# Copyright The Royal Society of Chemistry, 1998 # CCDC Number: 186/1194 data_compound_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H11 Ir O11 Ru3' _chemical_formula_weight 982.75 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ir' 'Ir' -1.4442 7.9887 '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' '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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 9.3321(14) _cell_length_b 32.744(3) _cell_length_c 9.3486(15) _cell_angle_alpha 90.00 _cell_angle_beta 98.413(12) _cell_angle_gamma 90.00 _cell_volume 2825.9(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 24 _cell_measurement_theta_min 12.6 _cell_measurement_theta_max 17.85 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.27 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.310 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1832 _exptl_absorpt_coefficient_mu 6.323 _exptl_absorpt_correction_type 'empirical psi scans' _exptl_absorpt_correction_T_min 0.0595 _exptl_absorpt_correction_T_max 0.1764 _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 'STOE-Siemens AED2' _diffrn_measurement_method 2\Q/\W _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% <2 _diffrn_reflns_number 5254 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0267 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 25.49 _reflns_number_total 5254 _reflns_number_gt 4596 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE DIF4' _computing_cell_refinement 'STOE DIF4' _computing_data_reduction 'STOE REDU4' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Zortep (Zsolnai and Pritzkow, 1994)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+22.2133P] 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 0.00065(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 5254 _refine_ls_number_parameters 366 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0478 _refine_ls_R_factor_gt 0.0366 _refine_ls_wR_factor_ref 0.0820 _refine_ls_wR_factor_gt 0.0735 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_restrained_S_all 1.130 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.63657(4) 0.184313(9) 0.23339(3) 0.03772(11) Uani 1 d . . . Ru1 Ru 0.54482(7) 0.184873(19) -0.06252(7) 0.03598(16) Uani 1 d . . . H1RU H 0.701(9) 0.178(2) -0.081(9) 0.05(2) Uiso 1 d . . . Ru2 Ru 0.52597(6) 0.114253(18) 0.11151(6) 0.03181(15) Uani 1 d . . . Ru3 Ru 0.79495(7) 0.139220(19) 0.05430(7) 0.03640(16) Uani 1 d . . . C1 C 0.5020(11) 0.2219(3) 0.2848(10) 0.058(2) Uani 1 d . . . C2 C 0.7765(11) 0.1961(3) 0.3938(12) 0.061(3) Uani 1 d . . . C3 C 0.5597(10) 0.1323(3) 0.3228(9) 0.048(2) Uani 1 d . . . C4 C 0.8690(9) 0.1001(3) 0.1949(11) 0.051(2) Uani 1 d . . . C5 C 0.9300(10) 0.1805(3) 0.1407(11) 0.056(2) Uani 1 d . . . C6 C 0.9140(11) 0.1242(3) -0.0896(12) 0.066(3) Uani 1 d . . . C7 C 0.5501(11) 0.1990(3) -0.2606(10) 0.050(2) Uani 1 d . . . C8 C 0.6221(10) 0.2387(3) 0.0021(10) 0.049(2) Uani 1 d . . . C9 C 0.3453(10) 0.1954(3) -0.0629(10) 0.051(2) Uani 1 d . . . C10 C 0.3251(9) 0.1124(3) 0.1144(10) 0.046(2) Uani 1 d . . . C11 C 0.5442(9) 0.0603(3) 0.1826(10) 0.047(2) Uani 1 d . . . C12 C 0.6327(8) 0.1006(2) -0.0741(8) 0.0389(18) Uani 1 d . . . C13 C 0.5071(8) 0.1227(2) -0.1248(8) 0.0366(17) Uani 1 d . . . C14 C 0.6788(9) 0.0615(2) -0.1364(9) 0.0417(19) Uani 1 d . . . C15 C 0.7513(9) 0.0306(2) -0.0535(10) 0.048(2) Uani 1 d . . . H15 H 0.7648 0.0328 0.0467 0.057 Uiso 1 calc R . . C16 C 0.8041(10) -0.0034(3) -0.1163(12) 0.058(2) Uani 1 d . . . H16 H 0.8508 -0.0239 -0.0586 0.070 Uiso 1 calc R . . C17 C 0.7875(12) -0.0068(3) -0.2631(12) 0.069(3) Uani 1 d . . . H17 H 0.8238 -0.0295 -0.3055 0.083 Uiso 1 calc R . . C18 C 0.7164(13) 0.0237(3) -0.3494(11) 0.073(3) Uani 1 d . . . H18 H 0.7048 0.0214 -0.4496 0.087 Uiso 1 calc R . . C19 C 0.6632(11) 0.0572(3) -0.2857(10) 0.057(2) Uani 1 d . . . H19 H 0.6156 0.0775 -0.3440 0.069 Uiso 1 calc R . . C20 C 0.3821(9) 0.1062(3) -0.2238(8) 0.0402(18) Uani 1 d . . . C21 C 0.3335(10) 0.0662(3) -0.2068(10) 0.055(2) Uani 1 d . . . H21 H 0.3813 0.0502 -0.1325 0.066 Uiso 1 calc R . . C22 C 0.2181(11) 0.0499(3) -0.2959(11) 0.060(3) Uani 1 d . . . H22 H 0.1877 0.0234 -0.2803 0.072 Uiso 1 calc R . . C23 C 0.1471(11) 0.0726(4) -0.4081(10) 0.066(3) Uani 1 d . . . H23 H 0.0703 0.0613 -0.4700 0.080 Uiso 1 calc R . . C24 C 0.1904(11) 0.1121(4) -0.4284(10) 0.065(3) Uani 1 d . . . H24 H 0.1428 0.1279 -0.5032 0.079 Uiso 1 calc R . . C25 C 0.3050(10) 0.1275(3) -0.3361(9) 0.055(2) Uani 1 d . . . H25 H 0.3326 0.1543 -0.3505 0.067 Uiso 1 calc R . . O1 O 0.4177(10) 0.2441(3) 0.3159(9) 0.096(3) Uani 1 d . . . O2 O 0.8589(9) 0.2018(3) 0.4921(9) 0.092(3) Uani 1 d . . . O3 O 0.5500(11) 0.1243(2) 0.4407(8) 0.090(3) Uani 1 d . . . O4 O 0.9141(8) 0.0769(2) 0.2817(8) 0.081(2) Uani 1 d . . . O5 O 1.0170(8) 0.2033(3) 0.1851(10) 0.089(3) Uani 1 d . . . O6 O 0.9838(10) 0.1172(3) -0.1756(11) 0.119(4) Uani 1 d . . . O7 O 0.5598(10) 0.2081(2) -0.3754(7) 0.081(2) Uani 1 d . . . O8 O 0.6711(8) 0.2705(2) 0.0238(8) 0.0677(19) Uani 1 d . . . O9 O 0.2258(8) 0.2027(2) -0.0625(9) 0.079(2) Uani 1 d . . . O10 O 0.2044(7) 0.1117(2) 0.1169(9) 0.081(2) Uani 1 d . . . O11 O 0.5580(8) 0.0287(2) 0.2327(9) 0.079(2) Uani 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 Ir1 0.04191(19) 0.03956(18) 0.03239(17) -0.00284(13) 0.00783(13) 0.00104(13) Ru1 0.0413(4) 0.0355(3) 0.0320(3) 0.0055(3) 0.0082(3) 0.0087(3) Ru2 0.0312(3) 0.0335(3) 0.0300(3) 0.0027(2) 0.0018(2) 0.0032(2) Ru3 0.0309(3) 0.0402(3) 0.0385(4) -0.0017(3) 0.0063(3) 0.0043(3) C1 0.067(6) 0.066(6) 0.041(5) -0.002(4) 0.007(5) 0.010(5) C2 0.060(6) 0.054(6) 0.068(7) -0.010(5) 0.011(5) -0.008(5) C3 0.063(6) 0.050(5) 0.032(5) 0.004(4) 0.008(4) -0.009(4) C4 0.043(5) 0.044(5) 0.062(6) -0.005(4) -0.008(4) 0.007(4) C5 0.051(6) 0.054(5) 0.065(6) -0.002(5) 0.019(5) -0.006(5) C6 0.045(5) 0.084(7) 0.070(7) -0.014(6) 0.016(5) 0.005(5) C7 0.071(6) 0.043(5) 0.038(5) 0.007(4) 0.012(4) 0.002(4) C8 0.047(5) 0.054(6) 0.048(5) 0.002(4) 0.015(4) 0.006(4) C9 0.050(5) 0.054(5) 0.046(5) 0.008(4) 0.001(4) 0.017(4) C10 0.036(5) 0.046(5) 0.056(6) 0.003(4) 0.006(4) 0.002(4) C11 0.040(5) 0.045(5) 0.056(6) 0.008(4) 0.007(4) 0.007(4) C12 0.038(4) 0.047(5) 0.032(4) 0.002(3) 0.007(3) 0.010(3) C13 0.039(4) 0.038(4) 0.032(4) 0.006(3) 0.005(3) 0.008(3) C14 0.040(4) 0.047(5) 0.037(4) -0.004(4) 0.003(4) 0.012(4) C15 0.053(5) 0.041(4) 0.046(5) -0.007(4) -0.003(4) 0.014(4) C16 0.053(6) 0.042(5) 0.078(7) -0.001(5) 0.004(5) 0.008(4) C17 0.077(7) 0.055(6) 0.077(8) -0.013(5) 0.016(6) 0.026(5) C18 0.089(8) 0.085(8) 0.047(6) -0.016(5) 0.019(6) 0.016(6) C19 0.069(6) 0.064(6) 0.043(5) -0.002(4) 0.020(5) 0.026(5) C20 0.041(4) 0.051(5) 0.028(4) -0.002(3) 0.003(3) 0.010(4) C21 0.049(5) 0.055(5) 0.054(6) -0.011(4) -0.017(4) 0.016(4) C22 0.063(6) 0.054(5) 0.059(6) -0.014(5) -0.008(5) -0.002(5) C23 0.058(6) 0.098(8) 0.038(5) -0.022(5) -0.013(5) 0.017(6) C24 0.059(6) 0.087(8) 0.043(6) 0.008(5) -0.015(5) 0.016(6) C25 0.057(6) 0.070(6) 0.036(5) 0.011(4) -0.007(4) 0.013(5) O1 0.104(7) 0.114(7) 0.077(6) -0.009(5) 0.030(5) 0.053(6) O2 0.077(5) 0.120(7) 0.072(6) -0.024(5) -0.018(5) -0.025(5) O3 0.154(8) 0.079(5) 0.040(4) 0.004(4) 0.020(5) -0.034(5) O4 0.078(5) 0.074(5) 0.079(5) 0.019(4) -0.032(4) 0.010(4) O5 0.065(5) 0.090(6) 0.118(7) -0.034(5) 0.029(5) -0.034(4) O6 0.081(6) 0.180(10) 0.110(8) -0.054(7) 0.059(6) -0.007(6) O7 0.124(7) 0.080(5) 0.042(4) 0.013(4) 0.024(4) -0.003(5) O8 0.082(5) 0.045(4) 0.076(5) -0.001(3) 0.015(4) -0.005(4) O9 0.050(4) 0.078(5) 0.110(7) 0.010(4) 0.015(4) 0.022(4) O10 0.032(4) 0.091(6) 0.117(7) 0.012(5) 0.004(4) 0.008(4) O11 0.081(5) 0.052(4) 0.102(6) 0.031(4) 0.009(4) 0.010(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 C1 1.870(10) . ? Ir1 C2 1.879(11) . ? Ir1 C3 2.070(8) . ? Ir1 Ru2 2.6985(7) . ? Ir1 Ru1 2.7736(8) . ? Ir1 Ru3 2.8092(7) . ? Ru1 C9 1.893(9) . ? Ru1 C7 1.916(9) . ? Ru1 C8 1.965(10) . ? Ru1 C13 2.134(8) . ? Ru1 Ru2 2.8476(9) . ? Ru1 Ru3 2.8513(9) . ? Ru1 H1RU 1.51(8) . ? Ru2 C10 1.880(8) . ? Ru2 C11 1.887(9) . ? Ru2 C3 2.042(9) . ? Ru2 C12 2.170(8) . ? Ru2 C13 2.208(7) . ? Ru2 Ru3 2.7654(9) . ? Ru3 C4 1.892(9) . ? Ru3 C6 1.930(10) . ? Ru3 C5 1.942(10) . ? Ru3 C12 2.191(8) . ? Ru3 H1RU 1.91(8) . ? C1 O1 1.141(11) . ? C2 O2 1.123(12) . ? C3 O3 1.150(10) . ? C4 O4 1.146(11) . ? C5 O5 1.135(11) . ? C6 O6 1.130(12) . ? C7 O7 1.130(10) . ? C8 O8 1.144(10) . ? C9 O9 1.141(10) . ? C10 O10 1.130(10) . ? C11 O11 1.135(10) . ? C12 C13 1.399(10) . ? C12 C14 1.495(11) . ? C13 C20 1.481(11) . ? C14 C15 1.389(11) . ? C14 C19 1.389(11) . ? C15 C16 1.381(12) . ? C15 H15 0.9300 . ? C16 C17 1.362(14) . ? C16 H16 0.9300 . ? C17 C18 1.388(14) . ? C17 H17 0.9300 . ? C18 C19 1.375(13) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C25 1.373(11) . ? C20 C21 1.401(12) . ? C21 C22 1.370(12) . ? C21 H21 0.9300 . ? C22 C23 1.374(13) . ? C22 H22 0.9300 . ? C23 C24 1.376(15) . ? C23 H23 0.9300 . ? C24 C25 1.369(13) . ? C24 H24 0.9300 . ? C25 H25 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 C1 Ir1 C2 94.3(4) . . ? C1 Ir1 C3 98.7(4) . . ? C2 Ir1 C3 95.0(4) . . ? C1 Ir1 Ru2 116.0(3) . . ? C2 Ir1 Ru2 133.6(3) . . ? C3 Ir1 Ru2 48.5(2) . . ? C1 Ir1 Ru1 97.5(3) . . ? C2 Ir1 Ru1 150.7(3) . . ? C3 Ir1 Ru1 109.5(2) . . ? Ru2 Ir1 Ru1 62.70(2) . . ? C1 Ir1 Ru3 158.5(3) . . ? C2 Ir1 Ru3 102.6(3) . . ? C3 Ir1 Ru3 93.0(3) . . ? Ru2 Ir1 Ru3 60.24(2) . . ? Ru1 Ir1 Ru3 61.42(2) . . ? C9 Ru1 C7 96.8(4) . . ? C9 Ru1 C8 98.8(4) . . ? C7 Ru1 C8 91.2(4) . . ? C9 Ru1 C13 92.9(4) . . ? C7 Ru1 C13 89.6(3) . . ? C8 Ru1 C13 168.1(3) . . ? C9 Ru1 Ir1 99.4(3) . . ? C7 Ru1 Ir1 156.6(3) . . ? C8 Ru1 Ir1 69.7(3) . . ? C13 Ru1 Ir1 106.3(2) . . ? C9 Ru1 Ru2 90.4(3) . . ? C7 Ru1 Ru2 139.5(3) . . ? C8 Ru1 Ru2 127.1(3) . . ? C13 Ru1 Ru2 50.1(2) . . ? Ir1 Ru1 Ru2 57.361(19) . . ? C9 Ru1 Ru3 147.8(3) . . ? C7 Ru1 Ru3 111.2(3) . . ? C8 Ru1 Ru3 96.3(3) . . ? C13 Ru1 Ru3 72.4(2) . . ? Ir1 Ru1 Ru3 59.91(2) . . ? Ru2 Ru1 Ru3 58.06(2) . . ? C9 Ru1 H1RU 173(3) . . ? C7 Ru1 H1RU 76(3) . . ? C8 Ru1 H1RU 82(3) . . ? C13 Ru1 H1RU 87(3) . . ? Ir1 Ru1 H1RU 87(3) . . ? Ru2 Ru1 H1RU 95(3) . . ? Ru3 Ru1 H1RU 38(3) . . ? C10 Ru2 C11 90.2(4) . . ? C10 Ru2 C3 90.5(4) . . ? C11 Ru2 C3 86.4(4) . . ? C10 Ru2 C12 125.5(4) . . ? C11 Ru2 C12 93.5(3) . . ? C3 Ru2 C12 144.1(3) . . ? C10 Ru2 C13 94.9(3) . . ? C11 Ru2 C13 117.3(3) . . ? C3 Ru2 C13 155.6(3) . . ? C12 Ru2 C13 37.3(3) . . ? C10 Ru2 Ir1 110.0(3) . . ? C11 Ru2 Ir1 129.6(3) . . ? C3 Ru2 Ir1 49.4(2) . . ? C12 Ru2 Ir1 108.7(2) . . ? C13 Ru2 Ir1 106.6(2) . . ? C10 