# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_method SHELXL-97 _publ_contact_author_name 'Kay Severin' _publ_contact_author_address ; Institut des Sciences et Ingenierie Chimiques ecole Polytechnique Federale de Lausanne 1015 Lausanne Switzerland ; _publ_contact_author_email kay.severin@epfl.ch _publ_contact_author_fax '+41 21 693 9305' _publ_contact_author_phone '+41 21 693 9302' _publ_section_title ; A New Coupling Reaction for the Synthesis of Ruthenium Halfsandwich Complexes with Sterically Demanding Cyclopentadienyl Ligands ; loop_ _publ_author_name _publ_author_address S.Gauthier ; Institut de Chimie Moleculaire et Biologique ecole Polytechnique Federale de Lausanne 1015 Lausanne Switzerland ; S.Gauthier ; Institut de Chimie Moleculaire et Biologique ecole Polytechnique Federale de Lausanne 1015 Lausanne Switzerland ; E.Solari ; Institut de Chimie Moleculaire et Biologique ecole Polytechnique Federale de Lausanne 1015 Lausanne Switzerland ; B.Dutta ; Institut de Chimie Moleculaire et Biologique ecole Polytechnique Federale de Lausanne 1015 Lausanne Switzerland ; R.Scopelliti ; Institut de Chimie Moleculaire et Biologique ecole Polytechnique Federale de Lausanne 1015 Lausanne Switzerland ; K.Severin ; Institut de Chimie Moleculaire et Biologique ecole Polytechnique Federale de Lausanne 1015 Lausanne Switzerland ; data_complex_3 _database_code_depnum_ccdc_archive 'CCDC 609454' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H66 Cl4 O2 Ru2' _chemical_formula_sum 'C38 H66 Cl4 O2 Ru2' _chemical_formula_weight 898.85 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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)/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 23.624(2) _cell_length_b 14.0305(10) _cell_length_c 12.2973(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.572(6) _cell_angle_gamma 90.00 _cell_volume 4075.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 5134 _cell_measurement_theta_min 2.2781 _cell_measurement_theta_max 22.1147 _exptl_crystal_description irregular _exptl_crystal_colour red _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1864 _exptl_absorpt_coefficient_mu 1.034 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_absorpt_correction_T_min 0.7631 _exptl_absorpt_correction_T_max 0.9437 _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(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 'Oxford Diffraction KM4/Sapphire CCD' _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 23827 _diffrn_reflns_av_R_equivalents 0.0751 _diffrn_reflns_av_sigmaI/netI 0.1000 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 25.03 _reflns_number_total 7185 _reflns_number_gt 4988 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diffraction, CrysAlis CCD' _computing_cell_refinement 'Oxford Diffraction, CrysAlis RED' _computing_data_reduction 'Oxford Diffraction, CrysAlis RED' _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^)+(0.0781P)^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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7185 _refine_ls_number_parameters 416 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0823 _refine_ls_R_factor_gt 0.0586 _refine_ls_wR_factor_ref 0.1557 _refine_ls_wR_factor_gt 0.1438 _refine_ls_goodness_of_fit_ref 0.995 _refine_ls_restrained_S_all 0.995 _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 Ru1A Ru 0.06748(4) 0.48488(5) 0.07434(6) 0.0249(2) Uani 1 1 d . . . Cl1A Cl 0.02016(10) 0.42364(18) -0.0882(2) 0.0347(6) Uani 1 1 d . . . Cl2A Cl 0.11259(11) 0.5998(2) -0.0347(2) 0.0416(7) Uani 1 1 d . . . O1A O 0.0162(3) 0.4937(5) 0.3216(6) 0.0371(17) Uani 1 1 d . . . C1A C 0.0494(4) 0.3732(7) 0.1947(8) 0.030(2) Uani 1 1 d . . . H1A H 0.0164 0.3348 0.1889 0.036 Uiso 1 1 calc R . . C2A C 0.1018(4) 0.3567(7) 0.1394(8) 0.029(2) Uani 1 1 d . . . C3A C 0.1403(4) 0.4394(7) 0.1665(7) 0.020(2) Uani 1 1 d . . . C4A C 0.1080(4) 0.5043(7) 0.2345(8) 0.025(2) Uani 1 1 d . . . C5A C 0.0551(4) 0.4556(7) 0.2588(7) 0.028(2) Uani 1 1 d . . . C6A C 0.1110(4) 0.2621(7) 0.0783(9) 0.034(2) Uani 1 1 d . . . C7A C 0.0551(4) 0.2156(7) 0.0430(10) 0.044(3) Uani 1 1 d . . . H7A1 H 0.0343 0.2590 -0.0054 0.066 Uiso 1 1 calc R . . H7A2 H 0.0323 0.2022 0.1074 0.066 Uiso 1 1 calc R . . H7A3 H 0.0629 0.1560 0.0046 0.066 Uiso 1 1 calc R . . C8A C 0.1468(5) 0.2723(8) -0.0203(9) 0.044(3) Uani 1 1 d . . . H8A1 H 0.1339 0.3274 -0.0629 0.066 Uiso 1 1 calc R . . H8A2 H 0.1436 0.2145 -0.0648 0.066 Uiso 1 1 calc R . . H8A3 H 0.1864 0.2816 0.0018 0.066 Uiso 1 1 calc R . . C9A C 0.1395(5) 0.1937(8) 0.1631(10) 0.054(3) Uani 1 1 d . . . H9A1 H 0.1493 0.1335 0.1275 0.081 Uiso 1 1 calc R . . H9A2 H 0.1131 0.1812 0.2224 0.081 Uiso 1 1 calc R . . H9A3 H 0.1739 0.2235 0.1924 0.081 Uiso 1 1 calc R . . C10A C 0.1994(4) 0.4533(8) 0.1254(7) 0.029(2) Uani 1 1 d . . . H10A H 0.2053 0.5228 0.1166 0.035 Uiso 1 1 calc R . . H10B H 0.2009 0.4249 0.0518 0.035 Uiso 1 1 calc R . . C11A C 0.2527(4) 0.4125(8) 0.1936(10) 0.043(3) Uani 1 1 d . . . C12A C 0.2763(5) 0.3236(8) 0.1361(12) 0.067(4) Uani 1 1 d . . . H12A H 0.2827 0.3381 0.0593 0.101 Uiso 1 1 calc R . . H12B H 0.2491 0.2712 0.1420 0.101 Uiso 1 1 calc R . . H12C H 0.3122 0.3049 0.1706 0.101 Uiso 1 1 calc R . . C13A C 0.2374(5) 0.3922(12) 0.3118(11) 0.073(5) Uani 1 1 d . . . H13A H 0.2115 0.3377 0.3147 0.110 Uiso 1 1 calc R . . H13B H 0.2190 0.4484 0.3430 0.110 Uiso 1 1 calc R . . H13C H 0.2719 0.3776 0.3535 0.110 Uiso 1 1 calc R . . C14A C 0.2987(4) 0.4895(8) 0.1906(10) 0.045(3) Uani 1 1 d . . . H14A H 0.3319 0.4679 0.2321 0.068 Uiso 1 1 calc R . . H14B H 0.2841 0.5484 0.2228 0.068 Uiso 1 1 calc R . . H14C H 0.3094 0.5016 0.1151 0.068 Uiso 1 1 calc R . . C15A C 0.1219(4) 0.5984(8) 0.2930(8) 0.039(3) Uani 1 1 d . . . C16A C 0.1794(4) 0.6439(8) 0.2558(11) 0.053(3) Uani 1 1 d . . . H16A H 0.1860 0.7034 0.2958 0.080 Uiso 1 1 calc R . . H16B H 0.1776 0.6574 0.1776 0.080 Uiso 1 1 calc R . . H16C H 0.2105 0.5993 0.2708 0.080 Uiso 1 1 calc R . . C17A C 0.1257(5) 0.5837(10) 0.4128(10) 0.064(4) Uani 1 1 d . . . H17A H 0.0886 0.5651 0.4403 0.097 Uiso 1 1 calc R . . H17B H 0.1379 0.6431 0.4479 0.097 Uiso 1 1 calc R . . H17C H 0.1533 0.5333 0.4289 0.097 Uiso 1 1 calc R . . C18A C 0.0777(4) 0.6752(7) 0.2612(9) 0.041(3) Uani 1 1 d . . . H18A H 0.0395 0.6510 0.2757 0.061 Uiso 1 1 calc R . . H18B H 0.0810 0.6901 0.1837 0.061 Uiso 1 1 calc R . . H18C H 0.0844 0.7330 0.3041 0.061 Uiso 1 1 calc R . . C19A C -0.0386(4) 0.4433(8) 0.3244(11) 0.052(3) Uani 1 1 d . . . H19A H -0.0567 0.4463 0.2524 0.077 Uiso 1 1 calc R . . H19B H -0.0632 0.4737 0.3780 0.077 Uiso 1 1 calc R . . H19C H -0.0324 0.3766 0.3446 0.077 Uiso 1 1 calc R . . Ru1B Ru 0.43423(4) 0.50666(5) 0.58325(6) 0.0231(2) Uani 1 1 d . . . Cl1B Cl 0.46800(10) 0.5499(2) 0.4024(2) 0.0406(7) Uani 1 1 d . . . Cl2B Cl 0.39758(14) 0.3654(2) 0.5069(2) 0.0539(8) Uani 1 1 d . . . O1B O 0.4968(3) 0.5796(5) 0.8137(5) 0.0332(16) Uani 1 1 d . . . C1B C 0.4397(4) 0.6461(6) 0.6652(7) 0.026(2) Uani 1 1 d . . . H1B H 0.4644 0.6955 0.6424 0.031 Uiso 1 1 calc R . . C2B C 0.3837(4) 0.6266(7) 0.6191(8) 0.028(2) Uani 1 1 d . . . C3B C 0.3628(4) 0.5432(6) 0.6803(7) 0.020(2) Uani 1 1 d . . . C4B C 