data_031006a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C60 H46 Cl2 Fe4 O12 P2 Ru S4' _chemical_formula_weight 1544.52 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 '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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 33.484(12) _cell_length_b 9.174(3) _cell_length_c 21.475(8) _cell_angle_alpha 90.00 _cell_angle_beta 109.064(5) _cell_angle_gamma 90.00 _cell_volume 6235(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 925 _cell_measurement_theta_min 2.60 _cell_measurement_theta_max 26.08 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas NONE _exptl_crystal_density_diffrn 1.645 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3112 _exptl_absorpt_coefficient_mu 1.476 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.814227 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17329 _diffrn_reflns_av_R_equivalents 0.0468 _diffrn_reflns_av_sigmaI/netI 0.0584 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.29 _diffrn_reflns_theta_max 26.40 _reflns_number_total 6373 _reflns_number_gt 4404 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+1.3807P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6373 _refine_ls_number_parameters 384 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0892 _refine_ls_R_factor_gt 0.0496 _refine_ls_wR_factor_ref 0.1296 _refine_ls_wR_factor_gt 0.1063 _refine_ls_goodness_of_fit_ref 1.172 _refine_ls_restrained_S_all 1.172 _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 Ru1 Ru 0.0000 0.44548(6) 0.2500 0.03346(15) Uani 1 2 d S . . Fe1 Fe 0.09860(2) 0.40728(7) 0.47378(3) 0.03473(18) Uani 1 1 d . . . Fe2 Fe 0.14029(2) 0.20878(8) 0.54983(3) 0.0442(2) Uani 1 1 d . . . S1 S 0.11817(4) 0.19567(14) 0.43885(6) 0.0449(3) Uani 1 1 d . . . S2 S 0.16822(4) 0.42528(14) 0.53380(6) 0.0458(3) Uani 1 1 d . . . P1 P 0.08716(3) 0.56543(12) 0.38948(5) 0.0317(3) Uani 1 1 d . . . C1 C 0.04638(16) 0.3405(5) 0.4518(2) 0.0430(11) Uani 1 1 d . . . O1 O 0.01276(12) 0.2945(5) 0.4403(2) 0.0674(11) Uani 1 1 d . . . C2 C 0.08960(16) 0.5302(6) 0.5311(2) 0.0478(12) Uani 1 1 d . . . O2 O 0.08393(15) 0.6051(5) 0.5699(2) 0.0802(14) Uani 1 1 d . . . O3 O 0.13640(19) 0.3267(6) 0.6742(2) 0.1013(17) Uani 1 1 d . . . C3 C 0.13819(19) 0.2789(6) 0.6261(3) 0.0607(15) Uani 1 1 d . . . C4 C 0.1035(2) 0.0663(7) 0.5478(3) 0.0603(15) Uani 1 1 d . . . O4 O 0.08077(17) -0.0274(6) 0.5464(3) 0.0921(15) Uani 1 1 d . . . O5 O 0.21607(17) 0.0253(6) 0.5951(3) 0.1101(19) Uani 1 1 d . . . C5 C 0.1872(2) 0.0979(7) 0.5773(3) 0.0640(16) Uani 1 1 d . . . O6 O 0.20209(12) 0.2464(5) 0.4612(2) 0.0684(11) Uani 1 1 d . . . C6 C 0.16426(17) 0.2179(7) 0.4117(3) 0.0602(15) Uani 1 1 d . . . H6A H 0.1676 0.1298 0.3889 0.072 Uiso 1 1 calc R . . H6B H 0.1586 0.2971 0.3800 0.072 Uiso 1 1 calc R . . C7 C 0.20427(16) 0.3883(7) 0.4876(3) 0.0591(15) Uani 1 1 d . . . H7A H 0.1985 0.4577 0.4516 0.071 Uiso 1 1 calc R . . H7B H 0.2329 