Ru2 Ru3 161.4(3) . . ? C11 Ru2 Ru3 107.9(3) . . ? C3 Ru2 Ru3 94.9(3) . . ? C12 Ru2 Ru3 51.0(2) . . ? C13 Ru2 Ru3 73.2(2) . . ? Ir1 Ru2 Ru3 61.86(2) . . ? C10 Ru2 Ru1 100.3(3) . . ? C11 Ru2 Ru1 162.1(3) . . ? C3 Ru2 Ru1 107.7(2) . . ? C12 Ru2 Ru1 68.7(2) . . ? C13 Ru2 Ru1 47.9(2) . . ? Ir1 Ru2 Ru1 59.94(2) . . ? Ru3 Ru2 Ru1 61.04(2) . . ? C4 Ru3 C6 97.1(4) . . ? C4 Ru3 C5 91.9(4) . . ? C6 Ru3 C5 93.6(4) . . ? C4 Ru3 C12 98.2(3) . . ? C6 Ru3 C12 83.9(4) . . ? C5 Ru3 C12 169.8(4) . . ? C4 Ru3 Ru2 85.1(3) . . ? C6 Ru3 Ru2 133.7(3) . . ? C5 Ru3 Ru2 132.7(3) . . ? C12 Ru3 Ru2 50.3(2) . . ? C4 Ru3 Ir1 96.4(3) . . ? C6 Ru3 Ir1 163.0(3) . . ? C5 Ru3 Ir1 75.7(3) . . ? C12 Ru3 Ir1 104.4(2) . . ? Ru2 Ru3 Ir1 57.90(2) . . ? C4 Ru3 Ru1 144.7(3) . . ? C6 Ru3 Ru1 112.9(3) . . ? C5 Ru3 Ru1 103.9(3) . . ? C12 Ru3 Ru1 68.4(2) . . ? Ru2 Ru3 Ru1 60.90(2) . . ? Ir1 Ru3 Ru1 58.67(2) . . ? C4 Ru3 H1RU 174(2) . . ? C6 Ru3 H1RU 88(2) . . ? C5 Ru3 H1RU 91(2) . . ? C12 Ru3 H1RU 79(2) . . ? Ru2 Ru3 H1RU 89(2) . . ? Ir1 Ru3 H1RU 79(2) . . ? Ru1 Ru3 H1RU 29(2) . . ? O1 C1 Ir1 178.5(10) . . ? O2 C2 Ir1 177.4(10) . . ? O3 C3 Ru2 147.0(8) . . ? O3 C3 Ir1 130.9(7) . . ? Ru2 C3 Ir1 82.0(3) . . ? O4 C4 Ru3 178.9(8) . . ? O5 C5 Ru3 174.5(9) . . ? O6 C6 Ru3 176.9(11) . . ? O7 C7 Ru1 176.6(9) . . ? O8 C8 Ru1 172.0(8) . . ? O9 C9 Ru1 178.6(9) . . ? O10 C10 Ru2 179.3(7) . . ? O11 C11 Ru2 176.2(9) . . ? C13 C12 C14 125.8(7) . . ? C13 C12 Ru2 72.8(4) . . ? C14 C12 Ru2 132.8(6) . . ? C13 C12 Ru3 111.4(6) . . ? C14 C12 Ru3 119.5(5) . . ? Ru2 C12 Ru3 78.7(3) . . ? C12 C13 C20 124.6(7) . . ? C12 C13 Ru1 107.7(6) . . ? C20 C13 Ru1 127.0(5) . . ? C12 C13 Ru2 69.9(4) . . ? C20 C13 Ru2 121.4(5) . . ? Ru1 C13 Ru2 82.0(3) . . ? C15 C14 C19 117.2(8) . . ? C15 C14 C12 123.5(7) . . ? C19 C14 C12 118.9(7) . . ? C16 C15 C14 121.6(9) . . ? C16 C15 H15 119.2 . . ? C14 C15 H15 119.2 . . ? C17 C16 C15 119.9(9) . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C18 120.1(9) . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C19 C18 C17 119.6(10) . . ? C19 C18 H18 120.2 . . ? C17 C18 H18 120.2 . . ? C18 C19 C14 121.6(9) . . ? C18 C19 H19 119.2 . . ? C14 C19 H19 119.2 . . ? C25 C20 C21 114.8(8) . . ? C25 C20 C13 124.7(8) . . ? C21 C20 C13 120.5(7) . . ? C22 C21 C20 122.3(9) . . ? C22 C21 H21 118.9 . . ? C20 C21 H21 118.9 . . ? C21 C22 C23 120.1(10) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C22 C23 C24 119.6(9) . . ? C22 C23 H23 120.2 . . ? C24 C23 H23 120.2 . . ? C25 C24 C23 118.6(9) . . ? C25 C24 H24 120.7 . . ? C23 C24 H24 120.7 . . ? C24 C25 C20 124.6(10) . . ? C24 C25 H25 117.7 . . ? C20 C25 H25 117.7 . . ? 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 Ir1 Ru1 C9 -31.0(4) . . . . ? C2 Ir1 Ru1 C9 -143.9(7) . . . . ? C3 Ir1 Ru1 C9 71.1(4) . . . . ? Ru2 Ir1 Ru1 C9 84.4(3) . . . . ? Ru3 Ir1 Ru1 C9 153.6(3) . . . . ? C1 Ir1 Ru1 C7 102.2(7) . . . . ? C2 Ir1 Ru1 C7 -10.7(9) . . . . ? C3 Ir1 Ru1 C7 -155.8(7) . . . . ? Ru2 Ir1 Ru1 C7 -142.4(7) . . . . ? Ru3 Ir1 Ru1 C7 -73.2(7) . . . . ? C1 Ir1 Ru1 C8 65.0(4) . . . . ? C2 Ir1 Ru1 C8 -47.9(7) . . . . ? C3 Ir1 Ru1 C8 167.0(4) . . . . ? Ru2 Ir1 Ru1 C8 -179.6(3) . . . . ? Ru3 Ir1 Ru1 C8 -110.4(3) . . . . ? C1 Ir1 Ru1 C13 -126.9(4) . . . . ? C2 Ir1 Ru1 C13 120.2(7) . . . . ? C3 Ir1 Ru1 C13 -24.8(4) . . . . ? Ru2 Ir1 Ru1 C13 -11.5(2) . . . . ? Ru3 Ir1 Ru1 C13 57.7(2) . . . . ? C1 Ir1 Ru1 Ru2 -115.4(3) . . . . ? C2 Ir1 Ru1 Ru2 131.7(6) . . . . ? C3 Ir1 Ru1 Ru2 -13.3(3) . . . . ? Ru3 Ir1 Ru1 Ru2 69.21(2) . . . . ? C1 Ir1 Ru1 Ru3 175.4(3) . . . . ? C2 Ir1 Ru1 Ru3 62.5(6) . . . . ? C3 Ir1 Ru1 Ru3 -82.5(3) . . . . ? Ru2 Ir1 Ru1 Ru3 -69.21(2) . . . . ? C1 Ir1 Ru2 C10 -5.6(4) . . . . ? C2 Ir1 Ru2 C10 119.7(5) . . . . ? C3 Ir1 Ru2 C10 72.6(5) . . . . ? Ru1 Ir1 Ru2 C10 -90.6(3) . . . . ? Ru3 Ir1 Ru2 C10 -161.6(3) . . . . ? C1 Ir1 Ru2 C11 -113.4(5) . . . . ? C2 Ir1 Ru2 C11 11.9(5) . . . . ? C3 Ir1 Ru2 C11 -35.3(5) . . . . ? Ru1 Ir1 Ru2 C11 161.6(3) . . . . ? Ru3 Ir1 Ru2 C11 90.5(3) . . . . ? C1 Ir1 Ru2 C3 -78.1(5) . . . . ? C2 Ir1 Ru2 C3 47.2(6) . . . . ? Ru1 Ir1 Ru2 C3 -163.1(4) . . . . ? Ru3 Ir1 Ru2 C3 125.8(4) . . . . ? C1 Ir1 Ru2 C12 135.2(4) . . . . ? C2 Ir1 Ru2 C12 -99.5(5) . . . . ? C3 Ir1 Ru2 C12 -146.6(4) . . . . ? Ru1 Ir1 Ru2 C12 50.2(2) . . . . ? Ru3 Ir1 Ru2 C12 -20.8(2) . . . . ? C1 Ir1 Ru2 C13 96.1(4) . . . . ? C2 Ir1 Ru2 C13 -138.6(5) . . . . ? C3 Ir1 Ru2 C13 174.2(4) . . . . ? Ru1 Ir1 Ru2 C13 11.1(2) . . . . ? Ru3 Ir1 Ru2 C13 -59.9(2) . . . . ? C1 Ir1 Ru2 Ru3 156.0(3) . . . . ? C2 Ir1 Ru2 Ru3 -78.7(4) . . . . ? C3 Ir1 Ru2 Ru3 -125.8(4) . . . . ? Ru1 Ir1 Ru2 Ru3 71.03(2) . . . . ? C1 Ir1 Ru2 Ru1 85.0(3) . . . . ? C2 Ir1 Ru2 Ru1 -149.7(4) . . . . ? C3 Ir1 Ru2 Ru1 163.1(4) . . . . ? Ru3 Ir1 Ru2 Ru1 -71.03(2) . . . . ? C9 Ru1 Ru2 C10 6.3(4) . . . . ? C7 Ru1 Ru2 C10 -94.7(5) . . . . ? C8 Ru1 Ru2 C10 107.7(4) . . . . ? C13 Ru1 Ru2 C10 -87.2(4) . . . . ? Ir1 Ru1 Ru2 C10 107.2(3) . . . . ? Ru3 Ru1 Ru2 C10 179.6(3) . . . . ? C9 Ru1 Ru2 C11 131.6(9) . . . . ? C7 Ru1 Ru2 C11 30.7(10) . . . . ? C8 Ru1 Ru2 C11 -127.0(9) . . . . ? C13 Ru1 Ru2 C11 38.2(9) . . . . ? Ir1 Ru1 Ru2 C11 -127.4(9) . . . . ? Ru3 Ru1 Ru2 C11 -55.0(9) . . . . ? C9 Ru1 Ru2 C3 -87.5(4) . . . . ? C7 Ru1 Ru2 C3 171.5(5) . . . . ? C8 Ru1 Ru2 C3 13.8(4) . . . . ? C13 Ru1 Ru2 C3 179.0(4) . . . . ? Ir1 Ru1 Ru2 C3 13.4(3) . . . . ? Ru3 Ru1 Ru2 C3 85.8(3) . . . . ? C9 Ru1 Ru2 C12 130.5(4) . . . . ? C7 Ru1 Ru2 C12 29.5(5) . . . . ? C8 Ru1 Ru2 C12 -128.2(4) . . . . ? C13 Ru1 Ru2 C12 37.0(3) . . . . ? Ir1 Ru1 Ru2 C12 -128.6(2) . . . . ? Ru3 Ru1 Ru2 C12 -56.2(2) . . . . ? C9 Ru1 Ru2 C13 93.5(4) . . . . ? C7 Ru1 Ru2 C13 -7.5(5) . . . . ? C8 Ru1 Ru2 C13 -165.1(4) . . . . ? Ir1 Ru1 Ru2 C13 -165.6(3) . . . . ? Ru3 Ru1 Ru2 C13 -93.2(3) . . . . ? C9 Ru1 Ru2 Ir1 -100.9(3) . . . . ? C7 Ru1 Ru2 Ir1 158.1(5) . . . . ? C8 Ru1 Ru2 Ir1 0.4(3) . . . . ? C13 Ru1 Ru2 Ir1 165.6(3) . . . . ? Ru3 Ru1 Ru2 Ir1 72.40(2) . . . . ? C9 Ru1 Ru2 Ru3 -173.3(3) . . . . ? C7 Ru1 Ru2 Ru3 85.7(5) . . . . ? C8 Ru1 Ru2 Ru3 -72.0(3) . . . . ? C13 Ru1 Ru2 Ru3 93.2(3) . . . . ? Ir1 Ru1 Ru2 Ru3 -72.40(2) . . . . ? C10 Ru2 Ru3 C4 168.8(9) . . . . ? C11 Ru2 Ru3 C4 -25.3(4) . . . . ? C3 Ru2 Ru3 C4 62.5(4) . . . . ? C12 Ru2 Ru3 C4 -104.9(4) . . . . ? C13 Ru2 Ru3 C4 -139.3(3) . . . . ? Ir1 Ru2 Ru3 C4 100.7(3) . . . . ? Ru1 Ru2 Ru3 C4 170.0(3) . . . . ? C10 Ru2 Ru3 C6 -96.1(10) . . . . ? C11 Ru2 Ru3 C6 69.8(6) . . . . ? C3 Ru2 Ru3 C6 157.7(5) . . . . ? C12 Ru2 Ru3 C6 -9.8(5) . . . . ? C13 Ru2 Ru3 C6 -44.2(5) . . . . ? Ir1 Ru2 Ru3 C6 -164.2(5) . . . . ? Ru1 Ru2 Ru3 C6 -94.8(5) . . . . ? C10 Ru2 Ru3 C5 80.7(9) . . . . ? C11 Ru2 Ru3 C5 -113.4(5) . . . . ? C3 Ru2 Ru3 C5 -25.6(5) . . . . ? C12 Ru2 Ru3 C5 167.0(5) . . . . ? C13 Ru2 Ru3 C5 132.6(5) . . . . ? Ir1 Ru2 Ru3 C5 12.6(4) . . . . ? Ru1 Ru2 Ru3 C5 81.9(4) . . . . ? C10 Ru2 Ru3 C12 -86.3(9) . . . . ? C11 Ru2 Ru3 C12 79.6(4) . . . . ? C3 Ru2 Ru3 C12 167.5(4) . . . . ? C13 Ru2 Ru3 C12 -34.4(3) . . . . ? Ir1 Ru2 Ru3 C12 -154.4(3) . . . . ? Ru1 Ru2 Ru3 C12 -85.0(3) . . . . ? C10 Ru2 Ru3 Ir1 68.1(9) . . . . ? C11 Ru2 Ru3 Ir1 -126.0(3) . . . . ? C3 Ru2 Ru3 Ir1 -38.2(3) . . . . ? C12 Ru2 Ru3 Ir1 154.4(3) . . . . ? C13 Ru2 Ru3 Ir1 120.0(2) . . . . ? Ru1 Ru2 Ru3 Ir1 69.31(2) . . . . ? C10 Ru2 Ru3 Ru1 -1.2(9) . . . . ? C11 Ru2 Ru3 Ru1 164.7(3) . . . . ? C3 Ru2 Ru3 Ru1 -107.5(3) . . . . ? C12 Ru2 Ru3 Ru1 85.0(3) . . . . ? C13 Ru2 Ru3 Ru1 50.7(2) . . . . ? Ir1 Ru2 Ru3 Ru1 -69.31(2) . . . . ? C1 Ir1 Ru3 C4 -165.8(9) . . . . ? C2 Ir1 Ru3 C4 53.2(4) . . . . ? C3 Ir1 Ru3 C4 -42.6(4) . . . . ? Ru2 Ir1 Ru3 C4 -80.1(3) . . . . ? Ru1 Ir1 Ru3 C4 -153.2(3) . . . . ? C1 Ir1 Ru3 C6 51.9(14) . . . . ? C2 Ir1 Ru3 C6 -89.1(11) . . . . ? C3 Ir1 Ru3 C6 175.0(11) . . . . ? Ru2 Ir1 Ru3 C6 137.6(11) . . . . ? Ru1 Ir1 Ru3 C6 64.4(11) . . . . ? C1 Ir1 Ru3 C5 103.9(9) . . . . ? C2 Ir1 Ru3 C5 -37.1(4) . . . . ? C3 Ir1 Ru3 C5 -133.0(4) . . . . ? Ru2 Ir1 Ru3 C5 -170.4(3) . . . . ? Ru1 Ir1 Ru3 C5 116.4(3) . . . . ? C1 Ir1 Ru3 C12 -65.5(9) . . . . ? C2 Ir1 Ru3 C12 153.4(4) . . . . ? C3 Ir1 Ru3 C12 57.6(3) . . . . ? Ru2 Ir1 Ru3 C12 20.1(2) . . . . ? Ru1 Ir1 Ru3 C12 -53.0(2) . . . . ? C1 Ir1 Ru3 Ru2 -85.7(9) . . . . ? C2 Ir1 Ru3 Ru2 133.3(3) . . . . ? C3 Ir1 Ru3 Ru2 37.5(2) . . . . ? Ru1 Ir1 Ru3 Ru2 -73.13(2) . . . . ? C1 Ir1 Ru3 Ru1 -12.5(9) . . . . ? C2 Ir1 Ru3 Ru1 -153.6(3) . . . . ? C3 Ir1 Ru3 Ru1 110.6(2) . . . . ? Ru2 Ir1 Ru3 Ru1 73.13(2) . . . . ? C9 Ru1 Ru3 C4 -4.7(7) . . . . ? C7 Ru1 Ru3 C4 -153.3(5) . . . . ? C8 Ru1 Ru3 C4 112.9(5) . . . . ? C13 Ru1 Ru3 C4 -70.9(5) . . . . ? Ir1 Ru1 Ru3 C4 50.7(5) . . . . ? Ru2 Ru1 Ru3 C4 -17.3(5) . . . . ? C9 Ru1 Ru3 C6 141.2(6) . . . . ? C7 Ru1 Ru3 C6 -7.4(5) . . . . ? C8 Ru1 Ru3 C6 -101.2(4) . . . . ? C13 Ru1 Ru3 C6 75.0(4) . . . . ? Ir1 Ru1 Ru3 C6 -163.4(4) . . . . ? Ru2 Ru1 Ru3 C6 128.6(4) . . . . ? C9 Ru1 Ru3 C5 -118.8(6) . . . . ? C7 Ru1 Ru3 C5 92.6(4) . . . . ? C8 Ru1 Ru3 C5 -1.1(4) . . . . ? C13 Ru1 Ru3 C5 175.0(4) . . . . ? Ir1 Ru1 Ru3 C5 -63.3(3) . . . . ? Ru2 Ru1 Ru3 C5 -131.4(3) . . . . ? C9 Ru1 Ru3 C12 68.2(6) . . . . ? C7 Ru1 Ru3 C12 -80.4(4) . . . . ? C8 Ru1 Ru3 C12 -174.2(3) . . . . ? C13 Ru1 Ru3 C12 2.0(3) . . . . ? Ir1 Ru1 Ru3 C12 123.6(2) . . . . ? Ru2 Ru1 Ru3 C12 55.6(2) . . . . ? C9 Ru1 Ru3 Ru2 12.6(5) . . . . ? C7 Ru1 Ru3 Ru2 -136.0(3) . . . . ? C8 Ru1 Ru3 Ru2 130.3(3) . . . . ? C13 Ru1 Ru3 Ru2 -53.5(2) . . . . ? Ir1 Ru1 Ru3 Ru2 68.08(2) . . . . ? C9 Ru1 Ru3 Ir1 -55.5(5) . . . . ? C7 Ru1 Ru3 Ir1 155.9(3) . . . . ? C8 Ru1 Ru3 Ir1 62.2(3) . . . . ? C13 Ru1 Ru3 Ir1 -121.6(2) . . . . ? Ru2 Ru1 Ru3 Ir1 -68.08(2) . . . . ? C2 Ir1 C1 O1 -129(34) . . . . ? C3 Ir1 C1 O1 -33(35) . . . . ? Ru2 Ir1 C1 O1 15(35) . . . . ? Ru1 Ir1 C1 O1 78(34) . . . . ? Ru3 Ir1 C1 O1 89(34) . . . . ? C1 Ir1 C2 O2 104(21) . . . . ? C3 Ir1 C2 O2 5(21) . . . . ? Ru2 Ir1 C2 O2 -29(21) . . . . ? Ru1 Ir1 C2 O2 -142(21) . . . . ? Ru3 Ir1 C2 O2 -89(21) . . . . ? C10 Ru2 C3 O3 63.1(16) . . . . ? C11 Ru2 C3 O3 -27.1(16) . . . . ? C12 Ru2 C3 O3 -118.0(15) . . . . ? C13 Ru2 C3 O3 166.0(13) . . . . ? Ir1 Ru2 C3 O3 179.4(18) . . . . ? Ru3 Ru2 C3 O3 -134.8(16) . . . . ? Ru1 Ru2 C3 O3 164.1(16) . . . . ? C10 Ru2 C3 Ir1 -116.3(3) . . . . ? C11 Ru2 C3 Ir1 153.5(3) . . . . ? C12 Ru2 C3 Ir1 62.6(6) . . . . ? C13 Ru2 C3 Ir1 -13.4(9) . . . . ? Ru3 Ru2 C3 Ir1 45.9(2) . . . . ? Ru1 Ru2 C3 Ir1 -15.3(3) . . . . ? C1 Ir1 C3 O3 -62.4(12) . . . . ? C2 Ir1 C3 O3 32.7(12) . . . . ? Ru2 Ir1 C3 O3 -179.6(13) . . . . ? Ru1 Ir1 C3 O3 -163.7(10) . . . . ? Ru3 Ir1 C3 O3 135.6(11) . . . . ? C1 Ir1 C3 Ru2 117.1(4) . . . . ? C2 Ir1 C3 Ru2 -147.8(4) . . . . ? Ru1 Ir1 C3 Ru2 15.9(3) . . . . ? Ru3 Ir1 C3 Ru2 -44.8(2) . . . . ? C6 Ru3 C4 O4 131(48) . . . . ? C5 Ru3 C4 O4 37(48) . . . . ? C12 Ru3 C4 O4 -145(48) . . . . ? Ru2 Ru3 C4 O4 -96(48) . . . . ? Ir1 Ru3 C4 O4 -39(48) . . . . ? Ru1 Ru3 C4 O4 -81(48) . . . . ? C4 Ru3 C5 O5 84(10) . . . . ? C6 Ru3 C5 O5 -14(10) . . . . ? C12 Ru3 C5 O5 -89(10) . . . . ? Ru2 Ru3 C5 O5 169(10) . . . . ? Ir1 Ru3 C5 O5 180(100) . . . . ? Ru1 Ru3 C5 O5 -128(10) . . . . ? C4 Ru3 C6 O6 -147(19) . . . . ? C5 Ru3 C6 O6 -54(19) . . . . ? C12 Ru3 C6 O6 116(19) . . . . ? Ru2 Ru3 C6 O6 123(19) . . . . ? Ir1 Ru3 C6 O6 -4(20) . . . . ? Ru1 Ru3 C6 O6 52(19) . . . . ? C9 Ru1 C7 O7 142(15) . . . . ? C8 Ru1 C7 O7 43(15) . . . . ? C13 Ru1 C7 O7 -125(15) . . . . ? Ir1 Ru1 C7 O7 9(15) . . . . ? Ru2 Ru1 C7 O7 -119(14) . . . . ? Ru3 Ru1 C7 O7 -54(15) . . . . ? C9 Ru1 C8 O8 -111(6) . . . . ? C7 Ru1 C8 O8 -14(6) . . . . ? C13 Ru1 C8 O8 80(6) . . . . ? Ir1 Ru1 C8 O8 152(6) . . . . ? Ru2 Ru1 C8 O8 152(6) . . . . ? Ru3 Ru1 C8 O8 97(6) . . . . ? C7 Ru1 C9 O9 -88(36) . . . . ? C8 Ru1 C9 O9 4(36) . . . . ? C13 Ru1 C9 O9 -178(100) . . . . ? Ir1 Ru1 C9 O9 75(36) . . . . ? Ru2 Ru1 C9 O9 132(36) . . . . ? Ru3 Ru1 C9 O9 121(35) . . . . ? C11 Ru2 C10 O10 133(89) . . . . ? C3 Ru2 C10 O10 47(89) . . . . ? C12 Ru2 C10 O10 -132(100) . . . . ? C13 Ru2 C10 O10 -109(89) . . . . ? Ir1 Ru2 C10 O10 0(89) . . . . ? Ru3 Ru2 C10 O10 -60(89) . . . . ? Ru1 Ru2 C10 O10 -61(89) . . . . ? C10 Ru2 C11 O11 -102(12) . . . . ? C3 Ru2 C11 O11 -12(12) . . . . ? C12 Ru2 C11 O11 132(12) . . . . ? C13 Ru2 C11 O11 162(12) . . . . ? Ir1 Ru2 C11 O11 14(12) . . . . ? Ru3 Ru2 C11 O11 82(12) . . . . ? Ru1 Ru2 C11 O11 131(12) . . . . ? C10 Ru2 C12 C13 40.1(6) . . . . ? C11 Ru2 C12 C13 132.9(5) . . . . ? C3 Ru2 C12 C13 -138.5(6) . . . . ? Ir1 Ru2 C12 C13 -93.1(4) . . . . ? Ru3 Ru2 C12 C13 -116.8(5) . . . . ? Ru1 Ru2 C12 C13 -47.5(4) . . . . ? C10 Ru2 C12 C14 -83.1(8) . . . . ? C11 Ru2 C12 C14 9.6(8) . . . . ? C3 Ru2 C12 C14 98.3(9) . . . . ? C13 Ru2 C12 C14 -123.2(10) . . . . ? Ir1 Ru2 C12 C14 143.7(7) . . . . ? Ru3 Ru2 C12 C14 119.9(8) . . . . ? Ru1 Ru2 C12 C14 -170.7(8) . . . . ? C10 Ru2 C12 Ru3 157.0(3) . . . . ? C11 Ru2 C12 Ru3 -110.3(3) . . . . ? C3 Ru2 C12 Ru3 -21.6(6) . . . . ? C13 Ru2 C12 Ru3 116.8(5) . . . . ? Ir1 Ru2 C12 Ru3 23.8(2) . . . . ? Ru1 Ru2 C12 Ru3 69.34(16) . . . . ? C4 Ru3 C12 C13 142.9(6) . . . . ? C6 Ru3 C12 C13 -120.8(6) . . . . ? C5 Ru3 C12 C13 -45(2) . . . . ? Ru2 Ru3 C12 C13 66.3(5) . . . . ? Ir1 Ru3 C12 C13 44.1(6) . . . . ? Ru1 Ru3 C12 C13 -3.2(5) . . . . ? C4 Ru3 C12 C14 -56.5(7) . . . . ? C6 Ru3 C12 C14 39.8(7) . . . . ? C5 Ru3 C12 C14 115.8(19) . . . . ? Ru2 Ru3 C12 C14 -133.1(7) . . . . ? Ir1 Ru3 C12 C14 -155.3(5) . . . . ? Ru1 Ru3 C12 C14 157.5(6) . . . . ? C4 Ru3 C12 Ru2 76.6(3) . . . . ? C6 Ru3 C12 Ru2 172.9(4) . . . . ? C5 Ru3 C12 Ru2 -111.1(19) . . . . ? Ir1 Ru3 C12 Ru2 -22.2(2) . . . . ? Ru1 Ru3 C12 Ru2 -69.47(15) . . . . ? C14 C12 C13 C20 15.9(13) . . . . ? Ru2 C12 C13 C20 -114.9(7) . . . . ? Ru3 C12 C13 C20 175.1(6) . . . . ? C14 C12 C13 Ru1 -155.0(7) . . . . ? Ru2 C12 C13 Ru1 74.2(4) . . . . ? Ru3 C12 C13 Ru1 4.1(6) . . . . ? C14 C12 C13 Ru2 130.8(8) . . . . ? Ru3 C12 C13 Ru2 -70.0(4) . . . . ? C9 Ru1 C13 C12 -153.9(6) . . . . ? C7 Ru1 C13 C12 109.3(6) . . . . ? C8 Ru1 C13 C12 15.5(18) . . . . ? Ir1 Ru1 C13 C12 -53.2(5) . . . . ? Ru2 Ru1 C13 C12 -65.8(5) . . . . ? Ru3 Ru1 C13 C12 -3.1(5) . . . . ? C9 Ru1 C13 C20 35.4(7) . . . . ? C7 Ru1 C13 C20 -61.4(7) . . . . ? C8 Ru1 C13 C20 -155.2(14) . . . . ? Ir1 Ru1 C13 C20 136.1(6) . . . . ? Ru2 Ru1 C13 C20 123.5(7) . . . . ? Ru3 Ru1 C13 C20 -173.8(7) . . . . ? C9 Ru1 C13 Ru2 -88.1(3) . . . . ? C7 Ru1 C13 Ru2 175.2(3) . . . . ? C8 Ru1 C13 Ru2 81.3(16) . . . . ? Ir1 Ru1 C13 Ru2 12.6(2) . . . . ? Ru3 Ru1 C13 Ru2 62.75(15) . . . . ? C10 Ru2 C13 C12 -148.2(5) . . . . ? C11 Ru2 C13 C12 -55.4(6) . . . . ? C3 Ru2 C13 C12 109.9(8) . . . . ? Ir1 Ru2 C13 C12 99.2(4) . . . . ? Ru3 Ru2 C13 C12 46.4(4) . . . . ? Ru1 Ru2 C13 C12 112.2(5) . . . . ? C10 Ru2 C13 C20 -29.2(6) . . . . ? C11 Ru2 C13 C20 63.6(7) . . . . ? C3 Ru2 C13 C20 -131.1(8) . . . . ? C12 Ru2 C13 C20 119.0(8) . . . . ? Ir1 Ru2 C13 C20 -141.7(5) . . . . ? Ru3 Ru2 C13 C20 165.4(6) . . . . ? Ru1 Ru2 C13 C20 -128.7(7) . . . . ? C10 Ru2 C13 Ru1 99.5(3) . . . . ? C11 Ru2 C13 Ru1 -167.7(3) . . . . ? C3 Ru2 C13 Ru1 -2.4(9) . . . . ? C12 Ru2 C13 Ru1 -112.2(5) . . . . ? Ir1 Ru2 C13 Ru1 -13.0(2) . . . . ? Ru3 Ru2 C13 Ru1 -65.84(17) . . . . ? C13 C12 C14 C15 -145.6(9) . . . . ? Ru2 C12 C14 C15 -45.7(12) . . . . ? Ru3 C12 C14 C15 56.8(10) . . . . ? C13 C12 C14 C19 41.7(12) . . . . ? Ru2 C12 C14 C19 141.5(8) . . . . ? Ru3 C12 C14 C19 -115.9(8) . . . . ? C19 C14 C15 C16 -1.0(14) . . . . ? C12 C14 C15 C16 -173.8(8) . . . . ? C14 C15 C16 C17 1.1(15) . . . . ? C15 C16 C17 C18 -0.7(16) . . . . ? C16 C17 C18 C19 0.1(18) . . . . ? C17 C18 C19 C14 0.0(17) . . . . ? C15 C14 C19 C18 0.4(15) . . . . ? C12 C14 C19 C18 173.5(9) . . . . ? C12 C13 C20 C25 -139.8(9) . . . . ? Ru1 C13 C20 C25 29.3(12) . . . . ? Ru2 C13 C20 C25 134.1(8) . . . . ? C12 C13 C20 C21 40.4(12) . . . . ? Ru1 C13 C20 C21 -150.4(7) . . . . ? Ru2 C13 C20 C21 -45.7(10) . . . . ? C25 C20 C21 C22 0.1(13) . . . . ? C13 C20 C21 C22 179.8(9) . . . . ? C20 C21 C22 C23 1.2(15) . . . . ? C21 C22 C23 C24 -1.6(16) . . . . ? C22 C23 C24 C25 0.7(16) . . . . ? C23 C24 C25 C20 0.6(16) . . . . ? C21 C20 C25 C24 -0.9(14) . . . . ? C13 C20 C25 C24 179.3(9) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.49 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.932 _refine_diff_density_min -0.912 _refine_diff_density_rms 0.160 #===END data_compound_3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H7 Ir O11 Ru3' _chemical_formula_weight 858.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ir' 'Ir' -1.4442 7.9887 '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' 'C' 'C' 0.0033 0.0016 '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' 'H' 'H' 0.0000 0.0000 '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 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 14.0189(12) _cell_length_b 9.6264(15) _cell_length_c 15.7007(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.005(5) _cell_angle_gamma 90.00 _cell_volume 2118.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.6 _cell_measurement_theta_max 17.95 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.692 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1576 _exptl_absorpt_coefficient_mu 8.411 _exptl_absorpt_correction_type 'empirical psi scans' _exptl_absorpt_correction_T_min 0.0404 _exptl_absorpt_correction_T_max 0.1376 _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 'STOE-Siemens AED2' _diffrn_measurement_method 2\Q/\W _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% <1 _diffrn_reflns_number 3956 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0290 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 28.79 _reflns_number_total 3956 _reflns_number_gt 3479 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE DIF4' _computing_cell_refinement 'STOE DIF4' _computing_data_reduction 'STOE REDU4' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Zortep (Zsolnai and Pritzkow, 1994)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+11.7959P] 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 0.00372(14) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3956 _refine_ls_number_parameters 276 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0443 _refine_ls_R_factor_gt 0.0359 _refine_ls_wR_factor_ref 0.0876 _refine_ls_wR_factor_gt 0.0824 _refine_ls_goodness_of_fit_ref 1.129 _refine_ls_restrained_S_all 1.129 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.65504(2) 0.27449(4) 0.05708(2) 0.03336(13) Uani 1 d . . . Ru1 Ru 0.69584(4) 0.19775(7) -0.12845(5) 0.03095(18) Uani 1 d . . . H1 H 0.711(4) 0.379(7) -0.141(4) 0.006(15) Uiso 1 d . . . Ru2 Ru 0.81842(4) 0.19358(7) 0.01767(5) 0.03246(18) Uani 1 d . . . Ru3 Ru 0.75878(4) 0.45133(7) -0.04828(5) 0.03266(18) Uani 1 d . . . C1 C 0.8310(5) 0.2032(9) -0.1376(6) 0.036(2) Uani 1 d . . . C2 C 0.8616(5) 0.3243(9) -0.0987(6) 0.038(2) Uani 1 d . . . C3 C 0.8855(6) 0.1048(12) -0.1971(7) 0.057(3) Uani 1 d . . . H3A H 0.9523 0.1078 -0.1837 0.069 Uiso 1 calc R . . H3B H 0.8762 0.1334 -0.2551 0.069 Uiso 1 calc R . . H3C H 0.8622 0.0118 -0.1899 0.069 Uiso 1 calc R . . C4 C 0.9523(6) 0.3774(11) -0.1128(8) 0.056(3) Uani 1 d . . . H4A H 0.9557 0.4156 -0.1692 0.067 Uiso 1 calc R . . H4B H 0.9985 0.3044 -0.1071 0.067 Uiso 1 calc R . . H4C H 0.9655 0.4490 -0.0718 0.067 Uiso 1 calc R . . C5 C 0.7433(5) 0.1636(10) 0.1357(6) 0.042(2) Uani 1 d . . . C6 C 0.8560(7) 0.0083(11) 0.0198(7) 0.052(3) Uani 1 d . . . C7 C 0.9123(6) 0.2412(12) 0.0918(7) 0.051(2) Uani 1 d . . . C8 C 0.5661(6) 0.1511(12) 0.0829(7) 0.054(3) Uani 1 d . . . C9 C 0.6223(6) 0.3972(11) 0.1544(7) 0.050(2) Uani 1 d . . . C10 C 0.6503(6) 0.5488(9) -0.0346(7) 0.047(2) Uani 1 d . . . C11 C 0.8040(7) 0.5873(11) -0.1357(7) 0.051(3) Uani 1 d . . . C12 C 0.8108(6) 0.5289(9) 0.0616(7) 0.044(2) Uani 1 d . . . C13 C 0.6860(5) 0.0036(10) -0.1048(7) 0.041(2) Uani 1 d . . . C14 C 0.6980(6) 0.1892(10) -0.2673(7) 0.043(2) Uani 1 d . . . C15 C 0.5730(6) 0.2355(10) -0.1284(6) 0.043(2) Uani 1 d . . . O5 O 0.7390(5) 0.1191(9) 0.2105(5) 0.067(2) Uani 1 d . . . O6 O 0.8786(7) -0.1049(9) 0.0186(7) 0.089(3) Uani 1 d . . . O7 O 0.9698(5) 0.2736(11) 0.1372(7) 0.090(3) Uani 1 d . . . O8 O 0.5138(6) 0.0749(11) 0.1022(8) 0.104(4) Uani 1 d . . . O9 O 0.6031(6) 0.4685(10) 0.2144(6) 0.087(3) Uani 1 d . . . O10 O 0.5880(5) 0.6087(8) -0.0364(7) 0.078(3) Uani 1 d . . . O11 O 0.8335(6) 0.6658(10) -0.1855(7) 0.089(3) Uani 1 d . . . O12 O 0.8403(5) 0.5741(9) 0.1288(6) 0.069(2) Uani 1 d . . . O13 O 0.6807(5) -0.1107(8) -0.0877(6) 0.066(2) Uani 1 d . . . O14 O 0.6988(5) 0.1858(9) -0.3464(5) 0.065(2) Uani 1 d . . . O15 O 0.5022(4) 0.2586(10) -0.1364(6) 0.074(3) Uani 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 Ir1 0.02361(15) 0.0385(2) 0.0380(2) -0.00125(15) 0.00221(12) -0.00207(12) Ru1 0.0216(3) 0.0356(4) 0.0356(4) -0.0044(3) -0.0024(2) -0.0024(2) Ru2 0.0217(3) 0.0347(4) 0.0409(4) 0.0002(3) -0.0043(3) 0.0009(2) Ru3 0.0255(3) 0.0299(3) 0.0426(4) 0.0010(3) -0.0008(3) -0.0024(2) C1 0.019(3) 0.041(5) 0.047(6) 0.003(4) -0.005(3) -0.002(3) C2 0.023(3) 0.037(4) 0.055(6) 0.003(4) 0.001(3) 0.001(3) C3 0.034(4) 0.067(7) 0.071(8) -0.021(6) 0.002(4) 0.002(4) C4 0.026(4) 0.062(6) 0.080(8) -0.013(6) 0.004(4) -0.011(4) C5 0.028(4) 