0.4079(4) 0.5095(7) 0.7521(8) 0.023(2) Uani 1 1 d . . . C5B C 0.4510(4) 0.5825(7) 0.7460(7) 0.023(2) Uani 1 1 d . . . C6B C 0.3556(4) 0.6925(7) 0.5351(8) 0.025(2) Uani 1 1 d . . . C7B C 0.4011(4) 0.7592(8) 0.4869(9) 0.037(3) Uani 1 1 d . . . H7B1 H 0.4191 0.7960 0.5456 0.056 Uiso 1 1 calc R . . H7B2 H 0.3833 0.8029 0.4346 0.056 Uiso 1 1 calc R . . H7B3 H 0.4299 0.7211 0.4499 0.056 Uiso 1 1 calc R . . C8B C 0.3262(4) 0.6403(7) 0.4442(9) 0.039(3) Uani 1 1 d . . . H8B1 H 0.3502 0.5878 0.4194 0.059 Uiso 1 1 calc R . . H8B2 H 0.3189 0.6843 0.3837 0.059 Uiso 1 1 calc R . . H8B3 H 0.2902 0.6147 0.4703 0.059 Uiso 1 1 calc R . . C9B C 0.3129(4) 0.7573(7) 0.5927(8) 0.035(2) Uani 1 1 d . . . H9B1 H 0.2796 0.7199 0.6129 0.052 Uiso 1 1 calc R . . H9B2 H 0.3014 0.8090 0.5436 0.052 Uiso 1 1 calc R . . H9B3 H 0.3305 0.7843 0.6583 0.052 Uiso 1 1 calc R . . C10B C 0.3037(4) 0.5030(6) 0.6657(7) 0.022(2) Uani 1 1 d . . . H10C H 0.3066 0.4327 0.6699 0.027 Uiso 1 1 calc R . . H10D H 0.2909 0.5189 0.5910 0.027 Uiso 1 1 calc R . . C11B C 0.2557(3) 0.5351(6) 0.7461(8) 0.024(2) Uani 1 1 d . . . C12B C 0.2033(4) 0.5662(8) 0.6785(9) 0.037(3) Uani 1 1 d . . . H12D H 0.1916 0.5141 0.6302 0.055 Uiso 1 1 calc R . . H12E H 0.2128 0.6223 0.6349 0.055 Uiso 1 1 calc R . . H12F H 0.1722 0.5819 0.7276 0.055 Uiso 1 1 calc R . . C13B C 0.2360(4) 0.4528(8) 0.8195(8) 0.038(3) Uani 1 1 d . . . H13D H 0.2020 0.4723 0.8587 0.057 Uiso 1 1 calc R . . H13E H 0.2661 0.4370 0.8718 0.057 Uiso 1 1 calc R . . H13F H 0.2274 0.3968 0.7747 0.057 Uiso 1 1 calc R . . C14B C 0.2729(4) 0.6167(7) 0.8212(8) 0.030(2) Uani 1 1 d . . . H14D H 0.2408 0.6343 0.8669 0.044 Uiso 1 1 calc R . . H14E H 0.2842 0.6718 0.7775 0.044 Uiso 1 1 calc R . . H14F H 0.3047 0.5966 0.8675 0.044 Uiso 1 1 calc R . . C15B C 0.4106(4) 0.4272(7) 0.8351(7) 0.027(2) Uani 1 1 d . . . C16B C 0.3717(4) 0.3425(6) 0.7995(8) 0.031(2) Uani 1 1 d . . . H16D H 0.3761 0.2898 0.8512 0.047 Uiso 1 1 calc R . . H16E H 0.3825 0.3210 0.7268 0.047 Uiso 1 1 calc R . . H16F H 0.3322 0.3636 0.7980 0.047 Uiso 1 1 calc R . . C17B C 0.3922(5) 0.4642(8) 0.9448(7) 0.039(3) Uani 1 1 d . . . H17D H 0.4192 0.5123 0.9706 0.058 Uiso 1 1 calc R . . H17E H 0.3909 0.4113 0.9968 0.058 Uiso 1 1 calc R . . H17F H 0.3545 0.4929 0.9380 0.058 Uiso 1 1 calc R . . C18B C 0.4704(4) 0.3845(7) 0.8476(9) 0.034(3) Uani 1 1 d . . . H18D H 0.4961 0.4327 0.8779 0.051 Uiso 1 1 calc R . . H18E H 0.4840 0.3643 0.7762 0.051 Uiso 1 1 calc R . . H18F H 0.4691 0.3294 0.8965 0.051 Uiso 1 1 calc R . . C19B C 0.5403(4) 0.6513(7) 0.7890(9) 0.040(3) Uani 1 1 d . . . H19D H 0.5487 0.6494 0.7112 0.061 Uiso 1 1 calc R . . H19E H 0.5747 0.6374 0.8311 0.061 Uiso 1 1 calc R . . H19F H 0.5263 0.7148 0.8083 0.061 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 Ru1A 0.0241(4) 0.0251(4) 0.0253(4) 0.0005(3) -0.0005(4) 0.0057(4) Cl1A 0.0291(12) 0.0373(15) 0.0376(14) -0.0098(13) -0.0066(12) 0.0150(11) Cl2A 0.0417(15) 0.0395(16) 0.0437(16) 0.0195(12) -0.0024(13) -0.0031(13) O1A 0.026(3) 0.045(5) 0.040(4) -0.007(4) 0.006(3) 0.000(3) C1A 0.027(5) 0.038(6) 0.025(6) 0.007(5) 0.003(4) 0.001(5) C2A 0.027(5) 0.032(6) 0.029(6) -0.007(5) 0.014(4) 0.002(5) C3A 0.022(5) 0.024(5) 0.015(5) 0.004(4) 0.002(4) 0.007(4) C4A 0.026(5) 0.028(6) 0.019(5) 0.003(4) -0.006(4) 0.006(4) C5A 0.031(6) 0.041(6) 0.013(4) -0.001(5) 0.005(4) 0.005(5) C6A 0.039(5) 0.022(5) 0.040(6) 0.006(5) -0.003(5) 0.001(4) C7A 0.047(7) 0.023(6) 0.062(7) -0.008(5) 0.008(6) -0.002(5) C8A 0.053(7) 0.028(6) 0.052(8) -0.012(5) 0.021(6) 0.006(5) C9A 0.065(8) 0.030(7) 0.067(8) 0.013(6) -0.026(7) 0.007(6) C10A 0.024(5) 0.040(6) 0.023(5) 0.024(5) 0.007(4) 0.000(5) C11A 0.029(6) 0.037(7) 0.062(8) 0.018(6) -0.003(5) -0.002(5) C12A 0.031(6) 0.032(7) 0.140(13) 0.018(8) 0.005(7) 0.010(5) C13A 0.028(6) 0.109(13) 0.082(10) 0.062(10) -0.006(7) 0.002(7) C14A 0.022(5) 0.056(8) 0.057(8) 0.009(6) -0.006(5) 0.002(5) C15A 0.035(6) 0.045(7) 0.036(6) -0.008(5) -0.003(5) 0.002(5) C16A 0.027(5) 0.048(8) 0.084(9) -0.007(7) 0.009(6) -0.005(5) C17A 0.055(8) 0.079(10) 0.058(8) -0.025(8) -0.022(7) -0.003(7) C18A 0.047(6) 0.026(6) 0.049(6) -0.018(5) 0.002(5) -0.002(5) C19A 0.032(6) 0.042(7) 0.082(9) 0.002(7) 0.035(6) 0.002(5) Ru1B 0.0227(4) 0.0243(4) 0.0224(4) 0.0034(3) 0.0021(4) 0.0044(3) Cl1B 0.0336(13) 0.0559(18) 0.0323(14) 0.0141(14) 0.0078(12) 0.0225(13) Cl2B 0.072(2) 0.0363(17) 0.0538(19) -0.0203(14) 0.0166(16) -0.0104(15) O1B 0.033(4) 0.026(4) 0.041(4) 0.008(3) -0.009(3) -0.006(3) C1B 0.032(6) 0.018(5) 0.027(5) 0.000(4) 0.001(5) -0.006(5) C2B 0.023(5) 0.026(6) 0.036(6) -0.006(4) -0.001(4) 0.002(4) C3B 0.041(6) 0.011(5) 0.010(4) 0.001(4) 0.004(4) -0.009(4) C4B 0.027(5) 0.027(5) 0.016(5) 0.001(4) -0.001(4) 0.003(4) C5B 0.023(5) 0.030(6) 0.017(5) 0.007(4) 0.003(4) 0.001(4) C6B 0.018(4) 0.022(5) 0.035(6) 0.013(4) -0.008(4) 0.003(4) C7B 0.030(5) 0.042(7) 0.040(6) 0.012(5) -0.007(5) -0.004(5) C8B 0.040(6) 0.028(6) 0.049(7) 0.008(5) -0.015(5) 0.005(5) C9B 0.050(6) 0.020(5) 0.035(6) 0.002(5) 0.004(5) 0.010(5) C10B 0.028(5) 0.016(5) 0.023(5) 0.000(4) -0.002(4) -0.001(4) C11B 0.019(4) 0.018(5) 0.036(6) -0.003(4) 0.000(4) -0.004(4) C12B 0.034(6) 0.041(7) 0.035(6) 0.007(5) -0.007(5) -0.003(5) C13B 0.032(5) 0.043(7) 0.039(6) 0.006(5) 0.010(5) -0.009(5) C14B 0.034(6) 0.025(6) 0.030(6) -0.006(5) 0.000(5) 0.001(5) C15B 0.036(5) 0.026(6) 0.021(5) 0.002(4) -0.008(4) 0.001(4) C16B 0.035(5) 0.014(5) 0.044(6) 0.010(5) -0.003(5) -0.003(4) C17B 0.059(7) 0.045(7) 0.013(5) 0.017(5) 0.011(5) 0.011(6) C18B 0.034(5) 0.013(5) 0.054(7) 0.003(5) -0.001(5) 0.007(4) C19B 0.026(5) 0.045(7) 0.050(7) 0.022(5) -0.010(5) -0.013(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1A C2A 2.126(10) . ? Ru1A C3A 2.148(9) . ? Ru1A C4A 2.199(9) . ? Ru1A C1A 2.200(10) . ? Ru1A C5A 2.326(9) . ? Ru1A Cl2A 2.358(3) . ? Ru1A Cl1A 2.437(3) . ? Ru1A Cl1A 2.443(2) 3_565 ? Cl1A Ru1A 2.443(2) 3_565 ? O1A C5A 1.321(11) . ? O1A C19A 1.475(12) . ? C1A C5A 1.405(14) . ? C1A C2A 1.438(13) . ? C1A H1A 0.9500 . ? C2A C3A 1.508(13) . ? C2A C6A 1.542(13) . ? C3A C4A 1.457(13) . ? C3A C10A 1.503(12) . ? C4A C5A 1.458(13) . ? C4A C15A 1.537(14) . ? C6A C8A 1.492(13) . ? C6A C7A 1.532(13) . ? C6A C9A 1.564(14) . ? C7A H7A1 0.9800 . ? C7A H7A2 0.9800 . ? C7A H7A3 0.9800 . ? C8A H8A1 0.9800 . ? C8A H8A2 0.9800 . ? C8A H8A3 0.9800 . ? C9A H9A1 0.9800 . ? C9A H9A2 0.9800 . ? C9A H9A3 0.9800 . ? C10A C11A 1.612(13) . ? C10A H10A 0.9900 . ? C10A H10B 0.9900 . ? C11A C13A 1.528(16) . ? C11A C14A 1.533(14) . ? C11A C12A 1.540(17) . ? C12A H12A 0.9800 . ? C12A H12B 0.9800 . ? C12A H12C 0.9800 . ? C13A H13A 0.9800 . ? C13A H13B 0.9800 . ? C13A H13C 0.9800 . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C15A C17A 1.489(16) . ? C15A C18A 1.549(14) . ? C15A C16A 1.573(14) . ? C16A H16A 0.9800 . ? C16A H16B 0.9800 . ? C16A H16C 0.9800 . ? C17A H17A 0.9800 . ? C17A H17B 0.9800 . ? C17A H17C 0.9800 . ? C18A H18A 0.9800 . ? C18A H18B 0.9800 . ? C18A H18C 0.9800 . ? C19A H19A 0.9800 . ? C19A H19B 0.9800 . ? C19A H19C 0.9800 . ? Ru1B C2B 2.112(9) . ? Ru1B C3B 2.139(9) . ? Ru1B C4B 2.174(10) . ? Ru1B C1B 2.204(9) . ? Ru1B C5B 2.298(10) . ? Ru1B Cl2B 2.354(3) . ? Ru1B Cl1B 2.446(3) . ? Ru1B Cl1B 2.447(2) 3_666 ? Cl1B Ru1B 2.447(2) 3_666 ? O1B C5B 1.359(10) . ? O1B C19B 1.472(11) . ? C1B C5B 1.361(12) . ? C1B C2B 1.460(13) . ? C1B H1B 0.9500 . ? C2B C3B 1.480(12) . ? C2B C6B 1.533(13) . ? C3B C4B 1.456(13) . ? C3B C10B 1.513(12) . ? C4B C5B 1.446(13) . ? C4B C15B 1.542(13) . ? C6B C8B 1.501(13) . ? C6B C9B 1.537(12) . ? C6B C7B 1.548(13) . ? C7B H7B1 0.9800 . ? C7B H7B2 0.9800 . ? C7B H7B3 0.9800 . ? C8B H8B1 0.9800 . ? C8B H8B2 0.9800 . ? C8B H8B3 0.9800 . ? C9B H9B1 0.9800 . ? C9B H9B2 0.9800 . ? C9B H9B3 0.9800 . ? C10B C11B 1.578(12) . ? C10B H10C 0.9900 . ? C10B H10D 0.9900 . ? C11B C14B 1.524(13) . ? C11B C13B 1.540(13) . ? C11B C12B 1.547(13) . ? C12B H12D 0.9800 . ? C12B H12E 0.9800 . ? C12B H12F 0.9800 . ? C13B H13D 0.9800 . ? C13B H13E 0.9800 . ? C13B H13F 0.9800 . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? C15B C17B 1.513(13) . ? C15B C18B 1.540(13) . ? C15B C16B 1.562(12) . ? C16B H16D 0.9800 . ? C16B H16E 0.9800 . ? C16B H16F 0.9800 . ? C17B H17D 0.9800 . ? C17B H17E 0.9800 . ? C17B H17F 0.9800 . ? C18B H18D 0.9800 . ? C18B H18E 0.9800 . ? C18B H18F 0.9800 . ? C19B H19D 0.9800 . ? C19B H19E 0.9800 . ? C19B H19F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2A Ru1A C3A 41.3(4) . . ? C2A Ru1A C4A 66.8(4) . . ? C3A Ru1A C4A 39.2(3) . . ? C2A Ru1A C1A 38.8(3) . . ? C3A Ru1A C1A 66.0(4) . . ? C4A Ru1A C1A 64.6(4) . . ? C2A Ru1A C5A 62.3(3) . . ? C3A Ru1A C5A 62.6(3) . . ? C4A Ru1A C5A 37.5(3) . . ? C1A Ru1A C5A 36.0(4) . . ? C2A Ru1A Cl2A 128.2(3) . . ? C3A Ru1A Cl2A 98.0(3) . . ? C4A Ru1A Cl2A 103.3(3) . . ? C1A Ru1A Cl2A 164.0(3) . . ? C5A Ru1A Cl2A 137.5(3) . . ? C2A Ru1A Cl1A 100.4(3) . . ? C3A Ru1A Cl1A 133.3(3) . . ? C4A Ru1A Cl1A 166.1(3) . . ? C1A Ru1A Cl1A 102.1(3) . . ? C5A Ru1A Cl1A 132.6(3) . . ? Cl2A Ru1A Cl1A 88.89(10) . . ? C2A Ru1A Cl1A 137.6(3) . 3_565 ? C3A Ru1A Cl1A 142.6(2) . 3_565 ? C4A Ru1A Cl1A 103.5(3) . 3_565 ? C1A Ru1A Cl1A 99.0(3) . 3_565 ? C5A Ru1A Cl1A 84.8(2) . 3_565 ? Cl2A Ru1A Cl1A 93.95(10) . 3_565 ? Cl1A Ru1A Cl1A 81.99(9) . 3_565 ? Ru1A Cl1A Ru1A 98.01(9) . 3_565 ? C5A O1A C19A 115.9(8) . . ? C5A C1A C2A 108.6(9) . . ? C5A C1A Ru1A 76.9(6) . . ? C2A C1A Ru1A 67.8(6) . . ? C5A C1A H1A 125.7 . . ? C2A C1A H1A 125.7 . . ? Ru1A C1A H1A 121.2 . . ? C1A C2A C3A 107.0(8) . . ? C1A C2A C6A 119.6(9) . . ? C3A C2A C6A 133.1(8) . . ? C1A C2A Ru1A 73.4(6) . . ? C3A C2A Ru1A 70.1(5) . . ? C6A C2A Ru1A 126.9(7) . . ? C4A C3A C10A 127.2(9) . . ? C4A C3A C2A 106.9(8) . . ? C10A C3A C2A 125.8(8) . . ? C4A C3A Ru1A 72.3(5) . . ? C10A C3A Ru1A 121.7(6) . . ? C2A C3A Ru1A 68.6(5) . . ? C3A C4A C5A 106.2(8) . . ? C3A C4A C15A 134.0(9) . . ? C5A C4A C15A 119.1(9) . . ? C3A C4A Ru1A 68.5(5) . . ? C5A C4A Ru1A 76.0(5) . . ? C15A C4A Ru1A 128.0(7) . . ? O1A C5A C1A 126.7(9) . . ? O1A C5A C4A 122.3(9) . . ? C1A C5A C4A 110.4(8) . . ? O1A C5A Ru1A 126.4(7) . . ? C1A C5A Ru1A 67.1(5) . . ? C4A C5A Ru1A 66.5(5) . . ? C8A C6A C7A 107.7(9) . . ? C8A C6A C2A 113.4(8) . . ? C7A C6A C2A 112.3(8) . . ? C8A C6A C9A 110.9(9) . . ? C7A C6A C9A 106.9(8) . . ? C2A C6A C9A 105.4(9) . . ? C6A C7A H7A1 109.5 . . ? C6A C7A H7A2 109.5 . . ? H7A1 C7A H7A2 109.5 . . ? C6A C7A H7A3 109.5 . . ? H7A1 C7A H7A3 109.5 . . ? H7A2 C7A H7A3 109.5 . . ? C6A C8A H8A1 109.5 . . ? C6A C8A H8A2 109.5 . . ? H8A1 C8A H8A2 109.5 . . ? C6A C8A H8A3 109.5 . . ? H8A1 C8A H8A3 109.5 . . ? H8A2 C8A H8A3 109.5 . . ? C6A C9A H9A1 109.5 . . ? C6A C9A H9A2 109.5 . . ? H9A1 C9A H9A2 109.5 . . ? C6A C9A H9A3 109.5 . . ? H9A1 C9A H9A3 109.5 . . ? H9A2 C9A H9A3 109.5 . . ? C3A C10A C11A 120.2(7) . . ? C3A C10A H10A 107.3 . . ? C11A C10A H10A 107.3 . . ? C3A C10A H10B 107.3 . . ? C11A C10A H10B 107.3 . . ? H10A C10A H10B 106.9 . . ? C13A C11A C14A 109.2(10) . . ? C13A C11A C12A 112.1(11) . . ? C14A C11A C12A 107.5(9) . . ? C13A C11A C10A 111.7(9) . . ? C14A C11A C10A 106.7(8) . . ? C12A C11A C10A 109.5(10) . . ? C11A C12A H12A 109.5 . . ? C11A C12A H12B 109.5 . . ? H12A C12A H12B 109.5 . . ? C11A C12A H12C 109.5 . . ? H12A C12A H12C 109.5 . . ? H12B C12A H12C 109.5 . . ? C11A C13A H13A 109.5 . . ? C11A C13A H13B 109.5 . . ? H13A C13A H13B 109.5 . . ? C11A C13A H13C 109.5 . . ? H13A C13A H13C 109.5 . . ? H13B C13A H13C 109.5 . . ? C11A C14A H14A 109.5 . . ? C11A C14A H14B 109.5 . . ? H14A C14A H14B 109.5 . . ? C11A C14A H14C 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? C17A C15A C4A 110.8(10) . . ? C17A C15A C18A 112.3(9) . . ? C4A C15A C18A 109.8(8) . . ? C17A C15A C16A 107.5(9) . . ? C4A C15A C16A 113.2(9) . . ? C18A C15A C16A 103.1(9) . . ? C15A C16A H16A 109.5 . . ? C15A C16A H16B 109.5 . . ? H16A C16A H16B 109.5 . . ? C15A C16A H16C 109.5 . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? C15A C17A H17A 109.5 . . ? C15A C17A H17B 109.5 . . ? H17A C17A H17B 109.5 . . ? C15A C17A H17C 109.5 . . ? H17A C17A H17C 109.5 . . ? H17B C17A H17C 109.5 . . ? C15A C18A H18A 109.5 . . ? C15A C18A H18B 109.5 . . ? H18A C18A H18B 109.5 . . ? C15A C18A H18C 109.5 . . ? H18A C18A H18C 109.5 . . ? H18B C18A H18C 109.5 . . ? O1A C19A H19A 109.5 . . ? O1A C19A H19B 109.5 . . ? H19A C19A H19B 109.5 . . ? O1A C19A H19C 109.5 . . ? H19A C19A H19C 109.5 . . ? H19B C19A H19C 109.5 . . ? C2B Ru1B C3B 40.7(3) . . ? C2B Ru1B C4B 67.6(4) . . ? C3B Ru1B C4B 39.5(3) . . ? C2B Ru1B C1B 39.5(3) . . ? C3B Ru1B C1B 64.9(3) . . ? C4B Ru1B C1B 64.1(3) . . ? C2B Ru1B C5B 62.7(3) . . ? C3B Ru1B C5B 62.2(3) . . ? C4B Ru1B C5B 37.6(3) . . ? C1B Ru1B C5B 35.1(3) . . ? C2B Ru1B Cl2B 123.2(3) . . ? C3B Ru1B Cl2B 97.8(3) . . ? C4B Ru1B Cl2B 106.8(3) . . ? C1B Ru1B Cl2B 161.7(3) . . ? C5B Ru1B Cl2B 142.8(2) . . ? C2B Ru1B Cl1B 100.5(3) . . ? C3B Ru1B Cl1B 135.6(3) . . ? C4B Ru1B Cl1B 164.3(3) . . ? C1B Ru1B Cl1B 100.2(3) . . ? C5B Ru1B Cl1B 128.5(2) . . ? Cl2B Ru1B Cl1B 88.17(11) . . ? C2B Ru1B Cl1B 141.1(3) . 3_666 ? C3B Ru1B Cl1B 141.9(3) . 3_666 ? C4B Ru1B Cl1B 102.5(3) . 3_666 ? C1B Ru1B Cl1B 101.8(3) . 3_666 ? C5B Ru1B Cl1B 86.2(2) . 3_666 ? Cl2B Ru1B Cl1B 95.68(11) . 3_666 ? Cl1B Ru1B Cl1B 80.20(9) . 3_666 ? Ru1B Cl1B Ru1B 99.80(9) . 3_666 ? C5B O1B C19B 114.0(7) . . ? C5B C1B C2B 109.3(8) . . ? C5B C1B Ru1B 76.2(5) . . ? C2B C1B Ru1B 66.9(5) . . ? C5B C1B H1B 125.3 . . ? C2B C1B H1B 125.3 . . ? Ru1B C1B H1B 123.1 . . ? C1B C2B C3B 104.9(8) . . ? C1B C2B C6B 122.2(8) . . ? C3B C2B C6B 132.5(8) . . ? C1B C2B Ru1B 73.7(5) . . ? C3B C2B Ru1B 70.6(5) . . ? C6B C2B Ru1B 125.5(7) . . ? C4B C3B C2B 108.6(8) . . ? C4B C3B C10B 128.3(8) . . ? C2B C3B C10B 123.1(8) . . ? C4B C3B Ru1B 71.6(5) . . ? C2B C3B Ru1B 68.7(5) . . ? C10B C3B Ru1B 125.2(6) . . ? C5B C4B C3B 104.5(8) . . ? C5B C4B C15B 122.7(8) . . ? C3B C4B C15B 132.0(8) . . ? C5B C4B Ru1B 75.8(6) . . ? C3B C4B Ru1B 69.0(5) . . ? C15B C4B Ru1B 127.5(6) . . ? O1B C5B C1B 128.0(8) . . ? O1B C5B C4B 120.2(8) . . ? C1B C5B C4B 111.7(8) . . ? O1B C5B Ru1B 130.5(6) . . ? C1B C5B Ru1B 68.7(5) . . ? C4B C5B Ru1B 66.5(5) . . ? C8B C6B C2B 113.7(8) . . ? C8B C6B C9B 109.3(7) . . ? C2B C6B C9B 109.1(8) . . ? C8B C6B C7B 109.2(8) . . ? C2B C6B C7B 109.0(7) . . ? C9B C6B C7B 106.3(8) . . ? C6B C7B H7B1 109.5 . . ? C6B C7B H7B2 109.5 . . ? H7B1 C7B H7B2 109.5 . . ? C6B C7B H7B3 109.5 . . ? H7B1 C7B H7B3 109.5 . . ? H7B2 C7B H7B3 