#------------------------------------------------------------------------------ #$Date: 2016-03-24 17:12:39 +0200 (Thu, 24 Mar 2016) $ #$Revision: 179681 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/00/03/7000341.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7000341 loop_ _publ_author_name 'Ledger, Araminta E. W.' 'Slatford, Paul A.' 'Lowe, John P.' 'Mahon, Mary F.' 'Whittlesey, Michael K.' 'Williams, Jonathan M. J.' _publ_section_title ; Ruthenium xantphos complexes in hydrogen transfer processes: reactivity and mechanistic studies ; _journal_issue 4 _journal_name_full 'Dalton Transactions' _journal_page_first 716 _journal_paper_doi 10.1039/b813543f _journal_year 2009 _chemical_formula_sum 'C41 H34 O3 P2 Ru' _chemical_formula_weight 737.69 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 73.413(1) _cell_angle_beta 73.881(1) _cell_angle_gamma 73.441(1) _cell_formula_units_Z 2 _cell_length_a 10.0620(2) _cell_length_b 10.6710(2) _cell_length_c 18.1510(4) _cell_measurement_reflns_used 16400 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.485 _cell_measurement_theta_min 2.910 _cell_volume 1749.00(6) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_data_reduction 'Denzo & Scalepack (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type '95mm CCD camera on \k-goniostat' _diffrn_measurement_method CCD _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0703 _diffrn_reflns_av_sigmaI/netI 0.0861 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 25664 _diffrn_reflns_theta_full 27.46 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_min 4.07 _exptl_absorpt_coefficient_mu 0.577 _exptl_absorpt_correction_T_max 0.92 _exptl_absorpt_correction_T_min 0.91 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; ? ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.401 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 756 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.510 _refine_diff_density_min -1.125 _refine_diff_density_rms 0.090 _refine_ls_extinction_coef 0.0013(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 435 _refine_ls_number_reflns 7924 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.0841 _refine_ls_R_factor_gt 0.0478 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0056P)^2^+2.3758P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0800 _refine_ls_wR_factor_ref 0.0909 _reflns_number_gt 5643 _reflns_number_total 7924 _reflns_threshold_expression >2sigma(I) _cod_data_source_file b813543f.txt _cod_data_source_block Compound_20_h07mkw4 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-Scan' changed to 'multi-scan' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M P-1 _cod_database_code 7000341 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 