Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 ] data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name 'Chak Po Lau' 'Man Lok Man' 'Siu Man Ng' 'Zhongyuan Zho' _publ_contact_author_name 'Prof Chak Po Lau' _publ_contact_author_address ; Dept. of Applied Biology and Chemical Technology The Hong Kong Polytechnic University Hung Hom Kowloon Hong Kong CHINA ; _publ_contact_author_email BCCPLAU@POLYU.EDU.HK _publ_section_title ; Synthesis, Characterization, and Reactivity of Heterobimetallic Complexes (n5-C5R5)Ru(CO)(u-dppm)M(CO)2(n5-C5H5) (R = H, CH3; M = Mo, W). Interconversion of Hydrogen/Carbon Dioxide and Formic Acid by these Complexes ; data_CpRu(CO)(dppm)Mo(CO)2Cp _database_code_CSD 211626 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety CpRu(CO)(dppm)Mo(CO)2Cp _chemical_formula_sum 'C38 H32 Mo O3 P2 Ru' _chemical_formula_weight 795.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 15.198(3) _cell_length_b 17.865(4) _cell_length_c 24.564(5) _cell_angle_alpha 90.00 _cell_angle_beta 98.92(3) _cell_angle_gamma 90.00 _cell_volume 6589(2) _cell_formula_units_Z 8 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 4344 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27.5 _exptl_crystal_description PRISM _exptl_crystal_colour RED _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.604 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3200 _exptl_absorpt_coefficient_mu 0.973 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8292 _exptl_absorpt_correction_T_max 0.8758 _exptl_absorpt_process_details 'SADABS; Sheldrick 1996' _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD Detector' _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20989 _diffrn_reflns_av_R_equivalents 0.0515 _diffrn_reflns_av_sigmaI/netI 0.0555 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 27.50 _reflns_number_total 7532 _reflns_number_gt 5404 _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^)+(0.0300P)^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 7532 _refine_ls_number_parameters 406 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0574 _refine_ls_R_factor_gt 0.0383 _refine_ls_wR_factor_ref 0.0841 _refine_ls_wR_factor_gt 0.0790 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _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 0.273110(18) -0.056696(16) 0.582744(11) 0.04136(9) Uani 1 1 d . . . Mo1 Mo 0.130436(17) 0.040443(16) 0.619971(11) 0.03761(9) Uani 1 1 d . . . P1 P 0.25406(5) 0.10208(5) 0.67740(3) 0.03261(18) Uani 1 1 d . . . P2 P 0.38501(5) 0.01816(5) 0.62275(3) 0.03441(19) Uani 1 1 d . . . O1 O 0.15281(19) 0.08093(18) 0.49954(10) 0.0784(9) Uani 1 1 d . . . O2 O 0.05717(19) 0.20075(17) 0.60028(13) 0.0828(9) Uani 1 1 d . . . O3 O 0.26944(18) -0.11930(17) 0.69580(11) 0.0740(8) Uani 1 1 d . . . C1 C 0.0748(3) -0.0803(3) 0.6425(2) 0.0694(12) Uani 1 1 d . . . H1A H 0.1060 -0.1281 0.6409 0.083 Uiso 1 1 calc R . . C2 C 0.0158(3) -0.0484(3) 0.5992(2) 0.0750(13) Uani 1 1 d . . . H2A H -0.0040 -0.0712 0.5631 0.090 Uiso 1 1 calc R . . C3 C -0.0184(2) 0.0175(3) 0.6195(2) 0.0719(13) Uani 1 1 d . . . H3A H -0.0676 0.0475 0.6002 0.086 Uiso 1 1 calc R . . C4 C 0.0209(3) 0.0263(3) 0.67495(19) 0.0693(12) Uani 1 1 d . . . H4A H 0.0039 0.0637 0.7007 0.083 Uiso 1 1 calc R . . C5 C 0.0797(3) -0.0343(3) 0.68880(18) 0.0652(11) Uani 1 1 d . . . H5A H 0.1128 -0.0451 0.7255 0.078 Uiso 1 1 calc R . . C6 C 0.2560(4) -0.0619(3) 0.49011(17) 0.0803(14) Uani 1 1 d . . . H6A H 0.2458 -0.0193 0.4647 0.096 Uiso 1 1 calc R . . C7 C 0.1904(3) -0.1069(3) 0.50795(19) 0.0853(15) Uani 1 1 d . . . H7A H 0.1260 -0.1006 0.4974 0.102 Uiso 1 1 calc R . . C8 C 0.2317(4) -0.1650(3) 0.5397(2) 0.0838(15) Uani 1 1 d . . . H8A H 0.2015 -0.2066 0.5550 0.101 Uiso 1 1 calc R . . C9 C 0.3233(4) -0.1570(3) 0.5422(2) 0.0839(14) Uani 1 1 d . . . H9A H 0.3688 -0.1922 0.5593 0.101 Uiso 1 1 calc R . . C10 C 0.3383(3) -0.0933(3) 0.51127(18) 0.0785(14) Uani 1 1 d . . . H10A H 0.3963 -0.0763 0.5034 0.094 Uiso 1 1 calc R . . C11 C 0.36422(19) 0.05537(18) 0.68925(12) 0.0365(7) Uani 1 1 d . . . H11A H 0.4103 0.0909 0.7036 0.044 Uiso 1 1 calc R . . H11B H 0.3642 0.0151 0.7157 0.044 Uiso 1 1 calc R . . C12 C 0.2306(2) 0.12080(19) 0.74733(13) 0.0399(8) Uani 1 1 d . . . C13 C 0.1647(3) 0.1723(2) 0.75330(16) 0.0670(12) Uani 1 1 d . . . H13A H 0.1337 0.1951 0.7220 0.080 Uiso 1 1 calc R . . C14 C 0.1437(3) 0.1906(2) 0.80414(17) 0.0744(13) Uani 1 1 d . . . H14A H 0.0994 0.2257 0.8070 0.089 Uiso 1 1 calc R . . C15 C 0.1880(3) 0.1574(3) 0.85029(17) 0.0750(13) Uani 1 1 d . . . H15A H 0.1742 0.1697 0.8848 0.090 Uiso 1 1 calc R . . C16 C 0.2528(3) 0.1060(3) 0.84559(17) 0.0948(17) Uani 1 1 d . . . H16A H 0.2832 0.0831 0.8770 0.114 Uiso 1 1 calc R . . C17 C 0.2735(3) 0.0877(3) 0.79433(15) 0.0714(13) Uani 1 1 d . . . H17A H 0.3175 0.0522 0.7917 0.086 Uiso 1 1 calc R . . C18 C 0.29079(19) 0.19627(18) 0.65978(13) 0.0385(7) Uani 1 1 d . . . C19 C 0.3425(2) 0.2401(2) 0.69865(16) 0.0547(9) Uani 1 1 d . . . H19A H 0.3568 0.2228 0.7346 0.066 Uiso 1 1 calc R . . C20 C 0.3734(3) 0.3095(2) 0.6848(2) 0.0710(13) Uani 1 1 d . . . H20A H 0.4078 0.3387 0.7114 0.085 Uiso 1 1 calc R . . C21 C 0.3528(3) 0.3347(2) 0.6314(2) 0.0743(14) Uani 1 1 d . . . H21A H 0.3726 0.3815 0.6220 0.089 Uiso 1 1 calc R . . C22 C 0.3040(2) 0.2920(2) 0.59267(19) 0.0606(11) Uani 1 1 d . . . H22A H 0.2918 0.3091 0.5565 0.073 Uiso 1 1 calc R . . C23 C 0.2718(2) 0.22296(19) 0.60616(15) 0.0462(8) Uani 1 1 d . . . H23A H 0.2374 0.1944 0.5792 0.055 Uiso 1 1 calc R . . C24 C 0.42458(19) 0.09901(18) 0.58733(13) 0.0380(7) Uani 1 1 d . . . C25 C 0.4894(2) 0.1465(2) 0.61491(15) 0.0502(9) Uani 1 1 d . . . H25A H 0.5119 0.1377 0.6518 0.060 Uiso 1 1 calc R . . C26 C 0.5201(2) 0.2060(2) 0.58800(18) 0.0624(11) Uani 1 1 d . . . H26A H 0.5631 0.2376 0.6068 0.075 Uiso 1 1 calc R . . C27 C 0.4878(3) 0.2191(2) 0.53358(19) 0.0659(11) Uani 1 1 d . . . H27A H 0.5091 0.2596 0.5157 0.079 Uiso 1 1 calc R . . C28 C 0.4244(2) 0.1732(2) 0.50544(16) 0.0618(11) Uani 1 1 d . . . H28A H 0.4030 0.1819 0.4684 0.074 Uiso 1 1 calc R . . C29 C 0.3923(2) 0.1133(2) 0.53275(15) 0.0506(9) Uani 1 1 d . . . H29A H 0.3485 0.0824 0.5139 0.061 Uiso 1 1 calc R . . C30 C 0.4881(2) -0.03547(18) 0.64032(13) 0.0399(8) Uani 1 1 d . . . C31 C 0.5599(2) -0.0277(2) 0.61363(16) 0.0563(10) Uani 1 1 d . . . H31A H 0.5594 0.0094 0.5870 0.068 Uiso 1 1 calc R . . C32 C 0.6336(3) -0.0741(3) 0.62534(18) 0.0699(12) Uani 1 1 d . . . H32A H 0.6812 -0.0680 0.6061 0.084 Uiso 1 1 calc R . . C33 C 0.6374(2) -0.1280(2) 0.66416(16) 0.0600(10) Uani 1 1 d . . . H33A H 0.6873 -0.1584 0.6723 0.072 Uiso 1 1 calc R . . C34 C 0.5665(3) -0.1364(3) 0.69097(19) 0.0808(14) Uani 1 1 d . . . H34A H 0.5673 -0.1736 0.7175 0.097 Uiso 1 1 calc R . . C35 C 0.4932(3) -0.0905(3) 0.67926(19) 0.0771(14) Uani 1 1 d . . . H35A H 0.4457 -0.0972 0.6985 0.093 Uiso 1 1 calc R . . C36 C 0.1517(2) 0.0607(2) 0.54498(15) 0.0548(10) Uani 1 1 d . . . C37 C 0.0892(2) 0.1423(2) 0.60889(15) 0.0551(10) Uani 1 1 d . . . C38 C 0.2678(2) -0.0915(2) 0.65269(15) 0.0496(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.04732(16) 0.03903(16) 0.03942(15) -0.00670(13) 0.01201(12) -0.01002(12) Mo1 0.03415(15) 0.03971(17) 0.03877(16) 0.00756(13) 0.00500(11) -0.00534(12) P1 0.0355(4) 0.0310(4) 0.0314(4) 0.0048(4) 0.0054(3) -0.0003(3) P2 0.0347(4) 0.0322(4) 0.0366(4) 0.0023(4) 0.0063(3) -0.0005(3) O1 0.098(2) 0.096(2) 0.0390(15) 0.0221(16) 0.0032(14) -0.0170(18) O2 0.0720(19) 0.064(2) 0.111(2) 0.0288(19) 0.0098(17) 0.0228(16) O3 0.0817(19) 0.078(2) 0.0639(18) 0.0313(16) 0.0148(15) -0.0023(16) C1 0.053(2) 0.053(3) 0.106(4) 0.005(3) 0.024(2) -0.020(2) C2 0.051(2) 0.091(4) 0.083(3) -0.010(3) 0.012(2) -0.037(3) C3 0.038(2) 0.087(3) 0.091(3) 0.019(3) 0.011(2) -0.011(2) C4 0.058(2) 0.078(3) 0.080(3) 0.004(3) 0.036(2) -0.011(2) C5 0.063(3) 0.069(3) 0.067(3) 0.026(2) 0.018(2) -0.016(2) C6 0.104(4) 0.095(4) 0.044(2) -0.016(2) 0.017(2) -0.021(3) C7 0.083(3) 0.110(4) 0.062(3) -0.044(3) 0.007(3) -0.032(3) C8 0.117(4) 0.062(3) 0.079(3) -0.035(3) 0.038(3) -0.040(3) C9 0.102(4) 0.066(3) 0.090(3) -0.030(3) 0.038(3) 0.001(3) C10 0.094(4) 0.086(4) 0.063(3) -0.032(3) 0.038(3) -0.019(3) C11 0.0392(17) 0.0362(18) 0.0332(16) 0.0025(14) 0.0031(13) 0.0001(14) C12 0.0421(18) 0.0407(19) 0.0381(17) 0.0020(15) 0.0098(14) -0.0047(15) C13 0.093(3) 0.063(3) 0.050(2) 0.007(2) 0.026(2) 0.027(2) C14 0.104(3) 0.062(3) 0.065(3) -0.001(2) 0.036(3) 0.022(3) C15 0.091(3) 0.088(4) 0.052(3) -0.011(2) 0.031(2) -0.012(3) C16 0.097(3) 0.151(5) 0.039(2) 0.013(3) 0.019(2) 0.034(4) C17 0.069(3) 0.106(4) 0.042(2) 0.015(2) 0.0164(19) 0.028(3) C18 0.0359(17) 0.0305(17) 0.052(2) 0.0030(16) 0.0152(15) 0.0001(14) C19 0.049(2) 0.046(2) 0.069(3) -0.013(2) 0.0123(18) -0.0054(18) C20 0.052(2) 0.044(2) 0.120(4) -0.027(3) 0.022(2) -0.0150(19) C21 0.058(3) 0.038(2) 0.138(5) 0.013(3) 0.049(3) -0.003(2) C22 0.054(2) 0.044(2) 0.092(3) 0.028(2) 0.037(2) 0.0072(19) C23 0.0465(19) 0.0382(19) 0.058(2) 0.0105(17) 0.0225(16) 0.0047(15) C24 0.0349(16) 0.0368(18) 0.0441(18) 0.0079(15) 0.0117(14) 0.0033(14) C25 0.050(2) 0.043(2) 0.058(2) 0.0001(18) 0.0097(17) -0.0095(17) C26 0.058(2) 0.047(2) 0.085(3) -0.005(2) 0.022(2) -0.0173(19) C27 0.076(3) 0.046(2) 0.084(3) 0.012(2) 0.040(2) -0.005(2) C28 0.066(3) 0.065(3) 0.058(2) 0.021(2) 0.019(2) 0.001(2) C29 0.049(2) 0.049(2) 0.054(2) 0.0088(19) 0.0105(17) -0.0025(17) C30 0.0388(17) 0.0365(18) 0.0442(19) 0.0028(16) 0.0060(15) 0.0025(14) C31 0.056(2) 0.051(2) 0.064(2) 0.014(2) 0.0184(19) 0.0104(19) C32 0.057(2) 0.068(3) 0.090(3) 0.009(3) 0.029(2) 0.018(2) C33 0.054(2) 0.060(3) 0.067(3) -0.003(2) 0.0119(19) 0.023(2) C34 0.078(3) 0.073(3) 0.096(3) 0.045(3) 0.031(3) 0.033(3) C35 0.059(2) 0.079(3) 0.100(3) 0.048(3) 0.037(2) 0.030(2) C36 0.059(2) 0.055(2) 0.048(2) 0.0067(19) -0.0004(17) -0.0123(19) C37 0.043(2) 0.064(3) 0.057(2) 0.017(2) 0.0056(17) -0.0016(19) C38 0.053(2) 0.041(2) 0.056(2) -0.0024(19) 0.0131(17) -0.0076(17) _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 C38 1.841(4) . ? Ru1 C9 2.241(4) . ? Ru1 C10 2.243(4) . ? Ru1 C7 2.246(4) . ? Ru1 C8 2.247(4) . ? Ru1 C6 2.252(4) . ? Ru1 P2 2.2645(10) . ? Ru1 Mo1 3.0273(7) . ? Mo1 C37 1.930(4) . ? Mo1 C36 1.953(4) . ? Mo1 C3 2.296(4) . ? Mo1 C4 2.315(4) . ? Mo1 C2 2.354(4) . ? Mo1 C5 2.375(4) . ? Mo1 C1 2.413(4) . ? Mo1 P1 2.4312(10) . ? P1 C12 1.839(3) . ? P1 C18 1.845(3) . ? P1 C11 1.853(3) . ? P2 C30 1.830(3) . ? P2 C24 1.835(3) . ? P2 C11 1.836(3) . ? O1 C36 1.176(4) . ? O2 C37 1.158(4) . ? O3 C38 1.166(4) . ? C1 C5 1.396(6) . ? C1 C2 1.401(6) . ? C1 H1A 0.9800 . ? C2 C3 1.408(6) . ? C2 H2A 0.9800 . ? C3 C4 1.409(6) . ? C3 H3A 0.9800 . ? C4 C5 1.412(6) . ? C4 H4A 0.9800 . ? C5 H5A 0.9800 . ? C6 C10 1.396(6) . ? C6 C7 1.403(6) . ? C6 H6A 0.9800 . ? C7 C8 1.387(7) . ? C7 H7A 0.9800 . ? C8 C9 1.392(6) . ? C8 H8A 0.9800 . ? C9 C10 1.406(6) . ? C9 H9A 0.9800 . ? C10 H10A 0.9800 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C17 1.369(5) . ? C12 C13 1.384(5) . ? C13 C14 1.376(5) . ? C13 H13A 0.9300 . ? C14 C15 1.362(6) . ? C14 H14A 0.9300 . ? C15 C16 1.365(6) . ? C15 H15A 0.9300 . ? C16 C17 1.384(5) . ? C16 H16A 0.9300 . ? C17 H17A 0.9300 . ? C18 C19 1.382(5) . ? C18 C23 1.388(4) . ? C19 C20 1.386(5) . ? C19 H19A 0.9300 . ? C20 C21 1.377(6) . ? C20 H20A 0.9300 . ? C21 C22 1.348(6) . ? C21 H21A 0.9300 . ? C22 C23 1.385(5) . ? C22 H22A 0.9300 . ? C23 H23A 0.9300 . ? C24 C29 1.378(4) . ? C24 C25 1.393(4) . ? C25 C26 1.372(5) . ? C25 H25A 0.9300 . ? C26 C27 1.371(5) . ? C26 H26A 0.9300 . ? C27 C28 1.369(5) . ? C27 H27A 0.9300 . ? C28 C29 1.390(5) . ? C28 H28A 0.9300 . ? C29 H29A 0.9300 . ? C30 C31 1.364(5) . ? C30 C35 1.365(5) . ? C31 C32 1.387(5) . ? C31 H31A 0.9300 . ? C32 C33 1.349(5) . ? C32 H32A 0.9300 . ? C33 C34 1.356(5) . ? C33 H33A 0.9300 . ? C34 C35 1.377(5) . ? C34 H34A 0.9300 . ? C35 H35A 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 C38 Ru1 C9 102.21(18) . . ? C38 Ru1 C10 136.08(19) . . ? C9 Ru1 C10 36.54(17) . . ? C38 Ru1 C7 121.90(19) . . ? C9 Ru1 C7 60.2(2) . . ? C10 Ru1 C7 60.14(17) . . ? C38 Ru1 C8 95.67(17) . . ? C9 Ru1 C8 36.12(16) . . ? C10 Ru1 C8 60.38(17) . . ? C7 Ru1 C8 35.97(17) . . ? C38 Ru1 C6 156.11(17) . . ? C9 Ru1 C6 60.78(19) . . ? C10 Ru1 C6 36.18(16) . . ? C7 Ru1 C6 36.36(16) . . ? C8 Ru1 C6 60.58(18) . . ? C38 Ru1 P2 86.18(11) . . ? C9 Ru1 P2 112.37(14) . . ? C10 Ru1 P2 96.83(13) . . ? C7 Ru1 P2 151.43(14) . . ? C8 Ru1 P2 148.14(15) . . ? C6 Ru1 P2 115.08(13) . . ? C38 Ru1 Mo1 76.98(11) . . ? C9 Ru1 Mo1 154.41(14) . . ? C10 Ru1 Mo1 145.86(15) . . ? C7 Ru1 Mo1 98.04(14) . . ? C8 Ru1 Mo1 118.30(15) . . ? C6 Ru1 Mo1 110.67(15) . . ? P2 Ru1 Mo1 93.17(3) . . ? C37 Mo1 C36 77.87(16) . . ? C37 Mo1 C3 82.54(17) . . ? C36 Mo1 C3 109.56(16) . . ? C37 Mo1 C4 86.44(16) . . ? C36 Mo1 C4 144.06(16) . . ? C3 Mo1 C4 35.57(14) . . ? C37 Mo1 C2 113.09(17) . . ? C36 Mo1 C2 98.35(16) . . ? C3 Mo1 C2 35.23(15) . . ? C4 Mo1 C2 58.52(16) . . ? C37 Mo1 C5 119.76(16) . . ? C36 Mo1 C5 153.52(16) . . ? C3 Mo1 C5 58.34(15) . . ? C4 Mo1 C5 35.02(14) . . ? C2 Mo1 C5 57.60(16) . . ? C37 Mo1 C1 139.27(15) . . ? C36 Mo1 C1 119.80(17) . . ? C3 Mo1 C1 57.41(16) . . ? C4 Mo1 C1 57.27(16) . . ? C2 Mo1 C1 34.17(14) . . ? C5 Mo1 C1 33.90(14) . . ? C37 Mo1 P1 81.92(11) . . ? C36 Mo1 P1 103.75(11) . . ? C3 Mo1 P1 139.09(14) . . ? C4 Mo1 P1 105.79(12) . . ? C2 Mo1 P1 155.61(12) . . ? C5 Mo1 P1 98.54(11) . . ? C1 Mo1 P1 122.61(12) . . ? C37 Mo1 Ru1 136.88(11) . . ? C36 Mo1 Ru1 65.81(12) . . ? C3 Mo1 Ru1 130.30(14) . . ? C4 Mo1 Ru1 136.69(12) . . ? C2 Mo1 Ru1 95.08(13) . . ? C5 Mo1 Ru1 102.68(12) . . ? C1 Mo1 Ru1 81.36(11) . . ? P1 Mo1 Ru1 84.81(3) . . ? C12 P1 C18 99.37(15) . . ? C12 P1 C11 103.69(14) . . ? C18 P1 C11 98.56(14) . . ? C12 P1 Mo1 112.34(10) . . ? C18 P1 Mo1 120.77(11) . . ? C11 P1 Mo1 119.03(10) . . ? C30 P2 C24 101.09(14) . . ? C30 P2 C11 103.83(14) . . ? C24 P2 C11 104.54(15) . . ? C30 P2 Ru1 110.55(11) . . ? C24 P2 Ru1 122.57(11) . . ? C11 P2 Ru1 112.25(10) . . ? C5 C1 C2 109.0(4) . . ? C5 C1 Mo1 71.6(2) . . ? C2 C1 Mo1 70.6(2) . . ? C5 C1 H1A 125.5 . . ? C2 C1 H1A 125.5 . . ? Mo1 C1 H1A 125.5 . . ? C1 C2 C3 107.4(4) . . ? C1 C2 Mo1 75.2(2) . . ? C3 C2 Mo1 70.2(2) . . ? C1 C2 H2A 126.1 . . ? C3 C2 H2A 126.1 . . ? Mo1 C2 H2A 126.1 . . ? C2 C3 C4 108.2(4) . . ? C2 C3 Mo1 74.6(2) . . ? C4 C3 Mo1 72.9(2) . . ? C2 C3 H3A 125.6 . . ? C4 C3 H3A 125.6 . . ? Mo1 C3 H3A 125.6 . . ? C3 C4 C5 107.7(4) . . ? C3 C4 Mo1 71.5(2) . . ? C5 C4 Mo1 74.8(2) . . ? C3 C4 H4A 125.9 . . ? C5 C4 H4A 125.9 . . ? Mo1 C4 H4A 125.9 . . ? C1 C5 C4 107.7(4) . . ? C1 C5 Mo1 74.5(2) . . ? C4 C5 Mo1 70.2(2) . . ? C1 C5 H5A 126.0 . . ? C4 C5 H5A 126.0 . . ? Mo1 C5 H5A 126.0 . . ? C10 C6 C7 107.0(5) . . ? C10 C6 Ru1 71.6(2) . . ? C7 C6 Ru1 71.6(2) . . ? C10 C6 H6A 126.4 . . ? C7 C6 H6A 126.4 . . ? Ru1 C6 H6A 126.4 . . ? C8 C7 C6 108.8(5) . . ? C8 C7 Ru1 72.1(2) . . ? C6 C7 Ru1 72.1(2) . . ? C8 C7 H7A 125.5 . . ? C6 C7 H7A 125.5 . . ? Ru1 C7 H7A 125.5 . . ? C7 C8 C9 108.1(5) . . ? C7 C8 Ru1 72.0(3) . . ? C9 C8 Ru1 71.7(2) . . ? C7 C8 H8A 125.8 . . ? C9 C8 H8A 125.8 . . ? Ru1 C8 H8A 125.8 . . ? C8 C9 C10 107.6(5) . . ? C8 C9 Ru1 72.2(3) . . ? C10 C9 Ru1 71.8(3) . . ? C8 C9 H9A 126.1 . . ? C10 C9 H9A 126.1 . . ? Ru1 C9 H9A 126.1 . . ? C6 C10 C9 108.4(4) . . ? C6 C10 Ru1 72.3(2) . . ? C9 C10 Ru1 71.6(2) . . ? C6 C10 H10A 125.7 . . ? C9 C10 H10A 125.7 . . ? Ru1 C10 H10A 125.7 . . ? P2 C11 P1 107.42(15) . . ? P2 C11 H11A 110.2 . . ? P1 C11 H11A 110.2 . . ? P2 C11 H11B 110.2 . . ? P1 C11 H11B 110.2 . . ? H11A C11 H11B 108.5 . . ? C17 C12 C13 117.1(3) . . ? C17 C12 P1 125.0(3) . . ? C13 C12 P1 117.9(3) . . ? C14 C13 C12 121.9(4) . . ? C14 C13 H13A 119.1 . . ? C12 C13 H13A 119.1 . . ? C15 C14 C13 119.8(4) . . ? C15 C14 H14A 120.1 . . ? C13 C14 H14A 120.1 . . ? C14 C15 C16 119.6(4) . . ? C14 C15 H15A 120.2 . . ? C16 C15 H15A 120.2 . . ? C15 C16 C17 120.3(4) . . ? C15 C16 H16A 119.8 . . ? C17 C16 H16A 119.8 . . ? C12 C17 C16 121.3(4) . . ? C12 C17 H17A 119.4 . . ? C16 C17 H17A 119.4 . . ? C19 C18 C23 118.2(3) . . ? C19 C18 P1 121.0(3) . . ? C23 C18 P1 120.7(3) . . ? C18 C19 C20 121.0(4) . . ? C18 C19 H19A 119.5 . . ? C20 C19 H19A 119.5 . . ? C21 C20 C19 119.4(4) . . ? C21 C20 H20A 120.3 . . ? C19 C20 H20A 120.3 . . ? C22 C21 C20 120.4(4) . . ? C22 C21 H21A 119.8 . . ? C20 C21 H21A 119.8 . . ? C21 C22 C23 120.7(4) . . ? C21 C22 H22A 119.6 . . ? C23 C22 H22A 119.6 . . ? C22 C23 C18 120.2(4) . . ? C22 C23 H23A 119.9 . . ? C18 C23 H23A 119.9 . . ? C29 C24 C25 118.6(3) . . ? C29 C24 P2 120.9(3) . . ? C25 C24 P2 120.5(2) . . ? C26 C25 C24 120.4(3) . . ? C26 C25 H25A 119.8 . . ? C24 C25 H25A 119.8 . . ? C27 C26 C25 120.4(4) . . ? C27 C26 H26A 119.8 . . ? C25 C26 H26A 119.8 . . ? C28 C27 C26 120.4(4) . . ? C28 C27 H27A 119.8 . . ? C26 C27 H27A 119.8 . . ? C27 C28 C29 119.3(4) . . ? C27 C28 H28A 120.3 . . ? C29 C28 H28A 120.3 . . ? C24 C29 C28 120.9(3) . . ? C24 C29 H29A 119.6 . . ? C28 C29 H29A 119.6 . . ? C31 C30 C35 116.5(3) . . ? C31 C30 P2 123.6(3) . . ? C35 C30 P2 119.7(3) . . ? C30 C31 C32 121.4(4) . . ? C30 C31 H31A 119.3 . . ? C32 C31 H31A 119.3 . . ? C33 C32 C31 121.1(4) . . ? C33 C32 H32A 119.4 . . ? C31 C32 H32A 119.4 . . ? C32 C33 C34 118.2(4) . . ? C32 C33 H33A 120.9 . . ? C34 C33 H33A 120.9 . . ? C33 C34 C35 120.7(4) . . ? C33 C34 H34A 119.7 . . ? C35 C34 H34A 119.7 . . ? C30 C35 C34 122.1(4) . . ? C30 C35 H35A 118.9 . . ? C34 C35 H35A 118.9 . . ? O1 C36 Mo1 168.9(4) . . ? O2 C37 Mo1 173.9(3) . . ? O3 C38 Ru1 173.5(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C38 Ru1 Mo1 C37 146.39(19) . . . . ? C9 Ru1 Mo1 C37 -122.5(4) . . . . ? C10 Ru1 Mo1 C37 -46.0(3) . . . . ? C7 Ru1 Mo1 C37 -92.6(2) . . . . ? C8 Ru1 Mo1 C37 -124.1(2) . . . . ? C6 Ru1 Mo1 C37 -57.3(2) . . . . ? P2 Ru1 Mo1 C37 61.04(16) . . . . ? C38 Ru1 Mo1 C36 -178.36(15) . . . . ? C9 Ru1 Mo1 C36 -87.2(3) . . . . ? C10 Ru1 Mo1 C36 -10.8(2) . . . . ? C7 Ru1 Mo1 C36 -57.4(2) . . . . ? C8 Ru1 Mo1 C36 -88.9(2) . . . . ? C6 Ru1 Mo1 C36 -22.04(18) . . . . ? P2 Ru1 Mo1 C36 96.30(12) . . . . ? C38 Ru1 Mo1 C3 -82.60(19) . . . . ? C9 Ru1 Mo1 C3 8.5(4) . . . . ? C10 Ru1 Mo1 C3 85.0(3) . . . . ? C7 Ru1 Mo1 C3 38.4(2) . . . . ? C8 Ru1 Mo1 C3 6.9(2) . . . . ? C6 Ru1 Mo1 C3 73.7(2) . . . . ? P2 Ru1 Mo1 C3 -167.94(15) . . . . ? C38 Ru1 Mo1 C4 -33.5(2) . . . . ? C9 Ru1 Mo1 C4 57.6(4) . . . . ? C10 Ru1 Mo1 C4 134.0(3) . . . . ? C7 Ru1 Mo1 C4 87.5(2) . . . . ? C8 Ru1 Mo1 C4 55.9(2) . . . . ? C6 Ru1 Mo1 C4 122.8(2) . . . . ? P2 Ru1 Mo1 C4 -118.88(17) . . . . ? C38 Ru1 Mo1 C2 -81.47(16) . . . . ? C9 Ru1 Mo1 C2 9.7(3) . . . . ? C10 Ru1 Mo1 C2 86.1(3) . . . . ? C7 Ru1 Mo1 C2 39.5(2) . . . . ? C8 Ru1 Mo1 C2 8.0(2) . . . . ? C6 Ru1 Mo1 C2 74.85(19) . . . . ? P2 Ru1 Mo1 C2 -166.81(12) . . . . ? C38 Ru1 Mo1 C5 -23.57(16) . . . . ? C9 Ru1 Mo1 C5 67.6(3) . . . . ? C10 Ru1 Mo1 C5 144.0(2) . . . . ? C7 Ru1 Mo1 C5 97.43(19) . . . . ? C8 Ru1 Mo1 C5 65.9(2) . . . . ? C6 Ru1 Mo1 C5 132.75(18) . . . . ? P2 Ru1 Mo1 C5 -108.91(12) . . . . ? C38 Ru1 Mo1 C1 -50.09(16) . . . . ? C9 Ru1 Mo1 C1 41.1(3) . . . . ? C10 Ru1 Mo1 C1 117.5(3) . . . . ? C7 Ru1 Mo1 C1 70.9(2) . . . . ? C8 Ru1 Mo1 C1 39.4(2) . . . . ? C6 Ru1 Mo1 C1 106.23(18) . . . . ? P2 Ru1 Mo1 C1 -135.43(12) . . . . ? C38 Ru1 Mo1 P1 74.04(11) . . . . ? C9 Ru1 Mo1 P1 165.2(3) . . . . ? C10 Ru1 Mo1 P1 -118.4(2) . . . . ? C7 Ru1 Mo1 P1 -164.96(16) . . . . ? C8 Ru1 Mo1 P1 163.50(16) . . . . ? C6 Ru1 Mo1 P1 -129.64(14) . . . . ? P2 Ru1 Mo1 P1 -11.30(3) . . . . ? C37 Mo1 P1 C12 84.23(16) . . . . ? C36 Mo1 P1 C12 159.57(17) . . . . ? C3 Mo1 P1 C12 15.6(2) . . . . ? C4 Mo1 P1 C12 0.28(17) . . . . ? C2 Mo1 P1 C12 -46.0(3) . . . . ? C5 Mo1 P1 C12 -34.82(17) . . . . ? C1 Mo1 P1 C12 -60.63(18) . . . . ? Ru1 Mo1 P1 C12 -136.91(12) . . . . ? C37 Mo1 P1 C18 -32.48(16) . . . . ? C36 Mo1 P1 C18 42.86(17) . . . . ? C3 Mo1 P1 C18 -101.1(2) . . . . ? C4 Mo1 P1 C18 -116.44(17) . . . . ? C2 Mo1 P1 C18 -162.8(3) . . . . ? C5 Mo1 P1 C18 -151.54(16) . . . . ? C1 Mo1 P1 C18 -177.35(17) . . . . ? Ru1 Mo1 P1 C18 106.38(12) . . . . ? C37 Mo1 P1 C11 -154.39(16) . . . . ? C36 Mo1 P1 C11 -79.05(17) . . . . ? C3 Mo1 P1 C11 137.0(2) . . . . ? C4 Mo1 P1 C11 121.66(17) . . . . ? C2 Mo1 P1 C11 75.3(3) . . . . ? C5 Mo1 P1 C11 86.55(16) . . . . ? C1 Mo1 P1 C11 60.75(18) . . . . ? Ru1 Mo1 P1 C11 -15.53(11) . . . . ? C38 Ru1 P2 C30 76.77(16) . . . . ? C9 Ru1 P2 C30 -24.87(19) . . . . ? C10 Ru1 P2 C30 -59.21(19) . . . . ? C7 Ru1 P2 C30 -93.3(3) . . . . ? C8 Ru1 P2 C30 -17.8(3) . . . . ? C6 Ru1 P2 C30 -91.9(2) . . . . ? Mo1 Ru1 P2 C30 153.49(11) . . . . ? C38 Ru1 P2 C24 -164.33(16) . . . . ? C9 Ru1 P2 C24 94.0(2) . . . . ? C10 Ru1 P2 C24 59.68(19) . . . . ? C7 Ru1 P2 C24 25.6(3) . . . . ? C8 Ru1 P2 C24 101.1(3) . . . . ? C6 Ru1 P2 C24 27.0(2) . . . . ? Mo1 Ru1 P2 C24 -87.62(12) . . . . ? C38 Ru1 P2 C11 -38.64(16) . . . . ? C9 Ru1 P2 C11 -140.29(19) . . . . ? C10 Ru1 P2 C11 -174.63(18) . . . . ? C7 Ru1 P2 C11 151.3(3) . . . . ? C8 Ru1 P2 C11 -133.2(3) . . . . ? C6 Ru1 P2 C11 152.68(19) . . . . ? Mo1 Ru1 P2 C11 38.08(11) . . . . ? C37 Mo1 C1 C5 -68.6(4) . . . . ? C36 Mo1 C1 C5 -175.7(3) . . . . ? C3 Mo1 C1 C5 -80.5(3) . . . . ? C4 Mo1 C1 C5 -37.9(2) . . . . ? C2 Mo1 C1 C5 -118.8(4) . . . . ? P1 Mo1 C1 C5 50.5(3) . . . . ? Ru1 Mo1 C1 C5 128.6(3) . . . . ? C37 Mo1 C1 C2 50.2(4) . . . . ? C36 Mo1 C1 C2 -56.9(3) . . . . ? C3 Mo1 C1 C2 38.3(3) . . . . ? C4 Mo1 C1 C2 80.9(3) . . . . ? C5 Mo1 C1 C2 118.8(4) . . . . ? P1 Mo1 C1 C2 169.3(2) . . . . ? Ru1 Mo1 C1 C2 -112.6(3) . . . . ? C5 C1 C2 C3 -1.7(4) . . . . ? Mo1 C1 C2 C3 -63.2(3) . . . . ? C5 C1 C2 Mo1 61.6(3) . . . . ? C37 Mo1 C2 C1 -147.0(3) . . . . ? C36 Mo1 C2 C1 132.7(3) . . . . ? C3 Mo1 C2 C1 -115.1(4) . . . . ? C4 Mo1 C2 C1 -76.9(3) . . . . ? C5 Mo1 C2 C1 -35.4(3) . . . . ? P1 Mo1 C2 C1 -22.2(5) . . . . ? Ru1 Mo1 C2 C1 66.4(3) . . . . ? C37 Mo1 C2 C3 -31.9(3) . . . . ? C36 Mo1 C2 C3 -112.3(3) . . . . ? C4 Mo1 C2 C3 38.2(3) . . . . ? C5 Mo1 C2 C3 79.7(3) . . . . ? C1 Mo1 C2 C3 115.1(4) . . . . ? P1 Mo1 C2 C3 92.9(4) . . . . ? Ru1 Mo1 C2 C3 -178.5(3) . . . . ? C1 C2 C3 C4 0.9(4) . . . . ? Mo1 C2 C3 C4 -65.7(3) . . . . ? C1 C2 C3 Mo1 66.6(3) . . . . ? C37 Mo1 C3 C2 150.6(3) . . . . ? C36 Mo1 C3 C2 76.4(3) . . . . ? C4 Mo1 C3 C2 -115.1(4) . . . . ? C5 Mo1 C3 C2 -77.4(3) . . . . ? C1 Mo1 C3 C2 -37.1(3) . . . . ? P1 Mo1 C3 C2 -141.0(3) . . . . ? Ru1 Mo1 C3 C2 2.0(3) . . . . ? C37 Mo1 C3 C4 -94.3(3) . . . . ? C36 Mo1 C3 C4 -168.6(3) . . . . ? C2 Mo1 C3 C4 115.1(4) . . . . ? C5 Mo1 C3 C4 37.7(3) . . . . ? C1 Mo1 C3 C4 77.9(3) . . . . ? P1 Mo1 C3 C4 -25.9(4) . . . . ? Ru1 Mo1 C3 C4 117.0(3) . . . . ? C2 C3 C4 C5 0.2(4) . . . . ? Mo1 C3 C4 C5 -66.6(3) . . . . ? C2 C3 C4 Mo1 66.8(3) . . . . ? C37 Mo1 C4 C3 82.1(3) . . . . ? C36 Mo1 C4 C3 18.5(4) . . . . ? C2 Mo1 C4 C3 -37.8(3) . . . . ? C5 Mo1 C4 C3 -115.0(4) . . . . ? C1 Mo1 C4 C3 -78.3(3) . . . . ? P1 Mo1 C4 C3 162.7(3) . . . . ? Ru1 Mo1 C4 C3 -97.9(3) . . . . ? C37 Mo1 C4 C5 -162.8(3) . . . . ? C36 Mo1 C4 C5 133.5(3) . . . . ? C3 Mo1 C4 C5 115.0(4) . . . . ? C2 Mo1 C4 C5 77.2(3) . . . . ? C1 Mo1 C4 C5 36.7(2) . . . . ? P1 Mo1 C4 C5 -82.3(3) . . . . ? Ru1 Mo1 C4 C5 17.1(4) . . . . ? C2 C1 C5 C4 1.8(4) . . . . ? Mo1 C1 C5 C4 62.8(3) . . . . ? C2 C1 C5 Mo1 -61.0(3) . . . . ? C3 C4 C5 C1 -1.2(4) . . . . ? Mo1 C4 C5 C1 -65.7(3) . . . . ? C3 C4 C5 Mo1 64.4(3) . . . . ? C37 Mo1 C5 C1 135.6(3) . . . . ? C36 Mo1 C5 C1 8.3(5) . . . . ? C3 Mo1 C5 C1 77.5(3) . . . . ? C4 Mo1 C5 C1 115.7(4) . . . . ? C2 Mo1 C5 C1 35.7(2) . . . . ? P1 Mo1 C5 C1 -138.9(2) . . . . ? Ru1 Mo1 C5 C1 -52.3(3) . . . . ? C37 Mo1 C5 C4 19.8(3) . . . . ? C36 Mo1 C5 C4 -107.4(4) . . . . ? C3 Mo1 C5 C4 -38.3(3) . . . . ? C2 Mo1 C5 C4 -80.1(3) . . . . ? C1 Mo1 C5 C4 -115.7(4) . . . . ? P1 Mo1 C5 C4 105.4(3) . . . . ? Ru1 Mo1 C5 C4 -168.1(3) . . . . ? C38 Ru1 C6 C10 -85.8(5) . . . . ? C9 Ru1 C6 C10 -37.4(3) . . . . ? C7 Ru1 C6 C10 -115.8(5) . . . . ? C8 Ru1 C6 C10 -79.0(3) . . . . ? P2 Ru1 C6 C10 65.3(3) . . . . ? Mo1 Ru1 C6 C10 169.3(3) . . . . ? C38 Ru1 C6 C7 30.0(6) . . . . ? C9 Ru1 C6 C7 78.4(3) . . . . ? C10 Ru1 C6 C7 115.8(5) . . . . ? C8 Ru1 C6 C7 36.7(3) . . . . ? P2 Ru1 C6 C7 -178.9(3) . . . . ? Mo1 Ru1 C6 C7 -74.9(3) . . . . ? C10 C6 C7 C8 0.2(5) . . . . ? Ru1 C6 C7 C8 -63.1(3) . . . . ? C10 C6 C7 Ru1 63.3(3) . . . . ? C38 Ru1 C7 C8 -48.7(4) . . . . ? C9 Ru1 C7 C8 37.3(3) . . . . ? C10 Ru1 C7 C8 79.7(3) . . . . ? C6 Ru1 C7 C8 117.5(5) . . . . ? P2 Ru1 C7 C8 119.5(4) . . . . ? Mo1 Ru1 C7 C8 -128.4(3) . . . . ? C38 Ru1 C7 C6 -166.2(3) . . . . ? C9 Ru1 C7 C6 -80.2(3) . . . . ? C10 Ru1 C7 C6 -37.8(3) . . . . ? C8 Ru1 C7 C6 -117.5(5) . . . . ? P2 Ru1 C7 C6 2.1(6) . . . . ? Mo1 Ru1 C7 C6 114.2(3) . . . . ? C6 C7 C8 C9 0.1(5) . . . . ? Ru1 C7 C8 C9 -63.0(3) . . . . ? C6 C7 C8 Ru1 63.1(3) . . . . ? C38 Ru1 C8 C7 140.1(3) . . . . ? C9 Ru1 C8 C7 -116.9(5) . . . . ? C10 Ru1 C8 C7 -79.0(3) . . . . ? C6 Ru1 C8 C7 -37.2(3) . . . . ? P2 Ru1 C8 C7 -128.0(3) . . . . ? Mo1 Ru1 C8 C7 61.9(3) . . . . ? C38 Ru1 C8 C9 -103.0(3) . . . . ? C10 Ru1 C8 C9 37.9(3) . . . . ? C7 Ru1 C8 C9 116.9(5) . . . . ? C6 Ru1 C8 C9 79.8(3) . . . . ? P2 Ru1 C8 C9 -11.1(5) . . . . ? Mo1 Ru1 C8 C9 178.8(3) . . . . ? C7 C8 C9 C10 -0.3(5) . . . . ? Ru1 C8 C9 C10 -63.5(3) . . . . ? C7 C8 C9 Ru1 63.2(3) . . . . ? C38 Ru1 C9 C8 82.8(3) . . . . ? C10 Ru1 C9 C8 -116.1(5) . . . . ? C7 Ru1 C9 C8 -37.1(3) . . . . ? C6 Ru1 C9 C8 -79.1(3) . . . . ? P2 Ru1 C9 C8 173.7(3) . . . . ? Mo1 Ru1 C9 C8 -2.5(6) . . . . ? C38 Ru1 C9 C10 -161.0(3) . . . . ? C7 Ru1 C9 C10 79.0(3) . . . . ? C8 Ru1 C9 C10 116.1(5) . . . . ? C6 Ru1 C9 C10 37.0(3) . . . . ? P2 Ru1 C9 C10 -70.2(3) . . . . ? Mo1 Ru1 C9 C10 113.6(4) . . . . ? C7 C6 C10 C9 -0.4(5) . . . . ? Ru1 C6 C10 C9 62.9(3) . . . . ? C7 C6 C10 Ru1 -63.3(3) . . . . ? C8 C9 C10 C6 0.4(5) . . . . ? Ru1 C9 C10 C6 -63.3(3) . . . . ? C8 C9 C10 Ru1 63.7(3) . . . . ? C38 Ru1 C10 C6 144.4(3) . . . . ? C9 Ru1 C10 C6 117.1(4) . . . . ? C7 Ru1 C10 C6 38.0(3) . . . . ? C8 Ru1 C10 C6 79.6(3) . . . . ? P2 Ru1 C10 C6 -124.0(3) . . . . ? Mo1 Ru1 C10 C6 -18.0(4) . . . . ? C38 Ru1 C10 C9 27.2(4) . . . . ? C7 Ru1 C10 C9 -79.2(3) . . . . ? C8 Ru1 C10 C9 -37.5(3) . . . . ? C6 Ru1 C10 C9 -117.1(4) . . . . ? P2 Ru1 C10 C9 118.8(3) . . . . ? Mo1 Ru1 C10 C9 -135.2(3) . . . . ? C30 P2 C11 P1 -173.75(15) . . . . ? C24 P2 C11 P1 80.68(17) . . . . ? Ru1 P2 C11 P1 -54.33(17) . . . . ? C12 P1 C11 P2 169.51(15) . . . . ? C18 P1 C11 P2 -88.60(17) . . . . ? Mo1 P1 C11 P2 43.87(18) . . . . ? C18 P1 C12 C17 -117.7(3) . . . . ? C11 P1 C12 C17 -16.5(4) . . . . ? Mo1 P1 C12 C17 113.3(3) . . . . ? C18 P1 C12 C13 62.2(3) . . . . ? C11 P1 C12 C13 163.5(3) . . . . ? Mo1 P1 C12 C13 -66.8(3) . . . . ? C17 C12 C13 C14 1.0(6) . . . . ? P1 C12 C13 C14 -178.9(3) . . . . ? C12 C13 C14 C15 -0.4(7) . . . . ? C13 C14 C15 C16 -0.1(7) . . . . ? C14 C15 C16 C17 0.1(8) . . . . ? C13 C12 C17 C16 -1.1(6) . . . . ? P1 C12 C17 C16 178.8(4) . . . . ? C15 C16 C17 C12 0.5(8) . . . . ? C12 P1 C18 C19 38.7(3) . . . . ? C11 P1 C18 C19 -66.8(3) . . . . ? Mo1 P1 C18 C19 161.8(2) . . . . ? C12 P1 C18 C23 -145.5(3) . . . . ? C11 P1 C18 C23 109.0(3) . . . . ? Mo1 P1 C18 C23 -22.3(3) . . . . ? C23 C18 C19 C20 1.1(5) . . . . ? P1 C18 C19 C20 177.1(3) . . . . ? C18 C19 C20 C21 -0.5(6) . . . . ? C19 C20 C21 C22 -0.9(6) . . . . ? C20 C21 C22 C23 1.7(6) . . . . ? C21 C22 C23 C18 -1.1(5) . . . . ? C19 C18 C23 C22 -0.3(5) . . . . ? P1 C18 C23 C22 -176.3(2) . . . . ? C30 P2 C24 C29 117.6(3) . . . . ? C11 P2 C24 C29 -134.8(3) . . . . ? Ru1 P2 C24 C29 -5.8(3) . . . . ? C30 P2 C24 C25 -61.1(3) . . . . ? C11 P2 C24 C25 46.5(3) . . . . ? Ru1 P2 C24 C25 175.5(2) . . . . ? C29 C24 C25 C26 0.0(5) . . . . ? P2 C24 C25 C26 178.7(3) . . . . ? C24 C25 C26 C27 -0.4(6) . . . . ? C25 C26 C27 C28 0.1(6) . . . . ? C26 C27 C28 C29 0.6(6) . . . . ? C25 C24 C29 C28 0.8(5) . . . . ? P2 C24 C29 C28 -177.9(3) . . . . ? C27 C28 C29 C24 -1.1(6) . . . . ? C24 P2 C30 C31 -21.8(3) . . . . ? C11 P2 C30 C31 -130.0(3) . . . . ? Ru1 P2 C30 C31 109.5(3) . . . . ? C24 P2 C30 C35 163.3(3) . . . . ? C11 P2 C30 C35 55.1(4) . . . . ? Ru1 P2 C30 C35 -65.5(4) . . . . ? C35 C30 C31 C32 0.6(6) . . . . ? P2 C30 C31 C32 -174.5(3) . . . . ? C30 C31 C32 C33 -0.9(7) . . . . ? C31 C32 C33 C34 1.0(7) . . . . ? C32 C33 C34 C35 -0.9(7) . . . . ? C31 C30 C35 C34 -0.5(7) . . . . ? P2 C30 C35 C34 174.8(4) . . . . ? C33 C34 C35 C30 0.6(8) . . . . ? C37 Mo1 C36 O1 -28.4(17) . . . . ? C3 Mo1 C36 O1 49.0(17) . . . . ? C4 Mo1 C36 O1 37.7(18) . . . . ? C2 Mo1 C36 O1 83.5(17) . . . . ? C5 Mo1 C36 O1 106.6(17) . . . . ? C1 Mo1 C36 O1 111.9(17) . . . . ? P1 Mo1 C36 O1 -106.9(17) . . . . ? Ru1 Mo1 C36 O1 175.4(17) . . . . ? C36 Mo1 C37 O2 88(3) . . . . ? C3 Mo1 C37 O2 -24(3) . . . . ? C4 Mo1 C37 O2 -60(3) . . . . ? C2 Mo1 C37 O2 -6(3) . . . . ? C5 Mo1 C37 O2 -71(3) . . . . ? C1 Mo1 C37 O2 -34(3) . . . . ? P1 Mo1 C37 O2 -166(3) . . . . ? Ru1 Mo1 C37 O2 120(3) . . . . ? C9 Ru1 C38 O3 15(3) . . . . ? C10 Ru1 C38 O3 -1(3) . . . . ? C7 Ru1 C38 O3 77(3) . . . . ? C8 Ru1 C38 O3 51(3) . . . . ? C6 Ru1 C38 O3 57(3) . . . . ? P2 Ru1 C38 O3 -97(3) . . . . ? Mo1 Ru1 C38 O3 169(3) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.944 _refine_diff_density_min -0.534 _refine_diff_density_rms 0.081 #===END data_Cp*Ru(CO)(dppm)Mo(CO)2Cp _database_code_CSD 211627 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety Cp*Ru(CO)(dppm)Mo(CO)2Cp _chemical_formula_sum 'C47 H52 Mo O4 P2 Ru' _chemical_formula_weight 939.84 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/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 13.2833(19) _cell_length_b 15.640(2) _cell_length_c 21.157(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.055(3) _cell_angle_gamma 90.00 _cell_volume 4244.5(11) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used CCD _cell_measurement_theta_min 1 _cell_measurement_theta_max 27.5 _exptl_crystal_description PRISM _exptl_crystal_colour RED _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.471 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1928 _exptl_absorpt_coefficient_mu 0.769 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.8613 _exptl_absorpt_correction_T_max 0.9133 _exptl_absorpt_process_details 'SADABS; Sheldrick 1996' _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD Detector' _diffrn_measurement_method 'phi and omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28358 _diffrn_reflns_av_R_equivalents 0.0298 _diffrn_reflns_av_sigmaI/netI 0.0380 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 27.55 _reflns_number_total 9772 _reflns_number_gt 7308 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement SMART _computing_data_reduction SHELXTL _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.1000P)^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 0.00000(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 9772 _refine_ls_number_parameters 477 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0509 _refine_ls_R_factor_gt 0.0335 _refine_ls_wR_factor_ref 0.1159 _refine_ls_wR_factor_gt 0.0978 _refine_ls_goodness_of_fit_ref 0.791 _refine_ls_restrained_S_all 0.791 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.003 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 0.466310(11) 0.857341(10) 0.222326(7) 0.02959(4) Uani 1 1 d . . . Mo1 Mo 0.652413(13) 0.801554(11) 0.334001(8) 0.03331(5) Uani 1 1 d . . . P1 P 0.51058(4) 0.99856(3) 0.23842(2) 0.02961(11) Uani 1 1 d . . . P2 P 0.70759(4) 0.94797(3) 0.33546(2) 0.03177(12) Uani 1 1 d . . . O1 O 0.71549(18) 0.82445(15) 0.48338(8) 0.0734(6) Uani 1 1 d . . . O2 O 0.44978(13) 0.82367(13) 0.37900(8) 0.0564(5) Uani 1 1 d . . . O3 O 0.63052(13) 0.84150(12) 0.15051(8) 0.0589(5) Uani 1 1 d . . . C1 C 0.30079(16) 0.81939(16) 0.22963(11) 0.0442(6) Uani 1 1 d . . . C2 C 0.35470(17) 0.74415(15) 0.22047(11) 0.0435(6) Uani 1 1 d . . . C3 C 0.37895(17) 0.75050(15) 0.15893(10) 0.0417(6) Uani 1 1 d . . . C4 C 0.34269(17) 0.83120(16) 0.13136(10) 0.0424(6) Uani 1 1 d . . . C5 C 0.29270(16) 0.87324(15) 0.17433(12) 0.0444(6) Uani 1 1 d . . . C6 C 0.2397(2) 0.8300(2) 0.27999(14) 0.0741(9) Uani 1 1 d . . . H6A H 0.1723 0.8041 0.2642 0.111 Uiso 1 1 calc R . . H6B H 0.2316 0.8898 0.2877 0.111 Uiso 1 1 calc R . . H6C H 0.2763 0.8029 0.3201 0.111 Uiso 1 1 calc R . . C7 C 0.3670(2) 0.66587(18) 0.26279(13) 0.0656(8) Uani 1 1 d . . . H7A H 0.3059 0.6309 0.2491 0.098 Uiso 1 1 calc R . . H7B H 0.3763 0.6826 0.3076 0.098 Uiso 1 1 calc R . . H7C H 0.4269 0.6341 0.2587 0.098 Uiso 1 1 calc R . . C8 C 0.4240(2) 0.68101(19) 0.12553(14) 0.0661(8) Uani 1 1 d . . . H8A H 0.3690 0.6445 0.1018 0.099 Uiso 1 1 calc R . . H8B H 0.4729 0.6480 0.1577 0.099 Uiso 1 1 calc R . . H8C H 0.4590 0.7061 0.0957 0.099 Uiso 1 1 calc R . . C9 C 0.3437(2) 0.8607(2) 0.06361(12) 0.0659(9) Uani 1 1 d . . . H9A H 0.2818 0.8410 0.0326 0.099 Uiso 1 1 calc R . . H9B H 0.4039 0.8378 0.0525 0.099 Uiso 1 1 calc R . . H9C H 0.3461 0.9220 0.0627 0.099 Uiso 1 1 calc R . . C10 C 0.2304(2) 0.95370(19) 0.16006(16) 0.0706(9) Uani 1 1 d . . . H10A H 0.1589 0.9399 0.1395 0.106 Uiso 1 1 calc R . . H10B H 0.2576 0.9891 0.1313 0.106 Uiso 1 1 calc R . . H10C H 0.2345 0.9838 0.2002 0.106 Uiso 1 1 calc R . . C11 C 0.6732(2) 0.69482(15) 0.25567(13) 0.0543(7) Uani 1 1 d . . . H11A H 0.6286 0.6882 0.2111 0.065 Uiso 1 1 calc R . . C12 C 0.76542(19) 0.74361(16) 0.27375(13) 0.0539(7) Uani 1 1 d . . . H12A H 0.7967 0.7754 0.2438 0.065 Uiso 1 1 calc R . . C13 C 0.8102(2) 0.73125(17) 0.34080(14) 0.0602(8) Uani 1 1 d . . . H13A H 0.8794 0.7510 0.3653 0.072 Uiso 1 1 calc R . . C14 C 0.7446(2) 0.67459(18) 0.36438(13) 0.0605(8) Uani 1 1 d . . . H14A H 0.7609 0.6488 0.4081 0.073 Uiso 1 1 calc R . . C15 C 0.6598(2) 0.65283(15) 0.31189(14) 0.0575(7) Uani 1 1 d . . . H15A H 0.6058 0.6105 0.3130 0.069 Uiso 1 1 calc R . . C16 C 0.69214(19) 0.81934(16) 0.42748(11) 0.0470(6) Uani 1 1 d . . . C17 C 0.51743(18) 0.81739(15) 0.35308(10) 0.0411(6) Uani 1 1 d . . . C18 C 0.57381(17) 0.84849(14) 0.18424(11) 0.0400(5) Uani 1 1 d . . . C19 C 0.47608(16) 1.06359(13) 0.16310(10) 0.0360(5) Uani 1 1 d . . . C20 C 0.52067(18) 1.04381(15) 0.11267(10) 0.0441(6) Uani 1 1 d . . . H20A H 0.5674 0.9985 0.1176 0.053 Uiso 1 1 calc R . . C21 C 0.4970(2) 1.09009(18) 0.05500(11) 0.0564(7) Uani 1 1 d . . . H21A H 0.5274 1.0754 0.0215 0.068 Uiso 1 1 calc R . . C22 C 0.4298(3) 1.1567(2) 0.04711(13) 0.0711(9) Uani 1 1 d . . . H22A H 0.4156 1.1885 0.0087 0.085 Uiso 1 1 calc R . . C23 C 0.3825(3) 1.1776(2) 0.09564(14) 0.0764(9) Uani 1 1 d . . . H23A H 0.3350 1.2224 0.0896 0.092 Uiso 1 1 calc R . . C24 C 0.4060(2) 1.13114(17) 0.15410(13) 0.0550(7) Uani 1 1 d . . . H24A H 0.3746 1.1456 0.1871 0.066 Uiso 1 1 calc R . . C25 C 0.46257(15) 1.06434(14) 0.29565(9) 0.0343(5) Uani 1 1 d . . . C26 C 0.39187(16) 1.02868(16) 0.32666(10) 0.0423(6) Uani 1 1 d . . . H26A H 0.3714 0.9720 0.3188 0.051 Uiso 1 1 calc R . . C27 C 0.35188(19) 1.07770(19) 0.36934(12) 0.0557(7) Uani 1 1 d . . . H27A H 0.3042 1.0538 0.3896 0.067 Uiso 1 1 calc R . . C28 C 0.3825(2) 1.16120(19) 0.38169(12) 0.0595(7) Uani 1 1 d . . . H28A H 0.3553 1.1937 0.4102 0.071 Uiso 1 1 calc R . . C29 C 0.4531(2) 1.19700(18) 0.35217(13) 0.0587(8) Uani 1 1 d . . . H29A H 0.4743 1.2534 0.3610 0.070 Uiso 1 1 calc R . . C30 C 0.49333(19) 1.14839(15) 0.30868(12) 0.0457(6) Uani 1 1 d . . . H30A H 0.5408 1.1727 0.2885 0.055 Uiso 1 1 calc R . . C31 C 0.69634(15) 1.02454(14) 0.39986(9) 0.0362(5) Uani 1 1 d . . . C32 C 0.62951(18) 1.01058(15) 0.43926(10) 0.0428(6) Uani 1 1 d . . . H32A H 0.5901 0.9607 0.4344 0.051 Uiso 1 1 calc R . . C33 C 0.6208(2) 1.07027(18) 0.48580(12) 0.0556(7) Uani 1 1 d . . . H33A H 0.5753 1.0602 0.5118 0.067 Uiso 1 1 calc R . . C34 C 0.6788(2) 1.14460(19) 0.49419(14) 0.0677(9) Uani 1 1 d . . . H34A H 0.6739 1.1840 0.5261 0.081 Uiso 1 1 calc R . . C35 C 0.7438(2) 1.15917(19) 0.45461(15) 0.0668(9) Uani 1 1 d . . . H35A H 0.7823 1.2095 0.4593 0.080 Uiso 1 1 calc R . . C36 C 0.75329(19) 1.10021(17) 0.40770(12) 0.0506(7) Uani 1 1 d . . . H36A H 0.7979 1.1112 0.3813 0.061 Uiso 1 1 calc R . . C37 C 0.84873(16) 0.95147(14) 0.34506(11) 0.0404(5) Uani 1 1 d . . . C38 C 0.91550(19) 0.9413(2) 0.40746(13) 0.0584(8) Uani 1 1 d . . . H38A H 0.8882 0.9400 0.4437 0.070 Uiso 1 1 calc R . . C39 C 1.0213(2) 0.9331(2) 0.41597(15) 0.0725(10) Uani 1 1 d . . . H39A H 1.0643 0.9246 0.4578 0.087 Uiso 1 1 calc R . . C40 C 1.0636(2) 0.9371(2) 0.36485(17) 0.0747(10) Uani 1 1 d . . . H40A H 1.1354 0.9325 0.3716 0.090 Uiso 1 1 calc R . . C41 C 1.0008(2) 0.9479(2) 0.30242(17) 0.0765(9) Uani 1 1 d . . . H41A H 1.0300 0.9503 0.2670 0.092 Uiso 1 1 calc R . . C42 C 0.89236(18) 0.95538(17) 0.29265(13) 0.0528(7) Uani 1 1 d . . . H42A H 0.8498 0.9630 0.2506 0.063 Uiso 1 1 calc R . . C43 C 0.65289(14) 1.01469(13) 0.26305(10) 0.0331(5) Uani 1 1 d . . . H43A H 0.6829 0.9985 0.2276 0.040 Uiso 1 1 calc R . . H43B H 0.6688 1.0744 0.2734 0.040 Uiso 1 1 calc R . . O4 O 0.5516(3) 1.3915(3) 0.45391(18) 0.1562(14) Uani 1 1 d . . . C44 C 0.6512(5) 1.4041(4) 0.4509(3) 