109.5 . . ? C6B C8B H8B1 109.5 . . ? C6B C8B H8B2 109.5 . . ? H8B1 C8B H8B2 109.5 . . ? C6B C8B H8B3 109.5 . . ? H8B1 C8B H8B3 109.5 . . ? H8B2 C8B H8B3 109.5 . . ? C6B C9B H9B1 109.5 . . ? C6B C9B H9B2 109.5 . . ? H9B1 C9B H9B2 109.5 . . ? C6B C9B H9B3 109.5 . . ? H9B1 C9B H9B3 109.5 . . ? H9B2 C9B H9B3 109.5 . . ? C3B C10B C11B 119.1(7) . . ? C3B C10B H10C 107.5 . . ? C11B C10B H10C 107.5 . . ? C3B C10B H10D 107.5 . . ? C11B C10B H10D 107.5 . . ? H10C C10B H10D 107.0 . . ? C14B C11B C13B 106.7(8) . . ? C14B C11B C12B 108.7(8) . . ? C13B C11B C12B 106.4(7) . . ? C14B C11B C10B 113.9(7) . . ? C13B C11B C10B 112.1(8) . . ? C12B C11B C10B 108.7(8) . . ? C11B C12B H12D 109.5 . . ? C11B C12B H12E 109.5 . . ? H12D C12B H12E 109.5 . . ? C11B C12B H12F 109.5 . . ? H12D C12B H12F 109.5 . . ? H12E C12B H12F 109.5 . . ? C11B C13B H13D 109.5 . . ? C11B C13B H13E 109.5 . . ? H13D C13B H13E 109.5 . . ? C11B C13B H13F 109.5 . . ? H13D C13B H13F 109.5 . . ? H13E C13B H13F 109.5 . . ? C11B C14B H14D 109.5 . . ? C11B C14B H14E 109.5 . . ? H14D C14B H14E 109.5 . . ? C11B C14B H14F 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? C17B C15B C18B 108.4(8) . . ? C17B C15B C4B 108.8(8) . . ? C18B C15B C4B 112.9(8) . . ? C17B C15B C16B 109.8(8) . . ? C18B C15B C16B 105.6(7) . . ? C4B C15B C16B 111.3(7) . . ? C15B C16B H16D 109.5 . . ? C15B C16B H16E 109.5 . . ? H16D C16B H16E 109.5 . . ? C15B C16B H16F 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? C15B C17B H17D 109.5 . . ? C15B C17B H17E 109.5 . . ? H17D C17B H17E 109.5 . . ? C15B C17B H17F 109.5 . . ? H17D C17B H17F 109.5 . . ? H17E C17B H17F 109.5 . . ? C15B C18B H18D 109.5 . . ? C15B C18B H18E 109.5 . . ? H18D C18B H18E 109.5 . . ? C15B C18B H18F 109.5 . . ? H18D C18B H18F 109.5 . . ? H18E C18B H18F 109.5 . . ? O1B C19B H19D 109.5 . . ? O1B C19B H19E 109.5 . . ? H19D C19B H19E 109.5 . . ? O1B C19B H19F 109.5 . . ? H19D C19B H19F 109.5 . . ? H19E C19B H19F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2A Ru1A Cl1A Ru1A 137.1(3) . . . 3_565 ? C3A Ru1A Cl1A Ru1A 165.9(3) . . . 3_565 ? C4A Ru1A Cl1A Ru1A 114.5(11) . . . 3_565 ? C1A Ru1A Cl1A Ru1A 97.6(3) . . . 3_565 ? C5A Ru1A Cl1A Ru1A 75.4(3) . . . 3_565 ? Cl2A Ru1A Cl1A Ru1A -94.14(10) . . . 3_565 ? Cl1A Ru1A Cl1A Ru1A 0.0 3_565 . . 3_565 ? C2A Ru1A C1A C5A 116.7(8) . . . . ? C3A Ru1A C1A C5A 76.0(6) . . . . ? C4A Ru1A C1A C5A 32.7(5) . . . . ? Cl2A Ru1A C1A C5A 75.6(12) . . . . ? Cl1A Ru1A C1A C5A -151.7(5) . . . . ? Cl1A Ru1A C1A C5A -68.1(6) 3_565 . . . ? C3A Ru1A C1A C2A -40.7(5) . . . . ? C4A Ru1A C1A C2A -84.0(6) . . . . ? C5A Ru1A C1A C2A -116.7(8) . . . . ? Cl2A Ru1A C1A C2A -41.1(13) . . . . ? Cl1A Ru1A C1A C2A 91.6(5) . . . . ? Cl1A Ru1A C1A C2A 175.3(5) 3_565 . . . ? C5A C1A C2A C3A -4.2(11) . . . . ? Ru1A C1A C2A C3A 62.5(6) . . . . ? C5A C1A C2A C6A 169.9(8) . . . . ? Ru1A C1A C2A C6A -123.4(9) . . . . ? C5A C1A C2A Ru1A -66.7(7) . . . . ? C3A Ru1A C2A C1A 115.6(8) . . . . ? C4A Ru1A C2A C1A 77.8(6) . . . . ? C5A Ru1A C2A C1A 36.4(5) . . . . ? Cl2A Ru1A C2A C1A 166.7(5) . . . . ? Cl1A Ru1A C2A C1A -96.5(5) . . . . ? Cl1A Ru1A C2A C1A -7.0(8) 3_565 . . . ? C4A Ru1A C2A C3A -37.8(5) . . . . ? C1A Ru1A C2A C3A -115.6(8) . . . . ? C5A Ru1A C2A C3A -79.1(5) . . . . ? Cl2A Ru1A C2A C3A 51.1(6) . . . . ? Cl1A Ru1A C2A C3A 148.0(4) . . . . ? Cl1A Ru1A C2A C3A -122.5(5) 3_565 . . . ? C3A Ru1A C2A C6A -129.5(10) . . . . ? C4A Ru1A C2A C6A -167.3(9) . . . . ? C1A Ru1A C2A C6A 114.9(10) . . . . ? C5A Ru1A C2A C6A 151.3(9) . . . . ? Cl2A Ru1A C2A C6A -78.4(8) . . . . ? Cl1A Ru1A C2A C6A 18.5(8) . . . . ? Cl1A Ru1A C2A C6A 108.0(7) 3_565 . . . ? C1A C2A C3A C4A -2.1(10) . . . . ? C6A C2A C3A C4A -175.0(10) . . . . ? Ru1A C2A C3A C4A 62.6(6) . . . . ? C1A C2A C3A C10A -179.1(8) . . . . ? C6A C2A C3A C10A 8.0(16) . . . . ? Ru1A C2A C3A C10A -114.4(9) . . . . ? C1A C2A C3A Ru1A -64.7(7) . . . . ? C6A C2A C3A Ru1A 122.4(11) . . . . ? C2A Ru1A C3A C4A -116.9(7) . . . . ? C1A Ru1A C3A C4A -78.7(6) . . . . ? C5A Ru1A C3A C4A -38.7(5) . . . . ? Cl2A Ru1A C3A C4A 101.2(5) . . . . ? Cl1A Ru1A C3A C4A -162.7(4) . . . . ? Cl1A Ru1A C3A C4A -6.1(8) 3_565 . . . ? C2A Ru1A C3A C10A 119.8(10) . . . . ? C4A Ru1A C3A C10A -123.3(10) . . . . ? C1A Ru1A C3A C10A 158.0(9) . . . . ? C5A Ru1A C3A C10A -162.0(9) . . . . ? Cl2A Ru1A C3A C10A -22.1(8) . . . . ? Cl1A Ru1A C3A C10A 74.0(9) . . . . ? Cl1A Ru1A C3A C10A -129.4(7) 3_565 . . . ? C4A Ru1A C3A C2A 116.9(7) . . . . ? C1A Ru1A C3A C2A 38.2(5) . . . . ? C5A Ru1A C3A C2A 78.2(6) . . . . ? Cl2A Ru1A C3A C2A -141.9(5) . . . . ? Cl1A Ru1A C3A C2A -45.8(6) . . . . ? Cl1A Ru1A C3A C2A 110.8(5) 3_565 . . . ? C10A C3A C4A C5A -175.8(8) . . . . ? C2A C3A C4A C5A 7.2(10) . . . . ? Ru1A C3A C4A C5A 67.4(6) . . . . ? C10A C3A C4A C15A -5.8(16) . . . . ? C2A C3A C4A C15A 177.2(10) . . . . ? Ru1A C3A C4A C15A -122.6(11) . . . . ? C10A C3A C4A Ru1A 116.8(9) . . . . ? C2A C3A C4A Ru1A -60.2(6) . . . . ? C2A Ru1A C4A C3A 39.8(5) . . . . ? C1A Ru1A C4A C3A 82.5(6) . . . . ? C5A Ru1A C4A C3A 114.0(8) . . . . ? Cl2A Ru1A C4A C3A -86.4(5) . . . . ? Cl1A Ru1A C4A C3A 64.1(13) . . . . ? Cl1A Ru1A C4A C3A 176.2(5) 3_565 . . . ? C2A Ru1A C4A C5A -74.2(6) . . . . ? C3A Ru1A C4A C5A -114.0(8) . . . . ? C1A Ru1A C4A C5A -31.5(5) . . . . ? Cl2A Ru1A C4A C5A 159.6(5) . . . . ? Cl1A Ru1A C4A C5A -49.9(13) . . . . ? Cl1A Ru1A C4A C5A 62.2(5) 3_565 . . . ? C2A Ru1A C4A C15A 169.6(9) . . . . ? C3A Ru1A C4A C15A 129.8(11) . . . . ? C1A Ru1A C4A C15A -147.7(10) . . . . ? C5A Ru1A C4A C15A -116.2(11) . . . . ? Cl2A Ru1A C4A C15A 43.4(9) . . . . ? Cl1A Ru1A C4A C15A -166.1(7) . . . . ? Cl1A Ru1A C4A C15A -54.0(9) 3_565 . . . ? C19A O1A C5A C1A 0.4(14) . . . . ? C19A O1A C5A C4A 170.5(9) . . . . ? C19A O1A C5A Ru1A 87.4(11) . . . . ? C2A C1A C5A O1A -179.9(9) . . . . ? Ru1A C1A C5A O1A 119.3(10) . . . . ? C2A C1A C5A C4A 9.0(11) . . . . ? Ru1A C1A C5A C4A -51.8(7) . . . . ? C2A C1A C5A Ru1A 60.8(7) . . . . ? C3A C4A C5A O1A 178.3(8) . . . . ? C15A C4A C5A O1A 6.5(14) . . . . ? Ru1A C4A C5A O1A -119.5(9) . . . . ? C3A C4A C5A C1A -10.2(11) . . . . ? C15A C4A C5A C1A 178.0(8) . . . . ? Ru1A C4A C5A C1A 52.1(7) . . . . ? C3A C4A C5A Ru1A -62.3(6) . . . . ? C15A C4A C5A Ru1A 125.9(8) . . . . ? C2A Ru1A C5A O1A -158.8(10) . . . . ? C3A Ru1A C5A O1A 154.3(10) . . . . ? C4A Ru1A C5A O1A 113.7(11) . . . . ? C1A Ru1A C5A O1A -119.6(11) . . . . ? Cl2A Ru1A C5A O1A 83.7(9) . . . . ? Cl1A Ru1A C5A O1A -80.7(9) . . . . ? Cl1A Ru1A C5A O1A -6.5(8) 3_565 . . . ? C2A Ru1A C5A C1A -39.2(6) . . . . ? C3A Ru1A C5A C1A -86.1(6) . . . . ? C4A Ru1A C5A C1A -126.6(8) . . . . ? Cl2A Ru1A C5A C1A -156.7(5) . . . . ? Cl1A Ru1A C5A C1A 38.9(7) . . . . ? Cl1A Ru1A C5A C1A 113.1(6) 3_565 . . . ? C2A Ru1A C5A C4A 87.4(6) . . . . ? C3A Ru1A C5A C4A 40.5(5) . . . . ? C1A Ru1A C5A C4A 126.6(8) . . . . ? Cl2A Ru1A C5A C4A -30.1(7) . . . . ? Cl1A Ru1A C5A C4A 165.6(4) . . . . ? Cl1A Ru1A C5A C4A -120.3(5) 3_565 . . . ? C1A C2A C6A C8A 147.2(9) . . . . ? C3A C2A C6A C8A -40.5(15) . . . . ? Ru1A C2A C6A C8A 56.3(11) . . . . ? C1A C2A C6A C7A 24.8(13) . . . . ? C3A C2A C6A C7A -163.0(10) . . . . ? Ru1A C2A C6A C7A -66.1(11) . . . . ? C1A C2A C6A C9A -91.3(11) . . . . ? C3A C2A C6A C9A 81.0(13) . . . . ? Ru1A C2A C6A C9A 177.8(7) . . . . ? C4A C3A C10A C11A 92.5(12) . . . . ? C2A C3A C10A C11A -91.1(12) . . . . ? Ru1A C3A C10A C11A -176.3(7) . . . . ? C3A C10A C11A C13A -18.9(15) . . . . ? C3A C10A C11A C14A -138.1(10) . . . . ? C3A C10A C11A C12A 105.9(11) . . . . ? C3A C4A C15A C17A -108.0(12) . . . . ? C5A C4A C15A C17A 61.0(12) . . . . ? Ru1A C4A C15A C17A 155.8(8) . . . . ? C3A C4A C15A C18A 127.3(11) . . . . ? C5A C4A C15A C18A -63.6(12) . . . . ? Ru1A C4A C15A C18A 31.2(12) . . . . ? C3A C4A C15A C16A 12.8(15) . . . . ? C5A C4A C15A C16A -178.2(9) . . . . ? Ru1A C4A C15A C16A -83.4(11) . . . . ? C2B Ru1B Cl1B Ru1B 140.5(3) . . . 