) 0.031(3) 0.038(3) -0.008(2) 0.017(3) 0.033(3) C73 0.048(3) 0.017(2) 0.055(3) 0.0025(19) 0.031(2) 0.0102(19) C74 0.053(3) 0.025(2) 0.048(3) 0.012(2) 0.024(2) 0.021(2) C80 0.0245(19) 0.035(2) 0.035(2) -0.0113(18) 0.0165(17) -0.0061(18) C81 0.038(2) 0.034(2) 0.043(3) -0.017(2) 0.029(2) -0.015(2) C82 0.052(3) 0.020(2) 0.060(3) -0.0020(19) 0.047(2) -0.0047(19) C83 0.038(2) 0.027(2) 0.034(2) 0.0013(17) 0.0280(19) -0.0003(18) C84 0.0283(19) 0.023(2) 0.029(2) -0.0056(16) 0.0187(16) -0.0011(16) C85 0.024(2) 0.068(3) 0.039(3) -0.012(2) 0.0117(19) 0.004(2) C86 0.061(3) 0.058(3) 0.065(3) -0.039(3) 0.040(3) -0.034(3) C87 0.098(4) 0.017(2) 0.098(4) 0.001(2) 0.081(4) 0.002(2) C88 0.056(3) 0.050(3) 0.040(3) 0.019(2) 0.030(2) 0.011(2) C89 0.038(2) 0.032(2) 0.030(2) -0.0057(17) 0.0228(19) 0.0010(18) O51 0.062(2) 0.0284(17) 0.095(3) 0.0078(16) 0.060(2) 0.0002(15) O90 0.0424(17) 0.073(2) 0.0266(17) 0.0112(16) 0.0101(14) 0.0180(17) O91 0.0334(15) 0.0376(17) 0.0330(16) -0.0114(13) 0.0142(13) 0.0029(14) _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 Ru1 C5 2.136(3) . ? Ru1 C2 2.139(3) . ? Ru1 C3 2.139(3) . ? Ru1 C4 2.147(3) . ? Ru1 C33 2.185(3) . ? Ru1 C34 2.196(3) . ? Ru1 C30 2.230(3) . ? Ru1 C32 2.237(3) . ? Ru1 C31 2.264(3) . ? Ru1 Fe1 2.6743(7) . ? Fe1 C1 1.727(4) . ? Fe1 C2 2.002(3) . ? Fe1 C5 2.008(3) . ? Fe1 C23 2.110(4) . ? Fe1 C20 2.114(3) . ? Fe1 C24 2.122(4) . ? Fe1 C21 2.123(3) . ? Fe1 C22 2.137(3) . ? C1 O1 1.166(4) . ? C2 C3 1.429(5) . ? C2 C6 1.535(5) . ? C3 C4 1.416(5) . ? C3 H3 0.947(18) . ? C4 C5 1.419(5) . ? C4 H4 0.939(18) . ? C5 C9 1.523(5) . ? C6 O40 1.434(4) . ? C6 C8 1.527(5) . ? C6 C7 1.538(5) . ? 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 O41 1.446(4) . ? C9 C11 1.531(5) . ? C9 C10 1.538(5) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C20 C24 1.399(5) . ? C20 C21 1.418(5) . ? C20 H20 0.9500 . ? C21 C22 1.402(5) . ? C21 H21 0.9500 . ? C22 C23 1.419(5) . ? C22 H22 0.9500 . ? C23 C24 1.426(5) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C30 C34 1.431(5) . ? C30 C31 1.435(5) . ? C30 C35 1.517(5) . ? C31 C32 1.432(5) . ? C31 C36 1.505(5) . ? C32 C33 1.426(5) . ? C32 C37 1.511(5) . ? C33 C34 1.425(5) . ? C33 C38 1.518(5) . ? C34 C39 1.512(5) . ? 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 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? O40 H40 0.8400 . ? O41 H41 0.8400 . ? Ru2 C55 2.127(3) . ? Ru2 C52 2.135(3) . ? Ru2 C54 2.159(3) . ? Ru2 C53 2.171(3) . ? Ru2 C82 2.195(4) . ? Ru2 C81 2.221(4) . ? Ru2 C84 2.233(3) . ? Ru2 C80 2.235(3) . ? Ru2 C83 2.238(3) . ? Ru2 Fe2 2.6688(7) . ? Fe2 C51 1.735(4) . ? Fe2 C55 2.004(3) . ? Fe2 C52 2.007(4) . ? Fe2 C71 2.095(5) . ? Fe2 C70 2.100(5) . ? Fe2 C74 2.116(4) . ? Fe2 C72 2.118(4) . ? Fe2 C73 2.131(4) . ? C51 O51 1.151(4) . ? C52 C53 1.421(5) . ? C52 C56 1.518(5) . ? C53 C54 1.421(5) . ? C53 H53 0.947(18) . ? C54 C55 1.431(5) . ? C54 H54 0.950(18) . ? C55 C59 1.530(5) . ? C56 O90 1.446(4) . ? C56 C57 1.534(6) . ? C56 C58 1.536(6) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 O91 1.444(4) . ? C59 C61 1.529(5) . ? C59 C60 1.530(5) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C70 C74 1.368(6) . ? C70 C71 1.392(8) . ? C70 H70 0.9500 . ? C71 C72 1.402(7) . ? C71 H71 0.9500 . ? C72 C73 1.416(6) . ? C72 H72 0.9500 . ? C73 C74 1.390(5) . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? C80 C81 1.411(5) . ? C80 C84 1.444(5) . ? C80 C85 1.504(5) . ? C81 C82 1.430(6) . ? C81 C86 1.511(5) . ? C82 C83 1.426(5) . ? C82 C87 1.507(5) . ? C83 C84 1.420(5) . ? C83 C88 1.492(5) . ? C84 C89 1.502(5) . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C89 H89A 0.9800 . ? C89 H89B 0.9800 . ? C89 H89C 0.9800 . ? O90 H90 0.8400 . ? O91 H91 0.8400 . ? 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 Ru1 C2 76.33(13) . . ? C5 Ru1 C3 68.11(13) . . ? C2 Ru1 C3 39.02(13) . . ? C5 Ru1 C4 38.69(13) . . ? C2 Ru1 C4 68.41(13) . . ? C3 Ru1 C4 38.59(13) . . ? C5 Ru1 C33 118.17(13) . . ? C2 Ru1 C33 148.89(13) . . ? C3 Ru1 C33 117.27(13) . . ? C4 Ru1 C33 104.69(13) . . ? C5 Ru1 C34 150.10(14) . . ? C2 Ru1 C34 116.57(13) . . ? C3 Ru1 C34 103.98(13) . . ? C4 Ru1 C34 117.82(14) . . ? C33 Ru1 C34 37.96(13) . . ? C5 Ru1 C30 167.97(13) . . ? C2 Ru1 C30 108.84(13) . . ? C3 Ru1 C30 122.88(14) . . ? C4 Ru1 C30 153.13(14) . . ? C33 Ru1 C30 63.07(13) . . ? C34 Ru1 C30 37.71(13) . . ? C5 Ru1 C32 110.38(13) . . ? C2 Ru1 C32 167.61(13) . . ? C3 Ru1 C32 152.69(13) . . ? C4 Ru1 C32 123.46(13) . . ? C33 Ru1 C32 37.59(13) . . ? C34 Ru1 C32 62.95(13) . . ? C30 Ru1 C32 62.59(12) . . ? C5 Ru1 C31 131.30(13) . . ? C2 Ru1 C31 130.70(13) . . ? C3 Ru1 C31 159.72(14) . . ? C4 Ru1 C31 160.05(13) . . ? C33 Ru1 C31 62.45(13) . . ? C34 Ru1 C31 62.51(13) . . ? C30 Ru1 C31 37.24(13) . . ? C32 Ru1 C31 37.10(12) . . ? C5 Ru1 Fe1 47.73(9) . . ? C2 Ru1 Fe1 47.56(9) . . ? C3 Ru1 Fe1 71.43(10) . . ? C4 Ru1 Fe1 71.45(9) . . ? C33 Ru1 Fe1 161.63(10) . . ? C34 Ru1 Fe1 159.72(10) . . ? C30 Ru1 Fe1 127.74(10) . . ? C32 Ru1 Fe1 129.16(9) . . ? C31 Ru1 Fe1 115.52(10) . . ? C1 Fe1 C2 80.69(15) . . ? C1 Fe1 C5 81.73(15) . . ? C2 Fe1 C5 82.43(14) . . ? C1 Fe1 C23 90.81(16) . . ? C2 Fe1 C23 143.30(14) . . ? C5 Fe1 C23 131.87(14) . . ? C1 Fe1 C20 141.82(16) . . ? C2 Fe1 C20 100.83(14) . . ? C5 Fe1 C20 136.44(14) . . ? C23 Fe1 C20 65.08(14) . . ? C1 Fe1 C24 104.26(16) . . ? C2 Fe1 C24 108.31(14) . . ? C5 Fe1 C24 168.27(14) . . ? C23 Fe1 C24 39.39(13) . . ? C20 Fe1 C24 38.58(13) . . ? C1 Fe1 C21 152.73(16) . . ? C2 Fe1 C21 126.08(14) . . ? C5 Fe1 C21 104.86(14) . . ? C23 Fe1 C21 64.85(14) . . ? C20 Fe1 C21 39.11(13) . . ? C24 Fe1 C21 65.24(14) . . ? C1 Fe1 C22 114.54(16) . . ? C2 Fe1 C22 164.34(14) . . ? C5 Fe1 C22 102.67(14) . . ? C23 Fe1 C22 39.03(13) . . ? C20 Fe1 C22 65.18(14) . . ? C24 Fe1 C22 65.73(14) . . ? C21 Fe1 C22 38.42(13) . . ? C1 Fe1 Ru1 113.34(12) . . ? C2 Fe1 Ru1 52.05(9) . . ? C5 Fe1 Ru1 51.94(10) . . ? C23 Fe1 Ru1 155.25(11) . . ? C20 Fe1 Ru1 96.01(10) . . ? C24 Fe1 Ru1 131.16(11) . . ? C21 Fe1 Ru1 90.40(10) . . ? C22 Fe1 Ru1 119.80(10) . . ? O1 C1 Fe1 178.9(3) . . ? C3 C2 C6 118.8(3) . . ? C3 C2 Fe1 110.9(2) . . ? C6 C2 Fe1 125.7(2) . . ? C3 C2 Ru1 70.51(19) . . ? C6 C2 Ru1 135.1(2) . . ? Fe1 C2 Ru1 80.39(11) . . ? C4 C3 C2 115.7(3) . . ? C4 C3 Ru1 71.02(19) . . ? C2 C3 Ru1 70.47(19) . . ? C4 C3 H3 121(2) . . ? C2 C3 H3 124(2) . . ? Ru1 C3 H3 126(2) . . ? C3 C4 C5 115.2(3) . . ? C3 C4 Ru1 70.4(2) . . ? C5 C4 Ru1 70.22(19) . . ? C3 C4 H4 117(2) . . ? C5 C4 H4 127(2) . . ? Ru1 C4 H4 122(2) . . ? C4 C5 C9 120.1(3) . . ? C4 C5 Fe1 111.3(2) . . ? C9 C5 Fe1 125.6(2) . . ? C4 C5 Ru1 71.1(2) . . ? C9 C5 Ru1 131.3(2) . . ? Fe1 C5 Ru1 80.33(12) . . ? O40 C6 C8 107.3(3) . . ? O40 C6 C2 111.8(3) . . ? C8 C6 C2 110.1(3) . . ? O40 C6 C7 106.2(3) . . ? C8 C6 C7 108.8(3) . . ? C2 C6 C7 112.5(3) . . ? 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 . . ? O41 C9 C5 109.0(3) . . ? O41 C9 C11 106.7(3) . . ? C5 C9 C11 111.3(3) . . ? O41 C9 C10 107.4(3) . . ? C5 C9 C10 113.2(3) . . ? C11 C9 C10 109.0(3) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C24 C20 C21 108.6(3) . . ? C24 C20 Fe1 71.0(2) . . ? C21 C20 Fe1 70.8(2) . . ? C24 C20 H20 125.7 . . ? C21 C20 H20 125.7 . . ? Fe1 C20 H20 124.1 . . ? C22 C21 C20 108.6(3) . . ? C22 C21 Fe1 71.3(2) . . ? C20 C21 Fe1 70.10(19) . . ? C22 C21 H21 125.7 . . ? C20 C21 H21 125.7 . . ? Fe1 C21 H21 124.5 . . ? C21 C22 C23 107.2(3) . . ? C21 C22 Fe1 70.3(2) . . ? C23 C22 Fe1 69.5(2) . . ? C21 C22 H22 126.4 . . ? C23 C22 H22 126.4 . . ? Fe1 C22 H22 125.4 . . ? C22 C23 C24 108.6(3) . . ? C22 C23 Fe1 71.5(2) . . ? C24 C23 Fe1 70.7(2) . . ? C22 C23 H23 125.7 . . ? C24 C23 H23 125.7 . . ? Fe1 C23 H23 123.7 . . ? C20 C24 C23 107.0(3) . . ? C20 C24 Fe1 70.4(2) . . ? C23 C24 Fe1 69.9(2) . . ? C20 C24 H24 126.5 . . ? C23 C24 H24 126.5 . . ? Fe1 C24 H24 124.9 . . ? C34 C30 C31 107.8(3) . . ? C34 C30 C35 127.1(4) . . ? C31 C30 C35 124.5(4) . . ? C34 C30 Ru1 69.86(19) . . ? C31 C30 Ru1 72.7(2) . . ? C35 C30 Ru1 130.4(3) . . ? C32 C31 C30 108.0(3) . . ? C32 C31 C36 126.4(3) . . ? C30 C31 C36 125.0(3) . . ? C32 C31 Ru1 70.43(19) . . ? C30 C31 Ru1 70.07(19) . . ? C36 C31 Ru1 132.1(3) . . ? C33 C32 C31 107.7(3) . . ? C33 C32 C37 125.7(3) . . ? C31 C32 C37 125.8(3) . . ? C33 C32 Ru1 69.20(18) . . ? C31 C32 Ru1 72.47(19) . . ? C37 C32 Ru1 132.1(2) . . ? C34 C33 C32 108.6(3) . . ? C34 C33 C38 124.1(3) . . ? C32 C33 C38 126.8(3) . . ? C34 C33 Ru1 71.45(19) . . ? C32 C33 Ru1 73.2(2) . . ? C38 C33 Ru1 127.3(2) . . ? C33 C34 C30 107.9(3) . . ? C33 C34 C39 124.9(4) . . ? C30 C34 C39 126.8(3) . . ? C33 C34 Ru1 70.59(19) . . ? C30 C34 Ru1 72.4(2) . . ? C39 C34 Ru1 127.5(2) . . ? C30 C35 H35A 109.5 . . ? C30 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C30 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C6 O40 H40 109.5 . . ? C9 O41 H41 109.5 . . ? C55 Ru2 C52 76.40(13) . . ? C55 Ru2 C54 38.99(12) . . ? C52 Ru2 C54 67.94(13) . . ? C55 Ru2 C53 68.13(13) . . ? C52 Ru2 C53 38.54(13) . . ? C54 Ru2 C53 38.30(13) . . ? C55 Ru2 C82 127.35(15) . . ? C52 Ru2 C82 136.87(14) . . ? C54 Ru2 C82 106.44(14) . . ? C53 Ru2 C82 110.60(14) . . ? C55 Ru2 C81 164.66(15) . . ? C52 Ru2 C81 112.35(14) . . ? C54 Ru2 C81 130.86(14) . . ? C53 Ru2 C81 110.27(13) . . ? C82 Ru2 C81 37.80(15) . . ? C55 Ru2 C84 118.29(13) . . ? C52 Ru2 C84 144.15(13) . . ? C54 Ru2 C84 144.53(13) . . ? C53 Ru2 C84 172.43(13) . . ? C82 Ru2 C84 62.63(13) . . ? C81 Ru2 C84 62.42(13) . . ? C55 Ru2 C80 151.93(13) . . ? C52 Ru2 C80 115.39(14) . . ? C54 Ru2 C80 167.65(14) . . ? C53 Ru2 C80 137.32(13) . . ? C82 Ru2 C80 62.60(15) . . ? C81 Ru2 C80 36.91(13) . . ? C84 Ru2 C80 37.71(13) . . ? C55 Ru2 C83 108.07(13) . . ? C52 Ru2 C83 174.28(14) . . ? C54 Ru2 C83 113.12(13) . . ? C53 Ru2 C83 139.21(14) . . ? C82 Ru2 C83 37.52(14) . . ? C81 Ru2 C83 62.48(14) . . ? C84 Ru2 C83 37.04(13) . . ? C80 Ru2 C83 62.33(14) . . ? C55 Ru2 Fe2 47.77(9) . . ? C52 Ru2 Fe2 47.82(10) . . ? C54 Ru2 Fe2 71.50(9) . . ? C53 Ru2 Fe2 71.30(10) . . ? C82 Ru2 Fe2 174.26(12) . . ? C81 Ru2 Fe2 147.32(12) . . ? C84 Ru2 Fe2 115.78(9) . . ? C80 Ru2 Fe2 119.98(11) . . ? C83 Ru2 Fe2 137.86(10) . . ? C51 Fe2 C55 81.67(16) . . ? C51 Fe2 C52 81.96(16) . . ? C55 Fe2 C52 82.14(14) . . ? C51 Fe2 C71 96.4(2) . . ? C55 Fe2 C71 116.7(2) . . ? C52 Fe2 C71 160.8(2) . . ? C51 Fe2 C70 91.72(19) . . ? C55 Fe2 C70 154.0(2) . . ? C52 Fe2 C70 122.0(2) . . ? C71 Fe2 C70 38.8(2) . . ? C51 Fe2 C74 121.21(17) . . ? C55 Fe2 C74 157.11(15) . . ? C52 Fe2 C74 100.10(16) . . ? C71 Fe2 C74 64.3(2) . . ? C70 Fe2 C74 37.88(18) . . ? C51 Fe2 C72 131.7(2) . . ? C55 Fe2 C72 101.41(16) . . ? C52 Fe2 C72 146.3(2) . . ? C71 Fe2 C72 38.9(2) . . ? C70 Fe2 C72 64.6(2) . . ? C74 Fe2 C72 64.26(17) . . ? C51 Fe2 C73 156.03(17) . . ? C55 Fe2 C73 119.56(15) . . ? C52 Fe2 C73 110.28(15) . . ? C71 Fe2 C73 65.12(19) . . ? C70 Fe2 C73 64.31(17) . . ? C74 Fe2 C73 38.20(14) . . ? C72 Fe2 C73 38.93(17) . . ? C51 Fe2 Ru2 114.19(12) . . ? C55 Fe2 Ru2 51.79(9) . . ? C52 Fe2 Ru2 52.01(10) . . ? C71 Fe2 Ru2 142.3(2) . . ? C70 Fe2 Ru2 149.77(15) . . ? C74 Fe2 Ru2 112.02(13) . . ? C72 Fe2 Ru2 104.04(17) . . ? C73 Fe2 Ru2 89.04(11) . . ? O51 C51 Fe2 179.1(4) . . ? C53 C52 C56 120.8(3) . . ? C53 C52 Fe2 111.3(2) . . ? C56 C52 Fe2 125.1(3) . . ? C53 C52 Ru2 72.1(2) . . ? C56 C52 Ru2 130.2(3) . . ? Fe2 C52 Ru2 80.17(12) . . ? C54 C53 C52 115.2(3) . . ? C54 C53 Ru2 70.40(19) . . ? C52 C53 Ru2 69.35(19) . . ? C54 C53 H53 122(2) . . ? C52 C53 H53 123(2) . . ? Ru2 C53 H53 126(2) . . ? C53 C54 C55 115.2(3) . . ? C53 C54 Ru2 71.30(19) . . ? C55 C54 Ru2 69.27(18) . . ? C53 C54 H54 121(2) . . ? C55 C54 H54 124(2) . . ? Ru2 C54 H54 126(2) . . ? C54 C55 C59 119.3(3) . . ? C54 C55 Fe2 111.1(2) . . ? C59 C55 Fe2 126.3(2) . . ? C54 C55 Ru2 71.74(19) . . ? C59 C55 Ru2 131.0(2) . . ? Fe2 C55 Ru2 80.43(12) . . ? O90 C56 C52 108.9(3) . . ? O90 C56 C57 106.9(3) . . ? C52 C56 C57 112.1(3) . . ? O90 C56 C58 107.2(3) . . ? C52 C56 C58 113.1(3) . . ? C57 C56 C58 108.3(3) . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? O91 C59 C61 106.9(3) . . ? O91 C59 C55 109.9(3) . . ? C61 C59 C55 112.9(3) . . ? O91 C59 C60 108.1(3) . . ? C61 C59 C60 108.6(3) . . ? C55 C59 C60 110.3(3) . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C74 C70 C71 108.6(5) . . ? C74 C70 Fe2 71.7(3) . . ? C71 C70 Fe2 70.4(3) . . ? C74 C70 H70 125.7 . . ? C71 C70 H70 125.7 . . ? Fe2 C70 H70 123.8 . . ? C70 C71 C72 107.6(5) . . ? C70 C71 Fe2 70.8(3) . . ? C72 C71 Fe2 71.4(3) . . ? C70 C71 H71 126.2 . . ? C72 C71 H71 126.2 . . ? Fe2 C71 H71 123.2 . . ? C71 C72 C73 107.6(5) . . ? C71 C72 Fe2 69.7(3) . . ? C73 C72 Fe2 71.0(2) . . ? C71 C72 H72 126.2 . . ? C73 C72 H72 126.2 . . ? Fe2 C72 H72 124.7 . . ? C74 C73 C72 106.7(4) . . ? C74 C73 Fe2 70.3(2) . . ? C72 C73 Fe2 70.0(2) . . ? C74 C73 H73 126.6 . . ? C72 C73 H73 126.6 . . ? Fe2 C73 H73 124.7 . . ? C70 C74 C73 109.5(5) . . ? C70 C74 Fe2 70.4(3) . . ? C73 C74 Fe2 71.5(2) . . ? C70 C74 H74 125.3 . . ? C73 C74 H74 125.3 . . ? Fe2 C74 H74 124.4 . . ? C81 C80 C84 107.9(3) . . ? C81 C80 C85 125.8(4) . . ? C84 C80 C85 125.0(3) . . ? C81 C80 Ru2 71.0(2) . . ? C84 C80 Ru2 71.06(19) . . ? C85 C80 Ru2 133.7(3) . . ? C80 C81 C82 108.2(3) . . ? C80 C81 C86 125.7(4) . . ? C82 C81 C86 125.6(4) . . ? C80 C81 Ru2 72.1(2) . . ? C82 C81 Ru2 70.1(2) . . ? C86 C81 Ru2 129.8(3) . . ? C83 C82 C81 108.1(3) . . ? C83 C82 C87 126.6(4) . . ? C81 C82 C87 125.2(4) . . ? C83 C82 Ru2 72.9(2) . . ? C81 C82 Ru2 72.1(2) . . ? C87 C82 Ru2 124.1(3) . . ? C84 C83 C82 107.9(3) . . ? C84 C83 C88 124.9(3) . . ? C82 C83 C88 126.6(4) . . ? C84 C83 Ru2 71.3(2) . . ? C82 C83 Ru2 69.6(2) . . ? C88 C83 Ru2 131.6(3) . . ? C83 C84 C80 107.8(3) . . ? C83 C84 C89 124.6(3) . . ? C80 C84 C89 126.7(3) . . ? C83 C84 Ru2 71.67(19) . . ? C80 C84 Ru2 71.23(19) . . ? C89 C84 Ru2 131.2(3) . . ? C80 C85 H85A 109.5 . . ? C80 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C80 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C81 C86 H86A 109.5 . . ? C81 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C81 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C82 C87 H87A 109.5 . . ? C82 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C82 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C83 C88 H88A 109.5 . . ? C83 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C83 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C84 C89 H89A 109.5 . . ? C84 C89 H89B 109.5 . . ? H89A C89 H89B 109.5 . . ? C84 C89 H89C 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? C56 O90 H90 109.5 . . ? C59 O91 H91 109.5 . . ? 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 Ru1 Fe1 C1 -57.53(18) . . . . ? C2 Ru1 Fe1 C1 55.94(18) . . . . ? C3 Ru1 Fe1 C1 19.40(17) . . . . ? C4 Ru1 Fe1 C1 -21.40(17) . . . . ? C33 Ru1 Fe1 C1 -102.1(3) . . . . ? C34 Ru1 Fe1 C1 99.4(3) . . . . ? C30 Ru1 Fe1 C1 137.05(18) . . . . ? C32 Ru1 Fe1 C1 -139.87(18) . . . . ? C31 Ru1 Fe1 C1 178.81(17) . . . . ? C5 Ru1 Fe1 C2 -113.48(18) . . . . ? C3 Ru1 Fe1 C2 -36.55(16) . . . . ? C4 Ru1 Fe1 C2 -77.34(16) . . . . ? C33 Ru1 Fe1 C2 -158.0(3) . . . . ? C34 Ru1 Fe1 C2 43.4(3) . . . . ? C30 Ru1 Fe1 C2 81.11(17) . . . . ? C32 Ru1 Fe1 C2 164.19(16) . . . . ? C31 Ru1 Fe1 C2 122.86(16) . . . . ? C2 Ru1 Fe1 C5 113.48(18) . . . . ? C3 Ru1 Fe1 C5 76.93(16) . . . . ? C4 Ru1 Fe1 C5 36.14(16) . . . . ? C33 Ru1 Fe1 C5 -44.5(3) . . . . ? C34 Ru1 Fe1 C5 156.9(3) . . . . ? C30 Ru1 Fe1 C5 -165.41(17) . . . . ? C32 Ru1 Fe1 C5 -82.33(17) . . . . ? C31 Ru1 Fe1 C5 -123.66(16) . . . . ? C5 Ru1 Fe1 C23 109.0(3) . . . . ? C2 Ru1 Fe1 C23 -137.5(3) . . . . ? C3 Ru1 Fe1 C23 -174.0(3) . . . . ? C4 Ru1 Fe1 C23 145.2(3) . . . . ? C33 Ru1 Fe1 C23 64.5(4) . . . . ? C34 Ru1 Fe1 C23 -94.0(4) . . . . ? C30 Ru1 Fe1 C23 -56.4(3) . . . . ? C32 Ru1 Fe1 C23 26.7(3) . . . . ? C31 Ru1 Fe1 C23 -14.6(3) . . . . ? C5 Ru1 Fe1 C20 147.46(16) . . . . ? C2 Ru1 Fe1 C20 -99.06(16) . . . . ? C3 Ru1 Fe1 C20 -135.61(14) . . . . ? C4 Ru1 Fe1 C20 -176.40(14) . . . . ? C33 Ru1 Fe1 C20 102.9(3) . . . . ? C34 Ru1 Fe1 C20 -55.6(3) . . . . ? C30 Ru1 Fe1 C20 -17.95(15) . . . . ? C32 Ru1 Fe1 C20 65.13(15) . . . . ? C31 Ru1 Fe1 C20 23.80(14) . . . . ? C5 Ru1 Fe1 C24 165.29(18) . . . . ? C2 Ru1 Fe1 C24 -81.23(18) . . . . ? C3 Ru1 Fe1 C24 -117.78(17) . . . . ? C4 Ru1 Fe1 C24 -158.57(17) . . . . ? C33 Ru1 Fe1 C24 120.7(3) . . . . ? C34 Ru1 Fe1 C24 -37.8(3) . . . . ? C30 Ru1 Fe1 C24 -0.12(18) . . . . ? C32 Ru1 Fe1 C24 82.96(18) . . . . ? C31 Ru1 Fe1 C24 41.63(17) . . . . ? C5 Ru1 Fe1 C21 108.67(16) . . . . ? C2 Ru1 Fe1 C21 -137.85(16) . . . . ? C3 Ru1 Fe1 C21 -174.40(14) . . . . ? C4 Ru1 Fe1 C21 144.81(14) . . . . ? C33 Ru1 Fe1 C21 64.1(3) . . . . ? C34 Ru1 Fe1 C21 -94.4(3) . . . . ? C30 Ru1 Fe1 C21 -56.74(15) . . . . ? C32 Ru1 Fe1 C21 26.34(15) . . . . ? C31 Ru1 Fe1 C21 -14.99(14) . . . . ? C5 Ru1 Fe1 C22 82.68(17) . . . . ? C2 Ru1 Fe1 C22 -163.84(17) . . . . ? C3 Ru1 Fe1 C22 159.61(16) . . . . ? C4 Ru1 Fe1 C22 118.82(15) . . . . ? C33 Ru1 Fe1 C22 38.1(3) . . . . ? C34 Ru1 Fe1 C22 -120.4(3) . . . . ? C30 Ru1 Fe1 C22 -82.74(16) . . . . ? C32 Ru1 Fe1 C22 0.35(16) . . . . ? C31 Ru1 Fe1 C22 -40.98(15) . . . . ? C1 Fe1 C2 C3 -64.8(3) . . . . ? C5 Fe1 C2 C3 18.0(2) . . . . ? C23 Fe1 C2 C3 -143.5(3) . . . . ? C20 Fe1 C2 C3 153.9(2) . . . . ? C24 Fe1 C2 C3 -166.9(2) . . . . ? C21 Fe1 C2 C3 120.9(2) . . . . ? C22 Fe1 C2 C3 128.2(5) . . . . ? Ru1 Fe1 C2 C3 64.7(2) . . . . ? C1 Fe1 C2 C6 90.7(3) . . . . ? C5 Fe1 C2 C6 173.5(3) . . . . ? C23 Fe1 C2 C6 12.0(4) . . . . ? C20 Fe1 C2 C6 -50.5(3) . . . . ? C24 Fe1 C2 C6 -11.3(3) . . . . ? C21 Fe1 C2 C6 -83.6(3) . . . . ? C22 Fe1 C2 C6 -76.3(6) . . . . ? Ru1 Fe1 C2 C6 -139.7(3) . . . . ? C1 Fe1 C2 Ru1 -129.57(15) . . . . ? C5 Fe1 C2 Ru1 -46.76(12) . . . . ? C23 Fe1 C2 Ru1 151.73(19) . . . . ? C20 Fe1 C2 Ru1 89.20(13) . . . . ? C24 Fe1 C2 Ru1 128.39(12) . . . . ? C21 Fe1 C2 Ru1 56.13(18) . . . . ? C22 Fe1 C2 Ru1 63.4(5) . . . . ? C5 Ru1 C2 C3 -72.0(2) . . . . ? C4 Ru1 C2 C3 -32.1(2) . . . . ? C33 Ru1 C2 C3 50.5(3) . . . . ? C34 Ru1 C2 C3 79.2(2) . . . . ? C30 Ru1 C2 C3 119.3(2) . . . . ? C32 Ru1 C2 C3 163.8(5) . . . . ? C31 Ru1 C2 C3 154.6(2) . . . . ? Fe1 Ru1 C2 C3 -116.3(2) . . . . ? C5 Ru1 C2 C6 176.3(4) . . . . ? C3 Ru1 C2 C6 -111.7(4) . . . . ? C4 Ru1 C2 C6 -143.8(4) . . . . ? C33 Ru1 C2 C6 -61.2(5) . . . . ? C34 Ru1 C2 C6 -32.6(4) . . . . ? C30 Ru1 C2 C6 7.6(4) . . . . ? C32 Ru1 C2 C6 52.1(8) . . . . ? C31 Ru1 C2 C6 42.9(4) . . . . ? Fe1 Ru1 C2 C6 132.0(4) . . . . ? C5 Ru1 C2 Fe1 44.31(12) . . . . ? C3 Ru1 C2 Fe1 116.3(2) . . . . ? C4 Ru1 C2 Fe1 84.16(14) . . . . ? C33 Ru1 C2 Fe1 166.8(2) . . . . ? C34 Ru1 C2 Fe1 -164.54(12) . . . . ? C30 Ru1 C2 Fe1 -124.36(13) . . . . ? C32 Ru1 C2 Fe1 -79.9(6) . . . . ? C31 Ru1 C2 Fe1 -89.05(17) . . . . ? C6 C2 C3 C4 -172.2(3) . . . . ? Fe1 C2 C3 C4 -14.7(4) . . . . ? Ru1 C2 C3 C4 56.4(3) . . . . ? C6 C2 C3 Ru1 131.5(3) . . . . ? Fe1 C2 C3 Ru1 -71.07(16) . . . . ? C5 Ru1 C3 C4 -32.3(2) . . . . ? C2 Ru1 C3 C4 -127.5(3) . . . . ? C33 Ru1 C3 C4 79.1(2) . . . . ? C34 Ru1 C3 C4 117.3(2) . . . . ? C30 Ru1 C3 C4 153.2(2) . . . . ? C32 Ru1 C3 C4 60.0(4) . . . . ? C31 Ru1 C3 C4 163.0(3) . . . . ? Fe1 Ru1 C3 C4 -83.27(19) . . . . ? C5 Ru1 C3 C2 95.2(2) . . . . ? C4 Ru1 C3 C2 127.5(3) . . . . ? C33 Ru1 C3 C2 -153.3(2) . . . . ? C34 Ru1 C3 C2 -115.1(2) . . . . ? C30 Ru1 C3 C2 -79.2(2) . . . . ? C32 Ru1 C3 C2 -172.5(2) . . . . ? C31 Ru1 C3 C2 -69.5(4) . . . . ? Fe1 Ru1 C3 C2 44.26(18) . . . . ? C2 C3 C4 C5 -0.5(5) . . . . ? Ru1 C3 C4 C5 55.6(3) . . . . ? C2 C3 C4 Ru1 -56.1(3) . . . . ? C5 Ru1 C4 C3 127.5(3) . . . . ? C2 Ru1 C4 C3 32.5(2) . . . . ? C33 Ru1 C4 C3 -115.5(2) . . . . ? C34 Ru1 C4 C3 -77.1(2) . . . . ? C30 Ru1 C4 C3 -56.8(4) . . . . ? C32 Ru1 C4 C3 -151.6(2) . . . . ? C31 Ru1 C4 C3 -162.7(4) . . . . ? Fe1 Ru1 C4 C3 83.2(2) . . . . ? C2 Ru1 C4 C5 -95.0(2) . . . . ? C3 Ru1 C4 C5 -127.5(3) . . . . ? C33 Ru1 C4 C5 117.0(2) . . . . ? C34 Ru1 C4 C5 155.4(2) . . . . ? C30 Ru1 C4 C5 175.7(3) . . . . ? C32 Ru1 C4 C5 80.9(2) . . . . ? C31 Ru1 C4 C5 69.8(5) . . . . ? Fe1 Ru1 C4 C5 -44.28(18) . . . . ? C3 C4 C5 C9 176.9(3) . . . . ? Ru1 C4 C5 C9 -127.4(3) . . . . ? C3 C4 C5 Fe1 15.4(4) . . . . ? Ru1 C4 C5 Fe1 71.10(17) . . . . ? C3 C4 C5 Ru1 -55.7(3) . . . . ? C1 Fe1 C5 C4 63.3(3) . . . . ? C2 Fe1 C5 C4 -18.4(2) . . . . ? C23 Fe1 C5 C4 146.9(2) . . . . ? C20 Fe1 C5 C4 -116.1(3) . . . . ? C24 Fe1 C5 C4 -175.1(6) . . . . ? C21 Fe1 C5 C4 -143.8(2) . . . . ? C22 Fe1 C5 C4 176.7(2) . . . . ? Ru1 Fe1 C5 C4 -65.2(2) . . . . ? C1 Fe1 C5 C9 -97.0(3) . . . . ? C2 Fe1 C5 C9 -178.7(3) . . . . ? C23 Fe1 C5 C9 -13.4(4) . . . . ? C20 Fe1 C5 C9 83.6(3) . . . . ? C24 Fe1 C5 C9 24.6(9) . . . . ? C21 Fe1 C5 C9 55.9(3) . . . . ? C22 Fe1 C5 C9 16.4(3) . . . . ? Ru1 Fe1 C5 C9 134.5(3) . . . . ? C1 Fe1 C5 Ru1 128.48(15) . . . . ? C2 Fe1 C5 Ru1 46.86(12) . . . . ? C23 Fe1 C5 Ru1 -147.89(15) . . . . ? C20 Fe1 C5 Ru1 -50.9(2) . . . . ? C24 Fe1 C5 Ru1 -109.9(7) . . . . ? C21 Fe1 C5 Ru1 -78.55(14) . . . . ? C22 Fe1 C5 Ru1 -118.09(13) . . . . ? C2 Ru1 C5 C4 72.4(2) . . . . ? C3 Ru1 C5 C4 32.2(2) . . . . ? C33 Ru1 C5 C4 -78.0(2) . . . . ? C34 Ru1 C5 C4 -47.6(3) . . . . ? C30 Ru1 C5 C4 -170.7(6) . . . . ? C32 Ru1 C5 C4 -118.5(2) . . . . ? C31 Ru1 C5 C4 -154.8(2) . . . . ? Fe1 Ru1 C5 C4 116.6(2) . . . . ? C2 Ru1 C5 C9 -173.7(3) . . . . ? C3 Ru1 C5 C9 146.1(4) . . . . ? C4 Ru1 C5 C9 113.9(4) . . . . ? C33 Ru1 C5 C9 35.9(4) . . . . ? C34 Ru1 C5 C9 66.3(4) . . . . ? C30 Ru1 C5 C9 -56.8(8) . . . . ? C32 Ru1 C5 C9 -4.6(4) . . . . ? C31 Ru1 C5 C9 -40.9(4) . . . . ? Fe1 Ru1 C5 C9 -129.5(4) . . . . ? C2 Ru1 C5 Fe1 -44.15(12) . . . . ? C3 Ru1 C5 Fe1 -84.34(14) . . . . ? C4 Ru1 C5 Fe1 -116.6(2) . . . . ? C33 Ru1 C5 Fe1 165.48(11) . . . . ? C34 Ru1 C5 Fe1 -164.2(2) . . . . ? C30 Ru1 C5 Fe1 72.8(6) . . . . ? C32 Ru1 C5 Fe1 124.94(12) . . . . ? C31 Ru1 C5 Fe1 88.66(17) . . . . ? C3 C2 C6 O40 -155.5(3) . . . . ? Fe1 C2 C6 O40 50.7(4) . . . . ? Ru1 C2 C6 O40 -64.8(4) . . . . ? C3 C2 C6 C8 85.3(4) . . . . ? Fe1 C2 C6 C8 -68.5(4) . . . . ? Ru1 C2 C6 C8 176.1(3) . . . . ? C3 C2 C6 C7 -36.2(4) . . . . ? Fe1 C2 C6 C7 170.0(3) . . . . ? Ru1 C2 C6 C7 54.5(5) . . . . ? C4 C5 C9 O41 142.6(3) . . . . ? Fe1 C5 C9 O41 -58.7(4) . . . . ? Ru1 C5 C9 O41 52.0(4) . . . . ? C4 C5 C9 C11 -99.9(4) . . . . ? Fe1 C5 C9 C11 58.7(4) . . . . ? Ru1 C5 C9 C11 169.4(3) . . . . ? C4 C5 C9 C10 23.2(5) . . . . ? Fe1 C5 C9 C10 -178.1(3) . . . . ? Ru1 C5 C9 C10 -67.4(4) . . . . ? C1 Fe1 C20 C24 17.2(4) . . . . ? C2 Fe1 C20 C24 105.9(2) . . . . ? C5 Fe1 C20 C24 -163.8(2) . . . . ? C23 Fe1 C20 C24 -38.4(2) . . . . ? C21 Fe1 C20 C24 -118.5(3) . . . . ? C22 Fe1 C20 C24 -81.6(2) . . . . ? Ru1 Fe1 C20 C24 158.30(19) . . . . ? C1 Fe1 C20 C21 135.7(3) . . . . ? C2 Fe1 C20 C21 -135.7(2) . . . . ? C5 Fe1 C20 C21 -45.3(3) . . . . ? C23 Fe1 C20 C21 80.1(2) . . . . ? C24 Fe1 C20 C21 118.5(3) . . . . ? C22 Fe1 C20 C21 36.9(2) . . . . ? Ru1 Fe1 C20 C21 -83.2(2) . . . . ? C24 C20 C21 C22 0.0(4) . . . . ? Fe1 C20 C21 C22 -61.3(2) . . . . ? C24 C20 C21 Fe1 61.3(2) . . . . ? C1 Fe1 C21 C22 9.2(4) . . . . ? C2 Fe1 C21 C22 176.8(2) . . . . ? C5 Fe1 C21 C22 -91.8(2) . . . . ? C23 Fe1 C21 C22 37.9(2) . . . . ? C20 Fe1 C21 C22 118.7(3) . . . . ? C24 Fe1 C21 C22 81.6(2) . . . . ? Ru1 Fe1 C21 C22 -142.3(2) . . . . ? C1 Fe1 C21 C20 -109.5(4) . . . . ? C2 Fe1 C21 C20 58.2(3) . . . . ? C5 Fe1 C21 C20 149.6(2) . . . . ? C23 Fe1 C21 C20 -80.8(2) . . . . ? C24 Fe1 C21 C20 -37.1(2) . . . . ? C22 Fe1 C21 C20 -118.7(3) . . . . ? Ru1 Fe1 C21 C20 99.1(2) . . . . ? C20 C21 C22 C23 0.5(4) . . . . ? Fe1 C21 C22 C23 -60.0(2) . . . . ? C20 C21 C22 Fe1 60.5(2) . . . . ? C1 Fe1 C22 C21 -175.4(2) . . . . ? C2 Fe1 C22 C21 -9.5(6) . . . . ? C5 