0.048(5) 0.050(6) 0.004(5) -0.002(4) 0.003(4) C6 0.042(5) 0.050(6) 0.065(7) 0.006(5) -0.001(5) 0.007(4) C7 0.037(4) 0.066(7) 0.049(6) 0.005(5) -0.008(4) 0.000(4) C8 0.034(4) 0.062(6) 0.067(7) -0.023(6) 0.007(4) -0.016(4) C9 0.042(5) 0.055(6) 0.054(7) -0.002(5) 0.010(4) 0.006(4) C10 0.040(4) 0.031(4) 0.069(7) 0.004(5) 0.003(4) 0.000(4) C11 0.047(5) 0.044(5) 0.062(7) 0.014(5) 0.003(5) -0.007(4) C12 0.031(4) 0.038(5) 0.065(7) -0.004(5) -0.003(4) -0.005(4) C13 0.026(3) 0.040(5) 0.058(6) -0.002(5) 0.002(4) -0.005(3) C14 0.034(4) 0.049(5) 0.046(6) -0.008(5) 0.001(4) -0.003(4) C15 0.030(4) 0.054(5) 0.044(6) -0.008(5) 0.000(4) -0.002(4) O5 0.056(4) 0.084(6) 0.060(5) 0.035(5) 0.007(4) 0.006(4) O6 0.089(6) 0.049(5) 0.128(9) -0.001(5) -0.004(6) 0.033(5) O7 0.045(4) 0.110(7) 0.114(8) 0.002(6) -0.034(5) -0.013(5) O8 0.054(5) 0.112(8) 0.147(10) -0.004(7) 0.019(5) -0.045(5) O9 0.072(5) 0.095(7) 0.095(7) -0.043(6) 0.019(5) 0.009(5) O10 0.041(4) 0.058(5) 0.135(8) 0.015(5) 0.011(4) 0.015(4) O11 0.066(5) 0.074(6) 0.128(9) 0.050(6) 0.013(5) 0.000(5) O12 0.048(4) 0.075(5) 0.085(6) -0.027(5) -0.014(4) -0.007(4) O13 0.062(4) 0.043(4) 0.095(7) -0.003(4) 0.006(4) -0.015(3) O14 0.051(4) 0.102(6) 0.041(5) -0.005(4) 0.000(3) 0.001(4) O15 0.023(3) 0.112(7) 0.088(6) -0.009(5) -0.011(3) 0.006(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 C8 1.769(9) . ? Ir1 C9 1.985(11) . ? Ir1 C5 2.048(9) . ? Ir1 Ru2 2.4972(7) . ? Ir1 Ru3 2.7839(7) . ? Ir1 Ru1 3.0591(8) . ? Ru1 C15 1.760(8) . ? Ru1 C1 1.901(7) . ? Ru1 C13 1.910(9) . ? Ru1 C14 2.181(10) . ? Ru1 Ru2 2.8665(10) . ? Ru1 Ru3 2.8847(10) . ? Ru1 H1 1.76(6) . ? Ru2 C7 1.815(10) . ? Ru2 C6 1.860(10) . ? Ru2 C5 2.151(10) . ? Ru2 C2 2.299(9) . ? Ru2 C1 2.446(10) . ? Ru2 Ru3 2.8156(10) . ? Ru3 C10 1.800(9) . ? Ru3 C11 2.000(10) . ? Ru3 C12 2.016(11) . ? Ru3 C2 2.049(8) . ? Ru3 H1 1.75(6) . ? C1 C2 1.385(12) . ? C1 C3 1.534(13) . ? C2 C4 1.388(10) . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 O5 1.251(12) . ? C6 O6 1.135(12) . ? C7 O7 1.120(12) . ? C8 O8 1.081(12) . ? C9 O9 1.196(13) . ? C10 O10 1.047(10) . ? C11 O11 1.163(12) . ? C12 O12 1.214(12) . ? C13 O13 1.135(11) . ? C14 O14 1.243(12) . ? C15 O15 1.025(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C8 Ir1 C9 93.4(4) . . ? C8 Ir1 C5 86.4(4) . . ? C9 Ir1 C5 89.2(4) . . ? C8 Ir1 Ru2 119.6(3) . . ? C9 Ir1 Ru2 126.1(3) . . ? C5 Ir1 Ru2 55.4(2) . . ? C8 Ir1 Ru3 156.2(4) . . ? C9 Ir1 Ru3 102.4(3) . . ? C5 Ir1 Ru3 111.2(2) . . ? Ru2 Ir1 Ru3 64.17(2) . . ? C8 Ir1 Ru1 100.8(3) . . ? C9 Ir1 Ru1 156.9(3) . . ? C5 Ir1 Ru1 109.6(3) . . ? Ru2 Ir1 Ru1 61.13(2) . . ? Ru3 Ir1 Ru1 58.94(2) . . ? C15 Ru1 C1 165.8(4) . . ? C15 Ru1 C13 97.6(4) . . ? C1 Ru1 C13 96.5(3) . . ? C15 Ru1 C14 91.2(4) . . ? C1 Ru1 C14 84.9(4) . . ? C13 Ru1 C14 99.1(4) . . ? C15 Ru1 Ru2 126.1(3) . . ? C1 Ru1 Ru2 57.5(3) . . ? C13 Ru1 Ru2 82.8(3) . . ? C14 Ru1 Ru2 142.2(2) . . ? C15 Ru1 Ru3 97.1(3) . . ? C1 Ru1 Ru3 72.8(3) . . ? C13 Ru1 Ru3 139.9(3) . . ? C14 Ru1 Ru3 117.6(2) . . ? Ru2 Ru1 Ru3 58.62(2) . . ? C15 Ru1 Ir1 76.5(3) . . ? C1 Ru1 Ir1 104.6(3) . . ? C13 Ru1 Ir1 92.2(3) . . ? C14 Ru1 Ir1 164.4(2) . . ? Ru2 Ru1 Ir1 49.717(18) . . ? Ru3 Ru1 Ir1 55.76(2) . . ? C15 Ru1 H1 84.9(19) . . ? C1 Ru1 H1 81.2(19) . . ? C13 Ru1 H1 174(2) . . ? C14 Ru1 H1 86(2) . . ? Ru2 Ru1 H1 92(2) . . ? Ru3 Ru1 H1 35(2) . . ? Ir1 Ru1 H1 84(2) . . ? C7 Ru2 C6 91.5(5) . . ? C7 Ru2 C5 80.6(4) . . ? C6 Ru2 C5 89.7(4) . . ? C7 Ru2 C2 100.4(4) . . ? C6 Ru2 C2 117.7(4) . . ? C5 Ru2 C2 152.5(3) . . ? C7 Ru2 C1 125.2(4) . . ? C6 Ru2 C1 92.0(4) . . ? C5 Ru2 C1 154.0(3) . . ? C2 Ru2 C1 33.8(3) . . ? C7 Ru2 Ir1 115.3(3) . . ? C6 Ru2 Ir1 123.6(3) . . ? C5 Ru2 Ir1 51.6(2) . . ? C2 Ru2 Ir1 105.54(19) . . ? C1 Ru2 Ir1 107.54(17) . . ? C7 Ru2 Ru3 103.2(3) . . ? C6 Ru2 Ru3 159.4(4) . . ? C5 Ru2 Ru3 106.8(2) . . ? C2 Ru2 Ru3 45.9(2) . . ? C1 Ru2 Ru3 67.8(2) . . ? Ir1 Ru2 Ru3 62.87(2) . . ? C7 Ru2 Ru1 160.7(3) . . ? C6 Ru2 Ru1 101.4(3) . . ? C5 Ru2 Ru1 113.4(2) . . ? C2 Ru2 Ru1 61.0(2) . . ? C1 Ru2 Ru1 40.98(16) . . ? Ir1 Ru2 Ru1 69.15(2) . . ? Ru3 Ru2 Ru1 61.01(2) . . ? C10 Ru3 C11 90.5(4) . . ? C10 Ru3 C12 90.6(4) . . ? C11 Ru3 C12 103.3(4) . . ? C10 Ru3 C2 162.1(4) . . ? C11 Ru3 C2 84.4(4) . . ? C12 Ru3 C2 107.3(4) . . ? C10 Ru3 Ir1 78.8(3) . . ? C11 Ru3 Ir1 166.8(3) . . ? C12 Ru3 Ir1 84.6(3) . . ? C2 Ru3 Ir1 103.4(2) . . ? C10 Ru3 Ru2 131.8(3) . . ? C11 Ru3 Ru2 137.3(3) . . ? C12 Ru3 Ru2 84.5(3) . . ? C2 Ru3 Ru2 53.7(3) . . ? Ir1 Ru3 Ru2 52.966(19) . . ? C10 Ru3 Ru1 103.6(3) . . ? C11 Ru3 Ru1 110.6(3) . . ? C12 Ru3 Ru1 142.9(3) . . ? C2 Ru3 Ru1 62.7(2) . . ? Ir1 Ru3 Ru1 65.29(2) . . ? Ru2 Ru3 Ru1 60.37(2) . . ? C10 Ru3 H1 88.9(19) . . ? C11 Ru3 H1 79(2) . . ? C12 Ru3 H1 177(2) . . ? C2 Ru3 H1 73.3(19) . . ? Ir1 Ru3 H1 93(2) . . ? Ru2 Ru3 H1 94(2) . . ? Ru1 Ru3 H1 35(2) . . ? C2 C1 C3 129.3(7) . . ? C2 C1 Ru1 107.4(6) . . ? C3 C1 Ru1 121.7(6) . . ? C2 C1 Ru2 67.3(5) . . ? C3 C1 Ru2 128.3(7) . . ? Ru1 C1 Ru2 81.5(3) . . ? C1 C2 C4 121.6(8) . . ? C1 C2 Ru3 117.0(5) . . ? C4 C2 Ru3 119.1(7) . . ? C1 C2 Ru2 78.9(5) . . ? C4 C2 Ru2 124.7(7) . . ? Ru3 C2 Ru2 80.5(3) . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O5 C5 Ir1 135.6(6) . . ? O5 C5 Ru2 151.4(7) . . ? Ir1 C5 Ru2 72.9(3) . . ? O6 C6 Ru2 177.9(11) . . ? O7 C7 Ru2 178.5(11) . . ? O8 C8 Ir1 176.6(12) . . ? O9 C9 Ir1 178.4(10) . . ? O10 C10 Ru3 171.5(11) . . ? O11 C11 Ru3 177.6(9) . . ? O12 C12 Ru3 178.5(8) . . ? O13 C13 Ru1 177.5(10) . . ? O14 C14 Ru1 179.3(8) . . ? O15 C15 Ru1 172.9(10) . . ? 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 C8 Ir1 Ru1 C15 57.9(5) . . . . ? C9 Ir1 Ru1 C15 -69.2(8) . . . . ? C5 Ir1 Ru1 C15 148.0(4) . . . . ? Ru2 Ir1 Ru1 C15 175.9(3) . . . . ? Ru3 Ir1 Ru1 C15 -108.5(3) . . . . ? C8 Ir1 Ru1 C1 -136.6(5) . . . . ? C9 Ir1 Ru1 C1 96.2(7) . . . . ? C5 Ir1 Ru1 C1 -46.6(4) . . . . ? Ru2 Ir1 Ru1 C1 -18.7(3) . . . . ? Ru3 Ir1 Ru1 C1 56.9(3) . . . . ? C8 Ir1 Ru1 C13 -39.3(4) . . . . ? C9 Ir1 Ru1 C13 -166.5(7) . . . . ? C5 Ir1 Ru1 C13 50.7(4) . . . . ? Ru2 Ir1 Ru1 C13 78.6(2) . . . . ? Ru3 Ir1 Ru1 C13 154.2(2) . . . . ? C8 Ir1 Ru1 C14 97.1(9) . . . . ? C9 Ir1 Ru1 C14 -30.1(11) . . . . ? C5 Ir1 Ru1 C14 -172.8(9) . . . . ? Ru2 Ir1 Ru1 C14 -144.9(8) . . . . ? Ru3 Ir1 Ru1 C14 -69.3(8) . . . . ? C8 Ir1 Ru1 Ru2 -118.0(4) . . . . ? C9 Ir1 Ru1 Ru2 114.9(7) . . . . ? C5 Ir1 Ru1 Ru2 -27.9(3) . . . . ? Ru3 Ir1 Ru1 Ru2 75.59(3) . . . . ? C8 Ir1 Ru1 Ru3 166.5(4) . . . . ? C9 Ir1 Ru1 Ru3 39.3(7) . . . . ? C5 Ir1 Ru1 Ru3 -103.5(3) . . . . ? Ru2 Ir1 Ru1 Ru3 -75.59(3) . . . . ? C8 Ir1 Ru2 C7 -114.2(6) . . . . ? C9 Ir1 Ru2 C7 5.7(5) . . . . ? C5 Ir1 Ru2 C7 -52.8(5) . . . . ? Ru3 Ir1 Ru2 C7 92.4(4) . . . . ? Ru1 Ir1 Ru2 C7 159.6(4) . . . . ? C8 Ir1 Ru2 C6 -3.9(6) . . . . ? C9 Ir1 Ru2 C6 116.1(6) . . . . ? C5 Ir1 Ru2 C6 57.6(5) . . . . ? Ru3 Ir1 Ru2 C6 -157.2(4) . . . . ? Ru1 Ir1 Ru2 C6 -90.0(4) . . . . ? C8 Ir1 Ru2 C5 -61.4(5) . . . . ? C9 Ir1 Ru2 C5 58.5(5) . . . . ? Ru3 Ir1 Ru2 C5 145.2(3) . . . . ? Ru1 Ir1 Ru2 C5 -147.6(3) . . . . ? C8 Ir1 Ru2 C2 136.0(5) . . . . ? C9 Ir1 Ru2 C2 -104.0(4) . . . . ? C5 Ir1 Ru2 C2 -162.5(4) . . . . ? Ru3 Ir1 Ru2 C2 -17.3(2) . . . . ? Ru1 Ir1 Ru2 C2 49.8(2) . . . . ? C8 Ir1 Ru2 C1 100.8(5) . . . . ? C9 Ir1 Ru2 C1 -139.3(4) . . . . ? C5 Ir1 Ru2 C1 162.3(4) . . . . ? Ru3 Ir1 Ru2 C1 -52.6(2) . . . . ? Ru1 Ir1 Ru2 C1 14.6(2) . . . . ? C8 Ir1 Ru2 Ru3 153.4(4) . . . . ? C9 Ir1 Ru2 Ru3 -86.7(4) . . . . ? C5 Ir1 Ru2 Ru3 -145.2(3) . . . . ? Ru1 Ir1 Ru2 Ru3 67.19(2) . . . . ? C8 Ir1 Ru2 Ru1 86.2(4) . . . . ? C9 Ir1 Ru2 Ru1 -153.9(4) . . . . ? C5 Ir1 Ru2 Ru1 147.6(3) . . . . ? Ru3 Ir1 Ru2 Ru1 -67.19(2) . . . . ? C15 Ru1 Ru2 C7 -112.2(11) . . . . ? C1 Ru1 Ru2 C7 51.3(10) . . . . ? C13 Ru1 Ru2 C7 153.7(10) . . . . ? C14 Ru1 Ru2 C7 58.2(11) . . . . ? Ru3 Ru1 Ru2 C7 -37.5(10) . . . . ? Ir1 Ru1 Ru2 C7 -107.2(10) . . . . ? C15 Ru1 Ru2 C6 116.9(5) . . . . ? C1 Ru1 Ru2 C6 -79.7(4) . . . . ? C13 Ru1 Ru2 C6 22.8(4) . . . . ? C14 Ru1 Ru2 C6 -72.7(5) . . . . ? Ru3 Ru1 Ru2 C6 -168.4(3) . . . . ? Ir1 Ru1 Ru2 C6 121.9(3) . . . . ? C15 Ru1 Ru2 C5 22.3(5) . . . . ? C1 Ru1 Ru2 C5 -174.3(4) . . . . ? C13 Ru1 Ru2 C5 -71.9(4) . . . . ? C14 Ru1 Ru2 C5 -167.4(5) . . . . ? Ru3 Ru1 Ru2 C5 96.9(3) . . . . ? Ir1 Ru1 Ru2 C5 27.2(3) . . . . ? C15 Ru1 Ru2 C2 -127.6(5) . . . . ? C1 Ru1 Ru2 C2 35.8(4) . . . . ? C13 Ru1 Ru2 C2 138.3(3) . . . . ? C14 Ru1 Ru2 C2 42.8(5) . . . . ? Ru3 Ru1 Ru2 C2 -52.9(2) . . . . ? Ir1 Ru1 Ru2 C2 -122.6(2) . . . . ? C15 Ru1 Ru2 C1 -163.4(5) . . . . ? C13 Ru1 Ru2 C1 102.5(4) . . . . ? C14 Ru1 Ru2 C1 6.9(5) . . . . ? Ru3 Ru1 Ru2 C1 -88.8(3) . . . . ? Ir1 Ru1 Ru2 C1 -158.5(3) . . . . ? C15 Ru1 Ru2 Ir1 -5.0(4) . . . . ? C1 Ru1 Ru2 Ir1 158.5(3) . . . . ? C13 Ru1 Ru2 Ir1 -99.1(3) . . . . ? C14 Ru1 Ru2 Ir1 165.4(4) . . . . ? Ru3 Ru1 Ru2 Ir1 69.70(2) . . . . ? C15 Ru1 Ru2 Ru3 -74.7(4) . . . . ? C1 Ru1 Ru2 Ru3 88.8(3) . . . . ? C13 Ru1 Ru2 Ru3 -168.8(3) . . . . ? C14 Ru1 Ru2 Ru3 95.7(4) . . . . ? Ir1 Ru1 Ru2 Ru3 -69.70(2) . . . . ? C8 Ir1 Ru3 C10 76.0(9) . . . . ? C9 Ir1 Ru3 C10 -54.5(5) . . . . ? C5 Ir1 Ru3 C10 -148.5(5) . . . . ? Ru2 Ir1 Ru3 C10 -178.8(4) . . . . ? Ru1 Ir1 Ru3 C10 110.7(4) . . . . ? C8 Ir1 Ru3 C11 39.6(17) . . . . ? C9 Ir1 Ru3 C11 -90.9(14) . . . . ? C5 Ir1 Ru3 C11 175.1(14) . . . . ? Ru2 Ir1 Ru3 C11 144.8(14) . . . . ? Ru1 Ir1 Ru3 C11 74.4(14) . . . . ? C8 Ir1 Ru3 C12 167.7(9) . . . . ? C9 Ir1 Ru3 C12 37.1(4) . . . . ? C5 Ir1 Ru3 C12 -56.9(4) . . . . ? Ru2 Ir1 Ru3 C12 -87.1(2) . . . . ? Ru1 Ir1 Ru3 C12 -157.6(2) . . . . ? C8 Ir1 Ru3 C2 -85.8(9) . . . . ? C9 Ir1 Ru3 C2 143.6(4) . . . . ? C5 Ir1 Ru3 C2 49.6(4) . . . . ? Ru2 Ir1 Ru3 C2 19.4(3) . . . . ? Ru1 Ir1 Ru3 C2 -51.1(3) . . . . ? C8 Ir1 Ru3 Ru2 -105.2(8) . . . . ? C9 Ir1 Ru3 Ru2 124.3(3) . . . . ? C5 Ir1 Ru3 Ru2 30.3(3) . . . . ? Ru1 Ir1 Ru3 Ru2 -70.45(3) . . . . ? C8 Ir1 Ru3 Ru1 -34.8(8) . . . . ? C9 Ir1 Ru3 Ru1 -165.3(3) . . . . ? C5 Ir1 Ru3 Ru1 100.7(3) . . . . ? Ru2 Ir1 Ru3 Ru1 70.45(3) . . . . ? C7 Ru2 Ru3 C10 -110.3(6) . . . . ? C6 Ru2 Ru3 C10 115.5(10) . . . . ? C5 Ru2 Ru3 C10 -26.3(5) . . . . ? C2 Ru2 Ru3 C10 158.0(5) . . . . ? C1 Ru2 Ru3 C10 126.7(5) . . . . ? Ir1 Ru2 Ru3 C10 1.5(5) . . . . ? Ru1 Ru2 Ru3 C10 81.6(5) . . . . ? C7 Ru2 Ru3 C11 79.3(6) . . . . ? C6 Ru2 Ru3 C11 -54.9(10) . . . . ? C5 Ru2 Ru3 C11 163.3(5) . . . . ? C2 Ru2 Ru3 C11 -12.4(6) . . . . ? C1 Ru2 Ru3 C11 -43.7(5) . . . . ? Ir1 Ru2 Ru3 C11 -168.8(5) . . . . ? Ru1 Ru2 Ru3 C11 -88.8(5) . . . . ? C7 Ru2 Ru3 C12 -24.5(4) . . . . ? C6 Ru2 Ru3 C12 -158.6(9) . . . . ? C5 Ru2 Ru3 C12 59.6(3) . . . . ? C2 Ru2 Ru3 C12 -116.2(4) . . . . ? C1 