0.171(2) Uiso 1 1 d . . . H44A H 0.6830 1.4471 0.4830 0.206 Uiso 1 1 calc R . . H44B H 0.6899 1.3514 0.4628 0.206 Uiso 1 1 calc R . . C45 C 0.6600(5) 1.4281(5) 0.3943(3) 0.186(3) Uiso 1 1 d . . . H45A H 0.7324 1.4357 0.3960 0.279 Uiso 1 1 calc R . . H45B H 0.6237 1.4812 0.3825 0.279 Uiso 1 1 calc R . . H45C H 0.6305 1.3853 0.3623 0.279 Uiso 1 1 calc R . . C46 C 0.5512(5) 1.3721(5) 0.5218(3) 0.182(2) Uiso 1 1 d . . . H46A H 0.5919 1.3209 0.5363 0.219 Uiso 1 1 calc R . . H46B H 0.5828 1.4189 0.5501 0.219 Uiso 1 1 calc R . . C47 C 0.4606(5) 1.3612(4) 0.5257(3) 0.181(3) Uiso 1 1 d . . . H47A H 0.4610 1.3499 0.5703 0.272 Uiso 1 1 calc R . . H47B H 0.4303 1.3135 0.4988 0.272 Uiso 1 1 calc R . . H47C H 0.4203 1.4117 0.5108 0.272 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.02764(7) 0.03050(8) 0.03031(7) 0.00031(6) 0.00694(6) -0.00056(6) Mo1 0.03429(9) 0.03113(9) 0.03285(8) 0.00123(7) 0.00576(7) 0.00495(7) P1 0.0281(2) 0.0306(2) 0.0295(2) 0.00140(19) 0.00644(18) 0.00098(19) P2 0.0271(2) 0.0353(3) 0.0318(2) -0.0009(2) 0.00562(18) 0.0009(2) O1 0.1012(15) 0.0767(13) 0.0340(8) 0.0053(9) 0.0027(9) 0.0189(12) O2 0.0508(9) 0.0749(12) 0.0482(8) -0.0027(8) 0.0214(7) -0.0001(9) O3 0.0622(9) 0.0632(11) 0.0637(9) 0.0062(8) 0.0390(8) 0.0115(8) C1 0.0316(10) 0.0571(14) 0.0449(11) -0.0080(10) 0.0117(9) -0.0127(10) C2 0.0397(11) 0.0443(12) 0.0432(11) 0.0037(10) 0.0045(9) -0.0149(10) C3 0.0394(10) 0.0418(12) 0.0416(11) -0.0058(9) 0.0063(9) -0.0066(9) C4 0.0375(11) 0.0504(13) 0.0350(10) -0.0023(10) 0.0014(9) -0.0111(10) C5 0.0281(10) 0.0452(12) 0.0542(13) -0.0053(10) 0.0003(9) -0.0045(9) C6 0.0470(13) 0.108(2) 0.0755(17) -0.0189(17) 0.0307(12) -0.0208(15) C7 0.0742(17) 0.0530(15) 0.0619(15) 0.0148(13) 0.0038(14) -0.0210(13) C8 0.0650(16) 0.0597(16) 0.0700(16) -0.0281(14) 0.0109(13) -0.0035(14) C9 0.0736(17) 0.081(2) 0.0368(12) 0.0072(12) 0.0029(12) -0.0190(15) C10 0.0410(13) 0.0575(16) 0.097(2) -0.0075(16) -0.0117(14) 0.0111(12) C11 0.0617(14) 0.0407(13) 0.0590(14) -0.0105(11) 0.0131(12) 0.0168(11) C12 0.0528(12) 0.0463(13) 0.0689(14) -0.0050(11) 0.0267(11) 0.0172(11) C13 0.0428(12) 0.0504(14) 0.0806(18) -0.0049(13) 0.0041(12) 0.0181(11) C14 0.0754(17) 0.0442(13) 0.0574(14) 0.0090(12) 0.0093(13) 0.0254(13) C15 0.0675(15) 0.0291(12) 0.0759(17) -0.0004(12) 0.0187(13) 0.0098(11) C16 0.0534(13) 0.0446(12) 0.0396(11) 0.0041(10) 0.0058(10) 0.0102(11) C17 0.0443(11) 0.0399(12) 0.0382(10) -0.0002(9) 0.0090(9) -0.0003(9) C18 0.0387(11) 0.0352(11) 0.0464(11) 0.0029(9) 0.0116(9) 0.0002(9) C19 0.0364(10) 0.0342(10) 0.0348(9) 0.0052(8) 0.0046(8) -0.0013(8) C20 0.0511(12) 0.0422(12) 0.0398(10) 0.0052(9) 0.0130(9) -0.0006(10) C21 0.0695(15) 0.0624(16) 0.0393(11) 0.0087(11) 0.0180(11) -0.0061(13) C22 0.085(2) 0.0741(19) 0.0485(14) 0.0264(13) 0.0069(14) 0.0066(16) C23 0.0805(19) 0.0800(19) 0.0622(16) 0.0275(15) 0.0069(14) 0.0384(16) C24 0.0526(13) 0.0576(15) 0.0538(14) 0.0101(12) 0.0119(11) 0.0158(12) C25 0.0305(9) 0.0391(11) 0.0332(9) -0.0012(8) 0.0078(7) 0.0048(8) C26 0.0352(10) 0.0523(13) 0.0398(10) 0.0016(10) 0.0106(8) 0.0068(10) C27 0.0472(12) 0.0758(18) 0.0482(12) 0.0003(12) 0.0199(10) 0.0154(12) C28 0.0593(14) 0.0721(17) 0.0477(13) -0.0142(12) 0.0151(11) 0.0199(13) C29 0.0664(16) 0.0480(14) 0.0584(14) -0.0134(12) 0.0103(13) 0.0108(12) C30 0.0503(12) 0.0389(12) 0.0478(12) -0.0044(10) 0.0130(10) 0.0002(10) C31 0.0324(10) 0.0392(11) 0.0328(9) -0.0029(9) 0.0008(8) 0.0040(9) C32 0.0456(11) 0.0435(12) 0.0397(10) -0.0001(9) 0.0117(9) 0.0055(10) C33 0.0571(14) 0.0667(17) 0.0450(12) -0.0052(11) 0.0170(10) 0.0126(12) C34 0.0666(17) 0.0691(18) 0.0631(15) -0.0352(13) 0.0093(13) 0.0048(14) C35 0.0558(16) 0.0561(16) 0.0807(18) -0.0290(14) 0.0040(14) -0.0116(13) C36 0.0444(12) 0.0514(14) 0.0530(13) -0.0118(11) 0.0074(10) -0.0082(11) C37 0.0310(9) 0.0389(11) 0.0502(12) -0.0018(10) 0.0083(9) 0.0004(9) C38 0.0368(12) 0.0773(18) 0.0542(14) -0.0079(13) -0.0003(10) 0.0059(12) C39 0.0404(14) 0.086(2) 0.0784(19) -0.0163(17) -0.0069(13) 0.0078(14) C40 0.0311(12) 0.076(2) 0.112(2) -0.0106(18) 0.0089(14) 0.0039(13) C41 0.0510(13) 0.086(2) 0.104(2) 0.0097(18) 0.0405(14) 0.0071(15) C42 0.0379(11) 0.0583(15) 0.0643(14) 0.0069(12) 0.0169(10) 0.0063(11) C43 0.0282(9) 0.0348(10) 0.0359(9) 0.0038(8) 0.0076(7) -0.0016(8) O4 0.183(3) 0.146(3) 0.165(3) 0.006(2) 0.092(2) -0.007(3) _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 C18 1.818(2) . ? Ru1 C4 2.219(2) . ? Ru1 C3 2.265(2) . ? Ru1 C5 2.279(2) . ? Ru1 P1 2.2882(6) . ? Ru1 C2 2.303(2) . ? Ru1 C1 2.321(2) . ? Ru1 Mo1 3.0693(4) . ? Mo1 C16 1.930(2) . ? Mo1 C17 1.953(2) . ? Mo1 C14 2.334(3) . ? Mo1 C13 2.338(3) . ? Mo1 C15 2.380(2) . ? Mo1 C12 2.386(3) . ? Mo1 P2 2.4022(7) . ? Mo1 C11 2.418(3) . ? P1 C25 1.825(2) . ? P1 C43 1.8431(19) . ? P1 C19 1.845(2) . ? P2 C37 1.833(2) . ? P2 C43 1.840(2) . ? P2 C31 1.849(2) . ? O1 C16 1.145(3) . ? O2 C17 1.172(3) . ? O3 C18 1.170(3) . ? C1 C2 1.417(3) . ? C1 C5 1.423(3) . ? C1 C6 1.507(4) . ? C2 C3 1.424(3) . ? C2 C7 1.500(3) . ? C3 C4 1.421(3) . ? C3 C8 1.503(4) . ? C4 C5 1.419(3) . ? C4 C9 1.509(3) . ? C5 C10 1.493(4) . ? C11 C15 1.410(4) . ? C11 C12 1.409(4) . ? C12 C13 1.402(4) . ? C13 C14 1.421(4) . ? C14 C15 1.403(4) . ? C19 C20 1.383(3) . ? C19 C24 1.388(3) . ? C20 C21 1.383(3) . ? C21 C22 1.354(4) . ? C22 C23 1.375(5) . ? C23 C24 1.398(4) . ? C25 C26 1.394(3) . ? C25 C30 1.383(3) . ? C26 C27 1.391(3) . ? C27 C28 1.373(4) . ? C28 C29 1.374(4) . ? C29 C30 1.402(4) . ? C31 C32 1.384(3) . ? C31 C36 1.391(3) . ? C32 C33 1.383(3) . ? C33 C34 1.381(4) . ? C34 C35 1.369(4) . ? C35 C36 1.384(4) . ? C37 C42 1.379(4) . ? C37 C38 1.395(3) . ? C38 C39 1.375(4) . ? C39 C40 1.343(5) . ? C40 C41 1.377(4) . ? C41 C42 1.406(4) . ? O4 C44 1.356(7) . ? O4 C46 1.470(7) . ? C44 C45 1.288(8) . ? C46 C47 1.239(8) . ? 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 C18 Ru1 C4 95.23(9) . . ? C18 Ru1 C3 91.26(9) . . ? C4 Ru1 C3 36.93(8) . . ? C18 Ru1 C5 129.14(9) . . ? C4 Ru1 C5 36.74(9) . . ? C3 Ru1 C5 60.87(8) . . ? C18 Ru1 P1 86.46(7) . . ? C4 Ru1 P1 114.24(7) . . ? C3 Ru1 P1 150.77(6) . . ? C5 Ru1 P1 98.75(6) . . ? C18 Ru1 C2 120.68(9) . . ? C4 Ru1 C2 61.02(8) . . ? C3 Ru1 C2 36.31(8) . . ? C5 Ru1 C2 60.26(8) . . ? P1 Ru1 C2 152.13(6) . . ? C18 Ru1 C1 151.26(9) . . ? C4 Ru1 C1 60.68(8) . . ? C3 Ru1 C1 60.15(9) . . ? C5 Ru1 C1 36.02(8) . . ? P1 Ru1 C1 116.63(6) . . ? C2 Ru1 C1 35.68(9) . . ? C18 Ru1 Mo1 75.60(7) . . ? C4 Ru1 Mo1 151.85(7) . . ? C3 Ru1 Mo1 115.63(6) . . ? C5 Ru1 Mo1 153.30(6) . . ? P1 Ru1 Mo1 92.026(14) . . ? C2 Ru1 Mo1 100.42(5) . . ? C1 Ru1 Mo1 117.62(6) . . ? C16 Mo1 C17 77.95(10) . . ? C16 Mo1 C14 81.73(10) . . ? C17 Mo1 C14 119.68(10) . . ? C16 Mo1 C13 90.15(10) . . ? C17 Mo1 C13 154.60(10) . . ? C14 Mo1 C13 35.42(10) . . ? C16 Mo1 C15 109.15(10) . . ? C17 Mo1 C15 104.56(10) . . ? C14 Mo1 C15 34.62(9) . . ? C13 Mo1 C15 58.03(10) . . ? C16 Mo1 C12 124.03(10) . . ? C17 Mo1 C12 153.79(9) . . ? C14 Mo1 C12 57.73(10) . . ? C13 Mo1 C12 34.51(9) . . ? C15 Mo1 C12 57.32(10) . . ? C16 Mo1 P2 81.27(8) . . ? C17 Mo1 P2 99.78(7) . . ? C14 Mo1 P2 132.14(8) . . ? C13 Mo1 P2 100.47(7) . . ? C15 Mo1 P2 155.01(8) . . ? C12 Mo1 P2 97.86(7) . . ? C16 Mo1 C11 138.79(9) . . ? C17 Mo1 C11 120.24(9) . . ? C14 Mo1 C11 57.06(9) . . ? C13 Mo1 C11 57.14(9) . . ? C15 Mo1 C11 34.17(9) . . ? C12 Mo1 C11 34.10(9) . . ? P2 Mo1 C11 125.32(7) . . ? C16 Mo1 Ru1 134.35(7) . . ? C17 Mo1 Ru1 61.58(6) . . ? C14 Mo1 Ru1 135.56(7) . . ? C13 Mo1 Ru1 135.31(7) . . ? C15 Mo1 Ru1 101.10(7) . . ? C12 Mo1 Ru1 100.91(6) . . ? P2 Mo1 Ru1 85.467(14) . . ? C11 Mo1 Ru1 83.17(6) . . ? C25 P1 C43 104.16(9) . . ? C25 P1 C19 102.18(10) . . ? C43 P1 C19 100.09(9) . . ? C25 P1 Ru1 121.48(7) . . ? C43 P1 Ru1 112.29(7) . . ? C19 P1 Ru1 114.01(7) . . ? C37 P2 C43 104.27(10) . . ? C37 P2 C31 100.09(10) . . ? C43 P2 C31 98.99(9) . . ? C37 P2 Mo1 109.25(7) . . ? C43 P2 Mo1 118.47(7) . . ? C31 P2 Mo1 122.96(7) . . ? C2 C1 C5 108.2(2) . . ? C2 C1 C6 124.9(2) . . ? C5 C1 C6 125.2(2) . . ? C2 C1 Ru1 71.46(13) . . ? C5 C1 Ru1 70.39(12) . . ? C6 C1 Ru1 135.43(16) . . ? C1 C2 C3 108.0(2) . . ? C1 C2 C7 125.2(2) . . ? C3 C2 C7 126.0(2) . . ? C1 C2 Ru1 72.85(13) . . ? C3 C2 Ru1 70.39(13) . . ? C7 C2 Ru1 130.32(16) . . ? C4 C3 C2 107.7(2) . . ? C4 C3 C8 125.7(2) . . ? C2 C3 C8 126.3(2) . . ? C4 C3 Ru1 69.80(12) . . ? C2 C3 Ru1 73.30(12) . . ? C8 C3 Ru1 127.35(17) . . ? C5 C4 C3 108.3(2) . . ? C5 C4 C9 126.0(2) . . ? C3 C4 C9 125.1(2) . . ? C5 C4 Ru1 73.92(12) . . ? C3 C4 Ru1 73.27(12) . . ? C9 C4 Ru1 125.44(17) . . ? C4 C5 C1 107.7(2) . . ? C4 C5 C10 126.0(2) . . ? C1 C5 C10 125.8(2) . . ? C4 C5 Ru1 69.34(12) . . ? C1 C5 Ru1 73.59(12) . . ? C10 C5 Ru1 128.73(17) . . ? C15 C11 C12 108.3(2) . . ? C15 C11 Mo1 71.42(15) . . ? C12 C11 Mo1 71.71(14) . . ? C11 C12 C13 108.1(2) . . ? C11 C12 Mo1 74.19(15) . . ? C13 C12 Mo1 70.88(15) . . ? C12 C13 C14 107.6(2) . . ? C12 C13 Mo1 74.61(14) . . ? C14 C13 Mo1 72.11(15) . . ? C15 C14 C13 108.3(2) . . ? C15 C14 Mo1 74.48(14) . . ? C13 C14 Mo1 72.47(15) . . ? C11 C15 C14 107.7(3) . . ? C11 C15 Mo1 74.41(14) . . ? C14 C15 Mo1 70.91(15) . . ? O1 C16 Mo1 175.7(2) . . ? O2 C17 Mo1 164.54(18) . . ? O3 C18 Ru1 169.12(19) . . ? C20 C19 C24 118.1(2) . . ? C20 C19 P1 118.87(16) . . ? C24 C19 P1 123.05(18) . . ? C19 C20 C21 121.3(2) . . ? C22 C21 C20 120.2(3) . . ? C21 C22 C23 120.3(3) . . ? C22 C23 C24 119.8(3) . . ? C19 C24 C23 120.3(3) . . ? C26 C25 C30 119.1(2) . . ? C26 C25 P1 118.73(17) . . ? C30 C25 P1 122.14(18) . . ? C25 C26 C27 120.2(2) . . ? C28 C27 C26 120.3(3) . . ? C27 C28 C29 120.3(2) . . ? C28 C29 C30 119.9(3) . . ? C25 C30 C29 120.2(2) . . ? C32 C31 C36 118.5(2) . . ? C32 C31 P2 121.94(17) . . ? C36 C31 P2 119.55(18) . . ? C31 C32 C33 120.5(2) . . ? C34 C33 C32 120.9(3) . . ? C35 C34 C33 118.8(3) . . ? C34 C35 C36 121.1(3) . . ? C35 C36 C31 120.3(3) . . ? C42 C37 C38 118.0(2) . . ? C42 C37 P2 122.91(16) . . ? C38 C37 P2 118.80(19) . . ? C39 C38 C37 120.7(3) . . ? C40 C39 C38 121.1(3) . . ? C39 C40 C41 120.2(3) . . ? C40 C41 C42 119.5(3) . . ? C37 C42 C41 120.4(2) . . ? P2 C43 P1 108.18(11) . . ? C44 O4 C46 109.1(4) . . ? C45 C44 O4 114.3(6) . . ? C47 C46 O4 110.1(6) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.55 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.815 _refine_diff_density_min -0.587 _refine_diff_density_rms 0.082 #===END data_CpRu(CO)(dppm)W(CO)2Cp _database_code_CSD 211628 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety CpRu(CO)(dppm)W(CO)2Cp _chemical_formula_sum 'C38 H32 O3 P2 Ru W' _chemical_formula_weight 883.50 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 15.181(8) _cell_length_b 17.843(10) _cell_length_c 24.543(13) _cell_angle_alpha 90.00 _cell_angle_beta 98.901(11) _cell_angle_gamma 90.00 _cell_volume 6568(6) _cell_formula_units_Z 8 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 7585 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27.5 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.787 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3456 _exptl_absorpt_coefficient_mu 4.094 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5603 _exptl_absorpt_correction_T_max 0.6849 _exptl_absorpt_process_details 'SADABS; Sheldrick 1996' _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21041 _diffrn_reflns_av_R_equivalents 0.2278 _diffrn_reflns_av_sigmaI/netI 0.1485 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 27.60 _reflns_number_total 7411 _reflns_number_gt 5152 _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^)+(0.1571P)^2^+41.1825P] 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 7411 _refine_ls_number_parameters 400 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.1240 _refine_ls_R_factor_gt 0.0801 _refine_ls_wR_factor_ref 0.2189 _refine_ls_wR_factor_gt 0.2009 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.002 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 W1 W 0.369527(9) 0.540701(9) 0.880814(5) 0.03225(4) Uani 1 1 d . . . Ru1 Ru 0.22667(2) 0.442266(18) 0.916588(11) 0.03468(8) Uani 1 1 d . . . P1 P 0.24662(5) 0.60186(5) 0.82298(3) 0.0272(2) Uani 1 1 d . . . P2 P 0.11510(6) 0.51754(6) 0.87744(3) 0.0286(2) Uani 1 1 d . . . O1 O 0.4438(3) 0.7024(2) 0.89806(15) 0.0751(12) Uani 1 1 d . . . O2 O 0.3484(2) 0.58336(14) 1.00102(4) 0.0673(11) Uani 1 1 d D . . O3 O 0.2306(2) 0.3786(2) 0.80450(12) 0.0622(10) Uani 1 1 d . . . C1 C 0.4188(2) 0.46614(12) 0.81226(11) 0.0578(14) Uani 1 1 d D . . H1A H 0.3843 0.4561 0.7758 0.069 Uiso 1 1 calc R . . C2 C 0.47582(17) 0.52774(16) 0.82505(9) 0.0621(12) Uani 1 1 d D . . H2A H 0.4923 0.5650 0.7991 0.075 Uiso 1 1 calc R . . C3 C 0.5171(2) 0.51665(15) 0.87968(9) 0.0656(16) Uani 1 1 d D . . H3A H 0.5668 0.5464 0.8987 0.079 Uiso 1 1 calc R . . C4 C 0.48194(18) 0.45206(13) 0.90090(12) 0.0674(15) Uani 1 1 d D . . H4A H 0.5022 0.4301 0.9373 0.081 Uiso 1 1 calc R . . C5 C 0.4238(2) 0.41796(17) 0.85798(8) 0.05210(16) Uani 1 1 d D . . H5A H 0.3952 0.3685 0.8610 0.063 Uiso 1 1 d . . . C6 C 0.4109(3) 0.6426(3) 0.89082(19) 0.05936(17) Uani 1 1 d . . . C7 C 0.3472(3) 0.56412(16) 0.95455(4) 0.0483(12) Uani 1 1 d D . . C8 C 0.31290(18) 0.39438(13) 0.99198(11) 0.0836(16) Uani 1 1 d D . . H8A H 0.3774 0.4013 1.0023 0.100 Uiso 1 1 calc R . . C9 C 0.27015(13) 0.33579(16) 0.95945(15) 0.0772(16) Uani 1 1 d D . . H9A H 0.3001 0.2942 0.9437 0.093 Uiso 1 1 calc R . . C10 C 0.17717(14) 0.34320(15) 0.95801(13) 0.0739(17) Uani 1 1 d D . . H10A H 0.1317 0.3077 0.9412 0.089 Uiso 1 1 calc R . . C11 C 0.16174(17) 0.40727(13) 0.98886(11) 0.0707(15) Uani 1 1 d D . . H11A H 0.1038 0.4244 0.9969 0.085 Uiso 1 1 calc R . . C12 C 0.24552(13) 0.4383(2) 1.00996(15) 0.0677(16) Uani 1 1 d D . . H12A H 0.2555 0.4818 1.0345 0.081 Uiso 1 1 calc R . . C13 C 0.2333(2) 0.4088(2) 0.84845(14) 0.0360(9) Uani 1 1 d . . . C14 C 0.2718(2) 0.6203(2) 0.75293(12) 0.0349(10) Uani 1 1 d . . . C15 C 0.2277(4) 0.5850(4) 0.70662(15) 0.0692(17) Uani 1 1 d . . . H15A H 0.1853 0.5483 0.7100 0.083 Uiso 1 1 calc R . . C16 C 0.2472(4) 0.6046(4) 0.65449(15) 0.079(2) Uani 1 1 d . . . H16A H 0.2168 0.5819 0.6230 0.095 Uiso 1 1 calc R . . C17 C 0.3146(4) 0.6599(3) 0.65012(16) 0.0728(16) Uani 1 1 d . . . H17A H 0.3276 0.6738 0.6157 0.087 Uiso 1 1 calc R . . C18 C 0.3579(3) 0.6909(3) 0.69563(16) 0.0637(14) Uani 1 1 d . . . H18A H 0.4032 0.7253 0.6934 0.076 Uiso 1 1 calc R . . C19 C 0.3353(3) 0.6714(3) 0.74777(15) 0.0542(12) Uani 1 1 d . . . H19A H 0.3651 0.6946 0.7793 0.065 Uiso 1 1 calc R . . C20 C 0.2084(2) 0.6963(2) 0.83962(14) 0.0349(9) Uani 1 1 d . . . C21 C 0.1584(3) 0.7400(2) 0.80062(17) 0.0438(11) Uani 1 1 d . . . H21A H 0.1466 0.7228 0.7645 0.053 Uiso 1 1 calc R . . C22 C 0.1249(3) 0.8089(3) 0.8131(2) 0.0658(15) Uani 1 1 d . . . H22A H 0.0891 0.8367 0.7863 0.079 Uiso 1 1 calc R . . C23 C 0.1461(3) 0.8355(3) 0.8667(2) 0.0741(15) Uani 1 1 d . . . H23A H 0.1274 0.8830 0.8755 0.089 Uiso 1 1 calc R . . C24 C 0.1948(2) 0.7918(3) 0.90725(17) 0.0500(11) Uani 1 1 d . . . H24A H 0.2060 0.8085 0.9436 0.060 Uiso 1 1 calc R . . C25 C 0.2262(2) 0.7242(2) 0.89326(14) 0.0383(9) Uani 1 1 d . . . H25A H 0.2605 0.6956 0.9203 0.046 Uiso 1 1 calc R . . C26 C 0.0755(2) 0.5987(2) 0.91266(13) 0.0309(8) Uani 1 1 d . . . C27 C 0.1088(3) 0.6131(3) 0.96760(15) 0.0470(12) Uani 1 1 d . . . H27A H 0.1534 0.5827 0.9861 0.056 Uiso 1 1 calc R . . C28 C 0.0758(3) 0.6728(3) 0.99531(17) 0.0553(14) Uani 1 1 d . . . H28A H 0.0964 0.6808 1.0326 0.066 Uiso 1 1 calc R . . C29 C 0.0148(3) 0.7182(3) 0.96803(19) 0.0695(15) Uani 1 1 d . . . H29A H -0.0050 0.7591 0.9863 0.083 Uiso 1 1 calc R . . C30 C -0.0203(3) 0.7061(3) 0.91245(19) 0.0572(13) Uani 1 1 d . . . H30A H -0.0638 0.7375 0.8939 0.069 Uiso 1 1 calc R . . C31 C 0.0121(3) 0.6456(2) 0.88617(17) 0.0484(11) Uani 1 1 d . . . H31A H -0.0101 0.6367 0.8493 0.058 Uiso 1 1 calc R . . C32 C 0.0119(3) 0.4652(2) 0.85936(16) 0.0399(11) Uani 1 1 d . . . C33 C 0.0091(3) 0.4096(3) 0.8222(2) 0.0720(14) Uani 1 1 d . . . H33A H 0.0588 0.4009 0.8052 0.086 Uiso 1 1 calc R . . C34 C -0.0678(3) 0.3635(3) 0.8080(2) 0.0676(15) Uani 1 1 d . . . H34A H -0.0694 0.3277 0.7803 0.081 Uiso 1 1 calc R . . C35 C -0.1396(3) 0.3720(3) 0.83547(17) 0.0533(13) Uani 1 1 d . . . H35A H -0.1895 0.3414 0.8280 0.064 Uiso 1 1 calc R . . C36 C -0.1340(3) 0.4291(4) 0.87532(18) 0.0697(17) Uani 1 1 d . . . H36A H -0.1816 0.4372 0.8943 0.084 Uiso 1 1 calc R . . C37 C -0.0609(3) 0.4717(3) 0.88622(16) 0.0460(11) Uani 1 1 d . . . H37A H -0.0592 0.5080 0.9136 0.055 Uiso 1 1 calc R . . C38 C 0.1380(2) 0.5538(2) 0.81038(13) 0.0312(9) Uani 1 1 d . . . H38A H 0.1398 0.5129 0.7846 0.037 Uiso 1 1 calc R . . H38B H 0.0916 0.5886 0.7949 0.037 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 W1 0.02893(6) 0.04361(8) 0.02545(6) -0.00655(5) 0.00810(5) 0.00816(6) Ru1 0.04001(13) 0.04063(15) 0.02653(11) 0.00674(11) 0.01506(9) 0.01263(13) P1 0.0292(3) 0.0347(4) 0.0197(3) -0.0034(3) 0.0096(3) 0.0030(4) P2 0.0276(3) 0.0359(4) 0.0236(3) -0.0029(3) 0.0086(3) 0.0050(4) O1 0.079(2) 0.0548(19) 0.094(2) -0.0257(18) 0.0223(18) -0.027(2) O2 0.085(2) 0.090(2) 0.0275(13) -0.0165(14) 0.0106(13) 0.023(2) O3 0.0649(18) 0.075(2) 0.0467(14) -0.0213(14) 0.0096(13) 0.0181(18) C1 0.057(2) 0.075(3) 0.045(2) -0.0243(19) 0.0181(16) 0.005(2) C2 0.0720(17) 0.066(3) 0.0650(17) -0.0132(18) 0.0615(11) 0.007(2) C3 0.0222(15) 0.097(4) 0.082(3) -0.008(3) 0.0202(15) 0.014(2) C4 0.0491(19) 0.092(3) 0.067(3) 0.020(2) 0.0257(17) 0.048(2) C5 0.052(3) 0.049(3) 0.056(3) -0.0099(17) 0.0127(15) 0.0387(17) C6 0.044(3) 0.072(2) 0.066(3) -0.025(2) 0.0207(16) -0.017(2) C7 0.051(2) 0.049(2) 0.043(2) -0.0059(18) 0.0002(17) 0.022(2) C8 0.062(2) 0.148(4) 0.0403(19) 0.049(2) 0.0090(17) 0.073(2) C9 0.117(4) 0.062(2) 0.058(2) 0.031(2) 0.027(2) 0.063(2) C10 0.097(3) 0.055(3) 0.079(3) 0.029(2) 0.042(2) 0.007(3) C11 0.084(2) 0.095(3) 0.0423(16) 0.0381(19) 0.0389(15) 0.008(3) C12 0.099(3) 0.072(3) 0.0358(19) 0.021(2) 0.023(2) 0.030(3) C13 0.0385(15) 0.0325(17) 0.0425(15) 0.0093(14) 0.0234(11) 0.0161(16) C14 0.0399(16) 0.055(2) 0.0106(12) -0.0016(14) 0.0077(11) 0.0045(18) C15 0.091(3) 0.098(4) 0.0230(16) -0.016(2) 0.0222(17) -0.027(3) C16 0.083(3) 0.142(5) 0.0147(16) -0.003(2) 0.0146(17) -0.019(4) C17 0.110(3) 0.083(3) 0.0353(17) 0.017(2) 0.0409(17) 0.024(3) C18 0.094(3) 0.059(3) 0.0490(18) -0.0065(19) 0.0475(15) -0.020(2) C19 0.087(3) 0.047(2) 0.0359(16) -0.0089(16) 0.0343(15) -0.014(2) C20 0.0323(13) 0.0356(18) 0.0421(15) 0.0058(15) 0.0221(11) 0.0084(16) C21 0.0391(18) 0.039(2) 0.055(2) 0.0083(18) 0.0124(15) -0.0003(19) C22 0.056(2) 0.058(3) 0.091(3) 0.018(2) 0.0343(19) 0.023(2) C23 0.0514(19) 0.041(2) 0.142(3) -0.025(2) 0.0522(18) 0.011(2) C24 0.0346(14) 0.046(2) 0.078(2) -0.0239(18) 0.0364(13) -0.0081(18) C25 0.0287(13) 0.0389(19) 0.0531(17) -0.0137(16) 0.0243(11) -0.0100(16) C26 0.0289(13) 0.0314(17) 0.0368(14) -0.0013(14) 0.0185(10) 0.0037(15) C27 0.051(2) 0.060(3) 0.0316(17) -0.0093(17) 0.0115(14) -0.012(2) C28 0.056(2) 0.072(3) 0.0413(18) -0.017(2) 0.0178(15) 0.003(2) C29 0.082(3) 0.068(3) 0.069(2) -0.018(2) 0.0429(18) -0.038(2) C30 0.050(2) 0.052(2) 0.072(3) 0.001(2) 0.0159(18) 0.031(2) C31 0.0511(19) 0.052(2) 0.0437(19) 0.0008(18) 0.0134(15) 0.0324(19) C32 0.0361(18) 0.043(2) 0.0394(19) -0.0052(16) 0.0012(15) -0.0119(18) C33 0.055(2) 0.068(3) 0.104(3) -0.048(2) 0.0468(17) -0.028(2) C34 0.073(3) 0.065(3) 0.073(2) -0.029(2) 0.0383(19) -0.021(3) C35 0.047(2) 0.066(3) 0.049(2) 0.010(2) 0.0115(16) -0.013(2) C36 0.068(2) 0.091(4) 0.058(2) -0.006(2) 0.0340(18) -0.028(3) C37 0.0470(18) 0.050(2) 0.0458(19) -0.0038(18) 0.0219(14) -0.010(2) C38 0.0385(16) 0.0379(19) 0.0186(13) -0.0015(13) 0.0087(11) 0.0017(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag W1 C6 1.926(6) . ? W1 C7 1.9373(19) . ? W1 C2 2.283(3) . ? W1 C3 2.285(3) . ? W1 C4 2.323(3) . ? W1 C1 2.356(3) . ? W1 P1 2.4223(12) . ? W1 C5 2.436(3) . ? W1 Ru1 3.0246(11) . ? Ru1 C13 1.793(4) . ? Ru1 C9 2.222(3) . ? Ru1 C10 2.227(3) . ? Ru1 C11 2.247(3) . ? Ru1 P2 2.2565(12) . ? Ru1 C8 2.262(3) . ? Ru1 C12 2.266(4) . ? P1 C38 1.841(4) . ? P1 C14 1.847(3) . ? P1 C20 1.849(4) . ? P2 C32 1.819(4) . ? P2 C26 1.834(4) . ? P2 C38 1.851(4) . ? O1 C6 1.180(7) . ? O2 C7 1.1887(17) . ? O3 C13 1.201(5) . ? C1 C2 1.404(3) . ? C1 C5 1.406(3) . ? C1 H1A 0.9800 . ? C2 C3 1.403(3) . ? C2 H2A 0.9800 . ? C3 C4 1.404(4) . ? C3 H3A 0.9800 . ? C4 C5 1.404(3) . ? C4 H4A 0.9800 . ? C5 H5A 0.9910 . ? C8 C9 1.411(4) . ? C8 C12 1.413(4) . ? C8 H8A 0.9800 . ? C9 C10 1.413(3) . ? C9 H9A 0.9800 . ? C10 C11 1.411(4) . ? C10 H10A 0.9800 . ? C11 C12 1.410(3) . ? C11 H11A 0.9800 . ? C12 H12A 0.9800 . ? C14 C19 1.348(6) . ? C14 C15 1.379(6) . ? C15 C16 1.401(6) . ? C15 H15A 0.9300 . ? C16 C17 1.437(9) . ? C16 H16A 0.9300 . ? C17 C18 1.326(6) . ? C17 H17A 0.9300 . ? C18 C19 1.419(6) . ? C18 H18A 0.9300 . ? C19 H19A 0.9300 . ? C20 C21 1.369(5) . ? C20 C25 1.394(5) . ? C21 C22 1.382(7) . ? C21 H21A 0.9300 . ? C22 C23 1.389(7) . ? C22 H22A 0.9300 . ? C23 C24 1.385(6) . ? C23 H23A 0.9300 . ? C24 C25 1.361(6) . ? C24 H24A 0.9300 . ? C25 H25A 0.9300 . ? C26 C31 1.362(5) . ? C26 C27 1.389(5) . ? C27 C28 1.398(7) . ? C27 H27A 0.9300 . ? C28 C29 1.331(7) . ? C28 H28A 0.9300 . ? C29 C30 1.403(6) . ? C29 H29A 0.9300 . ? C30 C31 1.387(7) . ? C30 H30A 0.9300 . ? C31 H31A 0.9300 . ? C32 C33 1.344(7) . ? C32 C37 1.377(6) . ? C33 C34 1.426(7) . ? C33 H33A 0.9300 . ? C34 C35 1.376(7) . ? C34 H34A 0.9300 . ? C35 C36 1.405(8) . ? C35 H35A 0.9300 . ? C36 C37 1.338(7) . ? C36 H36A 0.9300 . ? C37 H37A 0.9300 . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? 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 C6 W1 C7 77.18(17) . . ? C6 W1 C2 85.71(16) . . ? C7 W1 C2 145.44(13) . . ? C6 W1 C3 82.98(16) . . ? C7 W1 C3 111.41(12) . . ? C2 W1 C3 35.78(8) . . ? C6 W1 C4 113.64(15) . . ? C7 W1 C4 100.21(12) . . ? C2 W1 C4 59.62(10) . . ? C3 W1 C4 35.46(9) . . ? C6 W1 C1 119.37(16) . . ? C7 W1 C1 155.45(10) . . ? C2 W1 C1 35.19(9) . . ? C3 W1 C1 57.66(9) . . ? C4 W1 C1 57.53(10) . . ? C6 W1 P1 81.73(14) . . ? C7 W1 P1 102.72(10) . . ? C2 W1 P1 104.24(7) . . ? C3 W1 P1 138.17(6) . . ? C4 W1 P1 154.83(7) . . ? C1 W1 P1 97.86(8) . . ? C6 W1 C5 139.68(17) . . ? C7 W1 C5 121.54(10) . . ? C2 W1 C5 58.36(10) . . ? C3 W1 C5 57.39(10) . . ? C4 W1 C5 34.21(9) . . ? C1 W1 C5 34.08(7) . . ? P1 W1 C5 121.84(6) . . ? C6 W1 Ru1 138.18(15) . . ? C7 W1 Ru1 67.50(11) . . ? C2 W1 Ru1 136.07(7) . . ? C3 W1 Ru1 129.99(7) . . ? C4 W1 Ru1 94.54(8) . . ? C1 W1 Ru1 101.57(7) . . ? P1 W1 Ru1 84.83(4) . . ? C5 W1 Ru1 80.09(8) . . ? C13 Ru1 C9 95.83(15) . . ? C13 Ru1 C10 103.47(15) . . ? C9 Ru1 C10 37.03(8) . . ? C13 Ru1 C11 137.59(14) . . ? C9 Ru1 C11 61.52(11) . . ? C10 Ru1 C11 36.76(9) . . ? C13 Ru1 P2 86.99(12) . . ? C9 Ru1 P2 149.20(6) . . ? C10 Ru1 P2 112.51(7) . . ? C11 Ru1 P2 96.29(8) . . ? C13 Ru1 C8 121.89(13) . . ? C9 Ru1 C8 36.67(9) . . ? C10 Ru1 C8 61.33(10) . . ? C11 Ru1 C8 61.21(10) . . ? P2 Ru1 C8 150.96(7) . . ? C13 Ru1 C12 156.39(14) . . ? C9 Ru1 C12 60.85(13) . . ? C10 Ru1 C12 60.82(12) . . ? C11 Ru1 C12 36.41(9) . . ? P2 Ru1 C12 114.71(7) . . ? C8 Ru1 C12 36.35(9) . . ? C13 Ru1 W1 77.09(12) . . ? C9 Ru1 W1 117.39(7) . . ? C10 Ru1 W1 154.31(6) . . ? C11 Ru1 W1 144.33(6) . . ? P2 Ru1 W1 93.18(5) . . ? C8 Ru1 W1 96.12(8) . . ? C12 Ru1 W1 109.12(7) . . ? C38 P1 C14 103.61(15) . . ? C38 P1 C20 99.10(17) . . ? C14 P1 C20 99.22(18) . . ? C38 P1 W1 118.50(12) . . ? C14 P1 W1 111.97(12) . . ? C20 P1 W1 121.38(11) . . ? C32 P2 C26 100.82(18) . . ? C32 P2 C38 103.65(17) . . ? C26 P2 C38 105.26(17) . . ? C32 P2 Ru1 111.06(14) . . ? C26 P2 Ru1 123.24(11) . . ? C38 P2 Ru1 110.79(12) . . ? C2 C1 C5 110.2(2) . . ? C2 C1 W1 69.58(15) . . ? C5 C1 W1 76.07(17) . . ? C2 C1 H1A 124.8 . . ? C5 C1 H1A 124.8 . . ? W1 C1 H1A 124.8 . . ? C3 C2 C1 105.8(2) . . ? C3 C2 W1 72.18(17) . . ? C1 C2 W1 75.22(17) . . ? C3 C2 H2A 126.6 . . ? C1 C2 H2A 126.6 . . ? W1 C2 H2A 126.6 . . ? C2 C3 C4 109.3(2) . . ? C2 C3 W1 72.04(17) . . ? C4 C3 W1 73.75(17) . . ? C2 C3 H3A 125.2 . . ? C4 C3 H3A 125.2 . . ? W1 C3 H3A 125.2 . . ? C3 C4 C5 108.0(2) . . ? C3 C4 W1 70.80(16) . . ? C5 C4 W1 77.29(17) . . ? C3 C4 H4A 125.6 . . ? C5 C4 H4A 125.6 . . ? W1 C4 H4A 125.6 . . ? C4 C5 C1 106.5(2) . . ? C4 C5 W1 68.50(16) . . ? C1 C5 W1 69.85(16) . . ? C4 C5 H5A 124.1 . . ? C1 C5 H5A 129.3 . . ? W1 C5 H5A 128.0 . . ? O1 C6 W1 174.1(4) . . ? O2 C7 W1 168.4(3) . . ? C9 C8 C12 107.2(2) . . ? C9 C8 Ru1 70.11(16) . . ? C12 C8 Ru1 71.97(17) . . ? C9 C8 H8A 126.3 . . ? C12 C8 H8A 126.3 . . ? Ru1 C8 H8A 126.3 . . ? C8 C9 C10 108.4(2) . . ? C8 C9 Ru1 73.22(16) . . ? C10 C9 Ru1 71.68(16) . . ? C8 C9 H9A 125.7 . . ? C10 C9 H9A 125.7 . . ? Ru1 C9 H9A 125.7 . . ? C11 C10 C9 108.1(2) . . ? C11 C10 Ru1 72.39(16) . . ? C9 C10 Ru1 71.30(17) . . ? C11 C10 H10A 125.9 . . ? C9 C10 H10A 125.9 . . ? Ru1 C10 H10A 125.9 . . ? C12 C11 C10 107.5(2) . . ? C12 C11 Ru1 72.54(19) . . ? C10 C11 Ru1 70.86(17) . . ? C12 C11 H11A 126.2 . . ? C10 C11 H11A 126.2 . . ? Ru1 C11 H11A 126.2 . . ? C11 C12 C8 108.8(3) . . ? C11 C12 Ru1 71.05(18) . . ? C8 C12 Ru1 71.68(18) . . ? C11 C12 H12A 125.6 . . ? C8 C12 H12A 125.6 . . ? Ru1 C12 H12A 125.6 . . ? O3 C13 Ru1 171.2(3) . . ? C19 C14 C15 119.6(4) . . ? C19 C14 P1 117.5(3) . . ? C15 C14 P1 122.8(3) . . ? C14 C15 C16 119.7(5) . . ? C14 C15 H15A 120.2 . . ? C16 C15 H15A 120.2 . . ? C15 C16 C17 119.5(4) . . ? C15 C16 H16A 120.3 . . ? C17 C16 H16A 120.3 . . ? C18 C17 C16 119.3(4) . . ? C18 C17 H17A 120.3 . . ? C16 C17 H17A 120.3 . . ? C17 C18 C19 120.0(5) . . ? C17 C18 H18A 120.0 . . ? C19 C18 H18A 120.0 . . ? C14 C19 C18 121.8(4) . . ? C14 C19 H19A 119.1 . . ? C18 C19 H19A 119.1 . . ? C21 C20 C25 117.5(4) . . ? C21 C20 P1 121.6(3) . . ? C25 C20 P1 120.8(3) . . ? C20 C21 C22 122.3(4) . . ? C20 C21 H21A 118.8 . . ? C22 C21 H21A 118.8 . . ? C21 C22 C23 118.4(4) . . ? C21 C22 H22A 120.8 . . ? C23 C22 H22A 120.8 . . ? C24 C23 C22 120.5(5) . . ? C24 C23 H23A 119.8 . . ? C22 C23 H23A 119.8 . . ? C25 C24 C23 119.1(4) . . ? C25 C24 H24A 120.4 . . ? C23 C24 H24A 120.4 . . ? C24 C25 C20 122.0(3) . . ? C24 C25 H25A 119.0 . . ? C20 C25 H25A 119.0 . . ? C31 C26 C27 118.3(4) . . ? C31 C26 P2 121.3(3) . . ? C27 C26 P2 120.5(3) . . ? C26 C27 C28 120.7(4) . . ? C26 C27 H27A 119.7 . . ? C28 C27 H27A 119.7 . . ? C29 C28 C27 119.5(4) . . ? C29 C28 H28A 120.2 . . ? C27 C28 H28A 120.2 . . ? C28 C29 C30 121.7(5) . . ? C28 C29 H29A 119.1 . . ? C30 C29 H29A 119.1 . . ? C31 C30 C29 117.6(4) . . ? C31 C30 H30A 121.2 . . ? C29 C30 H30A 121.2 . . ? C26 C31 C30 122.1(4) . . ? C26 C31 H31A 118.9 . . ? C30 C31 H31A 118.9 . . ? C33 C32 C37 116.3(4) . . ? C33 C32 P2 118.7(3) . . ? C37 C32 P2 124.4(3) . . ? C32 C33 C34 122.1(5) . . ? C32 C33 H33A 119.0 . . ? C34 C33 H33A 119.0 . . ? C35 C34 C33 119.8(5) . . ? C35 C34 H34A 120.1 . . ? C33 C34 H34A 120.1 . . ? C34 C35 C36 117.1(4) . . ? C34 C35 H35A 121.5 . . ? C36 C35 H35A 121.5 . . ? C37 C36 C35 120.7(5) . . ? C37 C36 H36A 119.7 . . ? C35 C36 H36A 119.7 . . ? C36 C37 C32 123.9(4) . . ? C36 C37 H37A 118.0 . . ? C32 C37 H37A 118.0 . . ? P1 C38 P2 107.46(16) . . ? P1 C38 H38A 110.2 . . ? P2 C38 H38A 110.2 . . ? P1 C38 H38B 110.2 . . ? P2 C38 H38B 110.2 . . ? H38A C38 H38B 108.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 W1 Ru1 C13 145.5(2) . . . . ? C7 W1 Ru1 C13 -179.93(15) . . . . ? C2 W1 Ru1 C13 -31.20(14) . . . . ? C3 W1 Ru1 C13 -80.24(14) . . . . ? C4 W1 Ru1 C13 -80.75(14) . . . . ? C1 W1 Ru1 C13 -22.99(13) . . . . ? P1 W1 Ru1 C13 74.00(12) . . . . ? C5 W1 Ru1 C13 -49.62(13) . . . . ? C6 W1 Ru1 C9 -124.6(2) . . . . ? C7 W1 Ru1 C9 -90.01(14) . . . . ? C2 W1 Ru1 C9 58.72(13) . . . . ? C3 W1 Ru1 C9 9.68(12) . . . . ? C4 W1 Ru1 C9 9.17(12) . . . . ? C1 W1 Ru1 C9 66.93(12) . . . . ? P1 W1 Ru1 C9 163.92(10) . . . . ? C5 W1 Ru1 C9 40.30(11) . . . . ? C6 W1 Ru1 C10 -120.2(3) . . . . ? C7 W1 Ru1 C10 -85.6(2) . . . . ? C2 W1 Ru1 C10 63.1(2) . . . . ? C3 W1 Ru1 C10 14.1(2) . . . . ? C4 W1 Ru1 C10 13.6(2) . . . . ? C1 W1 Ru1 C10 71.3(2) . . . . ? P1 W1 Ru1 C10 168.29(18) . . . . ? C5 W1 Ru1 C10 44.68(19) . . . . ? C6 W1 Ru1 C11 -46.1(2) . . . . ? C7 W1 Ru1 C11 -11.50(15) . . . . ? C2 W1 Ru1 C11 137.23(14) . . . . ? C3 W1 Ru1 C11 88.19(14) . . . . ? C4 W1 Ru1 C11 87.68(13) . . . . ? C1 W1 Ru1 C11 145.44(13) . . . . ? P1 W1 Ru1 C11 -117.57(12) . . . . ? C5 W1 Ru1 C11 118.81(12) . . . . ? C6 W1 Ru1 P2 59.3(2) . . . . ? C7 W1 Ru1 P2 93.88(11) . . . . ? C2 W1 Ru1 P2 -117.38(9) . . . . ? C3 W1 Ru1 P2 -166.42(8) . . . . ? C4 W1 Ru1 P2 -166.93(7) . . . . ? C1 W1 Ru1 P2 -109.17(8) . . . . ? P1 W1 Ru1 P2 -12.19(3) . . . . ? C5 W1 Ru1 P2 -135.80(6) . . . . ? C6 W1 Ru1 C8 -93.2(2) . . . . ? C7 W1 Ru1 C8 -58.56(12) . . . . ? C2 W1 Ru1 C8 90.18(11) . . . . ? C3 W1 Ru1 C8 41.13(10) . . . . ? C4 W1 Ru1 C8 40.62(10) . . . . ? C1 W1 Ru1 C8 98.38(10) . . . . ? P1 W1 Ru1 C8 -164.63(7) . . . . ? C5 W1 Ru1 C8 71.76(8) . . . . ? C6 W1 Ru1 C12 -58.3(2) . . . . ? C7 W1 Ru1 C12 -23.66(13) . . . . ? C2 W1 Ru1 C12 125.08(12) . . . . ? C3 W1 Ru1 C12 76.03(11) . . . . ? C4 W1 Ru1 C12 75.53(11) . . . . ? C1 W1 Ru1 C12 133.28(11) . . . . ? P1 W1 Ru1 C12 -129.73(9) . . . . ? C5 W1 Ru1 C12 106.66(10) . . . . ? C6 W1 P1 C38 -156.10(19) . . . . ? C7 W1 P1 C38 -81.33(16) . . . . ? C2 W1 P1 C38 120.50(15) . . . . ? C3 W1 P1 C38 134.24(16) . . . . ? C4 W1 P1 C38 73.9(2) . . . . ? C1 W1 P1 C38 85.19(15) . . . . ? C5 W1 P1 C38 59.15(16) . . . . ? Ru1 W1 P1 C38 -15.81(13) . . . . ? C6 W1 P1 C14 83.4(2) . . . . ? C7 W1 P1 C14 158.15(17) . . . . ? C2 W1 P1 C14 -0.02(16) . . . . ? C3 W1 P1 C14 13.72(18) . . . . ? C4 W1 P1 C14 -46.7(2) . . . . ? C1 W1 P1 C14 -35.33(16) . . . . ? C5 W1 P1 C14 -61.37(17) . . . . ? Ru1 W1 P1 C14 -136.33(14) . . . . ? C6 W1 P1 C20 -33.3(2) . . . . ? C7 W1 P1 C20 41.50(17) . . . . ? C2 W1 P1 C20 -116.67(16) . . . . ? C3 W1 P1 C20 -102.93(17) . . . . ? C4 W1 P1 C20 -163.3(2) . . . . ? C1 W1 P1 C20 -151.98(15) . . . . ? C5 W1 P1 C20 -178.02(16) . . . . ? Ru1 W1 P1 C20 107.02(14) . . . . ? C13 Ru1 P2 C32 77.01(19) . . . . ? C9 Ru1 P2 C32 -19.3(2) . . . . ? C10 Ru1 P2 C32 -26.34(17) . . . . ? C11 Ru1 P2 C32 -60.56(16) . . . . ? C8 Ru1 P2 C32 -97.5(2) . . . . ? C12 Ru1 P2 C32 -93.36(17) . . . . ? W1 Ru1 P2 C32 153.89(15) . . . . ? C13 Ru1 P2 C26 -163.45(18) . . . . ? C9 Ru1 P2 C26 100.2(2) . . . . ? C10 Ru1 P2 C26 93.20(17) . . . . ? C11 Ru1 P2 C26 58.98(16) . . . . ? C8 Ru1 P2 C26 22.1(2) . . . . ? C12 Ru1 P2 C26 26.18(17) . . . . ? W1 Ru1 P2 C26 -86.57(14) . . . . ? C13 Ru1 P2 C38 -37.62(17) . . . . ? C9 Ru1 P2 C38 -134.0(2) . . . . ? C10 Ru1 P2 C38 -140.96(15) . . . . ? C11 Ru1 P2 C38 -175.19(14) . . . . ? C8 Ru1 P2 C38 147.91(18) . . . . ? C12 Ru1 P2 C38 152.01(15) . . . . ? W1 Ru1 P2 C38 39.26(13) . . . . ? C6 W1 C1 C2 18.7(2) . . . . ? C7 W1 C1 C2 -109.6(3) . . . . ? C3 W1 C1 C2 -39.80(14) . . . . ? C4 W1 C1 C2 -82.08(17) . . . . ? P1 W1 C1 C2 103.60(14) . . . . ? C5 W1 C1 C2 -118.1(2) . . . . ? Ru1 W1 C1 C2 -170.11(13) . . . . ? C6 W1 C1 C5 136.8(2) . . . . ? C7 W1 C1 C5 8.6(4) . . . . ? C2 W1 C1 C5 118.1(2) . . . . ? C3 W1 C1 C5 78.33(18) . . . . ? C4 W1 C1 C5 36.04(17) . . . . ? P1 W1 C1 C5 -138.27(17) . . . . ? Ru1 W1 C1 C5 -51.98(18) . . . . ? C5 C1 C2 C3 0.4(3) . . . . ? W1 C1 C2 C3 66.2(2) . . . . ? C5 C1 C2 W1 -65.8(2) . . . . ? C6 W1 C2 C3 83.9(2) . . . . ? C7 W1 C2 C3 24.0(3) . . . . ? C4 W1 C2 C3 -36.73(15) . . . . ? C1 W1 C2 C3 -112.3(2) . . . . ? P1 W1 C2 C3 164.28(14) . . . . ? C5 W1 C2 C3 -76.85(16) . . . . ? Ru1 W1 C2 C3 -98.29(15) . . . . ? C6 W1 C2 C1 -163.72(19) . . . . ? C7 W1 C2 C1 136.35(19) . . . . ? C3 W1 C2 C1 112.3(2) . . . . ? C4 W1 C2 C1 75.60(16) . . . . ? P1 W1 C2 C1 -83.39(15) . . . . ? C5 W1 C2 C1 35.49(14) . . . . ? Ru1 W1 C2 C1 14.04(18) . . . . ? C1 C2 C3 C4 -3.5(3) . . . . ? W1 C2 C3 C4 64.8(2) . . . . ? C1 C2 C3 W1 -68.3(2) . . . . ? C6 W1 C3 C2 -92.4(2) . . . . ? C7 W1 C3 C2 -165.64(17) . . . . ? C4 W1 C3 C2 117.2(2) . . . . ? C1 W1 C3 C2 39.12(15) . . . . ? P1 W1 C3 C2 -23.2(2) . . . . ? C5 W1 C3 C2 79.78(16) . . . . ? Ru1 W1 C3 C2 116.34(14) . . . . ? C6 W1 C3 C4 150.4(2) . . . . ? C7 W1 C3 C4 77.15(18) . . . . ? C2 W1 C3 C4 -117.2(2) . . . . ? C1 W1 C3 C4 -78.09(17) . . . . ? P1 W1 C3 C4 -140.40(14) . . . . ? C5 W1 C3 C4 -37.43(15) . . . . ? Ru1 W1 C3 C4 -0.87(17) . . . . ? C2 C3 C4 C5 5.3(3) . . . . ? W1 C3 C4 C5 69.0(2) . . . . ? C2 C3 C4 W1 -63.7(2) . . . . ? C6 W1 C4 C3 -32.4(2) . . . . ? C7 W1 C4 C3 -112.74(17) . . . . ? C2 W1 C4 C3 37.07(14) . . . . ? C1 W1 C4 C3 78.49(16) . . . . ? P1 W1 C4 C3 91.83(19) . . . . ? C5 W1 C4 C3 114.4(2) . . . . ? Ru1 W1 C4 C3 179.33(13) . . . . ? C6 W1 C4 C5 -146.8(2) . . . . ? C7 W1 C4 C5 132.86(19) . . . . ? C2 W1 C4 C5 -77.33(18) . . . . ? C3 W1 C4 C5 -114.4(2) . . . . ? C1 W1 C4 C5 -35.91(16) . . . . ? P1 W1 C4 C5 -22.6(3) . . . . ? Ru1 W1 C4 C5 64.93(17) . . . . ? C3 C4 C5 C1 -4.9(3) . . . . ? W1 C4 C5 C1 59.8(2) . . . . ? C3 C4 C5 W1 -64.7(2) . . . . ? C2 C1 C5 C4 2.8(4) . . . . ? W1 C1 C5 C4 -58.9(2) . . . . ? C2 C1 C5 W1 61.7(2) . . . . ? C6 W1 C5 C4 50.9(3) . . . . ? C7 W1 C5 C4 -57.8(2) . . . . ? C2 W1 C5 C4 81.36(19) . . . . ? C3 W1 C5 C4 38.84(16) . . . . ? C1 W1 C5 C4 118.0(3) . . . . ? P1 W1 C5 C4 168.92(14) . . . . ? Ru1 W1 C5 C4 -113.57(17) . . . . ? C6 W1 C5 C1 -67.1(3) . . . . ? C7 W1 C5 C1 -175.83(19) . . . . ? C2 W1 C5 C1 -36.65(16) . . . . ? C3 W1 C5 C1 -79.17(18) . . . . ? C4 W1 C5 C1 -118.0(3) . . . . ? P1 W1 C5 C1 50.9(2) . . . . ? Ru1 W1 C5 C1 128.42(17) . . . . ? C7 W1 C6 O1 99(4) . . . . ? C2 W1 C6 O1 -51(4) . . . . ? C3 W1 C6 O1 -15(4) . . . . ? C4 W1 C6 O1 3(4) . . . . ? C1 W1 C6 O1 -62(4) . . . . ? P1 W1 C6 O1 -156(4) . . . . ? C5 W1 C6 O1 -25(4) . . . . ? Ru1 W1 C6 O1 131(4) . . . . ? C6 W1 C7 O2 -46.8(12) . . . . ? C2 W1 C7 O2 15.4(13) . . . . ? C3 W1 C7 O2 30.3(12) . . . . ? C4 W1 C7 O2 65.3(12) . . . . ? C1 W1 C7 O2 88.6(12) . . . . ? P1 W1 C7 O2 -125.1(12) . . . . ? C5 W1 C7 O2 94.3(12) . . . . ? Ru1 W1 C7 O2 156.1(13) . . . . ? C13 Ru1 C8 C9 -50.5(2) . . . . ? C10 Ru1 C8 C9 37.89(16) . . . . ? C11 Ru1 C8 C9 80.03(17) . . . . ? P2 Ru1 C8 C9 122.95(16) . . . . ? C12 Ru1 C8 C9 116.7(2) . . . . ? W1 Ru1 C8 C9 -129.12(16) . . . . ? C13 Ru1 C8 C12 -167.2(2) . . . . ? C9 Ru1 C8 C12 -116.7(2) . . . . ? C10 Ru1 C8 C12 -78.78(18) . . . . ? C11 Ru1 C8 C12 -36.63(16) . . . . ? P2 Ru1 C8 C12 6.3(2) . . . . ? W1 Ru1 C8 C12 114.21(16) . . . . ? C12 C8 C9 C10 -0.7(4) . . . . ? Ru1 C8 C9 C10 -63.5(2) . . . . ? C12 C8 C9 Ru1 62.8(2) . . . . ? C13 Ru1 C9 C8 138.79(19) . . . . ? C10 Ru1 C9 C8 -116.5(3) . . . . ? C11 Ru1 C9 C8 -79.12(18) . . . . ? P2 Ru1 C9 C8 -127.30(16) . . . . ? C12 Ru1 C9 C8 -37.34(16) . . . . ? W1 Ru1 C9 C8 60.32(18) . . . . ? C13 Ru1 C9 C10 -104.7(2) . . . . ? C11 Ru1 C9 C10 37.41(17) . . . . ? P2 Ru1 C9 C10 -10.8(3) . . . . ? C8 Ru1 C9 C10 116.5(3) . . . . ? C12 Ru1 C9 C10 79.19(18) . . . . ? W1 Ru1 C9 C10 176.85(15) . . . . ? C8 C9 C10 C11 1.0(4) . . . . ? Ru1 C9 C10 C11 -63.5(2) . . . . ? C8 C9 C10 Ru1 64.5(2) . . . . ? C13 Ru1 C10 C11 -161.45(17) . . . . ? C9 Ru1 C10 C11 116.8(2) . . . . ? P2 Ru1 C10 C11 -69.10(15) . . . . ? C8 Ru1 C10 C11 79.33(16) . . . . ? C12 Ru1 C10 C11 37.57(14) . . . . ? W1 Ru1 C10 C11 110.38(18) . . . . ? C13 Ru1 C10 C9 81.7(2) . . . . ? C11 Ru1 C10 C9 -116.8(2) . . . . ? P2 Ru1 C10 C9 174.06(16) . . . . ? C8 Ru1 C10 C9 -37.51(17) . . . . ? C12 Ru1 C10 C9 -79.27(19) . . . . ? W1 Ru1 C10 C9 -6.5(3) . . . . ? C9 C10 C11 C12 -1.0(4) . . . . ? Ru1 C10 C11 C12 -63.7(2) . . . . ? C9 C10 C11 Ru1 62.8(2) . . . . ? C13 Ru1 C11 C12 143.6(2) . . . . ? C9 Ru1 C11 C12 78.57(18) . . . . ? C10 Ru1 C11 C12 116.3(2) . . . . ? P2 Ru1 C11 C12 -124.00(17) . . . . ? C8 Ru1 C11 C12 36.57(16) . . . . ? W1 Ru1 C11 C12 -19.6(2) . . . . ? C13 Ru1 C11 C10 27.3(2) . . . . ? C9 Ru1 C11 C10 -37.68(14) . . . . ? P2 Ru1 C11 C10 119.74(13) . . . . ? C8 Ru1 C11 C10 -79.68(15) . . . . ? C12 Ru1 C11 C10 -116.3(2) . . . . ? W1 Ru1 C11 C10 -135.84(12) . . . . ? C10 C11 C12 C8 0.6(4) . . . . ? Ru1 C11 C12 C8 -62.1(2) . . . . ? C10 C11 C12 Ru1 62.6(2) . . . . ? C9 C8 C12 C11 0.1(4) . . . . ? Ru1 C8 C12 C11 61.7(2) . . . . ? C9 C8 C12 Ru1 -61.6(2) . . . . ? C13 Ru1 C12 C11 -90.2(3) . . . . ? C9 Ru1 C12 C11 -80.58(18) . . . . ? C10 Ru1 C12 C11 -37.93(15) . . . . ? P2 Ru1 C12 C11 65.11(18) . . . . ? C8 Ru1 C12 C11 -118.2(3) . . . . ? W1 Ru1 C12 C11 168.06(14) . . . . ? C13 Ru1 C12 C8 28.0(4) . . . . ? C9 Ru1 C12 C8 37.67(15) . . . . ? C10 Ru1 C12 C8 80.31(18) . . . . ? C11 Ru1 C12 C8 118.2(3) . . . . ? P2 Ru1 C12 C8 -176.65(13) . . . . ? W1 Ru1 C12 C8 -73.70(17) . . . . ? C9 Ru1 C13 O3 53(2) . . . . ? C10 Ru1 C13 O3 16(2) . . . . ? C11 Ru1 C13 O3 -1(2) . . . . ? P2 Ru1 C13 O3 -97(2) . . . . ? C8 Ru1 C13 O3 80(2) . . . . ? C12 Ru1 C13 O3 61(2) . . . . ? W1 Ru1 C13 O3 169(2) . . . . ? C38 P1 C14 C19 163.3(3) . . . . ? C20 P1 C14 C19 61.5(4) . . . . ? W1 P1 C14 C19 -67.9(4) . . . . ? C38 P1 C14 C15 -15.7(4) . . . . ? C20 P1 C14 C15 -117.5(4) . . . . ? W1 P1 C14 C15 113.1(4) . . . . ? C19 C14 C15 C16 -2.3(8) . . . . ? P1 C14 C15 C16 176.8(4) . . . . ? C14 C15 C16 C17 1.6(9) . . . . ? C15 C16 C17 C18 0.8(9) . . . . ? C16 C17 C18 C19 -2.4(8) . . . . ? C15 C14 C19 C18 0.6(7) . . . . ? P1 C14 C19 C18 -178.5(4) . . . . ? C17 C18 C19 C14 1.8(8) . . . . ? C38 P1 C20 C21 -67.6(3) . . . . ? C14 P1 C20 C21 37.9(4) . . . . ? W1 P1 C20 C21 160.8(3) . . . . ? C38 P1 C20 C25 109.3(3) . . . . ? C14 P1 C20 C25 -145.2(3) . . . . ? W1 P1 C20 C25 -22.3(3) . . . . ? C25 C20 C21 C22 -1.0(6) . . . . ? P1 C20 C21 C22 176.1(4) . . . . ? C20 C21 C22 C23 2.7(7) . . . . ? C21 C22 C23 C24 -4.0(7) . . . . ? C22 C23 C24 C25 3.8(7) . . . . ? C23 C24 C25 C20 -2.0(6) . . . . ? C21 C20 C25 C24 0.6(6) . . . . ? P1 C20 C25 C24 -176.4(3) . . . . ? C32 P2 C26 C31 -60.3(4) . . . . ? C38 P2 C26 C31 47.2(4) . . . . ? Ru1 P2 C26 C31 175.5(3) . . . . ? C32 P2 C26 C27 118.7(3) . . . . ? C38 P2 C26 C27 -133.7(3) . . . . ? Ru1 P2 C26 C27 -5.5(4) . . . . ? C31 C26 C27 C28 2.0(6) . . . . ? P2 C26 C27 C28 -177.0(4) . . . . ? C26 C27 C28 C29 -3.0(7) . . . . ? C27 C28 C29 C30 2.7(8) . . . . ? C28 C29 C30 C31 -1.4(8) . . . . ? C27 C26 C31 C30 -0.7(6) . . . . ? P2 C26 C31 C30 178.3(4) . . . . ? C29 C30 C31 C26 0.4(7) . . . . ? C26 P2 C32 C33 165.5(4) . . . . ? C38 P2 C32 C33 56.7(4) . . . . ? Ru1 P2 C32 C33 -62.3(4) . . . . ? C26 P2 C32 C37 -23.3(4) . . . . ? C38 P2 C32 C37 -132.1(4) . . . . ? Ru1 P2 C32 C37 108.9(4) . . . . ? C37 C32 C33 C34 4.8(7) . . . . ? P2 C32 C33 C34 176.7(4) . . . . ? C32 C33 C34 C35 -4.6(8) . . . . ? C33 C34 C35 C36 2.5(7) . . . . ? C34 C35 C36 C37 -1.2(7) . . . . ? C35 C36 C37 C32 1.7(8) . . . . ? C33 C32 C37 C36 -3.5(7) . . . . ? P2 C32 C37 C36 -174.9(4) . . . . ? C14 P1 C38 P2 170.16(19) . . . . ? C20 P1 C38 P2 -88.0(2) . . . . ? W1 P1 C38 P2 45.4(2) . . . . ? C32 P2 C38 P1 -175.52(19) . . . . ? C26 P2 C38 P1 79.0(2) . . . . ? Ru1 P2 C38 P1 -56.3(2) . . . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 27.60 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 0.980 _refine_diff_density_min -0.947 _refine_diff_density_rms 0.352 #===END data_Cp*Ru(CO)(dppm)W(CO)2Cp _database_code_CSD 211629 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety Cp*Ru(CO)(dppm)W(CO)2Cp _chemical_formula_sum 'C47 H52 O4 P2 Ru W' _chemical_formula_weight 1027.75 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 13.246(2) _cell_length_b 15.526(2) _cell_length_c 21.175(3) _cell_angle_alpha 90.00 _cell_angle_beta 104.618(4) _cell_angle_gamma 90.00 _cell_volume 4214.1(11) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used CCD _cell_measurement_theta_min 1 _cell_measurement_theta_max 27.5 _exptl_crystal_description PRISM _exptl_crystal_colour RED _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.620 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2056 _exptl_absorpt_coefficient_mu 3.20 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.5673 _exptl_absorpt_correction_T_max 0.6631 _exptl_absorpt_process_details 'SADABS; Sheldrick 1996' _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD Area Detector' _diffrn_measurement_method 'phi and omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27228 _diffrn_reflns_av_R_equivalents 0.0383 _diffrn_reflns_av_sigmaI/netI 0.0561 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 27.56 _reflns_number_total 9704 _reflns_number_gt 6815 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement SMART _computing_data_reduction SHELXTL _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.1000P)^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 0.00000(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 9704 _refine_ls_number_parameters 472 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0572 _refine_ls_R_factor_gt 0.0332 _refine_ls_wR_factor_ref 0.1110 _refine_ls_wR_factor_gt 0.0913 _refine_ls_goodness_of_fit_ref 0.695 _refine_ls_restrained_S_all 0.698 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.002 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 W1 W 0.651532(8) 0.800027(7) 0.335431(5) 0.03461(3) Uani 1 1 d . . . Ru1 Ru 0.469144(16) 0.854718(13) 0.221687(10) 0.02990(5) Uani 1 1 d . . . P1 P 0.70728(5) 0.94687(4) 0.33515(3) 0.03253(17) Uani 1 1 d . . . P2 P 0.51210(5) 0.99665(4) 0.23811(3) 0.03042(16) Uani 1 1 d . . . O1 O 0.63491(17) 0.83924(16) 0.15078(11) 0.0629(7) Uani 1 1 d . . . O2 O 0.44785(17) 0.81878(16) 0.38165(11) 0.0583(7) Uani 1 1 d . . . O3 O 0.7201(2) 0.82664(17) 0.48448(11) 0.0735(9) Uani 1 1 d . . . C1 C 0.3579(2) 0.73947(19) 0.22010(14) 0.0436(8) Uani 1 1 d . . . C2 C 0.3825(2) 0.74703(18) 0.15881(13) 0.0416(8) Uani 1 1 d . . . C3 C 0.3451(2) 0.8286(2) 0.13150(14) 0.0423(8) Uani 1 1 d . . . C4 C 0.2953(2) 0.87002(19) 0.17513(15) 0.0451(8) Uani 1 1 d . . . C5 C 0.3036(2) 0.8157(2) 0.23062(15) 0.0462(8) Uani 1 1 d . . . C6 C 0.3700(3) 0.6610(2) 0.26178(18) 0.0680(12) Uani 1 1 d . . . H6A H 0.3092 0.6253 0.2479 0.102 Uiso 1 1 calc R . . H6B H 0.3782 0.6775 0.3065 0.102 Uiso 1 1 calc R . . H6C H 0.4305 0.6294 0.2578 0.102 Uiso 1 1 calc R . . C7 C 0.4267(3) 0.6780(2) 0.12491(19) 0.0672(12) Uani 1 1 d . . . H7A H 0.3715 0.6411 0.1018 0.101 Uiso 1 1 calc R . . H7B H 0.4762 0.6448 0.1565 0.101 Uiso 1 1 calc R . . H7C H 0.4609 0.7036 0.0946 0.101 Uiso 1 1 calc R . . C8 C 0.3456(3) 0.8587(3) 0.06385(15) 0.0673(12) Uani 1 1 d . . . H8A H 0.2836 0.8387 0.0332 0.101 Uiso 1 1 calc R . . H8B H 0.4059 0.8361 0.0522 0.101 Uiso 1 1 calc R . . H8C H 0.3476 0.9205 0.0630 0.101 Uiso 1 1 calc R . . C9 C 0.2325(3) 0.9514(2) 0.16152(19) 0.0701(12) Uani 1 1 d . . . H9A H 0.1610 0.9374 0.1414 0.105 Uiso 1 1 calc R . . H9B H 0.2595 0.9873 0.1327 0.105 Uiso 1 1 calc R . . H9C H 0.2368 0.9814 0.2017 0.105 Uiso 1 1 calc R . . C10 C 0.2421(3) 0.8261(3) 0.28014(19) 0.0765(13) Uani 1 1 d . . . H10A H 0.1750 0.7995 0.2645 0.115 Uiso 1 1 calc R . . H10B H 0.2331 0.8863 0.2876 0.115 Uiso 1 1 calc R . . H10C H 0.2786 0.7993 0.3203 0.115 Uiso 1 1 calc R . . C11 C 0.7630(2) 0.7425(2) 0.27506(17) 0.0546(9) Uani 1 1 d . . . H11A H 0.7940 0.7743 0.2446 0.066 Uiso 1 1 calc R . . C12 C 0.8090(3) 0.7291(2) 0.34196(18) 0.0605(11) Uani 1 1 d . . . H12A H 0.8782 0.7492 0.3660 0.073 Uiso 1 1 calc R . . C13 C 0.7444(3) 0.6732(2) 0.36596(18) 0.0636(11) Uani 1 1 d . . . H13A H 0.7610 0.6478 0.4097 0.076 Uiso 1 1 calc R . . C14 C 0.6593(3) 0.65065(19) 0.31425(17) 0.0557(10) Uani 1 1 d . . . H14A H 0.6056 0.6080 0.3160 0.067 Uiso 1 1 calc R . . C15 C 0.6715(3) 0.69259(18) 0.25827(17) 0.0540(9) Uani 1 1 d . . . H15A H 0.6263 0.6854 0.2142 0.065 Uiso 1 1 calc R . . C16 C 0.5776(2) 0.84668(18) 0.18400(14) 0.0415(8) Uani 1 1 d . . . C17 C 0.5187(3) 0.81295(19) 0.35748(15) 0.0459(9) Uani 1 1 d . . . C18 C 0.6937(3) 0.82033(19) 0.42776(15) 0.0479(9) Uani 1 1 d . . . C19 C 0.8493(2) 0.94983(18) 0.34454(14) 0.0423(8) Uani 1 1 d . . . C20 C 0.9157(2) 0.9399(2) 0.40714(18) 0.0615(11) Uani 1 1 d . . . H20A H 0.8871 0.9392 0.4430 0.074 Uiso 1 1 calc R . . C21 C 1.0215(3) 0.9311(3) 0.4170(2) 0.0721(13) Uani 1 1 d . . . H21A H 1.0643 0.9244 0.4589 0.086 Uiso 1 1 calc R . . C22 C 1.0635(3) 0.9325(3) 0.3636(2) 0.0857(16) Uani 1 1 d . . . H22A H 1.1352 0.9270 0.3696 0.103 Uiso 1 1 calc R . . C23 C 1.0012(3) 0.9418(3) 0.3025(2) 0.0742(12) Uani 1 1 d . . . H23A H 1.0300 0.9423 0.2667 0.089 Uiso 1 1 calc R . . C24 C 0.8931(2) 0.9507(2) 0.29326(17) 0.0553(10) Uani 1 1 d . . . H24A H 0.8508 0.9574 0.2512 0.066 Uiso 1 1 calc R . . C25 C 0.6963(2) 1.02448(18) 0.39865(13) 0.0390(7) Uani 1 1 d . . . C26 C 0.6290(2) 1.01106(19) 0.43904(13) 0.0446(8) Uani 1 1 d . . . H26A H 0.5898 0.9607 0.4349 0.054 Uiso 1 1 calc R . . C27 C 0.6198(3) 1.0724(2) 0.48550(15) 0.0555(10) Uani 1 1 d . . . H27A H 0.5743 1.0632 0.5119 0.067 Uiso 1 1 calc R . . C28 C 0.6787(3) 1.1466(2) 0.49200(17) 0.0668(11) Uani 1 1 d . . . H28A H 0.6738 1.1869 0.5235 0.080 Uiso 1 1 calc R . . C29 C 0.7441(3) 1.1613(2) 0.45267(18) 0.0644(11) Uani 1 1 d . . . H29A H 0.7827 1.2120 0.4572 0.077 Uiso 1 1 calc R . . C30 C 0.7535(2) 1.1012(2) 0.40596(16) 0.0519(9) Uani 1 1 d . . . H30A H 0.7981 1.1120 0.3793 0.062 Uiso 1 1 calc R . . C31 C 0.4626(2) 1.06244(17) 0.29568(12) 0.0347(7) Uani 1 1 d . . . C32 C 0.4927(2) 1.14760(18) 0.30846(14) 0.0460(8) Uani 1 1 d . . . H32A H 0.5402 1.1727 0.2884 0.055 Uiso 1 1 calc R . . C33 C 0.4512(3) 1.1949(2) 0.35150(17) 0.0622(11) Uani 1 1 d . . . H33A H 0.4711 1.2520 0.3602 0.075 Uiso 1 1 calc R . . C34 C 0.3817(3) 1.1587(2) 0.38117(16) 0.0603(10) Uani 1 1 d . . . H34A H 0.3541 1.1914 0.4096 0.072 Uiso 1 1 calc R . . C35 C 0.3521(2) 1.0751(2) 0.36975(14) 0.0547(10) Uani 1 1 d . . . H35A H 0.3048 1.0508 0.3904 0.066 Uiso 1 1 calc R . . C36 C 0.3932(2) 1.0259(2) 0.32676(13) 0.0434(8) Uani 1 1 d . . . H36A H 0.3737 0.9685 0.3191 0.052 Uiso 1 1 calc R . . C37 C 0.4780(2) 1.06237(17) 0.16290(13) 0.0363(7) Uani 1 1 d . . . C38 C 0.4055(3) 1.1291(2) 0.15426(16) 0.0551(10) Uani 1 1 d . . . H38A H 0.3724 1.1424 0.1869 0.066 Uiso 1 1 calc R . . C39 C 0.3833(3) 1.1757(3) 0.09629(19) 0.0789(13) Uani 1 1 d . . . H39A H 0.3358 1.2209 0.0907 0.095 Uiso 1 1 calc R . . C40 C 0.4300(3) 1.1563(3) 0.04721(18) 0.0746(13) Uani 1 1 d . . . H40A H 0.4150 1.1881 0.0087 0.090 Uiso 1 1 calc R . . C41 C 0.4994(3) 1.0890(2) 0.05598(15) 0.0556(10) Uani 1 1 d . . . H41A H 0.5306 1.0744 0.0228 0.067 Uiso 1 1 calc R . . C43 C 0.65420(19) 1.01359(17) 0.26303(13) 0.0352(7) Uani 1 1 d . . . H43A H 0.6853 0.9973 0.2279 0.042 Uiso 1 1 calc R . . H43B H 0.6696 1.0738 0.2733 0.042 Uiso 1 1 calc R . . C42 C 0.5230(2) 1.04307(19) 0.11283(13) 0.0455(8) Uani 1 1 d . . . H42A H 0.5705 0.9979 0.1178 0.055 Uiso 1 1 calc R . . O4 O 0.5551(4) 1.3911(4) 0.4576(2) 0.227(3) Uiso 1 1 d D . . C44 C 0.5657(4) 1.3822(6) 0.5288(3) 0.234(5) Uiso 1 1 d D . . H44A H 0.5776 1.4361 0.5527 0.281 Uiso 1 1 calc R . . H44B H 0.6148 1.3383 0.5498 0.281 Uiso 1 1 calc R . . C45 C 0.4540(4) 1.3533(5) 0.5107(4) 0.181(3) Uiso 1 1 d D . . H45A H 0.4332 1.3380 0.5495 0.272 Uiso 1 1 calc R . . H45B H 0.4468 1.3042 0.4824 0.272 Uiso 1 1 calc R . . H45C H 0.4106 1.3993 0.4887 0.272 Uiso 1 1 calc R . . C46 C 0.6615(5) 1.4211(7) 0.4650(3) 0.278(6) Uiso 1 1 d D . . H46A H 0.7141 1.3793 0.4853 0.333 Uiso 1 1 calc R . . H46B H 0.6755 1.4766 0.4866 0.333 Uiso 1 1 calc R . . C47 C 0.6439(7) 1.4260(6) 0.3932(3) 0.226(4) Uiso 1 1 d D . . H47C H 0.7082 1.4400 0.3826 0.339 Uiso 1 1 calc R . . H47D H 0.5930 1.4698 0.3763 0.339 Uiso 1 1 calc R . . H47A H 0.6189 1.3714 0.3742 0.339 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 W1 0.03672(5) 0.02999(5) 0.03477(5) 0.00054(4) 0.00464(4) 0.00548(4) Ru1 0.02966(9) 0.02863(9) 0.03100(10) -0.00015(8) 0.00688(8) -0.00027(8) P1 0.0283(3) 0.0339(3) 0.0341(3) -0.0013(3) 0.0056(3) 0.0015(3) P2 0.0298(3) 0.0297(3) 0.0314(3) 0.0008(3) 0.0071(3) 0.0013(3) O1 0.0619(12) 0.0668(14) 0.0726(13) 0.0043(12) 0.0404(10) 0.0123(12) O2 0.0510(11) 0.0785(15) 0.0491(11) -0.0066(11) 0.0198(10) -0.0003(12) O3 0.0983(19) 0.0739(15) 0.0365(12) 0.0042(12) -0.0048(13) 0.0170(15) C1 0.0427(14) 0.0403(14) 0.0447(15) 0.0009(13) 0.0054(12) -0.0133(13) C2 0.0405(14) 0.0358(14) 0.0451(15) -0.0103(12) 0.0046(12) -0.0047(13) C3 0.0418(14) 0.0480(15) 0.0346(14) -0.0006(13) 0.0047(12) -0.0119(13) C4 0.0297(13) 0.0443(15) 0.0546(17) -0.0015(14) -0.0021(12) 0.0019(12) C5 0.0332(13) 0.0613(18) 0.0446(15) -0.0097(14) 0.0106(12) -0.0096(14) C6 0.077(2) 0.0533(18) 0.067(2) 0.0138(17) 0.0058(19) -0.0265(18) C7 0.063(2) 0.0583(19) 0.075(2) -0.0259(18) 0.0087(19) -0.0053(18) C8 0.073(2) 0.085(2) 0.0357(16) 0.0082(17) 0.0000(16) -0.021(2) C9 0.0443(18) 0.064(2) 0.088(3) -0.005(2) -0.0086(18) 0.0136(17) C10 0.0455(16) 0.117(3) 0.075(2) -0.020(2) 0.0301(16) -0.023(2) C11 0.0503(16) 0.0458(16) 0.073(2) -0.0032(16) 0.0246(15) 0.0158(14) C12 0.0457(17) 0.0494(17) 0.082(2) -0.0030(17) 0.0075(17) 0.0192(15) C13 0.078(2) 0.0409(15) 0.067(2) 0.0068(16) 0.0100(19) 0.0278(16) C14 0.0640(19) 0.0324(14) 0.0685(19) -0.0090(15) 0.0130(16) 0.0105(14) C15 0.0586(18) 0.0428(15) 0.0579(18) -0.0155(14) 0.0095(15) 0.0205(14) C16 0.0421(14) 0.0390(14) 0.0448(15) 0.0011(12) 0.0136(12) 0.0035(13) C17 0.0467(16) 0.0452(16) 0.0434(15) -0.0017(13) 0.0070(13) -0.0012(14) C18 0.0540(17) 0.0405(14) 0.0440(16) 0.0055(13) 0.0025(14) 0.0081(14) C19 0.0345(13) 0.0389(14) 0.0510(16) -0.0045(13) 0.0064(12) 0.0046(12) C20 0.0387(16) 0.078(2) 0.061(2) -0.0051(18) -0.0005(15) 0.0036(17) C21 0.0372(17) 0.081(2) 0.087(3) -0.008(2) -0.0050(18) 0.0078(18) C22 0.0287(16) 0.073(2) 0.148(4) -0.012(3) 0.010(2) 0.0049(17) C23 0.0472(16) 0.079(3) 0.105(3) 0.004(2) 0.0361(17) 0.0071(18) C24 0.0437(15) 0.0541(18) 0.072(2) 0.0008(17) 0.0214(14) 0.0051(15) C25 0.0370(13) 0.0394(14) 0.0365(14) -0.0048(12) 0.0019(11) 0.0045(12) C26 0.0511(16) 0.0431(15) 0.0395(14) -0.0012(13) 0.0110(12) 0.0081(14) C27 0.0635(19) 0.0570(18) 0.0452(16) -0.0068(15) 0.0125(15) 0.0109(16) C28 0.061(2) 0.074(2) 0.0618(19) -0.0363(17) 0.0074(16) 0.0075(18) C29 0.058(2) 0.0518(18) 0.074(2) -0.0218(17) -0.0020(18) -0.0096(17) C30 0.0451(15) 0.0503(17) 0.0596(18) -0.0138(15) 0.0117(14) -0.0067(14) C31 0.0352(12) 0.0366(13) 0.0313(12) 0.0006(11) 0.0069(10) 0.0087(11) C32 0.0537(16) 0.0367(14) 0.0472(16) -0.0037(13) 0.0120(13) 0.0016(13) C33 0.072(2) 0.0488(17) 0.062(2) -0.0184(15) 0.0094(18) 0.0143(16) C34 0.0563(18) 0.076(2) 0.0479(17) -0.0184(16) 0.0111(15) 0.0199(17) C35 0.0453(15) 0.080(2) 0.0425(15) -0.0011(16) 0.0174(13) 0.0140(16) C36 0.0379(14) 0.0504(16) 0.0412(14) 0.0007(13) 0.0089(12) 0.0062(13) C37 0.0390(13) 0.0317(13) 0.0342(13) -0.0015(11) 0.0020(11) -0.0030(11) C38 0.0569(18) 0.0593(18) 0.0467(16) 0.0134(15) 0.0086(14) 0.0173(16) C39 0.088(3) 0.078(2) 0.064(2) 0.0221(19) 0.006(2) 0.043(2) C40 0.088(3) 0.077(2) 0.0530(19) 0.0315(18) 0.0075(19) 0.012(2) C41 0.0695(19) 0.0586(18) 0.0410(15) 0.0072(15) 0.0180(14) -0.0102(17) C43 0.0301(12) 0.0338(13) 0.0417(13) -0.0030(11) 0.0093(10) 0.0010(11) C42 0.0611(17) 0.0371(14) 0.0387(14) 0.0059(12) 0.0134(13) 0.0032(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag W1 C18 1.919(3) . ? W1 C17 1.942(4) . ? W1 C13 2.325(3) . ? W1 C12 2.332(3) . ? W1 C11 2.359(3) . ? W1 C14 2.369(3) . ? W1 C15 2.396(3) . ? W1 P1 2.3970(8) . ? W1 Ru1 3.0695(4) . ? Ru1 C16 1.815(3) . ? Ru1 C3 2.220(3) . ? Ru1 C2 2.262(3) . ? Ru1 C4 2.277(3) . ? Ru1 P2 2.2805(8) . ? Ru1 C1 2.313(3) . ? Ru1 C5 2.328(3) . ? P1 C43 1.832(3) . ? P1 C25 1.838(3) . ? P1 C19 1.841(3) . ? P2 C31 1.834(3) . ? P2 C43 1.841(3) . ? P2 C37 1.849(3) . ? O1 C16 1.163(4) . ? O2 C17 1.180(4) . ? O3 C18 1.167(4) . ? C1 C2 1.420(4) . ? C1 C5 1.431(4) . ? C1 C6 1.490(4) . ? C2 C3 1.428(4) . ? C2 C7 1.490(5) . ? C3 C4 1.417(5) . ? C3 C8 1.508(4) . ? C4 C5 1.428(4) . ? C4 C9 1.500(4) . ? C5 C10 1.490(5) . ? C11 C15 1.407(5) . ? C11 C12 1.409(5) . ? C12 C13 1.400(5) . ? C13 C14 1.403(5) . ? C14 C15 1.397(5) . ? C19 C24 1.354(5) . ? C19 C20 1.402(4) . ? C20 C21 1.371(5) . ? C21 C22 1.381(6) . ? C22 C23 1.355(6) . ? C23 C24 1.402(5) . ? C25 C30 1.399(4) . ? C25 C26 1.399(4) . ? C26 C27 1.396(4) . ? C27 C28 1.379(5) . ? C28 C29 1.364(6) . ? C29 C30 1.388(5) . ? C31 C36 1.380(4) . ? C31 C32 1.388(4) . ? C32 C33 1.387(5) . ? C33 C34 1.360(5) . ? C34 C35 1.359(5) . ? C35 C36 1.399(4) . ? C37 C42 1.374(4) . ? C37 C38 1.393(4) . ? C38 C39 1.391(5) . ? C39 C40 1.371(6) . ? C40 C41 1.373(5) . ? C41 C42 1.366(4) . ? O4 C46 1.455(7) . ? O4 C44 1.485(6) . ? C44 C45 1.500(7) . ? C46 C47 1.480(7) . ? 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 C18 W1 C17 77.68(14) . . ? C18 W1 C13 81.85(13) . . ? C17 W1 C13 117.97(14) . . ? C18 W1 C12 89.48(13) . . ? C17 W1 C12 152.37(13) . . ? C13 W1 C12 34.99(13) . . ? C18 W1 C11 123.58(13) . . ? C17 W1 C11 153.98(12) . . ? C13 W1 C11 58.01(13) . . ? C12 W1 C11 34.96(12) . . ? C18 W1 C14 109.77(12) . . ? C17 W1 C14 103.43(13) . . ? C13 W1 C14 34.77(11) . . ? C12 W1 C14 57.84(12) . . ? C11 W1 C14 57.55(12) . . ? C18 W1 C15 139.05(12) . . ? C17 W1 C15 119.90(12) . . ? C13 W1 C15 57.21(12) . . ? C12 W1 C15 57.36(12) . . ? C11 W1 C15 34.41(11) . . ? C14 W1 C15 34.08(12) . . ? C18 W1 P1 80.54(9) . . ? C17 W1 P1 101.58(9) . . ? C13 W1 P1 131.62(9) . . ? C12 W1 P1 100.25(9) . . ? C11 W1 P1 97.10(8) . . ? C14 W1 P1 154.46(10) . . ? C15 W1 P1 125.00(9) . . ? C18 W1 Ru1 136.32(10) . . ? C17 W1 Ru1 65.07(9) . . ? C13 W1 Ru1 135.15(9) . . ? C12 W1 Ru1 133.82(9) . . ? C11 W1 Ru1 98.97(8) . . ? C14 W1 Ru1 100.69(8) . . ? C15 W1 Ru1 81.83(8) . . ? P1 W1 Ru1 85.233(16) . . ? C16 Ru1 C3 96.06(12) . . ? C16 Ru1 C2 91.77(12) . . ? C3 Ru1 C2 37.16(10) . . ? C16 Ru1 C4 130.01(12) . . ? C3 Ru1 C4 36.71(11) . . ? C2 Ru1 C4 60.96(11) . . ? C16 Ru1 P2 86.49(9) . . ? C3 Ru1 P2 114.17(8) . . ? C2 Ru1 P2 150.95(7) . . ? C4 Ru1 P2 98.70(7) . . ? C16 Ru1 C1 120.83(12) . . ? C3 Ru1 C1 61.03(10) . . ? C2 Ru1 C1 36.15(11) . . ? C4 Ru1 C1 60.23(10) . . ? P2 Ru1 C1 152.04(8) . . ? C16 Ru1 C5 152.12(12) . . ? C3 Ru1 C5 60.95(11) . . ? C2 Ru1 C5 60.45(11) . . ? C4 Ru1 C5 36.11(11) . . ? P2 Ru1 C5 116.29(8) . . ? C1 Ru1 C5 35.92(11) . . ? C16 Ru1 W1 76.84(9) . . ? C3 Ru1 W1 152.85(8) . . ? C2 Ru1 W1 116.08(7) . . ? C4 Ru1 W1 151.44(8) . . ? P2 Ru1 W1 91.775(17) . . ? C1 Ru1 W1 99.78(7) . . ? C5 Ru1 W1 115.80(7) . . ? C43 P1 C25 98.88(12) . . ? C43 P1 C19 104.04(13) . . ? C25 P1 C19 99.88(13) . . ? C43 P1 W1 119.09(8) . . ? C25 P1 W1 122.71(10) . . ? C19 P1 W1 109.29(9) . . ? C31 P2 C43 103.97(12) . . ? C31 P2 C37 102.38(12) . . ? C43 P2 C37 100.26(13) . . ? C31 P2 Ru1 121.48(9) . . ? C43 P2 Ru1 112.30(9) . . ? C37 P2 Ru1 113.87(8) . . ? C2 C1 C5 108.3(3) . . ? C2 C1 C6 126.4(3) . . ? C5 C1 C6 124.6(3) . . ? C2 C1 Ru1 69.96(16) . . ? C5 C1 Ru1 72.63(17) . . ? C6 C1 Ru1 130.6(2) . . ? C1 C2 C3 107.9(3) . . ? C1 C2 C7 126.1(3) . . ? C3 C2 C7 125.6(3) . . ? C1 C2 Ru1 73.89(16) . . ? C3 C2 Ru1 69.83(15) . . ? C7 C2 Ru1 127.8(2) . . ? C4 C3 C2 108.0(3) . . ? C4 C3 C8 126.4(3) . . ? C2 C3 C8 125.1(3) . . ? C4 C3 Ru1 73.82(15) . . ? C2 C3 Ru1 73.01(15) . . ? C8 C3 Ru1 125.5(2) . . ? C3 C4 C5 108.5(3) . . ? C3 C4 C9 125.7(3) . . ? C5 C4 C9 125.4(3) . . ? C3 C4 Ru1 69.46(15) . . ? C5 C4 Ru1 73.92(16) . . ? C9 C4 Ru1 128.5(2) . . ? C4 C5 C1 107.3(3) . . ? C4 C5 C10 125.0(3) . . ? C1 C5 C10 125.8(3) . . ? C4 C5 Ru1 69.98(17) . . ? C1 C5 Ru1 71.46(17) . . ? C10 C5 Ru1 136.2(2) . . ? C15 C11 C12 107.4(3) . . ? C15 C11 W1 74.2(2) . . ? C12 C11 W1 71.5(2) . . ? C13 C12 C11 107.9(3) . . ? C13 C12 W1 72.2(2) . . ? C11 C12 W1 73.57(19) . . ? C12 C13 C14 108.4(3) . . ? C12 C13 W1 72.78(19) . . ? C14 C13 W1 74.35(18) . . ? C15 C14 C13 107.7(3) . . ? C15 C14 W1 73.99(18) . . ? C13 C14 W1 70.88(18) . . ? C14 C15 C11 108.6(3) . . ? C14 C15 W1 71.93(19) . . ? C11 C15 W1 71.37(19) . . ? O1 C16 Ru1 169.1(2) . . ? O2 C17 W1 168.6(2) . . ? O3 C18 W1 175.3(3) . . ? C24 C19 C20 117.7(3) . . ? C24 C19 P1 123.1(2) . . ? C20 C19 P1 118.6(3) . . ? C21 C20 C19 121.9(4) . . ? C20 C21 C22 118.7(3) . . ? C23 C22 C21 120.7(3) . . ? C22 C23 C24 119.8(4) . . ? C19 C24 C23 121.1(3) . . ? C30 C25 C26 118.0(3) . . ? C30 C25 P1 119.9(2) . . ? C26 C25 P1 122.0(2) . . ? C27 C26 C25 120.8(3) . . ? C28 C27 C26 119.5(3) . . ? C29 C28 C27 120.7(3) . . ? C28 C29 C30 120.5(3) . . ? C29 C30 C25 120.5(3) . . ? C36 C31 C32 119.5(3) . . ? C36 C31 P2 118.8(2) . . ? C32 C31 P2 121.8(2) . . ? C33 C32 C31 119.4(3) . . ? C34 C33 C32 120.7(3) . . ? C35 C34 C33 120.7(3) . . ? C34 C35 C36 119.7(3) . . ? C31 C36 C35 120.1(3) . . ? C42 C37 C38 118.7(3) . . ? C42 C37 P2 119.0(2) . . ? C38 C37 P2 122.3(2) . . ? C39 C38 C37 119.2(3) . . ? C40 C39 C38 121.3(4) . . ? C39 C40 C41 118.7(3) . . ? C42 C41 C40 120.9(3) . . ? P1 C43 P2 107.92(14) . . ? C41 C42 C37 121.2(3) . . ? C46 O4 C44 94.6(4) . . ? O4 C44 C45 86.2(5) . . ? O4 C46 C47 90.5(5) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.56 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.881 _refine_diff_density_min -0.526 _refine_diff_density_rms 0.111 #===END data_[CpRu(CO)(dppm)(H)Mo(CO)2Cp][BF4] _database_code_CSD 211630 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety [CpRu(CO)(dppm)(H)Mo(CO)2Cp][BF4] _chemical_formula_sum 'C38 H33 B F4 Mo O3 P2 Ru' _chemical_formula_weight 883.