Fe1 C22 C21 98.0(2) . . . . ? C23 Fe1 C22 C21 -118.0(3) . . . . ? C20 Fe1 C22 C21 -37.6(2) . . . . ? C24 Fe1 C22 C21 -80.2(2) . . . . ? Ru1 Fe1 C22 C21 44.8(2) . . . . ? C1 Fe1 C22 C23 -57.4(3) . . . . ? C2 Fe1 C22 C23 108.5(5) . . . . ? C5 Fe1 C22 C23 -144.0(2) . . . . ? C20 Fe1 C22 C23 80.4(2) . . . . ? C24 Fe1 C22 C23 37.8(2) . . . . ? C21 Fe1 C22 C23 118.0(3) . . . . ? Ru1 Fe1 C22 C23 162.82(18) . . . . ? C21 C22 C23 C24 -0.9(4) . . . . ? Fe1 C22 C23 C24 -61.3(2) . . . . ? C21 C22 C23 Fe1 60.5(2) . . . . ? C1 Fe1 C23 C22 130.0(2) . . . . ? C2 Fe1 C23 C22 -154.6(2) . . . . ? C5 Fe1 C23 C22 50.4(3) . . . . ? C20 Fe1 C23 C22 -80.7(2) . . . . ? C24 Fe1 C23 C22 -118.3(3) . . . . ? C21 Fe1 C23 C22 -37.3(2) . . . . ? Ru1 Fe1 C23 C22 -37.7(4) . . . . ? C1 Fe1 C23 C24 -111.8(2) . . . . ? C2 Fe1 C23 C24 -36.4(3) . . . . ? C5 Fe1 C23 C24 168.6(2) . . . . ? C20 Fe1 C23 C24 37.6(2) . . . . ? C21 Fe1 C23 C24 80.9(2) . . . . ? C22 Fe1 C23 C24 118.3(3) . . . . ? Ru1 Fe1 C23 C24 80.5(3) . . . . ? C21 C20 C24 C23 -0.5(4) . . . . ? Fe1 C20 C24 C23 60.6(2) . . . . ? C21 C20 C24 Fe1 -61.1(2) . . . . ? C22 C23 C24 C20 0.9(4) . . . . ? Fe1 C23 C24 C20 -60.9(2) . . . . ? C22 C23 C24 Fe1 61.8(2) . . . . ? C1 Fe1 C24 C20 -169.1(2) . . . . ? C2 Fe1 C24 C20 -84.4(2) . . . . ? C5 Fe1 C24 C20 71.3(7) . . . . ? C23 Fe1 C24 C20 117.5(3) . . . . ? C21 Fe1 C24 C20 37.6(2) . . . . ? C22 Fe1 C24 C20 80.0(2) . . . . ? Ru1 Fe1 C24 C20 -29.2(3) . . . . ? C1 Fe1 C24 C23 73.4(2) . . . . ? C2 Fe1 C24 C23 158.1(2) . . . . ? C5 Fe1 C24 C23 -46.2(8) . . . . ? C20 Fe1 C24 C23 -117.5(3) . . . . ? C21 Fe1 C24 C23 -79.9(2) . . . . ? C22 Fe1 C24 C23 -37.5(2) . . . . ? Ru1 Fe1 C24 C23 -146.73(18) . . . . ? C5 Ru1 C30 C34 136.9(6) . . . . ? C2 Ru1 C30 C34 -109.3(2) . . . . ? C3 Ru1 C30 C34 -68.5(2) . . . . ? C4 Ru1 C30 C34 -30.1(4) . . . . ? C33 Ru1 C30 C34 37.9(2) . . . . ? C32 Ru1 C30 C34 80.4(2) . . . . ? C31 Ru1 C30 C34 117.0(3) . . . . ? Fe1 Ru1 C30 C34 -159.73(16) . . . . ? C5 Ru1 C30 C31 19.9(7) . . . . ? C2 Ru1 C30 C31 133.6(2) . . . . ? C3 Ru1 C30 C31 174.4(2) . . . . ? C4 Ru1 C30 C31 -147.2(3) . . . . ? C33 Ru1 C30 C31 -79.1(2) . . . . ? C34 Ru1 C30 C31 -117.0(3) . . . . ? C32 Ru1 C30 C31 -36.6(2) . . . . ? Fe1 Ru1 C30 C31 83.2(2) . . . . ? C5 Ru1 C30 C35 -101.0(7) . . . . ? C2 Ru1 C30 C35 12.7(4) . . . . ? C3 Ru1 C30 C35 53.5(4) . . . . ? C4 Ru1 C30 C35 91.9(5) . . . . ? C33 Ru1 C30 C35 160.0(4) . . . . ? C34 Ru1 C30 C35 122.1(5) . . . . ? C32 Ru1 C30 C35 -157.5(4) . . . . ? C31 Ru1 C30 C35 -120.9(5) . . . . ? Fe1 Ru1 C30 C35 -37.7(4) . . . . ? C34 C30 C31 C32 -0.9(4) . . . . ? C35 C30 C31 C32 -171.9(3) . . . . ? Ru1 C30 C31 C32 60.5(2) . . . . ? C34 C30 C31 C36 170.5(3) . . . . ? C35 C30 C31 C36 -0.5(6) . . . . ? Ru1 C30 C31 C36 -128.1(4) . . . . ? C34 C30 C31 Ru1 -61.4(2) . . . . ? C35 C30 C31 Ru1 127.6(4) . . . . ? C5 Ru1 C31 C32 66.9(3) . . . . ? C2 Ru1 C31 C32 176.8(2) . . . . ? C3 Ru1 C31 C32 -132.2(4) . . . . ? C4 Ru1 C31 C32 15.5(5) . . . . ? C33 Ru1 C31 C32 -37.6(2) . . . . ? C34 Ru1 C31 C32 -80.7(2) . . . . ? C30 Ru1 C31 C32 -118.6(3) . . . . ? Fe1 Ru1 C31 C32 121.92(19) . . . . ? C5 Ru1 C31 C30 -174.6(2) . . . . ? C2 Ru1 C31 C30 -64.7(3) . . . . ? C3 Ru1 C31 C30 -13.6(5) . . . . ? C4 Ru1 C31 C30 134.1(4) . . . . ? C33 Ru1 C31 C30 80.9(2) . . . . ? C34 Ru1 C31 C30 37.9(2) . . . . ? C32 Ru1 C31 C30 118.6(3) . . . . ? Fe1 Ru1 C31 C30 -119.52(19) . . . . ? C5 Ru1 C31 C36 -54.9(4) . . . . ? C2 Ru1 C31 C36 55.0(4) . . . . ? C3 Ru1 C31 C36 106.0(5) . . . . ? C4 Ru1 C31 C36 -106.2(5) . . . . ? C33 Ru1 C31 C36 -159.4(4) . . . . ? C34 Ru1 C31 C36 157.5(4) . . . . ? C30 Ru1 C31 C36 119.7(4) . . . . ? C32 Ru1 C31 C36 -121.8(4) . . . . ? Fe1 Ru1 C31 C36 0.1(4) . . . . ? C30 C31 C32 C33 0.3(4) . . . . ? C36 C31 C32 C33 -170.9(3) . . . . ? Ru1 C31 C32 C33 60.6(2) . . . . ? C30 C31 C32 C37 170.0(3) . . . . ? C36 C31 C32 C37 -1.3(6) . . . . ? Ru1 C31 C32 C37 -129.8(4) . . . . ? C30 C31 C32 Ru1 -60.3(2) . . . . ? C36 C31 C32 Ru1 128.5(4) . . . . ? C5 Ru1 C32 C33 110.1(2) . . . . ? C2 Ru1 C32 C33 -128.9(6) . . . . ? C3 Ru1 C32 C33 28.5(4) . . . . ? C4 Ru1 C32 C33 68.9(2) . . . . ? C34 Ru1 C32 C33 -38.0(2) . . . . ? C30 Ru1 C32 C33 -80.6(2) . . . . ? C31 Ru1 C32 C33 -117.4(3) . . . . ? Fe1 Ru1 C32 C33 161.54(17) . . . . ? C5 Ru1 C32 C31 -132.5(2) . . . . ? C2 Ru1 C32 C31 -11.5(7) . . . . ? C3 Ru1 C32 C31 146.0(3) . . . . ? C4 Ru1 C32 C31 -173.7(2) . . . . ? C33 Ru1 C32 C31 117.4(3) . . . . ? C34 Ru1 C32 C31 79.4(2) . . . . ? C30 Ru1 C32 C31 36.8(2) . . . . ? Fe1 Ru1 C32 C31 -81.1(2) . . . . ? C5 Ru1 C32 C37 -9.8(4) . . . . ? C2 Ru1 C32 C37 111.2(6) . . . . ? C3 Ru1 C32 C37 -91.3(4) . . . . ? C4 Ru1 C32 C37 -51.0(4) . . . . ? C33 Ru1 C32 C37 -119.9(4) . . . . ? C34 Ru1 C32 C37 -157.9(4) . . . . ? C30 Ru1 C32 C37 159.5(4) . . . . ? C31 Ru1 C32 C37 122.7(4) . . . . ? Fe1 Ru1 C32 C37 41.7(4) . . . . ? C31 C32 C33 C34 0.4(4) . . . . ? C37 C32 C33 C34 -169.2(3) . . . . ? Ru1 C32 C33 C34 63.1(2) . . . . ? C31 C32 C33 C38 172.9(3) . . . . ? C37 C32 C33 C38 3.3(6) . . . . ? Ru1 C32 C33 C38 -124.4(4) . . . . ? C31 C32 C33 Ru1 -62.7(2) . . . . ? C37 C32 C33 Ru1 127.6(3) . . . . ? C5 Ru1 C33 C34 155.8(2) . . . . ? C2 Ru1 C33 C34 44.2(3) . . . . ? C3 Ru1 C33 C34 77.3(2) . . . . ? C4 Ru1 C33 C34 116.6(2) . . . . ? C30 Ru1 C33 C34 -37.7(2) . . . . ? C32 Ru1 C33 C34 -116.9(3) . . . . ? C31 Ru1 C33 C34 -79.8(2) . . . . ? Fe1 Ru1 C33 C34 -168.1(2) . . . . ? C5 Ru1 C33 C32 -87.2(2) . . . . ? C2 Ru1 C33 C32 161.1(2) . . . . ? C3 Ru1 C33 C32 -165.7(2) . . . . ? C4 Ru1 C33 C32 -126.4(2) . . . . ? C34 Ru1 C33 C32 116.9(3) . . . . ? C30 Ru1 C33 C32 79.3(2) . . . . ? C31 Ru1 C33 C32 37.16(19) . . . . ? Fe1 Ru1 C33 C32 -51.2(4) . . . . ? C5 Ru1 C33 C38 36.6(4) . . . . ? C2 Ru1 C33 C38 -75.0(4) . . . . ? C3 Ru1 C33 C38 -41.9(4) . . . . ? C4 Ru1 C33 C38 -2.6(4) . . . . ? C34 Ru1 C33 C38 -119.3(4) . . . . ? C30 Ru1 C33 C38 -156.9(4) . . . . ? C32 Ru1 C33 C38 123.8(4) . . . . ? C31 Ru1 C33 C38 161.0(4) . . . . ? Fe1 Ru1 C33 C38 72.6(5) . . . . ? C32 C33 C34 C30 -1.0(4) . . . . ? C38 C33 C34 C30 -173.8(3) . . . . ? Ru1 C33 C34 C30 63.2(2) . . . . ? C32 C33 C34 C39 173.0(3) . . . . ? C38 C33 C34 C39 0.3(5) . . . . ? Ru1 C33 C34 C39 -122.7(3) . . . . ? C32 C33 C34 Ru1 -64.2(2) . . . . ? C38 C33 C34 Ru1 123.0(3) . . . . ? C31 C30 C34 C33 1.2(4) . . . . ? C35 C30 C34 C33 171.9(3) . . . . ? Ru1 C30 C34 C33 -62.0(2) . . . . ? C31 C30 C34 C39 -172.7(3) . . . . ? C35 C30 C34 C39 -2.0(6) . . . . ? Ru1 C30 C34 C39 124.1(4) . . . . ? C31 C30 C34 Ru1 63.2(2) . . . . ? C35 C30 C34 Ru1 -126.1(4) . . . . ? C5 Ru1 C34 C33 -46.4(3) . . . . ? C2 Ru1 C34 C33 -156.2(2) . . . . ? C3 Ru1 C34 C33 -116.7(2) . . . . ? C4 Ru1 C34 C33 -77.9(2) . . . . ? C30 Ru1 C34 C33 117.0(3) . . . . ? C32 Ru1 C34 C33 37.6(2) . . . . ? C31 Ru1 C34 C33 79.6(2) . . . . ? Fe1 Ru1 C34 C33 169.2(2) . . . . ? C5 Ru1 C34 C30 -163.4(2) . . . . ? C2 Ru1 C34 C30 86.8(2) . . . . ? C3 Ru1 C34 C30 126.3(2) . . . . ? C4 Ru1 C34 C30 165.1(2) . . . . ? C33 Ru1 C34 C30 -117.0(3) . . . . ? C32 Ru1 C34 C30 -79.4(2) . . . . ? C31 Ru1 C34 C30 -37.4(2) . . . . ? Fe1 Ru1 C34 C30 52.2(4) . . . . ? C5 Ru1 C34 C39 73.3(4) . . . . ? C2 Ru1 C34 C39 -36.6(4) . . . . ? C3 Ru1 C34 C39 3.0(4) . . . . ? C4 Ru1 C34 C39 41.8(4) . . . . ? C33 Ru1 C34 C39 119.7(4) . . . . ? C30 Ru1 C34 C39 -123.3(4) . . . . ? C32 Ru1 C34 C39 157.3(4) . . . . ? C31 Ru1 C34 C39 -160.8(4) . . . . ? Fe1 Ru1 C34 C39 -71.1(5) . . . . ? C55 Ru2 Fe2 C51 56.25(19) . . . . ? C52 Ru2 Fe2 C51 -56.95(19) . . . . ? C54 Ru2 Fe2 C51 19.68(18) . . . . ? C53 Ru2 Fe2 C51 -20.82(18) . . . . ? C81 Ru2 Fe2 C51 -119.4(2) . . . . ? C84 Ru2 Fe2 C51 162.06(18) . . . . ? C80 Ru2 Fe2 C51 -155.31(19) . . . . ? C83 Ru2 Fe2 C51 124.0(2) . . . . ? C52 Ru2 Fe2 C55 -113.20(17) . . . . ? C54 Ru2 Fe2 C55 -36.57(15) . . . . ? C53 Ru2 Fe2 C55 -77.07(15) . . . . ? C81 Ru2 Fe2 C55 -175.7(2) . . . . ? C84 Ru2 Fe2 C55 105.81(16) . . . . ? C80 Ru2 Fe2 C55 148.45(16) . . . . ? C83 Ru2 Fe2 C55 67.74(19) . . . . ? C55 Ru2 Fe2 C52 113.20(17) . . . . ? C54 Ru2 Fe2 C52 76.63(16) . . . . ? C53 Ru2 Fe2 C52 36.13(15) . . . . ? C81 Ru2 Fe2 C52 -62.5(2) . . . . ? C84 Ru2 Fe2 C52 -140.99(16) . . . . ? C80 Ru2 Fe2 C52 -98.36(17) . . . . ? C83 Ru2 Fe2 C52 -179.06(19) . . . . ? C55 Ru2 Fe2 C71 -85.1(3) . . . . ? C52 Ru2 Fe2 C71 161.7(3) . . . . ? C54 Ru2 Fe2 C71 -121.7(3) . . . . ? C53 Ru2 Fe2 C71 -162.2(3) . . . . ? C81 Ru2 Fe2 C71 99.2(3) . . . . ? C84 Ru2 Fe2 C71 20.7(3) . . . . ? C80 Ru2 Fe2 C71 63.3(3) . . . . ? C83 Ru2 Fe2 C71 -17.4(3) . . . . ? C55 Ru2 Fe2 C70 -157.0(4) . . . . ? C52 Ru2 Fe2 C70 89.8(4) . . . . ? C54 Ru2 Fe2 C70 166.5(4) . . . . ? C53 Ru2 Fe2 C70 126.0(4) . . . . ? C81 Ru2 Fe2 C70 27.3(4) . . . . ? C84 Ru2 Fe2 C70 -51.2(4) . . . . ? C80 Ru2 Fe2 C70 -8.5(4) . . . . ? C83 Ru2 Fe2 C70 -89.2(4) . . . . ? C55 Ru2 Fe2 C74 -161.16(18) . . . . ? C52 Ru2 Fe2 C74 85.65(18) . . . . ? C54 Ru2 Fe2 C74 162.28(16) . . . . ? C53 Ru2 Fe2 C74 121.78(16) . . . . ? C81 Ru2 Fe2 C74 23.2(2) . . . . ? C84 Ru2 Fe2 C74 -55.34(17) . . . . ? C80 Ru2 Fe2 C74 -12.71(17) . . . . ? C83 Ru2 Fe2 C74 -93.41(19) . . . . ? C55 Ru2 Fe2 C72 -93.60(18) . . . . ? C52 Ru2 Fe2 C72 153.21(19) . . . . ? C54 Ru2 Fe2 C72 -130.17(17) . . . . ? C53 Ru2 Fe2 C72 -170.67(17) . . . . ? C81 Ru2 Fe2 C72 90.7(2) . . . . ? C84 Ru2 Fe2 C72 12.21(17) . . . . ? C80 Ru2 Fe2 C72 54.85(18) . . . . ? C83 Ru2 Fe2 C72 -25.9(2) . . . . ? C55 Ru2 Fe2 C73 -129.87(17) . . . . ? C52 Ru2 Fe2 C73 116.93(17) . . . . ? C54 Ru2 Fe2 C73 -166.44(15) . . . . ? C53 Ru2 Fe2 C73 153.06(15) . . . . ? C81 Ru2 Fe2 C73 54.5(2) . . . . ? C84 Ru2 Fe2 C73 -24.06(16) . . . . ? C80 Ru2 Fe2 C73 18.58(16) . . . . ? C83 Ru2 Fe2 C73 -62.13(19) . . . . ? C51 Fe2 C52 C53 63.2(3) . . . . ? C55 Fe2 C52 C53 -19.5(2) . . . . ? C71 Fe2 C52 C53 149.5(5) . . . . ? C70 Fe2 C52 C53 150.1(3) . . . . ? C74 Fe2 C52 C53 -176.4(3) . . . . ? C72 Fe2 C52 C53 -118.3(3) . . . . ? C73 Fe2 C52 C53 -138.2(2) . . . . ? Ru2 Fe2 C52 C53 -66.3(2) . . . . ? C51 Fe2 C52 C56 -97.8(3) . . . . ? C55 Fe2 C52 C56 179.6(3) . . . . ? C71 Fe2 C52 C56 -11.4(7) . . . . ? C70 Fe2 C52 C56 -10.8(4) . . . . ? C74 Fe2 C52 C56 22.7(3) . . . . ? C72 Fe2 C52 C56 80.8(4) . . . . ? C73 Fe2 C52 C56 60.9(3) . . . . ? Ru2 Fe2 C52 C56 132.8(3) . . . . ? C51 Fe2 C52 Ru2 129.45(16) . . . . ? C55 Fe2 C52 Ru2 46.81(11) . . . . ? C71 Fe2 C52 Ru2 -144.2(5) . . . . ? C70 Fe2 C52 Ru2 -143.56(17) . . . . ? C74 Fe2 C52 Ru2 -110.12(14) . . . . ? C72 Fe2 C52 Ru2 -52.0(3) . . . . ? C73 Fe2 C52 Ru2 -71.86(15) . . . . ? C55 Ru2 C52 C53 71.9(2) . . . . ? C54 Ru2 C52 C53 31.7(2) . . . . ? C82 Ru2 C52 C53 -59.0(3) . . . . ? C81 Ru2 C52 C53 -94.9(2) . . . . ? C84 Ru2 C52 C53 -168.3(2) . . . . ? C80 Ru2 C52 C53 -135.3(2) . . . . ? Fe2 Ru2 C52 C53 116.3(2) . . . . ? C55 Ru2 C52 C56 -172.6(4) . . . . ? C54 Ru2 C52 C56 147.3(4) . . . . ? C53 Ru2 C52 C56 115.5(4) . . . . ? C82 Ru2 C52 C56 56.5(4) . . . . ? C81 Ru2 C52 C56 20.7(4) . . . . ? C84 Ru2 C52 C56 -52.7(4) . . . . ? C80 Ru2 C52 C56 -19.7(4) . . . . ? Fe2 Ru2 C52 C56 -128.2(4) . . . . ? C55 Ru2 C52 Fe2 -44.45(12) . . . . ? C54 Ru2 C52 Fe2 -84.56(13) . . . . ? C53 Ru2 C52 Fe2 -116.3(2) . . . . ? C82 Ru2 C52 Fe2 -175.36(16) . . . . ? C81 Ru2 C52 Fe2 148.82(13) . . . . ? C84 Ru2 C52 Fe2 75.4(2) . . . . ? C80 Ru2 C52 Fe2 108.44(14) . . . . ? C56 C52 C53 C54 178.3(3) . . . . ? Fe2 C52 C53 C54 16.4(4) . . . . ? Ru2 C52 C53 C54 -55.0(3) . . . . ? C56 C52 C53 Ru2 -126.7(3) . . . . ? Fe2 C52 C53 Ru2 71.43(17) . . . . ? C55 Ru2 C53 C54 32.5(2) . . . . ? C52 Ru2 C53 C54 128.1(3) . . . . ? C82 Ru2 C53 C54 -90.7(2) . . . . ? C81 Ru2 C53 C54 -131.1(2) . . . . ? C80 Ru2 C53 C54 -162.2(2) . . . . ? C83 Ru2 C53 C54 -60.1(3) . . . . ? Fe2 Ru2 C53 C54 83.57(19) . . . . ? C55 Ru2 C53 C52 -95.6(2) . . . . ? C54 Ru2 C53 C52 -128.1(3) . . . . ? C82 Ru2 C53 C52 141.2(2) . . . . ? C81 Ru2 C53 C52 100.8(2) . . . . ? C80 Ru2 C53 C52 69.7(3) . . . . ? C83 Ru2 C53 C52 171.8(2) . . . . ? Fe2 Ru2 C53 C52 -44.53(18) . . . . ? C52 C53 C54 C55 -0.6(5) . . . . ? Ru2 C53 C54 C55 -55.1(3) . . . . ? C52 C53 C54 Ru2 54.5(3) . . . . ? C55 Ru2 C54 C53 -127.5(3) . . . . ? C52 Ru2 C54 C53 -31.9(2) . . . . ? C82 Ru2 C54 C53 102.6(2) . . . . ? C81 Ru2 C54 C53 69.1(3) . . . . ? C84 Ru2 C54 C53 168.3(2) . . . . ? C80 Ru2 C54 C53 76.3(7) . . . . ? C83 Ru2 C54 C53 142.0(2) . . . . ? Fe2 Ru2 C54 C53 -83.01(19) . . . . ? C52 Ru2 C54 C55 95.6(2) . . . . ? C53 Ru2 C54 C55 127.5(3) . . . . ? C82 Ru2 C54 C55 -129.9(2) . . . . ? C81 Ru2 C54 C55 -163.3(2) . . . . ? C84 Ru2 C54 C55 -64.2(3) . . . . ? C80 Ru2 C54 C55 -156.2(6) . . . . ? C83 Ru2 C54 C55 -90.5(2) . . . . ? Fe2 Ru2 C54 C55 44.52(18) . . . . ? C53 C54 C55 C59 -176.5(3) . . . . ? Ru2 C54 C55 C59 127.3(3) . . . . ? C53 C54 C55 Fe2 -15.5(4) . . . . ? Ru2 C54 C55 Fe2 -71.64(16) . . . . ? C53 C54 C55 Ru2 56.1(3) . . . . ? C51 Fe2 C55 C54 -63.9(3) . . . . ? C52 Fe2 C55 C54 19.1(2) . . . . ? C71 Fe2 C55 C54 -156.9(3) . . . . ? C70 Fe2 C55 C54 -140.6(4) . . . . ? C74 Fe2 C55 C54 116.4(4) . . . . ? C72 Fe2 C55 C54 165.0(3) . . . . ? C73 Fe2 C55 C54 128.0(2) . . . . ? Ru2 Fe2 C55 C54 66.1(2) . . . . ? C51 Fe2 C55 C59 95.5(3) . . . . ? C52 Fe2 C55 C59 178.5(3) . . . . ? C71 Fe2 C55 C59 2.5(4) . . . . ? C70 Fe2 C55 C59 18.8(6) . . . . ? C74 Fe2 C55 C59 -84.2(5) . . . . ? C72 Fe2 C55 C59 -35.6(3) . . . . ? C73 Fe2 C55 C59 -72.6(3) . . . . ? Ru2 Fe2 C55 C59 -134.5(3) . . . . ? C51 Fe2 C55 Ru2 -129.96(16) . . . . ? C52 Fe2 C55 Ru2 -46.99(12) . . . . ? C71 Fe2 C55 Ru2 137.0(2) . . . . ? C70 Fe2 C55 Ru2 153.4(4) . . . . ? C74 Fe2 C55 Ru2 50.4(4) . . . . ? C72 Fe2 C55 Ru2 98.98(19) . . . . ? C73 Fe2 C55 Ru2 61.91(18) . . . . ? C52 Ru2 C55 C54 -71.6(2) . . . . ? C53 Ru2 C55 C54 -32.0(2) . . . . ? C82 Ru2 C55 C54 67.8(2) . . . . ? C81 Ru2 C55 C54 55.0(6) . . . . ? C84 Ru2 C55 C54 143.6(2) . . . . ? C80 Ru2 C55 C54 169.4(3) . . . . ? C83 Ru2 C55 C54 104.7(2) . . . . ? Fe2 Ru2 C55 C54 -116.1(2) . . . . ? C52 Ru2 C55 C59 175.0(3) . . . . ? C54 Ru2 C55 C59 -113.4(4) . . . . ? C53 Ru2 C55 C59 -145.4(3) . . . . ? C82 Ru2 C55 C59 -45.5(4) . . . . ? C81 Ru2 C55 C59 -58.3(6) . . . . ? C84 Ru2 C55 C59 30.2(4) . . . . ? C80 Ru2 C55 C59 56.1(5) . . . . ? C83 Ru2 C55 C59 -8.7(3) . . . . ? Fe2 Ru2 C55 C59 130.5(4) . . . . ? C52 Ru2 C55 Fe2 44.49(12) . . . . ? C54 Ru2 C55 Fe2 116.1(2) . . . . ? C53 Ru2 C55 Fe2 84.13(13) . . . . ? C82 Ru2 C55 Fe2 -176.04(13) . . . . ? C81 Ru2 C55 Fe2 171.2(4) . . . . ? C84 Ru2 C55 Fe2 -100.28(14) . . . . ? C80 Ru2 C55 Fe2 -74.5(3) . . . . ? C83 Ru2 C55 Fe2 -139.22(12) . . . . ? C53 C52 C56 O90 133.8(4) . . . . ? Fe2 C52 C56 O90 -66.9(4) . . . . ? Ru2 C52 C56 O90 41.8(5) . . . . ? C53 C52 C56 C57 -108.0(4) . . . . ? Fe2 C52 C56 C57 51.2(4) . . . . ? Ru2 C52 C56 C57 159.9(3) . . . . ? C53 C52 C56 C58 14.8(5) . . . . ? Fe2 C52 C56 C58 174.0(3) . . . . ? Ru2 C52 C56 C58 -77.2(4) . . . . ? C54 C55 C59 O91 -137.6(3) . . . . ? Fe2 C55 C59 O91 64.5(4) . . . . ? Ru2 C55 C59 O91 -46.9(4) . . . . ? C54 C55 C59 C61 -18.3(5) . . . . ? Fe2 C55 C59 C61 -176.2(3) . . . . ? Ru2 C55 C59 C61 72.3(4) . . . . ? C54 C55 C59 C60 103.4(4) . . . . ? Fe2 C55 C59 C60 -54.5(4) . . . . ? Ru2 C55 C59 C60 -166.0(3) . . . . ? C51 Fe2 C70 C74 143.7(3) . . . . ? C55 Fe2 C70 C74 -141.9(4) . . . . ? C52 Fe2 C70 C74 62.1(4) . . . . ? C71 Fe2 C70 C74 -118.3(5) . . . . ? C72 Fe2 C70 C74 -80.0(3) . . . . ? C73 Fe2 C70 C74 -36.7(3) . . . . ? Ru2 Fe2 C70 C74 -6.3(6) . . . . ? C51 Fe2 C70 C71 -98.1(4) . . . . ? C55 Fe2 C70 C71 -23.6(6) . . . . ? C52 Fe2 C70 C71 -179.7(3) . . . . ? C74 Fe2 C70 C71 118.3(5) . . . . ? C72 Fe2 C70 C71 38.2(3) . . . . ? C73 Fe2 C70 C71 81.6(3) . . . . ? Ru2 Fe2 C70 C71 111.9(5) . . . . ? C74 C70 C71 C72 -0.5(5) . . . . ? Fe2 C70 C71 C72 -62.4(3) . . . . ? C74 C70 C71 Fe2 61.9(3) . . . . ? C51 Fe2 C71 C70 84.8(3) . . . . ? C55 Fe2 C71 C70 168.6(3) . . . . ? C52 Fe2 C71 C70 0.9(8) . . . . ? C74 Fe2 C71 C70 -36.9(3) . . . . ? C72 Fe2 C71 C70 -117.0(4) . . . . ? C73 Fe2 C71 C70 -79.3(3) . . . . ? Ru2 Fe2 C71 C70 -130.2(4) . . . . ? C51 Fe2 C71 C72 -158.2(3) . . . . ? C55 Fe2 C71 C72 -74.3(3) . . . . ? C52 Fe2 C71 C72 117.9(6) . . . . ? C70 Fe2 C71 C72 117.0(4) . . . . ? C74 Fe2 C71 C72 80.1(3) . . . . ? C73 Fe2 C71 C72 37.7(3) . . . . ? Ru2 Fe2 C71 C72 -13.2(5) . . . . ? C70 C71 C72 C73 0.7(5) . . . . ? Fe2 C71 C72 C73 -61.2(3) . . . . ? C70 C71 C72 Fe2 61.9(3) . . . . ? C51 Fe2 C72 C71 29.6(4) . . . . ? C55 Fe2 C72 C71 118.6(3) . . . . ? C52 Fe2 C72 C71 -148.5(4) . . . . ? C70 Fe2 C72 C71 -38.1(3) . . . . ? C74 Fe2 C72 C71 -80.3(3) . . . . ? C73 Fe2 C72 C71 -118.0(4) . . . . ? Ru2 Fe2 C72 C71 171.7(3) . . . . ? C51 Fe2 C72 C73 147.6(3) . . . . ? C55 Fe2 C72 C73 -123.4(3) . . . . ? C52 Fe2 C72 C73 -30.5(4) . . . . ? C71 Fe2 C72 C73 118.0(4) . . . . ? C70 Fe2 C72 C73 79.8(3) . . . . ? C74 Fe2 C72 C73 37.7(2) . . . . ? Ru2 Fe2 C72 C73 -70.3(3) . . . . ? C71 C72 C73 C74 -0.7(5) . . . . ? Fe2 C72 C73 C74 -61.1(3) . . . . ? C71 C72 C73 Fe2 60.4(3) . . . . ? C51 Fe2 C73 C74 37.3(6) . . . . ? C55 Fe2 C73 C74 -172.8(3) . . . . ? C52 Fe2 C73 C74 -80.4(3) . . . . ? C71 Fe2 C73 C74 79.4(3) . . . . ? C70 Fe2 C73 C74 36.4(3) . . . . ? C72 Fe2 C73 C74 117.1(4) . . . . ? Ru2 Fe2 C73 C74 -128.9(3) . . . . ? C51 Fe2 C73 C72 -79.8(5) . . . . ? C55 Fe2 C73 C72 70.1(3) . . . . ? C52 Fe2 C73 C72 162.5(3) . . . . ? C71 Fe2 C73 C72 -37.7(3) . . . . ? C70 Fe2 C73 C72 -80.7(3) . . . . ? C74 Fe2 C73 C72 -117.1(4) . . . . ? Ru2 Fe2 C73 C72 114.0(3) . . . . ? C71 C70 C74 C73 0.0(5) . . . . ? Fe2 C70 C74 C73 61.1(3) . . . . ? C71 C70 C74 Fe2 -61.1(3) . . . . ? C72 C73 C74 C70 0.4(5) . . . . ? Fe2 C73 C74 C70 -60.5(3) . . . . ? C72 C73 C74 Fe2 60.9(3) . . . . ? C51 Fe2 C74 C70 -43.8(4) . . . . ? C55 Fe2 C74 C70 135.8(5) . . . . ? C52 Fe2 C74 C70 -130.5(3) . . . . ? C71 Fe2 C74 C70 37.7(4) . . . . ? C72 Fe2 C74 C70 81.1(4) . . . . ? C73 Fe2 C74 C70 119.5(4) . . . . ? Ru2 Fe2 C74 C70 176.6(3) . . . . ? C51 Fe2 C74 C73 -163.3(3) . . . . ? C55 Fe2 C74 C73 16.4(6) . . . . ? C52 Fe2 C74 C73 110.1(3) . . . . ? C71 Fe2 C74 C73 -81.7(3) . . . . ? C70 Fe2 C74 C73 -119.5(4) . . . . ? C72 Fe2 C74 C73 -38.4(3) . . . . ? Ru2 Fe2 C74 C73 57.1(3) . . . . ? C55 Ru2 C80 C81 -156.3(3) . . . . ? C52 Ru2 C80 C81 94.0(3) . . . . ? C54 Ru2 C80 C81 -9.0(8) . . . . ? C53 Ru2 C80 C81 53.6(3) . . . . ? C82 Ru2 C80 C81 -37.6(2) . . . . ? C84 Ru2 C80 C81 -117.5(3) . . . . ? C83 Ru2 C80 C81 -80.2(3) . . . . ? Fe2 Ru2 C80 C81 148.2(2) . . . . ? C55 Ru2 C80 C84 -38.8(4) . . . . ? C52 Ru2 C80 C84 -148.5(2) . . . . ? C54 Ru2 C80 C84 108.5(6) . . . . ? C53 Ru2 C80 C84 171.1(2) . . . . ? C82 Ru2 C80 C84 79.9(2) . . . . ? C81 Ru2 C80 C84 117.5(3) . . . . ? C83 Ru2 C80 C84 37.3(2) . . . . ? Fe2 Ru2 C80 C84 -94.3(2) . . . . ? C55 Ru2 C80 C85 81.9(5) . . . . ? C52 Ru2 C80 C85 -27.8(4) . . . . ? C54 Ru2 C80 C85 -130.7(6) . . . . ? C53 Ru2 C80 C85 -68.1(4) . . . . ? C82 Ru2 C80 C85 -159.4(4) . . . . ? C81 Ru2 C80 C85 -121.7(5) . . . . ? C84 Ru2 C80 C85 120.8(5) . . . . ? C83 Ru2 C80 C85 158.1(4) . . . . ? Fe2 Ru2 C80 C85 26.5(4) . . . . ? C84 C80 C81 C82 -0.7(4) . . . . ? C85 C80 C81 C82 -168.1(4) . . . . ? Ru2 C80 C81 C82 61.1(3) . . . . ? C84 C80 C81 C86 171.6(4) . . . . ? C85 C80 C81 C86 4.2(6) . . . . ? Ru2 C80 C81 C86 -126.6(4) . . . . ? C84 C80 C81 Ru2 -61.8(2) . . . . ? C85 C80 C81 Ru2 130.7(4) . . . . ? C55 Ru2 C81 C80 134.5(5) . . . . ? C52 Ru2 C81 C80 -103.0(2) . . . . ? C54 Ru2 C81 C80 177.5(2) . . . . ? C53 Ru2 C81 C80 -144.4(2) . . . . ? C82 Ru2 C81 C80 117.8(3) . . . . ? C84 Ru2 C81 C80 37.7(2) . . . . ? C83 Ru2 C81 C80 79.7(2) . . . . ? Fe2 Ru2 C81 C80 -57.7(3) . . . . ? C55 Ru2 C81 C82 16.7(6) . . . . ? C52 Ru2 C81 C82 139.2(2) . . . . ? C54 Ru2 C81 C82 59.7(3) . . . . ? C53 Ru2 C81 C82 97.8(2) . . . . ? C84 Ru2 C81 C82 -80.0(2) . . . . ? C80 Ru2 C81 C82 -117.8(3) . . . . ? C83 Ru2 C81 C82 -38.0(2) . . . . ? Fe2 Ru2 C81 C82 -175.47(16) . . . . ? C55 Ru2 C81 C86 -103.6(6) . . . . ? C52 Ru2 C81 C86 18.9(5) . . . . ? C54 Ru2 C81 C86 -60.6(5) . . . . ? C53 Ru2 C81 C86 -22.5(5) . . . . ? C82 Ru2 C81 C86 -120.3(5) . . . . ? C84 Ru2 C81 C86 159.6(5) . . . . ? C80 Ru2 C81 C86 121.9(5) . . . . ? C83 Ru2 C81 C86 -158.4(5) . . . . ? Fe2 Ru2 C81 C86 64.2(5) . . . . ? C80 C81 C82 C83 2.1(4) . . . . ? C86 C81 C82 C83 -170.2(4) . . . . ? Ru2 C81 C82 C83 64.5(3) . . . . ? C80 C81 C82 C87 178.0(3) . . . . ? C86 C81 C82 C87 5.8(6) . . . . ? Ru2 C81 C82 C87 -119.5(4) . . . . ? C80 C81 C82 Ru2 -62.4(3) . . . . ? C86 C81 C82 Ru2 125.3(4) . . . . ? C55 Ru2 C82 C83 69.3(3) . . . . ? C52 Ru2 C82 C83 -178.2(2) . . . . ? C54 Ru2 C82 C83 106.7(2) . . . . ? C53 Ru2 C82 C83 147.0(2) . . . . ? C81 Ru2 C82 C83 -116.2(3) . . . . ? C84 Ru2 C82 C83 -36.7(2) . . . . ? C80 Ru2 C82 C83 -79.4(2) . . . . ? C55 Ru2 C82 C81 -174.5(2) . . . . ? C52 Ru2 C82 C81 -62.0(3) . . . . ? C54 Ru2 C82 C81 -137.1(2) . . . . ? C53 Ru2 C82 C81 -96.8(2) . . . . ? C84 Ru2 C82 C81 79.5(2) . . . . ? C80 Ru2 C82 C81 36.8(2) . . . . ? C83 Ru2 C82 C81 116.2(3) . . . . ? C55 Ru2 C82 C87 -53.7(4) . . . . ? C52 Ru2 C82 C87 58.8(5) . . . . ? C54 Ru2 C82 C87 -16.2(4) . . . . ? C53 Ru2 C82 C87 24.0(4) . . . . ? C81 Ru2 C82 C87 120.9(5) . . . . ? C84 Ru2 C82 C87 -159.7(4) . . . . ? C80 Ru2 C82 C87 157.6(4) . . . . ? C83 Ru2 C82 C87 -123.0(5) . . . . ? C81 C82 C83 C84 -2.6(4) . . . . ? C87 C82 C83 C84 -178.5(3) . . . . ? Ru2 C82 C83 C84 61.3(3) . . . . ? C81 C82 C83 C88 168.8(3) . . . . ? C87 C82 C83 C88 -7.1(6) . . . . ? Ru2 C82 C83 C88 -127.3(4) . . . . ? C81 C82 C83 Ru2 -63.9(3) . . . . ? C87 C82 C83 Ru2 120.1(4) . . . . ? C55 Ru2 C83 C84 113.3(2) . . . . ? C54 Ru2 C83 C84 154.7(2) . . . . ? C53 Ru2 C83 C84 -169.5(2) . . . . ? C82 Ru2 C83 C84 -118.2(3) . . . . ? C81 Ru2 C83 C84 -79.9(2) . . . . ? C80 Ru2 C83 C84 -38.0(2) . . . . ? Fe2 Ru2 C83 C84 67.2(3) . . . . ? C55 Ru2 C83 C82 -128.5(2) . . . . ? C54 Ru2 C83 C82 -87.1(3) . . . . ? C53 Ru2 C83 C82 -51.3(3) . . . . ? C81 Ru2 C83 C82 38.3(2) . . . . ? C84 Ru2 C83 C82 118.2(3) . . . . ? C80 Ru2 C83 C82 80.2(2) . . . . ? Fe2 Ru2 C83 C82 -174.66(18) . . . . ? C55 Ru2 C83 C88 -7.2(4) . . . . ? C54 Ru2 C83 C88 34.2(4) . . . . ? C53 Ru2 C83 C88 70.0(4) . . . . ? C82 Ru2 C83 C88 121.3(5) . . . . ? C81 Ru2 C83 C88 159.6(4) . . . . ? C84 Ru2 C83 C88 -120.5(5) . . . . ? C80 Ru2 C83 C88 -158.5(4) . . . . ? Fe2 Ru2 C83 C88 -53.3(4) . . . . ? C82 C83 C84 C80 2.2(4) . . . . ? C88 C83 C84 C80 -169.4(3) . . . . ? Ru2 C83 C84 C80 62.4(2) . . . . ? C82 C83 C84 C89 171.8(3) . . . . ? C88 C83 C84 C89 0.2(6) . . . . ? Ru2 C83 C84 C89 -128.0(3) . . . . ? C82 C83 C84 Ru2 -60.2(2) . . . . ? C88 C83 C84 Ru2 128.2(4) . . . . ? C81 C80 C84 C83 -0.9(4) . . . . ? C85 C80 C84 C83 166.6(4) . . . . ? Ru2 C80 C84 C83 -62.7(2) . . . . ? C81 C80 C84 C89 -170.3(3) . . . . ? C85 C80 C84 C89 -2.7(6) . . . . ? Ru2 C80 C84 C89 128.0(4) . . . . ? C81 C80 C84 Ru2 61.8(3) . . . . ? C85 C80 C84 Ru2 -130.7(4) . . . . ? C55 Ru2 C84 C83 -82.6(2) . . . . ? C52 Ru2 C84 C83 170.6(2) . . . . ? C54 Ru2 C84 C83 -42.6(3) . . . . ? C82 Ru2 C84 C83 37.2(2) . . . . ? C81 Ru2 C84 C83 80.0(2) . . . . ? C80 Ru2 C84 C83 117.0(3) . . . . ? Fe2 Ru2 C84 C83 -136.63(19) . . . . ? C55 Ru2 C84 C80 160.4(2) . . . . ? C52 Ru2 C84 C80 53.6(3) . . . . ? C54 Ru2 C84 C80 -159.5(2) . . . . ? C82 Ru2 C84 C80 -79.8(2) . . . . ? C81 Ru2 C84 C80 -36.9(2) . . . . ? C83 Ru2 C84 C80 -117.0(3) . . . . ? Fe2 Ru2 C84 C80 106.4(2) . . . . ? C55 Ru2 C84 C89 37.7(4) . . . . ? C52 Ru2 C84 C89 -69.1(4) . . . . ? C54 Ru2 C84 C89 77.7(4) . . . . ? C82 Ru2 C84 C89 157.5(4) . . . . ? C81 Ru2 C84 C89 -159.7(4) . . . . ? C80 Ru2 C84 C89 -122.7(4) . . . . ? C83 Ru2 C84 C89 120.3(4) . . . . ? Fe2 Ru2 C84 C89 -16.3(4) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.665 _refine_diff_density_min -0.869 _refine_diff_density_rms 0.104 #===END data_17 _database_code_depnum_ccdc_archive 'CCDC 250408' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C30 H30 Fe O Ru' _chemical_formula_sum 'C30 H30 Fe O Ru' _chemical_formula_weight 563.46 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.582(2) _cell_length_b 15.326(6) _cell_length_c 16.814(5) _cell_angle_alpha 96.657(13) _cell_angle_beta 90.07(2) _cell_angle_gamma 93.581(12) _cell_volume 2447.7(13) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 8192 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 1.529 _exptl_crystal_density_method none _exptl_crystal_F_000 1152 _exptl_absorpt_coefficient_mu 1.230 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.660 _exptl_absorpt_correction_T_max 0.880 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD Area Detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.192 _diffrn_standards_decay_% 0 _diffrn_reflns_number 25363 _diffrn_reflns_av_R_equivalents 0.0741 _diffrn_reflns_av_sigmaI/netI 0.1231 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 27.62 _reflns_number_total 11032 _reflns_number_gt 6594 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker-AXS, 1996)' _computing_cell_refinement 'SAINT (Bruker-AXS, 1996)' _computing_data_reduction 'SAINT and SHELXTL (Bruker-AXS, 1996)' _computing_structure_solution 'SHELXTL (Bruker-AXS, 1996)' _computing_structure_refinement 'SHELXTL (Bruker-AXS, 1996)' _computing_molecular_graphics 'SHELXTL (Bruker-AXS, 1996)' _computing_publication_material 'SHELXTL (Bruker-AXS, 1996)' _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^)+(0.0159P)^2^] 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_number_reflns 11032 _refine_ls_number_parameters 605 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1025 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.0744 _refine_ls_wR_factor_gt 0.0622 _refine_ls_goodness_of_fit_ref 0.903 _refine_ls_restrained_S_all 0.903 _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 Ru1 Ru 0.15762(4) 0.24413(2) 0.491922(19) 0.01924(9) Uani 1 1 d . . . Ru2 Ru 0.71057(4) 0.21606(2) 0.984670(19) 0.02046(9) Uani 1 1 d . . . Fe3 Fe -0.09182(6) 0.24081(4) 0.47586(3) 0.02295(16) Uani 1 1 d . . . Fe4 Fe 0.53675(6) 0.13099(4) 0.90197(3) 0.01896(15) Uani 1 1 d . . . C1 C 0.0459(4) 0.2333(3) 0.3935(2) 0.0221(10) Uani 1 1 d . . . C2 C 0.0091(4) 0.2980(3) 0.5721(2) 0.0227(10) Uani 1 1 d . . . C3 C 0.0035(4) 0.2117(3) 0.5738(2) 0.0224(10) Uani 1 1 d . . . C4 C -0.0228(4) 0.1464(3) 0.6304(2) 0.0241(10) Uani 1 1 d . . . C5 C -0.0885(5) 0.1716(3) 0.7021(2) 0.0358(12) Uani 1 1 d . . . H5A H -0.1171 0.2300 0.7134 0.043 Uiso 1 1 calc R . . C6 C -0.1128(5) 0.1119(3) 0.7574(3) 0.0446(14) Uani 1 1 d . . . H6A H -0.1577 0.1294 0.8065 0.054 Uiso 1 1 calc R . . C7 C -0.0718(5) 0.0274(4) 0.7410(3) 0.0435(14) Uani 1 1 d . . . H7A H -0.0872 -0.0131 0.7792 0.052 Uiso 1 1 calc R . . C8 C -0.0094(5) 0.0016(3) 0.6704(3) 0.0459(14) Uani 1 1 d . . . H8A H 0.0184 -0.0569 0.6593 0.055 Uiso 1 1 calc R . . C9 C 0.0138(5) 0.0607(3) 0.6144(3) 0.0349(12) Uani 1 1 d . . . H9A H 0.0552 0.0418 0.5646 0.042 Uiso 1 1 calc R . . C10 C 0.0108(5) 0.3814(3) 0.6238(2) 0.0247(10) Uani 1 1 d . . . C11 C -0.0302(5) 0.4568(3) 0.5935(3) 0.0361(12) Uani 1 1 d . . . H11I H -0.0624 0.4529 0.5397 0.043 Uiso 1 1 calc R . . C12 C -0.0249(5) 0.5364(3) 0.6400(3) 0.0484(14) Uani 1 1 d . . . H12B H -0.0551 0.5869 0.6187 0.058 Uiso 1 1 calc R . . C13 C 0.0242(5) 0.5432(4) 0.7174(4) 0.0559(17) Uani 1 1 d . . . H13D H 0.0304 0.5987 0.7492 0.067 Uiso 1 1 calc R . . C14 C 0.0647(5) 0.4687(4) 0.7491(3) 0.0450(14) Uani 1 1 d . . . H14A H 0.0976 0.4732 0.8029 0.054 Uiso 1 1 calc R . . C15 C 0.0573(5) 0.3890(3) 0.7029(3) 0.0323(11) Uani 1 1 d . . . H15A H 0.0841 0.3383 0.7251 0.039 Uiso 1 1 calc R . . C16 C -0.2891(5) 0.1951(4) 0.5088(3) 0.0500(15) Uani 1 1 d . . . H16A H -0.3108 0.1613 0.5552 0.060 Uiso 1 1 calc R . . C17 C -0.2606(5) 0.1592(4) 0.4318(4) 0.0485(14) Uani 1 1 d . . . H17A H -0.2591 0.0951 0.4125 0.058 Uiso 1 1 calc R . . C18 C -0.2406(5) 0.2278(4) 0.3853(3) 0.0462(15) Uani 1 1 d . . . H18A H -0.2208 0.2215 0.3266 0.055 Uiso 1 1 calc R . . C19 C -0.2532(5) 0.3067(4) 0.4335(4) 0.0526(16) Uani 1 1 d . . . H19A H -0.2453 0.3668 0.4157 0.063 Uiso 1 1 calc R . . C20 C -0.2839(5) 0.2867(4) 0.5104(3) 0.0554(17) Uani 1 1 d . . . H20A H -0.3017 0.3300 0.5580 0.066 Uiso 1 1 calc R . . C21 C 0.3470(4) 0.1730(3) 0.5081(3) 0.0260(10) Uani 1 1 d . . . C22 C 0.3523(4) 0.2001(3) 0.4303(2) 0.0277(11) Uani 1 1 d . . . C23 C 0.3573(4) 0.2926(3) 0.4375(2) 0.0238(10) Uani 1 1 d . . . C24 C 0.3535(4) 0.3246(3) 0.5199(2) 0.0250(11) Uani 1 1 d . . . C25 C 0.3517(4) 0.2501(3) 0.5648(2) 0.0215(10) Uani 1 1 d . . . C26 C 0.3568(5) 0.0803(3) 0.5291(3) 0.0469(14) Uani 1 1 d . . . H26A H 0.4553 0.0669 0.5315 0.070 Uiso 1 1 calc R . . H26B H 0.3079 0.0388 0.4881 0.070 Uiso 1 1 calc R . . H26C H 0.3136 0.0752 0.5813 0.070 Uiso 1 1 calc R . . C27 C 0.3610(5) 0.1398(3) 0.3535(3) 0.0498(15) Uani 1 1 d . . . H27A H 0.4593 0.1345 0.3387 0.075 Uiso 1 1 calc R . . H27B H 0.3113 0.1641 0.3109 0.075 Uiso 1 1 calc R . . H27C H 0.3180 0.0816 0.3607 0.075 Uiso 1 1 calc R . . C28 C 0.3721(5) 0.3485(3) 0.3701(2) 0.0436(14) Uani 1 1 d . . . H28A H 0.4714 0.3589 0.3580 0.065 Uiso 1 1 calc R . . H28B H 0.3313 0.4050 0.3856 0.065 Uiso 1 1 calc R . . H28C H 0.3233 0.3183 0.3225 0.065 Uiso 1 1 calc R . . C29 C 0.3644(5) 0.4193(3) 0.5553(3) 0.0387(13) Uani 1 1 d . . . H29A H 0.4631 0.4389 0.5641 0.058 Uiso 1 1 calc R . . H29B H 0.3151 0.4255 0.6064 0.058 Uiso 1 1 calc R . . H29C H 0.3222 0.4553 0.5184 0.058 Uiso 1 1 calc R . . C30 C 0.3562(5) 0.2530(3) 0.6537(2) 0.0356(12) Uani 1 1 d . . . H30A H 0.4532 0.2504 0.6715 0.053 Uiso 1 1 calc R . . H30B H 0.2996 0.2027 0.6699 0.053 Uiso 1 1 calc R . . H30C H 0.3188 0.3078 0.6781 0.053 Uiso 1 1 calc R . . C101 C 0.7080(4) 0.0919(3) 0.9414(2) 0.0230(10) Uani 1 1 d . . . C102 C 0.4954(4) 0.2359(3) 0.9768(2) 0.0193(10) Uani 1 1 d . . . C103 C 0.5600(4) 0.2609(3) 0.9116(2) 0.0194(10) Uani 1 1 d . . . C104 C 0.5578(4) 0.3272(3) 0.8553(2) 0.0198(9) Uani 1 1 d . . . C105 C 0.4443(5) 0.3794(3) 0.8499(2) 0.0260(11) Uani 1 1 d . . . H10A H 0.3645 0.3716 0.8824 0.031 Uiso 1 1 calc R . . C106 C 0.4482(5) 0.4423(3) 0.7970(2) 0.0346(12) Uani 1 1 d . . . H10B H 0.3700 0.4767 0.7924 0.041 Uiso 1 1 calc R . . C107 C 0.5641(5) 0.4555(3) 0.7513(3) 0.0353(12) Uani 1 1 d . . . H10C H 0.5679 0.5008 0.7172 0.042 Uiso 1 1 calc R . . C108 C 0.6754(5) 0.4031(3) 0.7545(2) 0.0347(12) Uani 1 1 d . . . H10D H 0.7544 0.4108 0.7214 0.042 Uiso 1 1 calc R . . C109 C 0.6711(5) 0.3390(3) 0.8065(2) 0.0296(11) Uani 1 1 d . . . H10E H 0.7474 0.3026 0.8084 0.035 Uiso 1 1 calc R . . C110 C 0.3962(4) 0.2603(3) 1.0397(2) 0.0199(10) Uani 1 1 d . . . C111 C 0.3512(4) 0.3460(3) 1.0526(2) 0.0280(11) Uani 1 1 d . . . H11A H 0.3849 0.3893 1.0200 0.034 Uiso 1 1 calc R . . C112 C 0.2566(5) 0.3675(3) 1.1138(3) 0.0390(13) Uani 1 1 d . . . H11B H 0.2251 0.4254 1.1225 0.047 Uiso 1 1 calc R . . C113 C 0.2089(5) 0.3051(4) 1.1616(3) 0.0414(13) Uani 1 1 d . . . H11C H 0.1450 0.3200 1.2034 0.050 Uiso 1 1 calc R . . C114 C 0.2538(5) 0.2209(4) 1.1488(2) 0.0370(13) Uani 1 1 d . . . H11D H 0.2200 0.1779 1.1817 0.044 Uiso 1 1 calc R . . C115 C 0.3466(4) 0.1990(3) 1.0893(2) 0.0260(11) Uani 1 1 d . . . H11E H 0.3777 0.1410 1.0817 0.031 Uiso 1 1 calc R . . C116 C 0.4799(5) 0.0891(3) 0.7845(2) 0.0316(12) Uani 1 1 d . . . H11F H 0.5201 0.1125 0.7357 0.038 Uiso 1 1 calc R . . C117 C 0.3630(5) 0.1193(3) 0.8279(3) 0.0331(12) Uani 1 1 d . . . H11G H 0.3061 0.1687 0.8156 0.040 Uiso 1 1 calc R . . C118 C 0.3384(5) 0.0668(3) 0.8914(3) 0.0292(11) Uani 1 1 d . . . H11H H 0.2620 0.0729 0.9317 0.035 Uiso 1 1 calc R . . C119 C 0.4395(5) 0.0044(3) 0.8871(2) 0.0258(11) Uani 1 1 d . . . H11J H 0.4483 -0.0417 0.9240 0.031 Uiso 1 1 calc R . . C120 C 0.5270(5) 0.0180(3) 0.8215(2) 0.0283(11) Uani 1 1 d . . . H12A H 0.6080 -0.0173 0.8038 0.034 Uiso 1 1 calc R . . C122 C 0.9333(5) 0.2195(3) 1.0189(3) 0.0339(12) Uani 1 1 d . . . C123 C 0.8529(5) 0.2118(3) 1.0896(2) 0.0282(11) Uani 1 1 d . . . C124 C 0.7734(5) 0.2870(3) 1.1023(2) 0.0276(11) Uani 1 1 d . . . C125 C 0.8078(5) 0.3418(3) 1.0414(2) 0.0289(11) Uani 1 1 d . . . C121 C 0.9047(5) 0.2997(3) 0.9895(3) 0.0337(12) Uani 1 1 d . . . C126 C 0.9838(5) 0.3388(4) 0.9230(3) 0.0603(18) Uani 1 1 d . . . H12C H 1.0722 0.3680 0.9441 0.090 Uiso 1 1 calc R . . H12D H 0.9274 0.3818 0.9012 0.090 Uiso 1 1 calc R . . H12E H 1.0031 0.2919 0.8804 0.090 Uiso 1 1 calc R . . C127 C 1.0353(5) 0.1566(4) 0.9832(3) 0.0537(16) Uani 1 1 d . . . H12F H 1.1307 0.1807 0.9963 0.081 Uiso 1 1 calc R . . H12G H 1.0228 0.1475 0.9249 0.081 Uiso 1 1 calc R . . H12H H 1.0193 0.1002 1.0049 0.081 Uiso 1 1 calc R . . C128 C 0.8560(5) 0.1403(3) 1.1425(3) 0.0426(13) Uani 1 1 d . . . H12I H 0.9262 0.1568 1.1849 0.064 Uiso 1 1 calc R . . H12J H 0.8801 0.0856 1.1108 0.064 Uiso 1 1 calc R . . H12K H 0.7639 0.1315 1.1666 0.064 Uiso 1 1 calc R . . C129 C 0.6771(5) 0.3077(3) 1.1713(2) 0.0402(13) Uani 1 1 d . . . H12L H 0.7307 0.3391 1.2167 0.060 Uiso 1 1 calc R . . H12M H 0.6331 0.2529 1.1870 0.060 Uiso 1 1 calc R . . H12N H 0.6047 0.3448 1.1554 0.060 Uiso 1 1 calc R . . C130 C 0.7516(6) 0.4296(3) 1.0336(3) 0.0510(15) Uani 1 1 d . . . H13A H 0.8166 0.4765 1.0591 0.076 Uiso 1 1 calc R . . H13B H 0.6604 0.4330 1.0597 0.076 Uiso 1 1 calc R . . H13E H 0.7410 0.4368 0.9768 0.076 Uiso 1 1 calc R . . O101 O 0.7688(3) 0.02623(19) 0.93909(16) 0.0303(7) Uani 1 1 d . . . O1 O 0.0552(3) 0.22718(19) 0.32193(16) 0.0321(8) 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 Ru1 0.0187(2) 0.0216(2) 0.01788(19) 0.00350(15) 0.00204(15) 0.00245(16) Ru2 0.0182(2) 0.0245(2) 0.01846(19) 0.00206(15) -0.00034(15) 0.00044(17) Fe3 0.0185(4) 0.0254(4) 0.0257(3) 0.0058(3) 0.0009(3) 0.0018(3) Fe4 0.0197(4) 0.0204(4) 0.0170(3) 0.0023(3) -0.0004(2) 0.0018(3) C1 0.022(3) 0.014(2) 0.032(3) 0.0064(19) 0.001(2) 0.001(2) C2 0.017(2) 0.024(3) 0.027(2) 0.005(2) 0.0047(19) 0.002(2) C3 0.020(3) 0.026(3) 0.021(2) 0.0005(19) 0.0037(18) 0.004(2) C4 0.025(3) 0.024(3) 0.024(2) 0.003(2) 0.0038(19) -0.001(2) C5 0.046(3) 0.028(3) 0.034(3) 0.006(2) 0.024(2) 0.004(2) C6 0.061(4) 0.046(3) 0.028(3) 0.009(2) 0.019(2) 0.001(3) C7 0.046(4) 0.047(4) 0.041(3) 0.024(3) 0.005(3) -0.009(3) C8 0.060(4) 0.021(3) 0.058(4) 0.011(3) 0.014(3) 0.007(3) C9 0.047(3) 0.027(3) 0.031(3) 0.004(2) 0.016(2) 0.006(2) C10 0.030(3) 0.020(3) 0.024(2) 0.0012(19) 0.0084(19) 0.003(2) C11 0.036(3) 0.027(3) 0.046(3) 0.007(2) 0.008(2) -0.002(2) C12 0.040(4) 0.028(3) 0.077(4) 0.002(3) 0.008(3) 0.002(3) C13 0.030(3) 0.037(4) 0.092(5) -0.029(3) 0.024(3) 0.001(3) C14 0.027(3) 0.062(4) 0.040(3) -0.017(3) 0.007(2) -0.001(3) C15 0.027(3) 0.032(3) 0.037(3) -0.003(2) 0.007(2) 0.006(2) C16 0.023(3) 0.072(5) 0.058(4) 0.027(3) -0.001(3) -0.009(3) C17 0.031(3) 0.036(3) 0.076(4) 0.002(3) -0.014(3) -0.005(3) C18 0.017(3) 0.085(5) 0.038(3) 0.010(3) -0.007(2) 0.003(3) C19 0.024(3) 0.044(4) 0.096(5) 0.034(4) -0.011(3) 0.004(3) C20 0.015(3) 0.082(5) 0.062(4) -0.031(3) 0.000(3) 0.014(3) C21 0.017(3) 0.026(3) 0.035(3) 0.004(2) -0.001(2) 0.007(2) C22 0.015(3) 0.037(3) 0.030(3) -0.003(2) 0.0071(19) 0.005(2) C23 0.014(2) 0.035(3) 0.022(2) 0.004(2) -0.0002(18) -0.001(2) C24 0.021(3) 0.030(3) 0.025(2) 0.007(2) -0.0018(19) 0.000(2) C25 0.020(3) 0.024(3) 0.020(2) 0.0020(19) 0.0020(18) 0.002(2) C26 0.035(3) 0.032(3) 0.075(4) 0.006(3) -0.004(3) 0.013(3) C27 0.038(3) 0.065(4) 0.040(3) -0.022(3) 0.005(2) 0.005(3) C28 0.027(3) 0.074(4) 0.033(3) 0.023(3) 0.000(2) -0.006(3) C29 0.037(3) 0.031(3) 0.049(3) 0.010(2) -0.006(2) -0.004(2) C30 0.034(3) 0.046(3) 0.029(3) 0.014(2) -0.003(2) 0.004(3) C101 0.026(3) 0.025(3) 0.019(2) 0.0082(19) 0.0006(19) -0.004(2) C102 0.013(2) 0.020(2) 0.024(2) 0.0019(19) -0.0009(18) 0.002(2) C103 0.018(2) 0.019(2) 0.020(2) -0.0018(18) -0.0012(18) 0.0028(19) C104 0.021(3) 0.021(2) 0.017(2) 0.0003(18) 0.0031(18) 0.003(2) C105 0.028(3) 0.033(3) 0.017(2) 0.002(2) 0.0025(19) 0.006(2) C106 0.044(3) 0.032(3) 0.028(3) 0.001(2) -0.005(2) 0.014(3) C107 0.051(4) 0.029(3) 0.028(3) 0.013(2) -0.003(2) -0.001(3) C108 0.036(3) 0.043(3) 0.026(3) 0.013(2) 0.002(2) -0.004(3) C109 0.024(3) 0.040(3) 0.027(2) 0.008(2) 0.004(2) 0.010(2) C110 0.017(2) 0.032(3) 0.010(2) -0.0009(19) -0.0046(17) 0.003(2) C111 0.029(3) 0.033(3) 0.022(2) 0.000(2) -0.001(2) 0.008(2) C112 0.045(3) 0.040(3) 0.033(3) -0.006(2) 0.003(2) 0.024(3) C113 0.030(3) 0.072(4) 0.022(3) -0.001(3) 0.009(2) 0.013(3) C114 0.024(3) 0.066(4) 0.023(3) 0.011(2) 0.006(2) 0.000(3) C115 0.023(3) 0.032(3) 0.022(2) 0.003(2) 0.0009(19) 0.003(2) C116 0.040(3) 0.036(3) 0.016(2) -0.003(2) -0.004(2) -0.002(2) C117 0.033(3) 0.031(3) 0.035(3) 0.002(2) -0.016(2) 0.003(2) C118 0.026(3) 0.027(3) 0.033(3) -0.002(2) -0.001(2) 0.000(2) C119 0.033(3) 0.018(2) 0.026(2) 0.0007(19) -0.005(2) 0.000(2) C120 0.032(3) 0.024(3) 0.026(2) -0.009(2) -0.004(2) -0.001(2) C122 0.017(3) 0.043(3) 0.037(3) -0.012(2) -0.012(2) 0.001(2) C123 0.031(3) 0.031(3) 0.022(2) -0.001(2) -0.011(2) 0.003(2) C124 0.030(3) 0.029(3) 0.022(2) 0.000(2) -0.006(2) -0.005(2) C125 0.033(3) 0.027(3) 0.025(3) -0.001(2) -0.005(2) -0.004(2) C121 0.026(3) 0.046(3) 0.028(3) 0.010(2) -0.008(2) -0.018(3) C126 0.039(4) 0.100(5) 0.039(3) 0.017(3) 0.002(3) -0.033(3) C127 0.024(3) 0.080(4) 0.052(3) -0.019(3) -0.002(2) 0.012(3) C128 0.046(3) 0.033(3) 0.049(3) 0.007(2) -0.020(3) 0.000(3) C129 0.043(3) 0.050(3) 0.024(3) -0.008(2) -0.003(2) 0.001(3) C130 0.079(4) 0.026(3) 0.044(3) 0.000(2) -0.017(3) -0.010(3) O101 0.0300(19) 0.0239(18) 0.0388(18) 0.0054(15) 0.0009(14) 0.0124(15) O1 0.038(2) 0.041(2) 0.0170(16) 0.0040(14) -0.0006(14) -0.0016(16) _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 Ru1 C1 1.955(4) . ? Ru1 C3 2.096(4) . ? Ru1 C2 2.102(4) . ? Ru1 C24 2.200(4) . ? Ru1 C21 2.207(4) . ? Ru1 C25 2.217(4) . ? Ru1 C22 2.238(4) . ? Ru1 C23 2.244(4) . ? Ru1 Fe3 2.4018(9) . ? Ru2 C101 1.956(4) . ? Ru2 C103 2.092(4) . ? Ru2 C102 2.109(4) . ? Ru2 C121 2.188(4) . ? Ru2 C125 2.200(4) . ? Ru2 C122 2.206(4) . ? Ru2 C124 2.207(4) . ? Ru2 C123 2.238(4) . ? Ru2 Fe4 2.3896(9) . ? Fe3 C1 1.913(4) . ? Fe3 C2 1.970(4) . ? Fe3 C3 1.990(4) . ? Fe3 C17 2.064(5) . ? Fe3 C19 2.068(5) . ? Fe3 C18 2.068(5) . ? Fe3 C20 2.071(5) . ? Fe3 C16 2.074(5) . ? Fe4 C101 1.924(4) . ? Fe4 C103 1.977(4) . ? Fe4 C102 1.984(4) . ? Fe4 C117 2.064(4) . ? Fe4 C116 2.067(4) . ? Fe4 C120 2.068(4) . ? Fe4 C118 2.082(4) . ? Fe4 C119 2.087(4) . ? C1 O1 1.200(4) . ? C2 C3 1.325(5) . ? C2 C10 1.458(5) . ? C3 C4 1.470(5) . ? C4 C9 1.377(6) . ? C4 C5 1.388(5) . ? C5 C6 1.389(5) . ? C5 H5A 0.9500 . ? C6 C7 1.374(6) . ? C6 H6A 0.9500 . ? C7 C8 1.359(6) . ? C7 H7A 0.9500 . ? C8 C9 1.389(6) . ? C8 H8A 0.9500 . ? C9 H9A 0.9500 . ? C10 C15 1.393(5) . ? C10 C11 1.394(6) . ? C11 C12 1.368(6) . ? C11 H11I 0.9500 . ? C12 C13 1.374(7) . ? C12 H12B 0.9500 . ? C13 C14 1.391(7) . ? C13 H13D 0.9500 . ? C14 C15 1.367(6) . ? C14 H14A 0.9500 . ? C15 H15A 0.9500 . ? C16 C17 1.381(7) . ? C16 C20 1.400(7) . ? C16 H16A 1.0000 . ? C17 C18 1.385(7) . ? C17 H17A 1.0000 . ? C18 C19 1.387(7) . ? C18 H18A 1.0000 . ? C19 C20 1.390(7) . ? C19 H19A 1.0000 . ? C20 H20A 1.0000 . ? C21 C22 1.417(5) . ? C21 C25 1.427(5) . ? C21 C26 1.511(6) . ? C22 C23 1.407(6) . ? C22 C27 1.504(6) . ? C23 C24 1.416(5) . ? C23 C28 1.500(5) . ? C24 C25 1.439(5) . ? C24 C29 1.501(6) . ? C25 C30 1.491(5) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? 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 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C101 O101 1.191(5) . ? C102 C103 1.342(5) . ? C102 C110 1.454(5) . ? C103 C104 1.469(5) . ? C104 C109 1.377(5) . ? C104 C105 1.399(5) . ? C105 C106 1.385(5) . ? C105 H10A 0.9500 . ? C106 C107 1.369(6) . ? C106 H10B 0.9500 . ? C107 C108 1.379(6) . ? C107 H10C 0.9500 . ? C108 C109 1.387(5) . ? C108 H10D 0.9500 . ? C109 H10E 0.9500 . ? C110 C115 1.390(5) . ? C110 C111 1.401(6) . ? C111 C112 1.396(6) . ? C111 H11A 0.9500 . ? C112 C113 1.376(6) . ? C112 H11B 0.9500 . ? C113 C114 1.378(6) . ? C113 H11C 0.9500 . ? C114 C115 1.367(6) . ? C114 H11D 0.9500 . ? C115 H11E 0.9500 . ? C116 C117 1.411(6) . ? C116 C120 1.413(6) . ? C116 H11F 1.0000 . ? C117 C118 1.421(5) . ? C117 H11G 1.0000 . ? C118 C119 1.399(6) . ? C118 H11H 1.0000 . ? C119 C120 1.413(5) . ? C119 H11J 1.0000 . ? C120 H12A 1.0000 . ? C122 C121 1.418(6) . ? C122 C123 1.430(6) . ? C122 C127 1.493(6) . ? C123 C124 1.416(6) . ? C123 C128 1.491(5) . ? C124 C125 1.424(5) . ? C124 C129 1.502(6) . ? C125 C121 1.409(6) . ? C125 C130 1.501(6) . ? C121 C126 1.512(6) . ? C126 H12C 0.9800 . ? C126 H12D 0.9800 . ? C126 H12E 0.9800 . ? C127 H12F 0.9800 . ? C127 H12G 0.9800 . ? C127 H12H 0.9800 . ? C128 H12I 0.9800 . ? C128 H12J 0.9800 . ? C128 H12K 0.9800 . ? C129 H12L 0.9800 . ? C129 H12M 0.9800 . ? C129 H12N 0.9800 . ? C130 H13A 0.9800 . ? C130 H13B 0.9800 . ? C130 H13E 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 C1 Ru1 C3 100.29(16) . . ? C1 Ru1 C2 98.69(16) . . ? C3 Ru1 C2 36.79(15) . . ? C1 Ru1 C24 127.90(15) . . ? C3 Ru1 C24 126.42(15) . . ? C2 Ru1 C24 105.63(16) . . ? C1 Ru1 C21 124.86(17) . . ? C3 Ru1 C21 110.51(16) . . ? C2 Ru1 C21 133.03(15) . . ? C24 Ru1 C21 63.08(16) . . ? C1 Ru1 C25 156.05(16) . . ? C3 Ru1 C25 102.24(15) . . ? C2 Ru1 C25 104.18(15) . . ? C24 Ru1 C25 38.02(14) . . ? C21 Ru1 C25 37.63(14) . . ? C1 Ru1 C22 94.49(16) . . ? C3 Ru1 C22 144.22(17) . . ? C2 Ru1 C22 166.06(16) . . ? C24 Ru1 C22 62.12(16) . . ? C21 Ru1 C22 37.18(14) . . ? C25 Ru1 C22 62.21(15) . . ? C1 Ru1 C23 96.03(16) . . ? C3 Ru1 C23 163.20(15) . . ? C2 Ru1 C23 136.28(16) . . ? C24 Ru1 C23 37.16(14) . . ? C21 Ru1 C23 62.03(15) . . ? C25 Ru1 C23 62.30(14) . . ? C22 Ru1 C23 36.60(15) . . ? C1 Ru1 Fe3 50.83(12) . . ? C3 Ru1 Fe3 51.98(11) . . ? C2 Ru1 Fe3 51.36(11) . . ? C24 Ru1 Fe3 147.23(12) . . ? C21 Ru1 Fe3 149.02(12) . . ? C25 Ru1 Fe3 153.07(10) . . ? C22 Ru1 Fe3 142.58(11) . . ? C23 Ru1 Fe3 141.73(10) . . ? C101 Ru2 C103 100.73(16) . . ? C101 Ru2 C102 99.50(17) . . ? C103 Ru2 C102 37.27(14) . . ? C101 Ru2 C121 120.82(19) . . ? C103 Ru2 C121 111.65(17) . . ? C102 Ru2 C121 135.84(18) . . ? C101 Ru2 C125 154.92(18) . . ? C103 Ru2 C125 100.75(16) . . ? C102 Ru2 C125 105.42(17) . . ? C121 Ru2 C125 37.47(16) . . ? C101 Ru2 C122 92.44(18) . . ? C103 Ru2 C122 147.01(17) . . ? C102 Ru2 C122 165.93(16) . . ? C121 Ru2 C122 37.67(16) . . ? C125 Ru2 C122 62.49(18) . . ? C101 Ru2 C124 132.58(16) . . ? C103 Ru2 C124 122.46(16) . . ? C102 Ru2 C124 103.58(16) . . ? C121 Ru2 C124 63.02(16) . . ? C125 Ru2 C124 37.71(14) . . ? C122 Ru2 C124 62.57(17) . . ? C101 Ru2 C123 98.49(17) . . ? C103 Ru2 C123 159.61(16) . . ? C102 Ru2 C123 131.98(16) . . ? C121 Ru2 C123 62.93(16) . . ? C125 Ru2 C123 62.46(16) . . ? C122 Ru2 C123 37.54(15) . . ? C124 Ru2 C123 37.15(15) . . ? C101 Ru2 Fe4 51.39(12) . . ? C103 Ru2 Fe4 51.83(11) . . ? C102 Ru2 Fe4 51.88(11) . . ? C121 Ru2 Fe4 146.81(11) . . ? C125 Ru2 Fe4 152.35(12) . . ? C122 Ru2 Fe4 141.82(12) . . ? C124 Ru2 Fe4 149.16(12) . . ? C123 Ru2 Fe4 143.02(12) . . ? C1 Fe3 C2 104.90(17) . . ? C1 Fe3 C3 105.68(17) . . ? C2 Fe3 C3 39.08(15) . . ? C1 Fe3 C17 106.0(2) . . ? C2 Fe3 C17 146.2(2) . . ? C3 Fe3 C17 117.7(2) . . ? C1 Fe3 C19 106.4(2) . . ? C2 Fe3 C19 117.0(2) . . ? C3 Fe3 C19 144.8(2) . . ? C17 Fe3 C19 66.1(2) . . ? C1 Fe3 C18 87.06(19) . . ? C2 Fe3 C18 156.2(2) . . ? C3 Fe3 C18 156.8(2) . . ? C17 Fe3 C18 39.17(19) . . ? C19 Fe3 C18 39.19(19) . . ? C1 Fe3 C20 145.6(2) . . ? C2 Fe3 C20 94.95(19) . . ? C3 Fe3 C20 107.4(2) . . ? C17 Fe3 C20 66.0(2) . . ? C19 Fe3 C20 39.26(19) . . ? C18 Fe3 C20 65.5(2) . . ? C1 Fe3 C16 144.9(2) . . ? C2 Fe3 C16 108.9(2) . . ? C3 Fe3 C16 94.86(18) . . ? C17 Fe3 C16 38.99(19) . . ? C19 Fe3 C16 65.9(2) . . ? C18 Fe3 C16 65.3(2) . . ? C20 Fe3 C16 39.5(2) . . ? C1 Fe3 Ru1 52.40(13) . . ? C2 Fe3 Ru1 56.44(12) . . ? C3 Fe3 Ru1 56.07(12) . . ? C17 Fe3 Ru1 141.73(16) . . ? C19 Fe3 Ru1 143.79(15) . . ? C18 Fe3 Ru1 139.45(14) . . ? C20 Fe3 Ru1 150.56(15) . . ? C16 Fe3 Ru1 149.17(15) . . ? C101 Fe4 C103 106.13(17) . . ? C101 Fe4 C102 105.14(17) . . ? C103 Fe4 C102 39.62(14) . . ? C101 Fe4 C117 153.77(19) . . ? C103 Fe4 C117 96.02(17) . . ? C102 Fe4 C117 100.86(17) . . ? C101 Fe4 C116 117.83(19) . . ? C103 Fe4 C116 106.68(17) . . ? C102 Fe4 C116 133.08(17) . . ? C117 Fe4 C116 39.95(17) . . ? C101 Fe4 C120 87.08(18) . . ? C103 Fe4 C120 143.97(16) . . ? C102 Fe4 C120 165.91(17) . . ? C117 Fe4 C120 66.69(18) . . ? C116 Fe4 C120 39.98(16) . . ? C101 Fe4 C118 129.55(17) . . ? C103 Fe4 C118 120.71(17) . . ? C102 Fe4 C118 99.86(17) . . ? C117 Fe4 C118 40.08(15) . . ? C116 Fe4 C118 67.25(18) . . ? C120 Fe4 C118 66.48(18) . . ? C101 Fe4 C119 93.37(17) . . ? C103 Fe4 C119 159.84(17) . . ? C102 Fe4 C119 130.48(17) . . ? C117 Fe4 C119 66.61(17) . . ? C116 Fe4 C119 67.12(17) . . ? C120 Fe4 C119 39.77(15) . . ? C118 Fe4 C119 39.20(15) . . ? C101 Fe4 Ru2 52.57(13) . . ? C103 Fe4 Ru2 56.31(11) . . ? C102 Fe4 Ru2 56.75(11) . . ? C117 Fe4 Ru2 152.15(13) . . ? C116 Fe4 Ru2 143.55(13) . . ? C120 Fe4 Ru2 137.13(13) . . ? C118 Fe4 Ru2 148.64(12) . . ? C119 Fe4 Ru2 139.62(12) . . ? O1 C1 Fe3 140.6(3) . . ? O1 C1 Ru1 142.6(3) . . ? Fe3 C1 Ru1 76.77(15) . . ? C3 C2 C10 142.5(4) . . ? C3 C2 Fe3 71.3(3) . . ? C10 C2 Fe3 138.0(3) . . ? C3 C2 Ru1 71.4(3) . . ? C10 C2 Ru1 131.6(3) . . ? Fe3 C2 Ru1 72.20(14) . . ? C2 C3 C4 139.9(4) . . ? C2 C3 Fe3 69.7(3) . . ? C4 C3 Fe3 135.1(3) . . ? C2 C3 Ru1 71.8(2) . . ? C4 C3 Ru1 138.2(3) . . ? Fe3 C3 Ru1 71.94(13) . . ? C9 C4 C5 118.7(4) . . ? C9 C4 C3 122.4(4) . . ? C5 C4 C3 118.9(4) . . ? C4 C5 C6 120.3(4) . . ? C4 C5 H5A 119.9 . . ? C6 C5 H5A 119.9 . . ? C7 C6 C5 119.9(4) . . ? C7 C6 H6A 120.0 . . ? C5 C6 H6A 120.0 . . ? C8 C7 C6 120.3(4) . . ? C8 C7 H7A 119.8 . . ? C6 C7 H7A 119.8 . . ? C7 C8 C9 120.1(5) . . ? C7 C8 H8A 119.9 . . ? C9 C8 H8A 119.9 . . ? C4 C9 C8 120.6(4) . . ? C4 C9 H9A 119.7 . . ? C8 C9 H9A 119.7 . . ? C15 C10 C11 118.2(4) . . ? C15 C10 C2 121.8(4) . . ? C11 C10 C2 120.0(4) . . ? C12 C11 C10 121.1(5) . . ? C12 C11 H11I 119.4 . . ? C10 C11 H11I 119.4 . . ? C11 C12 C13 120.0(5) . . ? C11 C12 H12B 120.0 . . ? C13 C12 H12B 120.0 . . ? C12 C13 C14 119.9(5) . . ? C12 C13 H13D 120.0 . . ? C14 C13 H13D 120.0 . . ? C15 C14 C13 119.9(5) . . ? C15 C14 H14A 120.0 . . ? C13 C14 H14A 120.0 . . ? C14 C15 C10 120.8(5) . . ? C14 C15 H15A 119.6 . . ? C10 C15 H15A 119.6 . . ? C17 C16 C20 108.2(5) . . ? C17 C16 Fe3 70.1(3) . . ? C20 C16 Fe3 70.1(3) . . ? C17 C16 H16A 125.9 . . ? C20 C16 H16A 125.9 . . ? Fe3 C16 H16A 125.9 . . ? C16 C17 C18 107.8(5) . . ? C16 C17 Fe3 70.9(3) . . ? C18 C17 Fe3 70.6(3) . . ? C16 C17 H17A 126.1 . . ? C18 C17 H17A 126.1 . . ? Fe3 C17 H17A 126.1 . . ? C17 C18 C19 108.8(5) . . ? C17 C18 Fe3 70.2(3) . . ? C19 C18 Fe3 70.4(3) . . ? C17 C18 H18A 125.6 . . ? C19 C18 H18A 125.6 . . ? Fe3 C18 H18A 125.6 . . ? C18 C19 C20 107.5(5) . . ? C18 C19 Fe3 70.4(3) . . ? C20 C19 Fe3 70.5(3) . . ? C18 C19 H19A 126.2 . . ? C20 C19 H19A 126.2 . . ? Fe3 C19 H19A 126.2 . . ? C19 C20 C16 107.7(5) . . ? C19 C20 Fe3 70.3(3) . . ? C16 C20 Fe3 70.4(3) . . ? C19 C20 H20A 126.1 . . ? C16 C20 H20A 126.1 . . ? Fe3 C20 H20A 126.1 . . ? C22 C21 C25 108.0(4) . . ? C22 C21 C26 126.5(4) . . ? C25 C21 C26 124.8(4) . . ? C22 C21 Ru1 72.6(2) . . ? C25 C21 Ru1 71.6(2) . . ? C26 C21 Ru1 128.4(3) . . ? C23 C22 C21 108.6(4) . . ? C23 C22 C27 125.9(4) . . ? C21 C22 C27 125.4(4) . . ? C23 C22 Ru1 71.9(2) . . ? C21 C22 Ru1 70.2(2) . . ? C27 C22 Ru1 126.9(3) . . ? C22 C23 C24 108.4(4) . . ? C22 C23 C28 126.1(4) . . ? C24 C23 C28 125.4(4) . . ? C22 C23 Ru1 71.5(2) . . ? C24 C23 Ru1 69.7(2) . . ? C28 C23 Ru1 127.1(3) . . ? C23 C24 C25 107.8(4) . . ? C23 C24 C29 126.5(4) . . ? C25 C24 C29 125.4(4) . . ? C23 C24 Ru1 73.1(2) . . ? C25 C24 Ru1 71.6(2) . . ? C29 C24 Ru1 125.6(3) . . ? C21 C25 C24 107.1(3) . . ? C21 C25 C30 126.5(4) . . ? C24 C25 C30 126.4(4) . . ? C21 C25 Ru1 70.8(2) . . ? C24 C25 Ru1 70.3(2) . . ? C30 C25 Ru1 124.8(3) . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 H29A 109.5 . . ? C24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? O101 C101 Fe4 139.1(3) . . ? O101 C101 Ru2 144.8(3) . . ? Fe4 C101 Ru2 76.03(17) . . ? C103 C102 C110 144.9(4) . . ? C103 C102 Fe4 69.9(2) . . ? C110 C102 Fe4 138.6(3) . . ? C103 C102 Ru2 70.7(2) . . ? C110 C102 Ru2 130.0(3) . . ? Fe4 C102 Ru2 71.37(13) . . ? C102 C103 C104 141.7(4) . . ? C102 C103 Fe4 70.5(2) . . ? C104 C103 Fe4 135.1(3) . . ? C102 C103 Ru2 72.0(2) . . ? C104 C103 Ru2 135.8(3) . . ? Fe4 C103 Ru2 71.87(13) . . ? C109 C104 C105 118.8(4) . . ? C109 C104 C103 119.2(4) . . ? C105 C104 C103 122.0(4) . . ? C106 C105 C104 119.9(4) . . ? C106 C105 H10A 120.0 . . ? C104 C105 H10A 120.0 . . ? C107 C106 C105 120.4(4) . . ? C107 C106 H10B 119.8 . . ? C105 C106 H10B 119.8 . . ? C106 C107 C108 120.2(4) . . ? C106 C107 H10C 119.9 . . ? C108 C107 H10C 119.9 . . ? C107 C108 C109 119.5(4) . . ? C107 C108 H10D 120.2 . . ? C109 C108 H10D 120.2 . . ? C104 C109 C108 121.0(4) . . ? C104 C109 H10E 119.5 . . ? C108 C109 H10E 119.5 . . ? C115 C110 C111 118.7(4) . . ? C115 C110 C102 120.2(4) . . ? C111 C110 C102 121.1(4) . . ? C112 C111 C110 119.6(4) . . ? C112 C111 H11A 120.2 . . ? C110 C111 H11A 120.2 . . ? C113 C112 C111 120.2(5) . . ? C113 C112 H11B 119.9 . . ? C111 C112 H11B 119.9 . . ? C112 C113 C114 120.1(4) . . ? C112 C113 H11C 120.0 . . ? C114 C113 H11C 120.0 . . ? C115 C114 C113 120.4(4) . . ? C115 C114 H11D 119.8 . . ? C113 C114 H11D 119.8 . . ? C114 C115 C110 121.0(4) . . ? C114 C115 H11E 119.5 . . ? C110 C115 H11E 119.5 . . ? C117 C116 C120 107.0(4) . . ? C117 C116 Fe4 69.9(2) . . ? C120 C116 Fe4 70.0(2) . . ? C117 C116 H11F 126.5 . . ? C120 C116 H11F 126.5 . . ? Fe4 C116 H11F 126.5 . . ? C116 C117 C118 108.4(4) . . ? C116 C117 Fe4 70.1(2) . . ? C118 C117 Fe4 70.7(2) . . ? C116 C117 H11G 125.8 . . ? C118 C117 H11G 125.8 . . ? Fe4 C117 H11G 125.8 . . ? C119 C118 C117 107.9(4) . . ? C119 C118 Fe4 70.6(3) . . ? C117 C118 Fe4 69.3(2) . . ? C119 C118 H11H 126.1 . . ? C117 C118 H11H 126.1 . . ? Fe4 C118 H11H 126.1 . . ? C118 C119 C120 108.0(4) . . ? C118 C119 Fe4 70.2(2) . . ? C120 C119 Fe4 69.4(2) . . ? C118 C119 H11J 126.0 . . ? C120 C119 H11J 126.0 . . ? Fe4 C119 H11J 126.0 . . ? C119 C120 C116 108.7(4) . . ? C119 C120 Fe4 70.8(2) . . ? C116 C120 Fe4 70.0(2) . . ? C119 C120 H12A 125.7 . . ? C116 C120 H12A 125.7 . . ? Fe4 C120 H12A 125.7 . . ? C121 C122 C123 108.4(4) . . ? C121 C122 C127 125.1(5) . . ? C123 C122 C127 126.5(5) . . ? C121 C122 Ru2 70.5(3) . . ? C123 C122 Ru2 72.5(2) . . ? C127 C122 Ru2 124.9(3) . . ? C124 C123 C122 107.2(4) . . ? C124 C123 C128 126.0(4) . . ? C122 C123 C128 126.7(4) . . ? C124 C123 Ru2 70.2(2) . . ? C122 C123 Ru2 70.0(2) . . ? C128 C123 Ru2 127.0(3) . . ? C123 C124 C125 108.2(4) . . ? C123 C124 C129 125.5(4) . . ? C125 C124 C129 126.1(4) . . ? C123 C124 Ru2 72.6(2) . . ? C125 C124 Ru2 70.9(2) . . ? C129 C124 Ru2 125.4(3) . . ? C121 C125 C124 108.3(4) . . ? C121 C125 C130 125.5(4) . . ? C124 C125 C130 126.2(4) . . ? C121 C125 Ru2 70.8(3) . . ? C124 C125 Ru2 71.4(2) . . ? C130 C125 Ru2 123.8(3) . . ? C125 C121 C122 107.8(4) . . ? C125 C121 C126 126.5(5) . . ? C122 C121 C126 124.9(5) . . ? C125 C121 Ru2 71.7(3) . . ? C122 C121 Ru2 71.9(3) . . ? C126 C121 Ru2 129.9(3) . . ? C121 C126 H12C 109.5 . . ? C121 C126 H12D 109.5 . . ? H12C C126 H12D 109.5 . . ? C121 C126 H12E 109.5 . . ? H12C C126 H12E 109.5 . . ? H12D C126 H12E 109.5 . . ? C122 C127 H12F 109.5 . . ? C122 C127 H12G 109.5 . . ? H12F C127 H12G 109.5 . . ? C122 C127 H12H 109.5 . . ? H12F C127 H12H 109.5 . . ? H12G C127 H12H 109.5 . . ? C123 C128 H12I 109.5 . . ? C123 C128 H12J 109.5 . . ? H12I C128 H12J 109.5 . . ? C123 C128 H12K 109.5 . . ? H12I C128 H12K 109.5 . . ? H12J C128 H12K 109.5 . . ? C124 C129 H12L 109.5 . . ? C124 C129 H12M 109.5 . . ? H12L C129 H12M 109.5 . . ? C124 C129 H12N 109.5 . . ? H12L C129 H12N 109.5 . . ? H12M C129 H12N 109.5 . . ? C125 C130 H13A 109.5 . . ? C125 C130 H13B 109.5 . . ? H13A C130 H13B 109.5 . . ? C125 C130 H13E 109.5 . . ? H13A C130 H13E 109.5 . . ? H13B C130 H13E 109.5 . . ? 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 C3 Ru1 Fe3 C1 -158.3(2) . . . . ? C2 Ru1 Fe3 C1 154.2(2) . . . . ? C24 Ru1 Fe3 C1 101.4(2) . . . . ? C21 Ru1 Fe3 C1 -94.3(3) . . . . ? C25 Ru1 Fe3 C1 -177.5(3) . . . . ? C22 Ru1 Fe3 C1 -26.0(2) . . . . ? C23 Ru1 Fe3 C1 35.5(2) . . . . ? C1 Ru1 Fe3 C2 -154.2(2) . . . . ? C3 Ru1 Fe3 C2 47.43(18) . . . . ? C24 Ru1 Fe3 C2 -52.8(2) . . . . ? C21 Ru1 Fe3 C2 111.5(3) . . . . ? C25 Ru1 Fe3 C2 28.2(3) . . . . ? C22 Ru1 Fe3 C2 179.7(2) . . . . ? C23 Ru1 Fe3 C2 -118.7(2) . . . . ? C1 Ru1 Fe3 C3 158.3(2) . . . . ? C2 Ru1 Fe3 C3 -47.43(18) . . . . ? C24 Ru1 Fe3 C3 -100.2(2) . . . . ? C21 Ru1 Fe3 C3 64.0(3) . . . . ? C25 Ru1 Fe3 C3 -19.2(3) . . . . ? C22 Ru1 Fe3 C3 132.3(2) . . . . ? C23 Ru1 Fe3 C3 -166.2(2) . . . . ? C1 Ru1 Fe3 C17 65.4(3) . . . . ? C3 Ru1 Fe3 C17 -92.9(3) . . . . ? C2 Ru1 Fe3 C17 -140.3(3) . . . . ? C24 Ru1 Fe3 C17 166.8(3) . . . . ? C21 Ru1 Fe3 C17 -28.9(3) . . . . ? C25 Ru1 Fe3 C17 -112.1(4) . . . . ? C22 Ru1 Fe3 C17 39.4(3) . . . . ? C23 Ru1 Fe3 C17 100.9(3) . . . . ? C1 Ru1 Fe3 C19 -63.3(4) . . . . ? C3 Ru1 Fe3 C19 138.4(4) . . . . ? C2 Ru1 Fe3 C19 91.0(4) . . . . ? C24 Ru1 Fe3 C19 38.1(4) . . . . ? C21 Ru1 Fe3 C19 -157.6(4) . . . . ? C25 Ru1 Fe3 C19 119.2(4) . . . . ? C22 Ru1 Fe3 C19 -89.3(4) . . . . ? C23 Ru1 Fe3 C19 -27.8(4) . . . . ? C1 Ru1 Fe3 C18 1.8(3) . . . . ? C3 Ru1 Fe3 C18 -156.6(3) . . . . ? C2 Ru1 Fe3 C18 156.0(3) . . . . ? C24 Ru1 Fe3 C18 103.2(3) . . . . ? C21 Ru1 Fe3 C18 -92.5(3) . . . . ? C25 Ru1 Fe3 C18 -175.8(4) . . . . ? C22 Ru1 Fe3 C18 -24.3(3) . . . . ? C23 Ru1 Fe3 C18 37.3(3) . . . . ? C1 Ru1 Fe3 C20 -139.0(4) . . . . ? C3 Ru1 Fe3 C20 62.7(4) . . . . ? C2 Ru1 Fe3 C20 15.2(4) . . . . ? C24 Ru1 Fe3 C20 -37.6(4) . . . . ? C21 Ru1 Fe3 C20 126.7(4) . . . . ? C25 Ru1 Fe3 C20 43.5(5) . . . . ? C22 Ru1 Fe3 C20 -165.0(4) . . . . ? C23 Ru1 Fe3 C20 -103.5(4) . . . . ? C1 Ru1 Fe3 C16 136.5(4) . . . . ? C3 Ru1 Fe3 C16 -21.9(4) . . . . ? C2 Ru1 Fe3 C16 -69.3(4) . . . . ? C24 Ru1 Fe3 C16 -122.1(4) . . . . ? C21 Ru1 Fe3 C16 42.2(4) . . . . ? C25 Ru1 Fe3 C16 -41.1(4) . . . . ? C22 Ru1 Fe3 C16 110.4(4) . . . . ? C23 Ru1 Fe3 C16 172.0(4) . . . . ? C103 Ru2 Fe4 C101 158.55(19) . . . . ? C102 Ru2 Fe4 C101 -153.51(19) . . . . ? C121 Ru2 Fe4 C101 88.7(3) . . . . ? C125 Ru2 Fe4 C101 166.8(3) . . . . ? C122 Ru2 Fe4 C101 22.0(2) . . . . ? C124 Ru2 Fe4 C101 -110.6(3) . . . . ? C123 Ru2 Fe4 C101 -41.7(2) . . . . ? C101 Ru2 Fe4 C103 -158.55(19) . . . . ? C102 Ru2 Fe4 C103 47.94(17) . . . . ? C121 Ru2 Fe4 C103 -69.9(3) . . . . ? C125 Ru2 Fe4 C103 8.3(3) . . . . ? C122 Ru2 Fe4 C103 -136.6(3) . . . . ? C124 Ru2 Fe4 C103 90.9(3) . . . . ? C123 Ru2 Fe4 C103 159.7(2) . . . . ? C101 Ru2 Fe4 C102 153.51(19) . . . . ? C103 Ru2 Fe4 C102 -47.94(17) . . . . ? C121 Ru2 Fe4 C102 -117.8(3) . . . . ? C125 Ru2 Fe4 C102 -39.7(3) . . . . ? C122 Ru2 Fe4 C102 175.5(2) . . . . ? C124 Ru2 Fe4 C102 42.9(3) . . . . ? C123 Ru2 Fe4 C102 111.8(2) . . . . ? C101 Ru2 Fe4 C117 -165.8(3) . . . . ? C103 Ru2 Fe4 C117 -7.3(3) . . . . ? C102 Ru2 Fe4 C117 40.7(3) . . . . ? C121 Ru2 Fe4 C117 -77.1(4) . . . . ? C125 Ru2 Fe4 C117 1.0(4) . . . . ? C122 Ru2 Fe4 C117 -143.9(3) . . . . ? C124 Ru2 Fe4 C117 83.6(4) . . . . ? C123 Ru2 Fe4 C117 152.5(3) . . . . ? C101 Ru2 Fe4 C116 -87.3(3) . . . . ? C103 Ru2 Fe4 C116 71.2(3) . . . . ? C102 Ru2 Fe4 C116 119.2(3) . . . . ? C121 Ru2 Fe4 C116 1.3(3) . . . . ? C125 Ru2 Fe4 C116 79.5(3) . . . . ? C122 Ru2 Fe4 C116 -65.4(3) . . . . ? C124 Ru2 Fe4 C116 162.1(3) . . . . ? C123 Ru2 Fe4 C116 -129.0(3) . . . . ? C101 Ru2 Fe4 C120 -23.3(2) . . . . ? C103 Ru2 Fe4 C120 135.3(2) . . . . ? C102 Ru2 Fe4 C120 -176.8(2) . . . . ? C121 Ru2 Fe4 C120 65.4(3) . . . . ? C125 Ru2 Fe4 C120 143.5(3) . . . . ? C122 Ru2 Fe4 C120 -1.3(3) . . . . ? C124 Ru2 Fe4 C120 -133.9(3) . . . . ? C123 Ru2 Fe4 C120 -65.0(3) . . . . ? C101 Ru2 Fe4 C118 106.6(3) . . . . ? C103 Ru2 Fe4 C118 -94.9(3) . . . . ? C102 Ru2 Fe4 C118 -47.0(3) . . . . ? C121 Ru2 Fe4 C118 -164.8(3) . . . . ? C125 Ru2 Fe4 C118 -86.7(3) . . . . ? C122 Ru2 Fe4 C118 128.5(3) . . . . ? C124 Ru2 Fe4 C118 -4.0(3) . . . . ? C123 Ru2 Fe4 C118 64.8(3) . . . . ? C101 Ru2 Fe4 C119 38.2(2) . . . . ? C103 Ru2 Fe4 C119 -163.2(2) . . . . ? C102 Ru2 Fe4 C119 -115.3(2) . . . . ? C121 Ru2 Fe4 C119 126.9(3) . . . . ? C125 Ru2 Fe4 C119 -155.0(3) . . . . ? C122 Ru2 Fe4 C119 60.2(3) . . . . ? C124 Ru2 Fe4 C119 -72.4(3) . . . . ? C123 Ru2 Fe4 C119 -3.5(3) . . . . ? C2 Fe3 C1 O1 -156.6(5) . . . . ? C3 Fe3 C1 O1 162.9(5) . . . . ? C17 Fe3 C1 O1 37.3(5) . . . . ? C19 Fe3 C1 O1 -32.0(6) . . . . ? C18 Fe3 C1 O1 2.6(5) . . . . ? C20 Fe3 C1 O1 -33.4(7) . . . . ? C16 Fe3 C1 O1 39.3(7) . . . . ? Ru1 Fe3 C1 O1 -178.6(6) . . . . ? C2 Fe3 C1 Ru1 22.02(17) . . . . ? C3 Fe3 C1 Ru1 -18.55(17) . . . . ? C17 Fe3 C1 Ru1 -144.14(17) . . . . ? C19 Fe3 C1 Ru1 146.63(18) . . . . ? C18 Fe3 C1 Ru1 -178.9(2) . . . . ? C20 Fe3 C1 Ru1 145.2(3) . . . . ? C16 Fe3 C1 Ru1 -142.1(3) . . . . ? C3 Ru1 C1 O1 -164.3(5) . . . . ? C2 Ru1 C1 O1 158.4(5) . . . . ? C24 Ru1 C1 O1 40.8(6) . . . . ? C21 Ru1 C1 O1 -40.2(6) . . . . ? C25 Ru1 C1 O1 -4.2(8) . . . . ? C22 Ru1 C1 O1 -17.0(5) . . . . ? C23 Ru1 C1 O1 19.7(5) . . . . ? Fe3 Ru1 C1 O1 178.5(6) . . . . ? C3 Ru1 C1 Fe3 17.20(16) . . . . ? C2 Ru1 C1 Fe3 -20.09(16) . . . . ? C24 Ru1 C1 Fe3 -137.76(17) . . . . ? C21 Ru1 C1 Fe3 141.29(15) . . . . ? C25 Ru1 C1 Fe3 177.2(3) . . . . ? C22 Ru1 C1 Fe3 164.48(15) . . . . ? C23 Ru1 C1 Fe3 -158.79(14) . . . . ? C1 Fe3 C2 C3 -96.7(3) . . . . ? C17 Fe3 C2 C3 58.9(4) . . . . ? C19 Fe3 C2 C3 145.8(3) . . . . ? C18 Fe3 C2 C3 145.2(4) . . . . ? C20 Fe3 C2 C3 111.7(3) . . . . ? C16 Fe3 C2 C3 73.8(3) . . . . ? Ru1 Fe3 C2 C3 -75.8(2) . . . . ? C1 Fe3 C2 C10 112.3(4) . . . . ? C3 Fe3 C2 C10 -151.0(6) . . . . ? C17 Fe3 C2 C10 -92.1(5) . . . . ? C19 Fe3 C2 C10 -5.2(5) . . . . ? C18 Fe3 C2 C10 -5.8(7) . . . . ? C20 Fe3 C2 C10 -39.3(5) . . . . ? C16 Fe3 C2 C10 -77.2(5) . . . . ? Ru1 Fe3 C2 C10 133.2(5) . . . . ? C1 Fe3 C2 Ru1 -20.88(16) . . . . ? C3 Fe3 C2 Ru1 75.8(2) . . . . ? C17 Fe3 C2 Ru1 134.7(3) . . . . ? C19 Fe3 C2 Ru1 -138.47(18) . . . . ? C18 Fe3 C2 Ru1 -139.1(4) . . . . ? C20 Fe3 C2 Ru1 -172.5(2) . . . . ? C16 Fe3 C2 Ru1 149.56(18) . . . . ? C1 Ru1 C2 C3 95.6(3) . . . . ? C24 Ru1 C2 C3 -130.9(3) . . . . ? C21 Ru1 C2 C3 -63.4(3) . . . . ? C25 Ru1 C2 C3 -91.6(3) . . . . ? C22 Ru1 C2 C3 -103.6(7) . . . . ? C23 Ru1 C2 C3 -156.1(2) . . . . ? Fe3 Ru1 C2 C3 75.7(2) . . . . ? C1 Ru1 C2 C10 -119.4(4) . . . . ? C3 Ru1 C2 C10 145.0(5) . . . . ? C24 Ru1 C2 C10 14.1(4) . . . . ? C21 Ru1 C2 C10 81.6(4) . . . . ? C25 Ru1 C2 C10 53.5(4) . . . . ? C22 Ru1 C2 C10 41.4(9) . . . . ? C23 Ru1 C2 C10 -11.1(5) . . . . ? Fe3 Ru1 C2 C10 -139.3(4) . . . . ? C1 Ru1 C2 Fe3 19.93(15) . . . . ? C3 Ru1 C2 Fe3 -75.7(2) . . . . ? C24 Ru1 C2 Fe3 153.40(13) . . . . ? C21 Ru1 C2 Fe3 -139.06(17) . . . . ? C25 Ru1 C2 Fe3 -167.23(12) . . . . ? C22 Ru1 C2 Fe3 -179.3(6) . . . . ? C23 Ru1 C2 Fe3 128.20(17) . . . . ? C10 C2 C3 C4 10.7(11) . . . . ? Fe3 C2 C3 C4 -137.2(6) . . . . ? Ru1 C2 C3 C4 145.9(6) . . . . ? C10 C2 C3 Fe3 147.8(7) . . . . ? Ru1 C2 C3 Fe3 -76.92(10) . . . . ? C10 C2 C3 Ru1 -135.3(7) . . . . ? Fe3 C2 C3 Ru1 76.92(10) . . . . ? C1 Fe3 C3 C2 94.5(3) . . . . ? C17 Fe3 C3 C2 -147.5(3) . . . . ? C19 Fe3 C3 C2 -60.4(4) . . . . ? C18 Fe3 C3 C2 -144.2(5) . . . . ? C20 Fe3 C3 C2 -76.0(3) . . . . ? C16 Fe3 C3 C2 -114.3(3) . . . . ? Ru1 Fe3 C3 C2 76.8(2) . . . . ? C1 Fe3 C3 C4 -123.9(4) . . . . ? C2 Fe3 C3 C4 141.6(6) . . . . ? C17 Fe3 C3 C4 -5.9(5) . . . . ? C19 Fe3 C3 C4 81.3(5) . . . . ? C18 Fe3 C3 C4 -2.6(8) . . . . ? C20 Fe3 C3 C4 65.7(5) . . . . ? C16 Fe3 C3 C4 27.4(5) . . . . ? Ru1 Fe3 C3 C4 -141.6(5) . . . . ? C1 Fe3 C3 Ru1 17.69(17) . . . . ? C2 Fe3 C3 Ru1 -76.8(2) . . . . ? C17 Fe3 C3 Ru1 135.70(19) . . . . ? C19 Fe3 C3 Ru1 -137.1(3) . . . . ? C18 Fe3 C3 Ru1 139.0(5) . . . . ? C20 Fe3 C3 Ru1 -152.8(2) . . . . ? C16 Fe3 C3 Ru1 169.0(2) . . . . ? C1 Ru1 C3 C2 -90.8(3) . . . . ? C24 Ru1 C3 C2 64.7(3) . . . . ? C21 Ru1 C3 C2 135.7(3) . . . . ? C25 Ru1 C3 C2 97.4(3) . . . . ? C22 Ru1 C3 C2 156.4(3) . . . . ? C23 Ru1 C3 C2 75.3(6) . . . . ? Fe3 Ru1 C3 C2 -73.9(2) . . . . ? C1 Ru1 C3 C4 122.0(4) . . . . ? C2 Ru1 C3 C4 -147.2(6) . . . . ? C24 Ru1 C3 C4 -82.5(5) . . . . ? C21 Ru1 C3 C4 -11.5(5) . . . . ? C25 Ru1 C3 C4 -49.9(5) . . . . ? C22 Ru1 C3 C4 9.2(6) . . . . ? C23 Ru1 C3 C4 -71.9(8) . . . . ? Fe3 Ru1 C3 C4 138.9(5) . . . . ? C1 Ru1 C3 Fe3 -16.91(16) . . . . ? C2 Ru1 C3 Fe3 73.9(2) . . . . ? C24 Ru1 C3 Fe3 138.56(16) . . . . ? C21 Ru1 C3 Fe3 -150.39(14) . . . . ? C25 Ru1 C3 Fe3 171.24(13) . . . . ? C22 Ru1 C3 Fe3 -129.7(2) . . . . ? C23 Ru1 C3 Fe3 149.2(5) . . . . ? C2 C3 C4 C9 -163.7(6) . . . . ? Fe3 C3 C4 C9 81.0(6) . . . . ? Ru1 C3 C4 C9 -36.7(7) . . . . ? C2 C3 C4 C5 17.2(8) . . . . ? Fe3 C3 C4 C5 -98.1(5) . . . . ? Ru1 C3 C4 C5 144.2(4) . . . . ? C9 C4 C5 C6 1.9(7) . . . . ? C3 C4 C5 C6 -178.9(4) . . . . ? C4 C5 C6 C7 -0.1(8) . . . . ? C5 C6 C7 C8 -0.9(8) . . . . ? C6 C7 C8 C9 0.2(8) . . . . ? C5 C4 C9 C8 -2.7(7) . . . . ? C3 C4 C9 C8 178.2(4) . . . . ? C7 C8 C9 C4 1.6(8) . . . . ? C3 C2 C10 C15 24.5(9) . . . . ? Fe3 C2 C10 C15 155.6(4) . . . . ? Ru1 C2 C10 C15 -92.4(5) . . . . ? C3 C2 C10 C11 -157.7(6) . . . . ? Fe3 C2 C10 C11 -26.6(7) . . . . ? Ru1 C2 C10 C11 85.4(5) . . . . ? C15 C10 C11 C12 0.1(7) . . . . ? C2 C10 C11 C12 -177.7(4) . . . . ? C10 C11 C12 C13 1.3(8) . . . . ? C11 C12 C13 C14 -1.8(8) . . . . ? C12 C13 C14 C15 0.8(8) . . . . ? C13 C14 C15 C10 0.7(7) . . . . ? C11 C10 C15 C14 -1.1(7) . . . . ? C2 C10 C15 C14 176.7(4) . . . . ? C1 Fe3 C16 C17 -3.1(5) . . . . ? C2 Fe3 C16 C17 -166.9(3) . . . . ? C3 Fe3 C16 C17 -129.5(3) . . . . ? C19 Fe3 C16 C17 81.2(4) . . . . ? C18 Fe3 C16 C17 38.0(3) . . . . ? C20 Fe3 C16 C17 118.9(5) . . . . ? Ru1 Fe3 C16 C17 -111.4(4) . . . . ? C1 Fe3 C16 C20 -122.0(4) . . . . ? C2 Fe3 C16 C20 74.2(4) . . . . ? C3 Fe3 C16 C20 111.6(3) . . . . ? C17 Fe3 C16 C20 -118.9(5) . . . . ? C19 Fe3 C16 C20 -37.7(3) . . . . ? C18 Fe3 C16 C20 -80.9(3) . . . . ? Ru1 Fe3 C16 C20 129.7(3) . . . . ? C20 C16 C17 C18 -1.2(6) . . . . ? Fe3 C16 C17 C18 -61.3(3) . . . . ? C20 C16 C17 Fe3 60.1(4) . . . . ? C1 Fe3 C17 C16 178.1(3) . . . . ? C2 Fe3 C17 C16 22.7(5) . . . . ? C3 Fe3 C17 C16 60.3(4) . . . . ? C19 Fe3 C17 C16 -80.7(4) . . . . ? C18 Fe3 C17 C16 -117.7(5) . . . . ? C20 Fe3 C17 C16 -37.5(3) . . . . ? Ru1 Fe3 C17 C16 129.6(3) . . . . ? C1 Fe3 C17 C18 -64.2(4) . . . . ? C2 Fe3 C17 C18 140.4(4) . . . . ? C3 Fe3 C17 C18 177.9(3) . . . . ? C19 Fe3 C17 C18 37.0(3) . . . . ? C20 Fe3 C17 C18 80.1(4) . . . . ? C16 Fe3 C17 C18 117.7(5) . . . . ? Ru1 Fe3 C17 C18 -112.7(3) . . . . ? C16 C17 C18 C19 1.4(6) . . . . ? Fe3 C17 C18 C19 -60.1(4) . . . . ? C16 C17 C18 Fe3 61.5(4) . . . . ? C1 Fe3 C18 C17 119.9(4) . . . . ? C2 Fe3 C18 C17 -118.6(5) . . . . ? C3 Fe3 C18 C17 -4.6(7) . . . . ? C19 Fe3 C18 C17 -119.4(5) . . . . ? C20 Fe3 C18 C17 -81.5(4) . . . . ? C16 Fe3 C18 C17 -37.8(3) . . . . ? Ru1 Fe3 C18 C17 118.5(3) . . . . ? C1 Fe3 C18 C19 -120.6(3) . . . . ? C2 Fe3 C18 C19 0.8(6) . . . . ? C3 Fe3 C18 C19 114.8(6) . . . . ? C17 Fe3 C18 C19 119.4(5) . . . . ? C20 Fe3 C18 C19 38.0(3) . . . . ? C16 Fe3 C18 C19 81.6(3) . . . . ? Ru1 Fe3 C18 C19 -122.0(3) . . . . ? C17 C18 C19 C20 -1.1(6) . . . . ? Fe3 C18 C19 C20 -61.0(3) . . . . ? C17 C18 C19 Fe3 60.0(4) . . . . ? C1 Fe3 C19 C18 63.6(3) . . . . ? C2 Fe3 C19 C18 -179.6(3) . . . . ? C3 Fe3 C19 C18 -141.7(4) . . . . ? C17 Fe3 C19 C18 -37.0(3) . . . . ? C20 Fe3 C19 C18 -117.7(4) . . . . ? C16 Fe3 C19 C18 -79.8(3) . . . . ? Ru1 Fe3 C19 C18 111.1(3) . . . . ? C1 Fe3 C19 C20 -178.7(3) . . . . ? C2 Fe3 C19 C20 -61.9(4) . . . . ? C3 Fe3 C19 C20 -24.0(5) . . . . ? C17 Fe3 C19 C20 80.7(3) . . . . ? C18 Fe3 C19 C20 117.7(4) . . . . ? C16 Fe3 C19 C20 37.9(3) . . . . ? Ru1 Fe3 C19 C20 -131.2(3) . . . . ? C18 C19 C20 C16 0.3(6) . . . . ? Fe3 C19 C20 C16 -60.7(4) . . . . ? C18 C19 C20 Fe3 61.0(3) . . . . ? C17 C16 C20 C19 0.6(6) . . . . ? Fe3 C16 C20 C19 60.6(3) . . . . ? C17 C16 C20 Fe3 -60.1(4) . . . . ? C1 Fe3 C20 C19 2.2(6) . . . . ? C2 Fe3 C20 C19 127.9(3) . . . . ? C3 Fe3 C20 C19 165.8(3) . . . . ? C17 Fe3 C20 C19 -81.0(3) . . . . ? C18 Fe3 C20 C19 -37.9(3) . . . . ? C16 Fe3 C20 C19 -118.1(5) . . . . ? Ru1 Fe3 C20 C19 115.2(4) . . . . ? C1 Fe3 C20 C16 120.3(4) . . . . ? C2 Fe3 C20 C16 -114.0(3) . . . . ? C3 Fe3 C20 C16 -76.1(3) . . . . ? C17 Fe3 C20 C16 37.1(3) . . . . ? C19 Fe3 C20 C16 118.1(5) . . . . ? C18 Fe3 C20 C16 80.2(3) . . . . ? Ru1 Fe3 C20 C16 -126.7(3) . . . . ? C1 Ru1 C21 C22 40.5(3) . . . . ? C3 Ru1 C21 C22 160.1(2) . . . . ? C2 Ru1 C21 C22 -165.1(2) . . . . ? C24 Ru1 C21 C22 -78.6(3) . . . . ? C25 Ru1 C21 C22 -116.5(3) . . . . ? C23 Ru1 C21 C22 -36.5(2) . . . . ? Fe3 Ru1 C21 C22 110.9(3) . . . . ? C1 Ru1 C21 C25 157.0(2) . . . . ? C3 Ru1 C21 C25 -83.4(3) . . . . ? C2 Ru1 C21 C25 -48.6(3) . . . . ? C24 Ru1 C21 C25 38.0(2) . . . . ? C22 Ru1 C21 C25 116.5(3) . . . . ? C23 Ru1 C21 C25 80.0(3) . . . . ? Fe3 Ru1 C21 C25 -132.6(2) . . . . ? C1 Ru1 C21 C26 -82.7(4) . . . . ? C3 Ru1 C21 C26 36.8(4) . . . . ? C2 Ru1 C21 C26 71.7(5) . . . . ? C24 Ru1 C21 C26 158.2(5) . . . . ? C25 Ru1 C21 C26 120.3(5) . . . . ? C22 Ru1 C21 C26 -123.2(5) . . . . ? C23 Ru1 C21 C26 -159.7(5) . . . . ? Fe3 Ru1 C21 C26 -12.3(6) . . . . ? C25 C21 C22 C23 -1.2(5) . . . . ? C26 C21 C22 C23 -172.7(4) . . . . ? Ru1 C21 C22 C23 62.0(3) . . . . ? C25 C21 C22 C27 175.0(4) . . . . ? C26 C21 C22 C27 3.5(7) . . . . ? Ru1 C21 C22 C27 -121.8(4) . . . . ? C25 C21 C22 Ru1 -63.2(3) . . . . ? C26 C21 C22 Ru1 125.3(4) . . . . ? C1 Ru1 C22 C23 94.1(3) . . . . ? C3 Ru1 C22 C23 -151.4(3) . . . . ? C2 Ru1 C22 C23 -66.9(7) . . . . ? C24 Ru1 C22 C23 -36.9(2) . . . . ? C21 Ru1 C22 C23 -118.3(4) . . . . ? C25 Ru1 C22 C23 -80.1(3) . . . . ? Fe3 Ru1 C22 C23 114.0(2) . . . . ? C1 Ru1 C22 C21 -147.7(3) . . . . ? C3 Ru1 C22 C21 -33.1(4) . . . . ? C2 Ru1 C22 C21 51.4(8) . . . . ? C24 Ru1 C22 C21 81.4(3) . . . . ? C25 Ru1 C22 C21 38.1(2) . . . . ? C23 Ru1 C22 C21 118.3(4) . . . . ? Fe3 Ru1 C22 C21 -127.7(2) . . . . ? C1 Ru1 C22 C27 -27.7(4) . . . . ? C3 Ru1 C22 C27 86.9(5) . . . . ? C2 Ru1 C22 C27 171.4(5) . . . . ? C24 Ru1 C22 C27 -158.6(5) . . . . ? C21 Ru1 C22 C27 120.0(5) . . . . ? C25 Ru1 C22 C27 158.1(5) . . . . ? C23 Ru1 C22 C27 -121.8(5) . . . . ? Fe3 Ru1 C22 C27 -7.7(5) . . . . ? C21 C22 C23 C24 -0.7(5) . . . . ? C27 C22 C23 C24 -176.9(4) . . . . ? Ru1 C22 C23 C24 60.3(3) . . . . ? C21 C22 C23 C28 176.2(4) . . . . ? C27 C22 C23 C28 0.0(7) . . . . ? Ru1 C22 C23 C28 -122.8(4) . . . . ? C21 C22 C23 Ru1 -61.0(3) . . . . ? C27 C22 C23 Ru1 122.9(4) . . . . ? C1 Ru1 C23 C22 -89.4(3) . . . . ? C3 Ru1 C23 C22 104.4(6) . . . . ? C2 Ru1 C23 C22 161.3(2) . . . . ? C24 Ru1 C23 C22 118.5(4) . . . . ? C21 Ru1 C23 C22 37.1(2) . . . . ? C25 Ru1 C23 C22 79.8(3) . . . . ? Fe3 Ru1 C23 C22 -116.3(2) . . . . ? C1 Ru1 C23 C24 152.0(3) . . . . ? C3 Ru1 C23 C24 -14.2(7) . . . . ? C2 Ru1 C23 C24 42.8(3) . . . . ? C21 Ru1 C23 C24 -81.5(3) . . . . ? C25 Ru1 C23 C24 -38.7(2) . . . . ? C22 Ru1 C23 C24 -118.5(4) . . . . ? Fe3 Ru1 C23 C24 125.1(2) . . . . ? C1 Ru1 C23 C28 32.3(4) . . . . ? C3 Ru1 C23 C28 -133.9(5) . . . . ? C2 Ru1 C23 C28 -77.0(4) . . . . ? C24 Ru1 C23 C28 -119.7(5) . . . . ? C21 Ru1 C23 C28 158.8(4) . . . . ? C25 Ru1 C23 C28 -158.4(4) . . . . ? C22 Ru1 C23 C28 121.7(5) . . . . ? Fe3 Ru1 C23 C28 5.4(5) . . . . ? C22 C23 C24 C25 2.3(5) . . . . ? C28 C23 C24 C25 -174.6(4) . . . . ? Ru1 C23 C24 C25 63.7(3) . . . . ? C22 C23 C24 C29 176.5(4) . . . . ? C28 C23 C24 C29 -0.4(7) . . . . ? Ru1 C23 C24 C29 -122.2(5) . . . . ? C22 C23 C24 Ru1 -61.4(3) . . . . ? C28 C23 C24 Ru1 121.7(4) . . . . ? C1 Ru1 C24 C23 -36.2(3) . . . . ? C3 Ru1 C24 C23 174.9(2) . . . . ? C2 Ru1 C24 C23 -150.8(3) . . . . ? C21 Ru1 C24 C23 78.4(3) . . . . ? C25 Ru1 C24 C23 116.0(4) . . . . ? C22 Ru1 C24 C23 36.3(2) . . . . ? Fe3 Ru1 C24 C23 -110.6(3) . . . . ? C1 Ru1 C24 C25 -152.2(2) . . . . ? C3 Ru1 C24 C25 59.0(3) . . . . ? C2 Ru1 C24 C25 93.2(3) . . . . ? C21 Ru1 C24 C25 -37.6(2) . . . . ? C22 Ru1 C24 C25 -79.7(3) . . . . ? C23 Ru1 C24 C25 -116.0(4) . . . . ? Fe3 Ru1 C24 C25 133.4(2) . . . . ? C1 Ru1 C24 C29 86.9(4) . . . . ? C3 Ru1 C24 C29 -61.9(4) . . . . ? C2 Ru1 C24 C29 -27.7(4) . . . . ? C21 Ru1 C24 C29 -158.4(4) . . . . ? C25 Ru1 C24 C29 -120.8(4) . . . . ? C22 Ru1 C24 C29 159.5(4) . . . . ? C23 Ru1 C24 C29 123.2(5) . . . . ? Fe3 Ru1 C24 C29 12.6(5) . . . . ? C22 C21 C25 C24 2.6(5) . . . . ? C26 C21 C25 C24 174.3(4) . . . . ? Ru1 C21 C25 C24 -61.3(3) . . . . ? C22 C21 C25 C30 -176.5(4) . . . . ? C26 C21 C25 C30 -4.8(7) . . . . ? Ru1 C21 C25 C30 119.6(4) . . . . ? C22 C21 C25 Ru1 63.9(3) . . . . ? C26 C21 C25 Ru1 -124.4(4) . . . . ? C23 C24 C25 C21 -3.0(5) . . . . ? C29 C24 C25 C21 -177.3(4) . . . . ? Ru1 C24 C25 C21 61.6(3) . . . . ? C23 C24 C25 C30 176.1(4) . . . . ? C29 C24 C25 C30 1.9(7) . . . . ? Ru1 C24 C25 C30 -119.3(4) . . . . ? C23 C24 C25 Ru1 -64.6(3) . . . . ? C29 C24 C25 Ru1 121.1(4) . . . . ? C1 Ru1 C25 C21 -52.1(5) . . . . ? C3 Ru1 C25 C21 107.8(2) . . . . ? C2 Ru1 C25 C21 145.6(2) . . . . ? C24 Ru1 C25 C21 -117.1(3) . . . . ? C22 Ru1 C25 C21 -37.7(2) . . . . ? C23 Ru1 C25 C21 -79.2(3) . . . . ? Fe3 Ru1 C25 C21 123.2(3) . . . . ? C1 Ru1 C25 C24 65.0(5) . . . . ? C3 Ru1 C25 C24 -135.1(3) . . . . ? C2 Ru1 C25 C24 -97.4(3) . . . . ? C21 Ru1 C25 C24 117.1(3) . . . . ? C22 Ru1 C25 C24 79.4(3) . . . . ? C23 Ru1 C25 C24 37.8(2) . . . . ? Fe3 Ru1 C25 C24 -119.8(3) . . . . ? C1 Ru1 C25 C30 -173.8(4) . . . . ? C3 Ru1 C25 C30 -13.9(4) . . . . ? C2 Ru1 C25 C30 23.9(4) . . . . ? C24 Ru1 C25 C30 121.3(5) . . . . ? C21 Ru1 C25 C30 -121.7(5) . . . . ? C22 Ru1 C25 C30 -159.4(4) . . . . ? C23 Ru1 C25 C30 159.1(4) . . . . ? Fe3 Ru1 C25 C30 1.5(5) . . . . ? C103 Fe4 C101 O101 -163.1(5) . . . . ? C102 Fe4 C101 O101 155.7(5) . . . . ? C117 Fe4 C101 O101 -16.5(7) . . . . ? C116 Fe4 C101 O101 -43.7(5) . . . . ? C120 Fe4 C101 O101 -17.1(5) . . . . ? C118 Fe4 C101 O101 38.8(6) . . . . ? C119 Fe4 C101 O101 22.1(5) . . . . ? Ru2 Fe4 C101 O101 178.5(5) . . . . ? C103 Fe4 C101 Ru2 18.47(16) . . . . ? C102 Fe4 C101 Ru2 -22.73(16) . . . . ? C117 Fe4 C101 Ru2 165.0(3) . . . . ? C116 Fe4 C101 Ru2 137.84(16) . . . . ? C120 Fe4 C101 Ru2 164.39(15) . . . . ? C118 Fe4 C101 Ru2 -139.70(17) . . . . ? C119 Fe4 C101 Ru2 -156.33(14) . . . . ? C103 Ru2 C101 O101 164.7(5) . . . . ? C102 Ru2 C101 O101 -157.4(5) . . . . ? C121 Ru2 C101 O101 41.3(6) . . . . ? C125 Ru2 C101 O101 16.2(8) . . . . ? C122 Ru2 C101 O101 15.1(6) . . . . ? C124 Ru2 C101 O101 -38.9(6) . . . . ? C123 Ru2 C101 O101 -22.1(6) . . . . ? Fe4 Ru2 C101 O101 -178.3(6) . . . . ? C103 Ru2 C101 Fe4 -17.02(15) . . . . ? C102 Ru2 C101 Fe4 20.84(15) . . . . ? C121 Ru2 C101 Fe4 -140.41(15) . . . . ? C125 Ru2 C101 Fe4 -165.5(3) . . . . ? C122 Ru2 C101 Fe4 -166.62(15) . . . . ? C124 Ru2 C101 Fe4 139.33(18) . . . . ? C123 Ru2 C101 Fe4 156.13(14) . . . . ? C101 Fe4 C102 C103 97.2(3) . . . . ? C117 Fe4 C102 C103 -86.3(3) . . . . ? C116 Fe4 C102 C103 -59.1(3) . . . . ? C120 Fe4 C102 C103 -113.4(7) . . . . ? C118 Fe4 C102 C103 -127.1(2) . . . . ? C119 Fe4 C102 C103 -154.7(2) . . . . ? Ru2 Fe4 C102 C103 75.6(2) . . . . ? C101 Fe4 C102 C110 -108.5(4) . . . . ? C103 Fe4 C102 C110 154.4(6) . . . . ? C117 Fe4 C102 C110 68.1(4) . . . . ? C116 Fe4 C102 C110 95.3(5) . . . . ? C120 Fe4 C102 C110 41.0(9) . . . . ? C118 Fe4 C102 C110 27.3(5) . . . . ? C119 Fe4 C102 C110 -0.4(5) . . . . ? Ru2 Fe4 C102 C110 -130.0(5) . . . . ? C101 Fe4 C102 Ru2 21.53(15) . . . . ? C103 Fe4 C102 Ru2 -75.6(2) . . . . ? C117 Fe4 C102 Ru2 -161.94(14) . . . . ? C116 Fe4 C102 Ru2 -134.7(2) . . . . ? C120 Fe4 C102 Ru2 171.0(6) . . . . ? C118 Fe4 C102 Ru2 157.29(13) . . . . ? C119 Fe4 C102 Ru2 129.64(17) . . . . ? C101 Ru2 C102 C103 -95.3(2) . . . . ? C121 Ru2 C102 C103 61.4(3) . . . . ? C125 Ru2 C102 C103 87.5(3) . . . . ? C122 Ru2 C102 C103 117.0(7) . . . . ? C124 Ru2 C102 C103 126.5(2) . . . . ? C123 Ru2 C102 C103 154.1(2) . . . . ? Fe4 Ru2 C102 C103 -74.6(2) . . . . ? C101 Ru2 C102 C110 117.9(4) . . . . ? C103 Ru2 C102 C110 -146.8(5) . . . . ? C121 Ru2 C102 C110 -85.5(4) . . . . ? C125 Ru2 C102 C110 -59.3(4) . . . . ? C122 Ru2 C102 C110 -29.8(9) . . . . ? C124 Ru2 C102 C110 -20.4(4) . . . . ? C123 Ru2 C102 C110 7.3(5) . . . . ? Fe4 Ru2 C102 C110 138.6(4) . . . . ? C101 Ru2 C102 Fe4 -20.69(14) . . . . ? C103 Ru2 C102 Fe4 74.6(2) . . . . ? C121 Ru2 C102 Fe4 135.96(18) . . . . ? C125 Ru2 C102 Fe4 162.10(13) . . . . ? C122 Ru2 C102 Fe4 -168.4(6) . . . . ? C124 Ru2 C102 Fe4 -158.95(13) . . . . ? C123 Ru2 C102 Fe4 -131.30(17) . . . . ? C110 C102 C103 C104 -10.5(11) . . . . ? Fe4 C102 C103 C104 139.7(6) . . . . ? Ru2 C102 C103 C104 -143.7(6) . . . . ? C110 C102 C103 Fe4 -150.2(6) . . . . ? Ru2 C102 C103 Fe4 76.57(11) . . . . ? C110 C102 C103 Ru2 133.3(6) . . . . ? Fe4 C102 C103 Ru2 -76.57(11) . . . . ? C101 Fe4 C103 C102 -94.4(3) . . . . ? C117 Fe4 C103 C102 99.8(3) . . . . ? C116 Fe4 C103 C102 139.1(3) . . . . ? C120 Fe4 C103 C102 157.7(3) . . . . ? C118 Fe4 C103 C102 66.1(3) . . . . ? C119 Fe4 C103 C102 70.4(5) . . . . ? Ru2 Fe4 C103 C102 -76.8(2) . . . . ? C101 Fe4 C103 C104 120.1(4) . . . . ? C102 Fe4 C103 C104 -145.5(5) . . . . ? C117 Fe4 C103 C104 -45.7(4) . . . . ? C116 Fe4 C103 C104 -6.3(5) . . . . ? C120 Fe4 C103 C104 12.2(6) . . . . ? C118 Fe4 C103 C104 -79.4(4) . . . . ? C119 Fe4 C103 C104 -75.1(7) . . . . ? Ru2 Fe4 C103 C104 137.7(5) . . . . ? C101 Fe4 C103 Ru2 -17.60(16) . . . . ? C102 Fe4 C103 Ru2 76.8(2) . . . . ? C117 Fe4 C103 Ru2 176.59(15) . . . . ? C116 Fe4 C103 Ru2 -144.04(15) . . . . ? C120 Fe4 C103 Ru2 -125.5(3) . . . . ? C118 Fe4 C103 Ru2 142.91(15) . . . . ? C119 Fe4 C103 Ru2 147.2(4) . . . . ? C101 Ru2 C103 C102 91.6(3) . . . . ? C121 Ru2 C103 C102 -138.9(3) . . . . ? C125 Ru2 C103 C102 -101.4(3) . . . . ? C122 Ru2 C103 C102 -156.6(3) . . . . ? C124 Ru2 C103 C102 -67.9(3) . . . . ? C123 Ru2 C103 C102 -68.6(5) . . . . ? Fe4 Ru2 C103 C102 74.7(2) . . . . ? C101 Ru2 C103 C104 -120.1(4) . . . . ? C102 Ru2 C103 C104 148.3(5) . . . . ? C121 Ru2 C103 C104 9.4(4) . . . . ? C125 Ru2 C103 C104 46.9(4) . . . . ? C122 Ru2 C103 C104 -8.3(6) . . . . ? C124 Ru2 C103 C104 80.4(4) . . . . ? C123 Ru2 C103 C104 79.7(6) . . . . ? Fe4 Ru2 C103 C104 -137.0(5) . . . . ? C101 Ru2 C103 Fe4 16.91(16) . . . . ? C102 Ru2 C103 Fe4 -74.7(2) . . . . ? C121 Ru2 C103 Fe4 146.43(15) . . . . ? C125 Ru2 C103 Fe4 -176.11(14) . . . . ? C122 Ru2 C103 Fe4 128.7(3) . . . . ? C124 Ru2 C103 Fe4 -142.59(15) . . . . ? C123 Ru2 C103 Fe4 -143.3(4) . . . . ? C102 C103 C104 C109 164.2(5) . . . . ? Fe4 C103 C104 C109 -75.4(5) . . . . ? Ru2 C103 C104 C109 38.1(6) . . . . ? C102 C103 C104 C105 -15.5(8) . . . . ? Fe4 C103 C104 C105 104.9(5) . . . . ? Ru2 C103 C104 C105 -141.6(4) . . . . ? C109 C104 C105 C106 -1.0(6) . . . . ? C103 C104 C105 C106 178.7(4) . . . . ? C104 C105 C106 C107 -1.6(6) . . . . ? C105 C106 C107 C108 3.2(7) . . . . ? C106 C107 C108 C109 -2.2(7) . . . . ? C105 C104 C109 C108 2.1(6) . . . . ? C103 C104 C109 C108 -177.7(4) . . . . ? C107 C108 C109 C104 -0.5(7) . . . . ? C103 C102 C110 C115 169.2(5) . . . . ? Fe4 C102 C110 C115 34.1(6) . . . . ? Ru2 C102 C110 C115 -74.6(5) . . . . ? C103 C102 C110 C111 -12.2(9) . . . . ? Fe4 C102 C110 C111 -147.3(4) . . . . ? Ru2 C102 C110 C111 104.0(4) . . . . ? C115 C110 C111 C112 -1.0(6) . . . . ? C102 C110 C111 C112 -179.6(4) . . . . ? C110 C111 C112 C113 0.6(7) . . . . ? C111 C112 C113 C114 -0.4(7) . . . . ? C112 C113 C114 C115 0.5(7) . . . . ? C113 C114 C115 C110 -0.9(7) . . . . ? C111 C110 C115 C114 1.1(6) . . . . ? C102 C110 C115 C114 179.7(4) . . . . ? C101 Fe4 C116 C117 161.7(3) . . . . ? C103 Fe4 C116 C117 -79.2(3) . . . . ? C102 Fe4 C116 C117 -44.4(4) . . . . ? C120 Fe4 C116 C117 117.7(4) . . . . ? C118 Fe4 C116 C117 37.7(3) . . . . ? C119 Fe4 C116 C117 80.4(3) . . . . ? Ru2 Fe4 C116 C117 -134.5(2) . . . . ? C101 Fe4 C116 C120 44.0(3) . . . . ? C103 Fe4 C116 C120 163.1(3) . . . . ? C102 Fe4 C116 C120 -162.1(3) . . . . ? C117 Fe4 C116 C120 -117.7(4) . . . . ? C118 Fe4 C116 C120 -80.0(3) . . . . ? C119 Fe4 C116 C120 -37.3(3) . . . . ? Ru2 Fe4 C116 C120 107.8(3) . . . . ? C120 C116 C117 C118 0.0(5) . . . . ? Fe4 C116 C117 C118 -60.5(3) . . . . ? C120 C116 C117 Fe4 60.5(3) . . . . ? C101 Fe4 C117 C116 -38.9(5) . . . . ? C103 Fe4 C117 C116 108.9(3) . . . . ? C102 Fe4 C117 C116 148.7(3) . . . . ? C120 Fe4 C117 C116 -38.3(3) . . . . ? C118 Fe4 C117 C116 -118.9(4) . . . . ? C119 Fe4 C117 C116 -81.8(3) . . . . ? Ru2 Fe4 C117 C116 115.0(3) . . . . ? C101 Fe4 C117 C118 80.0(5) . . . . ? C103 Fe4 C117 C118 -132.2(3) . . . . ? C102 Fe4 C117 C118 -92.5(3) . . . . ? C116 Fe4 C117 C118 118.9(4) . . . . ? C120 Fe4 C117 C118 80.6(3) . . . . ? C119 Fe4 C117 C118 37.1(2) . . . . ? Ru2 Fe4 C117 C118 -126.2(3) . . . . ? C116 C117 C118 C119 -0.1(5) . . . . ? Fe4 C117 C118 C119 -60.3(3) . . . . ? C116 C117 C118 Fe4 60.2(3) . . . . ? C101 Fe4 C118 C119 -26.9(3) . . . . ? C103 Fe4 C118 C119 177.7(2) . . . . ? C102 Fe4 C118 C119 -146.0(2) . . . . ? C117 Fe4 C118 C119 118.8(4) . . . . ? C116 Fe4 C118 C119 81.2(3) . . . . ? C120 Fe4 C118 C119 37.6(2) . . . . ? Ru2 Fe4 C118 C119 -107.7(3) . . . . ? C101 Fe4 C118 C117 -145.6(3) . . . . ? C103 Fe4 C118 C117 58.9(3) . . . . ? C102 Fe4 C118 C117 95.2(3) . . . . ? C116 Fe4 C118 C117 -37.6(3) . . . . ? C120 Fe4 C118 C117 -81.2(3) . . . . ? C119 Fe4 C118 C117 -118.8(4) . . . . ? Ru2 Fe4 C118 C117 133.5(3) . . . . ? C117 C118 C119 C120 0.1(5) . . . . ? Fe4 C118 C119 C120 -59.3(3) . . . . ? C117 C118 C119 Fe4 59.5(3) . . . . ? C101 Fe4 C119 C118 159.6(3) . . . . ? C103 Fe4 C119 C118 -5.8(6) . . . . ? C102 Fe4 C119 C118 46.3(3) . . . . ? C117 Fe4 C119 C118 -38.0(2) . . . . ? C116 Fe4 C119 C118 -81.6(3) . . . . ? C120 Fe4 C119 C118 -119.1(4) . . . . ? Ru2 Fe4 C119 C118 130.1(2) . . . . ? C101 Fe4 C119 C120 -81.3(3) . . . . ? C103 Fe4 C119 C120 113.3(5) . . . . ? C102 Fe4 C119 C120 165.4(3) . . . . ? C117 Fe4 C119 C120 81.1(3) . . . . ? C116 Fe4 C119 C120 37.5(3) . . . . ? C118 Fe4 C119 C120 119.1(4) . . . . ? Ru2 Fe4 C119 C120 -110.8(2) . . . . ? C118 C119 C120 C116 -0.2(5) . . . . ? Fe4 C119 C120 C116 -60.0(3) . . . . ? C118 C119 C120 Fe4 59.9(3) . . . . ? C117 C116 C120 C119 0.1(5) . . . . ? Fe4 C116 C120 C119 60.6(3) . . . . ? C117 C116 C120 Fe4 -60.4(3) . . . . ? C101 Fe4 C120 C119 98.8(3) . . . . ? C103 Fe4 C120 C119 -147.4(3) . . . . ? C102 Fe4 C120 C119 -51.8(8) . . . . ? C117 Fe4 C120 C119 -80.9(3) . . . . ? C116 Fe4 C120 C119 -119.1(4) . . . . ? C118 Fe4 C120 C119 -37.0(2) . . . . ? Ru2 Fe4 C120 C119 117.1(2) . . . . ? C101 Fe4 C120 C116 -142.0(3) . . . . ? C103 Fe4 C120 C116 -28.3(4) . . . . ? C102 Fe4 C120 C116 67.4(8) . . . . ? C117 Fe4 C120 C116 38.2(3) . . . . ? C118 Fe4 C120 C116 82.1(3) . . . . ? C119 Fe4 C120 C116 119.1(4) . . . . ? Ru2 Fe4 C120 C116 -123.7(2) . . . . ? C101 Ru2 C122 C121 141.6(3) . . . . ? C103 Ru2 C122 C121 27.6(4) . . . . ? C102 Ru2 C122 C121 -70.2(8) . . . . ? C125 Ru2 C122 C121 -37.8(3) . . . . ? C124 Ru2 C122 C121 -80.6(3) . . . . ? C123 Ru2 C122 C121 -117.6(4) . . . . ? Fe4 Ru2 C122 C121 124.6(3) . . . . ? C101 Ru2 C122 C123 -100.8(3) . . . . ? C103 Ru2 C122 C123 145.2(3) . . . . ? C102 Ru2 C122 C123 47.4(8) . . . . ? C121 Ru2 C122 C123 117.6(4) . . . . ? C125 Ru2 C122 C123 79.8(3) . . . . ? C124 Ru2 C122 C123 37.0(2) . . . . ? Fe4 Ru2 C122 C123 -117.8(3) . . . . ? C101 Ru2 C122 C127 21.9(4) . . . . ? C103 Ru2 C122 C127 -92.2(5) . . . . ? C102 Ru2 C122 C127 170.1(5) . . . . ? C121 Ru2 C122 C127 -119.7(6) . . . . ? C125 Ru2 C122 C127 -157.6(5) . . . . ? C124 Ru2 C122 C127 159.7(5) . . . . ? C123 Ru2 C122 C127 122.7(6) . . . . ? Fe4 Ru2 C122 C127 4.9(6) . . . . ? C121 C122 C123 C124 1.0(5) . . . . ? C127 C122 C123 C124 178.5(4) . . . . ? Ru2 C122 C123 C124 -60.7(3) . . . . ? C121 C122 C123 C128 -176.5(4) . . . . ? C127 C122 C123 C128 0.9(7) . . . . ? Ru2 C122 C123 C128 121.8(4) . . . . ? C121 C122 C123 Ru2 61.7(3) . . . . ? C127 C122 C123 Ru2 -120.8(5) . . . . ? C101 Ru2 C123 C124 -159.4(3) . . . . ? C103 Ru2 C123 C124 1.0(6) . . . . ? C102 Ru2 C123 C124 -48.3(3) . . . . ? C121 Ru2 C123 C124 80.3(3) . . . . ? C125 Ru2 C123 C124 37.9(3) . . . . ? C122 Ru2 C123 C124 117.7(4) . . . . ? Fe4 Ru2 C123 C124 -127.6(2) . . . . ? C101 Ru2 C123 C122 82.9(3) . . . . ? C103 Ru2 C123 C122 -116.8(5) . . . . ? C102 Ru2 C123 C122 -166.1(3) . . . . ? C121 Ru2 C123 C122 -37.5(3) . . . . ? C125 Ru2 C123 C122 -79.8(3) . . . . ? C124 Ru2 C123 C122 -117.7(4) . . . . ? Fe4 Ru2 C123 C122 114.6(3) . . . . ? C101 Ru2 C123 C128 -38.6(4) . . . . ? C103 Ru2 C123 C128 121.7(5) . . . . ? C102 Ru2 C123 C128 72.4(5) . . . . ? C121 Ru2 C123 C128 -159.0(5) . . . . ? C125 Ru2 C123 C128 158.7(5) . . . . ? C122 Ru2 C123 C128 -121.5(5) . . . . ? C124 Ru2 C123 C128 120.8(5) . . . . ? Fe4 Ru2 C123 C128 -6.9(5) . . . . ? C122 C123 C124 C125 -1.8(5) . . . . ? C128 C123 C124 C125 175.8(4) . . . . ? Ru2 C123 C124 C125 -62.3(3) . . . . ? C122 C123 C124 C129 -178.0(4) . . . . ? C128 C123 C124 C129 -0.4(7) . . . . ? Ru2 C123 C124 C129 121.5(4) . . . . ? C122 C123 C124 Ru2 60.5(3) . . . . ? C128 C123 C124 Ru2 -121.9(4) . . . . ? C101 Ru2 C124 C123 28.3(4) . . . . ? C103 Ru2 C124 C123 -179.6(3) . . . . ? C102 Ru2 C124 C123 145.2(3) . . . . ? C121 Ru2 C124 C123 -80.0(3) . . . . ? C125 Ru2 C124 C123 -117.1(4) . . . . ? C122 Ru2 C124 C123 -37.4(3) . . . . ? Fe4 Ru2 C124 C123 111.7(3) . . . . ? C101 Ru2 C124 C125 145.3(3) . . . . ? C103 Ru2 C124 C125 -62.5(3) . . . . ? C102 Ru2 C124 C125 -97.8(3) . . . . ? C121 Ru2 C124 C125 37.1(3) . . . . ? C122 Ru2 C124 C125 79.7(3) . . . . ? C123 Ru2 C124 C125 117.1(4) . . . . ? Fe4 Ru2 C124 C125 -131.2(3) . . . . ? C101 Ru2 C124 C129 -93.4(4) . . . . ? C103 Ru2 C124 C129 58.7(4) . . . . ? C102 Ru2 C124 C129 23.5(4) . . . . ? C121 Ru2 C124 C129 158.3(5) . . . . ? C125 Ru2 C124 C129 121.3(5) . . . . ? C122 Ru2 C124 C129 -159.1(5) . . . . ? C123 Ru2 C124 C129 -121.7(5) . . . . ? Fe4 Ru2 C124 C129 -10.0(6) . . . . ? C123 C124 C125 C121 1.9(5) . . . . ? C129 C124 C125 C121 178.1(4) . . . . ? Ru2 C124 C125 C121 -61.5(3) . . . . ? C123 C124 C125 C130 -177.8(4) . . . . ? C129 C124 C125 C130 -1.7(7) . . . . ? Ru2 C124 C125 C130 118.7(5) . . . . ? C123 C124 C125 Ru2 63.5(3) . . . . ? C129 C124 C125 Ru2 -120.4(4) . . . . ? C101 Ru2 C125 C121 36.8(5) . . . . ? C103 Ru2 C125 C121 -111.7(3) . . . . ? C102 Ru2 C125 C121 -149.7(3) . . . . ? C122 Ru2 C125 C121 38.0(3) . . . . ? C124 Ru2 C125 C121 117.9(4) . . . . ? C123 Ru2 C125 C121 80.6(3) . . . . ? Fe4 Ru2 C125 C121 -118.3(3) . . . . ? C101 Ru2 C125 C124 -81.1(5) . . . . ? C103 Ru2 C125 C124 130.4(3) . . . . ? C102 Ru2 C125 C124 92.4(3) . . . . ? C121 Ru2 C125 C124 -117.9(4) . . . . ? C122 Ru2 C125 C124 -79.9(3) . . . . ? C123 Ru2 C125 C124 -37.3(3) . . . . ? Fe4 Ru2 C125 C124 123.8(3) . . . . ? C101 Ru2 C125 C130 157.3(4) . . . . ? C103 Ru2 C125 C130 8.8(4) . . . . ? C102 Ru2 C125 C130 -29.2(4) . . . . ? C121 Ru2 C125 C130 120.5(5) . . . . ? C122 Ru2 C125 C130 158.5(5) . . . . ? C124 Ru2 C125 C130 -121.6(5) . . . . ? C123 Ru2 C125 C130 -158.9(5) . . . . ? Fe4 Ru2 C125 C130 2.2(6) . . . . ? C124 C125 C121 C122 -1.3(5) . . . . ? C130 C125 C121 C122 178.5(4) . . . . ? Ru2 C125 C121 C122 -63.2(3) . . . . ? C124 C125 C121 C126 -171.6(4) . . . . ? C130 C125 C121 C126 8.2(7) . . . . ? Ru2 C125 C121 C126 126.5(4) . . . . ? C124 C125 C121 Ru2 61.9(3) . . . . ? C130 C125 C121 Ru2 -118.3(4) . . . . ? C123 C122 C121 C125 0.2(5) . . . . ? C127 C122 C121 C125 -177.3(4) . . . . ? Ru2 C122 C121 C125 63.1(3) . . . . ? C123 C122 C121 C126 170.6(4) . . . . ? C127 C122 C121 C126 -6.9(7) . . . . ? Ru2 C122 C121 C126 -126.4(4) . . . . ? C123 C122 C121 Ru2 -62.9(3) . . . . ? C127 C122 C121 Ru2 119.5(4) . . . . ? C101 Ru2 C121 C125 -162.8(2) . . . . ? C103 Ru2 C121 C125 79.2(3) . . . . ? C102 Ru2 C121 C125 44.3(3) . . . . ? C122 Ru2 C121 C125 -116.6(4) . . . . ? C124 Ru2 C121 C125 -37.3(2) . . . . ? C123 Ru2 C121 C125 -79.2(3) . . . . ? Fe4 Ru2 C121 C125 131.7(2) . . . . ? C101 Ru2 C121 C122 -46.2(3) . . . . ? C103 Ru2 C121 C122 -164.3(3) . . . . ? C102 Ru2 C121 C122 160.8(3) . . . . ? C125 Ru2 C121 C122 116.6(4) . . . . ? C124 Ru2 C121 C122 79.2(3) . . . . ? C123 Ru2 C121 C122 37.3(3) . . . . ? Fe4 Ru2 C121 C122 -111.7(3) . . . . ? C101 Ru2 C121 C126 74.5(5) . . . . ? C103 Ru2 C121 C126 -43.5(5) . . . . ? C102 Ru2 C121 C126 -78.4(5) . . . . ? C125 Ru2 C121 C126 -122.7(6) . . . . ? C122 Ru2 C121 C126 120.7(6) . . . . ? C124 Ru2 C121 C126 -160.0(5) . . . . ? C123 Ru2 C121 C126 158.1(5) . . . . ? Fe4 Ru2 C121 C126 9.0(7) . . . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 27.62 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 0.581 _refine_diff_density_min -0.633 _refine_diff_density_rms 0.113 #===END data_23 _database_code_depnum_ccdc_archive 'CCDC 250409' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C24 H26 Fe O7 Ru' _chemical_formula_sum 'C24 H26 Fe O7 Ru' _chemical_formula_weight 583.37 _chemical_absolute_configuration unk 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.514(3) _cell_length_b 14.590(5) _cell_length_c 18.653(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2317.1(13) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 1.672 _exptl_crystal_density_method none _exptl_crystal_F_000 1184 _exptl_absorpt_coefficient_mu 1.321 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.605 _exptl_absorpt_correction_T_max 0.990 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'Frames, each covering 0.3 \% in \w' _diffrn_detector_area_resol_mean 8.192 _diffrn_standards_decay_% 0 _diffrn_reflns_number 15211 _diffrn_reflns_av_R_equivalents 0.0568 _diffrn_reflns_av_sigmaI/netI 0.0774 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 27.55 _reflns_number_total 5317 _reflns_number_gt 4118 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker-AXS, 1996)' _computing_cell_refinement 'SAINT (Bruker-AXS, 1996)' _computing_data_reduction 'SAINT and SHELXTL (Bruker-AXS, 1996)' _computing_structure_solution 'SHELXTL (Bruker-AXS, 1996)' _computing_structure_refinement 'SHELXTL (Bruker-AXS, 1996)' _computing_molecular_graphics 'SHELXTL (Bruker-AXS, 1996)' _computing_publication_material 'SHELXTL (Bruker-AXS, 1996)' _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^)+(0.0652P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.60(3) _refine_ls_number_reflns 5317 _refine_ls_number_parameters 306 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0681 _refine_ls_R_factor_gt 0.0500 _refine_ls_wR_factor_ref 0.1139 _refine_ls_wR_factor_gt 0.1091 _refine_ls_goodness_of_fit_ref 0.959 _refine_ls_restrained_S_all 0.959 _refine_ls_shift/su_max 0.000 _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 Ru Ru 0.83099(5) -0.05963(3) 0.11420(2) 0.02420(12) Uani 1 1 d . . . Fe Fe 0.87997(10) 0.09478(6) 0.18264(5) 0.0289(2) Uani 1 1 d . . . C1 C 1.0760(8) 0.0783(4) 0.2085(3) 0.0299(14) Uani 1 1 d . . . C2 C 0.8382(8) -0.0281(4) 0.2193(3) 0.0356(14) Uani 1 1 d . . . C3 C 1.0317(7) -0.1086(4) 0.1222(3) 0.0298(13) Uani 1 1 d . . . C4 C 0.9435(7) 0.0580(4) 0.0878(3) 0.0285(12) Uani 1 1 d . . . C5 C 1.0301(8) 0.0932(4) 0.0361(3) 0.0299(14) Uani 1 1 d . . . C6 C 1.0807(7) 0.0415(4) -0.0268(3) 0.0331(14) Uani 1 1 d . . . C7 C 1.2295(13) 0.0448(5) -0.1341(4) 0.069(3) Uani 1 1 d . . . H7A H 1.2956 -0.0063 -0.1182 0.104 Uiso 1 1 calc R . . H7B H 1.2922 0.0872 -0.1631 0.104 Uiso 1 1 calc R . . H7C H 1.1423 0.0211 -0.1630 0.104 Uiso 1 1 calc R . . C8 C 1.0966(8) 0.1898(4) 0.0440(3) 0.0324(14) Uani 1 1 d . . . C9 C 1.2799(9) 0.2813(4) 0.1034(4) 0.0460(18) Uani 1 1 d . . . H9A H 1.3243 0.3061 0.0590 0.069 Uiso 1 1 calc R . . H9B H 1.3629 0.2758 0.1396 0.069 Uiso 1 1 calc R . . H9C H 1.1977 0.3225 0.1211 0.069 Uiso 1 1 calc R . . C10 C 0.6993(7) -0.1924(4) 0.1081(4) 0.0405(16) Uani 1 1 d . . . C11 C 0.5875(7) -0.1255(4) 0.1292(4) 0.0322(15) Uani 1 1 d . . . C12 C 0.5737(6) -0.0595(4) 0.0732(3) 0.0278(12) Uani 1 1 d . . . C13 C 0.6761(8) -0.0868(4) 0.0152(3) 0.0363(14) Uani 1 1 d . . . C14 C 0.7555(8) -0.1685(5) 0.0377(4) 0.0444(18) Uani 1 1 d . . . C15 C 0.7374(10) -0.2771(5) 0.1504(6) 0.071(3) Uani 1 1 d . . . H15A H 0.7523 -0.2608 0.2009 0.107 Uiso 1 1 calc R . . H15B H 0.8340 -0.3048 0.1317 0.107 Uiso 1 1 calc R . . H15C H 0.6509 -0.3210 0.1462 0.107 Uiso 1 1 calc R . . C16 C 0.4958(8) -0.1254(5) 0.1978(4) 0.0484(19) Uani 1 1 d . . . H16A H 0.4099 -0.1698 0.1944 0.073 Uiso 1 1 calc R . . H16B H 0.4526 -0.0641 0.2062 0.073 Uiso 1 1 calc R . . H16C H 0.5652 -0.1422 0.2376 0.073 Uiso 1 1 calc R . . C17 C 0.4510(8) 0.0129(5) 0.0659(4) 0.0407(17) Uani 1 1 d . . . H17A H 0.4936 0.0646 0.0385 0.061 Uiso 1 1 calc R . . H17B H 0.4191 0.0340 0.1136 0.061 Uiso 1 1 calc R . . H17C H 0.3598 -0.0124 0.0407 0.061 Uiso 1 1 calc R . . C18 C 0.6826(10) -0.0423(6) -0.0555(3) 0.058(2) Uani 1 1 d . . . H18A H 0.5974 -0.0657 -0.0857 0.088 Uiso 1 1 calc R . . H18B H 0.7838 -0.0556 -0.0782 0.088 Uiso 1 1 calc R . . H18C H 0.6709 0.0241 -0.0496 0.088 Uiso 1 1 calc R . . C19 C 0.8615(9) -0.2251(5) -0.0082(5) 0.073(3) Uani 1 1 d . . . H19A H 0.9393 -0.2560 0.0220 0.109 Uiso 1 1 calc R . . H19B H 0.9154 -0.1854 -0.0427 0.109 Uiso 1 1 calc R . . H19C H 0.7994 -0.2710 -0.0340 0.109 Uiso 1 1 calc R . . C20 C 0.8074(11) 0.1824(5) 0.2645(4) 0.052(2) Uani 1 1 d . . . H20 H 0.8444 0.1779 0.3124 0.063 Uiso 1 1 calc R . . C21 C 0.6782(13) 0.1412(6) 0.2370(9) 0.117(6) Uani 1 1 d . . . H21 H 0.6066 0.1040 0.2631 0.141 Uiso 1 1 calc R . . C22 C 0.6673(17) 0.1621(10) 0.1651(12) 0.172(11) Uani 1 1 d . . . H22 H 0.5902 0.1394 0.1328 0.207 Uiso 1 1 calc R . . C23 C 0.7844(17) 0.2202(6) 0.1484(5) 0.094(5) Uani 1 1 d . . . H23 H 0.8016 0.2478 0.1030 0.113 Uiso 1 1 calc R . . C24 C 0.8759(9) 0.2327(4) 0.2094(4) 0.0475(19) Uani 1 1 d . . . H24 H 0.9682 0.2690 0.2127 0.057 Uiso 1 1 calc R . . O1 O 1.2042(5) 0.0677(3) 0.2261(2) 0.0386(10) Uani 1 1 d . . . O2 O 0.8234(6) -0.0631(3) 0.2750(2) 0.0465(11) Uani 1 1 d . . . O3 O 1.1530(5) -0.1418(3) 0.1244(3) 0.0465(12) Uani 1 1 d . . . O4 O 1.0579(6) -0.0398(3) -0.0382(3) 0.0434(12) Uani 1 1 d . . . O5 O 1.1673(8) 0.0929(3) -0.0717(2) 0.0506(13) Uani 1 1 d . . . O6 O 1.0509(9) 0.2562(3) 0.0135(3) 0.073(2) Uani 1 1 d . . . O7 O 1.2137(5) 0.1928(3) 0.0897(2) 0.0371(11) 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 Ru 0.01393(19) 0.02412(19) 0.0345(2) -0.0027(2) -0.0029(2) 0.00100(19) Fe 0.0196(4) 0.0279(4) 0.0392(5) -0.0077(4) -0.0033(4) 0.0050(3) C1 0.033(4) 0.026(3) 0.031(3) -0.001(2) -0.008(3) 0.002(3) C2 0.026(3) 0.036(3) 0.045(4) -0.012(3) 0.000(3) -0.002(3) C3 0.031(3) 0.020(3) 0.038(3) -0.002(3) -0.001(3) 0.000(2) C4 0.026(3) 0.026(3) 0.033(3) 0.002(3) -0.014(2) 0.006(3) C5 0.029(3) 0.023(3) 0.038(3) 0.003(3) -0.007(3) 0.004(3) C6 0.022(3) 0.033(3) 0.045(4) 0.000(3) -0.005(3) 0.005(3) C7 0.119(8) 0.045(4) 0.043(4) 0.000(3) 0.036(5) -0.006(5) C8 0.037(4) 0.027(3) 0.033(3) -0.003(3) -0.005(3) -0.002(3) C9 0.042(4) 0.036(3) 0.060(5) -0.005(3) 0.005(4) -0.014(3) C10 0.022(4) 0.028(3) 0.071(5) 0.001(3) -0.019(4) -0.002(2) C11 0.012(3) 0.036(3) 0.049(4) 0.002(3) -0.005(3) -0.011(2) C12 0.008(2) 0.035(3) 0.040(3) -0.003(3) -0.007(2) 0.002(3) C13 0.021(3) 0.046(3) 0.042(3) -0.006(3) -0.007(3) -0.008(3) C14 0.015(3) 0.052(4) 0.066(5) -0.033(4) -0.005(3) -0.003(3) C15 0.038(4) 0.029(4) 0.147(9) 0.016(4) -0.042(5) -0.007(3) C16 0.026(4) 0.069(5) 0.051(4) 0.020(4) -0.005(3) -0.013(3) C17 0.022(3) 0.041(4) 0.059(5) 0.003(3) -0.011(3) 0.004(3) C18 0.035(4) 0.105(6) 0.035(3) -0.004(4) -0.007(3) -0.017(5) C19 0.032(5) 0.070(5) 0.117(7) -0.062(5) -0.009(5) 0.004(4) C20 0.072(6) 0.040(4) 0.045(4) -0.006(3) 0.010(4) 0.027(4) C21 0.033(6) 0.052(5) 0.268(18) -0.065(9) 0.063(9) -0.014(5) C22 0.072(9) 0.127(12) 0.32(2) -0.169(16) -0.122(13) 0.090(9) C23 0.176(14) 0.066(6) 0.041(4) -0.011(4) -0.017(6) 0.093(8) C24 0.039(4) 0.023(3) 0.081(5) -0.008(3) 0.014(4) 0.003(3) O1 0.027(3) 0.046(3) 0.043(2) 0.000(2) -0.0096(19) 0.004(2) O2 0.050(3) 0.052(3) 0.038(2) 0.004(2) 0.001(2) -0.014(3) O3 0.021(2) 0.050(3) 0.069(3) -0.004(2) -0.004(3) 0.015(2) O4 0.035(3) 0.037(3) 0.058(3) -0.016(2) 0.009(2) -0.010(2) O5 0.077(4) 0.035(2) 0.041(2) 0.0018(19) 0.017(3) -0.008(3) O6 0.102(5) 0.029(2) 0.088(4) 0.013(3) -0.055(4) -0.009(3) O7 0.027(3) 0.027(2) 0.057(3) 0.0021(19) -0.003(2) -0.0047(18) _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 Ru C3 1.858(6) . ? Ru C2 2.014(6) . ? Ru C4 2.026(6) . ? Ru C14 2.230(6) . ? Ru C10 2.240(6) . ? Ru C11 2.302(6) . ? Ru C13 2.303(6) . ? Ru C12 2.320(5) . ? Ru Fe 2.6229(11) . ? Fe C1 1.754(7) . ? Fe C4 1.926(6) . ? Fe C2 1.951(6) . ? Fe C24 2.073(6) . ? Fe C20 2.086(6) . ? Fe C22 2.086(10) . ? Fe C23 2.102(7) . ? Fe C21 2.107(10) . ? C1 O1 1.150(8) . ? C2 O2 1.165(7) . ? C3 O3 1.142(7) . ? C4 C5 1.317(9) . ? C5 C6 1.461(9) . ? C5 C8 1.527(8) . ? C6 O4 1.220(7) . ? C6 O5 1.344(7) . ? C7 O5 1.460(8) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 O6 1.188(8) . ? C8 O7 1.312(8) . ? C9 O7 1.431(7) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.419(9) . ? C10 C14 1.440(10) . ? C10 C15 1.502(9) . ? C11 C12 1.426(9) . ? C11 C16 1.499(9) . ? C12 C13 1.446(9) . ? C12 C17 1.491(8) . ? C13 C14 1.433(10) . ? C13 C18 1.471(9) . ? C14 C19 1.492(10) . ? 