Ru2 Ru3 C12 -147.4(3) . . . . ? Ir1 Ru2 Ru3 C12 87.4(2) . . . . ? Ru1 Ru2 Ru3 C12 167.5(2) . . . . ? C7 Ru2 Ru3 C2 91.7(4) . . . . ? C6 Ru2 Ru3 C2 -42.5(9) . . . . ? C5 Ru2 Ru3 C2 175.7(4) . . . . ? C1 Ru2 Ru3 C2 -31.3(3) . . . . ? Ir1 Ru2 Ru3 C2 -156.4(3) . . . . ? Ru1 Ru2 Ru3 C2 -76.4(3) . . . . ? C7 Ru2 Ru3 Ir1 -111.9(3) . . . . ? C6 Ru2 Ru3 Ir1 113.9(8) . . . . ? C5 Ru2 Ru3 Ir1 -27.9(2) . . . . ? C2 Ru2 Ru3 Ir1 156.4(3) . . . . ? C1 Ru2 Ru3 Ir1 125.12(18) . . . . ? Ru1 Ru2 Ru3 Ir1 80.03(2) . . . . ? C7 Ru2 Ru3 Ru1 168.1(3) . . . . ? C6 Ru2 Ru3 Ru1 33.9(8) . . . . ? C5 Ru2 Ru3 Ru1 -107.9(3) . . . . ? C2 Ru2 Ru3 Ru1 76.4(3) . . . . ? C1 Ru2 Ru3 Ru1 45.09(18) . . . . ? Ir1 Ru2 Ru3 Ru1 -80.03(2) . . . . ? C15 Ru1 Ru3 C10 -2.4(5) . . . . ? C1 Ru1 Ru3 C10 167.3(5) . . . . ? C13 Ru1 Ru3 C10 -113.2(5) . . . . ? C14 Ru1 Ru3 C10 92.8(4) . . . . ? Ru2 Ru1 Ru3 C10 -130.7(3) . . . . ? Ir1 Ru1 Ru3 C10 -70.7(3) . . . . ? C15 Ru1 Ru3 C11 -98.1(4) . . . . ? C1 Ru1 Ru3 C11 71.6(4) . . . . ? C13 Ru1 Ru3 C11 151.1(5) . . . . ? C14 Ru1 Ru3 C11 -2.9(4) . . . . ? Ru2 Ru1 Ru3 C11 133.6(3) . . . . ? Ir1 Ru1 Ru3 C11 -166.4(3) . . . . ? C15 Ru1 Ru3 C12 107.3(5) . . . . ? C1 Ru1 Ru3 C12 -83.0(5) . . . . ? C13 Ru1 Ru3 C12 -3.5(5) . . . . ? C14 Ru1 Ru3 C12 -157.5(5) . . . . ? Ru2 Ru1 Ru3 C12 -21.0(4) . . . . ? Ir1 Ru1 Ru3 C12 39.0(4) . . . . ? C15 Ru1 Ru3 C2 -170.0(4) . . . . ? C1 Ru1 Ru3 C2 -0.3(4) . . . . ? C13 Ru1 Ru3 C2 79.1(5) . . . . ? C14 Ru1 Ru3 C2 -74.9(4) . . . . ? Ru2 Ru1 Ru3 C2 61.7(3) . . . . ? Ir1 Ru1 Ru3 C2 121.6(3) . . . . ? C15 Ru1 Ru3 Ir1 68.3(3) . . . . ? C1 Ru1 Ru3 Ir1 -121.9(3) . . . . ? C13 Ru1 Ru3 Ir1 -42.5(4) . . . . ? C14 Ru1 Ru3 Ir1 163.5(3) . . . . ? Ru2 Ru1 Ru3 Ir1 -59.93(2) . . . . ? C15 Ru1 Ru3 Ru2 128.3(3) . . . . ? C1 Ru1 Ru3 Ru2 -62.0(3) . . . . ? C13 Ru1 Ru3 Ru2 17.4(4) . . . . ? C14 Ru1 Ru3 Ru2 -136.6(3) . . . . ? Ir1 Ru1 Ru3 Ru2 59.93(2) . . . . ? C15 Ru1 C1 C2 47(2) . . . . ? C13 Ru1 C1 C2 -140.0(7) . . . . ? C14 Ru1 C1 C2 121.4(7) . . . . ? Ru2 Ru1 C1 C2 -62.9(6) . . . . ? Ru3 Ru1 C1 C2 0.4(6) . . . . ? Ir1 Ru1 C1 C2 -46.1(7) . . . . ? C15 Ru1 C1 C3 -120.4(17) . . . . ? C13 Ru1 C1 C3 53.0(9) . . . . ? C14 Ru1 C1 C3 -45.6(8) . . . . ? Ru2 Ru1 C1 C3 130.1(9) . . . . ? Ru3 Ru1 C1 C3 -166.6(9) . . . . ? Ir1 Ru1 C1 C3 146.9(8) . . . . ? C15 Ru1 C1 Ru2 109.5(17) . . . . ? C13 Ru1 C1 Ru2 -77.1(4) . . . . ? C14 Ru1 C1 Ru2 -175.7(3) . . . . ? Ru3 Ru1 C1 Ru2 63.30(15) . . . . ? Ir1 Ru1 C1 Ru2 16.8(2) . . . . ? C7 Ru2 C1 C2 -48.6(6) . . . . ? C6 Ru2 C1 C2 -141.8(5) . . . . ? C5 Ru2 C1 C2 125.0(7) . . . . ? Ir1 Ru2 C1 C2 91.9(4) . . . . ? Ru3 Ru2 C1 C2 42.1(4) . . . . ? Ru1 Ru2 C1 C2 113.0(5) . . . . ? C7 Ru2 C1 C3 74.4(8) . . . . ? C6 Ru2 C1 C3 -18.8(7) . . . . ? C5 Ru2 C1 C3 -112.0(9) . . . . ? C2 Ru2 C1 C3 123.0(9) . . . . ? Ir1 Ru2 C1 C3 -145.1(6) . . . . ? Ru3 Ru2 C1 C3 165.1(7) . . . . ? Ru1 Ru2 C1 C3 -124.0(8) . . . . ? C7 Ru2 C1 Ru1 -161.6(4) . . . . ? C6 Ru2 C1 Ru1 105.2(4) . . . . ? C5 Ru2 C1 Ru1 12.0(9) . . . . ? C2 Ru2 C1 Ru1 -113.0(5) . . . . ? Ir1 Ru2 C1 Ru1 -21.1(3) . . . . ? Ru3 Ru2 C1 Ru1 -70.9(2) . . . . ? C3 C1 C2 C4 2.4(16) . . . . ? Ru1 C1 C2 C4 -163.3(8) . . . . ? Ru2 C1 C2 C4 124.1(10) . . . . ? C3 C1 C2 Ru3 165.1(8) . . . . ? Ru1 C1 C2 Ru3 -0.6(9) . . . . ? Ru2 C1 C2 Ru3 -73.2(5) . . . . ? C3 C1 C2 Ru2 -121.8(10) . . . . ? Ru1 C1 C2 Ru2 72.6(4) . . . . ? C10 Ru3 C2 C1 -42.2(16) . . . . ? C11 Ru3 C2 C1 -116.2(8) . . . . ? C12 Ru3 C2 C1 141.6(7) . . . . ? Ir1 Ru3 C2 C1 53.1(8) . . . . ? Ru2 Ru3 C2 C1 72.3(7) . . . . ? Ru1 Ru3 C2 C1 0.4(6) . . . . ? C10 Ru3 C2 C4 120.9(13) . . . . ? C11 Ru3 C2 C4 47.0(9) . . . . ? C12 Ru3 C2 C4 -55.3(9) . . . . ? Ir1 Ru3 C2 C4 -143.8(8) . . . . ? Ru2 Ru3 C2 C4 -124.6(9) . . . . ? Ru1 Ru3 C2 C4 163.5(9) . . . . ? C10 Ru3 C2 Ru2 -114.5(12) . . . . ? C11 Ru3 C2 Ru2 171.6(4) . . . . ? C12 Ru3 C2 Ru2 69.3(3) . . . . ? Ir1 Ru3 C2 Ru2 -19.2(2) . . . . ? Ru1 Ru3 C2 Ru2 -71.85(17) . . . . ? C7 Ru2 C2 C1 141.4(5) . . . . ? C6 Ru2 C2 C1 44.3(6) . . . . ? C5 Ru2 C2 C1 -129.1(7) . . . . ? Ir1 Ru2 C2 C1 -98.5(4) . . . . ? Ru3 Ru2 C2 C1 -120.2(5) . . . . ? Ru1 Ru2 C2 C1 -43.7(4) . . . . ? C7 Ru2 C2 C4 20.6(9) . . . . ? C6 Ru2 C2 C4 -76.6(9) . . . . ? C5 Ru2 C2 C4 110.1(9) . . . . ? C1 Ru2 C2 C4 -120.9(10) . . . . ? Ir1 Ru2 C2 C4 140.7(8) . . . . ? Ru3 Ru2 C2 C4 119.0(9) . . . . ? Ru1 Ru2 C2 C4 -164.6(9) . . . . ? C7 Ru2 C2 Ru3 -98.4(4) . . . . ? C6 Ru2 C2 Ru3 164.4(4) . . . . ? C5 Ru2 C2 Ru3 -8.9(8) . . . . ? C1 Ru2 C2 Ru3 120.2(5) . . . . ? Ir1 Ru2 C2 Ru3 21.7(3) . . . . ? Ru1 Ru2 C2 Ru3 76.48(19) . . . . ? C8 Ir1 C5 O5 -51.5(11) . . . . ? C9 Ir1 C5 O5 42.0(11) . . . . ? Ru2 Ir1 C5 O5 178.4(12) . . . . ? Ru3 Ir1 C5 O5 145.0(10) . . . . ? Ru1 Ir1 C5 O5 -151.7(10) . . . . ? C8 Ir1 C5 Ru2 130.1(4) . . . . ? C9 Ir1 C5 Ru2 -136.4(3) . . . . ? Ru3 Ir1 C5 Ru2 -33.4(3) . . . . ? Ru1 Ir1 C5 Ru2 29.8(3) . . . . ? C7 Ru2 C5 O5 -44.6(17) . . . . ? C6 Ru2 C5 O5 46.9(17) . . . . ? C2 Ru2 C5 O5 -139.0(15) . . . . ? C1 Ru2 C5 O5 140.7(14) . . . . ? Ir1 Ru2 C5 O5 -177.7(18) . . . . ? Ru3 Ru2 C5 O5 -145.7(16) . . . . ? Ru1 Ru2 C5 O5 149.2(16) . . . . ? C7 Ru2 C5 Ir1 133.1(4) . . . . ? C6 Ru2 C5 Ir1 -135.4(4) . . . . ? C2 Ru2 C5 Ir1 38.7(8) . . . . ? C1 Ru2 C5 Ir1 -41.6(8) . . . . ? Ru3 Ru2 C5 Ir1 32.1(3) . . . . ? Ru1 Ru2 C5 Ir1 -33.1(3) . . . . ? C7 Ru2 C6 O6 -135(26) . . . . ? C5 Ru2 C6 O6 145(26) . . . . ? C2 Ru2 C6 O6 -32(26) . . . . ? C1 Ru2 C6 O6 -10(26) . . . . ? Ir1 Ru2 C6 O6 103(26) . . . . ? Ru3 Ru2 C6 O6 1(27) . . . . ? Ru1 Ru2 C6 O6 31(26) . . . . ? C6 Ru2 C7 O7 171(37) . . . . ? C5 Ru2 C7 O7 -100(37) . . . . ? C2 Ru2 C7 O7 52(37) . . . . ? C1 Ru2 C7 O7 78(37) . . . . ? Ir1 Ru2 C7 O7 -60(37) . . . . ? Ru3 Ru2 C7 O7 6(37) . . . . ? Ru1 Ru2 C7 O7 39(38) . . . . ? C9 Ir1 C8 O8 -61(18) . . . . ? C5 Ir1 C8 O8 28(18) . . . . ? Ru2 Ir1 C8 O8 75(18) . . . . ? Ru3 Ir1 C8 O8 167(17) . . . . ? Ru1 Ir1 C8 O8 138(18) . . . . ? C8 Ir1 C9 O9 62(30) . . . . ? C5 Ir1 C9 O9 -25(30) . . . . ? Ru2 Ir1 C9 O9 -69(30) . . . . ? Ru3 Ir1 C9 O9 -136(30) . . . . ? Ru1 Ir1 C9 O9 -170(30) . . . . ? C11 Ru3 C10 O10 34(6) . . . . ? C12 Ru3 C10 O10 138(6) . . . . ? C2 Ru3 C10 O10 -39(7) . . . . ? Ir1 Ru3 C10 O10 -138(6) . . . . ? Ru2 Ru3 C10 O10 -139(6) . . . . ? Ru1 Ru3 C10 O10 -77(6) . . . . ? C10 Ru3 C11 O11 144(25) . . . . ? C12 Ru3 C11 O11 53(25) . . . . ? C2 Ru3 C11 O11 -53(25) . . . . ? Ir1 Ru3 C11 O11 180(100) . . . . ? Ru2 Ru3 C11 O11 -43(25) . . . . ? Ru1 Ru3 C11 O11 -111(25) . . . . ? C10 Ru3 C12 O12 61(29) . . . . ? C11 Ru3 C12 O12 151(29) . . . . ? C2 Ru3 C12 O12 -120(29) . . . . ? Ir1 Ru3 C12 O12 -18(29) . . . . ? Ru2 Ru3 C12 O12 -71(29) . . . . ? Ru1 Ru3 C12 O12 -53(29) . . . . ? C15 Ru1 C13 O13 -95(17) . . . . ? C1 Ru1 C13 O13 86(17) . . . . ? C14 Ru1 C13 O13 172(17) . . . . ? Ru2 Ru1 C13 O13 30(17) . . . . ? Ru3 Ru1 C13 O13 15(17) . . . . ? Ir1 Ru1 C13 O13 -19(17) . . . . ? C15 Ru1 C14 O14 51(56) . . . . ? C1 Ru1 C14 O14 -115(56) . . . . ? C13 Ru1 C14 O14 149(56) . . . . ? Ru2 Ru1 C14 O14 -121(56) . . . . ? Ru3 Ru1 C14 O14 -48(56) . . . . ? Ir1 Ru1 C14 O14 13(56) . . . . ? C1 Ru1 C15 O15 66(9) . . . . ? C13 Ru1 C15 O15 -107(8) . . . . ? C14 Ru1 C15 O15 -8(8) . . . . ? Ru2 Ru1 C15 O15 166(8) . . . . ? Ru3 Ru1 C15 O15 110(8) . . . . ? Ir1 Ru1 C15 O15 163(8) . . . . ? _diffrn_measured_fraction_theta_max 0.676 _diffrn_reflns_theta_full 28.79 _diffrn_measured_fraction_theta_full 0.676 _refine_diff_density_max 1.406 _refine_diff_density_min -1.162 _refine_diff_density_rms 0.181 #===END data_vfir11-3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H21 Ir O10 Ru3' _chemical_formula_weight 1132.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ir' 'Ir' -1.4442 7.9887 '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' '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7805(9) _cell_length_b 10.9610(10) _cell_length_c 18.1569(16) _cell_angle_alpha 83.294(11) _cell_angle_beta 85.845(11) _cell_angle_gamma 69.536(10) _cell_volume 1810.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5000 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 25.85 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 'not mesuared' _exptl_crystal_density_diffrn 2.079 _exptl_crystal_density_method none _exptl_crystal_F_000 1076 _exptl_absorpt_coefficient_mu 4.949 _exptl_absorpt_correction_type 'numerical DIFABS' _exptl_absorpt_correction_T_min 0.170 _exptl_absorpt_correction_T_max 0.642 _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 'STOE-IPDS' _diffrn_measurement_method 'oscillation scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_interval_count ? _diffrn_reflns_number 14184 _diffrn_reflns_av_R_equivalents 0.0431 _diffrn_reflns_av_sigmaI/netI 0.0510 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 25.88 _reflns_number_total 6501 _reflns_number_gt 5168 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'IPDS (Stoe & Cie, 1995)' _computing_cell_refinement 'IPDS (Stoe & Cie, 1995)' _computing_data_reduction 'IPDS (Stoe & Cie, 1995)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Zortep (Zsolnai and Pritzkow, 1994)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^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 SHELXL _refine_ls_extinction_coef 0.00015(17) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6501 _refine_ls_number_parameters 474 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0469 _refine_ls_R_factor_gt 0.0349 _refine_ls_wR_factor_ref 0.0922 _refine_ls_wR_factor_gt 0.0890 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.76546(3) 0.63263(3) 0.340544(14) 0.03303(10) Uani 1 d . . . Ru1 Ru 0.50365(6) 0.59090(6) 0.31526(3) 0.03683(15) Uani 1 d . . . Ru2 Ru 0.51697(6) 0.83662(5) 0.30129(3) 0.03756(15) Uani 1 d . . . Ru3 Ru 0.75196(6) 0.49576(5) 0.23183(3) 0.03245(14) Uani 1 d . . . C1 C 0.8902(9) 0.7268(8) 0.3603(4) 0.0490(19) Uani 1 d . . . C2 C 0.7593(9) 0.5701(9) 0.4423(5) 0.050(2) Uani 1 d . . . C3 C 0.4194(11) 0.6462(10) 0.4091(5) 0.063(2) Uani 1 d . . . C4 C 0.3160(9) 0.6181(9) 0.2781(5) 0.051(2) Uani 1 d . . . C5 C 0.5309(9) 0.4116(9) 0.3492(5) 0.053(2) Uani 1 d . . . C6 C 0.5283(10) 0.8654(9) 0.4014(5) 0.060(2) Uani 1 d . . . C7 C 0.5321(10) 1.0034(9) 0.2664(6) 0.062(2) Uani 1 d . . . C8 C 0.3095(9) 0.9087(8) 0.2940(5) 0.0490(19) Uani 1 d . . . C9 C 0.7681(9) 0.3179(8) 0.2501(5) 0.051(2) Uani 1 d . . . C10 C 0.7847(9) 0.4592(8) 0.1320(4) 0.0476(19) Uani 1 d . . . C11 C 0.9332(7) 0.4676(6) 0.3032(4) 0.0328(15) Uani 1 d . . . C12 C 0.9874(7) 0.4851(7) 0.2296(4) 0.0341(15) Uani 1 d . . . H12 H 0.962(8) 