0.4055 0.5164 0.071 Uiso 1 1 calc R . . C8 C 0.06535(13) 0.4939(5) 0.3068(2) 0.0351(10) Uani 1 1 d . . . C9 C 0.05306(14) 0.5749(6) 0.2465(2) 0.0416(11) Uani 1 1 d . . . H9 H 0.0519 0.6759 0.2429 0.050 Uiso 1 1 calc R . . C10 C 0.04305(15) 0.4754(6) 0.1936(2) 0.0505(14) Uani 1 1 d . . . H10 H 0.0345 0.4999 0.1491 0.061 Uiso 1 1 calc R . . C11 C 0.04816(15) 0.3351(7) 0.2189(3) 0.0534(14) Uani 1 1 d . . . H11 H 0.0435 0.2496 0.1942 0.064 Uiso 1 1 calc R . . C12 C 0.06157(14) 0.3436(6) 0.2881(2) 0.0448(12) Uani 1 1 d . . . H12 H 0.0671 0.2647 0.3169 0.054 Uiso 1 1 calc R . . C13 C 0.13609(14) 0.6528(5) 0.3884(2) 0.0374(10) Uani 1 1 d . . . C14 C 0.15541(15) 0.6160(6) 0.3421(3) 0.0471(12) Uani 1 1 d . . . H14 H 0.1417 0.5545 0.3073 0.057 Uiso 1 1 calc R . . C15 C 0.19513(17) 0.6712(7) 0.3481(3) 0.0604(15) Uani 1 1 d . . . H15 H 0.2081 0.6452 0.3174 0.073 Uiso 1 1 calc R . . C16 C 0.21534(18) 0.7633(7) 0.3985(3) 0.0644(17) Uani 1 1 d . . . H16 H 0.2420 0.7992 0.4022 0.077 Uiso 1 1 calc R . . C17 C 0.19617(17) 0.8033(6) 0.4439(3) 0.0618(16) Uani 1 1 d . . . H17 H 0.2096 0.8677 0.4776 0.074 Uiso 1 1 calc R . . C18 C 0.15671(15) 0.7470(5) 0.4391(3) 0.0476(12) Uani 1 1 d . . . H18 H 0.1441 0.7728 0.4702 0.057 Uiso 1 1 calc R . . C19 C 0.05271(14) 0.7229(5) 0.3873(2) 0.0365(10) Uani 1 1 d . . . C20 C 0.05495(17) 0.8485(6) 0.3534(3) 0.0533(14) Uani 1 1 d . . . H20 H 0.0757 0.8590 0.3337 0.064 Uiso 1 1 calc R . . C21 C 0.02600(19) 0.9588(6) 0.3491(3) 0.0667(17) Uani 1 1 d . . . H21 H 0.0275 1.0436 0.3262 0.080 Uiso 1 1 calc R . . C22 C -0.0046(2) 0.9461(7) 0.3775(3) 0.0681(17) Uani 1 1 d . . . H22 H -0.0241 1.0206 0.3733 0.082 Uiso 1 1 calc R . . C23 C -0.00657(19) 0.8243(6) 0.4121(3) 0.0645(16) Uani 1 1 d . . . H23 H -0.0271 0.8161 0.4324 0.077 Uiso 1 1 calc R . . C24 C 0.02183(16) 0.7125(6) 0.4173(3) 0.0493(13) Uani 1 1 d . . . H24 H 0.0203 0.6293 0.4412 0.059 Uiso 1 1 calc R . . Cl1 Cl 0.11786(9) 0.9969(3) 0.73803(16) 0.1380(10) Uani 1 1 d . . . C25 C 0.1607(3) 0.8892(8) 0.7415(3) 0.080(2) Uani 1 1 d . . . C26 C 0.1548(3) 0.7711(11) 0.7035(5) 0.122(3) Uani 1 1 d . . . H26 H 0.1280 0.7476 0.6751 0.146 Uiso 1 1 calc R . . C27 C 0.1883(5) 0.6863(13) 0.7067(7) 0.154(5) Uani 1 1 d . . . H27 H 0.1846 0.6070 0.6784 0.185 Uiso 1 1 calc R . . C28 C 0.2280(4) 0.7142(13) 0.7513(7) 0.142(4) Uani 1 1 d . . . H28 H 0.2505 0.6521 0.7546 0.171 Uiso 1 1 calc R . . C29 C 0.2333(3) 0.8356(14) 0.7905(5) 0.125(3) Uani 1 1 d . . . H29 H 0.2597 0.8585 0.8203 0.150 Uiso 1 1 calc R . . C30 C 0.1996(3) 0.9210(10) 0.7850(4) 0.098(3) Uani 1 1 d . . . H30 H 0.2030 1.0034 0.8114 0.117 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 0.0260(3) 0.0443(3) 0.0254(3) 0.000 0.0021(2) 0.000 Fe1 0.0305(4) 0.0424(4) 0.0284(3) 0.0018(3) 0.0058(3) 0.0083(3) Fe2 0.0448(4) 0.0486(4) 0.0344(4) 0.0060(3) 0.0064(3) 0.0143(3) S1 0.0445(7) 0.0466(7) 0.0371(6) -0.0029(5) 0.0045(5) 0.0132(6) S2 0.0359(7) 0.0549(8) 0.0385(7) 0.0005(6) 