# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2188 data_global _audit_creation_method SHELXL-97 # SUBMISSION DETAILS _publ_contact_author ; Dr Jonathan P. H. Charmant School of Chemistry University of Bristol Bristol BS8 1TS UK ; _publ_contact_author_email jon.charmant@bris.ac.uk _publ_contact_author_fax '+44(0)117 929 0509' _publ_contact_author_phone '+44(0)117 928 9812' _publ_contact_letter ; Please consider this CIF submission for publication in J. Chem. Soc., Dalton Trans. ; _publ_requested_journal 'J. Chem. Soc., Dalton Trans.' # TITLE AND AUTHOR LIST _publ_section_title ; Acid promoted formation of tri- and penta-ruthenium allenylidene complexes ; loop_ _publ_author_name _publ_author_address 'Jonathan P. H. Charmant' ; School of Chemistry University of Bristol Bristol BS8 1TS UK ; 'Paul Crawford' ; School of Chemistry University of Bristol Bristol BS8 1TS UK ; 'Philip J. King' ; School of Chemistry University of Bristol Bristol BS8 1TS UK ; 'Roberto Quesada-Pato' ; School of Chemistry University of Bristol Bristol BS8 1TS UK ; 'Enrico Sappa' ; Dipartimento di Chimica Universit\`a di Torino Via P. Giuria Torino I-10125 Italy ; ######################################################################### data_11a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H10 O10 Ru3' _chemical_formula_weight 773.54 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2048(18) _cell_length_b 11.1782(15) _cell_length_c 12.417(2) _cell_angle_alpha 73.383(11) _cell_angle_beta 85.05(2) _cell_angle_gamma 72.56(2) _cell_volume 1294.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 146 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.984 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 1.782 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.668 _exptl_absorpt_correction_T_max 0.819 _exptl_absorpt_process_details ; G. M. Sheldrick. SADABS: A program for absorption correction with the Siemens SMART system; University of G\"ottingen: Germany, 1996. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 13596 _diffrn_reflns_av_R_equivalents 0.0177 _diffrn_reflns_av_sigmaI/netI 0.0293 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 27.48 _reflns_number_total 5860 _reflns_number_gt 5128 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5860 _refine_ls_number_parameters 343 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0207 _refine_ls_R_factor_gt 0.0168 _refine_ls_wR_factor_ref 0.0368 _refine_ls_wR_factor_gt 0.0363 _refine_ls_goodness_of_fit_ref 0.919 _refine_ls_restrained_S_all 0.919 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.640263(16) 0.691648(15) 0.840662(13) 0.02014(4) Uani 1 1 d . . . Ru3 Ru 0.846816(15) 0.538285(15) 0.737248(13) 0.01914(4) Uani 1 1 d . . . Ru2 Ru 0.616523(17) 0.703458(15) 0.614748(14) 0.02173(4) Uani 1 1 d . . . C1 C 0.62782(18) 0.55792(18) 0.76375(16) 0.0197(4) Uani 1 1 d . . . C2 C 0.68769(19) 0.42954(18) 0.78029(15) 0.0194(4) Uani 1 1 d . . . C3 C 0.67927(19) 0.30916(18) 0.79055(16) 0.0203(4) Uani 1 1 d . . . C4 C 0.8041(2) 0.19960(18) 0.78470(17) 0.0225(4) Uani 1 1 d . . . C5 C 0.9102(2) 0.15422(19) 0.86176(18) 0.0271(5) Uani 1 1 d . . . H5A H 0.9032 0.1912 0.9228 0.032 Uiso 1 1 calc R . . C6 C 1.0270(2) 0.0548(2) 0.8506(2) 0.0369(6) Uani 1 1 d . . . H6A H 1.0986 0.0237 0.9045 0.044 Uiso 1 1 calc R . . C7 C 1.0389(2) 0.0015(2) 0.7616(2) 0.0428(6) Uani 1 1 d . . . H7A H 1.1191 -0.0655 0.7534 0.051 Uiso 1 1 calc R . . C8 C 0.9337(3) 0.0459(2) 0.6843(2) 0.0418(6) Uani 1 1 d . . . H8A H 0.9417 0.0096 0.6228 0.050 Uiso 1 1 calc R . . C9 C 0.8166(2) 0.1432(2) 0.69606(19) 0.0323(5) Uani 1 1 d . . . H9A H 0.7439 0.1718 0.6433 0.039 Uiso 1 1 calc R . . C10 C 0.5425(2) 0.28474(19) 0.79770(16) 0.0221(4) Uani 1 1 d . . . C11 C 0.5307(2) 0.1589(2) 0.84534(19) 0.0320(5) Uani 1 1 d . . . H11A H 0.6098 0.0890 0.8742 0.038 Uiso 1 1 calc R . . C12 C 0.4031(3) 0.1359(2) 0.8506(2) 0.0412(6) Uani 1 1 d . . . H12A H 0.3958 0.0503 0.8838 0.049 Uiso 1 1 calc R . . C13 C 0.2879(2) 0.2351(2) 0.8084(2) 0.0391(6) Uani 1 1 d . . . H13A H 0.2017 0.2181 0.8112 0.047 Uiso 1 1 calc R . . C14 C 0.2981(2) 0.3599(2) 0.76195(19) 0.0364(5) Uani 1 1 d . . . H14A H 0.2185 0.4291 0.7330 0.044 Uiso 1 1 calc R . . C15 C 0.4243(2) 0.3843(2) 0.75746(17) 0.0275(5) Uani 1 1 d . . . H15A H 0.4298 0.4708 0.7263 0.033 Uiso 1 1 calc R . . C25 C 0.9445(2) 0.4302(2) 0.64272(18) 0.0271(5) Uani 1 1 d . . . C24 C 0.9549(2) 0.4435(2) 0.86953(19) 0.0276(5) Uani 1 1 d . . . C18 C 0.4545(2) 0.7646(2) 0.88930(18) 0.0274(5) Uani 1 1 d . . . C16 C 0.6863(2) 0.5537(2) 0.97691(19) 0.0298(5) Uani 1 1 d . . . C17 C 0.7397(2) 0.79772(19) 0.88444(17) 0.0245(4) Uani 1 1 d . . . C22 C 0.4192(2) 0.7705(2) 0.58563(19) 0.0332(5) Uani 1 1 d . . . C21 C 0.6518(2) 0.5656(2) 0.54194(18) 0.0350(5) Uani 1 1 d . . . C19 C 0.6051(2) 0.8569(2) 0.68517(18) 0.0299(5) Uani 1 1 d . . . C20 C 0.6888(2) 0.8171(2) 0.48697(19) 0.0343(5) Uani 1 1 d . . . C23 C 0.9440(2) 0.6673(2) 0.6875(2) 0.0360(5) Uani 1 1 d . . . O25 O 1.00476(17) 0.36513(15) 0.58898(14) 0.0420(4) Uani 1 1 d . . . O24 O 1.01955(17) 0.38906(16) 0.94843(14) 0.0436(4) Uani 1 1 d . . . O23 O 1.00278(19) 0.74207(17) 0.65585(18) 0.0614(6) Uani 1 1 d . . . O16 O 0.71200(19) 0.46907(15) 1.05554(13) 0.0450(4) Uani 1 1 d . . . O17 O 0.79959(16) 0.85572(14) 0.90926(13) 0.0363(4) Uani 1 1 d . . . O18 O 0.34526(16) 0.80294(16) 0.91690(14) 0.0426(4) Uani 1 1 d . . . O22 O 0.30469(18) 0.80515(19) 0.57259(16) 0.0562(5) Uani 1 1 d . . . O21 O 0.6690(2) 0.48256(16) 0.50223(14) 0.0504(5) Uani 1 1 d . . . O20 O 0.73131(19) 0.88283(17) 0.41499(15) 0.0538(5) Uani 1 1 d . . . O19 O 0.59008(19) 0.96673(14) 0.66371(13) 0.0436(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.02076(8) 0.01849(8) 0.02269(9) -0.00921(7) 0.00109(6) -0.00477(6) Ru3 0.01698(8) 0.01729(8) 0.02410(9) -0.00752(6) 0.00080(6) -0.00479(6) Ru2 0.02428(8) 0.01855(8) 0.02052(9) -0.00430(7) -0.00205(6) -0.00391(7) C1 0.0146(9) 0.0226(10) 0.0225(10) -0.0077(8) 0.0004(8) -0.0052(8) C2 0.0187(9) 0.0227(10) 0.0177(10) -0.0059(8) -0.0014(8) -0.0065(8) C3 0.0232(10) 0.0180(9) 0.0192(10) -0.0042(8) -0.0009(8) -0.0059(8) C4 0.0244(10) 0.0163(9) 0.0261(11) -0.0034(8) 0.0047(8) -0.0086(8) C5 0.0256(11) 0.0199(10) 0.0333(12) -0.0020(9) 0.0000(9) -0.0079(9) C6 0.0257(12) 0.0240(11) 0.0524(16) 0.0024(11) 0.0010(11) -0.0071(10) C7 0.0307(13) 0.0237(12) 0.0654(18) -0.0073(12) 0.0179(12) -0.0050(10) C8 0.0519(16) 