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 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C21 1.355(14) . ? C20 C24 1.392(10) . ? C20 H20 0.9500 . ? C21 C22 1.38(2) . ? C21 H21 0.9500 . ? C22 C23 1.34(2) . ? C22 H22 0.9500 . ? C23 C24 1.390(12) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 Ru C2 89.0(3) . . ? C3 Ru C4 84.9(2) . . ? C2 Ru C4 91.6(2) . . ? C3 Ru C14 92.4(3) . . ? C2 Ru C14 142.6(3) . . ? C4 Ru C14 125.8(3) . . ? C3 Ru C10 97.6(2) . . ? C2 Ru C10 105.2(3) . . ? C4 Ru C10 163.0(2) . . ? C14 Ru C10 37.6(3) . . ? C3 Ru C11 131.1(2) . . ? C2 Ru C11 90.2(3) . . ? C4 Ru C11 144.0(2) . . ? C14 Ru C11 61.4(2) . . ? C10 Ru C11 36.4(2) . . ? C3 Ru C13 121.6(3) . . ? C2 Ru C13 146.8(3) . . ? C4 Ru C13 102.8(2) . . ? C14 Ru C13 36.8(2) . . ? C10 Ru C13 61.6(2) . . ? C11 Ru C13 60.7(2) . . ? C3 Ru C12 153.5(2) . . ? C2 Ru C12 110.4(2) . . ? C4 Ru C12 111.4(2) . . ? C14 Ru C12 61.2(2) . . ? C10 Ru C12 60.8(2) . . ? C11 Ru C12 35.9(2) . . ? C13 Ru C12 36.5(2) . . ? C3 Ru Fe 98.34(18) . . ? C2 Ru Fe 47.57(18) . . ? C4 Ru Fe 46.80(16) . . ? C14 Ru Fe 165.7(2) . . ? C10 Ru Fe 147.8(2) . . ? C11 Ru Fe 116.25(16) . . ? C13 Ru Fe 128.99(16) . . ? C12 Ru Fe 108.03(16) . . ? C1 Fe C4 87.0(3) . . ? C1 Fe C2 87.2(3) . . ? C4 Fe C2 96.7(3) . . ? C1 Fe C24 94.7(3) . . ? C4 Fe C24 119.7(3) . . ? C2 Fe C24 143.6(3) . . ? C1 Fe C20 99.4(3) . . ? C4 Fe C20 157.9(3) . . ? C2 Fe C20 104.6(3) . . ? C24 Fe C20 39.1(3) . . ? C1 Fe C22 159.0(4) . . ? C4 Fe C22 103.3(6) . . ? C2 Fe C22 109.2(7) . . ? C24 Fe C22 64.3(4) . . ? C20 Fe C22 64.5(5) . . ? C1 Fe C23 124.8(5) . . ? C4 Fe C23 94.1(3) . . ? C2 Fe C23 146.7(5) . . ? C24 Fe C23 38.9(3) . . ? C20 Fe C23 64.8(3) . . ? C22 Fe C23 37.5(6) . . ? C1 Fe C21 133.4(5) . . ? C4 Fe C21 139.5(5) . . ? C2 Fe C21 88.7(4) . . ? C24 Fe C21 63.8(3) . . ? C20 Fe C21 37.7(4) . . ? C22 Fe C21 38.4(6) . . ? C23 Fe C21 63.3(5) . . ? C1 Fe Ru 99.65(19) . . ? C4 Fe Ru 50.09(19) . . ? C2 Fe Ru 49.63(18) . . ? C24 Fe Ru 161.4(2) . . ? C20 Fe Ru 146.7(3) . . ? C22 Fe Ru 101.0(3) . . ? C23 Fe Ru 122.6(3) . . ? C21 Fe Ru 112.4(3) . . ? O1 C1 Fe 179.4(6) . . ? O2 C2 Fe 137.3(5) . . ? O2 C2 Ru 139.9(5) . . ? Fe C2 Ru 82.8(3) . . ? O3 C3 Ru 176.5(6) . . ? C5 C4 Fe 136.1(5) . . ? C5 C4 Ru 140.5(5) . . ? Fe C4 Ru 83.1(2) . . ? C4 C5 C6 123.5(6) . . ? C4 C5 C8 119.8(6) . . ? C6 C5 C8 116.4(6) . . ? O4 C6 O5 121.4(6) . . ? O4 C6 C5 126.4(6) . . ? O5 C6 C5 112.0(5) . . ? O5 C7 H7A 109.5 . . ? O5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? O5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? O6 C8 O7 122.2(6) . . ? O6 C8 C5 125.8(6) . . ? O7 C8 C5 112.0(5) . . ? O7 C9 H9A 109.5 . . ? O7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? O7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C14 108.1(6) . . ? C11 C10 C15 124.4(7) . . ? C14 C10 C15 127.3(7) . . ? C11 C10 Ru 74.2(3) . . ? C14 C10 Ru 70.8(4) . . ? C15 C10 Ru 125.2(5) . . ? C10 C11 C12 108.4(6) . . ? C10 C11 C16 125.9(6) . . ? C12 C11 C16 125.6(6) . . ? C10 C11 Ru 69.5(3) . . ? C12 C11 Ru 72.7(3) . . ? C16 C11 Ru 124.9(4) . . ? C11 C12 C13 108.2(5) . . ? C11 C12 C17 127.1(6) . . ? C13 C12 C17 123.3(6) . . ? C11 C12 Ru 71.3(3) . . ? C13 C12 Ru 71.1(3) . . ? C17 C12 Ru 133.8(4) . . ? C14 C13 C12 107.2(6) . . ? C14 C13 C18 127.7(7) . . ? C12 C13 C18 124.8(6) . . ? C14 C13 Ru 68.8(3) . . ? C12 C13 Ru 72.4(3) . . ? C18 C13 Ru 128.4(5) . . ? C13 C14 C10 108.1(6) . . ? C13 C14 C19 125.2(8) . . ? C10 C14 C19 126.2(7) . . ? C13 C14 Ru 74.4(4) . . ? C10 C14 Ru 71.6(3) . . ? C19 C14 Ru 125.9(5) . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 C24 107.1(9) . . ? C21 C20 Fe 72.0(5) . . ? C24 C20 Fe 70.0(4) . . ? C21 C20 H20 126.4 . . ? C24 C20 H20 126.4 . . ? Fe C20 H20 123.2 . . ? C20 C21 C22 108.9(12) . . ? C20 C21 Fe 70.3(5) . . ? C22 C21 Fe 70.0(7) . . ? C20 C21 H21 125.5 . . ? C22 C21 H21 125.5 . . ? Fe C21 H21 125.8 . . ? C23 C22 C21 108.3(10) . . ? C23 C22 Fe 71.9(6) . . ? C21 C22 Fe 71.6(7) . . ? C23 C22 H22 125.8 . . ? C21 C22 H22 125.8 . . ? Fe C22 H22 122.3 . . ? C22 C23 C24 108.0(11) . . ? C22 C23 Fe 70.7(6) . . ? C24 C23 Fe 69.5(4) . . ? C22 C23 H23 126.0 . . ? C24 C23 H23 126.0 . . ? Fe C23 H23 125.5 . . ? C23 C24 C20 107.5(8) . . ? C23 C24 Fe 71.7(4) . . ? C20 C24 Fe 70.9(4) . . ? C23 C24 H24 126.2 . . ? C20 C24 H24 126.2 . . ? Fe C24 H24 122.8 . . ? C6 O5 C7 115.3(5) . . ? C8 O7 C9 116.5(5) . . ? 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 C3 Ru Fe C1 -3.0(3) . . . . ? C2 Ru Fe C1 77.9(3) . . . . ? C4 Ru Fe C1 -77.8(3) . . . . ? C14 Ru Fe C1 -141.6(8) . . . . ? C10 Ru Fe C1 116.0(4) . . . . ? C11 Ru Fe C1 141.5(3) . . . . ? C13 Ru Fe C1 -146.2(3) . . . . ? C12 Ru Fe C1 179.4(3) . . . . ? C3 Ru Fe C4 74.8(3) . . . . ? C2 Ru Fe C4 155.7(3) . . . . ? C14 Ru Fe C4 -63.8(8) . . . . ? C10 Ru Fe C4 -166.2(4) . . . . ? C11 Ru Fe C4 -140.7(3) . . . . ? C13 Ru Fe C4 -68.4(3) . . . . ? C12 Ru Fe C4 -102.8(3) . . . . ? C3 Ru Fe C2 -80.9(3) . . . . ? C4 Ru Fe C2 -155.7(3) . . . . ? C14 Ru Fe C2 140.5(8) . . . . ? C10 Ru Fe C2 38.1(4) . . . . ? C11 Ru Fe C2 63.6(3) . . . . ? C13 Ru Fe C2 135.9(4) . . . . ? C12 Ru Fe C2 101.5(3) . . . . ? C3 Ru Fe C24 137.4(7) . . . . ? C2 Ru Fe C24 -141.7(7) . . . . ? C4 Ru Fe C24 62.6(7) . . . . ? C14 Ru Fe C24 -1.3(10) . . . . ? C10 Ru Fe C24 -103.7(7) . . . . ? C11 Ru Fe C24 -78.1(7) . . . . ? C13 Ru Fe C24 -5.8(7) . . . . ? C12 Ru Fe C24 -40.2(7) . . . . ? C3 Ru Fe C20 -127.2(5) . . . . ? C2 Ru Fe C20 -46.3(5) . . . . ? C4 Ru Fe C20 158.0(5) . . . . ? C14 Ru Fe C20 94.1(9) . . . . ? C10 Ru Fe C20 -8.3(5) . . . . ? C11 Ru Fe C20 17.3(4) . . . . ? C13 Ru Fe C20 89.6(5) . . . . ? C12 Ru Fe C20 55.2(4) . . . . ? C3 Ru Fe C22 173.1(8) . . . . ? C2 Ru Fe C22 -106.0(8) . . . . ? C4 Ru Fe C22 98.3(8) . . . . ? C14 Ru Fe C22 34.5(11) . . . . ? C10 Ru Fe C22 -67.9(8) . . . . ? C11 Ru Fe C22 -42.4(8) . . . . ? C13 Ru Fe C22 29.9(8) . . . . ? C12 Ru Fe C22 -4.5(8) . . . . ? C3 Ru Fe C23 139.8(5) . . . . ? C2 Ru Fe C23 -139.3(5) . . . . ? C4 Ru Fe C23 65.0(5) . . . . ? C14 Ru Fe C23 1.2(9) . . . . ? C10 Ru Fe C23 -101.2(5) . . . . ? C11 Ru Fe C23 -75.7(5) . . . . ? C13 Ru Fe C23 -3.4(5) . . . . ? C12 Ru Fe C23 -37.8(5) . . . . ? C3 Ru Fe C21 -148.5(6) . . . . ? C2 Ru Fe C21 -67.6(6) . . . . ? C4 Ru Fe C21 136.7(6) . . . . ? C14 Ru Fe C21 72.9(9) . . . . ? C10 Ru Fe C21 -29.5(6) . . . . ? C11 Ru Fe C21 -4.0(6) . . . . ? C13 Ru Fe C21 68.3(6) . . . . ? C12 Ru Fe C21 33.9(6) . . . . ? C1 Fe C2 O2 75.7(9) . . . . ? C4 Fe C2 O2 162.3(9) . . . . ? C24 Fe C2 O2 -18.5(12) . . . . ? C20 Fe C2 O2 -23.3(10) . . . . ? C22 Fe C2 O2 -91.0(10) . . . . ? C23 Fe C2 O2 -89.5(10) . . . . ? C21 Fe C2 O2 -57.9(10) . . . . ? Ru Fe C2 O2 -179.1(10) . . . . ? C1 Fe C2 Ru -105.2(3) . . . . ? C4 Fe C2 Ru -18.5(3) . . . . ? C24 Fe C2 Ru 160.6(4) . . . . ? C20 Fe C2 Ru 155.8(3) . . . . ? C22 Fe C2 Ru 88.2(5) . . . . ? C23 Fe C2 Ru 89.6(5) . . . . ? C21 Fe C2 Ru 121.2(5) . . . . ? C3 Ru C2 O2 -78.6(9) . . . . ? C4 Ru C2 O2 -163.4(9) . . . . ? C14 Ru C2 O2 14.0(12) . . . . ? C10 Ru C2 O2 19.0(10) . . . . ? C11 Ru C2 O2 52.5(9) . . . . ? C13 Ru C2 O2 79.9(10) . . . . ? C12 Ru C2 O2 82.9(9) . . . . ? Fe Ru C2 O2 179.1(11) . . . . ? C3 Ru C2 Fe 102.3(3) . . . . ? C4 Ru C2 Fe 17.5(3) . . . . ? C14 Ru C2 Fe -165.1(3) . . . . ? C10 Ru C2 Fe -160.1(2) . . . . ? C11 Ru C2 Fe -126.6(2) . . . . ? C13 Ru C2 Fe -99.2(4) . . . . ? C12 Ru C2 Fe -96.2(3) . . . . ? C1 Fe C4 C5 -69.7(7) . . . . ? C2 Fe C4 C5 -156.6(7) . . . . ? C24 Fe C4 C5 24.0(8) . . . . ? C20 Fe C4 C5 38.2(12) . . . . ? C22 Fe C4 C5 91.8(8) . . . . ? C23 Fe C4 C5 55.0(8) . . . . ? C21 Fe C4 C5 107.5(8) . . . . ? Ru Fe C4 C5 -175.0(7) . . . . ? C1 Fe C4 Ru 105.2(2) . . . . ? C2 Fe C4 Ru 18.4(3) . . . . ? C24 Fe C4 Ru -161.0(3) . . . . ? C20 Fe C4 Ru -146.8(8) . . . . ? C22 Fe C4 Ru -93.2(6) . . . . ? C23 Fe C4 Ru -130.0(5) . . . . ? C21 Fe C4 Ru -77.6(5) . . . . ? C3 Ru C4 C5 68.0(7) . . . . ? C2 Ru C4 C5 156.8(7) . . . . ? C14 Ru C4 C5 -21.3(8) . . . . ? C10 Ru C4 C5 -31.2(12) . . . . ? C11 Ru C4 C5 -110.5(7) . . . . ? C13 Ru C4 C5 -53.3(7) . . . . ? C12 Ru C4 C5 -90.5(7) . . . . ? Fe Ru C4 C5 174.5(8) . . . . ? C3 Ru C4 Fe -106.5(2) . . . . ? C2 Ru C4 Fe -17.7(2) . . . . ? C14 Ru C4 Fe 164.2(2) . . . . ? C10 Ru C4 Fe 154.3(7) . . . . ? C11 Ru C4 Fe 75.0(4) . . . . ? C13 Ru C4 Fe 132.2(2) . . . . ? C12 Ru C4 Fe 95.0(2) . . . . ? Fe C4 C5 C6 168.9(5) . . . . ? Ru C4 C5 C6 -3.2(11) . . . . ? Fe C4 C5 C8 -4.9(10) . . . . ? Ru C4 C5 C8 -177.0(5) . . . . ? C4 C5 C6 O4 -4.1(10) . . . . ? C8 C5 C6 O4 169.8(6) . . . . ? C4 C5 C6 O5 179.8(6) . . . . ? C8 C5 C6 O5 -6.3(8) . . . . ? C4 C5 C8 O6 -105.9(9) . . . . ? C6 C5 C8 O6 79.9(9) . . . . ? C4 C5 C8 O7 73.9(8) . . . . ? C6 C5 C8 O7 -100.3(6) . . . . ? C3 Ru C10 C11 159.8(4) . . . . ? C2 Ru C10 C11 68.8(4) . . . . ? C4 Ru C10 C11 -102.9(8) . . . . ? C14 Ru C10 C11 -116.1(5) . . . . ? C13 Ru C10 C11 -78.2(4) . . . . ? C12 Ru C10 C11 -36.4(4) . . . . ? Fe Ru C10 C11 40.7(6) . . . . ? C3 Ru C10 C14 -84.1(4) . . . . ? C2 Ru C10 C14 -175.1(4) . . . . ? C4 Ru C10 C14 13.2(9) . . . . ? C11 Ru C10 C14 116.1(5) . . . . ? C13 Ru C10 C14 37.9(4) . . . . ? C12 Ru C10 C14 79.7(4) . . . . ? Fe Ru C10 C14 156.8(3) . . . . ? C3 Ru C10 C15 38.6(8) . . . . ? C2 Ru C10 C15 -52.4(8) . . . . ? C4 Ru C10 C15 135.8(9) . . . . ? C14 Ru C10 C15 122.6(8) . . . . ? C11 Ru C10 C15 -121.2(9) . . . . ? C13 Ru C10 C15 160.5(8) . . . . ? C12 Ru C10 C15 -157.6(8) . . . . ? Fe Ru C10 C15 -80.6(7) . . . . ? C14 C10 C11 C12 -0.5(7) . . . . ? C15 C10 C11 C12 -175.2(6) . . . . ? Ru C10 C11 C12 62.7(4) . . . . ? C14 C10 C11 C16 177.9(6) . . . . ? C15 C10 C11 C16 3.2(10) . . . . ? Ru C10 C11 C16 -118.9(6) . . . . ? C14 C10 C11 Ru -63.1(4) . . . . ? C15 C10 C11 Ru 122.1(6) . . . . ? C3 Ru C11 C10 -27.0(5) . . . . ? C2 Ru C11 C10 -115.9(4) . . . . ? C4 Ru C11 C10 151.0(4) . . . . ? C14 Ru C11 C10 38.6(4) . . . . ? C13 Ru C11 C10 80.9(4) . . . . ? C12 Ru C11 C10 118.1(6) . . . . ? Fe Ru C11 C10 -157.3(4) . . . . ? C3 Ru C11 C12 -145.1(4) . . . . ? C2 Ru C11 C12 126.1(4) . . . . ? C4 Ru C11 C12 33.0(6) . . . . ? C14 Ru C11 C12 -79.5(4) . . . . ? C10 Ru C11 C12 -118.1(6) . . . . ? C13 Ru C11 C12 -37.2(3) . . . . ? Fe Ru C11 C12 84.7(4) . . . . ? C3 Ru C11 C16 93.2(6) . . . . ? C2 Ru C11 C16 4.3(6) . . . . ? C4 Ru C11 C16 -88.8(6) . . . . ? C14 Ru C11 C16 158.8(6) . . . . ? C10 Ru C11 C16 120.2(7) . . . . ? C13 Ru C11 C16 -158.9(6) . . . . ? C12 Ru C11 C16 -121.8(7) . . . . ? Fe Ru C11 C16 -37.1(6) . . . . ? C10 C11 C12 C13 1.4(7) . . . . ? C16 C11 C12 C13 -177.0(6) . . . . ? Ru C11 C12 C13 62.0(4) . . . . ? C10 C11 C12 C17 168.0(6) . . . . ? C16 C11 C12 C17 -10.4(10) . . . . ? Ru C11 C12 C17 -131.4(6) . . . . ? C10 C11 C12 Ru -60.6(4) . . . . ? C16 C11 C12 Ru 121.0(6) . . . . ? C3 Ru C12 C11 75.2(7) . . . . ? C2 Ru C12 C11 -59.6(4) . . . . ? C4 Ru C12 C11 -159.9(4) . . . . ? C14 Ru C12 C11 80.1(4) . . . . ? C10 Ru C12 C11 36.9(4) . . . . ? C13 Ru C12 C11 117.6(5) . . . . ? Fe Ru C12 C11 -110.1(3) . . . . ? C3 Ru C12 C13 -42.4(7) . . . . ? C2 Ru C12 C13 -177.2(4) . . . . ? C4 Ru C12 C13 82.5(4) . . . . ? C14 Ru C12 C13 -37.5(4) . . . . ? C10 Ru C12 C13 -80.7(4) . . . . ? C11 Ru C12 C13 -117.6(5) . . . . ? Fe Ru C12 C13 132.3(3) . . . . ? C3 Ru C12 C17 -160.8(6) . . . . ? C2 Ru C12 C17 64.4(6) . . . . ? C4 Ru C12 C17 -35.9(6) . . . . ? C14 Ru C12 C17 -156.0(7) . . . . ? C10 Ru C12 C17 160.8(7) . . . . ? C11 Ru C12 C17 124.0(8) . . . . ? C13 Ru C12 C17 -118.4(8) . . . . ? Fe Ru C12 C17 13.9(6) . . . . ? C11 C12 C13 C14 -1.7(7) . . . . ? C17 C12 C13 C14 -169.0(6) . . . . ? Ru C12 C13 C14 60.3(4) . . . . ? C11 C12 C13 C18 173.0(6) . . . . ? C17 C12 C13 C18 5.7(9) . . . . ? Ru C12 C13 C18 -125.0(6) . . . . ? C11 C12 C13 Ru -62.1(4) . . . . ? C17 C12 C13 Ru 130.6(6) . . . . ? C3 Ru C13 C14 42.3(5) . . . . ? C2 Ru C13 C14 -112.2(5) . . . . ? C4 Ru C13 C14 134.1(4) . . . . ? C10 Ru C13 C14 -38.7(4) . . . . ? C11 Ru C13 C14 -80.4(4) . . . . ? C12 Ru C13 C14 -117.1(6) . . . . ? Fe Ru C13 C14 178.1(3) . . . . ? C3 Ru C13 C12 159.3(4) . . . . ? C2 Ru C13 C12 4.8(6) . . . . ? C4 Ru C13 C12 -108.8(4) . . . . ? C14 Ru C13 C12 117.1(6) . . . . ? C10 Ru C13 C12 78.4(4) . . . . ? C11 Ru C13 C12 36.6(4) . . . . ? Fe Ru C13 C12 -64.8(4) . . . . ? C3 Ru C13 C18 -79.8(7) . . . . ? C2 Ru C13 C18 125.7(7) . . . . ? C4 Ru C13 C18 12.1(7) . . . . ? C14 Ru C13 C18 -122.0(9) . . . . ? C10 Ru C13 C18 -160.7(8) . . . . ? C11 Ru C13 C18 157.5(8) . . . . ? C12 Ru C13 C18 120.9(8) . . . . ? Fe Ru C13 C18 56.1(7) . . . . ? C12 C13 C14 C10 1.5(7) . . . . ? C18 C13 C14 C10 -173.0(6) . . . . ? Ru C13 C14 C10 64.1(4) . . . . ? C12 C13 C14 C19 174.1(6) . . . . ? C18 C13 C14 C19 -0.4(11) . . . . ? Ru C13 C14 C19 -123.3(7) . . . . ? C12 C13 C14 Ru -62.7(4) . . . . ? C18 C13 C14 Ru 122.8(7) . . . . ? C11 C10 C14 C13 -0.6(7) . . . . ? C15 C10 C14 C13 173.9(6) . . . . ? Ru C10 C14 C13 -66.0(4) . . . . ? C11 C10 C14 C19 -173.2(6) . . . . ? C15 C10 C14 C19 1.4(11) . . . . ? Ru C10 C14 C19 121.5(7) . . . . ? C11 C10 C14 Ru 65.3(4) . . . . ? C15 C10 C14 Ru -120.1(6) . . . . ? C3 Ru C14 C13 -145.0(4) . . . . ? C2 Ru C14 C13 123.5(5) . . . . ? C4 Ru C14 C13 -59.6(5) . . . . ? C10 Ru C14 C13 115.7(5) . . . . ? C11 Ru C14 C13 78.3(4) . . . . ? C12 Ru C14 C13 37.1(4) . . . . ? Fe Ru C14 C13 -5.9(10) . . . . ? C3 Ru C14 C10 99.3(4) . . . . ? C2 Ru C14 C10 7.8(6) . . . . ? C4 Ru C14 C10 -175.3(3) . . . . ? C11 Ru C14 C10 -37.3(3) . . . . ? C13 Ru C14 C10 -115.7(5) . . . . ? C12 Ru C14 C10 -78.5(4) . . . . ? Fe Ru C14 C10 -121.6(8) . . . . ? C3 Ru C14 C19 -22.5(8) . . . . ? C2 Ru C14 C19 -114.0(8) . . . . ? C4 Ru C14 C19 62.9(8) . . . . ? C10 Ru C14 C19 -121.8(9) . . . . ? C11 Ru C14 C19 -159.2(9) . . . . ? C13 Ru C14 C19 122.5(10) . . . . ? C12 Ru C14 C19 159.7(9) . . . . ? Fe Ru C14 C19 116.6(8) . . . . ? C1 Fe C20 C21 -157.5(8) . . . . ? C4 Fe C20 C21 96.9(12) . . . . ? C2 Fe C20 C21 -68.0(8) . . . . ? C24 Fe C20 C21 116.6(9) . . . . ? C22 Fe C20 C21 36.7(9) . . . . ? C23 Fe C20 C21 78.3(9) . . . . ? Ru Fe C20 C21 -33.2(9) . . . . ? C1 Fe C20 C24 85.9(5) . . . . ? C4 Fe C20 C24 -19.7(12) . . . . ? C2 Fe C20 C24 175.5(5) . . . . ? C22 Fe C20 C24 -79.9(8) . . . . ? C23 Fe C20 C24 -38.3(6) . . . . ? C21 Fe C20 C24 -116.6(9) . . . . ? Ru Fe C20 C24 -149.8(4) . . . . ? C24 C20 C21 C22 2.0(10) . . . . ? Fe C20 C21 C22 -59.5(7) . . . . ? C24 C20 C21 Fe 61.5(5) . . . . ? C1 Fe C21 C20 31.3(9) . . . . ? C4 Fe C21 C20 -144.9(6) . . . . ? C2 Fe C21 C20 116.2(7) . . . . ? C24 Fe C21 C20 -38.9(5) . . . . ? C22 Fe C21 C20 -119.8(11) . . . . ? C23 Fe C21 C20 -82.6(7) . . . . ? Ru Fe C21 C20 161.0(5) . . . . ? C1 Fe C21 C22 151.1(8) . . . . ? C4 Fe C21 C22 -25.0(10) . . . . ? C2 Fe C21 C22 -123.9(9) . . . . ? C24 Fe C21 C22 80.9(8) . . . . ? C20 Fe C21 C22 119.8(11) . . . . ? C23 Fe C21 C22 37.3(7) . . . . ? Ru Fe C21 C22 -79.1(8) . . . . ? C20 C21 C22 C23 -3.3(12) . . . . ? Fe C21 C22 C23 -62.9(8) . . . . ? C20 C21 C22 Fe 59.7(7) . . . . ? C1 Fe C22 C23 39(3) . . . . ? C4 Fe C22 C23 -79.2(8) . . . . ? C2 Fe C22 C23 178.7(7) . . . . ? C24 Fe C22 C23 37.6(6) . . . . ? C20 Fe C22 C23 81.2(7) . . . . ? C21 Fe C22 C23 117.2(9) . . . . ? Ru Fe C22 C23 -130.5(7) . . . . ? C1 Fe C22 C21 -79(2) . . . . ? C4 Fe C22 C21 163.6(7) . . . . ? C2 Fe C22 C21 61.5(8) . . . . ? C24 Fe C22 C21 -79.6(6) . . . . ? C20 Fe C22 C21 -36.0(6) . . . . ? C23 Fe C22 C21 -117.2(9) . . . . ? Ru Fe C22 C21 112.3(7) . . . . ? C21 C22 C23 C24 3.1(12) . . . . ? Fe C22 C23 C24 -59.6(6) . . . . ? C21 C22 C23 Fe 62.8(8) . . . . ? C1 Fe C23 C22 -164.2(9) . . . . ? C4 Fe C23 C22 106.6(9) . . . . ? C2 Fe C23 C22 -2.3(12) . . . . ? C24 Fe C23 C22 -118.8(11) . . . . ? C20 Fe C23 C22 -80.3(9) . . . . ? C21 Fe C23 C22 -38.2(8) . . . . ? Ru Fe C23 C22 62.4(9) . . . . ? C1 Fe C23 C24 -45.4(7) . . . . ? C4 Fe C23 C24 -134.6(6) . . . . ? C2 Fe C23 C24 116.5(8) . . . . ? C20 Fe C23 C24 38.5(5) . . . . ? C22 Fe C23 C24 118.8(11) . . . . ? C21 Fe C23 C24 80.6(6) . . . . ? Ru Fe C23 C24 -178.8(4) . . . . ? C22 C23 C24 C20 -1.9(9) . . . . ? Fe C23 C24 C20 -62.3(5) . . . . ? C22 C23 C24 Fe 60.4(6) . . . . ? C21 C20 C24 C23 -0.1(8) . . . . ? Fe C20 C24 C23 62.7(5) . . . . ? C21 C20 C24 Fe -62.9(5) . . . . ? C1 Fe C24 C23 144.1(7) . . . . ? C4 Fe C24 C23 54.9(7) . . . . ? C2 Fe C24 C23 -124.1(8) . . . . ? C20 Fe C24 C23 -116.7(9) . . . . ? C22 Fe C24 C23 -36.3(9) . . . . ? C21 Fe C24 C23 -79.2(8) . . . . ? Ru Fe C24 C23 3.2(11) . . . . ? C1 Fe C24 C20 -99.1(5) . . . . ? C4 Fe C24 C20 171.6(5) . . . . ? C2 Fe C24 C20 -7.4(8) . . . . ? C22 Fe C24 C20 80.5(9) . . . . ? C23 Fe C24 C20 116.7(9) . . . . ? C21 Fe C24 C20 37.6(7) . . . . ? Ru Fe C24 C20 120.0(7) . . . . ? O4 C6 O5 C7 0.5(10) . . . . ? C5 C6 O5 C7 176.8(7) . . . . ? O6 C8 O7 C9 2.6(10) . . . . ? C5 C8 O7 C9 -177.2(5) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.55 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.048 _refine_diff_density_min -2.659 _refine_diff_density_rms 0.145 #===END data_25 _database_code_depnum_ccdc_archive 'CCDC 250410' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C20 H23 Fe O3 Ru, B F4' _chemical_formula_sum 'C20 H23 B F4 Fe O3 Ru' _chemical_formula_weight 555.11 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' F F 0.0171 0.0103 '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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.5308(2) _cell_length_b 12.6289(2) _cell_length_c 15.15240(10) _cell_angle_alpha 90.00 _cell_angle_beta 114.9120(10) _cell_angle_gamma 90.00 _cell_volume 4257.40(9) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 164 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 1.732 _exptl_crystal_density_method none _exptl_crystal_F_000 2224 _exptl_absorpt_coefficient_mu 1.444 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.592 _exptl_absorpt_correction_T_max 0.864 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'Frames each covering 0.3 \% in \w' _diffrn_detector_area_resol_mean 8.192 _diffrn_standards_decay_% 0 _diffrn_reflns_number 13119 _diffrn_reflns_av_R_equivalents 0.0279 _diffrn_reflns_av_sigmaI/netI 0.0355 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 27.47 _reflns_number_total 4856 _reflns_number_gt 3990 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker-AXS, 1996)' _computing_cell_refinement 'SAINT (Bruker-AXS, 1996)' _computing_data_reduction 'SAINT and SHELXTL (Bruker-AXS, 1996)' _computing_structure_solution 'SHELXTL (Bruker-AXS, 1996)' _computing_structure_refinement 'SHELXTL (Bruker-AXS, 1996)' _computing_molecular_graphics 'SHELXTL (Bruker-AXS, 1996)' _computing_publication_material 'SHELXTL (Bruker-AXS, 1996)' _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^)+(0.0351P)^2^] 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_number_reflns 4856 _refine_ls_number_parameters 285 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0374 _refine_ls_R_factor_gt 0.0273 _refine_ls_wR_factor_ref 0.0660 _refine_ls_wR_factor_gt 0.0629 _refine_ls_goodness_of_fit_ref 0.990 _refine_ls_restrained_S_all 0.990 _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 Ru1 Ru 0.139798(8) 0.691735(14) 0.664352(13) 0.01971(6) Uani 1 1 d . . . Fe1 Fe 0.124113(16) 0.77639(3) 0.49160(2) 0.02439(9) Uani 1 1 d . . . C1 C 0.18533(12) 0.5706(2) 0.6628(2) 0.0339(6) Uani 1 1 d . . . C2 C 0.17992(12) 0.6969(2) 0.47973(19) 0.0316(6) Uani 1 1 d . . . C3 C 0.08921(11) 0.6518(2) 0.51665(18) 0.0296(5) Uani 1 1 d . . . C4 C 0.17823(11) 0.8244(2) 0.62069(18) 0.0256(5) Uani 1 1 d D . . H4A H 0.1681(11) 0.8881(16) 0.6409(18) 0.031 Uiso 1 1 d D . . C5 C 0.22835(11) 0.7722(2) 0.68594(19) 0.0308(6) Uani 1 1 d D . . H5A H 0.2509(11) 0.7226(19) 0.6663(19) 0.037 Uiso 1 1 d D . . H5B H 0.2484(11) 0.798(2) 0.7509(14) 0.037 Uiso 1 1 d D . . C10 C 0.11947(16) 0.8732(3) 0.3778(2) 0.0527(9) Uani 1 1 d . . . H10 H 0.1512 0.8801 0.3579 0.063 Uiso 1 1 calc R . . C11 C 0.07234(15) 0.7979(3) 0.3423(2) 0.0526(9) Uani 1 1 d . . . H11 H 0.0667 0.7453 0.2944 0.063 Uiso 1 1 calc R . . C12 C 0.03525(14) 0.8154(3) 0.3914(2) 0.0499(8) Uani 1 1 d . . . H12 H 0.0001 0.7764 0.3817 0.060 Uiso 1 1 calc R . . C13 C 0.05908(14) 0.9001(3) 0.4569(2) 0.0447(8) Uani 1 1 d . . . H13 H 0.0430 0.9277 0.4993 0.054 Uiso 1 1 calc R . . C14 C 0.11095(16) 0.9369(2) 0.4485(2) 0.0507(8) Uani 1 1 d . . . H14 H 0.1358 0.9941 0.4837 0.061 Uiso 1 1 calc R . . C20 C 0.14439(11) 0.6547(2) 0.80877(17) 0.0267(5) Uani 1 1 d . . . C21 C 0.09015(11) 0.6080(2) 0.73602(17) 0.0264(5) Uani 1 1 d . . . C22 C 0.05207(10) 0.69208(19) 0.68149(17) 0.0249(5) Uani 1 1 d . . . C23 C 0.08229(11) 0.79088(19) 0.71860(17) 0.0239(5) Uani 1 1 d . . . C24 C 0.13898(11) 0.7672(2) 0.79817(17) 0.0264(5) Uani 1 1 d . . . C30 C 0.19458(13) 0.5968(3) 0.8886(2) 0.0456(8) Uani 1 1 d . . . H30A H 0.1970 0.5243 0.8674 0.068 Uiso 1 1 calc R . . H30B H 0.1868 0.5949 0.9469 0.068 Uiso 1 1 calc R . . H30C H 0.2327 0.6335 0.9035 0.068 Uiso 1 1 calc R . . C31 C 0.07504(13) 0.4921(2) 0.7280(2) 0.0413(7) Uani 1 1 d . . . H31A H 0.0579 0.4741 0.7740 0.062 Uiso 1 1 calc R . . H31B H 0.1116 0.4504 0.7433 0.062 Uiso 1 1 calc R . . H31C H 0.0458 0.4760 0.6616 0.062 Uiso 1 1 calc R . . C32 C -0.01100(11) 0.6811(2) 0.60396(19) 0.0355(6) Uani 1 1 d . . . H32A H -0.0196 0.7392 0.5572 0.053 Uiso 1 1 calc R . . H32B H -0.0394 0.6835 0.6340 0.053 Uiso 1 1 calc R . . H32C H -0.0151 0.6133 0.5702 0.053 Uiso 1 1 calc R . . C33 C 0.05647(13) 0.9003(2) 0.6911(2) 0.0343(6) Uani 1 1 d . . . H33A H 0.0188 0.8965 0.6321 0.051 Uiso 1 1 calc R . . H33B H 0.0852 0.9453 0.6790 0.051 Uiso 1 1 calc R . . H33C H 0.0486 0.9303 0.7443 0.051 Uiso 1 1 calc R . . C34 C 0.18316(12) 0.8462(2) 0.86294(19) 0.0380(6) Uani 1 1 d . . . H34A H 0.1747 0.8603 0.9195 0.057 Uiso 1 1 calc R . . H34B H 0.1798 0.9122 0.8269 0.057 Uiso 1 1 calc R . . H34C H 0.2240 0.8179 0.8848 0.057 Uiso 1 1 calc R . . B1 B 0.13132(14) 0.8293(3) 0.1263(2) 0.0348(7) Uani 1 1 d . . . F4 F 0.07788(7) 0.87737(15) 0.06287(13) 0.0580(5) Uani 1 1 d . . . F3 F 0.11827(9) 0.74632(16) 0.17235(14) 0.0606(5) Uani 1 1 d . . . F2 F 0.16528(8) 0.90370(15) 0.19466(14) 0.0616(5) Uani 1 1 d . . . F1 F 0.16278(9) 0.79363(18) 0.07502(14) 0.0670(6) Uani 1 1 d . . . O1 O 0.21053(10) 0.49460(18) 0.66511(17) 0.0582(6) Uani 1 1 d . . . O2 O 0.21550(9) 0.64490(16) 0.47132(16) 0.0490(5) Uani 1 1 d . . . O3 O 0.05739(9) 0.58174(17) 0.47872(14) 0.0473(5) 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 Ru1 0.02084(10) 0.01651(10) 0.02053(10) 0.00052(7) 0.00750(8) 0.00125(7) Fe1 0.02635(18) 0.0276(2) 0.01965(17) -0.00002(14) 0.01008(15) 0.00195(14) C1 0.0311(14) 0.0293(14) 0.0402(15) -0.0011(12) 0.0141(12) 0.0019(11) C2 0.0363(14) 0.0306(14) 0.0334(14) -0.0072(11) 0.0201(12) -0.0089(12) C3 0.0270(13) 0.0341(14) 0.0271(13) -0.0066(11) 0.0108(11) -0.0029(11) C4 0.0289(13) 0.0261(13) 0.0272(12) -0.0024(10) 0.0172(11) -0.0041(10) C5 0.0220(12) 0.0378(15) 0.0312(14) -0.0081(12) 0.0100(11) -0.0057(11) C10 0.070(2) 0.061(2) 0.0404(17) 0.0245(16) 0.0363(17) 0.0189(18) C11 0.058(2) 0.073(2) 0.0194(14) 0.0061(14) 0.0089(14) 0.0229(18) C12 0.0361(16) 0.075(2) 0.0299(15) 0.0096(15) 0.0050(13) 0.0176(16) C13 0.0536(18) 0.0505(19) 0.0322(15) 0.0164(14) 0.0200(14) 0.0288(15) C14 0.075(2) 0.0327(16) 0.0478(18) 0.0197(14) 0.0290(17) 0.0143(16) C20 0.0282(12) 0.0292(13) 0.0216(12) 0.0034(10) 0.0092(10) -0.0027(10) C21 0.0276(12) 0.0248(12) 0.0273(12) 0.0041(10) 0.0120(10) -0.0026(10) C22 0.0232(12) 0.0288(13) 0.0237(12) 0.0000(10) 0.0108(10) -0.0021(10) C23 0.0284(12) 0.0257(13) 0.0235(12) -0.0008(9) 0.0168(10) 0.0013(10) C24 0.0297(13) 0.0304(13) 0.0205(11) -0.0027(10) 0.0121(10) -0.0036(11) C30 0.0423(16) 0.0505(19) 0.0317(15) 0.0168(14) 0.0036(13) 0.0001(14) C31 0.0410(16) 0.0268(14) 0.0533(18) 0.0033(13) 0.0172(14) -0.0092(12) C32 0.0227(12) 0.0457(17) 0.0337(14) -0.0006(12) 0.0077(11) -0.0033(12) C33 0.0438(16) 0.0262(14) 0.0428(15) 0.0011(12) 0.0279(13) 0.0067(12) C34 0.0413(16) 0.0409(16) 0.0318(14) -0.0131(12) 0.0155(13) -0.0129(13) B1 0.0325(16) 0.0359(18) 0.0337(16) 0.0044(13) 0.0119(14) 0.0000(13) F4 0.0390(9) 0.0545(12) 0.0599(11) 0.0050(9) 0.0008(9) 0.0039(9) F3 0.0756(14) 0.0460(11) 0.0782(14) 0.0180(10) 0.0500(12) 0.0026(10) F2 0.0514(11) 0.0522(12) 0.0597(12) -0.0090(10) 0.0021(9) -0.0076(9) F1 0.0631(13) 0.0935(17) 0.0607(12) 0.0022(11) 0.0420(11) 0.0086(11) O1 0.0575(14) 0.0359(12) 0.0819(17) 0.0041(12) 0.0299(13) 0.0222(11) O2 0.0496(12) 0.0380(12) 0.0768(16) -0.0191(11) 0.0437(12) -0.0040(10) O3 0.0459(12) 0.0505(13) 0.0420(12) -0.0206(10) 0.0150(10) -0.0227(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 Ru1 C1 1.901(3) . ? Ru1 C3 2.113(2) . ? Ru1 C4 2.158(2) . ? Ru1 C20 2.194(2) . ? Ru1 C21 2.213(2) . ? Ru1 C24 2.248(2) . ? Ru1 C22 2.274(2) . ? Ru1 C23 2.283(2) . ? Ru1 C5 2.294(3) . ? Ru1 Fe1 2.7009(4) . ? Fe1 C2 1.767(3) . ? Fe1 C3 1.904(3) . ? Fe1 C4 1.941(2) . ? Fe1 C10 2.077(3) . ? Fe1 C11 2.094(3) . ? Fe1 C14 2.113(3) . ? Fe1 C12 2.124(3) . ? Fe1 C13 2.135(3) . ? C1 O1 1.134(3) . ? C2 O2 1.141(3) . ? C3 O3 1.160(3) . ? C4 C5 1.378(4) . ? C4 H4A 0.932(16) . ? C5 H5A 0.962(17) . ? C5 H5B 0.955(17) . ? C10 C11 1.417(5) . ? C10 C14 1.424(4) . ? C10 H10 0.9500 . ? C11 C12 1.414(4) . ? C11 H11 0.9500 . ? C12 C13 1.409(4) . ? C12 H12 0.9500 . ? C13 C14 1.410(4) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C20 C24 1.429(4) . ? C20 C21 1.449(3) . ? C20 C30 1.503(3) . ? C21 C22 1.426(3) . ? C21 C31 1.502(3) . ? C22 C23 1.439(3) . ? C22 C32 1.504(3) . ? C23 C24 1.437(3) . ? C23 C33 1.504(3) . ? C24 C34 1.496(3) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? 