0.0012(5) 0.0072(6) P1 0.0267(6) 0.0366(6) 0.0281(5) -0.0007(5) 0.0039(4) 0.0018(5) C1 0.045(3) 0.045(3) 0.039(3) 0.012(2) 0.013(2) 0.008(2) O1 0.039(2) 0.089(3) 0.070(3) 0.019(2) 0.012(2) -0.007(2) C2 0.044(3) 0.059(3) 0.039(3) 0.005(2) 0.011(2) 0.015(2) O2 0.095(3) 0.097(3) 0.049(2) -0.018(2) 0.023(2) 0.030(3) O3 0.165(5) 0.098(4) 0.055(3) -0.006(3) 0.054(3) -0.001(3) C3 0.077(4) 0.060(4) 0.045(3) 0.008(3) 0.019(3) 0.010(3) C4 0.067(4) 0.054(4) 0.057(4) 0.010(3) 0.016(3) 0.012(3) O4 0.097(4) 0.074(3) 0.108(4) 0.009(3) 0.037(3) -0.007(3) O5 0.089(4) 0.124(4) 0.096(4) 0.015(3) 0.000(3) 0.066(3) C5 0.062(4) 0.070(4) 0.048(3) 0.006(3) 0.003(3) 0.021(3) O6 0.047(2) 0.092(3) 0.066(3) 0.003(2) 0.018(2) 0.028(2) C6 0.053(4) 0.081(4) 0.046(3) -0.003(3) 0.016(3) 0.021(3) C7 0.033(3) 0.075(4) 0.067(4) 0.008(3) 0.014(3) 0.008(3) C8 0.021(2) 0.053(3) 0.029(2) -0.004(2) 0.0057(18) -0.0033(19) C9 0.028(2) 0.059(3) 0.034(2) 0.006(2) 0.005(2) -0.002(2) C10 0.033(3) 0.089(4) 0.030(2) -0.005(3) 0.010(2) 0.001(3) C11 0.037(3) 0.076(4) 0.039(3) -0.023(3) 0.001(2) 0.011(3) C12 0.036(3) 0.049(3) 0.042(3) -0.007(2) 0.003(2) 0.005(2) C13 0.031(2) 0.045(3) 0.031(2) 0.006(2) 0.003(2) -0.002(2) C14 0.036(3) 0.061(3) 0.043(3) 0.004(2) 0.011(2) 0.000(2) C15 0.041(3) 0.079(4) 0.060(4) 0.014(3) 0.015(3) 0.002(3) C16 0.033(3) 0.074(4) 0.078(4) 0.022(4) 0.007(3) -0.010(3) C17 0.047(3) 0.058(4) 0.062(4) -0.002(3) -0.007(3) -0.012(3) C18 0.037(3) 0.049(3) 0.049(3) -0.002(2) 0.003(2) -0.003(2) C19 0.033(2) 0.038(3) 0.033(2) 0.000(2) 0.002(2) 0.006(2) C20 0.048(3) 0.044(3) 0.064(4) 0.004(3) 0.013(3) -0.004(2) C21 0.062(4) 0.036(3) 0.091(5) 0.019(3) 0.009(4) 0.004(3) C22 0.061(4) 0.057(4) 0.082(5) 0.011(3) 0.018(4) 0.022(3) C23 0.061(4) 0.072(4) 0.063(4) 0.013(3) 0.024(3) 0.028(3) C24 0.050(3) 0.049(3) 0.050(3) 0.011(2) 0.017(3) 0.016(2) Cl1 0.134(2) 0.1145(18) 0.180(3) 0.0161(19) 0.071(2) 0.0101(16) C25 0.097(6) 0.088(5) 0.058(4) -0.007(4) 0.031(4) -0.027(4) C26 0.117(8) 0.132(8) 0.118(8) -0.050(7) 0.040(7) -0.040(7) C27 0.149(11) 0.135(10) 0.193(13) -0.089(9) 0.077(11) -0.045(9) C28 0.151(11) 0.117(9) 0.181(13) 0.006(8) 0.086(10) 0.015(8) C29 0.101(8) 0.157(10) 0.119(9) 0.007(8) 0.038(7) 0.004(7) C30 0.117(7) 0.106(6) 0.080(5) -0.022(5) 0.045(5) -0.046(6) _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 C9 2.158(5) . ? Ru1 C9 2.158(5) 2 ? Ru1 C12 2.166(5) . ? Ru1 C12 2.166(5) 2 ? Ru1 C8 2.175(4) . ? Ru1 C8 2.175(4) 2 ? Ru1 C10 2.182(5) 2 ? Ru1 C10 2.182(5) . ? Ru1 C11 2.186(5) . ? Ru1 C11 2.186(5) 2 ? Fe1 C1 1.765(5) . ? Fe1 C2 1.766(5) . ? Fe1 P1 2.2530(14) . ? Fe1 S1 2.2543(15) . ? Fe1 S2 2.2716(15) . ? Fe1 Fe2 2.5383(11) . ? Fe2 C3 1.782(6) . ? Fe2 C4 1.787(7) . ? Fe2 C5 1.800(6) . ? Fe2 S1 2.2559(16) . ? Fe2 S2 2.2689(17) . ? S1 C6 1.831(6) . ? S2 C7 1.828(5) . ? P1 C8 1.808(4) . ? P1 C13 1.831(5) . ? P1 C19 1.839(4) . ? C1 O1 1.151(6) . ? C2 O2 1.143(6) . ? O3 C3 1.144(6) . ? C4 O4 1.142(7) . ? O5 C5 