3_666 ? C3B Ru1B Cl1B Ru1B 164.7(3) . . . 3_666 ? C4B Ru1B Cl1B Ru1B 101.2(9) . . . 3_666 ? C1B Ru1B Cl1B Ru1B 100.3(3) . . . 3_666 ? C5B Ru1B Cl1B Ru1B 77.0(3) . . . 3_666 ? Cl2B Ru1B Cl1B Ru1B -96.08(12) . . . 3_666 ? Cl1B Ru1B Cl1B Ru1B 0.0 3_666 . . 3_666 ? C2B Ru1B C1B C5B 118.4(8) . . . . ? C3B Ru1B C1B C5B 76.7(6) . . . . ? C4B Ru1B C1B C5B 32.8(5) . . . . ? Cl2B Ru1B C1B C5B 96.4(9) . . . . ? Cl1B Ru1B C1B C5B -147.5(5) . . . . ? Cl1B Ru1B C1B C5B -65.5(5) 3_666 . . . ? C3B Ru1B C1B C2B -41.6(5) . . . . ? C4B Ru1B C1B C2B -85.6(6) . . . . ? C5B Ru1B C1B C2B -118.4(8) . . . . ? Cl2B Ru1B C1B C2B -22.0(11) . . . . ? Cl1B Ru1B C1B C2B 94.2(5) . . . . ? Cl1B Ru1B C1B C2B 176.2(5) 3_666 . . . ? C5B C1B C2B C3B -0.7(10) . . . . ? Ru1B C1B C2B C3B 64.2(6) . . . . ? C5B C1B C2B C6B 173.0(8) . . . . ? Ru1B C1B C2B C6B -122.1(9) . . . . ? C5B C1B C2B Ru1B -64.9(7) . . . . ? C3B Ru1B C2B C1B 112.8(7) . . . . ? C4B Ru1B C2B C1B 76.0(6) . . . . ? C5B Ru1B C2B C1B 34.7(5) . . . . ? Cl2B Ru1B C2B C1B 171.9(4) . . . . ? Cl1B Ru1B C2B C1B -93.4(5) . . . . ? Cl1B Ru1B C2B C1B -6.0(8) 3_666 . . . ? C4B Ru1B C2B C3B -36.8(5) . . . . ? C1B Ru1B C2B C3B -112.8(7) . . . . ? C5B Ru1B C2B C3B -78.1(5) . . . . ? Cl2B Ru1B C2B C3B 59.1(6) . . . . ? Cl1B Ru1B C2B C3B 153.9(5) . . . . ? Cl1B Ru1B C2B C3B -118.7(5) 3_666 . . . ? C3B Ru1B C2B C6B -129.0(10) . . . . ? C4B Ru1B C2B C6B -165.8(9) . . . . ? C1B Ru1B C2B C6B 118.2(10) . . . . ? C5B Ru1B C2B C6B 152.9(9) . . . . ? Cl2B Ru1B C2B C6B -69.9(8) . . . . ? Cl1B Ru1B C2B C6B 24.9(8) . . . . ? Cl1B Ru1B C2B C6B 112.3(7) 3_666 . . . ? C1B C2B C3B C4B -5.6(10) . . . . ? C6B C2B C3B C4B -178.5(9) . . . . ? Ru1B C2B C3B C4B 60.7(7) . . . . ? C1B C2B C3B C10B 174.8(8) . . . . ? C6B C2B C3B C10B 2.0(15) . . . . ? Ru1B C2B C3B C10B -118.9(8) . . . . ? C1B C2B C3B Ru1B -66.3(6) . . . . ? C6B C2B C3B Ru1B 120.9(11) . . . . ? C2B Ru1B C3B C4B -119.4(7) . . . . ? C1B Ru1B C3B C4B -79.1(6) . . . . ? C5B Ru1B C3B C4B -39.8(5) . . . . ? Cl2B Ru1B C3B C4B 107.0(5) . . . . ? Cl1B Ru1B C3B C4B -157.6(4) . . . . ? Cl1B Ru1B C3B C4B -2.6(7) 3_666 . . . ? C4B Ru1B C3B C2B 119.4(7) . . . . ? C1B Ru1B C3B C2B 40.3(5) . . . . ? C5B Ru1B C3B C2B 79.6(6) . . . . ? Cl2B Ru1B C3B C2B -133.5(5) . . . . ? Cl1B Ru1B C3B C2B -38.2(6) . . . . ? Cl1B Ru1B C3B C2B 116.9(5) 3_666 . . . ? C2B Ru1B C3B C10B 116.2(10) . . . . ? C4B Ru1B C3B C10B -124.4(10) . . . . ? C1B Ru1B C3B C10B 156.6(9) . . . . ? C5B Ru1B C3B C10B -164.2(9) . . . . ? Cl2B Ru1B C3B C10B -17.3(8) . . . . ? Cl1B Ru1B C3B C10B 78.0(8) . . . . ? Cl1B Ru1B C3B C10B -126.9(7) 3_666 . . . ? C2B C3B C4B C5B 9.4(10) . . . . ? C10B C3B C4B C5B -171.0(9) . . . . ? Ru1B C3B C4B C5B 68.3(7) . . . . ? C2B C3B C4B C15B 179.0(9) . . . . ? C10B C3B C4B C15B -1.4(17) . . . . ? Ru1B C3B C4B C15B -122.1(10) . . . . ? C2B C3B C4B Ru1B -58.9(6) . . . . ? C10B C3B C4B Ru1B 120.7(9) . . . . ? C2B Ru1B C4B C5B -74.0(5) . . . . ? C3B Ru1B C4B C5B -111.9(7) . . . . ? C1B Ru1B C4B C5B -30.7(5) . . . . ? Cl2B Ru1B C4B C5B 166.4(4) . . . . ? Cl1B Ru1B C4B C5B -31.7(12) . . . . ? Cl1B Ru1B C4B C5B 66.5(5) 3_666 . . . ? C2B Ru1B C4B C3B 37.9(5) . . . . ? C1B Ru1B C4B C3B 81.2(6) . . . . ? C5B Ru1B C4B C3B 111.9(7) . . . . ? Cl2B Ru1B C4B C3B -81.7(5) . . . . ? Cl1B Ru1B C4B C3B 80.2(11) . . . . ? Cl1B Ru1B C4B C3B 178.4(5) 3_666 . . . ? C2B Ru1B C4B C15B 165.5(9) . . . . ? C3B Ru1B C4B C15B 127.5(10) . . . . ? C1B Ru1B C4B C15B -151.3(9) . . . . ? C5B Ru1B C4B C15B -120.6(10) . . . . ? Cl2B Ru1B C4B C15B 45.8(8) . . . . ? Cl1B Ru1B C4B C15B -152.3(7) . . . . ? Cl1B Ru1B C4B C15B -54.1(8) 3_666 . . . ? C19B O1B C5B C1B -4.6(14) . . . . ? C19B O1B C5B C4B 172.7(9) . . . . ? C19B O1B C5B Ru1B 88.9(10) . . . . ? C2B C1B C5B O1B -175.5(9) . . . . ? Ru1B C1B C5B O1B 125.4(10) . . . . ? C2B C1B C5B C4B 7.0(11) . . . . ? Ru1B C1B C5B C4B -52.0(7) . . . . ? C2B C1B C5B Ru1B 59.0(6) . . . . ? C3B C4B C5B O1B 172.1(8) . . . . ? C15B C4B C5B O1B 1.2(14) . . . . ? Ru1B C4B C5B O1B -124.5(8) . . . . ? C3B C4B C5B C1B -10.2(11) . . . . ? C15B C4B C5B C1B 178.9(8) . . . . ? Ru1B C4B C5B C1B 53.2(7) . . . . ? C3B C4B C5B Ru1B -63.4(6) . . . . ? C15B C4B C5B Ru1B 125.7(9) . . . . ? C2B Ru1B C5B O1B -161.4(9) . . . . ? C3B Ru1B C5B O1B 152.4(9) . . . . ? C4B Ru1B C5B O1B 110.6(10) . . . . ? C1B Ru1B C5B O1B -122.4(11) . . . . ? Cl2B Ru1B C5B O1B 88.7(8) . . . . ? Cl1B Ru1B C5B O1B -79.9(8) . . . . ? Cl1B Ru1B C5B O1B -5.6(8) 3_666 . . . ? C2B Ru1B C5B C1B -39.0(6) . . . . ? C3B Ru1B C5B C1B -85.2(6) . . . . ? C4B Ru1B C5B C1B -127.0(8) . . . . ? Cl2B Ru1B C5B C1B -148.9(5) . . . . ? Cl1B Ru1B C5B C1B 42.5(6) . . . . ? Cl1B Ru1B C5B C1B 116.8(5) 3_666 . . . ? C2B Ru1B C5B C4B 88.0(6) . . . . ? C3B Ru1B C5B C4B 41.8(5) . . . . ? C1B Ru1B C5B C4B 127.0(8) . . . . ? Cl2B Ru1B C5B C4B -21.9(7) . . . . ? Cl1B Ru1B C5B C4B 169.5(4) . . . . ? Cl1B Ru1B C5B C4B -116.2(5) 3_666 . . . ? C1B C2B C6B C8B 138.2(9) . . . . ? C3B C2B C6B C8B -49.9(14) . . . . ? Ru1B C2B C6B C8B 45.9(11) . . . . ? C1B C2B C6B C9B -99.5(10) . . . . ? C3B C2B C6B C9B 72.3(13) . . . . ? Ru1B C2B C6B C9B 168.1(7) . . . . ? C1B C2B C6B C7B 16.1(12) . . . . ? C3B C2B C6B C7B -172.1(10) . . . . ? Ru1B C2B C6B C7B -76.2(10) . . . . ? C4B C3B C10B C11B 84.8(12) . . . . ? C2B C3B C10B C11B -95.7(11) . . . . ? Ru1B C3B C10B C11B 178.4(6) . . . . ? C3B C10B C11B C14B 8.9(12) . . . . ? C3B C10B C11B C13B -112.4(9) . . . . ? C3B C10B C11B C12B 130.3(8) . . . . ? C5B C4B C15B C17B 78.2(11) . . . . ? C3B C4B C15B C17B -89.8(12) . . . . ? Ru1B C4B C15B C17B 175.4(7) . . . . ? C5B C4B C15B C18B -42.2(12) . . . . ? C3B C4B C15B C18B 149.8(10) . . . . ? Ru1B C4B C15B C18B 55.0(11) . . . . ? C5B C4B C15B C16B -160.7(9) . . . . ? C3B C4B C15B C16B 31.3(14) . . . . ? Ru1B C4B C15B C16B -63.5(10) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.199 _refine_diff_density_min -0.987 _refine_diff_density_rms 0.140 #===END data_complex_7 _database_code_depnum_ccdc_archive 'CCDC 631864' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C37 H48 Cl O P Ru' _chemical_formula_sum 'C37 H48 Cl O P Ru' _chemical_formula_weight 676.24 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' _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 17.879(3) _cell_length_b 9.4034(7) _cell_length_c 20.2160(16) _cell_angle_alpha 90.00 _cell_angle_beta 92.158(8) _cell_angle_gamma 90.00 _cell_volume 3396.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 81 _cell_measurement_theta_min 3.251 _cell_measurement_theta_max 20.058 _exptl_crystal_description prismatic _exptl_crystal_colour purple _exptl_crystal_size_max 0.61 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.323 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1416 _exptl_absorpt_coefficient_mu 0.614 _exptl_absorpt_correction_type 'multi-scan, SADABS' _exptl_absorpt_correction_T_min 0.5743 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 APEX II CCD' _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 60255 _diffrn_reflns_av_R_equivalents 0.0744 _diffrn_reflns_av_sigmaI/netI 0.0363 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.10 _diffrn_reflns_theta_max 25.03 _reflns_number_total 5984 _reflns_number_gt 4848 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)' _computing_data_reduction 'EvalCCD (Duisenberg & Schreurs, 1990-2000)' _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^)+(0.0237P)^2^+5.7059P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5984 _refine_ls_number_parameters 370 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0534 _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.0814 _refine_ls_wR_factor_gt 0.0730 _refine_ls_goodness_of_fit_ref 1.123 _refine_ls_restrained_S_all 1.123 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.248077(13) 0.20212(3) 0.141764(12) 0.01400(8) Uani 1 1 d . . . Cl1 Cl 0.18412(4) -0.01598(8) 0.15586(4) 0.01909(17) Uani 1 1 d . . . P1 P 0.14626(4) 0.30473(9) 0.07947(4) 0.01410(17) Uani 1 1 d . . . O1 O 0.38349(13) 0.3316(2) 0.05466(11) 0.0241(5) Uani 1 1 d . . . C1 C 0.31927(16) 0.3875(3) 0.15845(15) 0.0180(7) Uani 1 1 d . . . H1 H 0.3055 0.4835 0.1498 0.022 Uiso 1 1 calc R . . C2 C 0.35491(16) 0.2956(4) 0.11435(15) 0.0188(7) Uani 1 1 d . . . C3 C 0.36555(16) 0.1559(3) 0.14354(15) 0.0166(7) Uani 1 1 d . . . C4 C 0.34148(16) 0.1679(3) 0.21220(14) 0.0153(7) Uani 1 1 d . . . C5 C 0.30725(16) 0.3108(4) 0.21902(14) 0.0168(7) Uani 1 1 d . . . C6 C 0.37873(19) 0.4799(4) 0.03757(17) 0.0269(8) Uani 1 1 d . . . H6A H 0.3261 0.5071 0.0310 0.040 Uiso 1 1 calc R . . H6B H 0.4051 0.4967 -0.0034 0.040 Uiso 1 1 calc R . . H6C H 0.4018 0.5369 0.0734 0.040 Uiso 1 1 calc R . . C7 C 0.39836(17) 0.0313(4) 0.10338(15) 0.0196(7) Uani 1 1 d . . . C8 C 0.35664(18) 0.0234(4) 0.03447(16) 0.0236(7) Uani 1 1 d . . . H8A H 0.3035 0.0039 0.0404 0.035 Uiso 1 1 calc R . . H8B H 0.3783 -0.0529 0.0082 0.035 Uiso 1 1 calc R . . H8C H 0.3619 0.1143 0.0114 0.035 Uiso 1 1 calc R . . C9 C 0.48211(17) 0.0609(4) 0.09237(16) 0.0241(8) Uani 1 1 d . . . H9A H 0.4870 0.1491 0.0670 0.036 Uiso 1 1 calc R . . H9B H 0.5034 -0.0182 0.0678 0.036 Uiso 1 1 calc R . . H9C H 0.5089 0.0707 0.1353 0.036 Uiso 1 1 calc R . . C10 C 0.38945(19) -0.1180(4) 0.13391(17) 0.0264(8) Uani 1 1 d . . . H10A H 0.4190 -0.1237 0.1756 0.040 Uiso 1 1 calc R . . H10B H 0.4071 -0.1900 0.1031 0.040 Uiso 1 1 calc R . . H10C H 0.3366 -0.1351 0.1424 0.040 Uiso 1 1 calc R . . C11 C 0.34582(17) 0.0499(4) 0.26410(15) 0.0192(7) Uani 1 1 d . . . H11A H 0.3390 -0.0418 0.2406 0.023 Uiso 1 1 calc R . . H11B H 0.3026 0.0616 0.2928 0.023 Uiso 1 1 calc R . . C12 C 0.41822(18) 0.0369(4) 0.31051(16) 0.0231(7) Uani 1 1 d . . . C13 C 0.49060(19) 0.0478(5) 0.27294(18) 0.0392(10) Uani 1 1 d . . . H13A H 0.4912 0.1379 0.2486 0.059 Uiso 1 1 calc R . . H13B H 0.4934 -0.0316 0.2417 0.059 Uiso 1 1 calc R . . H13C H 0.5336 0.0441 0.3044 0.059 Uiso 1 1 calc R . . C14 C 0.4214(2) 0.1510(4) 0.36455(18) 0.0350(9) Uani 1 1 d . . . H14A H 0.3749 0.1490 0.3887 0.053 Uiso 1 1 calc R . . H14B H 0.4273 0.2447 0.3443 0.053 Uiso 1 1 calc R . . H14C H 0.4639 0.1323 0.3953 0.053 Uiso 1 1 calc R . . C15 C 0.4144(2) -0.1094(4) 0.34400(18) 0.0338(9) Uani 1 1 d . . . H15A H 0.4586 -0.1226 0.3735 0.051 Uiso 1 1 calc R . . H15B H 0.4130 -0.1840 0.3101 0.051 Uiso 1 1 calc R . . H15C H 0.3691 -0.1150 0.3697 0.051 Uiso 1 1 calc R . . C16 C 0.26931(18) 0.3866(4) 0.27673(15) 0.0218(7) Uani 1 1 d . . . C17 C 0.3273(2) 0.4758(4) 0.31775(18) 0.0318(9) Uani 1 1 d . . . H17A H 0.3635 0.4121 0.3400 0.048 Uiso 1 1 calc R . . H17B H 0.3015 0.5316 0.3509 0.048 Uiso 1 1 calc R . . H17C H 0.3534 0.5401 0.2883 0.048 Uiso 1 1 calc R . . C18 C 0.2285(2) 0.2831(4) 0.32252(17) 0.0309(8) Uani 1 1 d . . . H18A H 0.1970 0.2184 0.2956 0.046 Uiso 1 1 calc R . . H18B H 0.1972 0.3373 0.3523 0.046 Uiso 1 1 calc R . . H18C H 0.2655 0.2279 0.3487 0.046 Uiso 1 1 calc R . . C19 C 0.20981(18) 0.4933(4) 0.24951(16) 0.0241(7) Uani 1 1 d . . . H19A H 0.2343 0.5674 0.2240 0.036 Uiso 1 1 calc R . . H19B H 0.1843 0.5369 0.2865 0.036 Uiso 1 1 calc R . . H19C H 0.1732 0.4430 0.2208 0.036 Uiso 1 1 calc R . . C20 C 0.06768(16) 0.3596(3) 0.13038(15) 0.0163(7) Uani 1 1 d . . . C21 C 0.04804(17) 0.2710(3) 0.18281(15) 0.0189(7) Uani 1 1 d . . . H21 H 0.0766 0.1878 0.1924 0.023 Uiso 1 1 calc R . . C22 C -0.01283(18) 0.3039(4) 0.22090(16) 0.0250(7) Uani 1 1 d . . . H22 H -0.0263 0.2422 0.2557 0.030 Uiso 1 1 calc R . . C23 C -0.05420(18) 0.4275(4) 0.20805(16) 0.0248(8) Uani 1 1 d . . . H23 H -0.0954 0.4508 0.2343 0.030 Uiso 1 1 calc R . . C24 C -0.03468(18) 0.5159(4) 0.15659(16) 0.0243(8) Uani 1 1 d . . . H24 H -0.0627 0.6000 0.1477 0.029 Uiso 1 1 calc R . . C25 C 0.02552(17) 0.4827(4) 0.11778(15) 0.0199(7) Uani 1 1 d . . . H25 H 0.0381 0.5440 0.0825 0.024 Uiso 1 1 calc R . . C26 C 0.09829(16) 0.1972(3) 0.01431(14) 0.0147(6) Uani 1 1 d . . . C27 C 0.02487(17) 0.2264(3) -0.00743(16) 0.0198(7) Uani 1 1 d . . . H27 H -0.0027 0.2985 0.0138 0.024 Uiso 1 1 calc R . . C28 C -0.00818(18) 0.1508(4) -0.05990(16) 0.0219(7) Uani 1 1 d . . . H28 H -0.0580 0.1720 -0.0745 0.026 Uiso 1 1 calc R . . C29 C 0.03120(18) 0.0447(3) -0.09097(15) 0.0210(7) Uani 1 1 d . . . H29 H 0.0087 -0.0055 -0.1273 0.025 Uiso 1 1 calc R . . C30 C 0.10390(18) 0.0118(4) -0.06874(15) 0.0220(7) Uani 1 1 d . . . H30 H 0.1307 -0.0623 -0.0893 0.026 Uiso 1 1 calc R . . C31 C 0.13712(17) 0.0883(3) -0.01612(15) 0.0187(7) Uani 1 1 d . . . H31 H 0.1867 0.0659 -0.0010 0.022 Uiso 1 1 calc R . . C32 C 0.17092(16) 0.4647(3) 0.03261(15) 0.0168(7) Uani 1 1 d . . . C33 C 0.18432(17) 0.4559(4) -0.03506(15) 0.0206(7) Uani 1 1 d . . . H33 H 0.1754 0.3687 -0.0577 0.025 Uiso 1 1 calc R . . C34 C 0.21047(18) 0.5726(4) -0.06975(16) 0.0232(7) Uani 1 1 d . . . H34 H 0.2195 0.5643 -0.1156 0.028 Uiso 1 1 calc R . . C35 C 0.22341(17) 0.7010(4) -0.03747(16) 0.0234(7) Uani 1 1 d . . . H35 H 0.2417 0.7806 -0.0609 0.028 Uiso 1 1 calc R . . C36 C 0.20924(17) 0.7119(4) 0.02986(16) 0.0236(7) Uani 1 1 d . . . H36 H 0.2170 0.8002 0.0519 0.028 Uiso 1 1 calc R . . C37 C 0.18396(17) 0.5958(3) 0.06502(15) 0.0189(7) Uani 1 1 d . . . H37 H 0.1754 0.6046 0.1109 0.023 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 0.01321(13) 0.01040(13) 0.01829(13) 0.00036(11) -0.00071(9) -0.00026(11) Cl1 0.0190(4) 0.0123(4) 0.0260(4) 0.0001(3) 0.0015(3) -0.0027(3) P1 0.0137(4) 0.0103(4) 0.0182(4) 0.0001(3) -0.0003(3) -0.0007(3) O1 0.0305(13) 0.0173(13) 0.0250(12) 0.0028(10) 0.0063(10) -0.0004(10) C1 0.0131(15) 0.0122(17) 0.0282(17) -0.0012(14) -0.0057(12) -0.0034(13) C2 0.0141(15) 0.0193(17) 0.0229(16) 0.0041(14) -0.0002(12) -0.0043(14) C3 0.0093(14) 0.0200(18) 0.0205(16) -0.0024(13) -0.0007(12) -0.0007(13) C4 0.0090(14) 