0.584(8) 0.213(4) 0.05(2) Uiso 1 d . . . C13 C 1.0065(8) 0.3508(7) 0.3558(4) 0.0393(17) Uani 1 d . . . C14 C 1.1586(8) 0.3110(8) 0.3595(4) 0.0441(18) Uani 1 d . . . H14 H 1.2103 0.3562 0.3298 0.066 Uiso 1 calc R . . C15 C 1.2322(10) 0.2028(9) 0.4082(5) 0.058(2) Uani 1 d . . . H15 H 1.3331 0.1760 0.4112 0.086 Uiso 1 calc R . . C16 C 1.1552(11) 0.1366(9) 0.4514(5) 0.064(3) Uani 1 d . . . H16 H 1.2046 0.0643 0.4835 0.096 Uiso 1 calc R . . C17 C 1.0066(11) 0.1751(9) 0.4482(5) 0.063(2) Uani 1 d . . . H17 H 0.9556 0.1290 0.4776 0.094 Uiso 1 calc R . . C18 C 0.9311(9) 0.2849(8) 0.4000(5) 0.050(2) Uani 1 d . . . H18 H 0.8299 0.3124 0.3984 0.075 Uiso 1 calc R . . C19 C 1.0997(7) 0.3847(7) 0.1869(4) 0.0360(16) Uani 1 d . . . C20 C 1.1208(8) 0.2536(7) 0.1937(4) 0.0423(17) Uani 1 d . . . H20 H 1.0644 0.2210 0.2285 0.064 Uiso 1 calc R . . C21 C 1.2234(9) 0.1688(8) 0.1501(5) 0.053(2) Uani 1 d . . . H21 H 1.2353 0.0803 0.1553 0.079 Uiso 1 calc R . . C22 C 1.3090(10) 0.2165(8) 0.0986(5) 0.059(2) Uani 1 d . . . H22 H 1.3781 0.1602 0.0687 0.089 Uiso 1 calc R . . C23 C 1.2913(10) 0.3447(9) 0.0921(5) 0.064(3) Uani 1 d . . . H23 H 1.3515 0.3757 0.0590 0.097 Uiso 1 calc R . . C24 C 1.1848(9) 0.4316(7) 0.1340(4) 0.0473(19) Uani 1 d . . . H24 H 1.1704 0.5205 0.1268 0.071 Uiso 1 calc R . . C25 C 0.6990(7) 0.7169(7) 0.2287(4) 0.0346(15) Uani 1 d . . . C26 C 0.5707(7) 0.6901(7) 0.2146(4) 0.0359(15) Uani 1 d . . . C27 C 0.7837(8) 0.7827(7) 0.1757(4) 0.0406(17) Uani 1 d . . . C28 C 0.8447(9) 0.8680(8) 0.1980(5) 0.054(2) Uani 1 d . . . H28 H 0.8253 0.8907 0.2464 0.081 Uiso 1 calc R . . C29 C 0.9325(11) 0.9213(11) 0.1526(7) 0.073(3) Uani 1 d . . . H29 H 0.9682 0.9810 0.1694 0.109 Uiso 1 calc R . . C30 C 0.9666(11) 0.8837(13) 0.0811(7) 0.087(4) Uani 1 d . . . H30 H 1.0305 0.9142 0.0504 0.131 Uiso 1 calc R . . C31 C 0.9054(12) 0.8012(11) 0.0557(6) 0.075(3) Uani 1 d . . . H31 H 0.9253 0.7785 0.0073 0.112 Uiso 1 calc R . . C32 C 0.8135(8) 0.7517(8) 0.1029(5) 0.050(2) Uani 1 d . . . H32 H 0.7716 0.6971 0.0852 0.075 Uiso 1 calc R . . C33 C 0.4902(7) 0.7290(7) 0.1433(4) 0.0367(16) Uani 1 d . . . C34 C 0.4472(8) 0.6368(7) 0.1119(4) 0.0414(17) Uani 1 d . . . H34 H 0.4681 0.5529 0.1359 0.062 Uiso 1 calc R . . C35 C 0.3748(9) 0.6692(9) 0.0464(5) 0.054(2) Uani 1 d . . . H35 H 0.3453 0.6080 0.0269 0.080 Uiso 1 calc R . . C36 C 0.3457(9) 0.7931(9) 0.0093(4) 0.052(2) Uani 1 d . . . H36 H 0.2987 0.8149 -0.0356 0.078 Uiso 1 calc R . . C37 C 0.3869(8) 0.8821(7) 0.0395(4) 0.0469(19) Uani 1 d . . . H37 H 0.3677 0.9652 0.0147 0.070 Uiso 1 calc R . . C38 C 0.4569(8) 0.8520(7) 0.1063(4) 0.0420(17) Uani 1 d . . . H38 H 0.4816 0.9156 0.1263 0.063 Uiso 1 calc R . . O1 O 0.9680(9) 0.7734(9) 0.3745(4) 0.088(2) Uani 1 d . . . O2 O 0.7535(9) 0.5355(7) 0.5031(3) 0.076(2) Uani 1 d . . . O3 O 0.3695(10) 0.6762(10) 0.4655(4) 0.099(3) Uani 1 d . . . O4 O 0.2046(7) 0.6382(8) 0.2571(4) 0.079(2) Uani 1 d . . . O5 O 0.5356(8) 0.3083(7) 0.3725(5) 0.078(2) Uani 1 d . . . O6 O 0.5252(9) 0.8876(7) 0.4608(4) 0.088(3) Uani 1 d . . . O7 O 0.5354(9) 1.1035(7) 0.2481(6) 0.099(3) Uani 1 d . . . O8 O 0.1867(7) 0.9482(7) 0.2920(4) 0.077(2) Uani 1 d . . . O9 O 0.7789(8) 0.2134(6) 0.2561(5) 0.075(2) Uani 1 d . . . O10 O 0.8132(8) 0.4309(7) 0.0720(3) 0.075(2) Uani 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 Ir1 0.03089(14) 0.03857(15) 0.03118(15) -0.00709(10) 0.00073(10) -0.01311(11) Ru1 0.0318(3) 0.0457(3) 0.0363(3) -0.0058(2) 0.0048(2) -0.0180(2) Ru2 0.0321(3) 0.0392(3) 0.0412(3) -0.0118(2) 0.0007(2) -0.0099(2) Ru3 0.0288(3) 0.0365(3) 0.0332(3) -0.0073(2) 0.0008(2) -0.0119(2) C1 0.050(4) 0.060(5) 0.040(4) -0.007(4) 0.002(3) -0.022(4) C2 0.046(4) 0.064(5) 0.046(5) -0.013(4) 0.000(3) -0.023(4) C3 0.064(5) 0.083(6) 0.059(6) -0.011(5) 0.012(5) -0.046(5) C4 0.041(4) 0.061(5) 0.056(5) -0.008(4) 0.007(4) -0.024(4) C5 0.040(4) 0.061(5) 0.059(5) -0.006(4) 0.001(4) -0.019(4) C6 0.055(5) 0.053(5) 0.057(5) -0.016(4) -0.010(4) 0.005(4) C7 0.045(5) 0.050(5) 0.093(7) -0.018(5) 0.003(5) -0.016(4) C8 0.049(5) 0.049(4) 0.050(4) -0.001(4) 0.005(4) -0.020(4) C9 0.046(4) 0.049(5) 0.064(5) -0.021(4) 0.009(4) -0.019(4) C10 0.043(4) 0.051(4) 0.048(5) -0.007(4) -0.006(3) -0.015(4) C11 0.025(3) 0.037(3) 0.035(3) -0.009(3) -0.003(3) -0.006(3) C12 0.027(3) 0.036(3) 0.036(3) -0.002(3) -0.001(3) -0.008(3) C13 0.040(4) 0.043(4) 0.035(4) -0.003(3) -0.001(3) -0.013(3) C14 0.034(4) 0.052(4) 0.044(4) -0.002(3) -0.007(3) -0.011(3) C15 0.049(5) 0.059(5) 0.055(5) 0.002(4) -0.011(4) -0.006(4) C16 0.070(6) 0.052(5) 0.052(5) 0.008(4) -0.012(5) 0.000(5) C17 0.067(6) 0.060(5) 0.053(5) 0.014(4) 0.003(4) -0.019(5) C18 0.040(4) 0.059(5) 0.050(5) -0.001(4) -0.002(4) -0.018(4) C19 0.030(3) 0.037(3) 0.035(3) -0.003(3) 0.005(3) -0.005(3) C20 0.034(4) 0.044(4) 0.044(4) 0.000(3) 0.006(3) -0.010(3) C21 0.057(5) 0.044(4) 0.050(5) -0.006(4) 0.011(4) -0.011(4) C22 0.056(5) 0.049(5) 0.060(5) -0.010(4) 0.021(4) -0.005(4) C23 0.061(5) 0.062(5) 0.064(6) -0.001(4) 0.027(5) -0.021(5) C24 0.050(4) 0.037(4) 0.048(4) -0.005(3) 0.012(4) -0.010(3) C25 0.032(3) 0.041(3) 0.030(3) -0.003(3) 0.003(3) -0.012(3) C26 0.030(3) 0.036(3) 0.039(4) -0.007(3) 0.004(3) -0.008(3) C27 0.033(4) 0.042(4) 0.045(4) 0.007(3) 0.001(3) -0.014(3) C28 0.047(4) 0.054(5) 0.063(5) 0.006(4) -0.002(4) -0.024(4) C29 0.053(5) 0.080(7) 0.089(8) 0.024(6) -0.006(5) -0.037(5) C30 0.046(5) 0.109(9) 0.093(9) 0.046(7) 0.007(5) -0.029(6) C31 0.066(6) 0.082(7) 0.056(6) 0.019(5) 0.016(5) -0.011(6) C32 0.036(4) 0.055(4) 0.050(4) 0.002(4) 0.007(3) -0.009(4) C33 0.026(3) 0.040(4) 0.039(4) -0.006(3) 0.002(3) -0.006(3) C34 0.044(4) 0.045(4) 0.040(4) -0.006(3) 0.001(3) -0.021(3) C35 0.052(5) 0.064(5) 0.051(5) -0.010(4) -0.008(4) -0.023(4) C36 0.042(4) 0.067(5) 0.038(4) -0.002(4) -0.008(3) -0.007(4) C37 0.044(4) 0.043(4) 0.045(4) 0.002(3) 0.000(3) -0.006(3) C38 0.031(3) 0.041(4) 0.052(4) -0.007(3) 0.003(3) -0.009(3) O1 0.101(6) 0.129(7) 0.074(5) -0.018(5) -0.007(4) -0.088(6) O2 0.109(6) 0.090(5) 0.033(3) 0.000(3) 0.003(3) -0.043(4) O3 0.117(7) 0.146(8) 0.058(4) -0.046(5) 0.048(4) -0.073(6) O4 0.044(4) 0.108(6) 0.095(5) -0.011(4) -0.009(3) -0.039(4) O5 0.078(5) 0.057(4) 0.100(6) 0.008(4) 0.018(4) -0.034(4) O6 0.101(6) 0.082(5) 0.064(4) -0.032(4) -0.024(4) 0.004(4) O7 0.088(6) 0.047(4) 0.168(9) -0.004(5) -0.012(6) -0.032(4) O8 0.037(3) 0.082(5) 0.100(5) 0.001(4) 0.000(3) -0.010(3) O9 0.080(5) 0.042(3) 0.111(6) -0.020(3) 0.021(4) -0.033(3) O10 0.079(4) 0.102(5) 0.045(3) -0.034(4) -0.001(3) -0.022(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 C2 1.899(9) . ? Ir1 C1 1.927(9) . ? Ir1 C11 2.115(6) . yes Ir1 C25 2.176(7) . yes Ir1 Ru3 2.6518(6) . yes Ir1 Ru2 2.7373(7) . yes Ir1 Ru1 2.8311(7) . yes Ru1 C3 1.908(10) . ? Ru1 C4 1.913(8) . ? Ru1 C5 1.921(10) . ? Ru1 C26 2.194(7) . yes Ru1 Ru3 2.7101(8) . yes Ru1 Ru2 2.7233(9) . yes Ru2 C6 1.897(9) . ? Ru2 C8 1.911(8) . ? Ru2 C7 1.916(10) . ? Ru2 C25 2.250(6) . yes Ru2 C26 2.283(6) . yes Ru3 C10 1.882(8) . ? Ru3 C9 1.891(9) . ? Ru3 C11 2.185(6) . yes Ru3 C26 2.250(6) . yes Ru3 C12 2.262(7) . yes Ru3 C25 2.290(7) . yes C1 O1 1.112(11) . ? C2 O2 1.128(10) . ? C3 O3 1.135(11) . ? C4 O4 1.120(10) . ? C5 O5 1.147(11) . ? C6 O6 1.129(10) . ? C7 O7 1.119(12) . ? C8 O8 1.127(10) . ? C9 O9 1.106(10) . ? C10 O10 1.157(9) . ? C11 C12 1.419(10) . yes C11 C13 1.495(10) . ? C12 C19 1.499(8) . ? C12 H12 1.03(8) . yes C13 C18 1.365(12) . ? C13 C14 1.400(10) . ? C14 C15 1.399(11) . ? C14 H14 0.9300 . ? C15 C16 1.369(14) . ? C15 H15 0.9300 . ? C16 C17 1.368(14) . ? C16 H16 0.9300 . ? C17 C18 1.408(12) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.371(11) . ? C19 C24 1.395(11) . ? C20 C21 1.379(10) . ? C20 H20 0.9300 . ? C21 C22 1.389(13) . ? C21 H21 0.9300 . ? C22 C23 1.347(13) . ? C22 H22 0.9300 . ? C23 C24 1.390(11) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26 1.431(10) . yes C25 C27 1.506(11) . ? C26 C33 1.503(9) . ? C27 C28 1.381(12) . ? C27 C32 1.388(11) . ? C28 C29 1.376(14) . ? C28 H28 0.9300 . ? C29 C30 1.390(17) . ? C29 H29 0.9300 . ? C30 C31 1.380(18) . ? C30 H30 0.9300 . ? C31 C32 1.400(14) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C33 C38 1.375(11) . ? C33 C34 1.411(10) . ? C34 C35 1.375(11) . ? C34 H34 0.9300 . ? C35 C36 1.386(13) . ? C35 H35 0.9300 . ? C36 C37 1.359(12) . ? C36 H36 0.9300 . ? C37 C38 1.385(11) . ? C37 H37 0.9300 . ? C38 H38 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 C2 Ir1 C1 91.2(4) . . ? C2 Ir1 C11 98.3(3) . . ? C1 Ir1 C11 96.5(3) . . ? C2 Ir1 C25 161.9(3) . . ? C1 Ir1 C25 101.2(3) . . ? C11 Ir1 C25 93.4(2) . . ? C2 Ir1 Ru3 122.8(3) . . ? C1 Ir1 Ru3 134.6(2) . . ? C11 Ir1 Ru3 53.12(17) . . ? C25 Ir1 Ru3 55.57(18) . . ? C2 Ir1 Ru2 112.0(2) . . ? C1 Ir1 Ru2 100.4(2) . . ? C11 Ir1 Ru2 144.62(17) . . ? C25 Ir1 Ru2 53.02(16) . . ? Ru3 Ir1 Ru2 93.88(2) . . ? C2 Ir1 Ru1 91.7(3) . . ? C1 Ir1 Ru1 158.1(2) . . ? C11 Ir1 Ru1 104.51(18) . . ? C25 Ir1 Ru1 71.96(19) . . ? Ru3 Ir1 Ru1 59.137(19) . . ? Ru2 Ir1 Ru1 58.529(19) . . ? C3 Ru1 C4 91.7(4) . . ? C3 Ru1 C5 91.4(4) . . ? C4 Ru1 C5 91.9(4) . . ? C3 Ru1 C26 133.7(4) . . ? C4 Ru1 C26 92.9(3) . . ? C5 Ru1 C26 134.4(3) . . ? C3 Ru1 Ru3 146.8(3) . . ? C4 Ru1 Ru3 121.5(2) . . ? C5 Ru1 Ru3 86.2(3) . . ? C26 Ru1 Ru3 53.36(16) . . ? C3 Ru1 Ru2 80.1(3) . . ? C4 Ru1 Ru2 103.0(3) . . ? C5 Ru1 Ru2 163.0(3) . . ? C26 Ru1 Ru2 54.05(17) . . ? Ru3 Ru1 Ru2 92.90(3) . . ? C3 Ru1 Ir1 92.4(3) . . ? C4 Ru1 Ir1 160.5(3) . . ? C5 Ru1 Ir1 107.1(2) . . ? C26 Ru1 Ir1 70.63(18) . . ? Ru3 Ru1 Ir1 57.132(18) . . ? Ru2 Ru1 Ir1 59.01(2) . . ? C6 Ru2 C8 98.1(4) . . ? C6 Ru2 C7 91.4(4) . . ? C8 Ru2 C7 90.4(4) . . ? C6 Ru2 C25 127.0(3) . . ? C8 Ru2 C25 133.8(3) . . ? C7 Ru2 C25 96.8(3) . . ? C6 Ru2 C26 147.5(3) . . ? C8 Ru2 C26 99.7(3) . . ? C7 Ru2 C26 115.3(4) . . ? C25 Ru2 C26 36.8(3) . . ? C6 Ru2 Ru1 102.3(3) . . ? C8 Ru2 Ru1 89.9(3) . . ? C7 Ru2 Ru1 166.1(3) . . ? C25 Ru2 Ru1 73.20(19) . . ? C26 Ru2 Ru1 51.06(19) . . ? C6 Ru2 Ir1 79.8(2) . . ? C8 Ru2 Ir1 150.7(3) . . ? C7 Ru2 Ir1 118.8(3) . . ? C25 Ru2 Ir1 50.60(17) . . ? C26 Ru2 Ir1 71.35(17) . . ? Ru1 Ru2 Ir1 62.458(19) . . ? C10 Ru3 C9 83.9(4) . . ? C10 Ru3 C11 121.3(3) . . ? C9 Ru3 C11 92.3(3) . . ? C10 Ru3 C26 97.9(3) . . ? C9 Ru3 C26 136.8(3) . . ? C11 Ru3 C26 121.5(2) . . ? C10 Ru3 C12 86.7(3) . . ? C9 Ru3 C12 102.7(3) . . ? C11 Ru3 C12 37.2(2) . . ? C26 Ru3 C12 120.5(3) . . ? C10 Ru3 C25 105.2(3) . . ? C9 Ru3 C25 168.7(3) . . ? C11 Ru3 C25 88.5(2) . . ? C26 Ru3 C25 36.7(3) . . ? C12 Ru3 C25 84.7(2) . . ? C10 Ru3 Ir1 151.1(3) . . ? C9 Ru3 Ir1 121.5(3) . . ? C11 Ru3 Ir1 50.74(15) . . ? C26 Ru3 Ir1 73.52(17) . . ? C12 Ru3 Ir1 75.08(17) . . ? C25 Ru3 Ir1 51.63(16) . . ? C10 Ru3 Ru1 132.1(2) . . ? C9 Ru3 Ru1 96.1(3) . . ? C11 Ru3 Ru1 106.54(17) . . ? C26 Ru3 Ru1 51.49(19) . . ? C12 Ru3 Ru1 138.68(17) . . ? C25 Ru3 Ru1 72.89(17) . . ? Ir1 Ru3 Ru1 63.731(19) . . ? O1 C1 Ir1 175.1(8) . . ? O2 C2 Ir1 178.5(8) . . ? O3 C3 Ru1 178.4(10) . . ? O4 C4 Ru1 177.7(8) . . ? O5 C5 Ru1 174.1(8) . . ? O6 C6 Ru2 175.3(8) . . ? O7 C7 Ru2 176.7(9) . . ? O8 C8 Ru2 177.4(8) . . ? O9 C9 Ru3 175.6(9) . . ? O10 C10 Ru3 175.7(7) . . ? C12 C11 C13 122.6(5) . . yes C12 C11 Ir1 115.4(5) . . ? C13 C11 Ir1 121.1(5) . . ? C12 C11 Ru3 74.4(4) . . ? C13 C11 Ru3 127.6(5) . . ? Ir1 C11 Ru3 76.14(19) . . ? C11 C12 C19 127.5(6) . . yes C11 C12 Ru3 68.5(4) . . ? C19 C12 Ru3 119.0(5) . . ? C11 C12 H12 110(4) . . ? C19 C12 H12 121(4) . . ? Ru3 C12 H12 94(4) . . ? C18 C13 C14 119.9(7) . . ? C18 C13 C11 122.7(7) . . ? C14 C13 C11 117.4(7) . . ? C15 C14 C13 119.6(8) . . ? C15 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? C16 C15 C14 119.7(8) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C17 C16 C15 121.0(8) . . ? C17 C16 H16 119.5 . . ? C15 C16 H16 119.5 . . ? C16 C17 C18 119.7(10) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C13 C18 C17 120.0(8) . . ? C13 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? C20 C19 C24 118.2(6) . . ? C20 C19 C12 125.5(7) . . ? C24 C19 C12 116.2(6) . . ? C19 C20 C21 121.6(8) . . ? C19 C20 H20 119.2 . . ? C21 C20 H20 119.2 . . ? C20 C21 C22 119.6(8) . . ? C20 C21 H21 120.2 . . ? C22 C21 H21 120.2 . . ? C23 C22 C21 119.6(7) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C22 C23 C24 121.3(9) . . ? C22 C23 H23 119.4 . . ? C24 C23 H23 119.4 . . ? C23 C24 C19 119.7(8) . . ? C23 C24 H24 120.1 . . ? C19 C24 H24 120.1 . . ? C26 C25 C27 127.9(6) . . yes C26 C25 Ir1 108.0(5) . . ? C27 C25 Ir1 124.0(5) . . ? C26 C25 Ru2 72.9(4) . . ? C27 C25 Ru2 120.1(5) . . ? Ir1 C25 Ru2 76.4(2) . . ? C26 C25 Ru3 70.1(4) . . ? C27 C25 Ru3 119.5(4) . . ? Ir1 C25 Ru3 72.8(2) . . ? Ru2 C25 Ru3 120.3(3) . . ? C25 C26 C33 125.5(7) . . yes C25 C26 Ru1 109.3(5) . . ? C33 C26 Ru1 125.1(5) . . ? C25 C26 Ru3 73.1(4) . . ? C33 C26 Ru3 120.3(4) . . ? Ru1 C26 Ru3 75.2(2) . . ? C25 C26 Ru2 70.3(4) . . ? C33 C26 Ru2 119.0(4) . . ? Ru1 C26 Ru2 74.9(2) . . ? Ru3 C26 Ru2 120.6(3) . . ? C28 C27 C32 116.7(8) . . ? C28 C27 C25 122.3(7) . . ? C32 C27 C25 120.8(7) . . ? C29 C28 C27 123.7(9) . . ? C29 C28 H28 118.2 . . ? C27 C28 H28 118.2 . . ? C28 C29 C30 118.5(11) . . ? C28 C29 H29 120.8 . . ? C30 C29 H29 120.8 . . ? C31 C30 C29 119.9(11) . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C31 C32 119.8(10) . . ? C30 C31 H31 120.1 . . ? C32 C31 H31 120.1 . . ? C27 C32 C31 121.2(9) . . ? C27 C32 H32 119.4 . . ? C31 C32 H32 119.4 . . ? C38 C33 C34 117.7(7) . . ? C38 C33 C26 122.6(7) . . ? C34 C33 C26 119.7(7) . . ? C35 C34 C33 121.0(7) . . ? C35 C34 H34 119.5 . . ? C33 C34 H34 119.5 . . ? C34 C35 C36 120.1(8) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C37 C36 C35 119.0(7) . . ? C37 C36 H36 120.5 . . ? C35 C36 H36 120.5 . . ? C36 C37 C38 121.6(7) . . ? C36 C37 H37 119.2 . . ? C38 C37 H37 119.2 . . ? C33 C38 C37 120.5(7) . . ? C33 C38 H38 119.7 . . ? C37 C38 H38 119.7 . . ? 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 C2 Ir1 Ru1 C3 38.0(4) . . . . ? C1 Ir1 Ru1 C3 -59.4(7) . . . . ? C11 Ir1 Ru1 C3 137.1(4) . . . . ? C25 Ir1 Ru1 C3 -134.1(4) . . . . ? Ru3 Ir1 Ru1 C3 165.8(3) . . . . ? Ru2 Ir1 Ru1 C3 -76.9(3) . . . . ? C2 Ir1 Ru1 C4 139.9(8) . . . . ? C1 Ir1 Ru1 C4 42.5(10) . . . . ? C11 Ir1 Ru1 C4 -121.1(8) . . . . ? C25 Ir1 Ru1 C4 -32.2(7) . . . . ? Ru3 Ir1 Ru1 C4 -92.4(7) . . . . ? Ru2 Ir1 Ru1 C4 24.9(7) . . . . ? C2 Ir1 Ru1 C5 -54.2(4) . . . . ? C1 Ir1 Ru1 C5 -151.6(7) . . . . ? C11 Ir1 Ru1 C5 44.9(3) . . . . ? C25 Ir1 Ru1 C5 133.7(3) . . . . ? Ru3 Ir1 Ru1 C5 73.6(3) . . . . ? Ru2 Ir1 Ru1 C5 -169.1(3) . . . . ? C2 Ir1 Ru1 C26 174.0(3) . . . . ? C1 Ir1 Ru1 C26 76.6(7) . . . . ? C11 Ir1 Ru1 C26 -87.0(3) . . . . ? C25 Ir1 Ru1 C26 1.9(2) . . . . yes Ru3 Ir1 Ru1 C26 -58.26(17) . . . . ? Ru2 Ir1 Ru1 C26 59.01(17) . . . . ? C2 Ir1 Ru1 Ru3 -127.8(2) . . . . ? C1 Ir1 Ru1 Ru3 134.8(6) . . . . ? C11 Ir1 Ru1 Ru3 -28.7(2) . . . . ? C25 Ir1 Ru1 Ru3 60.12(17) . . . . ? Ru2 Ir1 Ru1 Ru3 117.27(3) . . . . ? C2 Ir1 Ru1 Ru2 114.9(2) . . . . ? C1 Ir1 Ru1 Ru2 17.5(6) . . . . ? C11 Ir1 Ru1 Ru2 -146.0(2) . . . . ? C25 Ir1 Ru1 Ru2 -57.15(17) . . . . ? Ru3 Ir1 Ru1 Ru2 -117.27(3) . . . . ? C3 Ru1 Ru2 C6 27.4(4) . . . . ? C4 Ru1 Ru2 C6 116.8(4) . . . . ? C5 Ru1 Ru2 C6 -33.5(9) . . . . ? C26 Ru1 Ru2 C6 -159.1(3) . . . . ? Ru3 Ru1 Ru2 C6 -119.9(3) . . . . ? Ir1 Ru1 Ru2 C6 -71.5(3) . . . . ? C3 Ru1 Ru2 C8 -70.9(4) . . . . ? C4 Ru1 Ru2 C8 18.5(4) . . . . ? C5 Ru1 Ru2 C8 -131.8(9) . . . . ? C26 Ru1 Ru2 C8 102.6(3) . . . . ? Ru3 Ru1 Ru2 C8 141.8(2) . . . . ? Ir1 Ru1 Ru2 C8 -169.8(2) . . . . ? C3 Ru1 Ru2 C7 -162.2(11) . . . . ? C4 Ru1 Ru2 C7 -72.7(11) . . . . ? C5 Ru1 Ru2 C7 136.9(14) . . . . ? C26 Ru1 Ru2 C7 11.4(11) . . . . ? Ru3 Ru1 Ru2 C7 50.6(11) . . . . ? Ir1 Ru1 Ru2 C7 98.9(11) . . . . ? C3 Ru1 Ru2 C25 152.7(4) . . . . ? C4 Ru1 Ru2 C25 -117.9(3) . . . . ? C5 Ru1 Ru2 C25 91.8(9) . . . . ? C26 Ru1 Ru2 C25 -33.8(3) . . . . ? Ru3 Ru1 Ru2 C25 5.44(17) . . . . ? Ir1 Ru1 Ru2 C25 53.82(17) . . . . ? C3 Ru1 Ru2 C26 -173.5(4) . . . . ? C4 Ru1 Ru2 C26 -84.1(3) . . . . ? C5 Ru1 Ru2 C26 125.5(9) . . . . ? Ru3 Ru1 Ru2 C26 39.2(2) . . . . ? Ir1 Ru1 Ru2 C26 87.6(2) . . . . ? C3 Ru1 Ru2 Ir1 98.9(3) . . . . ? C4 Ru1 Ru2 Ir1 -171.7(3) . . . . ? C5 Ru1 Ru2 Ir1 38.0(9) . . . . ? C26 Ru1 Ru2 Ir1 -87.6(2) . . . . ? Ru3 Ru1 Ru2 Ir1 -48.374(19) . . . . ? C2 Ir1 Ru2 C6 31.8(4) . . . . ? C1 Ir1 Ru2 C6 -63.7(4) . . . . ? C11 Ir1 Ru2 C6 179.0(5) . . . . ? C25 Ir1 Ru2 C6 -159.9(4) . . . . ? Ru3 Ir1 Ru2 C6 159.6(3) . . . . ? Ru1 Ir1 Ru2 C6 109.7(3) . . . . ? C2 Ir1 Ru2 C8 -56.7(6) . . . . ? C1 Ir1 Ru2 C8 -152.2(6) . . . . ? C11 Ir1 Ru2 C8 90.4(6) . . . . ? C25 Ir1 Ru2 C8 111.6(6) . . . . ? Ru3 Ir1 Ru2 C8 71.1(5) . . . . ? Ru1 Ir1 Ru2 C8 21.2(5) . . . . ? C2 Ir1 Ru2 C7 117.8(4) . . . . ? C1 Ir1 Ru2 C7 22.3(4) . . . . ? C11 Ir1 Ru2 C7 -95.0(5) . . . . ? C25 Ir1 Ru2 C7 -73.9(4) . . . . ? Ru3 Ir1 Ru2 C7 -114.4(3) . . . . ? Ru1 Ir1 Ru2 C7 -164.3(3) . . . . ? C2 Ir1 Ru2 C25 -168.3(4) . . . . ? C1 Ir1 Ru2 C25 96.2(3) . . . . ? C11 Ir1 Ru2 C25 -21.1(4) . . . . ? Ru3 Ir1 Ru2 C25 -40.5(2) . . . . ? Ru1 Ir1 Ru2 C25 -90.4(2) . . . . ? C2 Ir1 Ru2 C26 -133.0(3) . . . . ? C1 Ir1 Ru2 C26 131.5(3) . . . . ? C11 Ir1 Ru2 C26 14.1(4) . . . . ? C25 Ir1 Ru2 C26 35.3(3) . . . . ? Ru3 Ir1 Ru2 C26 -5.2(2) . . . . ? Ru1 Ir1 Ru2 C26 -55.1(2) . . . . ? C2 Ir1 Ru2 Ru1 -77.9(3) . . . . ? C1 Ir1 Ru2 Ru1 -173.4(2) . . . . ? C11 Ir1 Ru2 Ru1 69.2(3) . . . . ? C25 Ir1 Ru2 Ru1 90.4(2) . . . . ? Ru3 Ir1 Ru2 Ru1 49.88(2) . . . . ? C2 Ir1 Ru3 C10 -159.3(5) . . . . ? C1 Ir1 Ru3 C10 -27.4(6) . . . . ? C11 Ir1 Ru3 C10 -84.8(5) . . . . ? C25 Ir1 Ru3 C10 42.4(5) . . . . ? Ru2 Ir1 Ru3 C10 81.3(5) . . . . ? Ru1 Ir1 Ru3 C10 130.8(5) . . . . ? C2 Ir1 Ru3 C9 -10.7(4) . . . . ? C1 Ir1 Ru3 C9 121.2(4) . . . . ? C11 Ir1 Ru3 C9 63.8(4) . . . . ? C25 Ir1 Ru3 C9 -169.0(4) . . . . ? Ru2 Ir1 Ru3 C9 -130.1(3) . . . . ? Ru1 Ir1 Ru3 C9 -80.6(3) . . . . ? C2 Ir1 Ru3 C11 -74.5(4) . . . . ? C1 Ir1 Ru3 C11 57.4(4) . . . . ? C25 Ir1 Ru3 C11 127.2(3) . . . . ? Ru2 Ir1 Ru3 C11 166.1(3) . . . . ? Ru1 Ir1 Ru3 C11 -144.4(3) . . . . ? C2 Ir1 Ru3 C26 124.6(3) . . . . ? C1 Ir1 Ru3 C26 -103.5(4) . . . . ? C11 Ir1 Ru3 C26 -160.9(3) . . . . ? C25 Ir1 Ru3 C26 -33.7(3) . . . . ? Ru2 Ir1 Ru3 C26 5.2(2) . . . . ? Ru1 Ir1 Ru3 C26 54.7(2) . . . . ? C2 Ir1 Ru3 C12 -106.6(3) . . . . ? C1 Ir1 Ru3 C12 25.3(4) . . . . ? C11 Ir1 Ru3 C12 -32.1(3) . . . . yes C25 Ir1 Ru3 C12 95.1(3) . . . . ? Ru2 Ir1 Ru3 C12 134.03(19) . . . . ? Ru1 Ir1 Ru3 C12 -176.52(19) . . . . ? C2 Ir1 Ru3 C25 158.4(4) . . . . ? C1 Ir1 Ru3 C25 -69.8(4) . . . . ? C11 Ir1 Ru3 C25 -127.2(3) . . . . ? Ru2 Ir1 Ru3 C25 39.0(2) . . . . ? Ru1 Ir1 Ru3 C25 88.4(2) . . . . ? C2 Ir1 Ru3 Ru1 70.0(3) . . . . ? C1 Ir1 Ru3 Ru1 -158.2(3) . . . . ? C11 Ir1 Ru3 Ru1 144.4(3) . . . . ? C25 Ir1 Ru3 Ru1 -88.4(2) . . . . ? Ru2 Ir1 Ru3 Ru1 -49.45(2) . . . . ? C3 Ru1 Ru3 C10 -177.0(7) . . . . ? C4 Ru1 Ru3 C10 6.5(5) . . . . ? C5 Ru1 Ru3 C10 96.4(4) . . . . ? C26 Ru1 Ru3 C10 -61.0(4) . . . . ? Ru2 Ru1 Ru3 C10 -100.7(4) . . . . ? Ir1 Ru1 Ru3 C10 -150.4(4) . . . . ? C3 Ru1 Ru3 C9 95.7(6) . . . . ? C4 Ru1 Ru3 C9 -80.9(4) . . . . ? C5 Ru1 Ru3 C9 9.0(4) . . . . ? C26 Ru1 Ru3 C9 -148.4(4) . . . . ? Ru2 Ru1 Ru3 C9 172.0(3) . . . . ? Ir1 Ru1 Ru3 C9 122.2(3) . . . . ? C3 Ru1 Ru3 C11 1.5(6) . . . . ? C4 Ru1 Ru3 C11 -175.1(4) . . . . ? C5 Ru1 Ru3 C11 -85.2(3) . . . . ? C26 Ru1 Ru3 C11 117.4(3) . . . . ? Ru2 Ru1 Ru3 C11 77.8(2) . . . . ? Ir1 Ru1 Ru3 C11 28.0(2) . . . . ? C3 Ru1 Ru3 C26 -115.9(6) . . . . ? C4 Ru1 Ru3 C26 67.6(4) . . . . ? C5 Ru1 Ru3 C26 157.4(3) . . . . ? Ru2 Ru1 Ru3 C26 -39.6(2) . . . . ? Ir1 Ru1 Ru3 C26 -89.3(2) . . . . ? C3 Ru1 Ru3 C12 -21.5(7) . . . . ? C4 Ru1 Ru3 C12 162.0(4) . . . . ? C5 Ru1 Ru3 C12 -108.1(4) . . . . ? C26 Ru1 Ru3 C12 94.4(4) . . . . ? Ru2 Ru1 Ru3 C12 54.8(3) . . . . ? Ir1 Ru1 Ru3 C12 5.1(3) . . . . ? C3 Ru1 Ru3 C25 -81.6(6) . . . . ? C4 Ru1 Ru3 C25 101.8(4) . . . . ? C5 Ru1 Ru3 C25 -168.3(3) . . . . ? C26 Ru1 Ru3 C25 34.3(3) . . . . ? Ru2 Ru1 Ru3 C25 -5.36(17) . . . . ? Ir1 Ru1 Ru3 C25 -55.08(17) . . . . ? C3 Ru1 Ru3 Ir1 -26.6(6) . . . . ? C4 Ru1 Ru3 Ir1 156.9(3) . . . . ? C5 Ru1 Ru3 Ir1 -113.2(3) . . . . ? C26 Ru1 Ru3 Ir1 89.3(2) . . . . ? Ru2 Ru1 Ru3 Ir1 49.73(2) . . . . ? C2 Ir1 C1 O1 48(9) . . . . ? C11 Ir1 C1 O1 -50(9) . . . . ? C25 Ir1 C1 O1 -145(9) . . . . ? Ru3 Ir1 C1 O1 -93(9) . . . . ? Ru2 Ir1 C1 O1 161(9) . . . . ? Ru1 Ir1 C1 O1 146(9) . . . . ? C1 Ir1 C2 O2 81(33) . . . . ? C11 Ir1 C2 O2 177(100) . . . . ? C25 Ir1 C2 O2 -53(33) . . . . ? Ru3 Ir1 C2 O2 -131(32) . . . . ? Ru2 Ir1 C2 O2 -21(33) . . . . ? Ru1 Ir1 C2 O2 -78(33) . . . . ? C4 Ru1 C3 O3 88(34) . . . . ? C5 Ru1 C3 O3 -4(34) . . . . ? C26 Ru1 C3 O3 -176(100) . . . . ? Ru3 Ru1 C3 O3 -89(34) . . . . ? Ru2 Ru1 C3 O3 -169(34) . . . . ? Ir1 Ru1 C3 O3 -111(34) . . . . ? C3 Ru1 C4 O4 52(22) . . . . ? C5 Ru1 C4 O4 143(22) . . . . ? C26 Ru1 C4 O4 -82(22) . . . . ? Ru3 Ru1 C4 O4 -130(22) . . . . ? Ru2 Ru1 C4 O4 -29(22) . . . . ? Ir1 Ru1 C4 O4 -50(22) . . . . ? C3 Ru1 C5 O5 41(8) . . . . ? C4 Ru1 C5 O5 -51(8) . . . . ? C26 Ru1 C5 O5 -147(8) . . . . ? Ru3 Ru1 C5 O5 -172(8) . . . . ? Ru2 Ru1 C5 O5 100(8) . . . . ? Ir1 Ru1 C5 O5 134(8) . . . . ? C8 Ru2 C6 O6 -10(12) . . . . ? C7 Ru2 C6 O6 80(12) . . . . ? C25 Ru2 C6 O6 180(100) . . . . ? C26 Ru2 C6 O6 -133(12) . . . . ? Ru1 Ru2 C6 O6 -102(12) . . . . ? Ir1 Ru2 C6 O6 -161(12) . . . . ? C6 Ru2 C7 O7 -56(17) . . . . ? C8 Ru2 C7 O7 42(17) . . . . ? C25 Ru2 C7 O7 176(17) . . . . ? C26 Ru2 C7 O7 143(17) . . . . ? Ru1 Ru2 C7 O7 133(16) . . . . ? Ir1 Ru2 C7 O7 -135(17) . . . . ? C6 Ru2 C8 O8 -54(18) . . . . ? C7 Ru2 C8 O8 -145(18) . . . . ? C25 Ru2 C8 O8 115(17) . . . . ? C26 Ru2 C8 O8 99(18) . . . . ? Ru1 Ru2 C8 O8 49(18) . . . . ? Ir1 Ru2 C8 O8 30(18) . . . . ? C10 Ru3 C9 O9 0(11) . . . . ? C11 Ru3 C9 O9 -122(11) . . . . ? C26 Ru3 C9 O9 95(11) . . . . ? C12 Ru3 C9 O9 -86(11) . . . . ? C25 Ru3 C9 O9 145(10) . . . . ? Ir1 Ru3 C9 O9 -166(10) . . . . ? Ru1 Ru3 C9 O9 132(11) . . . . ? C9 Ru3 C10 O10 -61(11) . . . . ? C11 Ru3 C10 O10 28(11) . . . . ? C26 Ru3 C10 O10 163(11) . . . . ? C12 Ru3 C10 O10 42(11) . . . . ? C25 Ru3 C10 O10 126(11) . . . . ? Ir1 Ru3 C10 O10 93(11) . . . . ? Ru1 Ru3 C10 O10 -153(11) . . . . ? C2 Ir1 C11 C12 -170.1(5) . . . . ? C1 Ir1 C11 C12 -77.9(6) . . . . ? C25 Ir1 C11 C12 23.7(5) . . . . ? Ru3 Ir1 C11 C12 64.9(5) . . . . ? Ru2 Ir1 C11 C12 40.5(7) . . . . ? Ru1 Ir1 C11 C12 95.9(5) . . . . ? C2 Ir1 C11 C13 -0.8(6) . . . . ? C1 Ir1 C11 C13 91.3(6) . . . . ? C25 Ir1 C11 C13 -167.0(6) . . . . ? Ru3 Ir1 C11 C13 -125.8(6) . . . . ? Ru2 Ir1 C11 C13 -150.2(4) . . . . ? Ru1 Ir1 C11 C13 -94.8(5) . . . . ? C2 Ir1 C11 Ru3 125.0(3) . . . . ? C1 Ir1 C11 Ru3 -142.8(3) . . . . ? C25 Ir1 C11 Ru3 -41.2(3) . . . . ? Ru2 Ir1 C11 Ru3 -24.4(4) . . . . ? Ru1 Ir1 C11 Ru3 31.0(2) . . . . ? C10 Ru3 C11 C12 23.8(5) . . . . ? C9 Ru3 C11 C12 108.1(4) . . . . ? C26 Ru3 C11 C12 -100.2(4) . . . . ? C25 Ru3 C11 C12 -83.1(4) . . . . ? Ir1 Ru3 C11 C12 -121.8(4) . . . . ? Ru1 Ru3 C11 C12 -154.8(3) . . . . ? C10 Ru3 C11 C13 -95.5(6) . . . . ? C9 Ru3 C11 C13 -11.2(6) . . . . ? C26 Ru3 C11 C13 140.4(5) . . . . ? C12 Ru3 C11 C13 -119.4(7) . . . . ? C25 Ru3 C11 C13 157.5(6) . . . . ? Ir1 Ru3 C11 C13 118.8(6) . . . . ? Ru1 Ru3 C11 C13 85.8(5) . . . . ? C10 Ru3 C11 Ir1 145.7(3) . . . . ? C9 Ru3 C11 Ir1 -130.1(3) . . . . ? C26 Ru3 C11 Ir1 21.6(3) . . . . ? C12 Ru3 C11 Ir1 121.8(4) . . . . ? C25 Ru3 C11 Ir1 38.7(2) . . . . ? Ru1 Ru3 C11 Ir1 -33.0(2) . . . . ? C13 C11 C12 C19 14.3(11) . . . . ? Ir1 C11 C12 C19 -176.6(6) . . . . ? Ru3 C11 C12 C19 -110.7(7) . . . . ? C13 C11 C12 Ru3 125.0(7) . . . . ? Ir1 C11 C12 Ru3 -65.9(3) . . . . ? C10 Ru3 C12 C11 -159.8(4) . . . . ? C9 Ru3 C12 C11 -76.7(5) . . . . ? C26 Ru3 C12 C11 103.1(4) . . . . ? C25 Ru3 C12 C11 94.6(4) . . . . ? Ir1 Ru3 C12 C11 42.9(3) . . . . ? Ru1 Ru3 C12 C11 38.2(5) . . . . ? C10 Ru3 C12 C19 -37.8(6) . . . . ? C9 Ru3 C12 C19 45.2(6) . . . . ? C11 Ru3 C12 C19 122.0(7) . . . . ? C26 Ru3 C12 C19 -135.0(5) . . . . ? C25 Ru3 C12 C19 -143.5(5) . . . . ? Ir1 Ru3 C12 C19 164.9(6) . . . . ? Ru1 Ru3 C12 C19 160.1(4) . . . . ? C12 C11 C13 C18 -136.1(8) . . . . ? Ir1 C11 C13 C18 55.4(9) . . . . ? Ru3 C11 C13 C18 -41.1(9) . . . . ? C12 C11 C13 C14 45.0(10) . . . . ? Ir1 C11 C13 C14 -123.5(6) . . . . ? Ru3 C11 C13 C14 140.0(6) . . . . ? C18 C13 C14 C15 0.6(11) . . . . ? C11 C13 C14 C15 179.6(7) . . . . ? C13 C14 C15 C16 0.3(12) . . . . ? C14 C15 C16 C17 -0.5(14) . . . . ? C15 C16 C17 C18 -0.3(15) . . . . ? C14 C13 C18 C17 -1.4(12) . . . . ? C11 C13 C18 C17 179.7(7) . . . . ? C16 C17 C18 C13 1.3(14) . . . . ? C11 C12 C19 C20 32.5(11) . . . . ? Ru3 C12 C19 C20 -51.5(9) . . . . ? C11 C12 C19 C24 -150.2(7) . . . . ? Ru3 C12 C19 C24 125.8(6) . . . . ? C24 C19 C20 C21 0.3(11) . . . . ? C12 C19 C20 C21 177.6(7) . . . . ? C19 C20 C21 C22 0.7(13) . . . . ? C20 C21 C22 C23 0.4(14) . . . . ? C21 C22 C23 C24 -2.6(16) . . . . ? C22 C23 C24 C19 3.7(15) . . . . ? C20 C19 C24 C23 -2.5(12) . . . . ? C12 C19 C24 C23 -180.0(8) . . . . ? C2 Ir1 C25 C26 -29.1(12) . . . . ? C1 Ir1 C25 C26 -161.3(5) . . . . ? C11 Ir1 C25 C26 101.3(4) . . . . ? Ru3 Ir1 C25 C26 61.6(4) . . . . ? Ru2 Ir1 C25 C26 -66.6(4) . . . . ? Ru1 Ir1 C25 C26 -2.8(4) . . . . ? C2 Ir1 C25 C27 154.8(9) . . . . ? C1 Ir1 C25 C27 22.6(6) . . . . ? C11 Ir1 C25 C27 -74.8(6) . . . . ? Ru3 Ir1 C25 C27 -114.5(6) . . . . ? Ru2 Ir1 C25 C27 117.3(6) . . . . ? Ru1 Ir1 C25 C27 -178.9(6) . . . . ? C2 Ir1 C25 Ru2 37.5(11) . . . . ? C1 Ir1 C25 Ru2 -94.7(3) . . . . ? C11 Ir1 C25 Ru2 167.9(2) . . . . ? Ru3 Ir1 C25 Ru2 128.2(3) . . . . ? Ru1 Ir1 C25 Ru2 63.76(13) . . . . ? C2 Ir1 C25 Ru3 -90.8(10) . . . . ? C1 Ir1 C25 Ru3 137.0(3) . . . . ? C11 Ir1 C25 Ru3 39.7(2) . . . . ? Ru2 Ir1 C25 Ru3 -128.2(3) . . . . ? Ru1 Ir1 C25 Ru3 -64.48(12) . . . . ? C6 Ru2 C25 C26 139.1(5) . . . . ? C8 Ru2 C25 C26 -26.9(6) . . . . ? C7 Ru2 C25 C26 -123.9(5) . . . . ? Ru1 Ru2 C25 C26 46.2(4) . . . . ? Ir1 Ru2 C25 C26 114.0(5) . . . . ? C6 Ru2 C25 C27 -96.6(6) . . . . ? C8 Ru2 C25 C27 97.5(6) . . . . ? C7 Ru2 C25 C27 0.4(6) . . . . ? C26 Ru2 C25 C27 124.3(7) . . . . ? Ru1 Ru2 C25 C27 170.5(5) . . . . ? Ir1 Ru2 C25 C27 -121.6(6) . . . . ? C6 Ru2 C25 Ir1 25.1(5) . . . . ? C8 Ru2 C25 Ir1 -140.9(4) . . . . ? C7 Ru2 C25 Ir1 122.0(3) . . . . ? C26 Ru2 C25 Ir1 -114.0(5) . . . . ? Ru1 Ru2 C25 Ir1 -67.85(15) . . . . ? C6 Ru2 C25 Ru3 85.4(5) . . . . ? C8 Ru2 C25 Ru3 -80.5(5) . . . . ? C7 Ru2 C25 Ru3 -177.6(4) . . . . ? C26 Ru2 C25 Ru3 -53.6(4) . . . . ? Ru1 Ru2 C25 Ru3 -7.5(2) . . . . ? Ir1 Ru2 C25 Ru3 60.4(2) . . . . ? C10 Ru3 C25 C26 82.6(5) . . . . ? C9 Ru3 C25 C26 -61.2(17) . . . . ? C11 Ru3 C25 C26 -155.2(4) . . . . ? C12 Ru3 C25 C26 167.7(4) . . . . ? Ir1 Ru3 C25 C26 -117.1(4) . . . . ? Ru1 Ru3 C25 C26 -47.4(4) . . . . ? C10 Ru3 C25 C27 -40.4(6) . . . . ? C9 Ru3 C25 C27 175.8(15) . . . . ? C11 Ru3 C25 C27 81.7(5) . . . . ? C26 Ru3 C25 C27 -123.0(7) . . . . ? C12 Ru3 C25 C27 44.7(5) . . . . ? Ir1 Ru3 C25 C27 119.8(6) . . . . ? Ru1 Ru3 C25 C27 -170.5(5) . . . . ? C10 Ru3 C25 Ir1 -160.2(3) . . . . ? C9 Ru3 C25 Ir1 56.0(16) . . . . ? C11 Ru3 C25 Ir1 -38.1(2) . . . . ? C26 Ru3 C25 Ir1 117.1(4) . . . . ? C12 Ru3 C25 Ir1 -75.2(2) . . . . ? Ru1 Ru3 C25 Ir1 69.70(13) . . . . ? C10 Ru3 C25 Ru2 137.6(4) . . . . ? C9 Ru3 C25 Ru2 -6.2(17) . . . . ? C11 Ru3 C25 Ru2 -100.3(3) . . . . ? C26 Ru3 C25 Ru2 54.9(4) . . . . ? C12 Ru3 C25 Ru2 -137.4(3) . . . . ? Ir1 Ru3 C25 Ru2 -62.2(3) . . . . ? Ru1 Ru3 C25 Ru2 7.5(2) . . . . ? C27 C25 C26 C33 -3.0(10) . . . . ? Ir1 C25 C26 C33 -178.9(5) . . . . ? Ru2 C25 C26 C33 112.1(6) . . . . ? Ru3 C25 C26 C33 -115.5(6) . . . . ? C27 C25 C26 Ru1 179.6(5) . . . . ? Ir1 C25 C26 Ru1 3.7(5) . . . . ? Ru2 C25 C26 Ru1 -65.3(3) . . . . ? Ru3 C25 C26 Ru1 67.1(3) . . . . ? C27 C25 C26 Ru3 112.5(7) . . . . ? Ir1 C25 C26 Ru3 -63.4(3) . . . . ? Ru2 C25 C26 Ru3 -132.3(2) . . . . ? C27 C25 C26 Ru2 -115.1(7) . . . . ? Ir1 C25 C26 Ru2 69.0(3) . . . . ? Ru3 C25 C26 Ru2 132.3(2) . . . . ? C3 Ru1 C26 C25 71.2(6) . . . . ? C4 Ru1 C26 C25 166.3(5) . . . . ? C5 Ru1 C26 C25 -98.1(6) . . . . ? Ru3 Ru1 C26 C25 -65.8(4) . . . . ? Ru2 Ru1 C26 C25 62.4(4) . . . . ? Ir1 Ru1 C26 C25 -2.9(4) . . . . ? C3 Ru1 C26 C33 -106.2(6) . . . . ? C4 Ru1 C26 C33 -11.1(6) . . . . ? C5 Ru1 C26 C33 84.4(6) . . . . ? Ru3 Ru1 C26 C33 116.8(6) . . . . ? Ru2 Ru1 C26 C33 -115.1(5) . . . . ? Ir1 Ru1 C26 C33 179.7(5) . . . . ? C3 Ru1 C26 Ru3 137.0(4) . . . . ? C4 Ru1 C26 Ru3 -127.9(3) . . . . ? C5 Ru1 C26 Ru3 -32.4(5) . . . . ? Ru2 Ru1 C26 Ru3 128.1(2) . . . . ? Ir1 Ru1 C26 Ru3 62.90(12) . . . . ? C3 Ru1 C26 Ru2 8.8(5) . . . . ? C4 Ru1 C26 Ru2 104.0(3) . . . . ? C5 Ru1 C26 Ru2 -160.5(4) . . . . ? Ru3 Ru1 C26 Ru2 -128.1(2) . . . . ? Ir1 Ru1 C26 Ru2 -65.22(12) . . . . ? C10 Ru3 C26 C25 -105.0(4) . . . . ? C9 Ru3 C26 C25 165.5(5) . . . . ? C11 Ru3 C26 C25 29.4(5) . . . . ? C12 Ru3 C26 C25 -14.2(5) . . . . ? Ir1 Ru3 C26 C25 46.7(3) . . . . ? Ru1 Ru3 C26 C25 115.9(4) . . . . ? C10 Ru3 C26 C33 16.8(6) . . . . ? C9 Ru3 C26 C33 -72.7(7) . . . . ? C11 Ru3 C26 C33 151.2(5) . . . . ? C12 Ru3 C26 C33 107.5(6) . . . . ? C25 Ru3 C26 C33 121.8(7) . . . . ? Ir1 Ru3 C26 C33 168.5(6) . . . . ? Ru1 Ru3 C26 C33 -122.3(6) . . . . ? C10 Ru3 C26 Ru1 139.1(3) . . . . ? C9 Ru3 C26 Ru1 49.6(5) . . . . ? C11 Ru3 C26 Ru1 -86.5(3) . . . . ? C12 Ru3 C26 Ru1 -130.2(2) . . . . ? C25 Ru3 C26 Ru1 -115.9(4) . . . . ? Ir1 Ru3 C26 Ru1 -69.24(13) . . . . ? C10 Ru3 C26 Ru2 -159.0(4) . . . . ? C9 Ru3 C26 Ru2 111.5(5) . . . . ? C11 Ru3 C26 Ru2 -24.6(5) . . . . ? C12 Ru3 C26 Ru2 -68.2(4) . . . . ? C25 Ru3 C26 Ru2 -54.0(4) . . . . ? Ir1 Ru3 C26 Ru2 -7.3(3) . . . . ? Ru1 Ru3 C26 Ru2 62.0(3) . . . . ? C6 Ru2 C26 C25 -76.8(8) . . . . ? C8 Ru2 C26 C25 160.7(4) . . . . ? C7 Ru2 C26 C25 65.6(5) . . . . ? Ru1 Ru2 C26 C25 -117.4(4) . . . . ? Ir1 Ru2 C26 C25 -48.1(4) . . . . ? C6 Ru2 C26 C33 162.7(7) . . . . ? C8 Ru2 C26 C33 40.2(6) . . . . ? C7 Ru2 C26 C33 -54.9(6) . . . . ? C25 Ru2 C26 C33 -120.5(7) . . . . ? Ru1 Ru2 C26 C33 122.1(6) . . . . ? Ir1 Ru2 C26 C33 -168.7(6) . . . . ? C6 Ru2 C26 Ru1 40.6(7) . . . . ? C8 Ru2 C26 Ru1 -81.9(3) . . . . ? C7 Ru2 C26 Ru1 -177.0(3) . . . . ? C25 Ru2 C26 Ru1 117.4(4) . . . . ? Ir1 Ru2 C26 Ru1 69.22(13) . . . . ? C6 Ru2 C26 Ru3 -21.5(9) . . . . ? C8 Ru2 C26 Ru3 -144.0(4) . . . . ? C7 Ru2 C26 Ru3 120.9(4) . . . . ? C25 Ru2 C26 Ru3 55.3(4) . . . . ? Ru1 Ru2 C26 Ru3 -62.1(3) . . . . ? Ir1 Ru2 C26 Ru3 7.1(3) . . . . ? C26 C25 C27 C28 142.0(7) . . . . ? Ir1 C25 C27 C28 -42.7(9) . . . . ? Ru2 C25 C27 C28 50.9(8) . . . . ? Ru3 C25 C27 C28 -131.1(6) . . . . ? C26 C25 C27 C32 -43.1(10) . . . . ? Ir1 C25 C27 C32 132.2(6) . . . . ? Ru2 C25 C27 C32 -134.2(6) . . . . ? Ru3 C25 C27 C32 43.8(8) . . . . ? C32 C27 C28 C29 -0.6(12) . . . . ? C25 C27 C28 C29 174.5(8) . . . . ? C27 C28 C29 C30 -2.5(14) . . . . ? C28 C29 C30 C31 4.0(15) . . . . ? C29 C30 C31 C32 -2.4(15) . . . . ? C28 C27 C32 C31 2.3(11) . . . . ? C25 C27 C32 C31 -172.9(7) . . . . ? C30 C31 C32 C27 -0.9(13) . . . . ? C25 C26 C33 C38 -45.8(10) . . . . ? Ru1 C26 C33 C38 131.2(6) . . . . ? Ru3 C26 C33 C38 -136.0(6) . . . . ? Ru2 C26 C33 C38 39.8(9) . . . . ? C25 C26 C33 C34 133.7(7) . . . . ? Ru1 C26 C33 C34 -49.3(8) . . . . ? Ru3 C26 C33 C34 43.4(9) . . . . ? Ru2 C26 C33 C34 -140.7(6) . . . . ? C38 C33 C34 C35 0.2(11) . . . . ? C26 C33 C34 C35 -179.3(7) . . . . ? C33 C34 C35 C36 1.4(12) . . . . ? C34 C35 C36 C37 -1.4(13) . . . . ? C35 C36 C37 C38 -0.1(13) . . . . ? C34 C33 C38 C37 -1.7(11) . . . . ? C26 C33 C38 C37 177.8(6) . . . . ? C36 C37 C38 C33 1.7(12) . . . . ? _diffrn_measured_fraction_theta_max 0.927 _diffrn_reflns_theta_full 25.88 _diffrn_measured_fraction_theta_full 0.927 _refine_diff_density_max 1.187 _refine_diff_density_min -0.943 _refine_diff_density_rms 0.142