1.134(7) . ? O6 C6 1.388(7) . ? O6 C7 1.412(7) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C12 1.431(7) . ? C8 C9 1.431(6) . ? C9 C10 1.410(7) . ? C9 H9 0.9300 . ? C10 C11 1.386(8) . ? C10 H10 0.9300 . ? C11 C12 1.408(7) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C18 1.385(7) . ? C13 C14 1.392(6) . ? C14 C15 1.390(7) . ? C14 H14 0.9300 . ? C15 C16 1.366(8) . ? C15 H15 0.9300 . ? C16 C17 1.381(8) . ? C16 H16 0.9300 . ? C17 C18 1.391(7) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.378(7) . ? C19 C24 1.390(7) . ? C20 C21 1.383(8) . ? C20 H20 0.9300 . ? C21 C22 1.359(8) . ? C21 H21 0.9300 . ? C22 C23 1.355(8) . ? C22 H22 0.9300 . ? C23 C24 1.378(7) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? Cl1 C25 1.724(8) . ? C25 C26 1.333(10) . ? C25 C30 1.364(11) . ? C26 C27 1.347(14) . ? C26 H26 0.9300 . ? C27 C28 1.385(15) . ? C27 H27 0.9300 . ? C28 C29 1.372(14) . ? C28 H28 0.9300 . ? C29 C30 1.345(12) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? 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 C9 Ru1 C9 113.2(3) . 2 ? C9 Ru1 C12 63.76(19) . . ? C9 Ru1 C12 156.49(18) 2 . ? C9 Ru1 C12 156.49(18) . 2 ? C9 Ru1 C12 63.76(19) 2 2 ? C12 Ru1 C12 128.9(3) . 2 ? C9 Ru1 C8 38.58(16) . . ? C9 Ru1 C8 123.84(17) 2 . ? C12 Ru1 C8 38.48(17) . . ? C12 Ru1 C8 163.57(18) 2 . ? C9 Ru1 C8 123.84(17) . 2 ? C9 Ru1 C8 38.58(16) 2 2 ? C12 Ru1 C8 163.57(18) . 2 ? C12 Ru1 C8 38.48(17) 2 2 ? C8 Ru1 C8 156.4(3) . 2 ? C9 Ru1 C10 130.6(2) . 2 ? C9 Ru1 C10 37.92(18) 2 2 ? C12 Ru1 C10 124.36(19) . 2 ? C12 Ru1 C10 62.9(2) 2 2 ? C8 Ru1 C10 112.89(17) . 2 ? C8 Ru1 C10 63.87(17) 2 2 ? C9 Ru1 C10 37.92(18) . . ? C9 Ru1 C10 130.6(2) 2 . ? C12 Ru1 C10 62.9(2) . . ? C12 Ru1 C10 124.36(19) 2 . ? C8 Ru1 C10 63.87(17) . . ? C8 Ru1 C10 112.89(17) 2 . ? C10 Ru1 C10 165.5(3) 2 . ? C9 Ru1 C11 63.0(2) . . ? C9 Ru1 C11 164.45(19) 2 . ? C12 Ru1 C11 37.75(18) . . ? C12 Ru1 C11 113.0(2) 2 . ? C8 Ru1 C11 63.81(17) . . ? C8 Ru1 C11 129.11(17) 2 . ? C10 Ru1 C11 156.2(2) 2 . ? C10 Ru1 C11 37.0(2) . . ? C9 Ru1 C11 164.45(19) . 2 ? C9 Ru1 C11 63.0(2) 2 2 ? C12 Ru1 C11 113.0(2) . 2 ? C12 Ru1 C11 37.75(18) 2 2 ? C8 Ru1 C11 129.11(17) . 2 ? C8 Ru1 C11 63.81(17) 2 2 ? C10 Ru1 C11 37.0(2) 2 2 ? C10 Ru1 C11 156.2(2) . 2 ? C11 Ru1 C11 124.8(3) . 2 ? C1 Fe1 C2 91.6(2) . . ? C1 Fe1 P1 96.61(15) . . ? C2 Fe1 P1 97.22(17) . . ? C1 Fe1 S1 88.98(16) . . ? C2 Fe1 S1 156.35(17) . . ? P1 Fe1 S1 106.19(5) . . ? C1 Fe1 S2 156.95(16) . . ? C2 Fe1 S2 86.29(17) . . ? P1 Fe1 S2 106.42(5) . . ? S1 Fe1 S2 84.00(5) . . ? C1 Fe1 Fe2 102.21(15) . . ? C2 Fe1 Fe2 101.13(16) . . ? P1 Fe1 Fe2 153.17(4) . . ? S1 Fe1 Fe2 55.78(4) . . ? S2 Fe1 Fe2 55.96(4) . . ? C3 Fe2 C4 93.0(3) . . ? C3 Fe2 C5 101.2(3) . . ? C4 Fe2 C5 96.6(3) . . ? C3 Fe2 S1 153.14(19) . . ? C4 Fe2 S1 87.1(2) . . ? C5 Fe2 S1 105.46(19) . . ? C3 Fe2 S2 88.02(19) . . ? C4 Fe2 S2 162.14(19) . . ? C5 Fe2 S2 100.7(2) . . ? S1 Fe2 S2 84.02(5) . . ? C3 Fe2 Fe1 98.85(19) . . ? C4 