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 20.923(3) _cell_length_b 10.3501(14) _cell_length_c 17.962(3) _cell_angle_alpha 90.00 _cell_angle_beta 111.211(3) _cell_angle_gamma 90.00 _cell_volume 3626.2(9) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 8700 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27.5 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.618 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1768 _exptl_absorpt_coefficient_mu 0.908 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7724 _exptl_absorpt_correction_T_max 0.9147 _exptl_absorpt_process_details 'SADABS; Sheldrick 1996' _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD Area Detector' _diffrn_measurement_method 'phi and omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12074 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_av_sigmaI/netI 0.0373 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 27.54 _reflns_number_total 6262 _reflns_number_gt 5606 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL NT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL NT' _computing_publication_material 'Bruker SHELXTL NT' _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^)+(0.0500P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(3) _refine_ls_number_reflns 6262 _refine_ls_number_parameters 447 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.0878 _refine_ls_wR_factor_gt 0.0849 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.011 _refine_ls_shift/su_mean 0.003 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 0.508455(10) 0.643513(19) 0.358233(12) 0.03730(5) Uani 1 1 d . . . Mo1 Mo 0.392091(10) 0.41793(2) 0.329670(11) 0.03695(5) Uani 1 1 d . . . H1M H 0.4399 0.5287 0.2987 0.150 Uiso 1 1 d . . . P1 P 0.53724(3) 0.58390(6) 0.25072(4) 0.03324(16) Uani 1 1 d . . . P2 P 0.44990(3) 0.33793(6) 0.24068(4) 0.03266(16) Uani 1 1 d . . . O1 O 0.61157(12) 0.4675(3) 0.47290(15) 0.0735(8) Uani 1 1 d . . . O2 O 0.46878(14) 0.4586(3) 0.51307(13) 0.0814(9) Uani 1 1 d . . . O3 O 0.41519(12) 0.1319(2) 0.38513(15) 0.0638(7) Uani 1 1 d . . . C1 C 0.51460(19) 0.8539(3) 0.3398(2) 0.0636(11) Uani 1 1 d . . . H1A H 0.5305 0.8952 0.3005 0.076 Uiso 1 1 calc R . . C2 C 0.5545(2) 0.8236(3) 0.4178(3) 0.0818(14) Uani 1 1 d . . . H2A H 0.6038 0.8404 0.4434 0.098 Uiso 1 1 calc R . . C3 C 0.5111(3) 0.7751(4) 0.4564(2) 0.0922(15) Uani 1 1 d . . . H3A H 0.5242 0.7531 0.5131 0.111 Uiso 1 1 calc R . . C4 C 0.4457(2) 0.7782(4) 0.3998(3) 0.0912(12) Uani 1 1 d . . . H4A H 0.4040 0.7544 0.4094 0.109 Uiso 1 1 calc R . . C5 C 0.4473(2) 0.8245(3) 0.3291(3) 0.0816(15) Uani 1 1 d . . . H5A H 0.4073 0.8404 0.2806 0.098 Uiso 1 1 calc R . . C6 C 0.29182(15) 0.4617(3) 0.2197(2) 0.0640(11) Uani 1 1 d . . . H6A H 0.2878 0.4603 0.1637 0.077 Uiso 1 1 calc R . . C7 C 0.30328(16) 0.5693(4) 0.2669(3) 0.0703(11) Uani 1 1 d . . . H7A H 0.3093 0.6577 0.2510 0.084 Uiso 1 1 calc R . . C8 C 0.30162(15) 0.5299(4) 0.3425(3) 0.0781(12) Uani 1 1 d . . . H8A H 0.3037 0.5872 0.3868 0.094 Uiso 1 1 calc R . . C9 C 0.28703(15) 0.3941(4) 0.3376(2) 0.0717(11) Uani 1 1 d . . . H9A H 0.2768 0.3431 0.3779 0.086 Uiso 1 1 calc R . . C10 C 0.28186(15) 0.3518(4) 0.2644(3) 0.0682(12) Uani 1 1 d . . . H10A H 0.2676 0.2651 0.2429 0.082 Uiso 1 1 calc R . . C11 C 0.57180(14) 0.5265(3) 0.42591(17) 0.0469(8) Uani 1 1 d . . . C12 C 0.44431(16) 0.4455(3) 0.44497(19) 0.0537(8) Uani 1 1 d . . . C13 C 0.40980(13) 0.2387(3) 0.36532(17) 0.0428(8) Uani 1 1 d . . . C14 C 0.53324(14) 0.7135(3) 0.17900(16) 0.0418(7) Uani 1 1 d . . . C15 C 0.58954(17) 0.7519(3) 0.1633(2) 0.0616(10) Uani 1 1 d . . . H15A H 0.6317 0.7134 0.1906 0.074 Uiso 1 1 calc R . . C16 C 0.5850(2) 0.8467(4) 0.1079(2) 0.0789(12) Uani 1 1 d . . . H16A H 0.6239 0.8725 0.0982 0.095 Uiso 1 1 calc R . . C17 C 0.5230(2) 0.9026(4) 0.0671(2) 0.0777(13) Uani 1 1 d . . . H17A H 0.5198 0.9663 0.0294 0.093 Uiso 1 1 calc R . . C18 C 0.4653(2) 0.8657(3) 0.0812(2) 0.0706(13) Uani 1 1 d . . . H18A H 0.4233 0.9037 0.0529 0.085 Uiso 1 1 calc R . . C19 C 0.47011(16) 0.7714(3) 0.13796(18) 0.0517(9) Uani 1 1 d . . . H19A H 0.4315 0.7470 0.1485 0.062 Uiso 1 1 calc R . . C20 C 0.62298(12) 0.5190(3) 0.26909(17) 0.0412(7) Uani 1 1 d . . . C21 C 0.63736(15) 0.4433(3) 0.2144(2) 0.0671(10) Uani 1 1 d . . . H21A H 0.6014 0.4149 0.1695 0.080 Uiso 1 1 calc R . . C22 C 0.70317(16) 0.4080(4) 0.2238(3) 0.0898(13) Uani 1 1 d . . . H22A H 0.7123 0.3564 0.1864 0.108 Uiso 1 1 calc R . . C23 C 0.75682(16) 0.4537(4) 0.2933(3) 0.0846(14) Uani 1 1 d . . . H23A H 0.8018 0.4299 0.3021 0.102 Uiso 1 1 calc R . . C24 C 0.74393(15) 0.5295(4) 0.3457(2) 0.0709(12) Uani 1 1 d . . . H24A H 0.7801 0.5601 0.3897 0.085 Uiso 1 1 calc R . . C25 C 0.67686(14) 0.5639(3) 0.3357(2) 0.0510(9) Uani 1 1 d . . . H25A H 0.6682 0.6162 0.3730 0.061 Uiso 1 1 calc R . . C26 C 0.47666(12) 0.4658(3) 0.18690(15) 0.0365(7) Uani 1 1 d . . . H26A H 0.4975 0.4255 0.1525 0.044 Uiso 1 1 calc R . . H26B H 0.4361 0.5115 0.1529 0.044 Uiso 1 1 calc R . . C27 C 0.52530(12) 0.2350(3) 0.28106(17) 0.0391(7) Uani 1 1 d . . . C28 C 0.55025(15) 0.1691(3) 0.2300(2) 0.0577(9) Uani 1 1 d . . . H28A H 0.5277 0.1738 0.1750 0.069 Uiso 1 1 calc R . . C29 C 0.61077(15) 0.0944(3) 0.2633(3) 0.0694(10) Uani 1 1 d . . . H29A H 0.6288 0.0521 0.2296 0.083 Uiso 1 1 calc R . . C30 C 0.64225(15) 0.0837(4) 0.3424(3) 0.0738(12) Uani 1 1 d . . . H30A H 0.6819 0.0342 0.3631 0.089 Uiso 1 1 calc R . . C31 C 0.61698(16) 0.1444(3) 0.3926(3) 0.0676(12) Uani 1 1 d . . . H31A H 0.6386 0.1343 0.4475 0.081 Uiso 1 1 calc R . . C32 C 0.55878(13) 0.2217(3) 0.36253(19) 0.0470(8) Uani 1 1 d . . . H32A H 0.5424 0.2647 0.3974 0.056 Uiso 1 1 calc R . . C33 C 0.38995(13) 0.2402(3) 0.16006(17) 0.0427(8) Uani 1 1 d . . . C34 C 0.35391(17) 0.2904(4) 0.0865(2) 0.0631(11) Uani 1 1 d . . . H34A H 0.3632 0.3732 0.0730 0.076 Uiso 1 1 calc R . . C35 C 0.3027(2) 0.2148(5) 0.0318(3) 0.0894(16) Uani 1 1 d . . . H35A H 0.2771 0.2491 -0.0179 0.107 Uiso 1 1 calc R . . C36 C 0.28956(18) 0.0923(4) 0.0499(2) 0.0744(13) Uani 1 1 d . . . H36A H 0.2548 0.0437 0.0136 0.089 Uiso 1 1 calc R . . C37 C 0.32822(18) 0.0425(4) 0.1222(2) 0.0748(12) Uani 1 1 d . . . H37A H 0.3210 -0.0422 0.1346 0.090 Uiso 1 1 calc R . . C38 C 0.37839(16) 0.1168(3) 0.1778(2) 0.0566(10) Uani 1 1 d . . . H38A H 0.4042 0.0819 0.2273 0.068 Uiso 1 1 calc R . . B1 B 0.75846(13) 0.1745(2) 0.04822(14) 0.095(2) Uani 1 1 d D . . F1 F 0.80822(16) 0.2165(4) 0.11668(18) 0.0797(12) Uiso 0.50 1 d PD A 1 F2 F 0.7409(2) 0.2630(3) -0.01081(19) 0.1000(16) Uiso 0.50 1 d PD A 1 F3 F 0.7811(2) 0.0650(3) 0.0229(3) 0.142(3) Uiso 0.50 1 d PD A 1 F4 F 0.70177(16) 0.1450(5) 0.0661(3) 0.153(3) Uiso 0.50 1 d PD A 1 F1' F 0.7736(5) 0.2369(11) 0.1145(7) 0.202(4) Uiso 0.50 1 d P A 2 F2' F 0.7890(4) 0.2682(8) -0.0018(5) 0.141(2) Uiso 0.50 1 d P A 2 F3' F 0.8241(4) 0.1180(9) 0.0658(6) 0.166(3) Uiso 0.50 1 d P A 2 F4' F 0.7287(4) 0.0721(8) 0.0223(5) 0.147(3) Uiso 0.50 1 d P A 2 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 0.04375(8) 0.03410(9) 0.03747(9) -0.00427(9) 0.01880(7) 0.00138(9) Mo1 0.03436(8) 0.04099(11) 0.04092(10) 0.00435(10) 0.02012(7) 0.00655(9) P1 0.0335(3) 0.0352(3) 0.0323(3) -0.0004(3) 0.0134(2) -0.0004(2) P2 0.0313(2) 0.0349(3) 0.0325(3) -0.0021(3) 0.0125(2) -0.0006(2) O1 0.0612(12) 0.0921(17) 0.0560(14) 0.0176(13) 0.0078(11) 0.0147(13) O2 0.1239(18) 0.0849(17) 0.0400(11) -0.0071(12) 0.0351(12) -0.0192(16) O3 0.0746(13) 0.0476(12) 0.0650(14) 0.0127(11) 0.0205(11) -0.0021(11) C1 0.0862(19) 0.0344(14) 0.080(2) -0.0117(14) 0.0423(17) -0.0087(14) C2 0.085(2) 0.0547(19) 0.090(3) -0.0363(19) 0.013(2) -0.0060(19) C3 0.171(4) 0.054(2) 0.0541(18) -0.0192(17) 0.044(2) 0.005(2) C4 0.140(2) 0.0448(18) 0.127(2) -0.0198(18) 0.0933(18) 0.0059(19) C5 0.082(2) 0.0399(17) 0.119(3) -0.003(2) 0.032(2) 0.0195(16) C6 0.0421(13) 0.0673(19) 0.080(2) 0.0210(18) 0.0192(14) 0.0184(15) C7 0.0493(14) 0.065(2) 0.102(3) 0.0199(18) 0.0338(15) 0.0257(14) C8 0.0535(14) 0.092(3) 0.101(2) -0.006(2) 0.0421(14) 0.0250(17) C9 0.0446(13) 0.087(3) 0.097(2) 0.0183(19) 0.0414(13) 0.0121(15) C10 0.0390(13) 0.074(2) 0.092(2) 0.0172(19) 0.0248(14) 0.0033(15) C11 0.0472(13) 0.0548(17) 0.0376(14) -0.0011(13) 0.0140(11) -0.0004(13) C12 0.0653(14) 0.0543(17) 0.0519(15) 0.0014(14) 0.0336(12) 0.0023(14) C13 0.0449(12) 0.0431(15) 0.0411(13) 0.0023(12) 0.0165(10) 0.0009(12) C14 0.0546(13) 0.0358(13) 0.0356(12) -0.0018(11) 0.0170(10) -0.0042(12) C15 0.0653(16) 0.0631(19) 0.0589(18) 0.0065(15) 0.0255(13) -0.0169(15) C16 0.097(2) 0.078(2) 0.073(2) 0.0170(18) 0.0445(17) -0.0157(19) C17 0.121(3) 0.058(2) 0.0504(19) 0.0119(16) 0.0270(19) -0.020(2) C18 0.100(3) 0.052(2) 0.051(2) 0.0112(16) 0.0165(19) 0.0134(19) C19 0.0668(16) 0.0461(16) 0.0445(15) 0.0018(13) 0.0230(12) 0.0027(14) C20 0.0400(10) 0.0392(14) 0.0511(14) 0.0059(12) 0.0245(9) 0.0029(11) C21 0.0514(14) 0.067(2) 0.091(2) -0.0340(17) 0.0357(14) -0.0058(15) C22 0.0632(14) 0.085(3) 0.147(3) -0.028(2) 0.0691(15) 0.0025(17) C23 0.0454(14) 0.080(3) 0.138(3) 0.014(2) 0.0445(17) 0.0173(16) C24 0.0373(14) 0.088(2) 0.083(2) 0.016(2) 0.0163(15) 0.0035(17) C25 0.0431(13) 0.0586(18) 0.0535(16) 0.0086(14) 0.0201(11) -0.0007(13) C26 0.0350(11) 0.0440(14) 0.0286(12) -0.0030(11) 0.0092(9) -0.0052(11) C27 0.0331(10) 0.0345(13) 0.0525(14) 0.0010(11) 0.0187(9) 0.0000(10) C28 0.0568(14) 0.0584(19) 0.0685(18) -0.0077(15) 0.0352(12) 0.0050(14) C29 0.0582(13) 0.0554(19) 0.116(2) -0.0076(17) 0.0565(13) 0.0089(14) C30 0.0430(14) 0.065(2) 0.120(3) 0.009(2) 0.0378(16) 0.0158(15) C31 0.0403(15) 0.066(2) 0.086(3) 0.0187(19) 0.0108(16) 0.0087(15) C32 0.0346(11) 0.0431(15) 0.0632(17) -0.0016(13) 0.0175(11) 0.0028(11) C33 0.0374(11) 0.0470(15) 0.0427(14) -0.0091(12) 0.0132(10) -0.0040(11) C34 0.0512(16) 0.074(2) 0.0506(18) 0.0011(18) 0.0018(14) -0.0138(17) C35 0.077(2) 0.101(3) 0.062(2) -0.004(2) -0.008(2) -0.021(2) C36 0.0597(18) 0.090(3) 0.064(2) -0.025(2) 0.0113(17) -0.0269(18) C37 0.0775(19) 0.0617(19) 0.092(2) -0.0297(18) 0.0388(17) -0.0278(17) C38 0.0553(15) 0.0535(17) 0.0580(18) -0.0094(15) 0.0170(14) -0.0166(14) B1 0.141(5) 0.061(3) 0.052(3) 0.004(2) -0.003(3) 0.007(3) _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 C11 1.880(3) . ? Ru1 C2 2.191(4) . ? Ru1 C3 2.213(4) . ? Ru1 C1 2.214(3) . ? Ru1 C5 2.222(4) . ? Ru1 C4 2.222(4) . ? Ru1 P1 2.3053(8) . ? Ru1 H1M 1.872(6) . ? Mo1 C13 1.953(3) . ? Mo1 C12 1.982(3) . ? Mo1 C9 2.267(3) . ? Mo1 C10 2.282(3) . ? Mo1 C8 2.301(4) . ? Mo1 C6 2.347(3) . ? Mo1 C7 2.380(3) . ? Mo1 P2 2.4703(8) . ? Mo1 H1M 1.740(6) . ? P1 C20 1.830(3) . ? P1 C26 1.834(3) . ? P1 C14 1.840(3) . ? P2 C27 1.823(3) . ? P2 C33 1.838(3) . ? P2 C26 1.841(3) . ? O1 C11 1.127(4) . ? O2 C12 1.150(4) . ? O3 C13 1.155(4) . ? C1 C5 1.385(6) . ? C1 C2 1.383(5) . ? C1 H1A 0.9800 . ? C2 C3 1.420(7) . ? C2 H2A 0.9800 . ? C3 C4 1.379(6) . ? C3 H3A 0.9800 . ? C4 C5 1.368(7) . ? C4 H4A 0.9800 . ? C5 H5A 0.9800 . ? C6 C7 1.367(5) . ? C6 C10 1.450(5) . ? C6 H6A 0.9800 . ? C7 C8 1.430(6) . ? C7 H7A 0.9800 . ? C8 C9 1.435(6) . ? C8 H8A 0.9800 . ? C9 C10 1.352(6) . ? C9 H9A 0.9800 . ? C10 H10A 0.9800 . ? C14 C15 1.366(5) . ? C14 C19 1.394(4) . ? C15 C16 1.376(5) . ? C15 H15A 0.9300 . ? C16 C17 1.367(6) . ? C16 H16A 0.9300 . ? C17 C18 1.373(6) . ? C17 H17A 0.9300 . ? C18 C19 1.388(5) . ? C18 H18A 0.9300 . ? C19 H19A 0.9300 . ? C20 C21 1.373(5) . ? C20 C25 1.393(4) . ? C21 C22 1.375(5) . ? C21 H21A 0.9300 . ? C22 C23 1.424(6) . ? C22 H22A 0.9300 . ? C23 C24 1.326(6) . ? C23 H23A 0.9300 . ? C24 C25 1.395(5) . ? C24 H24A 0.9300 . ? C25 H25A 0.9300 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C32 1.382(4) . ? C27 C28 1.387(5) . ? C28 C29 1.418(4) . ? C28 H28A 0.9300 . ? C29 C30 1.336(6) . ? C29 H29A 0.9300 . ? C30 C31 1.354(6) . ? C30 H30A 0.9300 . ? C31 C32 1.393(4) . ? C31 H31A 0.9300 . ? C32 H32A 0.9300 . ? C33 C34 1.364(4) . ? C33 C38 1.359(5) . ? C34 C35 1.401(5) . ? C34 H34A 0.9300 . ? C35 C36 1.362(6) . ? C35 H35A 0.9300 . ? C36 C37 1.359(5) . ? C36 H36A 0.9300 . ? C37 C38 1.390(5) . ? C37 H37A 0.9300 . ? C38 H38A 0.9300 . ? B1 F2 1.348(3) . ? B1 F1 1.363(3) . ? B1 F3 1.368(4) . ? B1 F4 1.371(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 Ru1 C2 98.58(14) . . ? C11 Ru1 C3 94.16(14) . . ? C2 Ru1 C3 37.62(19) . . ? C11 Ru1 C1 131.67(13) . . ? C2 Ru1 C1 36.61(14) . . ? C3 Ru1 C1 61.84(15) . . ? C11 Ru1 C5 155.01(16) . . ? C2 Ru1 C5 60.78(15) . . ? C3 Ru1 C5 60.97(17) . . ? C1 Ru1 C5 36.38(15) . . ? C11 Ru1 C4 123.45(15) . . ? C2 Ru1 C4 60.76(17) . . ? C3 Ru1 C4 36.24(16) . . ? C1 Ru1 C4 60.42(16) . . ? C5 Ru1 C4 35.86(18) . . ? C11 Ru1 P1 91.87(10) . . ? C2 Ru1 P1 115.75(14) . . ? C3 Ru1 P1 153.33(14) . . ? C1 Ru1 P1 95.21(11) . . ? C5 Ru1 P1 109.36(14) . . ? C4 Ru1 P1 144.56(11) . . ? C11 Ru1 H1M 100.1 . . ? C2 Ru1 H1M 158.4 . . ? C3 Ru1 H1M 129.7 . . ? C1 Ru1 H1M 127.8 . . ? C5 Ru1 H1M 98.3 . . ? C4 Ru1 H1M 99.6 . . ? P1 Ru1 H1M 74.3 . . ? C13 Mo1 C12 80.03(12) . . ? C13 Mo1 C9 87.10(14) . . ? C12 Mo1 C9 97.51(15) . . ? C13 Mo1 C10 85.42(12) . . ? C12 Mo1 C10 130.76(15) . . ? C9 Mo1 C10 34.59(15) . . ? C13 Mo1 C8 120.72(15) . . ? C12 Mo1 C8 89.15(14) . . ? C9 Mo1 C8 36.60(15) . . ? C10 Mo1 C8 59.17(14) . . ? C13 Mo1 C6 117.71(11) . . ? C12 Mo1 C6 146.98(14) . . ? C9 Mo1 C6 58.80(14) . . ? C10 Mo1 C6 36.48(13) . . ? C8 Mo1 C6 57.98(14) . . ? C13 Mo1 C7 143.47(12) . . ? C12 Mo1 C7 116.16(14) . . ? C9 Mo1 C7 59.52(14) . . ? C10 Mo1 C7 58.89(13) . . ? C8 Mo1 C7 35.53(15) . . ? C6 Mo1 C7 33.61(13) . . ? C13 Mo1 P2 79.32(10) . . ? C12 Mo1 P2 120.71(10) . . ? C9 Mo1 P2 135.80(11) . . ? C10 Mo1 P2 101.97(11) . . ? C8 Mo1 P2 147.85(11) . . ? C6 Mo1 P2 91.04(10) . . ? C7 Mo1 P2 113.28(11) . . ? C13 Mo1 H1M 131.9 . . ? C12 Mo1 H1M 94.3 . . ? C9 Mo1 H1M 140.8 . . ? C10 Mo1 H1M 128.7 . . ? C8 Mo1 H1M 106.8 . . ? C6 Mo1 H1M 92.6 . . ? C7 Mo1 H1M 81.7 . . ? P2 Mo1 H1M 62.7 . . ? C20 P1 C26 106.18(12) . . ? C20 P1 C14 100.78(13) . . ? C26 P1 C14 101.67(12) . . ? C20 P1 Ru1 118.90(10) . . ? C26 P1 Ru1 111.78(10) . . ? C14 P1 Ru1 115.58(10) . . ? C27 P2 C33 103.75(12) . . ? C27 P2 C26 104.19(13) . . ? C33 P2 C26 103.43(13) . . ? C27 P2 Mo1 119.63(10) . . ? C33 P2 Mo1 109.87(10) . . ? C26 P2 Mo1 114.31(9) . . ? C5 C1 C2 107.5(4) . . ? C5 C1 Ru1 72.1(2) . . ? C2 C1 Ru1 70.8(2) . . ? C5 C1 H1A 126.2 . . ? C2 C1 H1A 126.2 . . ? Ru1 C1 H1A 126.2 . . ? C1 C2 C3 108.4(4) . . ? C1 C2 Ru1 72.6(2) . . ? C3 C2 Ru1 72.0(2) . . ? C1 C2 H2A 125.7 . . ? C3 C2 H2A 125.7 . . ? Ru1 C2 H2A 125.7 . . ? C4 C3 C2 105.7(4) . . ? C4 C3 Ru1 72.2(2) . . ? C2 C3 Ru1 70.4(2) . . ? C4 C3 H3A 127.0 . . ? C2 C3 H3A 127.0 . . ? Ru1 C3 H3A 127.0 . . ? C5 C4 C3 109.9(4) . . ? C5 C4 Ru1 72.1(2) . . ? C3 C4 Ru1 71.5(3) . . ? C5 C4 H4A 125.0 . . ? C3 C4 H4A 125.0 . . ? Ru1 C4 H4A 125.0 . . ? C4 C5 C1 108.3(4) . . ? C4 C5 Ru1 72.1(2) . . ? C1 C5 Ru1 71.5(2) . . ? C4 C5 H5A 125.8 . . ? C1 C5 H5A 125.7 . . ? Ru1 C5 H5A 125.7 . . ? C7 C6 C10 108.9(4) . . ? C7 C6 Mo1 74.5(2) . . ? C10 C6 Mo1 69.30(17) . . ? C7 C6 H6A 125.5 . . ? C10 C6 H6A 125.5 . . ? Mo1 C6 H6A 125.5 . . ? C6 C7 C8 107.3(4) . . ? C6 C7 Mo1 71.88(19) . . ? C8 C7 Mo1 69.2(2) . . ? C6 C7 H7A 126.3 . . ? C8 C7 H7A 126.3 . . ? Mo1 C7 H7A 126.3 . . ? C9 C8 C7 107.4(4) . . ? C9 C8 Mo1 70.4(2) . . ? C7 C8 Mo1 75.2(2) . . ? C9 C8 H8A 126.1 . . ? C7 C8 H8A 126.1 . . ? Mo1 C8 H8A 126.1 . . ? C10 C9 C8 108.5(4) . . ? C10 C9 Mo1 73.3(2) . . ? C8 C9 Mo1 73.0(2) . . ? C10 C9 H9A 125.5 . . ? C8 C9 H9A 125.5 . . ? Mo1 C9 H9A 125.5 . . ? C9 C10 C6 107.9(4) . . ? C9 C10 Mo1 72.11(19) . . ? C6 C10 Mo1 74.21(18) . . ? C9 C10 H10A 125.8 . . ? C6 C10 H10A 125.8 . . ? Mo1 C10 H10A 125.8 . . ? O1 C11 Ru1 172.0(3) . . ? O2 C12 Mo1 173.3(3) . . ? O3 C13 Mo1 175.0(2) . . ? C15 C14 C19 119.2(3) . . ? C15 C14 P1 122.2(2) . . ? C19 C14 P1 118.6(2) . . ? C14 C15 C16 121.2(3) . . ? C14 C15 H15A 119.4 . . ? C16 C15 H15A 119.4 . . ? C17 C16 C15 119.5(4) . . ? C17 C16 H16A 120.2 . . ? C15 C16 H16A 120.2 . . ? C16 C17 C18 120.7(4) . . ? C16 C17 H17A 119.7 . . ? C18 C17 H17A 119.6 . . ? C17 C18 C19 119.7(3) . . ? C17 C18 H18A 120.1 . . ? C19 C18 H18A 120.1 . . ? C18 C19 C14 119.6(3) . . ? C18 C19 H19A 120.2 . . ? C14 C19 H19A 120.2 . . ? C21 C20 C25 119.1(3) . . ? C21 C20 P1 122.3(2) . . ? C25 C20 P1 117.9(2) . . ? C20 C21 C22 122.2(3) . . ? C20 C21 H21A 118.9 . . ? C22 C21 H21A 118.9 . . ? C21 C22 C23 117.2(4) . . ? C21 C22 H22A 121.4 . . ? C23 C22 H22A 121.4 . . ? C24 C23 C22 121.4(3) . . ? C24 C23 H23A 119.3 . . ? C22 C23 H23A 119.3 . . ? C23 C24 C25 120.9(3) . . ? C23 C24 H24A 119.6 . . ? C25 C24 H24A 119.6 . . ? C20 C25 C24 119.3(3) . . ? C20 C25 H25A 120.3 . . ? C24 C25 H25A 120.3 . . ? P1 C26 P2 115.07(14) . . ? P1 C26 H26A 108.5 . . ? P2 C26 H26A 108.5 . . ? P1 C26 H26B 108.5 . . ? P2 C26 H26B 108.5 . . ? H26A C26 H26B 107.5 . . ? C32 C27 C28 118.9(3) . . ? C32 C27 P2 120.9(2) . . ? C28 C27 P2 120.2(2) . . ? C27 C28 C29 118.8(3) . . ? C27 C28 H28A 120.6 . . ? C29 C28 H28A 120.6 . . ? C30 C29 C28 121.0(4) . . ? C30 C29 H29A 119.5 . . ? C28 C29 H29A 119.5 . . ? C29 C30 C31 120.6(3) . . ? C29 C30 H30A 119.7 . . ? C31 C30 H30A 119.7 . . ? C30 C31 C32 120.3(4) . . ? C30 C31 H31A 119.8 . . ? C32 C31 H31A 119.8 . . ? C27 C32 C31 120.4(3) . . ? C27 C32 H32A 119.8 . . ? C31 C32 H32A 119.8 . . ? C34 C33 C38 120.1(3) . . ? C34 C33 P2 122.3(2) . . ? C38 C33 P2 117.5(2) . . ? C33 C34 C35 118.8(4) . . ? C33 C34 H34A 120.6 . . ? C35 C34 H34A 120.6 . . ? C36 C35 C34 121.4(4) . . ? C36 C35 H35A 119.3 . . ? C34 C35 H35A 119.3 . . ? C37 C36 C35 118.7(3) . . ? C37 C36 H36A 120.6 . . ? C35 C36 H36A 120.6 . . ? C36 C37 C38 120.6(4) . . ? C36 C37 H37A 119.7 . . ? C38 C37 H37A 119.7 . . ? C33 C38 C37 120.3(3) . . ? C33 C38 H38A 119.8 . . ? C37 C38 H38A 119.9 . . ? F2 B1 F1 113.2(3) . . ? F2 B1 F3 109.3(3) . . ? F1 B1 F3 108.7(3) . . ? F2 B1 F4 108.9(3) . . ? F1 B1 F4 107.6(3) . . ? F3 B1 F4 109.0(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 Ru1 P1 C20 -26.31(14) . . . . ? C2 Ru1 P1 C20 74.15(16) . . . . ? C3 Ru1 P1 C20 76.8(3) . . . . ? C1 Ru1 P1 C20 105.83(14) . . . . ? C5 Ru1 P1 C20 140.26(15) . . . . ? C4 Ru1 P1 C20 149.2(2) . . . . ? C11 Ru1 P1 C26 97.98(13) . . . . ? C2 Ru1 P1 C26 -161.56(15) . . . . ? C3 Ru1 P1 C26 -158.9(3) . . . . ? C1 Ru1 P1 C26 -129.88(13) . . . . ? C5 Ru1 P1 C26 -95.45(14) . . . . ? C4 Ru1 P1 C26 -86.5(2) . . . . ? C11 Ru1 P1 C14 -146.38(13) . . . . ? C2 Ru1 P1 C14 -45.92(15) . . . . ? C3 Ru1 P1 C14 -43.3(3) . . . . ? C1 Ru1 P1 C14 -14.24(13) . . . . ? C5 Ru1 P1 C14 20.19(14) . . . . ? C4 Ru1 P1 C14 29.2(2) . . . . ? C13 Mo1 P2 C27 -42.67(12) . . . . ? C12 Mo1 P2 C27 28.85(15) . . . . ? C9 Mo1 P2 C27 -117.13(18) . . . . ? C10 Mo1 P2 C27 -125.60(14) . . . . ? C8 Mo1 P2 C27 -175.3(2) . . . . ? C6 Mo1 P2 C27 -160.70(13) . . . . ? C7 Mo1 P2 C27 173.33(13) . . . . ? C13 Mo1 P2 C33 77.09(12) . . . . ? C12 Mo1 P2 C33 148.60(15) . . . . ? C9 Mo1 P2 C33 2.63(18) . . . . ? C10 Mo1 P2 C33 -5.84(14) . . . . ? C8 Mo1 P2 C33 -55.5(2) . . . . ? C6 Mo1 P2 C33 -40.94(13) . . . . ? C7 Mo1 P2 C33 -66.91(14) . . . . ? C13 Mo1 P2 C26 -167.17(11) . . . . ? C12 Mo1 P2 C26 -95.65(14) . . . . ? C9 Mo1 P2 C26 118.37(17) . . . . ? C10 Mo1 P2 C26 109.90(13) . . . . ? C8 Mo1 P2 C26 60.2(2) . . . . ? C6 Mo1 P2 C26 74.80(12) . . . . ? C7 Mo1 P2 C26 48.83(12) . . . . ? C11 Ru1 C1 C5 -146.9(3) . . . . ? C2 Ru1 C1 C5 -116.6(4) . . . . ? C3 Ru1 C1 C5 -78.4(3) . . . . ? C4 Ru1 C1 C5 -36.8(3) . . . . ? P1 Ru1 C1 C5 115.9(3) . . . . ? C11 Ru1 C1 C2 -30.3(4) . . . . ? C3 Ru1 C1 C2 38.2(3) . . . . ? C5 Ru1 C1 C2 116.6(4) . . . . ? C4 Ru1 C1 C2 79.8(3) . . . . ? P1 Ru1 C1 C2 -127.5(3) . . . . ? C5 C1 C2 C3 -0.3(4) . . . . ? Ru1 C1 C2 C3 -63.5(3) . . . . ? C5 C1 C2 Ru1 63.2(2) . . . . ? C11 Ru1 C2 C1 157.6(3) . . . . ? C3 Ru1 C2 C1 -116.8(4) . . . . ? C5 Ru1 C2 C1 -37.4(3) . . . . ? C4 Ru1 C2 C1 -78.8(3) . . . . ? P1 Ru1 C2 C1 61.3(3) . . . . ? C11 Ru1 C2 C3 -85.7(3) . . . . ? C1 Ru1 C2 C3 116.8(4) . . . . ? C5 Ru1 C2 C3 79.3(3) . . . . ? C4 Ru1 C2 C3 38.0(2) . . . . ? P1 Ru1 C2 C3 178.1(2) . . . . ? C1 C2 C3 C4 -0.1(4) . . . . ? Ru1 C2 C3 C4 -64.1(3) . . . . ? C1 C2 C3 Ru1 63.9(3) . . . . ? C11 Ru1 C3 C4 -146.7(3) . . . . ? C2 Ru1 C3 C4 114.6(4) . . . . ? C1 Ru1 C3 C4 77.5(3) . . . . ? C5 Ru1 C3 C4 35.8(3) . . . . ? P1 Ru1 C3 C4 110.8(3) . . . . ? C11 Ru1 C3 C2 98.7(2) . . . . ? C1 Ru1 C3 C2 -37.2(2) . . . . ? C5 Ru1 C3 C2 -78.8(3) . . . . ? C4 Ru1 C3 C2 -114.6(4) . . . . ? P1 Ru1 C3 C2 -3.9(4) . . . . ? C2 C3 C4 C5 0.6(5) . . . . ? Ru1 C3 C4 C5 -62.2(3) . . . . ? C2 C3 C4 Ru1 62.8(3) . . . . ? C11 Ru1 C4 C5 160.1(2) . . . . ? C2 Ru1 C4 C5 79.6(3) . . . . ? C3 Ru1 C4 C5 119.1(4) . . . . ? C1 Ru1 C4 C5 37.3(2) . . . . ? P1 Ru1 C4 C5 -14.5(3) . . . . ? C11 Ru1 C4 C3 41.0(3) . . . . ? C2 Ru1 C4 C3 -39.5(3) . . . . ? C1 Ru1 C4 C3 -81.7(3) . . . . ? C5 Ru1 C4 C3 -119.1(4) . . . . ? P1 Ru1 C4 C3 -133.6(2) . . . . ? C3 C4 C5 C1 -0.8(4) . . . . ? Ru1 C4 C5 C1 -62.7(3) . . . . ? C3 C4 C5 Ru1 61.9(3) . . . . ? C2 C1 C5 C4 0.7(4) . . . . ? Ru1 C1 C5 C4 63.0(3) . . . . ? C2 C1 C5 Ru1 -62.3(2) . . . . ? C11 Ru1 C5 C4 -42.2(5) . . . . ? C2 Ru1 C5 C4 -79.5(3) . . . . ? C3 Ru1 C5 C4 -36.2(3) . . . . ? C1 Ru1 C5 C4 -117.2(4) . . . . ? P1 Ru1 C5 C4 171.1(2) . . . . ? C11 Ru1 C5 C1 75.0(5) . . . . ? C2 Ru1 C5 C1 37.7(3) . . . . ? C3 Ru1 C5 C1 81.0(3) . . . . ? C4 Ru1 C5 C1 117.2(4) . . . . ? P1 Ru1 C5 C1 -71.7(3) . . . . ? C13 Mo1 C6 C7 148.1(2) . . . . ? C12 Mo1 C6 C7 31.4(4) . . . . ? C9 Mo1 C6 C7 80.8(3) . . . . ? C10 Mo1 C6 C7 117.7(4) . . . . ? C8 Mo1 C6 C7 37.5(3) . . . . ? P2 Mo1 C6 C7 -133.4(2) . . . . ? C13 Mo1 C6 C10 30.5(3) . . . . ? C12 Mo1 C6 C10 -86.2(3) . . . . ? C9 Mo1 C6 C10 -36.9(2) . . . . ? C8 Mo1 C6 C10 -80.2(3) . . . . ? C7 Mo1 C6 C10 -117.7(4) . . . . ? P2 Mo1 C6 C10 108.9(2) . . . . ? C10 C6 C7 C8 0.6(3) . . . . ? Mo1 C6 C7 C8 -60.5(2) . . . . ? C10 C6 C7 Mo1 61.1(2) . . . . ? C13 Mo1 C7 C6 -51.7(4) . . . . ? C12 Mo1 C7 C6 -161.5(2) . . . . ? C9 Mo1 C7 C6 -78.4(3) . . . . ? C10 Mo1 C7 C6 -37.9(2) . . . . ? C8 Mo1 C7 C6 -117.3(3) . . . . ? P2 Mo1 C7 C6 52.3(3) . . . . ? C13 Mo1 C7 C8 65.6(3) . . . . ? C12 Mo1 C7 C8 -44.2(3) . . . . ? C9 Mo1 C7 C8 38.8(2) . . . . ? C10 Mo1 C7 C8 79.3(3) . . . . ? C6 Mo1 C7 C8 117.3(3) . . . . ? P2 Mo1 C7 C8 169.6(2) . . . . ? C6 C7 C8 C9 -1.3(3) . . . . ? Mo1 C7 C8 C9 -63.5(2) . . . . ? C6 C7 C8 Mo1 62.2(2) . . . . ? C13 Mo1 C8 C9 -26.0(3) . . . . ? C12 Mo1 C8 C9 -103.8(2) . . . . ? C10 Mo1 C8 C9 36.5(2) . . . . ? C6 Mo1 C8 C9 79.5(2) . . . . ? C7 Mo1 C8 C9 114.9(3) . . . . ? P2 Mo1 C8 C9 96.7(3) . . . . ? C13 Mo1 C8 C7 -140.9(2) . . . . ? C12 Mo1 C8 C7 141.2(2) . . . . ? C9 Mo1 C8 C7 -114.9(3) . . . . ? C10 Mo1 C8 C7 -78.5(2) . . . . ? C6 Mo1 C8 C7 -35.5(2) . . . . ? P2 Mo1 C8 C7 -18.2(3) . . . . ? C7 C8 C9 C10 1.5(4) . . . . ? Mo1 C8 C9 C10 -65.2(2) . . . . ? C7 C8 C9 Mo1 66.7(2) . . . . ? C13 Mo1 C9 C10 -86.1(2) . . . . ? C12 Mo1 C9 C10 -165.7(2) . . . . ? C8 Mo1 C9 C10 116.0(3) . . . . ? C6 Mo1 C9 C10 39.0(2) . . . . ? C7 Mo1 C9 C10 78.3(3) . . . . ? P2 Mo1 C9 C10 -14.7(3) . . . . ? C13 Mo1 C9 C8 157.9(2) . . . . ? C12 Mo1 C9 C8 78.3(2) . . . . ? C10 Mo1 C9 C8 -116.0(3) . . . . ? C6 Mo1 C9 C8 -77.0(2) . . . . ? C7 Mo1 C9 C8 -37.7(2) . . . . ? P2 Mo1 C9 C8 -130.7(2) . . . . ? C8 C9 C10 C6 -1.1(3) . . . . ? Mo1 C9 C10 C6 -66.1(2) . . . . ? C8 C9 C10 Mo1 65.0(2) . . . . ? C7 C6 C10 C9 0.3(4) . . . . ? Mo1 C6 C10 C9 64.8(2) . . . . ? C7 C6 C10 Mo1 -64.4(2) . . . . ? C13 Mo1 C10 C9 91.5(3) . . . . ? C12 Mo1 C10 C9 18.9(3) . . . . ? C8 Mo1 C10 C9 -38.6(3) . . . . ? C6 Mo1 C10 C9 -115.2(3) . . . . ? C7 Mo1 C10 C9 -80.3(3) . . . . ? P2 Mo1 C10 C9 169.6(2) . . . . ? C13 Mo1 C10 C6 -153.2(2) . . . . ? C12 Mo1 C10 C6 134.1(2) . . . . ? C9 Mo1 C10 C6 115.2(3) . . . . ? C8 Mo1 C10 C6 76.6(3) . . . . ? C7 Mo1 C10 C6 34.9(2) . . . . ? P2 Mo1 C10 C6 -75.2(2) . . . . ? C2 Ru1 C11 O1 22(2) . . . . ? C3 Ru1 C11 O1 -15(2) . . . . ? C1 Ru1 C11 O1 40(2) . . . . ? C5 Ru1 C11 O1 -10(2) . . . . ? C4 Ru1 C11 O1 -38(2) . . . . ? P1 Ru1 C11 O1 139(2) . . . . ? C13 Mo1 C12 O2 -78(3) . . . . ? C9 Mo1 C12 O2 8(3) . . . . ? C10 Mo1 C12 O2 -3(3) . . . . ? C8 Mo1 C12 O2 43(3) . . . . ? C6 Mo1 C12 O2 49(3) . . . . ? C7 Mo1 C12 O2 67(3) . . . . ? P2 Mo1 C12 O2 -149(3) . . . . ? C12 Mo1 C13 O3 113(3) . . . . ? C9 Mo1 C13 O3 15(3) . . . . ? C10 Mo1 C13 O3 -20(3) . . . . ? C8 Mo1 C13 O3 30(3) . . . . ? C6 Mo1 C13 O3 -38(3) . . . . ? C7 Mo1 C13 O3 -8(3) . . . . ? P2 Mo1 C13 O3 -123(3) . . . . ? C20 P1 C14 C15 -10.4(3) . . . . ? C26 P1 C14 C15 -119.6(3) . . . . ? Ru1 P1 C14 C15 119.1(3) . . . . ? C20 P1 C14 C19 167.7(2) . . . . ? C26 P1 C14 C19 58.5(3) . . . . ? Ru1 P1 C14 C19 -62.7(2) . . . . ? C19 C14 C15 C16 0.1(5) . . . . ? P1 C14 C15 C16 178.2(3) . . . . ? C14 C15 C16 C17 -0.7(6) . . . . ? C15 C16 C17 C18 0.4(6) . . . . ? C16 C17 C18 C19 0.6(6) . . . . ? C17 C18 C19 C14 -1.2(5) . . . . ? C15 C14 C19 C18 0.8(5) . . . . ? P1 C14 C19 C18 -177.4(3) . . . . ? C26 P1 C20 C21 30.9(3) . . . . ? C14 P1 C20 C21 -74.7(3) . . . . ? Ru1 P1 C20 C21 157.9(2) . . . . ? C26 P1 C20 C25 -158.5(2) . . . . ? C14 P1 C20 C25 95.8(3) . . . . ? Ru1 P1 C20 C25 -31.6(3) . . . . ? C25 C20 C21 C22 1.3(5) . . . . ? P1 C20 C21 C22 171.7(3) . . . . ? C20 C21 C22 C23 -0.2(6) . . . . ? C21 C22 C23 C24 -1.5(7) . . . . ? C22 C23 C24 C25 2.0(7) . . . . ? C21 C20 C25 C24 -0.8(5) . . . . ? P1 C20 C25 C24 -171.7(3) . . . . ? C23 C24 C25 C20 -0.8(6) . . . . ? C20 P1 C26 P2 89.21(17) . . . . ? C14 P1 C26 P2 -165.80(15) . . . . ? Ru1 P1 C26 P2 -41.93(16) . . . . ? C27 P2 C26 P1 -72.38(17) . . . . ? C33 P2 C26 P1 179.42(15) . . . . ? Mo1 P2 C26 P1 59.98(15) . . . . ? C33 P2 C27 C32 -135.8(2) . . . . ? C26 P2 C27 C32 116.2(2) . . . . ? Mo1 P2 C27 C32 -13.0(3) . . . . ? C33 P2 C27 C28 44.6(3) . . . . ? C26 P2 C27 C28 -63.4(3) . . . . ? Mo1 P2 C27 C28 167.4(2) . . . . ? C32 C27 C28 C29 -2.4(4) . . . . ? P2 C27 C28 C29 177.2(2) . . . . ? C27 C28 C29 C30 2.2(5) . . . . ? C28 C29 C30 C31 -0.1(6) . . . . ? C29 C30 C31 C32 -1.8(6) . . . . ? C28 C27 C32 C31 0.6(4) . . . . ? P2 C27 C32 C31 -179.0(2) . . . . ? C30 C31 C32 C27 1.5(5) . . . . ? C27 P2 C33 C34 -134.6(3) . . . . ? C26 P2 C33 C34 -26.0(3) . . . . ? Mo1 P2 C33 C34 96.4(3) . . . . ? C27 P2 C33 C38 50.3(3) . . . . ? C26 P2 C33 C38 158.8(3) . . . . ? Mo1 P2 C33 C38 -78.7(3) . . . . ? C38 C33 C34 C35 3.4(6) . . . . ? P2 C33 C34 C35 -171.6(3) . . . . ? C33 C34 C35 C36 -1.6(7) . . . . ? C34 C35 C36 C37 -1.3(7) . . . . ? C35 C36 C37 C38 2.5(7) . . . . ? C34 C33 C38 C37 -2.3(6) . . . . ? P2 C33 C38 C37 173.0(3) . . . . ? C36 C37 C38 C33 -0.7(6) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.778 _refine_diff_density_min -0.461 _refine_diff_density_rms 0.080 #===END data_[CpRu(CO)(dppm)(H)MO(CO)2Cp][Cl] _database_code_CSD 211631 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety [CpRu(CO)(dppm)(H)MO(CO)2Cp][Cl] _chemical_formula_sum 'C40 H37 Cl5 O3 P2 Ru W' _chemical_formula_weight 1089.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.1011(19) _cell_length_b 23.816(5) _cell_length_c 19.937(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.592(4) _cell_angle_gamma 90.00 _cell_volume 4272.8(16) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 7436 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27.5 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.694 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2136 _exptl_absorpt_coefficient_mu 3.467 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5440 _exptl_absorpt_correction_T_max 0.6425 _exptl_absorpt_process_details 'SADABS; Sheldrick 1996' _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28667 _diffrn_reflns_av_R_equivalents 0.1499 _diffrn_reflns_av_sigmaI/netI 0.3032 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 27.60 _reflns_number_total 9832 _reflns_number_gt 3216 _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^)+(0.0450P)^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 9832 _refine_ls_number_parameters 468 _refine_ls_number_restraints 84 _refine_ls_R_factor_all 0.2343 _refine_ls_R_factor_gt 0.0686 _refine_ls_wR_factor_ref 0.1681 _refine_ls_wR_factor_gt 0.1373 _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_restrained_S_all 0.984 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.002 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 W1 W 0.378034(17) 0.133928(7) 0.653984(9) 0.04434(5) Uani 1 1 d . . . H1B H 0.4850 0.1753 0.7119 0.067 Uiso 1 1 d . . . Ru1 Ru 0.44006(3) 0.217154(15) 0.784344(17) 0.04737(11) Uani 1 1 d . . . P1 P 0.59683(11) 0.18517(4) 0.62679(5) 0.0410(3) Uani 1 1 d . . . P2 P 0.68218(11) 0.23515(5) 0.76900(5) 0.0437(4) Uani 1 1 d . . . O1 O 0.2469(3) 0.17448(13) 0.51097(16) 0.0870(13) Uani 1 1 d . . . O2 O 0.0854(3) 0.19876(12) 0.66998(17) 0.0948(13) Uani 1 1 d . . . O3 O 0.2853(3) 0.30968(11) 0.69827(15) 0.0742(11) Uani 1 1 d . . . C1 C 0.5253(3) 0.05256(14) 0.67329(9) 0.0546(14) Uani 1 1 d D . . H1A H 0.6340 0.0516 0.6788 0.065 Uiso 1 1 calc R . . C2 C 0.4323(2) 0.04952(16) 0.61289(12) 0.0761(18) Uani 1 1 d D . . H2A H 0.4596 0.0415 0.5682 0.091 Uiso 1 1 calc R . . C3 C 0.2931(2) 0.0515(2) 0.62978(10) 0.0947(19) Uani 1 1 d DU . . H3A H 0.2034 0.0444 0.5971 0.114 Uiso 1 1 calc R . . C4 C 0.2947(2) 0.05022(17) 0.69826(11) 0.0963(19) Uani 1 1 d DU . . H4A H 0.2100 0.0453 0.7228 0.116 Uiso 1 1 calc R . . C5 C 0.4422(2) 0.05532(16) 0.72522(12) 0.0779(19) Uani 1 1 d D . . H5A H 0.4818 0.0569 0.7737 0.094 Uiso 1 1 calc R . . C6 C 0.3028(4) 0.15913(19) 0.5674(2) 0.0749(18) Uani 1 1 d . . . C7 C 0.1965(5) 0.17613(15) 0.6648(2) 0.0742(19) Uani 1 1 d . . . C8 C 0.4539(2) 0.16322(9) 0.87472(17) 0.0905(17) Uani 1 1 d D . . H8A H 0.5177 0.1302 0.8851 0.109 Uiso 1 1 calc R . . C9 C 0.3085(2) 0.16362(9) 0.84316(19) 0.0918(17) Uani 1 1 d D . . H9A H 0.2521 0.1304 0.8255 0.110 Uiso 1 1 calc R . . C10 C 0.2513(3) 0.21659(8) 0.84478(18) 0.0749(13) Uani 1 1 d D . . H10A H 0.1485 0.2278 0.8286 0.090 Uiso 1 1 calc R . . C11 C 0.3624(2) 0.25060(11) 0.87650(17) 0.0813(16) Uani 1 1 d D . . H11A H 0.3527 0.2903 0.8878 0.098 Uiso 1 1 calc R . . C12 C 0.4851(3) 0.21738(8) 0.89558(17) 0.0736(17) Uani 1 1 d D . . H12A H 0.5779 0.2299 0.9228 0.088 Uiso 1 1 calc R . . C13 C 0.3560(4) 0.27542(17) 0.7277(2) 0.0669(16) Uani 1 1 d . . . C14 C 0.6899(2) 0.14787(12) 0.56419(11) 0.0401(13) Uani 1 1 d D . . C15 C 0.8262(2) 0.12372(11) 0.58197(13) 0.0552(15) Uani 1 1 d D . . H15A H 0.8777 0.1263 0.6258 0.066 Uiso 1 1 calc R . . C16 C 0.8830(4) 0.09546(15) 0.53155(9) 0.104(2) Uani 1 1 d D . . H16A H 0.9749 0.0781 0.5428 0.124 Uiso 1 1 calc R . . C17 C 0.8141(2) 0.09108(16) 0.46597(12) 0.097(2) Uani 1 1 d D . . H17A H 0.8593 0.0725 0.4334 0.116 Uiso 1 1 calc R . . C18 C 0.6768(2) 0.11485(12) 0.44985(13) 0.0765(18) Uani 1 1 d D . . H18A H 0.6244 0.1121 0.4062 0.092 Uiso 1 1 calc R . . C19 C 0.6184(3) 0.14276(14) 0.49953(9) 0.0760(17) Uani 1 1 d D . . H19A H 0.5251 0.1591 0.4886 0.091 Uiso 1 1 calc R . . C20 C 0.5803(4) 0.25551(15) 0.59116(18) 0.0447(13) Uani 1 1 d . . . C21 C 0.4496(4) 0.28346(15) 0.57738(19) 0.0513(14) Uani 1 1 d . . . H21A H 0.3617 0.2648 0.5815 0.062 Uiso 1 1 calc R . . C22 C 0.4441(5) 0.33735(17) 0.5580(2) 0.0680(17) Uani 1 1 d . . . H22A H 0.3534 0.3560 0.5507 0.082 Uiso 1 1 calc R . . C23 C 0.5765(5) 0.36613(19) 0.5484(2) 0.0787(18) Uani 1 1 d . . . H23A H 0.5755 0.4039 0.5364 0.094 Uiso 1 1 calc R . . C24 C 0.7022(5) 0.33631(19) 0.5575(2) 0.0794(18) Uani 1 1 d . . . H24A H 0.7888 0.3533 0.5481 0.095 Uiso 1 1 calc R . . C25 C 0.7094(4) 0.28379(15) 0.57915(19) 0.0537(15) Uani 1 1 d . . . H25A H 0.8005 0.2654 0.5865 0.064 Uiso 1 1 calc R . . C26 C 0.7418(3) 0.19304(14) 0.70094(17) 0.0356(12) Uani 1 1 d . . . H26A H 0.7712 0.1561 0.7185 0.043 Uiso 1 1 calc R . . H26B H 0.8283 0.2106 0.6867 0.043 Uiso 1 1 calc R . . C27 C 0.7369(4) 0.30607(14) 0.75178(19) 0.0429(13) Uani 1 1 d . . . C28 C 0.6496(5) 0.35204(16) 0.7555(2) 0.0669(17) Uani 1 1 d . . . H28A H 0.5522 0.3470 0.7631 0.080 Uiso 1 1 calc R . . C29 C 0.7004(5) 0.40518(17) 0.7484(2) 0.0758(19) Uani 1 1 d . . . H29A H 0.6374 0.4351 0.7532 0.091 Uiso 1 1 calc R . . C30 C 0.8342(5) 0.41597(17) 0.7350(2) 0.0714(18) Uani 1 1 d . . . H30A H 0.8664 0.4526 0.7304 0.086 Uiso 1 1 calc R . . C31 C 0.9236(5) 0.37143(17) 0.7280(2) 0.0729(17) Uani 1 1 d . . . H31A H 1.0181 0.3779 0.7173 0.088 Uiso 1 1 calc R . . C32 C 0.8793(4) 0.31731(16) 0.7363(2) 0.0565(16) Uani 1 1 d . . . H32A H 0.9439 0.2878 0.7317 0.068 Uiso 1 1 calc R . . C33 C 0.8154(4) 0.21687(9) 0.84243(14) 0.0440(13) Uani 1 1 d D . . C34 C 0.8585(3) 0.16213(11) 0.85619(14) 0.0600(16) Uani 1 1 d D . . H34A H 0.8229 0.1337 0.8262 0.072 Uiso 1 1 calc R . . C35 C 0.9552(4) 0.14945(13) 0.91497(13) 0.0793(19) Uani 1 1 d D . . H35A H 0.9870 0.1126 0.9232 0.095 Uiso 1 1 calc R . . C36 C 1.0043(4) 0.19081(10) 0.96105(17) 0.092(2) Uani 1 1 d DU . . H36A H 1.0676 0.1818 1.0006 0.110 Uiso 1 1 calc R . . C37 C 0.9599(4) 0.24552(12) 0.94879(15) 0.0848(18) Uani 1 1 d DU . . H37A H 0.9915 0.2738 0.9798 0.102 Uiso 1 1 calc R . . C38 C 0.8673(3) 0.25726(13) 0.88937(12) 0.0571(15) Uani 1 1 d DU . . H38A H 0.8383 0.2943 0.8805 0.069 Uiso 1 1 calc R . . Cl1 Cl 0.92874(13) 0.44859(5) 0.24764(7) 0.0830(5) Uani 1 1 d . . . C39 C 0.8244(5) -0.0649(2) 0.6341(3) 0.190(3) Uani 1 1 d . . . H39A H 0.8834 -0.0375 0.6624 0.228 Uiso 1 1 calc R . . H39B H 0.8891 -0.0962 0.6277 0.228 Uiso 1 1 calc R . . Cl2 Cl 0.68170(18) -0.08971(7) 0.67881(11) 0.1531(8) Uani 1 1 d . . . Cl3 Cl 0.7697(3) -0.03643(9) 0.56065(9) 0.1846(11) Uani 1 1 d . . . C40 C 0.7590(8) -0.0302(3) 0.8648(3) 0.205(4) Uani 1 1 d . . . H40A H 0.7973 -0.0064 0.8320 0.246 Uiso 1 1 calc R . . H40B H 0.7060 -0.0612 0.8406 0.246 Uiso 1 1 calc R . . Cl4 Cl 0.6403(3) 0.00736(10) 0.90603(14) 0.2500(13) Uani 1 1 d . . . Cl5 Cl 0.9051(3) -0.05588(11) 0.92243(12) 0.2297(13) 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 W1 0.02470(7) 0.05490(9) 0.05501(9) 0.00027(12) 0.01116(7) -0.00125(10) Ru1 0.03171(16) 0.0687(2) 0.04594(19) -0.0014(2) 0.01969(14) -0.00137(18) P1 0.0244(5) 0.0589(7) 0.0414(6) 0.0029(6) 0.0104(5) 0.0033(5) P2 0.0280(5) 0.0623(7) 0.0428(6) -0.0049(6) 0.0120(5) -0.0040(5) O1 0.0397(17) 0.117(2) 0.099(3) 0.003(2) -0.0046(18) -0.0013(18) O2 0.0229(14) 0.108(2) 0.160(3) -0.048(2) 0.0333(17) 0.0076(16) O3 0.0528(17) 0.088(2) 0.084(2) -0.0102(19) 0.0198(16) 0.0220(16) C1 0.046(2) 0.051(2) 0.066(3) 0.036(2) 0.005(2) 0.019(2) C2 0.080(3) 0.062(3) 0.091(3) 0.024(3) 0.028(3) 0.026(3) C3 0.053(2) 0.156(4) 0.083(3) 0.053(3) 0.036(2) 0.051(3) C4 0.055(3) 0.067(3) 0.179(4) 0.054(3) 0.055(3) -0.015(2) C5 0.112(4) 0.057(3) 0.068(3) -0.008(3) 0.026(3) -0.006(3) C6 0.013(2) 0.112(4) 0.094(4) -0.010(3) -0.010(2) -0.001(2) C7 0.090(3) 0.023(2) 0.107(4) -0.010(3) 0.006(3) 0.000(2) C8 0.129(3) 0.080(3) 0.083(3) 0.053(3) 0.080(2) 0.055(3) C9 0.091(3) 0.113(3) 0.089(3) 0.009(3) 0.070(2) -0.055(3) C10 0.065(2) 0.073 0.105(3) 0.026(3) 0.072(2) 0.011(2) C11 0.119(3) 0.066(3) 0.081(3) -0.020(3) 0.090(2) 0.001(3) C12 0.062(3) 0.128(4) 0.037(2) 0.036(3) 0.025(2) 0.002(3) C13 0.036(2) 0.073(3) 0.100(3) -0.027(3) 0.036(2) -0.012(2) C14 0.043(2) 0.041(2) 0.040(2) -0.001(2) 0.0190(18) 0.0047(19) C15 0.051(2) 0.065(3) 0.049(2) -0.021(2) 0.007(2) 0.002(2) C16 0.039(3) 0.158(4) 0.113(4) -0.028(4) 0.008(3) 0.035(3) C17 0.082(3) 0.135(4) 0.083(3) -0.025(4) 0.045(3) -0.004(3) C18 0.069(3) 0.117(4) 0.045(3) -0.016(3) 0.016(2) -0.012(3) C19 0.055(3) 0.111(4) 0.064(3) -0.018(3) 