0.0182(18) 0.0184(15) -0.0005(12) -0.0029(11) -0.0013(12) C5 0.0149(15) 0.0173(17) 0.0179(15) -0.0011(13) -0.0028(12) -0.0020(13) C6 0.0280(18) 0.025(2) 0.0274(18) 0.0088(15) 0.0007(14) -0.0039(16) C7 0.0147(15) 0.0178(18) 0.0264(17) -0.0022(14) 0.0014(13) 0.0002(13) C8 0.0207(17) 0.0207(19) 0.0294(18) -0.0078(15) 0.0016(14) 0.0012(14) C9 0.0188(17) 0.027(2) 0.0260(17) -0.0056(15) -0.0002(13) 0.0019(15) C10 0.0270(18) 0.0173(19) 0.0350(19) -0.0028(15) 0.0029(15) 0.0049(15) C11 0.0171(16) 0.0191(18) 0.0213(16) 0.0026(14) -0.0002(13) 0.0016(14) C12 0.0221(17) 0.0219(19) 0.0248(17) 0.0044(14) -0.0049(14) 0.0023(15) C13 0.0207(19) 0.063(3) 0.033(2) 0.010(2) -0.0065(15) -0.0015(19) C14 0.035(2) 0.032(2) 0.037(2) -0.0009(17) -0.0165(17) 0.0063(17) C15 0.034(2) 0.026(2) 0.040(2) 0.0074(18) -0.0082(17) 0.0036(17) C16 0.0213(17) 0.0190(19) 0.0250(17) -0.0034(14) 0.0002(13) 0.0025(14) C17 0.034(2) 0.026(2) 0.035(2) -0.0139(17) -0.0089(16) 0.0088(17) C18 0.034(2) 0.031(2) 0.0280(18) -0.0008(17) 0.0086(15) 0.0083(18) C19 0.0232(17) 0.0228(19) 0.0263(17) -0.0061(15) 0.0008(14) 0.0046(15) C20 0.0133(15) 0.0141(16) 0.0211(16) -0.0039(13) -0.0027(12) -0.0011(13) C21 0.0181(16) 0.0144(18) 0.0239(16) -0.0008(13) -0.0018(13) -0.0005(13) C22 0.0232(17) 0.028(2) 0.0242(17) 0.0033(16) 0.0025(13) -0.0019(16) C23 0.0199(17) 0.028(2) 0.0267(17) -0.0061(15) 0.0045(14) 0.0015(15) C24 0.0230(17) 0.0196(19) 0.0302(18) -0.0051(15) -0.0018(14) 0.0062(15) C25 0.0194(16) 0.0175(18) 0.0226(16) -0.0006(14) -0.0009(13) 0.0006(14) C26 0.0170(15) 0.0098(15) 0.0173(15) 0.0037(13) -0.0003(12) -0.0040(13) C27 0.0185(16) 0.0130(18) 0.0279(17) 0.0010(14) -0.0006(13) -0.0015(13) C28 0.0206(16) 0.0176(18) 0.0270(17) 0.0049(14) -0.0043(14) -0.0042(14) C29 0.0305(18) 0.0141(17) 0.0182(16) 0.0006(13) -0.0037(13) -0.0062(14) C30 0.0272(18) 0.0159(18) 0.0230(17) -0.0008(14) 0.0032(14) 0.0005(14) C31 0.0185(16) 0.0146(17) 0.0227(16) 0.0020(14) -0.0009(13) -0.0002(14) C32 0.0110(14) 0.0148(17) 0.0247(16) 0.0016(13) -0.0008(12) 0.0002(13) C33 0.0191(16) 0.0179(18) 0.0246(17) 0.0000(14) 0.0002(13) -0.0020(14) C34 0.0252(18) 0.023(2) 0.0212(16) 0.0032(14) 0.0024(13) 0.0000(15) C35 0.0199(16) 0.0143(17) 0.0362(19) 0.0076(15) 0.0036(14) 0.0011(14) C36 0.0215(17) 0.0147(18) 0.0346(19) -0.0034(15) 0.0011(14) 0.0021(15) C37 0.0190(16) 0.0163(17) 0.0214(16) -0.0010(13) 0.0013(12) 0.0024(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C5 2.116(3) . ? Ru1 C3 2.144(3) . ? Ru1 C4 2.177(3) . ? Ru1 C1 2.177(3) . ? Ru1 C2 2.193(3) . ? Ru1 Cl1 2.3705(8) . ? Ru1 P1 2.3786(8) . ? P1 C32 1.840(3) . ? P1 C20 1.846(3) . ? P1 C26 1.846(3) . ? O1 C2 1.370(4) . ? O1 C6 1.439(4) . ? C1 C2 1.411(4) . ? C1 C5 1.444(4) . ? C1 H1 0.9500 . ? C2 C3 1.449(5) . ? C3 C4 1.473(4) . ? C3 C7 1.553(4) . ? C4 C5 1.485(4) . ? C4 C11 1.527(4) . ? C5 C16 1.546(4) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C10 1.544(5) . ? C7 C9 1.547(4) . ? C7 C8 1.557(4) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.575(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.528(5) . ? C12 C14 1.531(5) . ? C12 C15 1.536(5) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C18 1.545(5) . ? C16 C19 1.548(4) . ? C16 C17 1.549(5) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C25 1.400(4) . ? C20 C21 1.403(4) . ? C21 C22 1.391(4) . ? C21 H21 0.9500 . ? C22 C23 1.397(5) . ? C22 H22 0.9500 . ? C23 C24 1.387(5) . ? C23 H23 0.9500 . ? C24 C25 1.391(4) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C31 1.393(4) . ? C26 C27 1.396(4) . ? C27 C28 1.390(4) . ? C27 H27 0.9500 . ? C28 C29 1.385(5) . ? C28 H28 0.9500 . ? C29 C30 1.394(5) . ? C29 H29 0.9500 . ? C30 C31 1.398(4) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 C33 1.400(4) . ? C32 C37 1.411(4) . ? C33 C34 1.393(4) . ? C33 H33 0.9500 . ? C34 C35 1.388(5) . ? C34 H34 0.9500 . ? C35 C36 1.397(5) . ? C35 H35 0.9500 . ? C36 C37 1.387(5) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C5 Ru1 C3 67.87(12) . . ? C5 Ru1 C4 40.44(12) . . ? C3 Ru1 C4 39.85(11) . . ? C5 Ru1 C1 39.27(11) . . ? C3 Ru1 C1 65.98(12) . . ? C4 Ru1 C1 65.64(11) . . ? C5 Ru1 C2 64.97(11) . . ? C3 Ru1 C2 39.03(12) . . ? C4 Ru1 C2 64.57(11) . . ? C1 Ru1 C2 37.67(12) . . ? C5 Ru1 Cl1 124.00(9) . . ? C3 Ru1 Cl1 107.42(9) . . ? C4 Ru1 Cl1 98.92(8) . . ? C1 Ru1 Cl1 162.92(8) . . ? C2 Ru1 Cl1 143.70(9) . . ? C5 Ru1 P1 123.10(9) . . ? C3 Ru1 P1 145.17(8) . . ? C4 Ru1 P1 163.54(8) . . ? C1 Ru1 P1 100.86(8) . . ? C2 Ru1 P1 111.10(8) . . ? Cl1 Ru1 P1 92.96(3) . . ? C32 P1 C20 105.11(14) . . ? C32 P1 C26 101.20(14) . . ? C20 P1 C26 102.00(13) . . ? C32 P1 Ru1 114.25(10) . . ? C20 P1 Ru1 113.67(10) . . ? C26 P1 Ru1 118.77(10) . . ? C2 O1 C6 115.5(3) . . ? C2 C1 C5 108.4(3) . . ? C2 C1 Ru1 71.75(18) . . ? C5 C1 Ru1 68.08(17) . . ? C2 C1 H1 125.8 . . ? C5 C1 H1 125.8 . . ? Ru1 C1 H1 125.9 . . ? O1 C2 C1 126.7(3) . . ? O1 C2 C3 122.3(3) . . ? C1 C2 C3 110.7(3) . . ? O1 C2 Ru1 132.8(2) . . ? C1 C2 Ru1 70.58(17) . . ? C3 C2 Ru1 68.66(17) . . ? C2 C3 C4 106.0(3) . . ? C2 C3 C7 121.1(3) . . ? C4 C3 C7 132.8(3) . . ? C2 C3 Ru1 72.31(17) . . ? C4 C3 Ru1 71.31(16) . . ? C7 C3 Ru1 122.2(2) . . ? C3 C4 C5 107.0(3) . . ? C3 C4 C11 125.7(3) . . ? C5 C4 C11 127.2(3) . . ? C3 C4 Ru1 68.84(16) . . ? C5 C4 Ru1 67.57(16) . . ? C11 C4 Ru1 125.1(2) . . ? C1 C5 C4 107.4(3) . . ? C1 C5 C16 119.6(3) . . ? C4 C5 C16 133.0(3) . . ? C1 C5 Ru1 72.65(17) . . ? C4 C5 Ru1 71.99(17) . . ? C16 C5 Ru1 123.9(2) . . ? O1 C6 H6A 109.5 . . ? O1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? O1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C10 C7 C9 109.6(3) . . ? C10 C7 C3 115.5(3) . . ? C9 C7 C3 109.0(3) . . ? C10 C7 C8 105.1(3) . . ? C9 C7 C8 108.3(2) . . ? C3 C7 C8 109.0(3) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C4 C11 C12 119.0(3) . . ? C4 C11 H11A 107.6 . . ? C12 C11 H11A 107.6 . . ? C4 C11 H11B 107.6 . . ? C12 C11 H11B 107.6 . . ? H11A C11 H11B 107.0 . . ? C13 C12 C14 107.4(3) . . ? C13 C12 C15 109.4(3) . . ? C14 C12 C15 108.3(3) . . ? C13 C12 C11 113.0(3) . . ? C14 C12 C11 112.2(3) . . ? C15 C12 C11 106.4(3) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C18 C16 C5 113.1(3) . . ? C18 C16 C19 106.7(3) . . ? C5 C16 C19 110.2(3) . . ? C18 C16 C17 110.0(3) . . ? C5 C16 C17 110.5(3) . . ? C19 C16 C17 106.0(3) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C25 C20 C21 118.7(3) . . ? C25 C20 P1 123.1(2) . . ? C21 C20 P1 118.2(2) . . ? C22 C21 C20 120.6(3) . . ? C22 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C21 C22 C23 120.1(3) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C24 C23 C22 119.5(3) . . ? C24 C23 H23 120.3 . . ? C22 C23 H23 120.3 . . ? C23 C24 C25 120.7(3) . . ? C23 C24 H24 119.6 . . ? C25 C24 H24 119.6 . . ? C24 C25 C20 120.4(3) . . ? C24 C25 H25 119.8 . . ? C20 C25 H25 119.8 . . ? C31 C26 C27 118.9(3) . . ? C31 C26 P1 119.5(2) . . ? C27 C26 P1 121.5(2) . . ? C28 C27 C26 120.5(3) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C29 C28 C27 120.4(3) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C28 C29 C30 119.8(3) . . ? C28 C29 H29 120.1 . . ? C30 C29 H29 120.1 . . ? C29 C30 C31 119.7(3) . . ? C29 C30 H30 120.2 . . ? C31 C30 H30 120.2 . . ? C26 