Fe2 Fe1 106.24(19) . . ? C5 Fe2 Fe1 148.6(2) . . ? S1 Fe2 Fe1 55.72(4) . . ? S2 Fe2 Fe1 56.06(4) . . ? C6 S1 Fe1 112.1(2) . . ? C6 S1 Fe2 108.11(19) . . ? Fe1 S1 Fe2 68.50(4) . . ? C7 S2 Fe2 107.3(2) . . ? C7 S2 Fe1 114.6(2) . . ? Fe2 S2 Fe1 67.98(5) . . ? C8 P1 C13 102.9(2) . . ? C8 P1 C19 102.2(2) . . ? C13 P1 C19 102.2(2) . . ? C8 P1 Fe1 117.61(16) . . ? C13 P1 Fe1 111.98(15) . . ? C19 P1 Fe1 117.83(15) . . ? O1 C1 Fe1 177.0(4) . . ? O2 C2 Fe1 177.2(5) . . ? O3 C3 Fe2 178.4(6) . . ? O4 C4 Fe2 178.2(6) . . ? O5 C5 Fe2 178.2(7) . . ? C6 O6 C7 113.3(4) . . ? O6 C6 S1 115.4(4) . . ? O6 C6 H6A 108.4 . . ? S1 C6 H6A 108.4 . . ? O6 C6 H6B 108.4 . . ? S1 C6 H6B 108.4 . . ? H6A C6 H6B 107.5 . . ? O6 C7 S2 115.6(4) . . ? O6 C7 H7A 108.4 . . ? S2 C7 H7A 108.4 . . ? O6 C7 H7B 108.4 . . ? S2 C7 H7B 108.4 . . ? H7A C7 H7B 107.5 . . ? C12 C8 C9 105.9(4) . . ? C12 C8 P1 126.6(4) . . ? C9 C8 P1 127.2(4) . . ? C12 C8 Ru1 70.4(3) . . ? C9 C8 Ru1 70.1(3) . . ? P1 C8 Ru1 129.4(2) . . ? C10 C9 C8 108.4(5) . . ? C10 C9 Ru1 72.0(3) . . ? C8 C9 Ru1 71.3(3) . . ? C10 C9 H9 125.8 . . ? C8 C9 H9 125.8 . . ? Ru1 C9 H9 122.6 . . ? C11 C10 C9 108.6(4) . . ? C11 C10 Ru1 71.6(3) . . ? C9 C10 Ru1 70.1(3) . . ? C11 C10 H10 125.7 . . ? C9 C10 H10 125.7 . . ? Ru1 C10 H10 124.1 . . ? C10 C11 C12 108.6(5) . . ? C10 C11 Ru1 71.4(3) . . ? C12 C11 Ru1 70.4(3) . . ? C10 C11 H11 125.7 . . ? C12 C11 H11 125.7 . . ? Ru1 C11 H11 124.1 . . ? C11 C12 C8 108.6(5) . . ? C11 C12 Ru1 71.9(3) . . ? C8 C12 Ru1 71.1(3) . . ? C11 C12 H12 125.7 . . ? C8 C12 H12 125.7 . . ? Ru1 C12 H12 123.0 . . ? C18 C13 C14 118.9(4) . . ? C18 C13 P1 118.8(4) . . ? C14 C13 P1 121.9(4) . . ? C15 C14 C13 120.0(5) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C16 C15 C14 120.6(5) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C15 C16 C17 120.0(5) . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C16 C17 C18 120.0(5) . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C13 C18 C17 120.5(5) . . ? C13 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C20 C19 C24 118.6(4) . . ? C20 C19 P1 121.9(4) . . ? C24 C19 P1 119.3(4) . . ? C19 C20 C21 119.4(5) . . ? C19 C20 H20 120.3 . . ? C21 C20 H20 120.3 . . ? C22 C21 C20 121.4(5) . . ? C22 C21 H21 119.3 . . ? C20 C21 H21 119.3 . . ? C23 C22 C21 119.8(5) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C22 C23 C24 120.2(5) . . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.9 . . ? C23 C24 C19 120.6(5) . . ? C23 C24 H24 119.7 . . ? C19 C24 H24 119.7 . . ? C26 C25 C30 120.7(9) . . ? C26 C25 Cl1 119.0(8) . . ? C30 C25 Cl1 120.2(7) . . ? C25 C26 C27 118.9(10) . . ? C25 C26 H26 120.5 . . ? C27 C26 H26 120.5 . . ? C26 C27 C28 121.5(11) . . ? C26 C27 H27 119.2 . . ? C28 C27 H27 119.2 . . ? C29 C28 C27 118.5(11) . . ? C29 C28 H28 120.7 . . ? C27 C28 H28 120.7 . . ? C30 C29 C28 118.7(11) . . ? C30 C29 H29 120.6 . . ? C28 C29 H29 120.6 . . ? C29 C30 C25 121.4(9) . . ? C29 C30 H30 119.3 . . ? C25 C30 H30 119.3 . . ? 