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 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? B1 F3 1.369(4) . ? B1 F1 1.381(4) . ? B1 F2 1.387(4) . ? B1 F4 1.396(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 C1 Ru1 C3 83.15(11) . . ? C1 Ru1 C4 106.63(11) . . ? C3 Ru1 C4 89.88(10) . . ? C1 Ru1 C20 93.30(11) . . ? C3 Ru1 C20 140.04(10) . . ? C4 Ru1 C20 128.72(9) . . ? C1 Ru1 C21 93.96(11) . . ? C3 Ru1 C21 101.93(10) . . ? C4 Ru1 C21 157.42(9) . . ? C20 Ru1 C21 38.39(9) . . ? C1 Ru1 C24 125.53(10) . . ? C3 Ru1 C24 146.32(9) . . ? C4 Ru1 C24 96.80(9) . . ? C20 Ru1 C24 37.51(9) . . ? C21 Ru1 C24 62.88(9) . . ? C1 Ru1 C22 126.33(10) . . ? C3 Ru1 C22 87.69(9) . . ? C4 Ru1 C22 126.17(9) . . ? C20 Ru1 C22 62.60(9) . . ? C21 Ru1 C22 37.03(8) . . ? C24 Ru1 C22 61.82(9) . . ? C1 Ru1 C23 154.39(10) . . ? C3 Ru1 C23 109.63(9) . . ? C4 Ru1 C23 95.77(9) . . ? C20 Ru1 C23 62.44(9) . . ? C21 Ru1 C23 62.23(9) . . ? C24 Ru1 C23 36.97(8) . . ? C22 Ru1 C23 36.83(8) . . ? C1 Ru1 C5 80.35(11) . . ? C3 Ru1 C5 110.81(10) . . ? C4 Ru1 C5 35.90(10) . . ? C20 Ru1 C5 107.73(9) . . ? C21 Ru1 C5 145.69(9) . . ? C24 Ru1 C5 92.93(9) . . ? C22 Ru1 C5 150.22(9) . . ? C23 Ru1 C5 113.41(9) . . ? C1 Ru1 Fe1 98.69(8) . . ? C3 Ru1 Fe1 44.55(7) . . ? C4 Ru1 Fe1 45.41(7) . . ? C20 Ru1 Fe1 167.86(7) . . ? C21 Ru1 Fe1 141.42(6) . . ? C24 Ru1 Fe1 130.88(7) . . ? C22 Ru1 Fe1 110.77(6) . . ? C23 Ru1 Fe1 105.93(6) . . ? C5 Ru1 Fe1 72.69(7) . . ? C2 Fe1 C3 89.05(11) . . ? C2 Fe1 C4 92.85(11) . . ? C3 Fe1 C4 103.36(11) . . ? C2 Fe1 C10 91.39(13) . . ? C3 Fe1 C10 141.24(13) . . ? C4 Fe1 C10 115.31(13) . . ? C2 Fe1 C11 96.15(12) . . ? C3 Fe1 C11 101.74(13) . . ? C4 Fe1 C11 153.43(13) . . ? C10 Fe1 C11 39.72(13) . . ? C2 Fe1 C14 122.55(12) . . ? C3 Fe1 C14 146.25(12) . . ? C4 Fe1 C14 87.85(12) . . ? C10 Fe1 C14 39.71(12) . . ? C11 Fe1 C14 66.27(14) . . ? C2 Fe1 C12 131.65(12) . . ? C3 Fe1 C12 85.51(13) . . ? C4 Fe1 C12 135.11(12) . . ? C10 Fe1 C12 65.74(13) . . ? C11 Fe1 C12 39.16(12) . . ? C14 Fe1 C12 65.13(14) . . ? C2 Fe1 C13 157.15(12) . . ? C3 Fe1 C13 107.57(12) . . ? C4 Fe1 C13 98.20(11) . . ? C10 Fe1 C13 65.82(12) . . ? C11 Fe1 C13 65.70(12) . . ? C14 Fe1 C13 38.76(12) . . ? C12 Fe1 C13 38.63(12) . . ? C2 Fe1 Ru1 94.21(9) . . ? C3 Fe1 Ru1 51.11(7) . . ? C4 Fe1 Ru1 52.35(7) . . ? C10 Fe1 Ru1 166.65(11) . . ? C11 Fe1 Ru1 150.74(11) . . ? C14 Fe1 Ru1 128.33(9) . . ? C12 Fe1 Ru1 117.98(9) . . ? C13 Fe1 Ru1 108.38(8) . . ? O1 C1 Ru1 175.2(3) . . ? O2 C2 Fe1 179.3(3) . . ? O3 C3 Fe1 142.8(2) . . ? O3 C3 Ru1 132.8(2) . . ? Fe1 C3 Ru1 84.34(10) . . ? C5 C4 Fe1 126.8(2) . . ? C5 C4 Ru1 77.41(16) . . ? Fe1 C4 Ru1 82.23(9) . . ? C5 C4 H4A 117.3(16) . . ? Fe1 C4 H4A 115.9(16) . . ? Ru1 C4 H4A 110.9(16) . . ? C4 C5 Ru1 66.70(14) . . ? C4 C5 H5A 123.0(16) . . ? Ru1 C5 H5A 107.4(17) . . ? C4 C5 H5B 119.4(17) . . ? Ru1 C5 H5B 110.3(17) . . ? H5A C5 H5B 116(2) . . ? C11 C10 C14 108.1(3) . . ? C11 C10 Fe1 70.76(17) . . ? C14 C10 Fe1 71.49(16) . . ? C11 C10 H10 126.0 . . ? C14 C10 H10 126.0 . . ? Fe1 C10 H10 123.4 . . ? C12 C11 C10 107.3(3) . . ? C12 C11 Fe1 71.58(16) . . ? C10 C11 Fe1 69.52(16) . . ? C12 C11 H11 126.3 . . ? C10 C11 H11 126.3 . . ? Fe1 C11 H11 124.2 . . ? C13 C12 C11 108.7(3) . . ? C13 C12 Fe1 71.09(16) . . ? C11 C12 Fe1 69.27(17) . . ? C13 C12 H12 125.6 . . ? C11 C12 H12 125.6 . . ? Fe1 C12 H12 125.6 . . ? C12 C13 C14 108.0(3) . . ? C12 C13 Fe1 70.28(17) . . ? C14 C13 Fe1 69.79(16) . . ? C12 C13 H13 126.0 . . ? C14 C13 H13 126.0 . . ? Fe1 C13 H13 125.5 . . ? C13 C14 C10 107.8(3) . . ? C13 C14 Fe1 71.45(17) . . ? C10 C14 Fe1 68.80(17) . . ? C13 C14 H14 126.1 . . ? C10 C14 H14 126.1 . . ? Fe1 C14 H14 125.2 . . ? C24 C20 C21 107.9(2) . . ? C24 C20 C30 125.4(2) . . ? C21 C20 C30 126.3(2) . . ? C24 C20 Ru1 73.32(13) . . ? C21 C20 Ru1 71.52(13) . . ? C30 C20 Ru1 125.93(19) . . ? C22 C21 C20 107.7(2) . . ? C22 C21 C31 126.9(2) . . ? C20 C21 C31 125.1(2) . . ? C22 C21 Ru1 73.80(14) . . ? C20 C21 Ru1 70.09(13) . . ? C31 C21 Ru1 126.46(19) . . ? C21 C22 C23 108.4(2) . . ? C21 C22 C32 126.2(2) . . ? C23 C22 C32 125.2(2) . . ? C21 C22 Ru1 69.16(13) . . ? C23 C22 Ru1 71.93(13) . . ? C32 C22 Ru1 128.49(17) . . ? C24 C23 C22 107.7(2) . . ? C24 C23 C33 124.7(2) . . ? C22 C23 C33 126.9(2) . . ? C24 C23 Ru1 70.22(13) . . ? C22 C23 Ru1 71.25(13) . . ? C33 C23 Ru1 131.01(17) . . ? C20 C24 C23 108.2(2) . . ? C20 C24 C34 125.6(2) . . ? C23 C24 C34 126.1(2) . . ? C20 C24 Ru1 69.17(13) . . ? C23 C24 Ru1 72.81(13) . . ? C34 C24 Ru1 126.53(17) . . ? C20 C30 H30A 109.5 . . ? C20 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C20 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C21 C31 H31A 109.5 . . ? C21 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C21 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C22 C32 H32A 109.5 . . ? C22 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C22 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C23 C33 H33A 109.5 . . ? C23 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C23 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C24 C34 H34A 109.5 . . ? C24 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C24 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? F3 B1 F1 110.1(3) . . ? F3 B1 F2 109.5(3) . . ? F1 B1 F2 109.8(2) . . ? F3 B1 F4 109.3(2) . . ? F1 B1 F4 109.9(2) . . ? F2 B1 F4 108.3(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Ru1 Fe1 C2 -14.47(12) . . . . ? C3 Ru1 Fe1 C2 -85.37(13) . . . . ? C4 Ru1 Fe1 C2 90.35(13) . . . . ? C20 Ru1 Fe1 C2 156.4(3) . . . . ? C21 Ru1 Fe1 C2 -122.16(14) . . . . ? C24 Ru1 Fe1 C2 141.04(12) . . . . ? C22 Ru1 Fe1 C2 -148.82(11) . . . . ? C23 Ru1 Fe1 C2 172.62(10) . . . . ? C5 Ru1 Fe1 C2 62.51(11) . . . . ? C1 Ru1 Fe1 C3 70.90(13) . . . . ? C4 Ru1 Fe1 C3 175.72(14) . . . . ? C20 Ru1 Fe1 C3 -118.2(3) . . . . ? C21 Ru1 Fe1 C3 -36.79(15) . . . . ? C24 Ru1 Fe1 C3 -133.60(13) . . . . ? C22 Ru1 Fe1 C3 -63.46(12) . . . . ? C23 Ru1 Fe1 C3 -102.01(12) . . . . ? C5 Ru1 Fe1 C3 147.88(13) . . . . ? C1 Ru1 Fe1 C4 -104.82(13) . . . . ? C3 Ru1 Fe1 C4 -175.72(14) . . . . ? C20 Ru1 Fe1 C4 66.1(3) . . . . ? C21 Ru1 Fe1 C4 147.49(14) . . . . ? C24 Ru1 Fe1 C4 50.69(13) . . . . ? C22 Ru1 Fe1 C4 120.83(12) . . . . ? C23 Ru1 Fe1 C4 82.27(11) . . . . ? C5 Ru1 Fe1 C4 -27.84(12) . . . . ? C1 Ru1 Fe1 C10 -129.0(4) . . . . ? C3 Ru1 Fe1 C10 160.1(4) . . . . ? C4 Ru1 Fe1 C10 -24.2(4) . . . . ? C20 Ru1 Fe1 C10 41.9(5) . . . . ? C21 Ru1 Fe1 C10 123.3(4) . . . . ? C24 Ru1 Fe1 C10 26.5(4) . . . . ? C22 Ru1 Fe1 C10 96.6(4) . . . . ? C23 Ru1 Fe1 C10 58.1(4) . . . . ? C5 Ru1 Fe1 C10 -52.0(4) . . . . ? C1 Ru1 Fe1 C11 96.1(2) . . . . ? C3 Ru1 Fe1 C11 25.2(2) . . . . ? C4 Ru1 Fe1 C11 -159.1(2) . . . . ? C20 Ru1 Fe1 C11 -93.0(4) . . . . ? C21 Ru1 Fe1 C11 -11.6(2) . . . . ? C24 Ru1 Fe1 C11 -108.4(2) . . . . ? C22 Ru1 Fe1 C11 -38.3(2) . . . . ? C23 Ru1 Fe1 C11 -76.8(2) . . . . ? C5 Ru1 Fe1 C11 173.1(2) . . . . ? C1 Ru1 Fe1 C14 -152.72(15) . . . . ? C3 Ru1 Fe1 C14 136.38(16) . . . . ? C4 Ru1 Fe1 C14 -47.90(16) . . . . ? C20 Ru1 Fe1 C14 18.2(3) . . . . ? C21 Ru1 Fe1 C14 99.59(17) . . . . ? C24 Ru1 Fe1 C14 2.79(15) . . . . ? C22 Ru1 Fe1 C14 72.93(14) . . . . ? C23 Ru1 Fe1 C14 34.37(14) . . . . ? C5 Ru1 Fe1 C14 -75.74(15) . . . . ? C1 Ru1 Fe1 C12 128.06(14) . . . . ? C3 Ru1 Fe1 C12 57.16(15) . . . . ? C4 Ru1 Fe1 C12 -127.12(14) . . . . ? C20 Ru1 Fe1 C12 -61.1(3) . . . . ? C21 Ru1 Fe1 C12 20.38(15) . . . . ? C24 Ru1 Fe1 C12 -76.43(14) . . . . ? C22 Ru1 Fe1 C12 -6.29(13) . . . . ? C23 Ru1 Fe1 C12 -44.85(13) . . . . ? C5 Ru1 Fe1 C12 -154.96(13) . . . . ? C1 Ru1 Fe1 C13 168.98(13) . . . . ? C3 Ru1 Fe1 C13 98.09(14) . . . . ? C4 Ru1 Fe1 C13 -86.19(14) . . . . ? C20 Ru1 Fe1 C13 -20.1(3) . . . . ? C21 Ru1 Fe1 C13 61.30(15) . . . . ? C24 Ru1 Fe1 C13 -35.51(13) . . . . ? C22 Ru1 Fe1 C13 34.63(12) . . . . ? C23 Ru1 Fe1 C13 -3.92(12) . . . . ? C5 Ru1 Fe1 C13 -114.03(12) . . . . ? C2 Fe1 C3 O3 -82.2(4) . . . . ? C4 Fe1 C3 O3 -174.9(4) . . . . ? C10 Fe1 C3 O3 8.9(5) . . . . ? C11 Fe1 C3 O3 13.9(4) . . . . ? C14 Fe1 C3 O3 78.5(4) . . . . ? C12 Fe1 C3 O3 49.8(4) . . . . ? C13 Fe1 C3 O3 81.9(4) . . . . ? Ru1 Fe1 C3 O3 -178.3(4) . . . . ? C2 Fe1 C3 Ru1 96.19(11) . . . . ? C4 Fe1 C3 Ru1 3.48(11) . . . . ? C10 Fe1 C3 Ru1 -172.78(15) . . . . ? C11 Fe1 C3 Ru1 -167.73(10) . . . . ? C14 Fe1 C3 Ru1 -103.1(2) . . . . ? C12 Fe1 C3 Ru1 -131.90(11) . . . . ? C13 Fe1 C3 Ru1 -99.76(10) . . . . ? C1 Ru1 C3 O3 68.8(3) . . . . ? C4 Ru1 C3 O3 175.6(3) . . . . ? C20 Ru1 C3 O3 -18.1(4) . . . . ? C21 Ru1 C3 O3 -23.8(3) . . . . ? C24 Ru1 C3 O3 -82.3(3) . . . . ? C22 Ru1 C3 O3 -58.2(3) . . . . ? C23 Ru1 C3 O3 -88.3(3) . . . . ? C5 Ru1 C3 O3 145.7(3) . . . . ? Fe1 Ru1 C3 O3 178.6(3) . . . . ? C1 Ru1 C3 Fe1 -109.82(11) . . . . ? C4 Ru1 C3 Fe1 -3.05(10) . . . . ? C20 Ru1 C3 Fe1 163.23(11) . . . . ? C21 Ru1 C3 Fe1 157.56(9) . . . . ? C24 Ru1 C3 Fe1 99.10(16) . . . . ? C22 Ru1 C3 Fe1 123.16(10) . . . . ? C23 Ru1 C3 Fe1 93.04(10) . . . . ? C5 Ru1 C3 Fe1 -32.89(12) . . . . ? C2 Fe1 C4 C5 -25.2(2) . . . . ? C3 Fe1 C4 C5 64.5(2) . . . . ? C10 Fe1 C4 C5 -118.1(2) . . . . ? C11 Fe1 C4 C5 -135.1(3) . . . . ? C14 Fe1 C4 C5 -147.7(2) . . . . ? C12 Fe1 C4 C5 161.6(2) . . . . ? C13 Fe1 C4 C5 174.8(2) . . . . ? Ru1 Fe1 C4 C5 67.9(2) . . . . ? C2 Fe1 C4 Ru1 -93.12(10) . . . . ? C3 Fe1 C4 Ru1 -3.42(11) . . . . ? C10 Fe1 C4 Ru1 173.99(11) . . . . ? C11 Fe1 C4 Ru1 157.0(2) . . . . ? C14 Fe1 C4 Ru1 144.38(11) . . . . ? C12 Fe1 C4 Ru1 93.73(17) . . . . ? C13 Fe1 C4 Ru1 106.92(11) . . . . ? C1 Ru1 C4 C5 -44.68(18) . . . . ? C3 Ru1 C4 C5 -127.49(16) . . . . ? C20 Ru1 C4 C5 63.77(19) . . . . ? C21 Ru1 C4 C5 110.3(3) . . . . ? C24 Ru1 C4 C5 85.59(16) . . . . ? C22 Ru1 C4 C5 145.46(15) . . . . ? C23 Ru1 C4 C5 122.78(16) . . . . ? Fe1 Ru1 C4 C5 -130.50(18) . . . . ? C1 Ru1 C4 Fe1 85.82(11) . . . . ? C3 Ru1 C4 Fe1 3.00(10) . . . . ? C20 Ru1 C4 Fe1 -165.73(9) . . . . ? C21 Ru1 C4 Fe1 -119.2(2) . . . . ? C24 Ru1 C4 Fe1 -143.91(9) . . . . ? C22 Ru1 C4 Fe1 -84.05(11) . . . . ? C23 Ru1 C4 Fe1 -106.72(9) . . . . ? C5 Ru1 C4 Fe1 130.50(18) . . . . ? Fe1 C4 C5 Ru1 -70.14(18) . . . . ? C1 Ru1 C5 C4 136.89(17) . . . . ? C3 Ru1 C5 C4 58.08(18) . . . . ? C20 Ru1 C5 C4 -132.71(16) . . . . ? C21 Ru1 C5 C4 -140.28(18) . . . . ? C24 Ru1 C5 C4 -97.55(16) . . . . ? C22 Ru1 C5 C4 -67.2(2) . . . . ? C23 Ru1 C5 C4 -65.72(17) . . . . ? Fe1 Ru1 C5 C4 34.56(14) . . . . ? C2 Fe1 C10 C11 98.0(2) . . . . ? C3 Fe1 C10 C11 7.8(3) . . . . ? C4 Fe1 C10 C11 -168.23(18) . . . . ? C14 Fe1 C10 C11 -117.6(3) . . . . ? C12 Fe1 C10 C11 -37.95(19) . . . . ? C13 Fe1 C10 C11 -80.5(2) . . . . ? Ru1 Fe1 C10 C11 -147.2(4) . . . . ? C2 Fe1 C10 C14 -144.4(2) . . . . ? C3 Fe1 C10 C14 125.4(2) . . . . ? C4 Fe1 C10 C14 -50.6(2) . . . . ? C11 Fe1 C10 C14 117.6(3) . . . . ? C12 Fe1 C10 C14 79.7(2) . . . . ? C13 Fe1 C10 C14 37.1(2) . . . . ? Ru1 Fe1 C10 C14 -29.6(5) . . . . ? C14 C10 C11 C12 -0.2(3) . . . . ? Fe1 C10 C11 C12 62.0(2) . . . . ? C14 C10 C11 Fe1 -62.1(2) . . . . ? C2 Fe1 C11 C12 157.9(2) . . . . ? C3 Fe1 C11 C12 67.6(2) . . . . ? C4 Fe1 C11 C12 -93.0(3) . . . . ? C10 Fe1 C11 C12 -117.4(3) . . . . ? C14 Fe1 C11 C12 -79.2(2) . . . . ? C13 Fe1 C11 C12 -36.6(2) . . . . ? Ru1 Fe1 C11 C12 47.8(3) . . . . ? C2 Fe1 C11 C10 -84.7(2) . . . . ? C3 Fe1 C11 C10 -175.05(19) . . . . ? C4 Fe1 C11 C10 24.3(4) . . . . ? C14 Fe1 C11 C10 38.20(19) . . . . ? C12 Fe1 C11 C10 117.4(3) . . . . ? C13 Fe1 C11 C10 80.8(2) . . . . ? Ru1 Fe1 C11 C10 165.17(16) . . . . ? C10 C11 C12 C13 -0.3(3) . . . . ? Fe1 C11 C12 C13 60.4(2) . . . . ? C10 C11 C12 Fe1 -60.6(2) . . . . ? C2 Fe1 C12 C13 -149.61(19) . . . . ? C3 Fe1 C12 C13 125.7(2) . . . . ? C4 Fe1 C12 C13 21.2(3) . . . . ? C10 Fe1 C12 C13 -81.0(2) . . . . ? C11 Fe1 C12 C13 -119.5(3) . . . . ? C14 Fe1 C12 C13 -37.18(18) . . . . ? Ru1 Fe1 C12 C13 84.68(19) . . . . ? C2 Fe1 C12 C11 -30.1(3) . . . . ? C3 Fe1 C12 C11 -114.8(2) . . . . ? C4 Fe1 C12 C11 140.7(2) . . . . ? C10 Fe1 C12 C11 38.5(2) . . . . ? C14 Fe1 C12 C11 82.3(2) . . . . ? C13 Fe1 C12 C11 119.5(3) . . . . ? Ru1 Fe1 C12 C11 -155.80(19) . . . . ? C11 C12 C13 C14 0.6(3) . . . . ? Fe1 C12 C13 C14 59.8(2) . . . . ? C11 C12 C13 Fe1 -59.2(2) . . . . ? C2 Fe1 C13 C12 76.8(4) . . . . ? C3 Fe1 C13 C12 -58.2(2) . . . . ? C4 Fe1 C13 C12 -165.05(19) . . . . ? C10 Fe1 C13 C12 80.8(2) . . . . ? C11 Fe1 C13 C12 37.1(2) . . . . ? C14 Fe1 C13 C12 118.9(3) . . . . ? Ru1 Fe1 C13 C12 -112.09(17) . . . . ? C2 Fe1 C13 C14 -42.0(4) . . . . ? C3 Fe1 C13 C14 -177.01(18) . . . . ? C4 Fe1 C13 C14 76.10(19) . . . . ? C10 Fe1 C13 C14 -38.0(2) . . . . ? C11 Fe1 C13 C14 -81.8(2) . . . . ? C12 Fe1 C13 C14 -118.9(3) . . . . ? Ru1 Fe1 C13 C14 129.06(17) . . . . ? C12 C13 C14 C10 -0.7(3) . . . . ? Fe1 C13 C14 C10 59.5(2) . . . . ? C12 C13 C14 Fe1 -60.1(2) . . . . ? C11 C10 C14 C13 0.5(3) . . . . ? Fe1 C10 C14 C13 -61.1(2) . . . . ? C11 C10 C14 Fe1 61.7(2) . . . . ? C2 Fe1 C14 C13 162.04(17) . . . . ? C3 Fe1 C14 C13 5.1(3) . . . . ? C4 Fe1 C14 C13 -105.96(19) . . . . ? C10 Fe1 C14 C13 118.4(3) . . . . ? C11 Fe1 C14 C13 80.2(2) . . . . ? C12 Fe1 C14 C13 37.06(18) . . . . ? Ru1 Fe1 C14 C13 -70.0(2) . . . . ? C2 Fe1 C14 C10 43.6(3) . . . . ? C3 Fe1 C14 C10 -113.3(2) . . . . ? C4 Fe1 C14 C10 135.6(2) . . . . ? C11 Fe1 C14 C10 -38.2(2) . . . . ? C12 Fe1 C14 C10 -81.3(2) . . . . ? C13 Fe1 C14 C10 -118.4(3) . . . . ? Ru1 Fe1 C14 C10 171.65(17) . . . . ? C1 Ru1 C20 C24 151.75(15) . . . . ? C3 Ru1 C20 C24 -124.98(17) . . . . ? C4 Ru1 C20 C24 37.32(18) . . . . ? C21 Ru1 C20 C24 -116.0(2) . . . . ? C22 Ru1 C20 C24 -78.56(15) . . . . ? C23 Ru1 C20 C24 -36.84(13) . . . . ? C5 Ru1 C20 C24 70.83(15) . . . . ? Fe1 Ru1 C20 C24 -19.2(4) . . . . ? C1 Ru1 C20 C21 -92.22(16) . . . . ? C3 Ru1 C20 C21 -8.9(2) . . . . ? C4 Ru1 C20 C21 153.35(15) . . . . ? C24 Ru1 C20 C21 116.0(2) . . . . ? C22 Ru1 C20 C21 37.47(14) . . . . ? C23 Ru1 C20 C21 79.19(15) . . . . ? C5 Ru1 C20 C21 -173.14(14) . . . . ? Fe1 Ru1 C20 C21 96.8(3) . . . . ? C1 Ru1 C20 C30 29.7(2) . . . . ? C3 Ru1 C20 C30 113.0(2) . . . . ? C4 Ru1 C20 C30 -84.7(3) . . . . ? C21 Ru1 C20 C30 121.9(3) . . . . ? C24 Ru1 C20 C30 -122.0(3) . . . . ? C22 Ru1 C20 C30 159.4(3) . . . . ? C23 Ru1 C20 C30 -158.9(3) . . . . ? C5 Ru1 C20 C30 -51.2(3) . . . . ? Fe1 Ru1 C20 C30 -141.3(3) . . . . ? C24 C20 C21 C22 0.1(3) . . . . ? C30 C20 C21 C22 173.8(2) . . . . ? Ru1 C20 C21 C22 -64.71(17) . . . . ? C24 C20 C21 C31 -174.0(2) . . . . ? C30 C20 C21 C31 -0.3(4) . . . . ? Ru1 C20 C21 C31 121.2(3) . . . . ? C24 C20 C21 Ru1 64.78(16) . . . . ? C30 C20 C21 Ru1 -121.5(3) . . . . ? C1 Ru1 C21 C22 -153.42(15) . . . . ? C3 Ru1 C21 C22 -69.60(15) . . . . ? C4 Ru1 C21 C22 50.6(3) . . . . ? C20 Ru1 C21 C22 116.3(2) . . . . ? C24 Ru1 C21 C22 78.33(15) . . . . ? C23 Ru1 C21 C22 36.48(13) . . . . ? C5 Ru1 C21 C22 127.91(18) . . . . ? Fe1 Ru1 C21 C22 -44.17(19) . . . . ? C1 Ru1 C21 C20 90.31(16) . . . . ? C3 Ru1 C21 C20 174.14(15) . . . . ? C4 Ru1 C21 C20 -65.7(3) . . . . ? C24 Ru1 C21 C20 -37.93(14) . . . . ? C22 Ru1 C21 C20 -116.3(2) . . . . ? C23 Ru1 C21 C20 -79.79(15) . . . . ? C5 Ru1 C21 C20 11.7(2) . . . . ? Fe1 Ru1 C21 C20 -160.43(11) . . . . ? C1 Ru1 C21 C31 -29.2(2) . . . . ? C3 Ru1 C21 C31 54.6(2) . . . . ? C4 Ru1 C21 C31 174.8(2) . . . . ? C20 Ru1 C21 C31 -119.5(3) . . . . ? C24 Ru1 C21 C31 -157.5(2) . . . . ? C22 Ru1 C21 C31 124.2(3) . . . . ? C23 Ru1 C21 C31 160.7(2) . . . . ? C5 Ru1 C21 C31 -107.9(2) . . . . ? Fe1 Ru1 C21 C31 80.0(2) . . . . ? C20 C21 C22 C23 0.7(3) . . . . ? C31 C21 C22 C23 174.7(2) . . . . ? Ru1 C21 C22 C23 -61.55(17) . . . . ? C20 C21 C22 C32 -174.6(2) . . . . ? C31 C21 C22 C32 -0.6(4) . . . . ? Ru1 C21 C22 C32 123.1(2) . . . . ? C20 C21 C22 Ru1 62.28(16) . . . . ? C31 C21 C22 Ru1 -123.8(3) . . . . ? C1 Ru1 C22 C21 33.64(19) . . . . ? C3 Ru1 C22 C21 113.40(15) . . . . ? C4 Ru1 C22 C21 -158.44(14) . . . . ? C20 Ru1 C22 C21 -38.85(14) . . . . ? C24 Ru1 C22 C21 -81.47(15) . . . . ? C23 Ru1 C22 C21 -118.7(2) . . . . ? C5 Ru1 C22 C21 -116.4(2) . . . . ? Fe1 Ru1 C22 C21 152.31(12) . . . . ? C1 Ru1 C22 C23 152.30(15) . . . . ? C3 Ru1 C22 C23 -127.95(15) . . . . ? C4 Ru1 C22 C23 -39.79(17) . . . . ? C20 Ru1 C22 C23 79.80(15) . . . . ? C21 Ru1 C22 C23 118.7(2) . . . . ? C24 Ru1 C22 C23 37.18(13) . . . . ? C5 Ru1 C22 C23 2.2(3) . . . . ? Fe1 Ru1 C22 C23 -89.04(13) . . . . ? C1 Ru1 C22 C32 -86.7(2) . . . . ? C3 Ru1 C22 C32 -7.0(2) . . . . ? C4 Ru1 C22 C32 81.2(2) . . . . ? C20 Ru1 C22 C32 -159.2(3) . . . . ? C21 Ru1 C22 C32 -120.4(3) . . . . ? C24 Ru1 C22 C32 158.2(3) . . . . ? C23 Ru1 C22 C32 121.0(3) . . . . ? C5 Ru1 C22 C32 123.2(2) . . . . ? Fe1 Ru1 C22 C32 32.0(2) . . . . ? C21 C22 C23 C24 -1.3(3) . . . . ? C32 C22 C23 C24 174.1(2) . . . . ? Ru1 C22 C23 C24 -61.07(16) . . . . ? C21 C22 C23 C33 -172.5(2) . . . . ? C32 C22 C23 C33 2.9(4) . . . . ? Ru1 C22 C23 C33 127.7(2) . . . . ? C21 C22 C23 Ru1 59.81(17) . . . . ? C32 C22 C23 Ru1 -124.8(2) . . . . ? C1 Ru1 C23 C24 57.6(3) . . . . ? C3 Ru1 C23 C24 174.42(14) . . . . ? C4 Ru1 C23 C24 -93.64(15) . . . . ? C20 Ru1 C23 C24 37.39(14) . . . . ? C21 Ru1 C23 C24 80.96(15) . . . . ? C22 Ru1 C23 C24 117.6(2) . . . . ? C5 Ru1 C23 C24 -61.15(16) . . . . ? Fe1 Ru1 C23 C24 -138.82(13) . . . . ? C1 Ru1 C23 C22 -60.1(3) . . . . ? C3 Ru1 C23 C22 56.78(16) . . . . ? C4 Ru1 C23 C22 148.72(14) . . . . ? C20 Ru1 C23 C22 -80.25(15) . . . . ? C21 Ru1 C23 C22 -36.68(13) . . . . ? C24 Ru1 C23 C22 -117.6(2) . . . . ? C5 Ru1 C23 C22 -178.79(14) . . . . ? Fe1 Ru1 C23 C22 103.54(12) . . . . ? C1 Ru1 C23 C33 176.9(2) . . . . ? C3 Ru1 C23 C33 -66.3(2) . . . . ? C4 Ru1 C23 C33 25.7(2) . . . . ? C20 Ru1 C23 C33 156.7(3) . . . . ? C21 Ru1 C23 C33 -159.7(3) . . . . ? C24 Ru1 C23 C33 119.3(3) . . . . ? C22 Ru1 C23 C33 -123.1(3) . . . . ? C5 Ru1 C23 C33 58.1(3) . . . . ? Fe1 Ru1 C23 C33 -19.5(2) . . . . ? C21 C20 C24 C23 -0.8(3) . . . . ? C30 C20 C24 C23 -174.7(2) . . . . ? Ru1 C20 C24 C23 62.75(16) . . . . ? C21 C20 C24 C34 175.7(2) . . . . ? C30 C20 C24 C34 1.9(4) . . . . ? Ru1 C20 C24 C34 -120.7(2) . . . . ? C21 C20 C24 Ru1 -63.60(16) . . . . ? C30 C20 C24 Ru1 122.6(3) . . . . ? C22 C23 C24 C20 1.3(3) . . . . ? C33 C23 C24 C20 172.8(2) . . . . ? Ru1 C23 C24 C20 -60.43(16) . . . . ? C22 C23 C24 C34 -175.2(2) . . . . ? C33 C23 C24 C34 -3.7(4) . . . . ? Ru1 C23 C24 C34 123.1(2) . . . . ? C22 C23 C24 Ru1 61.72(16) . . . . ? C33 C23 C24 Ru1 -126.8(2) . . . . ? C1 Ru1 C24 C20 -35.49(18) . . . . ? C3 Ru1 C24 C20 108.4(2) . . . . ? C4 Ru1 C24 C20 -151.55(14) . . . . ? C21 Ru1 C24 C20 38.82(13) . . . . ? C22 Ru1 C24 C20 80.82(15) . . . . ? C23 Ru1 C24 C20 117.9(2) . . . . ? C5 Ru1 C24 C20 -115.73(15) . . . . ? Fe1 Ru1 C24 C20 174.74(11) . . . . ? C1 Ru1 C24 C23 -153.36(15) . . . . ? C3 Ru1 C24 C23 -9.5(2) . . . . ? C4 Ru1 C24 C23 90.58(15) . . . . ? C20 Ru1 C24 C23 -117.9(2) . . . . ? C21 Ru1 C24 C23 -79.05(15) . . . . ? C22 Ru1 C24 C23 -37.04(13) . . . . ? C5 Ru1 C24 C23 126.41(15) . . . . ? Fe1 Ru1 C24 C23 56.88(16) . . . . ? C1 Ru1 C24 C34 84.0(3) . . . . ? C3 Ru1 C24 C34 -132.1(2) . . . . ? C4 Ru1 C24 C34 -32.0(2) . . . . ? C20 Ru1 C24 C34 119.5(3) . . . . ? C21 Ru1 C24 C34 158.4(3) . . . . ? C22 Ru1 C24 C34 -159.6(3) . . . . ? C23 Ru1 C24 C34 -122.6(3) . . . . ? C5 Ru1 C24 C34 3.8(2) . . . . ? Fe1 Ru1 C24 C34 -65.7(2) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.527 _refine_diff_density_min -0.766 _refine_diff_density_rms 0.076 #===END data_30 _database_code_depnum_ccdc_archive 'CCDC 250411' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C23 H27 Fe O3 Ru, B F4' _chemical_formula_sum 'C23 H27 B F4 Fe O3 Ru' _chemical_formula_weight 595.18 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_space_group_name_Hall 'P -2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 9.2935(19) _cell_length_b 9.918(2) _cell_length_c 13.163(3) _cell_angle_alpha 90.00 _cell_angle_beta 104.62(3) _cell_angle_gamma 90.00 _cell_volume 1174.0(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 189 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.684 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 600 _exptl_absorpt_coefficient_mu 1.315 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.866 _exptl_absorpt_correction_T_max 0.978 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD' _diffrn_measurement_method 'Frames each covering 0.3 deg in \w' _diffrn_detector_area_resol_mean 8.192 _diffrn_standards_decay_% 0 _diffrn_reflns_number 7145 _diffrn_reflns_av_R_equivalents 0.0249 _diffrn_reflns_av_sigmaI/netI 0.0410 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 27.49 _reflns_number_total 3607 _reflns_number_gt 3317 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker-AXS, 1996)' _computing_cell_refinement 'SAINT (Bruker-AXS, 1996)' _computing_data_reduction 'SAINT and SHELXTL (Bruker-AXS, 1996)' _computing_structure_solution 'SHELXTL (Bruker-AXS, 1996)' _computing_structure_refinement 'SHELXTL (Bruker-AXS, 1996)' _computing_molecular_graphics 'SHELXTL (Bruker-AXS, 1996)' _computing_publication_material 'SHELXTL (Bruker-AXS, 1996)' _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^)+(0.0153P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.043(19) _refine_ls_number_reflns 3607 _refine_ls_number_parameters 309 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0240 _refine_ls_R_factor_gt 0.0204 _refine_ls_wR_factor_ref 0.0404 _refine_ls_wR_factor_gt 0.0396 _refine_ls_goodness_of_fit_ref 0.943 _refine_ls_restrained_S_all 0.943 _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 Fe Fe 0.63720(5) 0.16738(5) 0.28343(4) 0.01576(12) Uani 1 1 d . . . Ru Ru 0.36415(2) 0.27395(2) 0.217390(19) 0.01329(6) Uani 1 1 d . . . C1 C 0.6067(4) 0.0446(4) 0.3723(3) 0.0246(10) Uani 1 1 d . . . C2 C 0.4792(4) 0.0982(4) 0.1787(3) 0.0196(8) Uani 1 1 d . . . C3 C 0.4141(4) 0.3549(4) 0.1016(3) 0.0235(8) Uani 1 1 d . . . C4 C 0.5468(3) 0.3080(3) 0.3512(3) 0.0152(7) Uani 1 1 d D . . H4 H 0.527(3) 0.296(3) 0.4205(17) 0.018 Uiso 1 1 d D . . C5 C 0.5154(3) 0.4300(3) 0.3024(3) 0.0174(7) Uani 1 1 d . . . C6 C 0.5433(4) 0.5602(3) 0.2959(3) 0.0196(7) Uani 1 1 d . . . C7 C 0.6743(4) 0.6198(3) 0.3743(3) 0.0292(9) Uani 1 1 d . . . H7A H 0.6450 0.7025 0.4012 0.044 Uiso 1 1 calc R . . H7B H 0.7528 0.6374 0.3408 0.044 Uiso 1 1 calc R . . H7C H 0.7086 0.5574 0.4311 0.044 Uiso 1 1 calc R . . C8 C 0.4560(4) 0.6551(4) 0.2151(3) 0.0348(10) Uani 1 1 d . . . H8A H 0.5186 0.6893 0.1731 0.052 Uiso 1 1 calc R . . H8B H 0.4204 0.7287 0.2495 0.052 Uiso 1 1 calc R . . H8C H 0.3731 0.6082 0.1710 0.052 Uiso 1 1 calc R . . C10 C 0.8313(4) 0.2841(4) 0.3204(3) 0.0282(9) Uani 1 1 d . . . H10 H 0.8481 0.3549 0.3683 0.034 Uiso 1 1 calc R . . C11 C 0.7687(4) 0.2955(4) 0.2131(3) 0.0284(9) Uani 1 1 d . . . H11 H 0.7362 0.3745 0.1765 0.034 Uiso 1 1 calc R . . C12 C 0.7639(4) 0.1655(5) 0.1706(4) 0.0396(12) Uani 1 1 d . . . H12 H 0.7269 0.1435 0.1001 0.047 Uiso 1 1 calc R . . C13 C 0.8228(4) 0.0751(4) 0.2503(4) 0.0354(11) Uani 1 1 d . . . H13 H 0.8330 -0.0175 0.2430 0.042 Uiso 1 1 calc R . . C14 C 0.8647(4) 0.1493(4) 0.3445(3) 0.0289(10) Uani 1 1 d . . . H14 H 0.9070 0.1144 0.4109 0.035 Uiso 1 1 calc R . . C20 C 0.1983(4) 0.1289(4) 0.2617(3) 0.0197(9) Uani 1 1 d . . . C21 C 0.2134(3) 0.2455(3) 