0.76543(3) 0.56365(3) 0.727269(15) 0.02494(10) Uani 1 1 d D . . P1 P 0.87712(9) 0.73306(8) 0.63155(5) 0.0237(2) Uani 1 1 d . . . P2 P 0.86803(9) 0.52924(8) 0.83689(5) 0.02196(19) Uani 1 1 d . . . O1 O 0.5071(3) 0.7757(3) 0.77833(15) 0.0430(7) Uani 1 1 d . . . O2 O 0.6845(3) 0.4702(3) 0.60678(15) 0.0473(7) Uani 1 1 d . . . O3 O 0.8699(2) 0.8056(2) 0.77235(11) 0.0231(5) Uani 1 1 d . . . C1 C 0.5974(4) 0.6984(4) 0.7604(2) 0.0351(9) Uani 1 1 d . . . C2 C 0.7119(4) 0.5136(3) 0.6504(2) 0.0313(8) Uani 1 1 d . . . C3 C 0.8106(3) 0.9205(3) 0.72278(17) 0.0230(7) Uani 1 1 d . . . C4 C 0.8171(3) 0.9038(3) 0.64830(18) 0.0244(7) Uani 1 1 d . . . C5 C 0.7667(4) 1.0190(3) 0.59431(19) 0.0301(8) Uani 1 1 d . . . H5 H 0.7706 1.0138 0.5423 0.036 Uiso 1 1 calc R . . C6 C 0.7114(4) 1.1400(3) 0.6165(2) 0.0351(9) Uani 1 1 d . . . H6 H 0.6792 1.2178 0.5790 0.042 Uiso 1 1 calc R . . C7 C 0.7018(4) 1.1505(3) 0.69218(19) 0.0325(8) Uani 1 1 d . . . H7 H 0.6606 1.2346 0.7063 0.039 Uiso 1 1 calc R . . C8 C 0.7518(3) 1.0394(3) 0.74790(18) 0.0257(7) Uani 1 1 d . . . C9 C 0.7492(4) 1.0442(3) 0.83155(18) 0.0262(7) Uani 1 1 d . . . C10 C 0.7513(3) 0.9034(3) 0.88406(18) 0.0237(7) Uani 1 1 d . . . C11 C 0.7022(3) 0.8785(3) 0.96571(18) 0.0281(8) Uani 1 1 d . . . H11 H 0.6624 0.9516 0.9909 0.034 Uiso 1 1 calc R . . C12 C 0.7109(4) 0.7476(3) 1.01060(18) 0.0298(8) Uani 1 1 d . . . H12 H 0.6809 0.7323 1.0662 0.036 Uiso 1 1 calc R . . C13 C 0.7629(3) 0.6400(3) 0.97486(18) 0.0262(7) Uani 1 1 d . . . H13 H 0.7658 0.5514 1.0061 0.031 Uiso 1 1 calc R . . C14 C 0.8111(3) 0.6598(3) 0.89361(17) 0.0225(7) Uani 1 1 d . . . C15 C 0.8078(3) 0.7926(3) 0.85176(17) 0.0234(7) Uani 1 1 d . . . C16 C 0.6163(4) 1.1439(4) 0.8615(2) 0.0389(9) Uani 1 1 d . . . H16A H 0.5322 1.1211 0.8562 0.058 Uiso 1 1 calc R . . H16B H 0.6215 1.2347 0.8305 0.058 Uiso 1 1 calc R . . H16C H 0.6100 1.1398 0.9169 0.058 Uiso 1 1 calc R . . C17 C 0.8822(4) 1.0876(3) 0.8318(2) 0.0360(9) Uani 1 1 d . . . H17A H 0.8816 1.0892 0.8856 0.054 Uiso 1 1 calc R . . H17B H 0.8825 1.1774 0.7979 0.054 Uiso 1 1 calc R . . H17C H 0.9673 1.0239 0.8121 0.054 Uiso 1 1 calc R . . C18 C 0.8391(4) 0.7660(3) 0.53351(18) 0.0289(8) Uani 1 1 d . . . C19 C 0.9441(4) 0.7657(4) 0.46507(19) 0.0420(10) Uani 1 1 d . . . H19 H 1.0412 0.7442 0.4678 0.050 Uiso 1 1 calc R . . C20 C 0.9068(5) 0.7969(5) 0.3927(2) 0.0559(12) Uani 1 1 d . . . H20 H 0.9792 0.7964 0.3462 0.067 Uiso 1 1 calc R . . C21 C 0.7682(5) 0.8283(4) 0.3874(2) 0.0530(12) Uani 1 1 d . . . H21 H 0.7444 0.8495 0.3375 0.064 Uiso 1 1 calc R . . C22 C 0.6614(5) 0.8292(4) 0.4556(2) 0.0467(10) Uani 1 1 d . . . H22 H 0.5645 0.8521 0.4522 0.056 Uiso 1 1 calc R . . C23 C 0.6974(4) 0.7965(4) 0.5281(2) 0.0368(9) Uani 1 1 d . . . H23 H 0.6248 0.7949 0.5746 0.044 Uiso 1 1 calc R . . C24 C 1.0705(4) 0.7043(3) 0.61085(17) 0.0284(8) Uani 1 1 d . . . C25 C 1.1512(4) 0.5846(4) 0.5918(2) 0.0410(9) Uani 1 1 d . . . H25 H 1.1056 0.5189 0.5905 0.049 Uiso 1 1 calc R . . C26 C 1.2997(4) 0.5598(4) 0.5744(2) 0.0468(11) Uani 1 1 d . . . H26 H 1.3547 0.4785 0.5600 0.056 Uiso 1 1 calc R . . C27 C 1.3650(4) 0.6533(5) 0.5781(2) 0.0486(11) Uani 1 1 d . . . H27 H 1.4657 0.6364 0.5663 0.058 Uiso 1 1 calc R . . C28 C 1.2869(4) 0.7708(5) 0.5987(2) 0.0463(10) Uani 1 1 d . . . H28 H 1.3335 0.8342 0.6022 0.056 Uiso 1 1 calc R . . C29 C 1.1394(4) 0.7977(4) 0.61457(19) 0.0353(9) Uani 1 1 d . . . H29 H 1.0856 0.8800 0.6280 0.042 Uiso 1 1 calc R . . C30 C 0.8296(4) 0.3862(3) 0.91828(17) 0.0244(7) Uani 1 1 d . . . C31 C 0.9334(4) 0.2971(3) 0.95577(19) 0.0303(8) Uani 1 1 d . . . H31 H 1.0297 0.3035 0.9364 0.036 Uiso 1 1 calc R . . C32 C 0.8971(4) 0.1981(4) 1.0219(2) 0.0395(9) Uani 1 1 d . . . H32 H 0.9694 0.1357 1.0463 0.047 Uiso 1 1 calc R . . C33 C 0.7584(4) 0.1897(4) 1.0520(2) 0.0395(9) Uani 1 1 d . . . H33 H 0.7342 0.1232 1.0978 0.047 Uiso 1 1 calc R . . C34 C 0.6537(4) 0.2792(4) 1.0152(2) 0.0372(9) Uani 1 1 d . . . H34 H 0.5572 0.2742 1.0361 0.045 Uiso 1 1 calc R . . C35 C 0.6886(4) 0.3757(3) 0.94837(18) 0.0298(8) Uani 1 1 d . . . H35 H 0.6163 0.4351 0.9228 0.036 Uiso 1 1 calc R . . C36 C 1.0619(3) 0.4987(3) 0.81612(17) 0.0247(7) Uani 1 1 d . . . C37 C 1.1429(4) 0.3971(4) 0.7782(2) 0.0358(9) Uani 1 1 d . . . H37 H 1.0976 0.3439 0.7635 0.043 Uiso 1 1 calc R . . C38 C 1.2905(4) 0.3727(4) 0.7616(2) 0.0425(10) Uani 1 1 d . . . H38 H 1.3454 0.3023 0.7361 0.051 Uiso 1 1 calc R . . C39 C 1.3571(4) 0.4499(4) 0.7818(2) 0.0390(9) Uani 1 1 d . . . H39 H 1.4578 0.4338 0.7698 0.047 Uiso 1 1 calc R . . C40 C 1.2777(4) 0.5501(4) 0.8194(2) 0.0390(9) Uani 1 1 d . . . H40 H 1.3239 0.6032 0.8335 0.047 Uiso 1 1 calc R . . C41 C 1.1309(4) 0.5751(3) 0.8371(2) 0.0302(8) Uani 1 1 d . . . H41 H 1.0772 0.6446 0.8635 0.036 Uiso 1 1 calc R . . H1 H 0.699(3) 0.441(2) 0.7834(15) 0.034(9) Uiso 1 1 d D . . H2 H 0.895(2) 0.448(2) 0.6984(19) 0.046(10) Uiso 1 1 d 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 0.02901(17) 0.02658(16) 0.02158(14) -0.00316(11) -0.00704(11) -0.01047(12) P1 0.0269(5) 0.0261(5) 0.0192(4) -0.0057(4) -0.0039(3) -0.0080(4) P2 0.0236(5) 0.0211(4) 0.0209(4) -0.0043(3) -0.0046(3) -0.0052(4) O1 0.0314(16) 0.0423(16) 0.0503(16) -0.0160(14) -0.0005(13) -0.0029(13) O2 0.071(2) 0.0406(16) 0.0430(15) -0.0079(13) -0.0295(14) -0.0168(15) O3 0.0269(12) 0.0224(11) 0.0174(10) -0.0041(9) -0.0041(9) -0.0024(10) C1 0.040(2) 0.046(2) 0.0267(18) 0.0026(17) -0.0094(17) -0.029(2) C2 0.036(2) 0.0283(19) 0.0295(18) -0.0018(16) -0.0123(16) -0.0072(16) C3 0.0210(17) 0.0251(17) 0.0226(16) -0.0028(14) -0.0041(13) -0.0076(14) C4 0.0250(18) 0.0260(17) 