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 Fe1 Fe2 C3 -90.3(3) . . . . ? C2 Fe1 Fe2 C3 3.8(3) . . . . ? P1 Fe1 Fe2 C3 136.1(2) . . . . ? S1 Fe1 Fe2 C3 -170.6(2) . . . . ? S2 Fe1 Fe2 C3 81.5(2) . . . . ? C1 Fe1 Fe2 C4 5.4(3) . . . . ? C2 Fe1 Fe2 C4 99.6(3) . . . . ? P1 Fe1 Fe2 C4 -128.1(2) . . . . ? S1 Fe1 Fe2 C4 -74.8(2) . . . . ? S2 Fe1 Fe2 C4 177.3(2) . . . . ? C1 Fe1 Fe2 C5 140.4(4) . . . . ? C2 Fe1 Fe2 C5 -125.5(4) . . . . ? P1 Fe1 Fe2 C5 6.8(4) . . . . ? S1 Fe1 Fe2 C5 60.1(4) . . . . ? S2 Fe1 Fe2 C5 -47.7(4) . . . . ? C1 Fe1 Fe2 S1 80.26(17) . . . . ? C2 Fe1 Fe2 S1 174.41(18) . . . . ? P1 Fe1 Fe2 S1 -53.30(11) . . . . ? S2 Fe1 Fe2 S1 -107.86(6) . . . . ? C1 Fe1 Fe2 S2 -171.88(17) . . . . ? C2 Fe1 Fe2 S2 -77.73(18) . . . . ? P1 Fe1 Fe2 S2 54.56(10) . . . . ? S1 Fe1 Fe2 S2 107.86(6) . . . . ? C1 Fe1 S1 C6 152.9(2) . . . . ? C2 Fe1 S1 C6 -115.4(5) . . . . ? P1 Fe1 S1 C6 56.3(2) . . . . ? S2 Fe1 S1 C6 -49.1(2) . . . . ? Fe2 Fe1 S1 C6 -101.6(2) . . . . ? C1 Fe1 S1 Fe2 -105.54(15) . . . . ? C2 Fe1 S1 Fe2 -13.8(4) . . . . ? P1 Fe1 S1 Fe2 157.87(5) . . . . ? S2 Fe1 S1 Fe2 52.47(5) . . . . ? C3 Fe2 S1 C6 128.3(5) . . . . ? C4 Fe2 S1 C6 -140.8(3) . . . . ? C5 Fe2 S1 C6 -44.8(3) . . . . ? S2 Fe2 S1 C6 54.7(2) . . . . ? Fe1 Fe2 S1 C6 107.3(2) . . . . ? C3 Fe2 S1 Fe1 21.0(5) . . . . ? C4 Fe2 S1 Fe1 111.91(19) . . . . ? C5 Fe2 S1 Fe1 -152.1(2) . . . . ? S2 Fe2 S1 Fe1 -52.56(5) . . . . ? C3 Fe2 S2 C7 147.9(3) . . . . ? C4 Fe2 S2 C7 -118.5(7) . . . . ? C5 Fe2 S2 C7 46.8(3) . . . . ? S1 Fe2 S2 C7 -57.8(2) . . . . ? Fe1 Fe2 S2 C7 -110.1(2) . . . . ? C3 Fe2 S2 Fe1 -102.1(2) . . . . ? C4 Fe2 S2 Fe1 -8.4(6) . . . . ? C5 Fe2 S2 Fe1 156.9(2) . . . . ? S1 Fe2 S2 Fe1 52.26(4) . . . . ? C1 Fe1 S2 C7 120.4(5) . . . . ? C2 Fe1 S2 C7 -154.2(3) . . . . ? P1 Fe1 S2 C7 -57.7(2) . . . . ? S1 Fe1 S2 C7 47.4(2) . . . . ? Fe2 Fe1 S2 C7 99.7(2) . . . . ? C1 Fe1 S2 Fe2 20.7(4) . . . . ? C2 Fe1 S2 Fe2 106.09(17) . . . . ? P1 Fe1 S2 Fe2 -157.46(5) . . . . ? S1 Fe1 S2 Fe2 -52.32(5) . . . . ? C1 Fe1 P1 C8 -56.2(2) . . . . ? C2 Fe1 P1 C8 -148.7(2) . . . . ? S1 Fe1 P1 C8 34.62(16) . . . . ? S2 Fe1 P1 C8 123.01(16) . . . . ? Fe2 Fe1 P1 C8 78.28(18) . . . . ? C1 Fe1 P1 C13 -175.1(2) . . . . ? C2 Fe1 P1 C13 92.4(2) . . . . ? S1 Fe1 P1 C13 -84.20(17) . . . . ? S2 Fe1 P1 C13 4.20(18) . . . . ? Fe2 Fe1 P1 C13 -40.5(2) . . . . ? C1 Fe1 P1 C19 66.8(2) . . . . ? C2 Fe1 P1 C19 -25.7(2) . . . . ? S1 Fe1 P1 C19 157.66(17) . . . . ? S2 Fe1 P1 C19 -113.94(18) . . . . ? Fe2 Fe1 P1 C19 -158.68(18) . . . . ? C2 Fe1 C1 O1 -66(9) . . . . ? P1 Fe1 C1 O1 -163(9) . . . . ? S1 Fe1 C1 O1 91(9) . . . . ? S2 Fe1 C1 O1 19(9) . . . . ? Fe2 Fe1 C1 O1 36(9) . . . . ? C1 Fe1 C2 O2 77(10) . . . . ? P1 Fe1 C2 O2 174(100) . . . . ? S1 Fe1 C2 O2 -14(11) . . . . ? S2 Fe1 C2 O2 -80(10) . . . . ? Fe2 Fe1 C2 O2 -25(10) . . . . ? C4 Fe2 C3 O3 -113(23) . . . . ? C5 Fe2 C3 O3 150(23) . . . . ? S1 Fe2 C3 O3 -23(23) . . . . ? S2 Fe2 C3 O3 49(23) . . . . ? Fe1 Fe2 C3 O3 -6(23) . . . . ? C3 Fe2 C4 O4 -126(20) . . . . ? C5 Fe2 C4 O4 -24(20) . . . . ? S1 Fe2 C4 O4 81(20) . . . . ? S2 Fe2 C4 O4 141(20) . . . . ? Fe1 Fe2 C4 O4 134(20) . . . . ? C3 Fe2 C5 O5 79(20) . . . . ? C4 Fe2 C5 O5 -15(20) . . . . ? S1 Fe2 C5 O5 -104(20) . . . . ? S2 Fe2 C5 O5 169(100) . . . . ? Fe1 Fe2 C5 O5 -152(20) . . . . ? C7 O6 C6 S1 -72.0(6) . . . . ? Fe1 S1 C6 O6 69.9(5) . . . . ? Fe2 S1 C6 O6 -3.6(5) . . . . ? C6 O6 C7 S2 67.4(6) . . . . ? Fe2 S2 C7 O6 11.0(5) . . . . ? Fe1 S2 C7 O6 -62.2(4) . . . . ? C13 P1 C8 C12 111.2(4) . . . . ? C19 P1 C8 C12 -143.0(4) . . . . ? Fe1 P1 C8 C12 -12.3(4) . . . . ? C13 P1 C8 C9 -60.8(4) . . . . ? C19 P1 C8 C9 45.0(4) . . . . ? Fe1 P1 C8 C9 175.7(3) . . . . ? C13 P1 C8 Ru1 -154.8(3) . . . . ? C19 P1 C8 Ru1 -49.0(3) . . . . ? Fe1 P1 C8 Ru1 81.7(3) . . . . ? C9 Ru1 C8 C12 -116.0(4) . . . . ? C9 Ru1 C8 C12 158.5(3) 2 . . . ? C12 Ru1 C8 C12 45.5(9) 2 . . . ? C8 Ru1 C8 C12 -166.2(3) 2 . . . ? C10 Ru1 C8 C12 117.0(3) 2 . . . ? C10 Ru1 C8 C12 -78.5(3) . . . . ? C11 Ru1 C8 C12 -37.1(3) . . . . ? C11 Ru1 C8 C12 77.7(4) 2 . . . ? C9 Ru1 C8 C9 -85.5(4) 2 . . . ? C12 Ru1 C8 C9 116.0(4) . . . . ? C12 Ru1 C8 C9 161.4(6) 2 . . . ? C8 Ru1 C8 C9 -50.2(3) 2 . . . ? C10 Ru1 C8 C9 -127.1(3) 2 . . . ? C10 Ru1 C8 C9 37.4(3) . . . . ? C11 Ru1 C8 C9 78.8(3) . . . . ? C11 Ru1 C8 C9 -166.4(3) 2 . . . ? C9 Ru1 C8 P1 122.3(5) . . . . ? C9 Ru1 C8 P1 36.8(4) 2 . . . ? C12 Ru1 C8 P1 -121.8(5) . . . . ? C12 Ru1 C8 P1 -76.3(8) 2 . . . ? C8 Ru1 C8 P1 72.0(3) 2 . . . ? C10 Ru1 C8 P1 -4.8(4) 2 . . . ? C10 Ru1 C8 P1 159.7(4) . . . . ? C11 Ru1 C8 P1 -158.9(4) . . . . ? C11 Ru1 C8 P1 -44.1(4) 2 . . . ? C12 C8 C9 C10 -1.1(5) . . . . ? P1 C8 C9 C10 172.3(3) . . . . ? Ru1 C8 C9 C10 -62.8(3) . . . . ? C12 C8 C9 Ru1 61.7(3) . . . . ? P1 C8 C9 Ru1 -124.9(3) . . . . ? C9 Ru1 C9 C10 -126.9(3) 2 . . . ? C12 Ru1 C9 C10 78.8(3) . . . . ? C12 Ru1 C9 C10 -49.5(6) 2 . . . ? C8 Ru1 C9 C10 117.4(4) . . . . ? C8 Ru1 C9 C10 -84.3(3) 2 . . . ? C10 Ru1 C9 C10 -167.2(3) 2 . . . ? C11 Ru1 C9 C10 36.4(3) . . . . ? C11 Ru1 C9 C10 160.4(7) 2 . . . ? C9 Ru1 C9 C8 115.7(3) 2 . . . ? C12 Ru1 C9 C8 -38.6(3) . . . . ? C12 Ru1 C9 C8 -166.9(4) 2 . . . ? C8 Ru1 C9 C8 158.3(3) 2 . . . ? C10 Ru1 C9 C8 75.4(3) 2 . . . ? C10 Ru1 C9 C8 -117.4(4) . . . . ? C11 Ru1 C9 C8 -81.0(3) . . . . ? C11 Ru1 C9 C8 43.0(9) 2 . . . ? C8 C9 C10 C11 0.8(5) . . . . ? Ru1 C9 C10 C11 -61.6(3) . . . . ? C8 C9 C10 Ru1 62.4(3) . . . . ? C9 Ru1 C10 C11 118.5(4) . . . . ? C9 Ru1 C10 C11 -166.2(3) 2 . . . ? C12 Ru1 C10 C11 37.2(3) . . . . ? C12 Ru1 C10 C11 -83.1(3) 2 . . . ? C8 Ru1 C10 C11 80.4(3) . . . . ? C8 Ru1 C10 C11 -125.3(3) 2 . . . ? C10 Ru1 C10 C11 160.8(3) 2 . . . ? C11 Ru1 C10 C11 -48.6(7) 2 . . . ? C9 Ru1 C10 C9 75.3(4) 2 . . . ? C12 Ru1 C10 C9 -81.3(3) . . . . ? C12 Ru1 C10 C9 158.4(3) 2 . . . ? C8 Ru1 C10 C9 -38.1(3) . . . . ? C8 Ru1 C10 C9 116.2(3) 2 . . . ? C10 Ru1 C10 C9 42.3(3) 