C31 C30 120.6(3) . . ? C26 C31 H31 119.7 . . ? C30 C31 H31 119.7 . . ? C33 C32 C37 118.3(3) . . ? C33 C32 P1 120.5(2) . . ? C37 C32 P1 120.9(2) . . ? C34 C33 C32 121.2(3) . . ? C34 C33 H33 119.4 . . ? C32 C33 H33 119.4 . . ? C35 C34 C33 120.1(3) . . ? C35 C34 H34 119.9 . . ? C33 C34 H34 119.9 . . ? C34 C35 C36 119.3(3) . . ? C34 C35 H35 120.4 . . ? C36 C35 H35 120.4 . . ? C37 C36 C35 121.1(3) . . ? C37 C36 H36 119.5 . . ? C35 C36 H36 119.5 . . ? C36 C37 C32 120.0(3) . . ? C36 C37 H37 120.0 . . ? C32 C37 H37 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 Ru1 P1 C32 61.70(15) . . . . ? C3 Ru1 P1 C32 -36.89(19) . . . . ? C4 Ru1 P1 C32 60.0(3) . . . . ? C1 Ru1 P1 C32 26.38(14) . . . . ? C2 Ru1 P1 C32 -11.45(15) . . . . ? Cl1 Ru1 P1 C32 -163.70(11) . . . . ? C5 Ru1 P1 C20 -58.94(15) . . . . ? C3 Ru1 P1 C20 -157.53(18) . . . . ? C4 Ru1 P1 C20 -60.6(3) . . . . ? C1 Ru1 P1 C20 -94.27(14) . . . . ? C2 Ru1 P1 C20 -132.10(15) . . . . ? Cl1 Ru1 P1 C20 75.65(11) . . . . ? C5 Ru1 P1 C26 -178.92(14) . . . . ? C3 Ru1 P1 C26 82.48(18) . . . . ? C4 Ru1 P1 C26 179.4(3) . . . . ? C1 Ru1 P1 C26 145.75(13) . . . . ? C2 Ru1 P1 C26 107.92(14) . . . . ? Cl1 Ru1 P1 C26 -44.33(11) . . . . ? C5 Ru1 C1 C2 119.4(3) . . . . ? C3 Ru1 C1 C2 35.48(17) . . . . ? C4 Ru1 C1 C2 79.35(19) . . . . ? Cl1 Ru1 C1 C2 106.0(3) . . . . ? P1 Ru1 C1 C2 -110.57(17) . . . . ? C3 Ru1 C1 C5 -83.88(19) . . . . ? C4 Ru1 C1 C5 -40.01(17) . . . . ? C2 Ru1 C1 C5 -119.4(3) . . . . ? Cl1 Ru1 C1 C5 -13.4(4) . . . . ? P1 Ru1 C1 C5 130.07(16) . . . . ? C6 O1 C2 C1 2.7(4) . . . . ? C6 O1 C2 C3 -170.3(3) . . . . ? C6 O1 C2 Ru1 99.8(3) . . . . ? C5 C1 C2 O1 -172.2(3) . . . . ? Ru1 C1 C2 O1 129.4(3) . . . . ? C5 C1 C2 C3 1.5(3) . . . . ? Ru1 C1 C2 C3 -56.9(2) . . . . ? C5 C1 C2 Ru1 58.4(2) . . . . ? C5 Ru1 C2 O1 -160.0(4) . . . . ? C3 Ru1 C2 O1 114.9(4) . . . . ? C4 Ru1 C2 O1 155.1(4) . . . . ? C1 Ru1 C2 O1 -122.5(4) . . . . ? Cl1 Ru1 C2 O1 86.0(3) . . . . ? P1 Ru1 C2 O1 -42.2(3) . . . . ? C5 Ru1 C2 C1 -37.51(18) . . . . ? C3 Ru1 C2 C1 -122.7(3) . . . . ? C4 Ru1 C2 C1 -82.44(19) . . . . ? Cl1 Ru1 C2 C1 -151.51(15) . . . . ? P1 Ru1 C2 C1 80.25(18) . . . . ? C5 Ru1 C2 C3 85.16(19) . . . . ? C4 Ru1 C2 C3 40.24(17) . . . . ? C1 Ru1 C2 C3 122.7(3) . . . . ? Cl1 Ru1 C2 C3 -28.8(2) . . . . ? P1 Ru1 C2 C3 -157.07(15) . . . . ? O1 C2 C3 C4 168.2(3) . . . . ? C1 C2 C3 C4 -5.7(3) . . . . ? Ru1 C2 C3 C4 -63.79(19) . . . . ? O1 C2 C3 C7 -10.5(4) . . . . ? C1 C2 C3 C7 175.5(3) . . . . ? Ru1 C2 C3 C7 117.5(3) . . . . ? O1 C2 C3 Ru1 -128.0(3) . . . . ? C1 C2 C3 Ru1 58.1(2) . . . . ? C5 Ru1 C3 C2 -77.08(19) . . . . ? C4 Ru1 C3 C2 -114.4(3) . . . . ? C1 Ru1 C3 C2 -34.28(17) . . . . ? Cl1 Ru1 C3 C2 162.59(15) . . . . ? P1 Ru1 C3 C2 39.5(2) . . . . ? C5 Ru1 C3 C4 37.36(18) . . . . ? C1 Ru1 C3 C4 80.17(19) . . . . ? C2 Ru1 C3 C4 114.4(3) . . . . ? Cl1 Ru1 C3 C4 -82.97(17) . . . . ? P1 Ru1 C3 C4 153.96(14) . . . . ? C5 Ru1 C3 C7 166.8(3) . . . . ? C4 Ru1 C3 C7 129.4(3) . . . . ? C1 Ru1 C3 C7 -150.4(3) . . . . ? C2 Ru1 C3 C7 -116.2(3) . . . . ? Cl1 Ru1 C3 C7 46.4(3) . . . . ? P1 Ru1 C3 C7 -76.6(3) . . . . ? C2 C3 C4 C5 7.6(3) . . . . ? C7 C3 C4 C5 -173.9(3) . . . . ? Ru1 C3 C4 C5 -56.89(19) . . . . ? C2 C3 C4 C11 -176.8(3) . . . . ? C7 C3 C4 C11 1.7(5) . . . . ? Ru1 C3 C4 C11 118.7(3) . . . . ? C2 C3 C4 Ru1 64.5(2) . . . . ? C7 C3 C4 Ru1 -117.0(3) . . . . ? C5 Ru1 C4 C3 -119.9(2) . . . . ? C1 Ru1 C4 C3 -81.09(19) . . . . ? C2 Ru1 C4 C3 -39.41(18) . . . . ? Cl1 Ru1 C4 C3 106.56(17) . . . . ? P1 Ru1 C4 C3 -117.8(3) . . . . ? C3 Ru1 C4 C5 119.9(2) . . . . ? C1 Ru1 C4 C5 38.85(17) . . . . ? C2 Ru1 C4 C5 80.53(18) . . . . ? Cl1 Ru1 C4 C5 -133.50(15) . . . . ? P1 Ru1 C4 C5 2.2(4) . . . . ? C5 Ru1 C4 C11 120.6(3) . . . . ? C3 Ru1 C4 C11 -119.5(3) . . . . ? C1 Ru1 C4 C11 159.4(3) . . . . ? C2 Ru1 C4 C11 -158.9(3) . . . . ? Cl1 Ru1 C4 C11 -12.9(3) . . . . ? P1 Ru1 C4 C11 122.8(3) . . . . ? C2 C1 C5 C4 3.4(3) . . . . ? Ru1 C1 C5 C4 64.08(19) . . . . ? C2 C1 C5 C16 179.6(3) . . . . ? Ru1 C1 C5 C16 -119.7(3) . . . . ? C2 C1 C5 Ru1 -60.7(2) . . . . ? C3 C4 C5 C1 -6.8(3) . . . . ? C11 C4 C5 C1 177.6(3) . . . . ? Ru1 C4 C5 C1 -64.52(19) . . . . ? C3 C4 C5 C16 177.6(3) . . . . ? C11 C4 C5 C16 2.1(5) . . . . ? Ru1 C4 C5 C16 120.0(3) . . . . ? C3 C4 C5 Ru1 57.68(19) . . . . ? C11 C4 C5 Ru1 -117.9(3) . . . . ? C3 Ru1 C5 C1 78.65(19) . . . . ? C4 Ru1 C5 C1 115.5(2) . . . . ? C2 Ru1 C5 C1 36.00(17) . . . . ? Cl1 Ru1 C5 C1 175.29(14) . . . . ? P1 Ru1 C5 C1 -63.78(18) . . . . ? C3 Ru1 C5 C4 -36.83(16) . . . . ? C1 Ru1 C5 C4 -115.5(2) . . . . ? C2 Ru1 C5 C4 -79.48(18) . . . . ? Cl1 Ru1 C5 C4 59.81(18) . . . . ? P1 Ru1 C5 C4 -179.26(13) . . . . ? C3 Ru1 C5 C16 -167.0(3) . . . . ? C4 Ru1 C5 C16 -130.2(3) . . . . ? C1 Ru1 C5 C16 114.4(3) . . . . ? C2 Ru1 C5 C16 150.4(3) . . . . ? Cl1 Ru1 C5 C16 -70.3(3) . . . . ? P1 Ru1 C5 C16 50.6(3) . . . . ? C2 C3 C7 C10 -166.1(3) . . . . ? C4 C3 C7 C10 15.5(5) . . . . ? Ru1 C3 C7 C10 -78.3(3) . . . . ? C2 C3 C7 C9 70.0(4) . . . . ? C4 C3 C7 C9 -108.4(4) . . . . ? Ru1 C3 C7 C9 157.7(2) . . . . ? C2 C3 C7 C8 -48.0(4) . . . . ? C4 C3 C7 C8 133.6(3) . . . . ? Ru1 C3 C7 C8 39.7(3) . . . . ? C3 C4 C11 C12 90.8(4) . . . . ? C5 C4 C11 C12 -94.5(4) . . . . ? Ru1 C4 C11 C12 178.6(2) . . . . ? C4 C11 C12 C13 -46.1(4) . . . . ? C4 C11 C12 C14 75.5(4) . . . . ? C4 C11 C12 C15 -166.2(3) . . . . ? C1 C5 C16 C18 153.8(3) . . . . ? C4 C5 C16 C18 -31.1(5) . . . . ? Ru1 C5 C16 C18 65.6(3) . . . . ? C1 C5 C16 C19 34.4(4) . . . . ? C4 C5 C16 C19 -150.5(3) . . . . ? Ru1 C5 C16 C19 -53.8(4) . . . . ? C1 C5 C16 C17 -82.5(3) . . . . ? C4 C5 C16 C17 92.6(4) . . . . ? Ru1 C5 C16 C17 -170.6(2) . . . . ? C32 P1 C20 C25 16.9(3) . . . . ? C26 P1 C20 C25 -88.4(3) . . . . ? Ru1 P1 C20 C25 142.5(2) . . . . ? C32 P1 C20 C21 -165.2(2) . . . . ? C26 P1 C20 C21 89.5(3) . . . . ? Ru1 P1 C20 C21 -39.6(3) . . . . ? C25 C20 C21 C22 0.9(5) . . . . ? P1 C20 C21 C22 -177.1(2) . . . . ? C20 C21 C22 C23 -1.3(5) . . . . ? C21 C22 C23 C24 0.8(5) . . . . ? C22 C23 C24 C25 0.0(5) . . . . ? C23 C24 C25 C20 -0.4(5) . . . . ? C21 C20 C25 C24 -0.1(5) . . . . ? P1 C20 C25 C24 177.8(2) . . . . ? C32 P1 C26 C31 99.8(3) . . . . ? C20 P1 C26 C31 -151.9(2) . . . . ? Ru1 P1 C26 C31 -26.1(3) . . . . ? C32 P1 C26 C27 -77.3(3) . . . . ? C20 P1 C26 C27 31.0(3) . . . . ? Ru1 P1 C26 C27 156.8(2) . . . . ? C31 C26 C27 C28 -1.9(5) . . . . ? P1 C26 C27 C28 175.2(2) . . . . ? C26 C27 C28 C29 0.5(5) . . . . ? C27 C28 C29 C30 1.2(5) . . . . ? C28 C29 C30 C31 -1.4(5) . . . . ? C27 C26 C31 C30 1.6(5) . . . . ? P1 C26 C31 C30 -175.5(2) . . . . ? C29 C30 C31 C26 0.0(5) . . . . ? C20 P1 C32 C33 -135.3(2) . . . . ? C26 P1 C32 C33 -29.4(3) . . . . ? Ru1 P1 C32 C33 99.5(2) . . . . ? C20 P1 C32 C37 51.0(3) . . . . ? C26 P1 C32 C37 156.9(2) . . . . ? Ru1 P1 C32 C37 -74.3(3) . . . . ? C37 C32 C33 C34 0.5(5) . . . . ? P1 C32 C33 C34 -173.3(2) . . . . ? C32 C33 C34 C35 -0.3(5) . . . . ? C33 C34 C35 C36 -0.6(5) . . . . ? C34 C35 C36 C37 1.3(5) . . . . ? C35 C36 C37 C32 -1.1(5) . . . . ? C33 C32 C37 C36 0.2(4) . . . . ? P1 C32 C37 C36 174.0(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.581 _refine_diff_density_min -0.686 _refine_diff_density_rms 0.080 #===END