0.0229(16) -0.0034(14) -0.0037(13) -0.0101(15) C5 0.037(2) 0.0293(19) 0.0245(17) -0.0035(15) -0.0077(15) -0.0100(17) C6 0.042(2) 0.0271(19) 0.0327(19) 0.0029(16) -0.0170(17) -0.0035(17) C7 0.039(2) 0.0249(18) 0.0318(18) -0.0078(15) -0.0073(16) -0.0032(16) C8 0.0266(18) 0.0251(18) 0.0266(17) -0.0073(14) -0.0059(14) -0.0060(15) C9 0.035(2) 0.0206(17) 0.0233(16) -0.0040(14) -0.0064(14) -0.0070(15) C10 0.0242(18) 0.0222(17) 0.0258(16) -0.0077(14) -0.0062(13) -0.0037(14) C11 0.0273(19) 0.0293(18) 0.0272(17) -0.0121(15) -0.0055(14) -0.0003(15) C12 0.034(2) 0.0325(19) 0.0203(16) -0.0070(15) -0.0037(14) -0.0051(16) C13 0.0267(18) 0.0267(18) 0.0242(16) -0.0038(14) -0.0055(14) -0.0062(15) C14 0.0209(17) 0.0253(17) 0.0224(16) -0.0060(14) -0.0057(13) -0.0052(14) C15 0.0227(17) 0.0302(18) 0.0168(15) -0.0048(14) -0.0040(13) -0.0055(15) C16 0.049(2) 0.031(2) 0.0302(19) -0.0100(16) -0.0033(17) -0.0008(18) C17 0.052(2) 0.0286(19) 0.0317(19) -0.0036(16) -0.0126(17) -0.0149(18) C18 0.043(2) 0.0243(17) 0.0234(17) -0.0055(14) -0.0062(15) -0.0141(16) C19 0.047(2) 0.055(2) 0.0233(18) -0.0062(18) -0.0025(17) -0.018(2) C20 0.072(3) 0.077(3) 0.0230(19) -0.010(2) -0.007(2) -0.028(3) C21 0.081(4) 0.063(3) 0.027(2) -0.0013(19) -0.025(2) -0.030(3) C22 0.058(3) 0.051(2) 0.042(2) 0.004(2) -0.028(2) -0.026(2) C23 0.047(2) 0.041(2) 0.0279(18) -0.0005(16) -0.0111(17) -0.0223(19) C24 0.0274(19) 0.0330(19) 0.0192(16) -0.0018(14) -0.0020(14) -0.0052(16) C25 0.041(2) 0.037(2) 0.037(2) -0.0051(17) 0.0001(17) -0.0082(19) C26 0.037(2) 0.044(2) 0.038(2) 0.0016(19) 0.0020(18) 0.005(2) C27 0.029(2) 0.066(3) 0.037(2) 0.009(2) -0.0072(17) -0.010(2) C28 0.036(2) 0.068(3) 0.035(2) -0.003(2) -0.0070(17) -0.021(2) C29 0.030(2) 0.048(2) 0.0262(18) -0.0058(17) -0.0045(15) -0.0108(18) C30 0.033(2) 0.0217(17) 0.0217(16) -0.0050(14) -0.0085(14) -0.0086(15) C31 0.035(2) 0.0297(19) 0.0274(17) -0.0034(15) -0.0091(15) -0.0097(16) C32 0.050(3) 0.031(2) 0.035(2) -0.0008(17) -0.0190(18) -0.0029(18) C33 0.057(3) 0.035(2) 0.0258(18) 0.0028(16) -0.0080(18) -0.019(2) C34 0.041(2) 0.045(2) 0.0299(19) -0.0061(17) -0.0030(16) -0.0236(19) C35 0.032(2) 0.0316(19) 0.0263(17) -0.0032(15) -0.0072(15) -0.0101(16) C36 0.0245(18) 0.0286(18) 0.0193(15) -0.0017(14) -0.0053(13) -0.0065(15) C37 0.032(2) 0.045(2) 0.0354(19) -0.0200(17) -0.0094(16) -0.0036(18) C38 0.030(2) 0.055(3) 0.035(2) -0.0150(19) -0.0056(17) 0.0062(19) C39 0.025(2) 0.053(2) 0.0292(19) 0.0050(18) -0.0029(16) -0.0111(19) C40 0.034(2) 0.039(2) 0.044(2) 0.0021(18) -0.0113(17) -0.0154(18) C41 0.0261(19) 0.0272(18) 0.0367(19) -0.0046(15) -0.0093(15) -0.0052(15) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Ru1 C1 101.92(15) . . ? C2 Ru1 P2 156.18(10) . . ? C1 Ru1 P2 95.98(10) . . ? C2 Ru1 P1 92.86(10) . . ? C1 Ru1 P1 