2 . . . ? C11 Ru1 C10 C9 -118.5(4) . . . . ? C11 Ru1 C10 C9 -167.1(4) 2 . . . ? C9 C10 C11 C12 -0.2(6) . . . . ? Ru1 C10 C11 C12 -60.8(4) . . . . ? C9 C10 C11 Ru1 60.7(3) . . . . ? C9 Ru1 C11 C10 -37.3(3) . . . . ? C9 Ru1 C11 C10 42.5(9) 2 . . . ? C12 Ru1 C11 C10 -118.5(5) . . . . ? C12 Ru1 C11 C10 117.1(3) 2 . . . ? C8 Ru1 C11 C10 -80.6(3) . . . . ? C8 Ru1 C11 C10 75.8(4) 2 . . . ? C10 Ru1 C11 C10 -168.3(3) 2 . . . ? C11 Ru1 C11 C10 158.4(3) 2 . . . ? C9 Ru1 C11 C12 81.2(3) . . . . ? C9 Ru1 C11 C12 161.0(6) 2 . . . ? C12 Ru1 C11 C12 -124.4(4) 2 . . . ? C8 Ru1 C11 C12 37.8(3) . . . . ? C8 Ru1 C11 C12 -165.7(3) 2 . . . ? C10 Ru1 C11 C12 -49.8(7) 2 . . . ? C10 Ru1 C11 C12 118.5(5) . . . . ? C11 Ru1 C11 C12 -83.1(3) 2 . . . ? C10 C11 C12 C8 -0.5(6) . . . . ? Ru1 C11 C12 C8 -62.0(3) . . . . ? C10 C11 C12 Ru1 61.5(3) . . . . ? C9 C8 C12 C11 1.0(5) . . . . ? P1 C8 C12 C11 -172.4(3) . . . . ? Ru1 C8 C12 C11 62.5(3) . . . . ? C9 C8 C12 Ru1 -61.5(3) . . . . ? P1 C8 C12 Ru1 125.1(3) . . . . ? C9 Ru1 C12 C11 -79.1(4) . . . . ? C9 Ru1 C12 C11 -167.4(5) 2 . . . ? C12 Ru1 C12 C11 77.2(3) 2 . . . ? C8 Ru1 C12 C11 -117.8(5) . . . . ? C8 Ru1 C12 C11 42.5(8) 2 . . . ? C10 Ru1 C12 C11 158.1(4) 2 . . . ? C10 Ru1 C12 C11 -36.5(3) . . . . ? C11 Ru1 C12 C11 117.7(4) 2 . . . ? C9 Ru1 C12 C8 38.7(3) . . . . ? C9 Ru1 C12 C8 -49.6(6) 2 . . . ? C12 Ru1 C12 C8 -165.0(3) 2 . . . ? C8 Ru1 C12 C8 160.3(5) 2 . . . ? C10 Ru1 C12 C8 -84.1(3) 2 . . . ? C10 Ru1 C12 C8 81.3(3) . . . . ? C11 Ru1 C12 C8 117.8(5) . . . . ? C11 Ru1 C12 C8 -124.6(3) 2 . . . ? C8 P1 C13 C18 166.0(4) . . . . ? C19 P1 C13 C18 60.3(4) . . . . ? Fe1 P1 C13 C18 -66.8(4) . . . . ? C8 P1 C13 C14 -20.8(4) . . . . ? C19 P1 C13 C14 -126.5(4) . . . . ? Fe1 P1 C13 C14 106.4(4) . . . . ? C18 C13 C14 C15 1.3(7) . . . . ? P1 C13 C14 C15 -171.9(4) . . . . ? C13 C14 C15 C16 -0.9(8) . . . . ? C14 C15 C16 C17 -0.5(9) . . . . ? C15 C16 C17 C18 1.5(9) . . . . ? C14 C13 C18 C17 -0.3(7) . . . . ? P1 C13 C18 C17 173.1(4) . . . . ? C16 C17 C18 C13 -1.1(8) . . . . ? C8 P1 C19 C20 -72.3(4) . . . . ? C13 P1 C19 C20 33.9(5) . . . . ? Fe1 P1 C19 C20 157.1(4) . . . . ? C8 P1 C19 C24 103.9(4) . . . . ? C13 P1 C19 C24 -149.9(4) . . . . ? Fe1 P1 C19 C24 -26.7(5) . . . . ? C24 C19 C20 C21 -1.4(8) . . . . ? P1 C19 C20 C21 174.8(4) . . . . ? C19 C20 C21 C22 0.1(9) . . . . ? C20 C21 C22 C23 1.3(10) . . . . ? C21 C22 C23 C24 -1.3(10) . . . . ? C22 C23 C24 C19 -0.1(9) . . . . ? C20 C19 C24 C23 1.4(8) . . . . ? P1 C19 C24 C23 -174.9(4) . . . . ? C30 C25 C26 C27 -2.5(14) . . . . ? Cl1 C25 C26 C27 -179.4(9) . . . . ? C25 C26 C27 C28 3.8(19) . . . . ? C26 C27 C28 C29 -3(2) . . . . ? C27 C28 C29 C30 1.3(17) . . . . ? C28 C29 C30 C25 -0.1(14) . . . . ? C26 C25 C30 C29 0.7(13) . . . . ? Cl1 C25 C30 C29 177.5(7) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.40 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.860 _refine_diff_density_min -0.551 _refine_diff_density_rms 0.153