0.015(2) 0.036(3) C20 0.043(2) 0.059(2) 0.033(2) -0.001(2) 0.007(2) 0.007(2) C21 0.058(3) 0.049(2) 0.047(3) -0.001(2) 0.009(2) -0.002(2) C22 0.078(3) 0.076(3) 0.054(3) -0.006(3) 0.024(2) 0.015(3) C23 0.100(3) 0.068(3) 0.071(3) -0.013(3) 0.023(3) -0.021(3) C24 0.070(3) 0.115(4) 0.063(3) 0.011(3) 0.042(2) 0.002(3) C25 0.057(3) 0.053(2) 0.050(3) 0.006(2) 0.005(2) 0.008(2) C26 0.0161(17) 0.046(2) 0.045(2) -0.004(2) 0.0059(17) -0.0098(17) C27 0.043(2) 0.043(2) 0.042(2) -0.002(2) 0.003(2) -0.004(2) C28 0.044(2) 0.067(3) 0.090(3) 0.007(3) 0.012(2) -0.004(2) C29 0.060(3) 0.053(3) 0.109(4) -0.020(3) -0.004(3) 0.006(2) C30 0.074(3) 0.055(3) 0.085(3) 0.012(3) 0.012(3) -0.023(2) C31 0.055(2) 0.088(3) 0.082(3) -0.011(3) 0.030(2) -0.030(3) C32 0.052(3) 0.052(3) 0.067(3) 0.001(3) 0.013(2) -0.005(2) C33 0.037(2) 0.064(3) 0.034(2) -0.014(2) 0.0159(17) -0.011(2) C34 0.042(2) 0.100(3) 0.037(2) -0.002(3) 0.004(2) -0.006(2) C35 0.062(3) 0.120(4) 0.059(3) 0.019(3) 0.015(2) 0.010(3) C36 0.033(2) 0.190(5) 0.053(3) 0.032(3) 0.008(2) 0.004(3) C37 0.043(3) 0.160(4) 0.048(3) 0.017(3) -0.004(2) 0.003(3) C38 0.035(2) 0.100(3) 0.041(2) 0.005(3) 0.0228(18) 0.002(2) Cl1 0.0664(8) 0.0923(9) 0.0931(9) -0.0058(8) 0.0207(7) -0.0170(7) C39 0.049(3) 0.243(5) 0.263(6) 0.198(4) -0.022(4) -0.047(4) Cl2 0.1040(12) 0.1519(14) 0.2103(18) 0.0522(14) 0.0461(12) -0.0215(11) Cl3 0.237(2) 0.221(2) 0.1049(13) 0.0033(15) 0.0546(14) 0.0126(19) C40 0.182(7) 0.301(9) 0.146(6) 0.088(6) 0.072(5) 0.045(7) Cl4 0.286(3) 0.241(2) 0.252(2) 0.093(2) 0.1350(19) 0.094(2) Cl5 0.206(2) 0.291(2) 0.200(2) 0.074(2) 0.0542(18) 0.070(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 W1 C6 1.859(5) . ? W1 C7 1.973(5) . ? W1 C3 2.139(5) . ? W1 C2 2.253(4) . ? W1 C4 2.351(4) . ? W1 C1 2.355(3) . ? W1 C5 2.369(3) . ? W1 P1 2.4639(11) . ? W1 H1B 1.708(6) . ? Ru1 C13 1.879(4) . ? Ru1 C12 2.194(3) . ? Ru1 C8 2.201(3) . ? Ru1 C9 2.203(3) . ? Ru1 C11 2.213(3) . ? Ru1 C10 2.241(3) . ? Ru1 P2 2.3097(12) . ? Ru1 H1B 1.850(7) . ? P1 C20 1.817(4) . ? P1 C14 1.839(3) . ? P1 C26 1.838(3) . ? P2 C33 1.809(3) . ? P2 C27 1.808(4) . ? P2 C26 1.833(4) . ? O1 C6 1.219(5) . ? O2 C7 1.164(5) . ? O3 C13 1.145(5) . ? C1 C2 1.366(3) . ? C1 C5 1.372(3) . ? C1 H1A 0.9800 . ? C2 C3 1.359(3) . ? C2 H2A 0.9800 . ? C3 C4 1.363(3) . ? C3 H3A 0.9800 . ? C4 C5 1.374(3) . ? C4 H4A 0.9800 . ? C5 H5A 0.9800 . ? C8 C12 1.372(3) . ? C8 C9 1.378(3) . ? C8 H8A 0.9800 . ? C9 C10 1.367(3) . ? C9 H9A 0.9800 . ? C10 C11 1.374(3) . ? C10 H10A 0.9800 . ? C11 C12 1.374(3) . ? C11 H11A 0.9800 . ? C12 H12A 0.9800 . ? C14 C19 1.360(3) . ? C14 C15 1.365(3) . ? C15 C16 1.373(3) . ? C15 H15A 0.9300 . ? C16 C17 1.367(3) . ? C16 H16A 0.9300 . ? C17 C18 1.366(3) . ? C17 H17A 0.9300 . ? C18 C19 1.365(3) . ? C18 H18A 0.9300 . ? C19 H19A 0.9300 . ? C20 C21 1.355(5) . ? C20 C25 1.405(5) . ? C21 C22 1.339(5) . ? C21 H21A 0.9300 . ? C22 C23 1.424(6) . ? C22 H22A 0.9300 . ? C23 C24 1.336(6) . ? C23 H23A 0.9300 . ? C24 C25 1.322(6) . ? C24 H24A 0.9300 . ? C25 H25A 0.9300 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.361(5) . ? C27 C32 1.401(6) . ? C28 C29 1.362(6) . ? C28 H28A 0.9300 . ? C29 C30 1.310(6) . ? C29 H29A 0.9300 . ? C30 C31 1.357(6) . ? C30 H30A 0.9300 . ? C31 C32 1.368(6) . ? C31 H31A 0.9300 . ? C32 H32A 0.9300 . ? C33 C34 1.377(3) . ? C33 C38 1.375(4) . ? C34 C35 1.390(4) . ? C34 H34A 0.9300 . ? C35 C36 1.375(4) . ? C35 H35A 0.9300 . ? C36 C37 1.375(4) . ? C36 H36A 0.9300 . ? C37 C38 1.376(4) . ? C37 H37A 0.9300 . ? C38 H38A 0.9300 . ? C39 Cl3 1.622(6) . ? C39 Cl2 1.783(6) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 Cl4 1.704(8) . ? C40 Cl5 1.734(7) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? 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 C6 W1 C7 74.85(19) . . ? C6 W1 C3 90.94(15) . . ? C7 W1 C3 102.24(13) . . ? C6 W1 C2 91.18(16) . . ? C7 W1 C2 136.61(13) . . ? C3 W1 C2 35.94(8) . . ? C6 W1 C4 121.85(14) . . ? C7 W1 C4 93.94(14) . . ? C3 W1 C4 34.95(8) . . ? C2 W1 C4 58.71(10) . . ? C6 W1 C1 122.62(15) . . ? C7 W1 C1 150.09(14) . . ? C3 W1 C1 57.24(10) . . ? C2 W1 C1 34.41(7) . . ? C4 W1 C1 56.53(9) . . ? C6 W1 C5 146.64(16) . . ? C7 W1 C5 118.20(15) . . ? C3 W1 C5 57.19(9) . . ? C2 W1 C5 57.68(10) . . ? C4 W1 C5 33.85(7) . . ? C1 W1 C5 33.76(8) . . ? C6 W1 P1 80.41(13) . . ? C7 W1 P1 119.29(12) . . ? C3 W1 P1 132.98(7) . . ? C2 W1 P1 97.68(7) . . ? C4 W1 P1 145.00(7) . . ? C1 W1 P1 89.12(7) . . ? C5 W1 P1 112.85(6) . . ? C6 W1 H1B 122.3 . . ? C7 W1 H1B 92.0 . . ? C3 W1 H1B 146.4 . . ? C2 W1 H1B 128.8 . . ? C4 W1 H1B 114.8 . . ? C1 W1 H1B 96.4 . . ? C5 W1 H1B 89.2 . . ? P1 W1 H1B 57.7 . . ? C13 Ru1 C12 127.15(15) . . ? C13 Ru1 C8 153.10(15) . . ? C12 Ru1 C8 36.38(8) . . ? C13 Ru1 C9 122.87(14) . . ? C12 Ru1 C9 59.85(10) . . ? C8 Ru1 C9 36.46(8) . . ? C13 Ru1 C11 94.69(16) . . ? C12 Ru1 C11 36.34(8) . . ? C8 Ru1 C11 61.10(10) . . ? C9 Ru1 C11 60.00(10) . . ? C13 Ru1 C10 92.97(15) . . ? C12 Ru1 C10 59.92(10) . . ? C8 Ru1 C10 60.72(9) . . ? C9 Ru1 C10 35.82(8) . . ? C11 Ru1 C10 35.93(8) . . ? C13 Ru1 P2 95.41(13) . . ? C12 Ru1 P2 95.49(7) . . ? C8 Ru1 P2 106.12(7) . . ? C9 Ru1 P2 141.54(7) . . ? C11 Ru1 P2 118.19(6) . . ? C10 Ru1 P2 153.57(8) . . ? C13 Ru1 H1B 92.6 . . ? C12 Ru1 H1B 139.5 . . ? C8 Ru1 H1B 109.4 . . ? C9 Ru1 H1B 107.8 . . ? C11 Ru1 H1B 167.8 . . ? C10 Ru1 H1B 133.9 . . ? P2 Ru1 H1B 70.7 . . ? C20 P1 C14 101.52(16) . . ? C20 P1 C26 103.17(16) . . ? C14 P1 C26 104.30(13) . . ? C20 P1 W1 121.35(12) . . ? C14 P1 W1 112.30(9) . . ? C26 P1 W1 112.35(12) . . ? C33 P2 C27 102.01(14) . . ? C33 P2 C26 103.33(14) . . ? C27 P2 C26 104.47(17) . . ? C33 P2 Ru1 112.68(12) . . ? C27 P2 Ru1 119.60(13) . . ? C26 P2 Ru1 112.97(11) . . ? C2 C1 C5 109.2(2) . . ? C2 C1 W1 68.72(19) . . ? C5 C1 W1 73.71(19) . . ? C2 C1 H1A 125.4 . . ? C5 C1 H1A 125.4 . . ? W1 C1 H1A 125.4 . . ? C3 C2 C1 104.9(2) . . ? C3 C2 W1 67.4(2) . . ? C1 C2 W1 76.9(2) . . ? C3 C2 H2A 127.2 . . ? C1 C2 H2A 127.2 . . ? W1 C2 H2A 127.2 . . ? C2 C3 C4 112.12(19) . . ? C2 C3 W1 76.6(2) . . ? C4 C3 W1 81.1(2) . . ? C2 C3 H3A 123.0 . . ? C4 C3 H3A 123.0 . . ? W1 C3 H3A 123.0 . . ? C3 C4 C5 104.7(2) . . ? C3 C4 W1 64.0(2) . . ? C5 C4 W1 73.8(2) . . ? C3 C4 H4A 127.7 . . ? C5 C4 H4A 127.6 . . ? W1 C4 H4A 127.6 . . ? C1 C5 C4 108.5(2) . . ? C1 C5 W1 72.53(19) . . ? C4 C5 W1 72.4(2) . . ? C1 C5 H5A 125.6 . . ? C4 C5 H5A 125.6 . . ? W1 C5 H5A 125.6 . . ? O1 C6 W1 176.8(3) . . ? O2 C7 W1 176.7(3) . . ? C12 C8 C9 105.8(2) . . ? C12 C8 Ru1 71.54(18) . . ? C9 C8 Ru1 71.86(18) . . ? C12 C8 H8A 126.9 . . ? C9 C8 H8A 126.9 . . ? Ru1 C8 H8A 126.9 . . ? C10 C9 C8 109.8(2) . . ? C10 C9 Ru1 73.59(18) . . ? C8 C9 Ru1 71.69(17) . . ? C10 C9 H9A 125.0 . . ? C8 C9 H9A 125.0 . . ? Ru1 C9 H9A 125.0 . . ? C9 C10 C11 107.4(2) . . ? C9 C10 Ru1 70.60(18) . . ? C11 C10 Ru1 70.94(18) . . ? C9 C10 H10A 126.3 . . ? C11 C10 H10A 126.3 . . ? Ru1 C10 H10A 126.3 . . ? C10 C11 C12 107.4(2) . . ? C10 C11 Ru1 73.14(19) . . ? C12 C11 Ru1 71.09(19) . . ? C10 C11 H11A 126.1 . . ? C12 C11 H11A 126.1 . . ? Ru1 C11 H11A 126.1 . . ? C8 C12 C11 109.6(2) . . ? C8 C12 Ru1 72.08(19) . . ? C11 C12 Ru1 72.57(19) . . ? C8 C12 H12A 125.2 . . ? C11 C12 H12A 125.2 . . ? Ru1 C12 H12A 125.2 . . ? O3 C13 Ru1 169.0(4) . . ? C19 C14 C15 119.7(2) . . ? C19 C14 P1 118.87(19) . . ? C15 C14 P1 121.35(17) . . ? C14 C15 C16 116.3(2) . . ? C14 C15 H15A 121.8 . . ? C16 C15 H15A 121.8 . . ? C17 C16 C15 124.6(3) . . ? C17 C16 H16A 117.7 . . ? C15 C16 H16A 117.7 . . ? C18 C17 C16 117.8(3) . . ? C18 C17 H17A 121.1 . . ? C16 C17 H17A 121.1 . . ? C19 C18 C17 118.2(2) . . ? C19 C18 H18A 120.9 . . ? C17 C18 H18A 120.9 . . ? C14 C19 C18 123.3(3) . . ? C14 C19 H19A 118.4 . . ? C18 C19 H19A 118.4 . . ? C21 C20 C25 117.4(3) . . ? C21 C20 P1 123.4(3) . . ? C25 C20 P1 119.1(3) . . ? C22 C21 C20 121.6(4) . . ? C22 C21 H21A 119.2 . . ? C20 C21 H21A 119.2 . . ? C21 C22 C23 120.3(4) . . ? C21 C22 H22A 119.9 . . ? C23 C22 H22A 119.8 . . ? C24 C23 C22 116.8(4) . . ? C24 C23 H23A 121.6 . . ? C22 C23 H23A 121.6 . . ? C25 C24 C23 123.2(4) . . ? C25 C24 H24A 118.4 . . ? C23 C24 H24A 118.4 . . ? C24 C25 C20 120.5(4) . . ? C24 C25 H25A 119.8 . . ? C20 C25 H25A 119.7 . . ? P2 C26 P1 113.25(17) . . ? P2 C26 H26A 108.9 . . ? P1 C26 H26A 108.9 . . ? P2 C26 H26B 108.9 . . ? P1 C26 H26B 108.9 . . ? H26A C26 H26B 107.7 . . ? C28 C27 C32 115.1(3) . . ? C28 C27 P2 124.2(3) . . ? C32 C27 P2 120.7(3) . . ? C27 C28 C29 122.1(4) . . ? C27 C28 H28A 118.9 . . ? C29 C28 H28A 118.9 . . ? C30 C29 C28 122.9(4) . . ? C30 C29 H29A 118.5 . . ? C28 C29 H29A 118.5 . . ? C29 C30 C31 117.2(4) . . ? C29 C30 H30A 121.4 . . ? C31 C30 H30A 121.4 . . ? C30 C31 C32 122.1(4) . . ? C30 C31 H31A 118.9 . . ? C32 C31 H31A 118.9 . . ? C31 C32 C27 120.4(4) . . ? C31 C32 H32A 119.8 . . ? C27 C32 H32A 119.8 . . ? C34 C33 C38 117.9(3) . . ? C34 C33 P2 121.7(2) . . ? C38 C33 P2 120.18(19) . . ? C33 C34 C35 120.0(3) . . ? C33 C34 H34A 120.0 . . ? C35 C34 H34A 120.0 . . ? C36 C35 C34 120.6(3) . . ? C36 C35 H35A 119.7 . . ? C34 C35 H35A 119.7 . . ? C35 C36 C37 120.2(3) . . ? C35 C36 H36A 119.9 . . ? C37 C36 H36A 119.9 . . ? C36 C37 C38 118.1(3) . . ? C36 C37 H37A 120.9 . . ? C38 C37 H37A 120.9 . . ? C33 C38 C37 123.2(3) . . ? C33 C38 H38A 118.4 . . ? C37 C38 H38A 118.4 . . ? Cl3 C39 Cl2 116.2(3) . . ? Cl3 C39 H39A 108.2 . . ? Cl2 C39 H39A 108.2 . . ? Cl3 C39 H39B 108.2 . . ? Cl2 C39 H39B 108.2 . . ? H39A C39 H39B 107.4 . . ? Cl4 C40 Cl5 110.2(4) . . ? Cl4 C40 H40A 109.6 . . ? Cl5 C40 H40A 109.6 . . ? Cl4 C40 H40B 109.6 . . ? Cl5 C40 H40B 109.6 . . ? H40A C40 H40B 108.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 W1 P1 C20 47.3(2) . . . . ? C7 W1 P1 C20 -19.2(2) . . . . ? C3 W1 P1 C20 129.52(17) . . . . ? C2 W1 P1 C20 137.17(15) . . . . ? C4 W1 P1 C20 -178.98(17) . . . . ? C1 W1 P1 C20 170.59(15) . . . . ? C5 W1 P1 C20 -164.75(16) . . . . ? C6 W1 P1 C14 -72.91(17) . . . . ? C7 W1 P1 C14 -139.41(18) . . . . ? C3 W1 P1 C14 9.34(13) . . . . ? C2 W1 P1 C14 16.99(10) . . . . ? C4 W1 P1 C14 60.85(15) . . . . ? C1 W1 P1 C14 50.41(10) . . . . ? C5 W1 P1 C14 75.08(12) . . . . ? C6 W1 P1 C26 169.87(19) . . . . ? C7 W1 P1 C26 103.4(2) . . . . ? C3 W1 P1 C26 -107.87(15) . . . . ? C2 W1 P1 C26 -100.22(14) . . . . ? C4 W1 P1 C26 -56.37(17) . . . . ? C1 W1 P1 C26 -66.80(13) . . . . ? C5 W1 P1 C26 -42.14(15) . . . . ? C13 Ru1 P2 C33 149.53(16) . . . . ? C12 Ru1 P2 C33 21.33(11) . . . . ? C8 Ru1 P2 C33 -14.16(12) . . . . ? C9 Ru1 P2 C33 -25.02(17) . . . . ? C11 Ru1 P2 C33 51.26(13) . . . . ? C10 Ru1 P2 C33 41.64(18) . . . . ? C13 Ru1 P2 C27 29.8(2) . . . . ? C12 Ru1 P2 C27 -98.45(15) . . . . ? C8 Ru1 P2 C27 -133.95(16) . . . . ? C9 Ru1 P2 C27 -144.80(19) . . . . ? C11 Ru1 P2 C27 -68.52(17) . . . . ? C10 Ru1 P2 C27 -78.1(2) . . . . ? C13 Ru1 P2 C26 -93.82(18) . . . . ? C12 Ru1 P2 C26 137.98(13) . . . . ? C8 Ru1 P2 C26 102.48(14) . . . . ? C9 Ru1 P2 C26 91.63(18) . . . . ? C11 Ru1 P2 C26 167.91(14) . . . . ? C10 Ru1 P2 C26 158.28(17) . . . . ? C6 W1 C1 C2 -27.0(2) . . . . ? C7 W1 C1 C2 92.4(3) . . . . ? C3 W1 C1 C2 40.15(15) . . . . ? C4 W1 C1 C2 82.16(17) . . . . ? C5 W1 C1 C2 118.8(2) . . . . ? P1 W1 C1 C2 -105.00(15) . . . . ? C6 W1 C1 C5 -145.78(19) . . . . ? C7 W1 C1 C5 -26.4(3) . . . . ? C3 W1 C1 C5 -78.65(17) . . . . ? C2 W1 C1 C5 -118.8(2) . . . . ? C4 W1 C1 C5 -36.64(15) . . . . ? P1 W1 C1 C5 136.21(15) . . . . ? C5 C1 C2 C3 1.0(5) . . . . ? W1 C1 C2 C3 -62.0(3) . . . . ? C5 C1 C2 W1 63.0(3) . . . . ? C6 W1 C2 C3 -89.97(18) . . . . ? C7 W1 C2 C3 -21.0(3) . . . . ? C4 W1 C2 C3 37.27(14) . . . . ? C1 W1 C2 C3 112.5(2) . . . . ? C5 W1 C2 C3 77.32(16) . . . . ? P1 W1 C2 C3 -170.45(13) . . . . ? C6 W1 C2 C1 157.53(19) . . . . ? C7 W1 C2 C1 -133.5(2) . . . . ? C3 W1 C2 C1 -112.5(2) . . . . ? C4 W1 C2 C1 -75.24(16) . . . . ? C5 W1 C2 C1 -35.19(14) . . . . ? P1 W1 C2 C1 77.05(15) . . . . ? C1 C2 C3 C4 -5.8(5) . . . . ? W1 C2 C3 C4 -74.4(3) . . . . ? C1 C2 C3 W1 68.6(3) . . . . ? C6 W1 C3 C2 90.72(19) . . . . ? C7 W1 C3 C2 165.4(2) . . . . ? C4 W1 C3 C2 -115.4(2) . . . . ? C1 W1 C3 C2 -38.37(14) . . . . ? C5 W1 C3 C2 -78.78(16) . . . . ? P1 W1 C3 C2 12.99(18) . . . . ? C6 W1 C3 C4 -153.87(19) . . . . ? C7 W1 C3 C4 -79.2(2) . . . . ? C2 W1 C3 C4 115.4(2) . . . . ? C1 W1 C3 C4 77.04(16) . . . . ? C5 W1 C3 C4 36.63(14) . . . . ? P1 W1 C3 C4 128.40(13) . . . . ? C2 C3 C4 C5 8.2(5) . . . . ? W1 C3 C4 C5 -63.3(3) . . . . ? C2 C3 C4 W1 71.5(3) . . . . ? C6 W1 C4 C3 31.2(2) . . . . ? C7 W1 C4 C3 105.8(2) . . . . ? C2 W1 C4 C3 -38.34(15) . . . . ? C1 W1 C4 C3 -79.27(17) . . . . ? C5 W1 C4 C3 -115.8(2) . . . . ? P1 W1 C4 C3 -91.81(16) . . . . ? C6 W1 C4 C5 147.0(2) . . . . ? C7 W1 C4 C5 -138.4(2) . . . . ? C3 W1 C4 C5 115.8(2) . . . . ? C2 W1 C4 C5 77.46(17) . . . . ? C1 W1 C4 C5 36.54(15) . . . . ? P1 W1 C4 C5 24.0(2) . . . . ? C2 C1 C5 C4 4.0(4) . . . . ? W1 C1 C5 C4 63.9(3) . . . . ? C2 C1 C5 W1 -59.9(3) . . . . ? C3 C4 C5 C1 -7.3(5) . . . . ? W1 C4 C5 C1 -64.0(3) . . . . ? C3 C4 C5 W1 56.7(3) . . . . ? C6 W1 C5 C1 59.5(3) . . . . ? C7 W1 C5 C1 165.41(19) . . . . ? C3 W1 C5 C1 78.81(17) . . . . ? C2 W1 C5 C1 35.87(15) . . . . ? C4 W1 C5 C1 116.7(2) . . . . ? P1 W1 C5 C1 -48.67(17) . . . . ? C6 W1 C5 C4 -57.2(3) . . . . ? C7 W1 C5 C4 48.7(2) . . . . ? C3 W1 C5 C4 -37.85(16) . . . . ? C2 W1 C5 C4 -80.79(18) . . . . ? C1 W1 C5 C4 -116.7(2) . . . . ? P1 W1 C5 C4 -165.33(15) . . . . ? C7 W1 C6 O1 -53(7) . . . . ? C3 W1 C6 O1 49(7) . . . . ? C2 W1 C6 O1 85(7) . . . . ? C4 W1 C6 O1 32(7) . . . . ? C1 W1 C6 O1 100(7) . . . . ? C5 W1 C6 O1 65(7) . . . . ? P1 W1 C6 O1 -177(100) . . . . ? C6 W1 C7 O2 80(7) . . . . ? C3 W1 C7 O2 -8(7) . . . . ? C2 W1 C7 O2 5(8) . . . . ? C4 W1 C7 O2 -42(7) . . . . ? C1 W1 C7 O2 -51(8) . . . . ? C5 W1 C7 O2 -67(7) . . . . ? P1 W1 C7 O2 149(7) . . . . ? C13 Ru1 C8 C12 -64.8(3) . . . . ? C9 Ru1 C8 C12 -114.3(2) . . . . ? C11 Ru1 C8 C12 -36.68(14) . . . . ? C10 Ru1 C8 C12 -78.02(16) . . . . ? P2 Ru1 C8 C12 77.03(15) . . . . ? C13 Ru1 C8 C9 49.5(4) . . . . ? C12 Ru1 C8 C9 114.3(2) . . . . ? C11 Ru1 C8 C9 77.66(17) . . . . ? C10 Ru1 C8 C9 36.33(16) . . . . ? P2 Ru1 C8 C9 -168.63(15) . . . . ? C12 C8 C9 C10 -0.2(4) . . . . ? Ru1 C8 C9 C10 -64.2(3) . . . . ? C12 C8 C9 Ru1 63.9(2) . . . . ? C13 Ru1 C9 C10 -37.8(3) . . . . ? C12 Ru1 C9 C10 79.31(19) . . . . ? C8 Ru1 C9 C10 118.0(3) . . . . ? C11 Ru1 C9 C10 37.07(16) . . . . ? P2 Ru1 C9 C10 135.72(15) . . . . ? C13 Ru1 C9 C8 -155.8(2) . . . . ? C12 Ru1 C9 C8 -38.68(15) . . . . ? C11 Ru1 C9 C8 -80.92(18) . . . . ? C10 Ru1 C9 C8 -118.0(3) . . . . ? P2 Ru1 C9 C8 17.7(2) . . . . ? C8 C9 C10 C11 1.2(4) . . . . ? Ru1 C9 C10 C11 -61.8(2) . . . . ? C8 C9 C10 Ru1 63.0(3) . . . . ? C13 Ru1 C10 C9 149.0(2) . . . . ? C12 Ru1 C10 C9 -79.08(18) . . . . ? C8 Ru1 C10 C9 -36.98(17) . . . . ? C11 Ru1 C10 C9 -117.2(2) . . . . ? P2 Ru1 C10 C9 -102.61(19) . . . . ? C13 Ru1 C10 C11 -93.89(19) . . . . ? C12 Ru1 C10 C11 38.07(15) . . . . ? C8 Ru1 C10 C11 80.17(17) . . . . ? C9 Ru1 C10 C11 117.2(2) . . . . ? P2 Ru1 C10 C11 14.5(2) . . . . ? C9 C10 C11 C12 -1.7(4) . . . . ? Ru1 C10 C11 C12 -63.2(2) . . . . ? C9 C10 C11 Ru1 61.6(3) . . . . ? C13 Ru1 C11 C10 88.59(18) . . . . ? C12 Ru1 C11 C10 -115.8(2) . . . . ? C8 Ru1 C11 C10 -79.04(16) . . . . ? C9 Ru1 C11 C10 -36.96(14) . . . . ? P2 Ru1 C11 C10 -172.71(12) . . . . ? C13 Ru1 C11 C12 -155.64(17) . . . . ? C8 Ru1 C11 C12 36.72(13) . . . . ? C9 Ru1 C11 C12 78.81(15) . . . . ? C10 Ru1 C11 C12 115.8(2) . . . . ? P2 Ru1 C11 C12 -56.95(15) . . . . ? C9 C8 C12 C11 -0.8(4) . . . . ? Ru1 C8 C12 C11 63.3(2) . . . . ? C9 C8 C12 Ru1 -64.2(2) . . . . ? C10 C11 C12 C8 1.6(4) . . . . ? Ru1 C11 C12 C8 -63.0(2) . . . . ? C10 C11 C12 Ru1 64.6(2) . . . . ? C13 Ru1 C12 C8 149.08(19) . . . . ? C9 Ru1 C12 C8 38.76(14) . . . . ? C11 Ru1 C12 C8 118.0(2) . . . . ? C10 Ru1 C12 C8 80.41(15) . . . . ? P2 Ru1 C12 C8 -109.87(14) . . . . ? C13 Ru1 C12 C11 31.0(2) . . . . ? C8 Ru1 C12 C11 -118.0(2) . . . . ? C9 Ru1 C12 C11 -79.28(15) . . . . ? C10 Ru1 C12 C11 -37.63(13) . . . . ? P2 Ru1 C12 C11 132.08(13) . . . . ? C12 Ru1 C13 O3 -62(2) . . . . ? C8 Ru1 C13 O3 -20(2) . . . . ? C9 Ru1 C13 O3 13(2) . . . . ? C11 Ru1 C13 O3 -44.1(19) . . . . ? C10 Ru1 C13 O3 -8.2(19) . . . . ? P2 Ru1 C13 O3 -163.1(19) . . . . ? C20 P1 C14 C19 -63.4(3) . . . . ? C26 P1 C14 C19 -170.4(2) . . . . ? W1 P1 C14 C19 67.7(3) . . . . ? C20 P1 C14 C15 118.9(2) . . . . ? C26 P1 C14 C15 12.0(3) . . . . ? W1 P1 C14 C15 -110.0(2) . . . . ? C19 C14 C15 C16 0.4(4) . . . . ? P1 C14 C15 C16 178.0(2) . . . . ? C14 C15 C16 C17 1.2(5) . . . . ? C15 C16 C17 C18 -2.3(5) . . . . ? C16 C17 C18 C19 1.7(5) . . . . ? C15 C14 C19 C18 -0.8(5) . . . . ? P1 C14 C19 C18 -178.6(2) . . . . ? C17 C18 C19 C14 -0.3(5) . . . . ? C14 P1 C20 C21 125.0(3) . . . . ? C26 P1 C20 C21 -127.1(3) . . . . ? W1 P1 C20 C21 -0.3(4) . . . . ? C14 P1 C20 C25 -57.3(3) . . . . ? C26 P1 C20 C25 50.6(3) . . . . ? W1 P1 C20 C25 177.4(2) . . . . ? C25 C20 C21 C22 -5.0(6) . . . . ? P1 C20 C21 C22 172.8(3) . . . . ? C20 C21 C22 C23 2.8(6) . . . . ? C21 C22 C23 C24 2.2(6) . . . . ? C22 C23 C24 C25 -4.9(6) . . . . ? C23 C24 C25 C20 2.8(6) . . . . ? C21 C20 C25 C24 2.3(6) . . . . ? P1 C20 C25 C24 -175.6(3) . . . . ? C33 P2 C26 P1 161.75(17) . . . . ? C27 P2 C26 P1 -91.9(2) . . . . ? Ru1 P2 C26 P1 39.7(2) . . . . ? C20 P1 C26 P2 69.0(2) . . . . ? C14 P1 C26 P2 174.70(17) . . . . ? W1 P1 C26 P2 -63.41(19) . . . . ? C33 P2 C27 C28 -116.3(3) . . . . ? C26 P2 C27 C28 136.3(3) . . . . ? Ru1 P2 C27 C28 8.7(4) . . . . ? C33 P2 C27 C32 60.7(3) . . . . ? C26 P2 C27 C32 -46.7(3) . . . . ? Ru1 P2 C27 C32 -174.3(3) . . . . ? C32 C27 C28 C29 -3.5(6) . . . . ? P2 C27 C28 C29 173.7(3) . . . . ? C27 C28 C29 C30 2.7(7) . . . . ? C28 C29 C30 C31 0.1(7) . . . . ? C29 C30 C31 C32 -1.7(7) . . . . ? C30 C31 C32 C27 0.7(6) . . . . ? C28 C27 C32 C31 1.8(6) . . . . ? P2 C27 C32 C31 -175.4(3) . . . . ? C27 P2 C33 C34 -152.0(3) . . . . ? C26 P2 C33 C34 -43.7(3) . . . . ? Ru1 P2 C33 C34 78.5(3) . . . . ? C27 P2 C33 C38 33.5(3) . . . . ? C26 P2 C33 C38 141.8(3) . . . . ? Ru1 P2 C33 C38 -96.0(3) . . . . ? C38 C33 C34 C35 -2.0(5) . . . . ? P2 C33 C34 C35 -176.6(3) . . . . ? C33 C34 C35 C36 2.4(5) . . . . ? C34 C35 C36 C37 -1.1(6) . . . . ? C35 C36 C37 C38 -0.7(5) . . . . ? C34 C33 C38 C37 0.3(5) . . . . ? P2 C33 C38 C37 175.0(3) . . . . ? C36 C37 C38 C33 1.1(5) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.60 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.046 _refine_diff_density_min -0.902 _refine_diff_density_rms 0.197 #===END