91.89(10) . . ? P2 Ru1 P1 102.20(3) . . ? C2 Ru1 H1 82.1(12) . . ? C1 Ru1 H1 93.2(11) . . ? P2 Ru1 H1 81.3(12) . . ? P1 Ru1 H1 173.5(11) . . ? C2 Ru1 H2 74.2(13) . . ? C1 Ru1 H2 175.6(13) . . ? P2 Ru1 H2 87.2(12) . . ? P1 Ru1 H2 90.4(12) . . ? H1 Ru1 H2 84.3(16) . . ? C24 P1 C4 103.44(15) . . ? C24 P1 C18 103.05(15) . . ? C4 P1 C18 99.53(15) . . ? C24 P1 Ru1 118.29(11) . . ? C4 P1 Ru1 116.83(10) . . ? C18 P1 Ru1 113.20(11) . . ? C36 P2 C14 103.08(14) . . ? C36 P2 C30 102.99(15) . . ? C14 P2 C30 98.43(14) . . ? C36 P2 Ru1 115.95(10) . . ? C14 P2 Ru1 118.40(10) . . ? C30 P2 Ru1 115.39(10) . . ? C15 O3 C3 115.7(2) . . ? O1 C1 Ru1 177.7(3) . . ? O2 C2 Ru1 173.3(3) . . ? O3 C3 C8 120.7(3) . . ? O3 C3 C4 114.2(3) . . ? C8 C3 C4 125.0(3) . . ? C3 C4 C5 116.4(3) . . ? C3 C4 P1 117.9(2) . . ? C5 C4 P1 125.5(2) . . ? C6 C5 C4 120.1(3) . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C5 C6 C7 121.4(3) . . ? C5 C6 H6 119.3 . . ? C7 C6 H6 119.3 . . ? C6 C7 C8 120.8(3) . . ? C6 C7 H7 119.6 . . ? C8 C7 H7 119.6 . . ? C3 C8 C7 116.1(3) . . ? C3 C8 C9 120.0(3) . . ? C7 C8 C9 123.8(3) . . ? C8 C9 C16 109.8(3) . . ? C8 C9 C10 108.6(3) . . ? C16 C9 C10 110.7(3) . . ? C8 C9 C17 109.3(3) . . ? C16 C9 C17 109.7(3) . . ? C10 C9 C17 108.7(3) . . ? C15 C10 C11 116.3(3) . . ? C15 C10 C9 120.1(3) . . ? C11 C10 C9 123.5(3) . . ? C12 C11 C10 120.8(3) . . ? C12 C11 H11 119.6 . . ? C10 C11 H11 119.6 . . ? C13 C12 C11 120.5(3) . . ? C13 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? C12 C13 C14 120.7(3) . . ? C12 C13 H13 119.6 . . ? C14 C13 H13 119.6 . . ? C13 C14 C15 116.4(3) . . ? C13 C14 P2 125.8(2) . . ? C15 C14 P2 117.7(2) . . ? C10 C15 O3 121.0(3) . . ? C10 C15 C14 125.0(3) . . ? O3 C15 C14 114.1(3) . . ? C9 C16 H16A 109.5 . . ? C9 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C9 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C9 C17 H17A 109.5 . . ? C9 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C9 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C23 118.9(3) . . ? C19 C18 P1 123.2(3) . . ? C23 C18 P1 117.8(2) . . ? C18 C19 C20 119.9(4) . . ? C18 C19 H19 120.0 . . ? C20 C19 H19 120.0 . . ? C21 C20 C19 121.1(4) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C20 C21 C22 119.8(4) . . ? C20 C21 H21 120.1 . . ? C22 C21 H21 120.1 . . ? C23 C22 C21 119.6(4) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C22 C23 C18 120.6(3) . . ? C22 C23 H23 119.7 . . ? C18 C23 H23 119.7 . . ? C25 C24 C29 118.9(3) . . ? C25 C24 P1 118.8(3) . . ? C29 C24 P1 122.4(3) . . ? C24 C25 C26 120.4(4) . . ? C24 C25 H25 119.8 . . ? C26 C25 H25 119.8 . . ? C27 C26 C25 119.7(4) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C26 C27 C28 120.7(4) . . ? C26 C27 H27 119.7 . . ? C28 C27 H27 119.7 . . ? C27 C28 C29 120.1(4) . . ? C27 C28 