0.0298(13) 0.0450(15) -0.0183(11) 0.0184(13) -0.0110(12) C9 0.0372(12) 0.0263(11) 0.0338(13) -0.0114(10) 0.0027(10) -0.0074(10) C10 0.0257(10) 0.0239(10) 0.0213(10) -0.0106(8) 0.0046(8) -0.0111(9) C11 0.0340(12) 0.0222(11) 0.0415(14) -0.0118(10) 0.0071(10) -0.0096(10) C12 0.0456(15) 0.0327(13) 0.0568(16) -0.0209(12) 0.0192(13) -0.0254(12) C13 0.0344(13) 0.0525(15) 0.0471(15) -0.0266(12) 0.0141(11) -0.0285(12) C14 0.0259(12) 0.0444(14) 0.0396(14) -0.0114(11) 0.0002(10) -0.0115(11) C15 0.0262(11) 0.0275(11) 0.0298(12) -0.0057(9) 0.0002(9) -0.0112(9) C25 0.0277(11) 0.0251(11) 0.0283(12) -0.0049(9) 0.0024(9) -0.0102(9) C24 0.0219(10) 0.0264(11) 0.0378(13) -0.0153(10) -0.0009(9) -0.0051(9) C18 0.0303(12) 0.0246(11) 0.0288(12) -0.0103(9) 0.0014(9) -0.0073(9) C16 0.0352(12) 0.0278(12) 0.0299(13) -0.0135(10) 0.0036(10) -0.0099(10) C17 0.0266(11) 0.0185(10) 0.0251(11) -0.0041(9) -0.0010(9) -0.0031(9) C22 0.0360(13) 0.0309(12) 0.0317(13) -0.0087(10) -0.0070(10) -0.0057(11) C21 0.0489(14) 0.0303(12) 0.0218(12) -0.0036(10) -0.0058(10) -0.0074(11) C19 0.0324(12) 0.0264(12) 0.0295(12) -0.0081(10) -0.0013(9) -0.0057(10) C20 0.0381(13) 0.0294(12) 0.0325(13) -0.0089(10) 0.0040(10) -0.0060(11) C23 0.0275(12) 0.0302(12) 0.0536(16) -0.0190(11) 0.0080(11) -0.0081(10) O25 0.0481(10) 0.0350(9) 0.0431(10) -0.0195(8) 0.0179(8) -0.0088(8) O24 0.0419(10) 0.0431(10) 0.0415(10) -0.0130(8) -0.0190(8) 0.0005(8) O23 0.0512(12) 0.0406(10) 0.1035(17) -0.0244(11) 0.0214(11) -0.0306(10) O16 0.0671(12) 0.0319(9) 0.0293(10) -0.0008(8) -0.0005(8) -0.0116(9) O17 0.0409(9) 0.0289(8) 0.0431(10) -0.0078(7) -0.0089(8) -0.0154(8) O18 0.0298(9) 0.0426(10) 0.0542(11) -0.0200(9) 0.0114(8) -0.0052(8) O22 0.0316(10) 0.0721(13) 0.0624(13) -0.0203(11) -0.0149(9) -0.0054(10) O21 0.0820(14) 0.0336(9) 0.0355(10) -0.0181(8) -0.0128(9) -0.0048(9) O20 0.0670(13) 0.0445(11) 0.0445(11) -0.0028(9) 0.0200(10) -0.0225(10) O19 0.0711(12) 0.0186(8) 0.0389(10) -0.0049(7) -0.0087(9) -0.0100(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C16 1.916(2) . ? Ru1 C18 1.945(2) . ? Ru1 C17 1.979(2) . ? Ru1 C1 2.0282(18) . ? Ru1 C19 2.225(2) . ? Ru1 Ru3 2.7672(7) . ? Ru1 Ru2 2.7984(5) . ? Ru3 C24 1.911(2) . ? Ru3 C23 1.920(2) . ? Ru3 C25 1.928(2) . ? Ru3 C1 2.1843(18) . ? Ru3 C2 2.2498(18) . ? Ru3 Ru2 2.7669(8) . ? Ru2 C21 1.931(2) . ? Ru2 C22 1.953(2) . ? Ru2 C20 1.970(2) . ? Ru2 C1 2.0702(19) . ? Ru2 C19 2.107(2) . ? C1 C2 1.343(3) . ? C2 C3 1.343(2) . ? C3 C10 1.491(3) . ? C3 C4 1.492(3) . ? C4 C5 1.384(3) . ? C4 C9 1.396(3) . ? C5 C6 1.393(3) . ? C6 C7 1.380(3) . ? C7 C8 1.380(4) . ? C8 C9 1.383(3) . ? C10 C15 1.388(3) . ? C10 C11 1.399(3) . ? C11 C12 1.394(3) . ? C12 C13 1.370(3) . ? C13 C14 1.380(3) . ? C14 C15 1.388(3) . ? C25 O25 1.136(2) . ? C24 O24 1.138(2) . ? C18 O18 1.129(2) . ? C16 O16 1.133(2) . ? C17 O17 1.128(2) . ? C22 O22 1.126(3) . ? C21 O21 1.133(3) . ? C19 O19 1.144(2) . ? C20 O20 1.129(2) . ? C23 O23 1.133(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C16 Ru1 C18 93.99(9) . . ? C16 Ru1 C17 93.48(9) . . ? C18 Ru1 C17 101.36(8) . . ? C16 Ru1 C1 88.26(8) . . ? C18 Ru1 C1 105.71(8) . . ? C17 Ru1 C1 152.68(8) . . ? C16 Ru1 C19 174.37(8) . . ? C18 Ru1 C19 89.35(9) . . ? C17 Ru1 C19 81.41(8) . . ? C1 Ru1 C19 95.21(8) . . ? C16 Ru1 Ru3 87.43(7) . . ? C18 Ru1 Ru3 157.08(6) . . ? C17 Ru1 Ru3 101.38(6) . . ? C1 Ru1 Ru3 51.42(5) . . ? C19 Ru1 Ru3 91.26(6) . . ? C16 Ru1 Ru2 134.84(6) . . ? C18 Ru1 Ru2 105.41(7) . . ? C17 Ru1 Ru2 120.95(6) . . ? C1 Ru1 Ru2 47.57(5) . . ? C19 Ru1 Ru2 47.95(6) . . ? Ru3 Ru1 Ru2 59.619(19) . . ? C24 Ru3 C23 95.33(10) . . ? C24 Ru3 C25 96.95(9) . . ? C23 Ru3 C25 95.89(9) . . ? C24 Ru3 C1 113.38(8) . . ? C23 Ru3 C1 131.15(8) . . ? C25 Ru3 C1 117.39(8) . . ? C24 Ru3 C2 95.66(8) . . ? C23 Ru3 C2 165.87(8) . . ? C25 Ru3 C2 91.57(8) . . ? C1 Ru3 C2 35.21(7) . . ? C24 Ru3 Ru2 156.22(6) . . ? C23 Ru3 Ru2 91.66(7) . . ? C25 Ru3 Ru2 104.92(7) . . ? C1 Ru3 Ru2 47.66(5) . . ? C2 Ru3 Ru2 74.80(5) . . ? C24 Ru3 Ru1 96.04(6) . . ? C23 Ru3 Ru1 93.94(7) . . ? C25 Ru3 Ru1 162.89(6) . . ? C1 Ru3 Ru1 46.54(5) . . ? C2 Ru3 Ru1 76.08(5) . . ? Ru2 Ru3 Ru1 60.750(17) . . ? C21 Ru2 C22 96.56(10) . . ? C21 Ru2 C20 92.97(9) . . ? C22 Ru2 C20 101.69(10) . . ? C21 Ru2 C1 85.68(8) . . ? C22 Ru2 C1 102.48(9) . . ? C20 Ru2 C1 155.80(8) . . ? C21 Ru2 C19 171.94(9) . . ? C22 Ru2 C19 89.93(9) . . ? C20 Ru2 C19 80.98(9) . . ? C1 Ru2 C19 97.63(8) . . ? C21 Ru2 Ru3 82.45(7) . . ? C22 Ru2 Ru3 153.73(7) . . ? C20 Ru2 Ru3 104.58(7) . . ? C1 Ru2 Ru3 51.25(5) . . ? C19 Ru2 Ru3 93.85(6) . . ? C21 Ru2 Ru1 130.44(7) . . ? C22 Ru2 Ru1 104.26(7) . . ? C20 Ru2 Ru1 124.88(7) . . ? C1 Ru2 Ru1 46.31(5) . . ? C19 Ru2 Ru1 51.63(6) . . ? Ru3 Ru2 Ru1 59.631(18) . . ? C2 C1 Ru1 134.36(15) . . ? C2 C1 Ru2 127.25(14) . . ? Ru1 C1 Ru2 86.12(7) . . ? C2 C1 Ru3 75.06(11) . . ? Ru1 C1 Ru3 82.04(6) . . ? Ru2 C1 Ru3 81.09(7) . . ? C1 C2 C3 150.49(19) . . ? C1 C2 Ru3 69.73(11) . . ? C3 C2 Ru3 138.35(15) . . ? C2 C3 C10 120.23(18) . . ? C2 C3 C4 121.43(17) . . ? C10 C3 C4 118.11(16) . . ? C5 C4 C9 118.56(19) . . ? C5 C4 C3 122.60(18) . . ? C9 C4 C3 118.81(19) . . ? C4 C5 C6 120.6(2) . . ? C7 C6 C5 120.2(2) . . ? C8 C7 C6 119.6(2) . . ? C7 C8 C9 120.4(2) . . ? C8 C9 C4 120.6(2) . . ? C15 C10 C11 118.12(18) . . ? C15 C10 C3 121.69(17) . . ? C11 C10 C3 120.18(19) . . ? C12 C11 C10 120.1(2) . . ? C13 C12 C11 120.9(2) . . ? C12 C13 C14 119.5(2) . . ? C13 C14 C15 120.1(2) . . ? C14 C15 C10 121.2(2) . . ? O25 C25 Ru3 178.2(2) . . ? O24 C24 Ru3 178.81(18) . . ? O18 C18 Ru1 177.28(18) . . ? O16 C16 Ru1 177.29(19) . . ? O17 C17 Ru1 178.14(18) . . ? O22 C22 Ru2 177.1(2) . . ? O21 C21 Ru2 177.2(2) . . ? O19 C19 Ru2 143.43(18) . . ? O19 C19 Ru1 136.14(18) . . ? Ru2 C19 Ru1 80.42(7) . . ? O20 C20 Ru2 178.8(2) . . ? O23 C23 Ru3 178.2(2) . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.461 _refine_diff_density_min -0.395 _refine_diff_density_rms 0.064 #===END data_12 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H10 O15 Ru5' _chemical_formula_weight 1115.73 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.820(5) _cell_length_b 12.992(5) _cell_length_c 14.957(5) _cell_angle_alpha 98.72(5) _cell_angle_beta 104.12(6) _cell_angle_gamma 110.94(4) _cell_volume 1667.2(12) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 128 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.223 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1060 _exptl_absorpt_coefficient_mu 2.284 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.565 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_process_details ; G. M. Sheldrick. SADABS: A program for absorption correction with the Siemens SMART system; University of G\"ottingen: Germany, 1996. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'frames, each covering 0.3 deg in \w' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 17369 _diffrn_reflns_av_R_equivalents 0.0343 _diffrn_reflns_av_sigmaI/netI 0.0568 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 27.48 _reflns_number_total 7545 _reflns_number_gt 5893 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7545 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0368 _refine_ls_R_factor_gt 0.0288 _refine_ls_wR_factor_ref 0.0647 _refine_ls_wR_factor_gt 0.0636 _refine_ls_goodness_of_fit_ref 0.882 _refine_ls_restrained_S_all 0.882 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.22609(3) 0.24105(2) 0.65463(2) 0.02068(8) Uani 1 1 d . . . Ru2 Ru 0.39330(3) 0.21855(2) 0.83078(2) 0.02065(8) Uani 1 1 d . . . Ru3 Ru 0.45510(3) 0.15750(2) 0.66077(2) 0.02046(8) Uani 1 1 d . . . Ru4 Ru 0.69371(3) 0.30534(2) 0.82510(2) 0.02125(8) Uani 1 1 d . . . Ru5 Ru 0.54551(4) 0.07427(3) 0.81984(2) 0.02493(8) Uani 1 1 d . . . C1 C 0.1525(4) 0.2492(3) 0.5274(3) 0.0294(9) Uani 1 1 d . . . C2 C 0.1158(4) 0.3223(3) 0.6916(3) 0.0328(10) Uani 1 1 d . . . C3 C 0.0588(4) 0.0892(3) 0.6269(3) 0.0276(9) Uani 1 1 d . . . C4 C 0.2033(5) 0.1030(3) 0.8292(3) 0.0305(9) Uani 1 1 d . . . C5 C 0.3471(4) 0.3434(4) 0.8795(3) 0.0308(9) Uani 1 1 d . . . C6 C 0.4968(5) 0.2150(4) 0.9570(3) 0.0350(10) Uani 1 1 d . . . C7 C 0.3562(5) -0.0537(4) 0.7945(3) 0.0335(10) Uani 1 1 d . . . C8 C 0.6438(5) 0.0581(4) 0.9391(3) 0.0342(10) Uani 1 1 d . . . C9 C 0.6322(5) -0.0150(4) 0.7629(3) 0.0410(11) Uani 1 1 d . . . C10 C 0.8354(5) 0.2339(3) 0.8352(3) 0.0310(10) Uani 1 1 d . . . C11 C 0.7898(4) 0.3906(3) 0.9552(3) 0.0299(9) Uani 1 1 d . . . C12 C 0.8129(4) 0.4346(3) 0.7869(3) 0.0256(9) Uani 1 1 d . . . C13 C 0.3034(5) 0.0021(3) 0.6025(3) 0.0307(9) Uani 1 1 d . . . C14 C 0.4282(5) 0.2059(3) 0.5447(3) 0.0299(9) Uani 1 1 d . . . C15 C 0.6243(5) 0.1318(4) 0.6396(3) 0.0350(10) Uani 1 1 d . . . C16 C 0.4945(4) 0.3195(3) 0.7467(3) 0.0207(8) Uani 1 1 d . . . C17 C 0.4351(4) 0.3909(3) 0.7055(2) 0.0200(8) Uani 1 1 d . . . C18 C 0.4754(4) 0.5023(3) 0.7049(3) 0.0228(8) Uani 1 1 d . . . C19 C 0.6265(4) 0.5942(3) 0.7685(3) 0.0264(9) Uani 1 1 d . . . C24 C 0.6811(4) 0.6020(3) 0.8656(3) 0.0325(10) Uani 1 1 d . . . H24 H 0.6232 0.5470 0.8924 0.039 Uiso 1 1 calc R . . C23 C 0.8203(5) 0.6904(4) 0.9233(3) 0.0463(13) Uani 1 1 d . . . H23 H 0.8570 0.6963 0.9896 0.056 Uiso 1 1 calc R . . C22 C 0.9053(5) 0.7698(4) 0.8842(4) 0.0551(15) Uani 1 1 d . . . H22 H 1.0011 0.8295 0.9235 0.066 Uiso 1 1 calc R . . C21 C 0.8517(5) 0.7627(4) 0.7888(4) 0.0506(14) Uani 1 1 d . . . H21 H 0.9110 0.8174 0.7623 0.061 Uiso 1 1 calc R . . C20 C 0.7118(5) 0.6763(3) 0.7306(3) 0.0348(10) Uani 1 1 d . . . H20 H 0.6741 0.6732 0.6649 0.042 Uiso 1 1 calc R . . C25 C 0.3722(4) 0.5400(3) 0.6410(3) 0.0275(9) Uani 1 1 d . . . C26 C 0.3351(5) 0.5049(3) 0.5426(3) 0.0348(10) Uani 1 1 d . . . H26 H 0.3760 0.4561 0.5162 0.042 Uiso 1 1 calc R . . C27 C 0.2393(6) 0.5397(4) 0.4821(4) 0.0522(14) Uani 1 1 d . . . H27 H 0.2135 0.5137 0.4149 0.063 Uiso 1 1 calc R . . C28 C 0.1822(6) 0.6110(4) 0.5191(4) 0.0665(19) Uani 1 1 d . . . H28 H 0.1178 0.6357 0.4776 0.080 Uiso 1 1 calc R . . C29 C 0.2169(6) 0.6471(4) 0.6152(4) 0.0656(18) Uani 1 1 d . . . H29 H 0.1748 0.6957 0.6405 0.079 Uiso 1 1 calc R . . C30 C 0.3133(5) 0.6137(4) 0.6765(4) 0.0474(13) Uani 1 1 d . . . H30 H 0.3394 0.6415 0.7436 0.057 Uiso 1 1 calc R . . O1 O 0.1045(3) 0.2506(2) 0.4505(2) 0.0411(8) Uani 1 1 d . . . O2 O 0.0514(4) 0.3738(3) 0.7146(3) 0.0520(9) Uani 1 1 d . . . O3 O -0.0433(3) 0.0038(2) 0.6077(2) 0.0405(8) Uani 1 1 d . . . O4 O 0.0922(3) 0.0392(2) 0.8316(2) 0.0437(8) Uani 1 1 d . . . O5 O 0.3298(4) 0.4209(3) 0.9120(2) 0.0449(8) Uani 1 1 d . . . O6 O 0.5447(4) 0.2238(3) 1.0366(2) 0.0455(8) Uani 1 1 d . . . O7 O 0.2454(4) -0.1319(3) 0.7811(2) 0.0514(9) Uani 1 1 d . . . O8 O 0.7006(4) 0.0445(3) 1.0101(2) 0.0543(10) Uani 1 1 d . . . O9 O 0.6812(5) -0.0706(3) 0.7285(3) 0.0675(11) Uani 1 1 d . . . O10 O 0.9355(3) 0.2082(3) 0.8414(2) 0.0423(8) Uani 1 1 d . . . O11 O 0.8485(3) 0.4439(3) 1.0319(2) 0.0488(9) Uani 1 1 d . . . O12 O 0.8904(3) 0.5074(2) 0.7650(2) 0.0361(7) Uani 1 1 d . . . O13 O 0.2137(3) -0.0888(2) 0.5680(2) 0.0410(8) Uani 1 1 d . . . O14 O 0.4214(4) 0.2302(3) 0.4740(2) 0.0452(8) Uani 1 1 d . . . O15 O 0.7209(4) 0.1186(3) 0.6163(2) 0.0553(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01855(15) 0.01622(14) 0.02310(16) 0.00313(12) 0.00251(12) 0.00608(12) Ru2 0.02181(15) 0.01901(15) 0.02058(16) 0.00485(12) 0.00678(12) 0.00798(12) Ru3 0.02368(15) 0.01790(15) 0.01832(16) 0.00238(12) 0.00435(12) 0.00945(12) Ru4 0.01934(15) 0.02126(15) 0.02056(16) 0.00409(12) 0.00342(12) 0.00802(12) Ru5 0.02991(17) 0.02095(16) 0.02460(17) 0.00705(13) 0.00567(13) 0.01285(13) C1 0.025(2) 0.0208(19) 0.034(2) 0.0061(18) 0.0035(18) 0.0041(16) C2 0.025(2) 0.030(2) 0.038(3) 0.0066(19) 0.0066(18) 0.0074(18) C3 0.028(2) 0.025(2) 0.031(2) 0.0077(18) 0.0076(17) 0.0131(18) C4 0.036(2) 0.026(2) 0.032(2) 0.0100(18) 0.0104(19) 0.0155(19) C5 0.029(2) 0.035(2) 0.030(2) 0.0106(19) 0.0119(18) 0.0136(19) C6 0.034(2) 0.036(2) 0.033(3) 0.011(2) 0.008(2) 0.013(2) C7 0.044(3) 0.028(2) 0.029(2) 0.0062(18) 0.010(2) 0.018(2) C8 0.031(2) 0.037(2) 0.034(2) 0.016(2) 0.0088(19) 0.0122(19) C9 0.050(3) 0.037(2) 0.042(3) 0.010(2) 0.015(2) 0.024(2) C10 0.029(2) 0.033(2) 0.029(2) 0.0047(18) 0.0058(18) 0.0135(19) C11 0.025(2) 0.032(2) 0.031(2) 0.0067(19) 0.0077(18) 0.0116(18) C12 0.0233(19) 0.030(2) 0.023(2) 0.0039(17) 0.0033(16) 0.0139(17) C13 0.038(2) 0.029(2) 0.025(2) 0.0061(18) 0.0069(18) 0.017(2) C14 0.033(2) 0.026(2) 0.033(2) 0.0081(18) 0.0117(18) 0.0135(18) C15 0.040(2) 0.048(3) 0.022(2) 0.005(2) 0.0095(19) 0.024(2) C16 0.0182(17) 0.0200(17) 0.0184(19) -0.0019(15) 0.0043(14) 0.0055(15) C17 0.0223(18) 0.0194(18) 0.0151(18) 0.0021(15) 0.0047(14) 0.0069(15) C18 0.0204(18) 0.0209(18) 0.022(2) 0.0022(16) 0.0033(15) 0.0068(15) C19 0.0243(19) 0.0143(17) 0.031(2) 0.0005(16) 0.0020(17) 0.0046(16) C24 0.030(2) 0.025(2) 0.033(2) 0.0001(18) 0.0055(18) 0.0065(18) C23 0.038(3) 0.045(3) 0.031(3) -0.007(2) -0.005(2) 0.007(2) C22 0.038(3) 0.030(3) 0.061(4) 0.001(2) -0.008(3) -0.005(2) C21 0.036(3) 0.028(2) 0.069(4) 0.018(2) 0.007(3) -0.003(2) C20 0.035(2) 0.025(2) 0.039(3) 0.0121(19) 0.0044(19) 0.0084(18) C25 0.026(2) 0.0176(18) 0.032(2) 0.0063(17) 0.0023(17) 0.0056(16) C26 0.035(2) 0.029(2) 0.033(2) 0.0109(19) 0.0049(19) 0.0065(19) C27 0.058(3) 0.041(3) 0.040(3) 0.020(2) -0.004(2) 0.010(3) C28 0.064(3) 0.036(3) 0.074(4) 0.016(3) -0.023(3) 0.021(3) C29 0.066(4) 0.042(3) 0.075(4) -0.006(3) -0.013(3) 0.038(3) C30 0.054(3) 0.033(2) 0.044(3) -0.007(2) -0.006(2) 0.028(2) O1 0.0406(17) 0.0350(17) 0.0323(18) 0.0112(14) -0.0019(14) 0.0067(14) O2 0.050(2) 0.053(2) 0.069(3) 0.0136(18) 0.0255(18) 0.0355(18) O3 0.0295(15) 0.0233(15) 0.054(2) 0.0083(14) 0.0057(14) 0.0008(13) O4 0.0328(16) 0.0337(16) 0.063(2) 0.0217(16) 0.0189(16) 0.0055(14) O5 0.063(2) 0.0373(17) 0.042(2) 0.0009(15) 0.0224(17) 0.0292(17) O6 0.0532(19) 0.060(2) 0.0246(17) 0.0133(16) 0.0085(15) 0.0265(17) O7 0.054(2) 0.0302(17) 0.053(2) 0.0045(16) 0.0161(17) 0.0022(16) O8 0.0483(19) 0.071(2) 0.040(2) 0.0320(19) 0.0041(16) 0.0201(18) O9 0.092(3) 0.058(2) 0.082(3) 0.017(2) 0.044(2) 0.054(2) O10 0.0346(17) 0.0442(18) 0.049(2) 0.0085(16) 0.0075(15) 0.0235(15) O11 0.0428(18) 0.061(2) 0.0270(17) -0.0058(16) -0.0013(15) 0.0190(17) O12 0.0369(16) 0.0338(16) 0.0444(19) 0.0173(15) 0.0196(14) 0.0152(14) O13 0.0490(18) 0.0195(14) 0.0361(18) -0.0015(13) 0.0044(15) 0.0031(14) O14 0.061(2) 0.052(2) 0.0334(19) 0.0218(16) 0.0181(16) 0.0295(18) O15 0.056(2) 0.091(3) 0.037(2) 0.0132(19) 0.0192(17) 0.050(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C2 1.877(5) . ? Ru1 C1 1.897(4) . ? Ru1 C3 1.966(4) . ? Ru1 C17 2.124(4) . ? Ru1 C16 2.401(4) . ? Ru1 Ru3 2.8139(13) . ? Ru1 Ru2 2.8615(18) . ? Ru2 C5 1.923(5) . ? Ru2 C4 1.924(4) . ? Ru2 C6 1.929(5) . ? Ru2 C16 2.113(4) . ? Ru2 Ru4 2.7847(16) . ? Ru2 Ru5 2.7934(12) . ? Ru2 Ru3 2.8194(12) . ? Ru3 C15 1.895(5) . ? Ru3 C14 1.925(5) . ? Ru3 C13 1.933(4) . ? Ru3 C16 2.142(4) . ? Ru3 Ru4 2.786(3) . ? Ru3 Ru5 2.8379(14) . ? Ru4 C11 1.899(4) . ? Ru4 C10 1.919(4) . ? Ru4 C12 1.931(4) . ? Ru4 C16 2.106(4) . ? Ru4 Ru5 2.8082(15) . ? Ru5 C9 1.885(5) . ? Ru5 C8 1.892(5) . ? Ru5 C7 1.903(5) . ? C1 O1 1.137(5) . ? C2 O2 1.143(5) . ? C3 O3 1.134(4) . ? C4 O4 1.122(5) . ? C5 O5 1.137(5) . ? C6 O6 1.140(5) . ? C7 O7 1.139(5) . ? C8 O8 1.143(5) . ? C9 O9 1.129(5) . ? C10 O10 1.134(5) . ? C11 O11 1.131(5) . ? C12 O12 1.133(4) . ? C13 O13 1.135(4) . ? C14 O14 1.142(5) . ? C15 O15 1.145(5) . ? C16 C17 1.403(5) . ? C17 C18 1.360(5) . ? C18 C25 1.485(5) . ? C18 C19 1.494(5) . ? C19 C20 1.392(5) . ? C19 C24 1.394(6) . ? C24 C23 1.391(6) . ? C23 C22 1.381(7) . ? C22 C21 1.371(7) . ? C21 C20 1.387(6) . ? C25 C30 1.386(6) . ? C25 C26 1.387(6) . ? C26 C27 1.386(6) . ? C27 C28 1.358(8) . ? C28 C29 1.358(8) . ? C29 C30 1.384(6) . ? 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 Ru1 C1 89.24(19) . . ? C2 Ru1 C3 95.14(17) . . ? C1 Ru1 C3 91.22(18) . . ? C2 Ru1 C17 91.85(16) . . ? C1 Ru1 C17 99.46(16) . . ? C3 Ru1 C17 167.31(15) . . ? C2 Ru1 C16 115.14(16) . . ? C1 Ru1 C16 123.54(16) . . ? C3 Ru1 C16 132.02(15) . . ? C17 Ru1 C16 35.44(13) . . ? C2 Ru1 Ru3 161.22(13) . . ? C1 Ru1 Ru3 106.72(14) . . ? C3 Ru1 Ru3 94.36(12) . . ? C17 Ru1 Ru3 76.09(11) . . ? C16 Ru1 Ru3 47.69(9) . . ? C2 Ru1 Ru2 103.84(14) . . ? C1 Ru1 Ru2 166.05(13) . . ? C3 Ru1 Ru2 92.40(14) . . ? C17 Ru1 Ru2 75.63(12) . . ? C16 Ru1 Ru2 46.32(10) . . ? Ru3 Ru1 Ru2 59.57(4) . . ? C5 Ru2 C4 94.12(18) . . ? C5 Ru2 C6 92.90(19) . . ? C4 Ru2 C6 90.94(19) . . ? C5 Ru2 C16 86.55(16) . . ? C4 Ru2 C16 142.71(16) . . ? C6 Ru2 C16 126.30(16) . . ? C5 Ru2 Ru4 108.93(13) . . ? C4 Ru2 Ru4 156.08(12) . . ? C6 Ru2 Ru4 81.82(14) . . ? C16 Ru2 Ru4 48.60(10) . . ? C5 Ru2 Ru5 159.93(12) . . ? C4 Ru2 Ru5 95.65(13) . . ? C6 Ru2 Ru5 69.47(14) . . ? C16 Ru2 Ru5 96.11(11) . . ? Ru4 Ru2 Ru5 60.46(4) . . ? C5 Ru2 Ru3 131.23(13) . . ? C4 Ru2 Ru3 109.62(14) . . ? C6 Ru2 Ru3 127.19(14) . . ? C16 Ru2 Ru3 48.94(10) . . ? Ru4 Ru2 Ru3 59.62(7) . . ? Ru5 Ru2 Ru3 60.74(4) . . ? C5 Ru2 Ru1 80.44(13) . . ? C4 Ru2 Ru1 88.00(14) . . ? C6 Ru2 Ru1 173.16(14) . . ? C16 Ru2 Ru1 55.29(10) . . ? Ru4 Ru2 Ru1 101.74(6) . . ? Ru5 Ru2 Ru1 117.36(4) . . ? Ru3 Ru2 Ru1 59.38(3) . . ? C15 Ru3 C14 88.07(19) . . ? C15 Ru3 C13 96.41(19) . . ? C14 Ru3 C13 95.45(18) . . ? C15 Ru3 C16 119.43(17) . . ? C14 Ru3 C16 93.09(16) . . ? C13 Ru3 C16 143.40(16) . . ? C15 Ru3 Ru4 78.94(13) . . ? C14 Ru3 Ru4 119.02(12) . . ? C13 Ru3 Ru4 144.77(13) . . ? C16 Ru3 Ru4 48.47(10) . . ? C15 Ru3 Ru1 161.93(14) . . ? C14 Ru3 Ru1 75.24(13) . . ? C13 Ru3 Ru1 92.11(13) . . ? C16 Ru3 Ru1 56.01(11) . . ? Ru4 Ru3 Ru1 102.91(5) . . ? C15 Ru3 Ru2 131.39(13) . . ? C14 Ru3 Ru2 132.57(13) . . ? C13 Ru3 Ru2 103.26(14) . . ? C16 Ru3 Ru2 48.06(11) . . ? Ru4 Ru3 Ru2 59.57(4) . . ? Ru1 Ru3 Ru2 61.06(5) . . ? C15 Ru3 Ru5 79.27(14) . . ? C14 Ru3 Ru5 167.28(13) . . ? C13 Ru3 Ru5 84.88(14) . . ? C16 Ru3 Ru5 94.17(11) . . ? Ru4 Ru3 Ru5 59.90(4) . . ? Ru1 Ru3 Ru5 117.47(4) . . ? Ru2 Ru3 Ru5 59.18(3) . . ? C11 Ru4 C10 91.69(18) . . ? C11 Ru4 C12 90.00(18) . . ? C10 Ru4 C12 96.67(17) . . ? C11 Ru4 C16 117.84(17) . . ? C10 Ru4 C16 150.20(16) . . ? C12 Ru4 C16 87.73(15) . . ? C11 Ru4 Ru2 96.72(14) . . ? C10 Ru4 Ru2 128.76(13) . . ? C12 Ru4 Ru2 133.59(12) . . ? C16 Ru4 Ru2 48.80(11) . . ? C11 Ru4 Ru3 157.48(12) . . ? C10 Ru4 Ru3 101.33(13) . . ? C12 Ru4 Ru3 106.41(12) . . ? C16 Ru4 Ru3 49.57(10) . . ? Ru2 Ru4 Ru3 60.81(5) . . ? C11 Ru4 Ru5 108.08(14) . . ? C10 Ru4 Ru5 69.39(13) . . ? C12 Ru4 Ru5 156.98(12) . . ? C16 Ru4 Ru5 95.82(11) . . ? Ru2 Ru4 Ru5 59.93(4) . . ? Ru3 Ru4 Ru5 60.96(5) . . ? C9 Ru5 C8 88.0(2) . . ? C9 Ru5 C7 92.9(2) . . ? C8 Ru5 C7 95.57(19) . . ? C9 Ru5 Ru2 157.02(15) . . ? C8 Ru5 Ru2 114.52(15) . . ? C7 Ru5 Ru2 89.56(14) . . ? C9 Ru5 Ru4 111.40(15) . . ? C8 Ru5 Ru4 106.11(14) . . ? C7 Ru5 Ru4 147.49(13) . . ? Ru2 Ru5 Ru4 59.62(4) . . ? C9 Ru5 Ru3 96.96(15) . . ? C8 Ru5 Ru3 165.24(13) . . ? C7 Ru5 Ru3 98.04(15) . . ? Ru2 Ru5 Ru3 60.08(4) . . ? Ru4 Ru5 Ru3 59.14(6) . . ? O1 C1 Ru1 177.7(3) . . ? O2 C2 Ru1 178.5(4) . . ? O3 C3 Ru1 176.0(4) . . ? O4 C4 Ru2 176.8(4) . . ? O5 C5 Ru2 175.4(4) . . ? O6 C6 Ru2 167.9(4) . . ? O7 C7 Ru5 177.9(4) . . ? O8 C8 Ru5 177.7(4) . . ? O9 C9 Ru5 178.4(4) . . ? O10 C10 Ru4 169.1(4) . . ? O11 C11 Ru4 178.2(4) . . ? O12 C12 Ru4 175.2(3) . . ? O13 C13 Ru3 179.6(4) . . ? O14 C14 Ru3 173.5(4) . . ? O15 C15 Ru3 171.8(4) . . ? C17 C16 Ru4 145.8(3) . . ? C17 C16 Ru2 123.3(3) . . ? Ru4 C16 Ru2 82.60(14) . . ? C17 C16 Ru3 120.0(2) . . ? Ru4 C16 Ru3 81.96(15) . . ? Ru2 C16 Ru3 83.00(13) . . ? C17 C16 Ru1 61.44(19) . . ? Ru4 C16 Ru1 152.59(18) . . ? Ru2 C16 Ru1 78.39(12) . . ? Ru3 C16 Ru1 76.30(12) . . ? C18 C17 C16 141.1(3) . . ? C18 C17 Ru1 135.3(3) . . ? C16 C17 Ru1 83.1(2) . . ? C17 C18 C25 122.1(3) . . ? C17 C18 C19 121.9(3) . . ? C25 C18 C19 116.0(3) . . ? C20 C19 C24 119.3(4) . . ? C20 C19 C18 119.2(4) . . ? C24 C19 C18 121.5(4) . . ? C23 C24 C19 120.0(4) . . ? C22 C23 C24 120.0(5) . . ? C21 C22 C23 120.2(4) . . ? C22 C21 C20 120.6(4) . . ? C21 C20 C19 119.9(4) . . ? C30 C25 C26 117.5(4) . . ? C30 C25 C18 122.0(4) . . ? C26 C25 C18 120.5(4) . . ? C27 C26 C25 121.1(5) . . ? C28 C27 C26 120.0(5) . . ? C27 C28 C29 120.2(5) . . ? C28 C29 C30 120.4(5) . . ? C29 C30 C25 120.8(5) . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.015 _refine_diff_density_min -1.433 _refine_diff_density_rms 0.130 #===END data_13 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H8 O15 Ru5' _chemical_formula_weight 1053.66 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 21.794(3) _cell_length_b 16.8602(18) _cell_length_c 32.854(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 12073(3) _cell_formula_units_Z 16 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 192 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.319 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7968 _exptl_absorpt_coefficient_mu 2.515 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.781 _exptl_absorpt_correction_T_max 0.928 _exptl_absorpt_process_details ; G. M. Sheldrick. SADABS: A program for absorption correction with the Siemens SMART system; University of G\"ottingen: Germany, 1996. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'Frames each covering 0.3 deg in \w' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 54677 _diffrn_reflns_av_R_equivalents 0.2071 _diffrn_reflns_av_sigmaI/netI 0.1462 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 23.50 _reflns_number_total 8923 _reflns_number_gt 4786 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8923 _refine_ls_number_parameters 807 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1366 _refine_ls_R_factor_gt 0.0501 _refine_ls_wR_factor_ref 0.0723 _refine_ls_wR_factor_gt 0.0562 _refine_ls_goodness_of_fit_ref 0.945 _refine_ls_restrained_S_all 0.945 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.80553(5) 0.62448(6) 0.44401(3) 0.0268(3) Uani 1 1 d . . . Ru2 Ru 0.77596(5) 0.78044(6) 0.46685(3) 0.0234(3) Uani 1 1 d . . . Ru3 Ru 0.82190(5) 0.67621(6) 0.52658(3) 0.0244(3) Uani 1 1 d . . . Ru4 Ru 0.95079(5) 0.70676(6) 0.52554(3) 0.0277(3) Uani 1 1 d . . . Ru5 Ru 0.86555(5) 0.82998(6) 0.52642(3) 0.0255(3) Uani 1 1 d . . . Ru6 Ru 0.94401(5) 0.33812(6) 0.28253(3) 0.0244(3) Uani 1 1 d . . . Ru7 Ru 0.84678(5) 0.24885(6) 0.24972(3) 0.0228(2) Uani 1 1 d . . . Ru8 Ru 0.83094(5) 0.41433(6) 0.26128(3) 0.0218(3) Uani 1 1 d . . . Ru9 Ru 0.78524(5) 0.34687(6) 0.19128(3) 0.0238(3) Uani 1 1 d . . . Ru10 Ru 0.86220(5) 0.47727(6) 0.18297(3) 0.0240(3) Uani 1 1 d . . . C1 C 0.8546(8) 0.5321(8) 0.4497(4) 0.048(4) Uani 1 1 d . . . C2 C 0.7813(6) 0.5959(7) 0.3900(4) 0.030(3) Uani 1 1 d . . . C3 C 0.7381(7) 0.5746(8) 0.4694(4) 0.050(5) Uani 1 1 d . . . C4 C 0.7178(6) 0.7387(7) 0.4303(4) 0.039(4) Uani 1 1 d . . . C5 C 0.7118(6) 0.8181(7) 0.5028(4) 0.024(3) Uani 1 1 d . . . C6 C 0.9700(6) 0.6720(8) 0.5800(4) 0.035(4) Uani 1 1 d . . . C7 C 0.7838(6) 0.8733(7) 0.4346(3) 0.028(3) Uani 1 1 d . . . C8 C 0.7368(6) 0.6599(8) 0.5416(4) 0.029(3) Uani 1 1 d . . . C9 C 0.8337(6) 0.7233(7) 0.5786(4) 0.030(3) Uani 1 1 d . . . C10 C 0.8506(7) 0.5727(8) 0.5434(4) 0.038(4) Uani 1 1 d . . . C11 C 0.9826(6) 0.6191(8) 0.4974(4) 0.036(4) Uani 1 1 d . . . C12 C 0.8062(7) 0.8996(8) 0.5525(4) 0.041(4) Uani 1 1 d . . . C13 C 1.0242(7) 0.7645(8) 0.5145(4) 0.042(4) Uani 1 1 d . . . C14 C 0.9268(7) 0.8443(8) 0.5675(4) 0.037(4) Uani 1 1 d . . . C15 C 0.9013(6) 0.9079(8) 0.4925(4) 0.031(3) Uani 1 1 d . . . C16 C 0.8872(5) 0.7351(6) 0.4861(3) 0.017(3) Uani 1 1 d . . . C17 C 0.8620(5) 0.7330(6) 0.4468(3) 0.021(3) Uani 1 1 d . . . C18 C 0.8799(5) 0.7065(6) 0.4098(3) 0.021(3) Uani 1 1 d . . . C19 C 0.8534(5) 0.7374(6) 0.3692(3) 0.026(3) Uani 1 1 d . . . H19A H 0.8103 0.7518 0.3730 0.039 Uiso 1 1 calc R . . H19B H 0.8566 0.6958 0.3485 0.039 Uiso 1 1 calc R . . H19C H 0.8766 0.7841 0.3604 0.039 Uiso 1 1 calc R . . C20 C 0.9443(6) 0.6763(7) 0.4052(3) 0.018(3) Uani 1 1 d . . . C21 C 0.9927(6) 0.7249(8) 0.4163(4) 0.031(3) Uani 1 1 d . . . H21 H 0.9847 0.7752 0.4282 0.037 Uiso 1 1 calc R . . C22 C 1.0538(6) 0.7002(7) 0.4101(3) 0.031(3) Uani 1 1 d . . . H22 H 1.0866 0.7342 0.4176 0.038 Uiso 1 1 calc R . . C23 C 1.0665(6) 0.6266(7) 0.3930(3) 0.032(3) Uani 1 1 d U . . H23 H 1.1077 0.6093 0.3897 0.038 Uiso 1 1 calc R . . C24 C 1.0185(7) 0.5796(8) 0.3809(3) 0.035(4) Uani 1 1 d . . . H24 H 1.0266 0.5296 0.3687 0.042 Uiso 1 1 calc R . . C25 C 0.9587(7) 0.6039(7) 0.3863(3) 0.029(4) Uani 1 1 d . . . H25 H 0.9263 0.5708 0.3770 0.035 Uiso 1 1 calc R . . C26 C 1.0069(6) 0.2678(8) 0.3036(4) 0.032(4) Uani 1 1 d . . . C27 C 0.9935(6) 0.4289(8) 0.2863(4) 0.036(4) Uani 1 1 d . . . C28 C 0.9121(6) 0.3613(7) 0.3351(4) 0.033(4) Uani 1 1 d . . . C29 C 0.8800(6) 0.1973(7) 0.2954(4) 0.035(4) Uani 1 1 d . . . C30 C 0.7652(6) 0.2175(7) 0.2688(4) 0.027(3) Uani 1 1 d . . . C31 C 0.8595(6) 0.1588(7) 0.2153(4) 0.029(3) Uani 1 1 d . . . C32 C 0.8635(6) 0.5106(7) 0.2821(3) 0.024(3) Uani 1 1 d . . . C33 C 0.7902(6) 0.3795(7) 0.3097(4) 0.027(3) Uani 1 1 d . . . C34 C 0.7566(7) 0.4607(8) 0.2435(4) 0.037(4) Uani 1 1 d . . . C35 C 0.7046(6) 0.3085(7) 0.2052(4) 0.033(4) Uani 1 1 d . . . C36 C 0.7520(7) 0.4223(8) 0.1550(3) 0.033(4) Uani 1 1 d . . . C37 C 0.7990(6) 0.2730(8) 0.1498(4) 0.029(3) Uani 1 1 d . . . C38 C 0.8140(6) 0.5742(8) 0.1769(4) 0.035(4) Uani 1 1 d . . . C39 C 0.8833(6) 0.4732(7) 0.1280(4) 0.027(3) Uani 1 1 d . . . C40 C 0.9377(6) 0.5269(7) 0.1976(4) 0.030(3) Uani 1 1 d . . . C41 C 0.8779(6) 0.3724(6) 0.2078(3) 0.021(3) Uani 1 1 d . . . C42 C 0.9167(5) 0.3092(6) 0.2198(3) 0.016(3) Uani 1 1 d . . . C43 C 0.9785(5) 0.2987(7) 0.2166(3) 0.018(3) Uani 1 1 d . . . C44 C 1.0083(5) 0.2145(7) 0.2171(4) 0.030(3) Uani 1 1 d . . . H44A H 0.9825 0.1783 0.2328 0.045 Uiso 1 1 calc R . . H44B H 1.0491 0.2176 0.2296 0.045 Uiso 1 1 calc R . . H44C H 1.0122 0.1949 0.1891 0.045 Uiso 1 1 calc R . . C45 C 1.0193(5) 0.3546(7) 0.1926(4) 0.024(3) Uani 1 1 d . . . C46 C 1.0029(6) 0.3738(7) 0.1528(4) 0.029(2) Uani 1 1 d . . . H46 H 0.9667 0.3514 0.1415 0.035 Uiso 1 1 calc R . . C47 C 1.0385(6) 0.4258(6) 0.1291(3) 0.025(3) Uani 1 1 d . . . H47 H 1.0268 0.4385 0.1020 0.030 Uiso 1 1 calc R . . C48 C 1.0901(6) 0.4573(7) 0.1456(4) 0.031(4) Uani 1 1 d . . . H48 H 1.1147 0.4919 0.1297 0.037 Uiso 1 1 calc R . . C49 C 1.1079(6) 0.4404(6) 0.1850(4) 0.029(2) Uani 1 1 d . . . H49 H 1.1430 0.4654 0.1964 0.035 Uiso 1 1 calc R . . C50 C 1.0743(6) 0.3869(6) 0.2077(3) 0.027(3) Uani 1 1 d . . . H50 H 1.0885 0.3717 0.2339 0.033 Uiso 1 1 calc R . . O1 O 0.8826(5) 0.4754(5) 0.4528(3) 0.061(3) Uani 1 1 d . . . O2 O 0.7639(5) 0.5748(5) 0.3589(3) 0.054(3) Uani 1 1 d . . . O3 O 0.6967(5) 0.5422(5) 0.4822(3) 0.062(3) Uani 1 1 d . . . O4 O 0.6768(5) 0.7254(5) 0.4085(3) 0.059(3) Uani 1 1 d . . . O5 O 0.6716(4) 0.8418(5) 0.5230(3) 0.051(3) Uani 1 1 d . . . O6 O 0.9761(4) 0.6426(6) 0.6118(3) 0.057(3) Uani 1 1 d . . . O7 O 0.7886(4) 0.9276(5) 0.4148(2) 0.040(3) Uani 1 1 d . . . O8 O 0.6880(4) 0.6526(5) 0.5534(3) 0.043(2) Uani 1 1 d . . . O9 O 0.8356(4) 0.7344(5) 0.6132(2) 0.042(3) Uani 1 1 d . . . O10 O 0.8659(4) 0.5111(5) 0.5529(3) 0.049(3) Uani 1 1 d . . . O11 O 1.0045(5) 0.5685(5) 0.4787(3) 0.050(3) Uani 1 1 d . . . O12 O 0.7720(4) 0.9420(5) 0.5670(3) 0.059(3) Uani 1 1 d . . . O13 O 1.0697(4) 0.7958(6) 0.5105(3) 0.071(4) Uani 1 1 d . . . O14 O 0.9580(4) 0.8657(5) 0.5945(3) 0.046(3) Uani 1 1 d . . . O15 O 0.9244(5) 0.9543(5) 0.4732(3) 0.053(3) Uani 1 1 d . . . O27 O 1.0428(4) 0.2287(5) 0.3189(3) 0.044(3) Uani 1 1 d . . . O28 O 1.0227(4) 0.4848(6) 0.2879(3) 0.054(3) Uani 1 1 d . . . O29 O 0.8953(4) 0.3759(6) 0.3676(3) 0.056(3) Uani 1 1 d . . . O30 O 0.8940(4) 0.1567(5) 0.3230(2) 0.044(3) Uani 1 1 d . . . O31 O 0.7186(4) 0.1975(6) 0.2794(3) 0.056(3) Uani 1 1 d . . . O32 O 0.8675(5) 0.1059(5) 0.1945(2) 0.044(3) Uani 1 1 d . . . O33 O 0.8845(5) 0.5692(5) 0.2948(3) 0.048(3) Uani 1 1 d . . . O34 O 0.7626(4) 0.3598(5) 0.3376(2) 0.040(3) Uani 1 1 d . . . O35 O 0.7114(4) 0.4980(5) 0.2405(3) 0.045(3) Uani 1 1 d . . . O36 O 0.6564(4) 0.2904(6) 0.2130(3) 0.056(3) Uani 1 1 d . . . O37 O 0.7221(4) 0.4560(5) 0.1308(3) 0.051(3) Uani 1 1 d . . . O38 O 0.8063(4) 0.2258(5) 0.1247(2) 0.037(2) Uani 1 1 d . . . O39 O 0.7843(5) 0.6305(5) 0.1760(3) 0.060(3) Uani 1 1 d . . . O40 O 0.8977(4) 0.4683(5) 0.0946(3) 0.040(3) Uani 1 1 d . . . O41 O 0.9822(4) 0.5566(5) 0.2062(3) 0.037(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0348(7) 0.0213(6) 0.0243(6) -0.0005(5) 0.0010(6) -0.0052(6) Ru2 0.0224(6) 0.0228(6) 0.0249(6) -0.0006(5) -0.0006(5) 0.0012(5) Ru3 0.0273(7) 0.0237(6) 0.0223(6) 0.0006(5) 0.0020(6) 0.0022(6) Ru4 0.0263(7) 0.0297(6) 0.0271(6) 0.0007(5) -0.0025(6) 0.0062(6) Ru5 0.0261(7) 0.0232(6) 0.0272(6) -0.0041(5) -0.0009(6) 0.0023(6) Ru6 0.0249(7) 0.0252(6) 0.0231(6) -0.0024(5) -0.0016(5) 0.0022(6) Ru7 0.0246(6) 0.0194(5) 0.0245(5) 0.0022(5) 0.0025(6) -0.0009(5) Ru8 0.0205(6) 0.0204(5) 0.0247(6) -0.0019(5) 0.0014(5) 0.0013(5) Ru9 0.0201(6) 0.0255(6) 0.0257(6) 0.0014(5) 0.0003(5) -0.0034(5) Ru10 0.0228(6) 0.0186(5) 0.0305(6) 0.0027(5) 0.0026(6) 0.0006(5) C1 0.084(14) 0.035(9) 0.024(8) 0.004(7) 0.000(9) -0.008(10) C2 0.037(10) 0.023(8) 0.029(8) 0.005(7) 0.002(7) 0.001(7) C3 0.066(12) 0.024(8) 0.059(10) -0.014(8) 0.031(10) -0.022(8) C4 0.034(9) 0.028(8) 0.054(10) 0.002(7) 0.002(8) 0.004(8) C5 0.023(8) 0.023(7) 0.026(8) 0.005(6) -0.007(7) 0.003(7) C6 0.032(9) 0.030(8) 0.044(9) -0.011(8) -0.015(8) 0.017(8) C7 0.041(10) 0.023(8) 0.019(8) -0.004(6) -0.008(7) 0.008(8) C8 0.023(8) 0.029(8) 0.036(8) -0.006(7) -0.001(7) 0.008(8) C9 0.026(8) 0.031(8) 0.033(8) 0.009(7) 0.002(7) 0.004(7) C10 0.049(11) 0.030(8) 0.034(9) -0.014(7) 0.007(7) -0.008(8) C11 0.042(10) 0.040(9) 0.026(8) 0.011(8) -0.007(8) -0.011(8) C12 0.035(10) 0.053(10) 0.034(9) -0.010(8) 0.006(8) 0.003(8) C13 0.046(10) 0.045(10) 0.036(9) -0.019(7) 0.000(8) 0.009(9) C14 0.063(12) 0.032(8) 0.018(8) 0.016(7) 0.018(7) 0.021(9) C15 0.017(8) 0.052(10) 0.023(8) -0.005(7) -0.006(7) 0.006(8) C16 0.023(7) 0.012(7) 0.016(7) 0.004(5) 0.012(6) 0.001(6) C17 0.017(7) 0.023(7) 0.023(7) 0.007(6) -0.009(6) -0.012(6) C18 0.022(8) 0.017(7) 0.024(7) 0.004(6) -0.011(6) 0.008(6) C19 0.032(9) 0.022(7) 0.024(7) -0.001(6) -0.004(7) 0.000(7) C20 0.024(8) 0.022(7) 0.008(6) 0.009(6) 0.001(6) 0.009(7) C21 0.019(8) 0.033(9) 0.040(8) 0.009(7) 0.005(7) 0.000(8) C22 0.032(9) 0.031(8) 0.031(8) 0.013(7) 0.000(7) -0.007(7) C23 0.024(7) 0.035(7) 0.038(7) -0.001(6) 0.002(6) 0.023(6) C24 0.058(11) 0.026(8) 0.020(8) 0.002(7) 0.009(8) 0.013(9) C25 0.050(11) 0.017(8) 0.020(7) -0.001(6) 0.007(7) -0.004(7) C26 0.031(9) 0.034(9) 0.031(9) 0.003(7) -0.010(7) -0.004(8) C27 0.015(9) 0.044(10) 0.050(9) -0.014(8) -0.005(8) 0.005(8) C28 0.052(11) 0.030(8) 0.017(7) 0.005(7) 0.003(7) -0.002(8) C29 0.030(9) 0.038(9) 0.036(8) -0.008(7) 0.003(7) -0.008(8) C30 0.033(9) 0.024(7) 0.025(8) 0.006(6) -0.001(7) 0.013(8) C31 0.027(8) 0.025(8) 0.036(8) 0.023(7) -0.005(7) -0.006(8) C32 0.031(9) 0.022(7) 0.019(7) -0.010(6) -0.002(6) 0.007(7) C33 0.023(9) 0.040(8) 0.019(7) -0.003(7) 0.004(7) 0.004(7) C34 0.036(10) 0.034(9) 0.041(9) 0.002(7) 0.021(8) -0.002(8) C35 0.036(10) 0.034(9) 0.029(8) -0.008(6) 0.015(7) 0.002(8) C36 0.039(10) 0.040(9) 0.019(7) 0.009(7) -0.006(7) -0.005(8) C37 0.021(8) 0.041(9) 0.026(8) 0.009(7) -0.001(7) 0.005(8) C38 0.031(9) 0.033(9) 0.041(9) -0.001(7) 0.001(8) 0.002(8) C39 0.020(8) 0.022(7) 0.040(9) 0.008(7) -0.001(7) -0.005(7) C40 0.022(9) 0.028(8) 0.041(9) 0.004(7) 0.008(7) 0.007(8) C41 0.029(8) 0.013(6) 0.020(7) -0.005(6) -0.009(6) -0.011(6) C42 0.022(8) 0.010(6) 0.017(7) -0.007(5) 0.000(6) 0.004(6) C43 0.018(8) 0.022(7) 0.012(7) 0.003(6) 0.001(6) 0.001(7) C44 0.012(8) 0.037(8) 0.041(8) -0.004(7) 0.002(7) 0.004(7) C45 0.015(8) 0.032(8) 0.025(8) -0.007(6) -0.002(6) -0.002(7) C46 0.018(6) 0.027(5) 0.042(6) -0.011(5) 0.000(5) -0.011(5) C47 0.033(9) 0.020(7) 0.022(7) 0.001(6) -0.007(7) 0.003(7) C48 0.013(8) 0.039(8) 0.041(9) -0.014(7) 0.021(7) -0.005(7) C49 0.018(6) 0.027(5) 0.042(6) -0.011(5) 0.000(5) -0.011(5) C50 0.040(10) 0.022(7) 0.020(7) 0.002(6) 0.000(7) 0.009(7) O1 0.083(9) 0.034(6) 0.065(7) 0.005(6) -0.006(6) 0.015(7) O2 0.069(9) 0.054(7) 0.038(6) -0.010(6) -0.005(6) -0.027(6) O3 0.089(9) 0.050(7) 0.048(7) -0.027(5) 0.021(6) -0.050(7) O4 0.048(7) 0.049(7) 0.079(8) -0.004(6) -0.038(6) 0.006(6) O5 0.037(6) 0.057(6) 0.060(6) -0.004(6) 0.020(6) 0.014(6) O6 0.057(8) 0.060(7) 0.055(7) 0.010(6) -0.023(6) 0.017(6) O7 0.064(8) 0.026(5) 0.031(6) 0.002(4) 0.004(5) 0.002(6) O8 0.036(6) 0.044(6) 0.048(6) -0.004(5) 0.000(5) -0.011(6) O9 0.057(7) 0.052(6) 0.019(5) -0.002(5) 0.002(5) -0.004(6) O10 0.061(8) 0.019(5) 0.069(7) 0.010(5) -0.005(6) 0.007(6) O11 0.067(8) 0.042(6) 0.041(7) 0.009(5) 0.008(6) 0.020(6) O12 0.051(8) 0.062(8) 0.064(8) -0.034(6) -0.001(6) 0.011(6) O13 0.025(6) 0.083(9) 0.107(10) -0.016(7) 0.018(6) -0.023(6) O14 0.044(7) 0.042(6) 0.053(7) -0.009(5) -0.028(6) 0.002(5) O15 0.071(8) 0.051(7) 0.037(6) 0.020(5) 0.001(6) -0.009(6) O27 0.038(7) 0.053(7) 0.042(6) -0.002(5) 0.006(5) 0.004(6) O28 0.048(8) 0.050(7) 0.065(7) -0.022(6) 0.000(6) -0.021(6) O29 0.046(7) 0.089(8) 0.032(6) -0.011(6) -0.003(6) 0.005(6) O30 0.053(7) 0.032(5) 0.046(6) 0.026(5) -0.009(5) 0.000(5) O31 0.035(7) 0.068(8) 0.065(7) 0.000(6) 0.021(6) -0.013(6) O32 0.063(8) 0.020(5) 0.048(6) -0.015(5) 0.005(6) -0.001(5) O33 0.059(7) 0.035(6) 0.050(6) -0.025(5) -0.009(5) -0.002(6) O34 0.045(7) 0.039(6) 0.035(6) 0.007(5) 0.001(5) -0.010(5) O35 0.030(6) 0.051(7) 0.053(6) 0.003(5) 0.004(5) 0.015(6) O36 0.036(7) 0.067(7) 0.065(7) -0.016(6) 0.017(6) -0.024(6) O37 0.049(8) 0.054(7) 0.051(7) 0.012(5) -0.011(6) -0.017(6) O38 0.032(6) 0.047(6) 0.031(5) -0.008(5) -0.001(5) 0.003(5) O39 0.058(8) 0.031(6) 0.091(8) 0.001(6) 0.004(6) 0.018(6) O40 0.036(7) 0.042(6) 0.041(6) 0.003(5) -0.003(5) -0.005(5) O41 0.023(6) 0.030(6) 0.057(7) -0.009(5) -0.005(5) -0.004(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C3 1.888(14) . ? Ru1 C1 1.899(15) . ? Ru1 C2 1.913(13) . ? Ru1 C17 2.206(10) . ? Ru1 C18 2.410(12) . ? Ru1 Ru2 2.8093(14) . ? Ru1 Ru3 2.8715(14) . ? Ru2 C4 1.882(15) . ? Ru2 C7 1.898(12) . ? Ru2 C5 1.937(13) . ? Ru2 C17 2.142(12) . ? Ru2 C16 2.620(12) . ? Ru2 Ru3 2.8179(14) . ? Ru2 Ru5 2.8880(15) . ? Ru3 C9 1.902(13) . ? Ru3 C10 1.936(14) . ? Ru3 C8 1.938(13) . ? Ru3 C16 2.187(10) . ? Ru3 Ru5 2.7616(14) . ? Ru3 Ru4 2.8562(15) . ? Ru4 C11 1.877(15) . ? Ru4 C13 1.908(16) . ? Ru4 C6 1.929(13) . ? Ru4 C16 1.956(11) . ? Ru4 Ru5 2.7869(14) . ? Ru5 C15 1.891(14) . ? Ru5 C14 1.913(15) . ? Ru5 C12 1.946(14) . ? Ru5 C16 2.131(10) . ? Ru5 C9 2.579(12) . ? Ru6 C27 1.876(14) . ? Ru6 C28 1.903(12) . ? Ru6 C26 1.941(14) . ? Ru6 C42 2.199(11) . ? Ru6 C43 2.387(11) . ? Ru6 Ru7 2.8139(15) . ? Ru6 Ru8 2.8656(15) . ? Ru7 C29 1.879(14) . ? Ru7 C31 1.914(14) . ? Ru7 C30 1.958(14) . ? Ru7 C42 2.079(11) . ? Ru7 C41 2.587(11) . ? Ru7 Ru8 2.8369(14) . ? Ru7 Ru9 2.8664(14) . ? Ru8 C34 1.891(15) . ? Ru8 C32 1.900(12) . ? Ru8 C33 1.913(12) . ? Ru8 C41 2.152(11) . ? Ru8 Ru9 2.7523(14) . ? Ru8 Ru10 2.8655(14) . ? Ru9 C37 1.869(13) . ? Ru9 C36 1.887(13) . ? Ru9 C35 1.928(14) . ? Ru9 C41 2.135(12) . ? Ru9 Ru10 2.7788(15) . ? Ru10 C39 1.865(13) . ? Ru10 C40 1.907(14) . ? Ru10 C38 1.953(14) . ? Ru10 C41 1.978(11) . ? C1 O1 1.139(14) . ? C2 O2 1.148(12) . ? C3 O3 1.135(14) . ? C4 O4 1.167(14) . ? C5 O5 1.169(12) . ? C6 O6 1.162(13) . ? C7 O7 1.128(12) . ? C8 O8 1.139(13) . ? C9 O9 1.155(12) . ? C10 O10 1.134(13) . ? C11 O11 1.155(14) . ? C12 O12 1.137(13) . ? C13 O13 1.130(14) . ? C14 O14 1.174(14) . ? C15 O15 1.126(13) . ? C16 C17 1.405(13) . ? C17 C18 1.353(14) . ? C18 C20 1.499(15) . ? C18 C19 1.542(13) . ? C20 C21 1.386(15) . ? C20 C25 1.405(14) . ? C21 C22 1.410(16) . ? C22 C23 1.389(15) . ? C23 C24 1.371(16) . ? C24 C25 1.379(17) . ? C26 O27 1.137(13) . ? C27 O28 1.138(14) . ? C28 O29 1.155(12) . ? C29 O30 1.176(13) . ? C30 O31 1.126(13) . ? C31 O32 1.136(13) . ? C32 O33 1.165(12) . ? C33 O34 1.145(12) . ? C34 O35 1.173(14) . ? C35 O36 1.124(14) . ? C36 O37 1.175(13) . ? C37 O38 1.157(12) . ? C38 O39 1.150(13) . ? C39 O40 1.143(12) . ? C40 O41 1.127(13) . ? C41 C42 1.415(14) . ? C42 C43 1.364(14) . ? C43 C45 1.517(15) . ? C43 C44 1.561(14) . ? C45 C46 1.392(14) . ? C45 C50 1.407(15) . ? C46 C47 1.408(14) . ? C47 C48 1.358(15) . ? C48 C49 1.381(15) . ? C49 C50 1.380(14) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 Ru1 C1 91.7(6) . . ? C3 Ru1 C2 94.8(6) . . ? C1 Ru1 C2 92.3(5) . . ? C3 Ru1 C17 141.7(5) . . ? C1 Ru1 C17 111.2(5) . . ? C2 Ru1 C17 113.6(5) . . ? C3 Ru1 C18 170.4(5) . . ? C1 Ru1 C18 97.9(5) . . ? C2 Ru1 C18 84.1(5) . . ? C17 Ru1 C18 33.7(3) . . ? C3 Ru1 Ru2 96.9(4) . . ? C1 Ru1 Ru2 150.6(4) . . ? C2 Ru1 Ru2 114.8(4) . . ? C17 Ru1 Ru2 48.8(3) . . ? C18 Ru1 Ru2 75.1(3) . . ? C3 Ru1 Ru3 79.3(4) . . ? C1 Ru1 Ru3 95.0(4) . . ? C2 Ru1 Ru3 170.7(4) . . ? C17 Ru1 Ru3 68.9(3) . . ? C18 Ru1 Ru3 100.6(3) . . ? Ru2 Ru1 Ru3 59.46(3) . . ? C4 Ru2 C7 90.8(5) . . ? C4 Ru2 C5 91.4(5) . . ? C7 Ru2 C5 97.7(5) . . ? C4 Ru2 C17 104.7(5) . . ? C7 Ru2 C17 93.3(5) . . ? C5 Ru2 C17 160.4(4) . . ? C4 Ru2 C16 131.9(4) . . ? C7 Ru2 C16 107.0(5) . . ? C5 Ru2 C16 128.1(4) . . ? C17 Ru2 C16 32.4(3) . . ? C4 Ru2 Ru1 68.6(4) . . ? C7 Ru2 Ru1 127.1(3) . . ? C5 Ru2 Ru1 129.5(3) . . ? C17 Ru2 Ru1 50.7(3) . . ? C16 Ru2 Ru1 65.1(2) . . ? C4 Ru2 Ru3 116.8(4) . . ? C7 Ru2 Ru3 150.6(4) . . ? C5 Ru2 Ru3 92.1(3) . . ? C17 Ru2 Ru3 70.8(3) . . ? C16 Ru2 Ru3 47.3(2) . . ? Ru1 Ru2 Ru3 61.37(3) . . ? C4 Ru2 Ru5 174.7(4) . . ? C7 Ru2 Ru5 94.5(4) . . ? C5 Ru2 Ru5 88.9(3) . . ? C17 Ru2 Ru5 74.1(3) . . ? C16 Ru2 Ru5 45.2(2) . . ? Ru1 Ru2 Ru5 107.25(4) . . ? Ru3 Ru2 Ru5 57.88(3) . . ? C9 Ru3 C10 94.4(5) . . ? C9 Ru3 C8 87.7(5) . . ? C10 Ru3 C8 96.2(6) . . ? C9 Ru3 C16 105.6(5) . . ? C10 Ru3 C16 111.9(5) . . ? C8 Ru3 C16 147.4(5) . . ? C9 Ru3 Ru5 64.1(3) . . ? C10 Ru3 Ru5 137.4(4) . . ? C8 Ru3 Ru5 117.6(4) . . ? C16 Ru3 Ru5 49.4(3) . . ? C9 Ru3 Ru2 114.4(3) . . ? C10 Ru3 Ru2 151.2(3) . . ? C8 Ru3 Ru2 85.8(4) . . ? C16 Ru3 Ru2 61.6(3) . . ? Ru5 Ru3 Ru2 62.33(4) . . ? C9 Ru3 Ru4 78.6(4) . . ? C10 Ru3 Ru4 81.3(4) . . ? C8 Ru3 Ru4 165.8(3) . . ? C16 Ru3 Ru4 43.2(3) . . ? Ru5 Ru3 Ru4 59.46(3) . . ? Ru2 Ru3 Ru4 103.22(4) . . ? C9 Ru3 Ru1 172.9(3) . . ? C10 Ru3 Ru1 92.1(3) . . ? C8 Ru3 Ru1 94.5(3) . . ? C16 Ru3 Ru1 69.1(3) . . ? Ru5 Ru3 Ru1 109.04(4) . . ? Ru2 Ru3 Ru1 59.17(3) . . ? Ru4 Ru3 Ru1 99.54(4) . . ? C11 Ru4 C13 90.0(6) . . ? C11 Ru4 C6 97.9(5) . . ? C13 Ru4 C6 98.6(6) . . ? C11 Ru4 C16 97.3(5) . . ? C13 Ru4 C16 110.1(5) . . ? C6 Ru4 C16 147.4(5) . . ? C11 Ru4 Ru5 147.0(4) . . ? C13 Ru4 Ru5 100.4(4) . . ? C6 Ru4 Ru5 111.2(4) . . ? C16 Ru4 Ru5 49.7(3) . . ? C11 Ru4 Ru3 103.1(4) . . ? C13 Ru4 Ru3 156.8(4) . . ? C6 Ru4 Ru3 98.5(4) . . ? C16 Ru4 Ru3 49.9(3) . . ? Ru5 Ru4 Ru3 58.58(4) . . ? C15 Ru5 C14 92.3(5) . . ? C15 Ru5 C12 96.5(5) . . ? C14 Ru5 C12 94.4(5) . . ? C15 Ru5 C16 93.7(4) . . ? C14 Ru5 C16 112.3(5) . . ? C12 Ru5 C16 151.0(5) . . ? C15 Ru5 C9 170.8(5) . . ? C14 Ru5 C9 78.9(5) . . ? C12 Ru5 C9 87.1(5) . . ? C16 Ru5 C9 87.1(4) . . ? C15 Ru5 Ru3 142.7(4) . . ? C14 Ru5 Ru3 111.0(4) . . ? C12 Ru5 Ru3 109.7(4) . . ? C16 Ru5 Ru3 51.1(3) . . ? C9 Ru5 Ru3 41.5(3) . . ? C15 Ru5 Ru4 103.7(4) . . ? C14 Ru5 Ru4 68.7(4) . . ? C12 Ru5 Ru4 153.8(4) . . ? C16 Ru5 Ru4 44.4(3) . . ? C9 Ru5 Ru4 70.5(3) . . ? Ru3 Ru5 Ru4 61.96(4) . . ? C15 Ru5 Ru2 94.6(4) . . ? C14 Ru5 Ru2 170.4(4) . . ? C12 Ru5 Ru2 91.3(4) . . ? C16 Ru5 Ru2 60.7(3) . . ? C9 Ru5 Ru2 93.8(3) . . ? Ru3 Ru5 Ru2 59.79(3) . . ? Ru4 Ru5 Ru2 103.18(4) . . ? C27 Ru6 C28 89.0(6) . . ? C27 Ru6 C26 93.9(5) . . ? C28 Ru6 C26 93.4(5) . . ? C27 Ru6 C42 113.5(5) . . ? C28 Ru6 C42 142.8(5) . . ? C26 Ru6 C42 113.0(5) . . ? C27 Ru6 C43 96.1(5) . . ? C28 Ru6 C43 174.9(5) . . ? C26 Ru6 C43 86.1(5) . . ? C42 Ru6 C43 34.3(4) . . ? C27 Ru6 Ru7 153.5(4) . . ? C28 Ru6 Ru7 100.5(4) . . ? C26 Ru6 Ru7 110.0(4) . . ? C42 Ru6 Ru7 47.1(3) . . ? C43 Ru6 Ru7 75.0(3) . . ? C27 Ru6 Ru8 98.3(4) . . ? C28 Ru6 Ru8 79.3(4) . . ? C26 Ru6 Ru8 165.6(4) . . ? C42 Ru6 Ru8 68.8(3) . . ? C43 Ru6 Ru8 100.1(3) . . ? Ru7 Ru6 Ru8 59.92(4) . . ? C29 Ru7 C31 92.8(5) . . ? C29 Ru7 C30 88.2(5) . . ? C31 Ru7 C30 96.1(5) . . ? C29 Ru7 C42 108.7(5) . . ? C31 Ru7 C42 90.2(5) . . ? C30 Ru7 C42 161.6(5) . . ? C29 Ru7 C41 134.1(5) . . ? C31 Ru7 C41 106.7(4) . . ? C30 Ru7 C41 128.7(4) . . ? C42 Ru7 C41 33.1(4) . . ? C29 Ru7 Ru6 69.6(4) . . ? C31 Ru7 Ru6 122.8(4) . . ? C30 Ru7 Ru6 134.8(4) . . ? C42 Ru7 Ru6 50.7(3) . . ? C41 Ru7 Ru6 64.9(2) . . ? C29 Ru7 Ru8 113.2(4) . . ? C31 Ru7 Ru8 151.3(3) . . ? C30 Ru7 Ru8 96.4(4) . . ? C42 Ru7 Ru8 70.8(3) . . ? C41 Ru7 Ru8 46.5(2) . . ? Ru6 Ru7 Ru8 60.94(4) . . ? C29 Ru7 Ru9 169.0(4) . . ? C31 Ru7 Ru9 97.4(3) . . ? C30 Ru7 Ru9 86.9(3) . . ? C42 Ru7 Ru9 75.2(3) . . ? C41 Ru7 Ru9 45.7(3) . . ? Ru6 Ru7 Ru9 107.49(4) . . ? Ru8 Ru7 Ru9 57.71(3) . . ? C34 Ru8 C32 94.5(5) . . ? C34 Ru8 C33 89.2(5) . . ? C32 Ru8 C33 97.8(5) . . ? C34 Ru8 C41 106.9(5) . . ? C32 Ru8 C41 113.4(5) . . ? C33 Ru8 C41 142.9(4) . . ? C34 Ru8 Ru9 66.6(4) . . ? C32 Ru8 Ru9 142.1(3) . . ? C33 Ru8 Ru9 113.5(4) . . ? C41 Ru8 Ru9 49.8(3) . . ? C34 Ru8 Ru7 118.0(4) . . ? C32 Ru8 Ru7 147.5(4) . . ? C33 Ru8 Ru7 82.3(4) . . ? C41 Ru8 Ru7 60.6(3) . . ? Ru9 Ru8 Ru7 61.69(4) . . ? C34 Ru8 Ru10 76.9(4) . . ? C32 Ru8 Ru10 85.3(3) . . ? C33 Ru8 Ru10 165.9(4) . . ? C41 Ru8 Ru10 43.6(3) . . ? Ru9 Ru8 Ru10 59.25(4) . . ? Ru7 Ru8 Ru10 102.42(4) . . ? C34 Ru8 Ru6 175.7(4) . . ? C32 Ru8 Ru6 88.5(4) . . ? C33 Ru8 Ru6 93.4(4) . . ? C41 Ru8 Ru6 69.0(3) . . ? Ru9 Ru8 Ru6 109.23(4) . . ? Ru7 Ru8 Ru6 59.13(3) . . ? Ru10 Ru8 Ru6 100.39(4) . . ? C37 Ru9 C36 92.9(5) . . ? C37 Ru9 C35 95.4(5) . . ? C36 Ru9 C35 91.5(6) . . ? C37 Ru9 C41 99.7(5) . . ? C36 Ru9 C41 112.8(5) . . ? C35 Ru9 C41 150.4(5) . . ? C37 Ru9 Ru8 145.7(4) . . ? C36 Ru9 Ru8 112.8(4) . . ? C35 Ru9 Ru8 105.7(4) . . ? C41 Ru9 Ru8 50.3(3) . . ? C37 Ru9 Ru10 111.0(4) . . ? C36 Ru9 Ru10 68.7(4) . . ? C35 Ru9 Ru10 147.1(4) . . ? C41 Ru9 Ru10 45.2(3) . . ? Ru8 Ru9 Ru10 62.40(4) . . ? C37 Ru9 Ru7 91.7(3) . . ? C36 Ru9 Ru7 172.3(4) . . ? C35 Ru9 Ru7 94.3(4) . . ? C41 Ru9 Ru7 60.2(3) . . ? Ru8 Ru9 Ru7 60.61(4) . . ? Ru10 Ru9 Ru7 103.86(4) . . ? C39 Ru10 C40 92.7(5) . . ? C39 Ru10 C38 93.7(5) . . ? C40 Ru10 C38 97.0(5) . . ? C39 Ru10 C41 108.9(5) . . ? C40 Ru10 C41 98.0(5) . . ? C38 Ru10 C41 152.1(5) . . ? C39 Ru10 Ru9 102.4(4) . . ? C40 Ru10 Ru9 147.4(4) . . ? C38 Ru10 Ru9 110.4(4) . . ? C41 Ru10 Ru9 49.9(3) . . ? C39 Ru10 Ru8 156.1(4) . . ? C40 Ru10 Ru8 98.1(4) . . ? C38 Ru10 Ru8 105.9(4) . . ? C41 Ru10 Ru8 48.6(3) . . ? Ru9 Ru10 Ru8 58.34(3) . . ? O1 C1 Ru1 178.1(14) . . ? O2 C2 Ru1 175.0(12) . . ? O3 C3 Ru1 175.2(13) . . ? O4 C4 Ru2 168.3(12) . . ? O5 C5 Ru2 177.0(10) . . ? O6 C6 Ru4 170.6(12) . . ? O7 C7 Ru2 178.5(11) . . ? O8 C8 Ru3 174.6(11) . . ? O9 C9 Ru3 163.4(10) . . ? O9 C9 Ru5 122.2(9) . . ? Ru3 C9 Ru5 74.4(4) . . ? O10 C10 Ru3 178.0(13) . . ? O11 C11 Ru4 175.5(12) . . ? O12 C12 Ru5 178.1(13) . . ? O13 C13 Ru4 174.7(14) . . ? O14 C14 Ru5 167.3(11) . . ? O15 C15 Ru5 177.4(12) . . ? C17 C16 Ru4 151.8(9) . . ? C17 C16 Ru5 120.3(8) . . ? Ru4 C16 Ru5 85.9(4) . . ? C17 C16 Ru3 107.0(8) . . ? Ru4 C16 Ru3 87.0(4) . . ? Ru5 C16 Ru3 79.5(3) . . ? C17 C16 Ru2 54.7(6) . . ? Ru4 C16 Ru2 152.4(5) . . ? Ru5 C16 Ru2 74.1(3) . . ? Ru3 C16 Ru2 71.1(3) . . ? C18 C17 C16 136.1(11) . . ? C18 C17 Ru2 130.8(8) . . ? C16 C17 Ru2 92.9(7) . . ? C18 C17 Ru1 81.4(7) . . ? C16 C17 Ru1 106.1(7) . . ? Ru2 C17 Ru1 80.5(4) . . ? C17 C18 C20 118.2(10) . . ? C17 C18 C19 123.8(10) . . ? C20 C18 C19 112.3(9) . . ? C17 C18 Ru1 64.8(6) . . ? C20 C18 Ru1 118.7(7) . . ? C19 C18 Ru1 110.2(7) . . ? C21 C20 C25 117.4(12) . . ? C21 C20 C18 119.1(10) . . ? C25 C20 C18 123.3(12) . . ? C20 C21 C22 120.5(12) . . ? C23 C22 C21 120.7(13) . . ? C24 C23 C22 118.7(13) . . ? C23 C24 C25 120.9(12) . . ? C24 C25 C20 121.8(13) . . ? O27 C26 Ru6 174.8(12) . . ? O28 C27 Ru6 178.4(14) . . ? O29 C28 Ru6 177.0(12) . . ? O30 C29 Ru7 169.9(11) . . ? O31 C30 Ru7 178.1(12) . . ? O32 C31 Ru7 179.0(12) . . ? O33 C32 Ru8 178.8(12) . . ? O34 C33 Ru8 176.1(11) . . ? O35 C34 Ru8 165.3(12) . . ? O36 C35 Ru9 176.1(13) . . ? O37 C36 Ru9 165.1(12) . . ? O38 C37 Ru9 178.0(11) . . ? O39 C38 Ru10 175.4(12) . . ? O40 C39 Ru10 177.3(12) . . ? O41 C40 Ru10 179.6(14) . . ? C42 C41 Ru10 153.0(9) . . ? C42 C41 Ru9 119.0(8) . . ? Ru10 C41 Ru9 84.9(4) . . ? C42 C41 Ru8 107.7(7) . . ? Ru10 C41 Ru8 87.8(4) . . ? Ru9 C41 Ru8 79.9(4) . . ? C42 C41 Ru7 53.3(6) . . ? Ru10 C41 Ru7 153.4(6) . . ? Ru9 C41 Ru7 74.1(3) . . ? Ru8 C41 Ru7 72.9(3) . . ? C43 C42 C41 131.8(11) . . ? C43 C42 Ru7 134.2(9) . . ? C41 C42 Ru7 93.6(8) . . ? C43 C42 Ru6 80.4(7) . . ? C41 C42 Ru6 104.8(7) . . ? Ru7 C42 Ru6 82.2(4) . . ? C42 C43 C45 122.7(10) . . ? C42 C43 C44 121.9(10) . . ? C45 C43 C44 109.0(9) . . ? C42 C43 Ru6 65.3(6) . . ? C45 C43 Ru6 119.0(8) . . ? C44 C43 Ru6 112.0(7) . . ? C46 C45 C50 117.4(11) . . ? C46 C45 C43 118.8(11) . . ? C50 C45 C43 123.8(11) . . ? C45 C46 C47 121.5(11) . . ? C48 C47 C46 118.6(11) . . ? C47 C48 C49 121.8(12) . . ? C50 C49 C48 119.4(12) . . ? C49 C50 C45 121.0(11) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 23.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.772 _refine_diff_density_min -0.819 _refine_diff_density_rms 0.192 #===END