0.3269(3) 0.0175(8) Uani 1 1 d . . . C22 C 0.1653(3) 0.3616(3) 0.2600(3) 0.0171(7) Uani 1 1 d . . . C23 C 0.1220(4) 0.3138(4) 0.1541(3) 0.0198(9) Uani 1 1 d . . . C24 C 0.1450(4) 0.1711(4) 0.1547(3) 0.0220(9) Uani 1 1 d . . . C25 C 0.2227(4) -0.0146(4) 0.2989(3) 0.0301(10) Uani 1 1 d . . . H25A H 0.1289 -0.0550 0.2991 0.045 Uiso 1 1 calc R . . H25B H 0.2866 -0.0162 0.3687 0.045 Uiso 1 1 calc R . . H25C H 0.2683 -0.0643 0.2527 0.045 Uiso 1 1 calc R . . C26 C 0.2552(4) 0.2489(3) 0.4445(3) 0.0259(8) Uani 1 1 d . . . H26A H 0.1674 0.2390 0.4697 0.039 Uiso 1 1 calc R . . H26B H 0.3022 0.3334 0.4682 0.039 Uiso 1 1 calc R . . H26C H 0.3227 0.1764 0.4710 0.039 Uiso 1 1 calc R . . C27 C 0.1496(4) 0.5007(3) 0.2976(3) 0.0241(8) Uani 1 1 d . . . H27A H 0.2324 0.5211 0.3557 0.036 Uiso 1 1 calc R . . H27B H 0.0589 0.5075 0.3196 0.036 Uiso 1 1 calc R . . H27C H 0.1472 0.5636 0.2417 0.036 Uiso 1 1 calc R . . C28 C 0.0524(4) 0.3975(4) 0.0596(3) 0.0294(9) Uani 1 1 d . . . H28A H 0.0938 0.4868 0.0685 0.044 Uiso 1 1 calc R . . H28B H -0.0530 0.4024 0.0515 0.044 Uiso 1 1 calc R . . H28C H 0.0720 0.3571 -0.0018 0.044 Uiso 1 1 calc R . . C29 C 0.0942(4) 0.0789(4) 0.0626(3) 0.0330(11) Uani 1 1 d . . . H29A H 0.0917 0.1273 -0.0010 0.050 Uiso 1 1 calc R . . H29B H -0.0035 0.0457 0.0607 0.050 Uiso 1 1 calc R . . H29C H 0.1619 0.0044 0.0691 0.050 Uiso 1 1 calc R . . B B 0.8627(5) 0.7327(4) 0.1269(4) 0.0310(10) Uani 1 1 d . . . O1 O 0.5888(3) -0.0393(3) 0.4285(2) 0.0354(7) Uani 1 1 d . . . O2 O 0.4392(3) 0.0112(3) 0.1183(2) 0.0299(7) Uani 1 1 d . . . O3 O 0.4384(3) 0.4063(3) 0.0295(2) 0.0396(7) Uani 1 1 d . . . F1 F 0.7917(3) 0.6091(2) 0.1112(2) 0.0630(8) Uani 1 1 d . . . F2 F 0.7680(3) 0.8340(3) 0.07974(19) 0.0609(8) Uani 1 1 d . . . F3 F 0.9848(3) 0.7284(2) 0.0832(2) 0.0542(7) Uani 1 1 d . . . F4 F 0.9127(2) 0.7583(2) 0.23307(19) 0.0410(6) 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 Fe 0.0116(2) 0.0176(3) 0.0179(3) -0.0003(2) 0.0034(2) 0.0016(2) Ru 0.01071(11) 0.01649(11) 0.01246(11) -0.00055(16) 0.00255(8) 0.00072(14) C1 0.0181(19) 0.022(2) 0.028(2) -0.0053(18) -0.0051(17) 0.0035(15) C2 0.0177(19) 0.023(2) 0.020(2) 0.0016(16) 0.0071(16) 0.0018(15) C3 0.0155(17) 0.032(2) 0.022(2) 0.0018(17) 0.0019(15) 0.0035(14) C4 0.0117(16) 0.0211(19) 0.0106(17) 0.0010(13) -0.0012(13) -0.0015(12) C5 0.0118(16) 0.028(2) 0.0134(18) -0.0028(14) 0.0048(13) 0.0020(13) C6 0.0209(17) 0.0184(18) 0.0206(19) -0.0034(14) 0.0075(15) 0.0005(13) C7 0.031(2) 0.0238(19) 0.032(2) -0.0023(16) 0.0067(17) -0.0075(15) C8 0.037(2) 0.025(2) 0.040(3) 0.0042(19) 0.005(2) 0.0017(17) C10 0.0141(18) 0.036(2) 0.036(2) -0.008(2) 0.0094(17) -0.0059(16) C11 0.0156(18) 0.040(2) 0.031(2) 0.010(2) 0.0083(17) -0.0034(16) C12 0.016(2) 0.076(3) 0.031(3) -0.016(2) 0.0155(18) -0.0090(19) C13 0.0157(19) 0.030(2) 0.065(3) -0.012(2) 0.0183(19) 0.0022(16) C14 0.0126(19) 0.038(2) 0.035(3) 0.0065(19) 0.0042(18) 0.0050(15) C20 0.0147(18) 0.0181(19) 0.030(2) -0.0054(16) 0.0131(17) -0.0043(14) C21 0.0118(16) 0.022(2) 0.0207(19) 0.0032(14) 0.0077(14) -0.0007(13) C22 0.0099(16) 0.0225(19) 0.019(2) -0.0035(14) 0.0045(14) 0.0009(13) C23 0.0049(17) 0.032(2) 0.021(2) -0.0004(15) -0.0003(15) 0.0010(12) C24 0.0062(17) 0.033(2) 0.027(2) -0.0085(17) 0.0048(16) -0.0034(15) C25 0.026(2) 0.023(2) 0.046(3) 0.0027(18) 0.018(2) -0.0014(15) C26 0.0228(18) 0.040(2) 0.0166(19) 0.0025(15) 0.0072(15) 0.0014(14) C27 0.0224(18) 0.0260(19) 0.025(2) -0.0047(16) 0.0079(15) 0.0015(14) C28 0.0204(18) 0.046(2) 0.019(2) 0.0062(17) 0.0000(15) 0.0084(16) C29 0.020(2) 0.043(3) 0.036(3) -0.017(2) 0.0080(18) -0.0085(18) B 0.037(2) 0.026(2) 0.031(3) 0.001(2) 0.010(2) 0.0027(19) O1 0.0432(17) 0.0250(15) 0.0350(17) 0.0081(13) 0.0042(13) -0.0040(12) O2 0.0206(14) 0.0333(16) 0.0359(17) -0.0164(13) 0.0076(13) -0.0004(12) O3 0.0380(16) 0.0590(19) 0.0242(16) 0.0177(14) 0.0122(13) 0.0062(13) F1 0.0617(18) 0.0379(15) 0.094(2) -0.0174(15) 0.0285(17) -0.0134(13) F2 0.0759(19) 0.0549(17) 0.0413(16) -0.0008(13) -0.0048(14) 0.0347(14) F3 0.0634(17) 0.0525(15) 0.0603(19) 0.0131(13) 0.0407(15) 0.0071(13) F4 0.0501(16) 0.0413(14) 0.0307(15) 0.0048(10) 0.0084(13) 0.0097(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 Fe C1 1.760(4) . ? Fe C2 1.873(4) . ? Fe C4 1.956(3) . ? Fe C14 2.071(4) . ? Fe C13 2.094(3) . ? Fe C10 2.095(4) . ? Fe C12 2.116(4) . ? Fe C11 2.130(4) . ? Fe Ru 2.6831(8) . ? Ru C3 1.881(4) . ? Ru C4 2.142(3) . ? Ru C2 2.172(4) . ? Ru C5 2.198(3) . ? Ru C23 2.229(3) . ? Ru C22 2.238(3) . ? Ru C24 2.241(4) . ? Ru C21 2.267(3) . ? Ru C20 2.289(3) . ? C1 O1 1.153(4) . ? C2 O2 1.168(4) . ? C3 O3 1.150(4) . ? C4 C5 1.366(4) . ? C4 H4 0.984(18) . ? C5 C6 1.324(4) . ? C6 C8 1.496(5) . ? C6 C7 1.504(5) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C10 C11 1.390(5) . ? C10 C14 1.390(5) . ? C10 H10 0.9300 . ? C11 C12 1.402(5) . ? C11 H11 0.9300 . ? C12 C13 1.384(6) . ? C12 H12 0.9300 . ? C13 C14 1.410(6) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C20 C21 1.426(5) . ? C20 C24 1.433(5) . ? C20 C25 1.504(5) . ? C21 C22 1.449(5) . ? C21 C26 1.499(5) . ? C22 C23 1.431(5) . ? C22 C27 1.486(4) . ? C23 C24 1.430(5) . ? C23 C28 1.500(5) . ? C24 C29 1.497(5) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? B F2 1.376(5) . ? B F4 1.381(5) . ? B F1 1.383(5) . ? B F3 1.396(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 C1 Fe C2 90.45(16) . . ? C1 Fe C4 91.73(16) . . ? C2 Fe C4 104.48(14) . . ? C1 Fe C14 90.13(16) . . ? C2 Fe C14 142.01(16) . . ? C4 Fe C14 113.47(15) . . ? C1 Fe C13 96.64(17) . . ? C2 Fe C13 102.74(16) . . ? C4 Fe C13 151.42(15) . . ? C14 Fe C13 39.58(15) . . ? C1 Fe C10 120.09(17) . . ? C2 Fe C10 147.47(16) . . ? C4 Fe C10 86.77(14) . . ? C14 Fe C10 38.98(14) . . ? C13 Fe C10 65.39(16) . . ? C1 Fe C12 132.24(18) . . ? C2 Fe C12 87.23(16) . . ? C4 Fe C12 134.89(16) . . ? C14 Fe C12 65.01(17) . . ? C13 Fe C12 38.38(16) . . ? C10 Fe C12 64.47(16) . . ? C1 Fe C11 155.21(16) . . ? C2 Fe C11 109.16(15) . . ? C4 Fe C11 97.59(14) . . ? C14 Fe C11 65.09(15) . . ? C13 Fe C11 64.98(16) . . ? C10 Fe C11 38.40(14) . . ? C12 Fe C11 38.57(15) . . ? C1 Fe Ru 100.94(12) . . ? C2 Fe Ru 53.42(11) . . ? C4 Fe Ru 52.19(9) . . ? C14 Fe Ru 161.63(12) . . ? C13 Fe Ru 150.03(13) . . ? C10 Fe Ru 123.12(11) . . ? C12 Fe Ru 115.11(13) . . ? C11 Fe Ru 102.93(11) . . ? C3 Ru C4 107.00(14) . . ? C3 Ru C2 85.17(15) . . ? C4 Ru C2 89.11(13) . . ? C3 Ru C5 81.67(14) . . ? C4 Ru C5 36.67(12) . . ? C2 Ru C5 113.28(14) . . ? C3 Ru C23 93.09(14) . . ? C4 Ru C23 142.68(13) . . ? C2 Ru C23 124.39(14) . . ? C5 Ru C23 121.43(13) . . ? C3 Ru C22 115.18(13) . . ? C4 Ru C22 105.41(13) . . ? C2 Ru C22 148.99(12) . . ? C5 Ru C22 93.52(12) . . ? C23 Ru C22 37.37(12) . . ? C3 Ru C24 106.44(16) . . ? C4 Ru C24 146.37(14) . . ? C2 Ru C24 90.22(14) . . ? C5 Ru C24 155.95(13) . . ? C23 Ru C24 37.32(14) . . ? C22 Ru C24 62.47(13) . . ? C3 Ru C21 152.44(13) . . ? C4 Ru C21 89.18(12) . . ? C2 Ru C21 117.97(13) . . ? C5 Ru C21 100.53(12) . . ? C23 Ru C21 62.09(13) . . ? C22 Ru C21 37.53(12) . . ? C24 Ru C21 61.78(14) . . ? C3 Ru C20 142.58(15) . . ? C4 Ru C20 109.54(14) . . ? C2 Ru C20 87.60(14) . . ? C5 Ru C20 134.29(13) . . ? C23 Ru C20 61.66(13) . . ? C22 Ru C20 61.88(12) . . ? C24 Ru C20 36.85(14) . . ? C21 Ru C20 36.47(12) . . ? C3 Ru Fe 91.38(10) . . ? C4 Ru Fe 46.15(9) . . ? C2 Ru Fe 43.82(10) . . ? C5 Ru Fe 71.41(9) . . ? C23 Ru Fe 166.91(9) . . ? C22 Ru Fe 147.67(9) . . ? C24 Ru Fe 129.61(11) . . ? C21 Ru Fe 115.52(9) . . ? C20 Ru Fe 108.20(10) . . ? O1 C1 Fe 177.5(3) . . ? O2 C2 Fe 145.8(3) . . ? O2 C2 Ru 131.4(3) . . ? Fe C2 Ru 82.77(14) . . ? O3 C3 Ru 177.1(3) . . ? C5 C4 Fe 118.8(2) . . ? C5 C4 Ru 73.9(2) . . ? Fe C4 Ru 81.66(12) . . ? C5 C4 H4 118.5(18) . . ? Fe C4 H4 122.6(18) . . ? Ru C4 H4 116.5(19) . . ? C6 C5 C4 150.7(3) . . ? C6 C5 Ru 139.8(3) . . ? C4 C5 Ru 69.45(19) . . ? C5 C6 C8 125.5(3) . . ? C5 C6 C7 118.4(3) . . ? C8 C6 C7 116.1(3) . . ? 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 . . ? C11 C10 C14 108.8(4) . . ? C11 C10 Fe 72.2(2) . . ? C14 C10 Fe 69.6(2) . . ? C11 C10 H10 125.6 . . ? C14 C10 H10 125.6 . . ? Fe C10 H10 124.2 . . ? C10 C11 C12 107.1(4) . . ? C10 C11 Fe 69.4(2) . . ? C12 C11 Fe 70.2(2) . . ? C10 C11 H11 126.5 . . ? C12 C11 H11 126.5 . . ? Fe C11 H11 125.5 . . ? C13 C12 C11 109.1(4) . . ? C13 C12 Fe 70.0(2) . . ? C11 C12 Fe 71.3(2) . . ? C13 C12 H12 125.5 . . ? C11 C12 H12 125.5 . . ? Fe C12 H12 124.9 . . ? C12 C13 C14 107.3(4) . . ? C12 C13 Fe 71.6(2) . . ? C14 C13 Fe 69.3(2) . . ? C12 C13 H13 126.4 . . ? C14 C13 H13 126.4 . . ? Fe C13 H13 124.3 . . ? C10 C14 C13 107.8(4) . . ? C10 C14 Fe 71.4(2) . . ? C13 C14 Fe 71.1(2) . . ? C10 C14 H14 126.1 . . ? C13 C14 H14 126.1 . . ? Fe C14 H14 123.0 . . ? C21 C20 C24 108.1(3) . . ? C21 C20 C25 126.0(4) . . ? C24 C20 C25 125.7(3) . . ? C21 C20 Ru 70.91(19) . . ? C24 C20 Ru 69.7(2) . . ? C25 C20 Ru 128.5(2) . . ? C20 C21 C22 108.1(3) . . ? C20 C21 C26 126.9(3) . . ? C22 C21 C26 124.7(3) . . ? C20 C21 Ru 72.62(19) . . ? C22 C21 Ru 70.16(17) . . ? C26 C21 Ru 127.8(2) . . ? C23 C22 C21 107.2(3) . . ? C23 C22 C27 127.2(3) . . ? C21 C22 C27 125.3(3) . . ? C23 C22 Ru 70.98(18) . . ? C21 C22 Ru 72.31(18) . . ? C27 C22 Ru 127.0(2) . . ? C24 C23 C22 108.5(3) . . ? C24 C23 C28 125.8(3) . . ? C22 C23 C28 125.5(3) . . ? C24 C23 Ru 71.78(19) . . ? C22 C23 Ru 71.65(18) . . ? C28 C23 Ru 126.2(2) . . ? C23 C24 C20 108.0(3) . . ? C23 C24 C29 125.7(4) . . ? C20 C24 C29 125.3(4) . . ? C23 C24 Ru 70.9(2) . . ? C20 C24 Ru 73.4(2) . . ? C29 C24 Ru 130.4(3) . . ? C20 C25 H25A 109.5 . . ? C20 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C20 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 H29A 109.5 . . ? C24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? F2 B F4 109.6(3) . . ? F2 B F1 110.7(4) . . ? F4 B F1 109.9(3) . . ? F2 B F3 109.3(3) . . ? F4 B F3 108.7(3) . . ? F1 B F3 108.6(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Fe Ru C3 -163.89(16) . . . . ? C2 Fe Ru C3 -81.57(18) . . . . ? C4 Fe Ru C3 112.48(17) . . . . ? C14 Fe Ru C3 70.0(4) . . . . ? C13 Fe Ru C3 -39.1(3) . . . . ? C10 Fe Ru C3 58.73(18) . . . . ? C12 Fe Ru C3 -16.04(17) . . . . ? C11 Fe Ru C3 22.85(15) . . . . ? C1 Fe Ru C4 83.62(18) . . . . ? C2 Fe Ru C4 165.95(18) . . . . ? C14 Fe Ru C4 -42.5(4) . . . . ? C13 Fe Ru C4 -151.5(3) . . . . ? C10 Fe Ru C4 -53.75(18) . . . . ? C12 Fe Ru C4 -128.52(18) . . . . ? C11 Fe Ru C4 -89.63(16) . . . . ? C1 Fe Ru C2 -82.33(19) . . . . ? C4 Fe Ru C2 -165.95(18) . . . . ? C14 Fe Ru C2 151.6(4) . . . . ? C13 Fe Ru C2 42.5(3) . . . . ? C10 Fe Ru C2 140.30(19) . . . . ? C12 Fe Ru C2 65.53(19) . . . . ? C11 Fe Ru C2 104.42(17) . . . . ? C1 Fe Ru C5 115.37(16) . . . . ? C2 Fe Ru C5 -162.30(18) . . . . ? C4 Fe Ru C5 31.75(15) . . . . ? C14 Fe Ru C5 -10.7(4) . . . . ? C13 Fe Ru C5 -119.8(2) . . . . ? C10 Fe Ru C5 -22.00(16) . . . . ? C12 Fe Ru C5 -96.77(16) . . . . ? C11 Fe Ru C5 -57.88(15) . . . . ? C1 Fe Ru C23 -53.9(4) . . . . ? C2 Fe Ru C23 28.4(4) . . . . ? C4 Fe Ru C23 -137.5(4) . . . . ? C14 Fe Ru C23 180.0(6) . . . . ? C13 Fe Ru C23 70.9(5) . . . . ? C10 Fe Ru C23 168.7(4) . . . . ? C12 Fe Ru C23 93.9(4) . . . . ? C11 Fe Ru C23 132.8(4) . . . . ? C1 Fe Ru C22 49.6(2) . . . . ? C2 Fe Ru C22 131.9(2) . . . . ? C4 Fe Ru C22 -34.0(2) . . . . ? C14 Fe Ru C22 -76.5(4) . . . . ? C13 Fe Ru C22 174.4(3) . . . . ? C10 Fe Ru C22 -87.8(2) . . . . ? C12 Fe Ru C22 -162.5(2) . . . . ? C11 Fe Ru C22 -123.65(19) . . . . ? C1 Fe Ru C24 -51.10(19) . . . . ? C2 Fe Ru C24 31.2(2) . . . . ? C4 Fe Ru C24 -134.72(18) . . . . ? C14 Fe Ru C24 -177.2(4) . . . . ? C13 Fe Ru C24 73.7(3) . . . . ? C10 Fe Ru C24 171.5(2) . . . . ? C12 Fe Ru C24 96.75(19) . . . . ? C11 Fe Ru C24 135.65(18) . . . . ? C1 Fe Ru C21 22.33(16) . . . . ? C2 Fe Ru C21 104.66(17) . . . . ? C4 Fe Ru C21 -61.29(15) . . . . ? C14 Fe Ru C21 -103.8(4) . . . . ? C13 Fe Ru C21 147.2(2) . . . . ? C10 Fe Ru C21 -115.04(16) . . . . ? C12 Fe Ru C21 170.19(16) . . . . ? C11 Fe Ru C21 -150.92(15) . . . . ? C1 Fe Ru C20 -16.30(16) . . . . ? C2 Fe Ru C20 66.02(17) . . . . ? C4 Fe Ru C20 -99.93(16) . . . . ? C14 Fe Ru C20 -142.4(4) . . . . ? C13 Fe Ru C20 108.5(2) . . . . ? C10 Fe Ru C20 -153.68(17) . . . . ? C12 Fe Ru C20 131.55(16) . . . . ? C11 Fe Ru C20 170.44(15) . . . . ? C1 Fe C2 O2 -75.4(6) . . . . ? C4 Fe C2 O2 -167.3(5) . . . . ? C14 Fe C2 O2 15.4(7) . . . . ? C13 Fe C2 O2 21.5(6) . . . . ? C10 Fe C2 O2 85.4(6) . . . . ? C12 Fe C2 O2 56.9(6) . . . . ? C11 Fe C2 O2 89.1(6) . . . . ? Ru Fe C2 O2 -178.7(6) . . . . ? C1 Fe C2 Ru 103.33(15) . . . . ? C4 Fe C2 Ru 11.43(15) . . . . ? C14 Fe C2 Ru -165.9(2) . . . . ? C13 Fe C2 Ru -159.75(14) . . . . ? C10 Fe C2 Ru -95.8(3) . . . . ? C12 Fe C2 Ru -124.40(16) . . . . ? C11 Fe C2 Ru -92.12(14) . . . . ? C3 Ru C2 O2 -83.9(4) . . . . ? C4 Ru C2 O2 169.0(4) . . . . ? C5 Ru C2 O2 -162.7(3) . . . . ? C23 Ru C2 O2 6.6(4) . . . . ? C22 Ru C2 O2 49.6(5) . . . . ? C24 Ru C2 O2 22.6(4) . . . . ? C21 Ru C2 O2 80.4(4) . . . . ? C20 Ru C2 O2 59.4(4) . . . . ? Fe Ru C2 O2 179.1(5) . . . . ? C3 Ru C2 Fe 97.06(15) . . . . ? C4 Ru C2 Fe -10.09(13) . . . . ? C5 Ru C2 Fe 18.28(18) . . . . ? C23 Ru C2 Fe -172.50(12) . . . . ? C22 Ru C2 Fe -129.4(2) . . . . ? C24 Ru C2 Fe -156.46(15) . . . . ? C21 Ru C2 Fe -98.69(14) . . . . ? C20 Ru C2 Fe -119.69(13) . . . . ? C1 Fe C4 C5 -168.9(3) . . . . ? C2 Fe C4 C5 -78.0(3) . . . . ? C14 Fe C4 C5 100.2(3) . . . . ? C13 Fe C4 C5 83.8(4) . . . . ? C10 Fe C4 C5 71.1(3) . . . . ? C12 Fe C4 C5 22.8(4) . . . . ? C11 Fe C4 C5 34.2(3) . . . . ? Ru Fe C4 C5 -66.3(2) . . . . ? C1 Fe C4 Ru -102.53(14) . . . . ? C2 Fe C4 Ru -11.62(15) . . . . ? C14 Fe C4 Ru 166.58(13) . . . . ? C13 Fe C4 Ru 150.2(3) . . . . ? C10 Fe C4 Ru 137.43(14) . . . . ? C12 Fe C4 Ru 89.2(2) . . . . ? C11 Fe C4 Ru 100.50(13) . . . . ? C3 Ru C4 C5 48.4(2) . . . . ? C2 Ru C4 C5 133.0(2) . . . . ? C23 Ru C4 C5 -71.2(3) . . . . ? C22 Ru C4 C5 -74.7(2) . . . . ? C24 Ru C4 C5 -137.9(2) . . . . ? C21 Ru C4 C5 -109.0(2) . . . . ? C20 Ru C4 C5 -139.82(19) . . . . ? Fe Ru C4 C5 123.4(2) . . . . ? C3 Ru C4 Fe -75.00(15) . . . . ? C2 Ru C4 Fe 9.68(13) . . . . ? C5 Ru C4 Fe -123.4(2) . . . . ? C23 Ru C4 Fe 165.39(16) . . . . ? C22 Ru C4 Fe 161.92(11) . . . . ? C24 Ru C4 Fe 98.7(2) . . . . ? C21 Ru C4 Fe 127.67(12) . . . . ? C20 Ru C4 Fe 96.81(13) . . . . ? Fe C4 C5 C6 -107.9(6) . . . . ? Ru C4 C5 C6 -178.6(6) . . . . ? Fe C4 C5 Ru 70.63(19) . . . . ? C3 Ru C5 C6 45.2(4) . . . . ? C4 Ru C5 C6 178.9(5) . . . . ? C2 Ru C5 C6 126.2(4) . . . . ? C23 Ru C5 C6 -43.4(4) . . . . ? C22 Ru C5 C6 -69.8(4) . . . . ? C24 Ru C5 C6 -66.8(6) . . . . ? C21 Ru C5 C6 -107.0(4) . . . . ? C20 Ru C5 C6 -122.9(4) . . . . ? Fe Ru C5 C6 139.5(4) . . . . ? C3 Ru C5 C4 -133.8(2) . . . . ? C2 Ru C5 C4 -52.7(2) . . . . ? C23 Ru C5 C4 137.7(2) . . . . ? C22 Ru C5 C4 111.3(2) . . . . ? C24 Ru C5 C4 114.3(4) . . . . ? C21 Ru C5 C4 74.1(2) . . . . ? C20 Ru C5 C4 58.1(3) . . . . ? Fe Ru C5 C4 -39.46(17) . . . . ? C4 C5 C6 C8 -178.2(5) . . . . ? Ru C5 C6 C8 3.9(6) . . . . ? C4 C5 C6 C7 2.8(8) . . . . ? Ru C5 C6 C7 -175.2(3) . . . . ? C1 Fe C10 C11 163.4(3) . . . . ? C2 Fe C10 C11 5.6(4) . . . . ? C4 Fe C10 C11 -106.5(2) . . . . ? C14 Fe C10 C11 118.7(4) . . . . ? C13 Fe C10 C11 80.1(3) . . . . ? C12 Fe C10 C11 37.6(2) . . . . ? Ru Fe C10 C11 -66.9(3) . . . . ? C1 Fe C10 C14 44.6(3) . . . . ? C2 Fe C10 C14 -113.1(3) . . . . ? C4 Fe C10 C14 134.7(3) . . . . ? C13 Fe C10 C14 -38.6(2) . . . . ? C12 Fe C10 C14 -81.1(3) . . . . ? C11 Fe C10 C14 -118.7(4) . . . . ? Ru Fe C10 C14 174.4(2) . . . . ? C14 C10 C11 C12 -0.1(4) . . . . ? Fe C10 C11 C12 -60.4(2) . . . . ? C14 C10 C11 Fe 60.2(3) . . . . ? C1 Fe C11 C10 -36.2(5) . . . . ? C2 Fe C11 C10 -176.8(2) . . . . ? C4 Fe C11 C10 74.9(2) . . . . ? C14 Fe C11 C10 -37.5(2) . . . . ? C13 Fe C11 C10 -81.3(3) . . . . ? C12 Fe C11 C10 -118.0(4) . . . . ? Ru Fe C11 C10 127.8(2) . . . . ? C1 Fe C11 C12 81.7(5) . . . . ? C2 Fe C11 C12 -58.8(3) . . . . ? C4 Fe C11 C12 -167.1(2) . . . . ? C14 Fe C11 C12 80.5(3) . . . . ? C13 Fe C11 C12 36.7(2) . . . . ? C10 Fe C11 C12 118.0(4) . . . . ? Ru Fe C11 C12 -114.2(2) . . . . ? C10 C11 C12 C13 -0.1(4) . . . . ? Fe C11 C12 C13 -60.0(3) . . . . ? C10 C11 C12 Fe 59.9(2) . . . . ? C1 Fe C12 C13 -26.5(4) . . . . ? C2 Fe C12 C13 -114.6(3) . . . . ? C4 Fe C12 C13 137.6(3) . . . . ? C14 Fe C12 C13 38.6(2) . . . . ? C10 Fe C12 C13 81.9(3) . . . . ? C11 Fe C12 C13 119.4(4) . . . . ? Ru Fe C12 C13 -161.7(2) . . . . ? C1 Fe C12 C11 -145.9(3) . . . . ? C2 Fe C12 C11 126.0(3) . . . . ? C4 Fe C12 C11 18.2(3) . . . . ? C14 Fe C12 C11 -80.7(3) . . . . ? C13 Fe C12 C11 -119.4(4) . . . . ? C10 Fe C12 C11 -37.4(2) . . . . ? Ru Fe C12 C11 79.0(2) . . . . ? C11 C12 C13 C14 0.3(4) . . . . ? Fe C12 C13 C14 -60.5(2) . . . . ? C11 C12 C13 Fe 60.8(3) . . . . ? C1 Fe C13 C12 160.6(3) . . . . ? C2 Fe C13 C12 68.6(3) . . . . ? C4 Fe C13 C12 -93.3(4) . . . . ? C14 Fe C13 C12 -117.3(3) . . . . ? C10 Fe C13 C12 -79.3(3) . . . . ? C11 Fe C13 C12 -36.8(2) . . . . ? Ru Fe C13 C12 34.8(4) . . . . ? C1 Fe C13 C14 -82.1(3) . . . . ? C2 Fe C13 C14 -174.1(2) . . . . ? C4 Fe C13 C14 24.0(5) . . . . ? C10 Fe C13 C14 38.0(2) . . . . ? C12 Fe C13 C14 117.3(3) . . . . ? C11 Fe C13 C14 80.5(3) . . . . ? Ru Fe C13 C14 152.1(2) . . . . ? C11 C10 C14 C13 0.3(4) . . . . ? Fe C10 C14 C13 62.2(3) . . . . ? C11 C10 C14 Fe -61.9(3) . . . . ? C12 C13 C14 C10 -0.4(4) . . . . ? Fe C13 C14 C10 -62.4(3) . . . . ? C12 C13 C14 Fe 62.0(3) . . . . ? C1 Fe C14 C10 -142.6(3) . . . . ? C2 Fe C14 C10 126.5(3) . . . . ? C4 Fe C14 C10 -50.6(3) . . . . ? C13 Fe C14 C10 117.1(4) . . . . ? C12 Fe C14 C10 79.6(3) . . . . ? C11 Fe C14 C10 36.9(2) . . . . ? Ru Fe C14 C10 -15.1(5) . . . . ? C1 Fe C14 C13 100.3(3) . . . . ? C2 Fe C14 C13 9.4(4) . . . . ? C4 Fe C14 C13 -167.7(2) . . . . ? C10 Fe C14 C13 -117.1(4) . . . . ? C12 Fe C14 C13 -37.5(2) . . . . ? C11 Fe C14 C13 -80.2(3) . . . . ? Ru Fe C14 C13 -132.2(4) . . . . ? C3 Ru C20 C21 -133.3(2) . . . . ? C4 Ru C20 C21 59.6(2) . . . . ? C2 Ru C20 C21 147.8(2) . . . . ? C5 Ru C20 C21 27.1(3) . . . . ? C23 Ru C20 C21 -80.5(2) . . . . ? C22 Ru C20 C21 -37.8(2) . . . . ? C24 Ru C20 C21 -118.6(3) . . . . ? Fe Ru C20 C21 108.54(19) . . . . ? C3 Ru C20 C24 -14.7(3) . . . . ? C4 Ru C20 C24 178.2(2) . . . . ? C2 Ru C20 C24 -93.6(2) . . . . ? C5 Ru C20 C24 145.7(2) . . . . ? C23 Ru C20 C24 38.1(2) . . . . ? C22 Ru C20 C24 80.8(2) . . . . ? C21 Ru C20 C24 118.6(3) . . . . ? Fe Ru C20 C24 -132.9(2) . . . . ? C3 Ru C20 C25 105.3(4) . . . . ? C4 Ru C20 C25 -61.7(4) . . . . ? C2 Ru C20 C25 26.5(4) . . . . ? C5 Ru C20 C25 -94.3(4) . . . . ? C23 Ru C20 C25 158.2(4) . . . . ? C22 Ru C20 C25 -159.2(4) . . . . ? C24 Ru C20 C25 120.1(4) . . . . ? C21 Ru C20 C25 -121.3(4) . . . . ? Fe Ru C20 C25 -12.8(4) . . . . ? C24 C20 C21 C22 1.5(4) . . . . ? C25 C20 C21 C22 -174.3(3) . . . . ? Ru C20 C21 C22 61.5(2) . . . . ? C24 C20 C21 C26 175.2(3) . . . . ? C25 C20 C21 C26 -0.5(5) . . . . ? Ru C20 C21 C26 -124.7(3) . . . . ? C24 C20 C21 Ru -60.1(2) . . . . ? C25 C20 C21 Ru 124.2(3) . . . . ? C3 Ru C21 C20 107.2(3) . . . . ? C4 Ru C21 C20 -125.6(2) . . . . ? C2 Ru C21 C20 -37.0(3) . . . . ? C5 Ru C21 C20 -160.7(2) . . . . ? C23 Ru C21 C20 79.2(2) . . . . ? C22 Ru C21 C20 117.3(3) . . . . ? C24 Ru C21 C20 36.7(2) . . . . ? Fe Ru C21 C20 -86.4(2) . . . . ? C3 Ru C21 C22 -10.2(4) . . . . ? C4 Ru C21 C22 117.0(2) . . . . ? C2 Ru C21 C22 -154.4(2) . . . . ? C5 Ru C21 C22 82.0(2) . . . . ? C23 Ru C21 C22 -38.13(19) . . . . ? C24 Ru C21 C22 -80.6(2) . . . . ? C20 Ru C21 C22 -117.3(3) . . . . ? Fe Ru C21 C22 156.29(16) . . . . ? C3 Ru C21 C26 -129.2(3) . . . . ? C4 Ru C21 C26 -2.0(3) . . . . ? C2 Ru C21 C26 86.6(3) . . . . ? C5 Ru C21 C26 -37.1(3) . . . . ? C23 Ru C21 C26 -157.2(3) . . . . ? C22 Ru C21 C26 -119.1(4) . . . . ? C24 Ru C21 C26 160.3(3) . . . . ? C20 Ru C21 C26 123.6(4) . . . . ? Fe Ru C21 C26 37.2(3) . . . . ? C20 C21 C22 C23 -0.3(3) . . . . ? C26 C21 C22 C23 -174.3(3) . . . . ? Ru C21 C22 C23 62.8(2) . . . . ? C20 C21 C22 C27 173.7(3) . . . . ? C26 C21 C22 C27 -0.3(5) . . . . ? Ru C21 C22 C27 -123.2(3) . . . . ? C20 C21 C22 Ru -63.1(2) . . . . ? C26 C21 C22 Ru 122.9(3) . . . . ? C3 Ru C22 C23 58.8(2) . . . . ? C4 Ru C22 C23 176.5(2) . . . . ? C2 Ru C22 C23 -68.2(3) . . . . ? C5 Ru C22 C23 141.3(2) . . . . ? C24 Ru C22 C23 -37.3(2) . . . . ? C21 Ru C22 C23 -116.0(3) . . . . ? C20 Ru C22 C23 -79.2(2) . . . . ? Fe Ru C22 C23 -158.73(16) . . . . ? C3 Ru C22 C21 174.8(2) . . . . ? C4 Ru C22 C21 -67.5(2) . . . . ? C2 Ru C22 C21 47.8(3) . . . . ? C5 Ru C22 C21 -102.7(2) . . . . ? C23 Ru C22 C21 116.0(3) . . . . ? C24 Ru C22 C21 78.6(2) . . . . ? C20 Ru C22 C21 36.8(2) . . . . ? Fe Ru C22 C21 -42.7(3) . . . . ? C3 Ru C22 C27 -63.9(3) . . . . ? C4 Ru C22 C27 53.7(3) . . . . ? C2 Ru C22 C27 169.0(3) . . . . ? C5 Ru C22 C27 18.5(3) . . . . ? C23 Ru C22 C27 -122.8(4) . . . . ? C24 Ru C22 C27 -160.1(4) . . . . ? C21 Ru C22 C27 121.2(4) . . . . ? C20 Ru C22 C27 158.0(4) . . . . ? Fe Ru C22 C27 78.5(3) . . . . ? C21 C22 C23 C24 -1.0(4) . . . . ? C27 C22 C23 C24 -174.8(3) . . . . ? Ru C22 C23 C24 62.7(2) . . . . ? C21 C22 C23 C28 174.4(3) . . . . ? C27 C22 C23 C28 0.6(5) . . . . ? Ru C22 C23 C28 -121.9(3) . . . . ? C21 C22 C23 Ru -63.7(2) . . . . ? C27 C22 C23 Ru 122.5(3) . . . . ? C3 Ru C23 C24 113.4(2) . . . . ? C4 Ru C23 C24 -123.0(3) . . . . ? C2 Ru C23 C24 27.1(3) . . . . ? C5 Ru C23 C24 -164.5(2) . . . . ? C22 Ru C23 C24 -117.5(3) . . . . ? C21 Ru C23 C24 -79.2(2) . . . . ? C20 Ru C23 C24 -37.6(2) . . . . ? Fe Ru C23 C24 3.6(6) . . . . ? C3 Ru C23 C22 -129.2(2) . . . . ? C4 Ru C23 C22 -5.5(3) . . . . ? C2 Ru C23 C22 144.6(2) . . . . ? C5 Ru C23 C22 -47.0(2) . . . . ? C24 Ru C23 C22 117.5(3) . . . . ? C21 Ru C23 C22 38.30(19) . . . . ? C20 Ru C23 C22 79.9(2) . . . . ? Fe Ru C23 C22 121.1(4) . . . . ? C3 Ru C23 C28 -8.1(3) . . . . ? C4 Ru C23 C28 115.5(3) . . . . ? C2 Ru C23 C28 -94.4(3) . . . . ? C5 Ru C23 C28 74.0(3) . . . . ? C22 Ru C23 C28 121.0(4) . . . . ? C24 Ru C23 C28 -121.5(4) . . . . ? C21 Ru C23 C28 159.3(4) . . . . ? C20 Ru C23 C28 -159.1(4) . . . . ? Fe Ru C23 C28 -117.9(4) . . . . ? C22 C23 C24 C20 1.9(4) . . . . ? C28 C23 C24 C20 -173.5(3) . . . . ? Ru C23 C24 C20 64.5(2) . . . . ? C22 C23 C24 C29 170.8(3) . . . . ? C28 C23 C24 C29 -4.5(6) . . . . ? Ru C23 C24 C29 -126.5(4) . . . . ? C22 C23 C24 Ru -62.6(2) . . . . ? C28 C23 C24 Ru 122.0(3) . . . . ? C21 C20 C24 C23 -2.1(4) . . . . ? C25 C20 C24 C23 173.7(3) . . . . ? Ru C20 C24 C23 -62.9(2) . . . . ? C21 C20 C24 C29 -171.1(3) . . . . ? C25 C20 C24 C29 4.6(6) . . . . ? Ru C20 C24 C29 128.1(4) . . . . ? C21 C20 C24 Ru 60.8(2) . . . . ? C25 C20 C24 Ru -123.5(3) . . . . ? C3 Ru C24 C23 -72.9(2) . . . . ? C4 Ru C24 C23 113.4(3) . . . . ? C2 Ru C24 C23 -157.9(2) . . . . ? C5 Ru C24 C23 34.0(5) . . . . ? C22 Ru C24 C23 37.4(2) . . . . ? C21 Ru C24 C23 80.1(2) . . . . ? C20 Ru C24 C23 116.4(3) . . . . ? Fe Ru C24 C23 -178.95(17) . . . . ? C3 Ru C24 C20 170.7(2) . . . . ? C4 Ru C24 C20 -3.0(4) . . . . ? C2 Ru C24 C20 85.7(2) . . . . ? C5 Ru C24 C20 -82.4(4) . . . . ? C23 Ru C24 C20 -116.4(3) . . . . ? C22 Ru C24 C20 -79.0(2) . . . . ? C21 Ru C24 C20 -36.3(2) . . . . ? Fe Ru C24 C20 64.7(2) . . . . ? C3 Ru C24 C29 48.2(4) . . . . ? C4 Ru C24 C29 -125.5(4) . . . . ? C2 Ru C24 C29 -36.8(4) . . . . ? C5 Ru C24 C29 155.1(3) . . . . ? C23 Ru C24 C29 121.1(5) . . . . ? C22 Ru C24 C29 158.5(4) . . . . ? C21 Ru C24 C29 -158.8(4) . . . . ? C20 Ru C24 C29 -122.5(5) . . . . ? Fe Ru C24 C29 -57.8(4) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.448 _refine_diff_density_min -0.533 _refine_diff_density_rms 0.064