H28 119.9 . . ? C29 C28 H28 119.9 . . ? C24 C29 C28 120.2(4) . . ? C24 C29 H29 119.9 . . ? C28 C29 H29 119.9 . . ? C31 C30 C35 118.8(3) . . ? C31 C30 P2 122.3(3) . . ? C35 C30 P2 118.6(2) . . ? C30 C31 C32 120.3(3) . . ? C30 C31 H31 119.9 . . ? C32 C31 H31 119.9 . . ? C33 C32 C31 120.7(3) . . ? C33 C32 H32 119.7 . . ? C31 C32 H32 119.7 . . ? C32 C33 C34 119.4(3) . . ? C32 C33 H33 120.3 . . ? C34 C33 H33 120.3 . . ? C35 C34 C33 120.5(3) . . ? C35 C34 H34 119.8 . . ? C33 C34 H34 119.8 . . ? C34 C35 C30 120.3(3) . . ? C34 C35 H35 119.9 . . ? C30 C35 H35 119.9 . . ? C37 C36 C41 118.7(3) . . ? C37 C36 P2 119.4(3) . . ? C41 C36 P2 121.8(3) . . ? C36 C37 C38 120.3(3) . . ? C36 C37 H37 119.9 . . ? C38 C37 H37 119.9 . . ? C39 C38 C37 120.3(4) . . ? C39 C38 H38 119.8 . . ? C37 C38 H38 119.8 . . ? C40 C39 C38 119.7(4) . . ? C40 C39 H39 120.2 . . ? C38 C39 H39 120.2 . . ? C39 C40 C41 120.9(4) . . ? C39 C40 H40 119.6 . . ? C41 C40 H40 119.6 . . ? C40 C41 C36 120.1(3) . . ? C40 C41 H41 119.9 . . ? C36 C41 H41 119.9 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C2 1.878(4) . ? Ru1 C1 1.958(5) . ? Ru1 P2 2.3805(9) . ? Ru1 P1 2.4146(8) . ? Ru1 H1 1.598(5) . ? Ru1 H2 1.605(5) . ? P1 C24 1.828(3) . ? P1 C4 1.834(3) . ? P1 C18 1.839(3) . ? P2 C36 1.831(3) . ? P2 C14 1.835(3) . ? P2 C30 1.842(3) . ? O1 C1 1.083(4) . ? O2 C2 1.150(4) . ? O3 C15 1.386(3) . ? O3 C3 1.385(4) . ? C3 C8 1.386(4) . ? C3 C4 1.395(4) . ? C4 C5 1.401(4) . ? C5 C6 1.379(5) . ? C5 H5 0.9500 . ? C6 C7 1.385(5) . ? C6 H6 0.9500 . ? C7 C8 1.393(5) . ? C7 H7 0.9500 . ? C8 C9 1.526(4) . ? C9 C16 1.527(5) . ? C9 C10 1.530(4) . ? C9 C17 1.538(5) . ? C10 C15 1.376(4) . ? C10 C11 1.398(4) . ? C11 C12 1.394(4) . ? C11 H11 0.9500 . ? C12 C13 1.381(4) . ? C12 H12 0.9500 . ? C13 C14 1.392(4) . ? C13 H13 0.9500 . ? C14 C15 1.399(4) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.389(5) . ? C18 C23 1.394(5) . ? C19 C20 1.389(5) . ? C19 H19 0.9500 . ? C20 C21 1.362(6) . ? C20 H20 0.9500 . ? C21 C22 1.396(6) . ? C21 H21 0.9500 . ? C22 C23 1.384(5) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C25 1.384(5) . ? C24 C29 1.391(5) . ? C25 C26 1.401(5) . ? C25 H25 0.9500 . ? C26 C27 1.367(6) . ? C26 H26 0.9500 . ? C27 C28 1.369(6) . ? C27 H27 0.9500 . ? C28 C29 1.391(5) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C31 1.384(5) . ? C30 C35 1.397(5) . ? C31 C32 1.394(5) . ? C31 H31 0.9500 . ? C32 C33 1.369(5) . ? C32 H32 0.9500 . ? C33 C34 1.386(5) . ? C33 H33 0.9500 . ? C34 C35 1.383(5) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 C37 1.387(5) . ? C36 C41 1.392(5) . ? C37 C38 1.393(5) . ? C37 H37 0.9500 . ? C38 C39 1.373(5) . ? C38 H38 0.9500 . ? C39 C40 1.370(5) . ? C39 H39 0.9500 . ? C40 C41 1.384(5) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ?