data_mhs _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C53 H84 O P2 Ru, 0.5(C4 H10 O)' _chemical_formula_sum 'C55 H89 O1.50 P2 Ru' _chemical_formula_weight 937.27 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' _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 12.747(4) _cell_length_b 42.414(14) _cell_length_c 9.980(3) _cell_angle_alpha 90.00 _cell_angle_beta 108.629(7) _cell_angle_gamma 90.00 _cell_volume 5113(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 5862 _cell_measurement_theta_min 2.69 _cell_measurement_theta_max 28.273 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.218 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2020 _exptl_absorpt_coefficient_mu 0.407 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8608 _exptl_absorpt_correction_T_max 0.9682 _exptl_absorpt_process_details 'Blessing, Acta Cryst (1995) A51 33-38' _exptl_special_details ; 2863 frames X 60 Sec at 4.590 cm; 0.2 degrees steps in omega and phi ; _diffrn_ambient_temperature 123(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 0.75 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47090 _diffrn_reflns_av_R_equivalents 0.0476 _diffrn_reflns_av_sigmaI/netI 0.0464 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -56 _diffrn_reflns_limit_k_max 56 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.69 _diffrn_reflns_theta_max 28.34 _reflns_number_total 12673 _reflns_number_gt 9966 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; The structure contains the equivalent of 0.5 molecule of diethyl ether per ruthenium complex as lattice solvate. The lattice solvate is disordered and lies in channels parallel to the c-axis of the crystal lattice. The disorder was modeled with the use of partial occupancy atoms and modest ISOR restraints to maintain chemically reasonable atomic displacement parameters.S 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^)+(0.0349P)^2^+7.2530P] 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 12673 _refine_ls_number_parameters 553 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.0643 _refine_ls_R_factor_gt 0.0444 _refine_ls_wR_factor_ref 0.1034 _refine_ls_wR_factor_gt 0.0969 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.002 _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 O1 O 0.12001(11) 0.09942(3) -0.03827(12) 0.0369(4) Uani 1 1 d . . . Ru1 Ru 0.180611(10) 0.122150(3) 0.145195(12) 0.01527(3) Uani 1 1 d . . . P1 P 0.04311(3) 0.162167(9) 0.06439(4) 0.01609(9) Uani 1 1 d . . . P2 P 0.32567(3) 0.083637(9) 0.21058(4) 0.01699(9) Uani 1 1 d . . . C1 C -0.1742(3) 0.02036(6) -0.5834(3) 0.0979(12) Uani 1 1 d . . . H1A H -0.2248 0.0231 -0.5282 0.147 Uiso 1 1 calc R . . H1B H -0.1204 0.0038 -0.5406 0.147 Uiso 1 1 calc R . . H1C H -0.2165 0.0144 -0.6805 0.147 Uiso 1 1 calc R . . C2 C -0.0357(2) 0.04628(7) -0.6733(2) 0.0816(9) Uani 1 1 d . . . H2A H 0.0202 0.0304 -0.6282 0.122 Uiso 1 1 calc R . . H2B H 0.0009 0.0663 -0.6793 0.122 Uiso 1 1 calc R . . H2C H -0.0786 0.0392 -0.7686 0.122 Uiso 1 1 calc R . . C3 C -0.20044(16) 0.07585(5) -0.6569(2) 0.0385(5) Uani 1 1 d . . . H3A H -0.2440 0.0685 -0.7513 0.058 Uiso 1 1 calc R . . H3B H -0.1630 0.0956 -0.6652 0.058 Uiso 1 1 calc R . . H3C H -0.2496 0.0794 -0.6003 0.058 Uiso 1 1 calc R . . C4 C -0.11396(18) 0.05091(5) -0.5848(2) 0.0407(6) Uani 1 1 d . . . C5 C -0.04855(15) 0.06264(4) -0.43547(17) 0.0278(4) Uani 1 1 d . . . C6 C 0.02687(16) 0.08721(4) -0.41841(18) 0.0321(5) Uani 1 1 d . . . H6A H 0.0396 0.0958 -0.4998 0.039 Uiso 1 1 calc R . . C7 C 0.08395(14) 0.09962(4) -0.28726(18) 0.0298(4) Uani 1 1 d . . . H7A H 0.1350 0.1163 -0.2803 0.036 Uiso 1 1 calc R . . C8 C 0.06749(13) 0.08787(4) -0.16489(16) 0.0244(4) Uani 1 1 d . . . C9 C -0.00810(16) 0.06340(4) -0.18124(18) 0.0331(5) Uani 1 1 d . . . H9A H -0.0218 0.0550 -0.1002 0.040 Uiso 1 1 calc R . . C10 C -0.06383(16) 0.05101(4) -0.31325(19) 0.0339(5) Uani 1 1 d . . . H10A H -0.1140 0.0340 -0.3202 0.041 Uiso 1 1 calc R . . C11 C -0.08073(12) 0.15053(4) -0.08506(15) 0.0189(4) Uani 1 1 d . . . H11A H -0.0501 0.1403 -0.1550 0.023 Uiso 1 1 calc R . . C12 C -0.15051(13) 0.12481(4) -0.04668(17) 0.0252(4) Uani 1 1 d . . . H12A H -0.1883 0.1336 0.0175 0.030 Uiso 1 1 calc R . . H12B H -0.1016 0.1075 0.0037 0.030 Uiso 1 1 calc R . . C13 C -0.23718(15) 0.11169(4) -0.18017(19) 0.0320(5) Uani 1 1 d . . . H13A H -0.1990 0.1008 -0.2393 0.038 Uiso 1 1 calc R . . H13B H -0.2839 0.0960 -0.1524 0.038 Uiso 1 1 calc R . . C14 C -0.31070(14) 0.13786(4) -0.26666(18) 0.0300(5) Uani 1 1 d . . . H14A H -0.3617 0.1289 -0.3550 0.036 Uiso 1 1 calc R . . H14B H -0.3559 0.1470 -0.2120 0.036 Uiso 1 1 calc R . . C15 C -0.24147(14) 0.16375(4) -0.30282(17) 0.0285(4) Uani 1 1 d . . . H15A H -0.2906 0.1810 -0.3536 0.034 Uiso 1 1 calc R . . H15B H -0.2024 0.1552 -0.3661 0.034 Uiso 1 1 calc R . . C16 C -0.15658(14) 0.17692(4) -0.16858(17) 0.0257(4) Uani 1 1 d . . . H16A H -0.1957 0.1869 -0.1084 0.031 Uiso 1 1 calc R . . H16B H -0.1112 0.1933 -0.1947 0.031 Uiso 1 1 calc R . . C17 C 0.00285(13) 0.18014(4) 0.21081(15) 0.0200(4) Uani 1 1 d . . . H17A H 0.0732 0.1891 0.2760 0.024 Uiso 1 1 calc R . . C18 C -0.03334(14) 0.15565(4) 0.30035(17) 0.0271(4) Uani 1 1 d . . . H18A H -0.1071 0.1472 0.2458 0.032 Uiso 1 1 calc R . . H18B H 0.0198 0.1379 0.3225 0.032 Uiso 1 1 calc R . . C19 C -0.03874(15) 0.17032(5) 0.43799(18) 0.0333(5) Uani 1 1 d . . . H19A H -0.0648 0.1543 0.4923 0.040 Uiso 1 1 calc R . . H19B H 0.0363 0.1771 0.4961 0.040 Uiso 1 1 calc R . . C20 C -0.11663(15) 0.19860(4) 0.40892(19) 0.0320(5) Uani 1 1 d . . . H20A H -0.1935 0.1914 0.3619 0.038 Uiso 1 1 calc R . . H20B H -0.1137 0.2086 0.4996 0.038 Uiso 1 1 calc R . . C21 C -0.08517(15) 0.22273(4) 0.31530(19) 0.0324(4) Uani 1 1 d . . . H21A H -0.0126 0.2321 0.3679 0.039 Uiso 1 1 calc R . . H21B H -0.1408 0.2399 0.2918 0.039 Uiso 1 1 calc R . . C22 C -0.07855(14) 0.20784(4) 0.17767(17) 0.0260(4) Uani 1 1 d . . . H22A H -0.1528 0.2003 0.1201 0.031 Uiso 1 1 calc R . . H22B H -0.0540 0.2239 0.1221 0.031 Uiso 1 1 calc R . . C23 C 0.09683(12) 0.19644(4) -0.01021(15) 0.0187(4) Uani 1 1 d . . . H23A H 0.0379 0.2130 -0.0373 0.022 Uiso 1 1 calc R . . C24 C 0.20015(13) 0.21065(4) 0.09748(16) 0.0231(4) Uani 1 1 d . . . H24A H 0.2576 0.1941 0.1298 0.028 Uiso 1 1 calc R . . H24B H 0.1812 0.2182 0.1808 0.028 Uiso 1 1 calc R . . C25 C 0.24686(14) 0.23824(4) 0.03434(17) 0.0275(4) Uani 1 1 d . . . H25A H 0.1923 0.2557 0.0104 0.033 Uiso 1 1 calc R . . H25B H 0.3152 0.2462 0.1053 0.033 Uiso 1 1 calc R . . C26 C 0.27264(14) 0.22799(4) -0.09796(17) 0.0263(4) Uani 1 1 d . . . H26A H 0.3323 0.2120 -0.0725 0.032 Uiso 1 1 calc R . . H26B H 0.2991 0.2464 -0.1394 0.032 Uiso 1 1 calc R . . C27 C 0.17002(14) 0.21423(4) -0.20641(17) 0.0253(4) Uani 1 1 d . . . H27A H 0.1890 0.2070 -0.2901 0.030 Uiso 1 1 calc R . . H27B H 0.1126 0.2308 -0.2377 0.030 Uiso 1 1 calc R . . C28 C 0.12416(13) 0.18652(4) -0.14383(15) 0.0221(4) Uani 1 1 d . . . H28A H 0.1794 0.1693 -0.1197 0.026 Uiso 1 1 calc R . . H28B H 0.0563 0.1784 -0.2153 0.026 Uiso 1 1 calc R . . C29 C 0.24072(13) 0.14178(4) 0.30153(17) 0.0229(4) Uani 1 1 d . . . C30 C 0.29764(14) 0.15724(4) 0.43392(16) 0.0256(4) Uani 1 1 d . . . C31 C 0.38029(15) 0.18064(4) 0.44357(18) 0.0305(5) Uani 1 1 d . . . H31A H 0.3948 0.1875 0.3606 0.037 Uiso 1 1 calc R . . C32 C 0.43931(15) 0.19336(4) 0.57335(19) 0.0334(5) Uani 1 1 d . . . H32A H 0.4947 0.2088 0.5792 0.040 Uiso 1 1 calc R . . C33 C 0.41838(15) 0.18387(5) 0.69391(18) 0.0339(5) Uani 1 1 d . . . H33A H 0.4597 0.1926 0.7827 0.041 Uiso 1 1 calc R . . C34 C 0.33616(16) 0.16125(5) 0.68659(19) 0.0352(5) Uani 1 1 d . . . H34A H 0.3213 0.1549 0.7700 0.042 Uiso 1 1 calc R . . C35 C 0.27660(15) 0.14824(4) 0.55648(18) 0.0293(4) Uani 1 1 d . . . H35A H 0.2208 0.1330 0.5516 0.035 Uiso 1 1 calc R . . C36 C 0.45072(13) 0.09794(4) 0.17065(16) 0.0232(4) Uani 1 1 d . . . H36A H 0.5092 0.0813 0.1995 0.028 Uiso 1 1 calc R . . C37 C 0.42260(14) 0.10380(5) 0.01106(17) 0.0295(4) Uani 1 1 d . . . H37A H 0.3979 0.0838 -0.0407 0.035 Uiso 1 1 calc R . . H37B H 0.3609 0.1191 -0.0202 0.035 Uiso 1 1 calc R . . C38 C 0.52316(15) 0.11663(5) -0.0248(2) 0.0378(5) Uani 1 1 d . . . H38A H 0.5831 0.1007 0.0002 0.045 Uiso 1 1 calc R . . H38B H 0.5022 0.1207 -0.1277 0.045 Uiso 1 1 calc R . . C39 C 0.56478(16) 0.14697(5) 0.0555(2) 0.0418(5) Uani 1 1 d . . . H39A H 0.6308 0.1545 0.0331 0.050 Uiso 1 1 calc R . . H39B H 0.5068 0.1634 0.0252 0.050 Uiso 1 1 calc R . . C40 C 0.59447(15) 0.14176(5) 0.2136(2) 0.0393(5) Uani 1 1 d . . . H40A H 0.6173 0.1620 0.2634 0.047 Uiso 1 1 calc R . . H40B H 0.6579 0.1270 0.2453 0.047 Uiso 1 1 calc R . . C41 C 0.49621(14) 0.12822(4) 0.25242(19) 0.0297(4) Uani 1 1 d . . . H41A H 0.5200 0.1237 0.3551 0.036 Uiso 1 1 calc R . . H41B H 0.4365 0.1442 0.2320 0.036 Uiso 1 1 calc R . . C42 C 0.37976(13) 0.07445(4) 0.40241(15) 0.0214(4) Uani 1 1 d . . . H42A H 0.4094 0.0949 0.4488 0.026 Uiso 1 1 calc R . . C43 C 0.47769(14) 0.05145(4) 0.45138(17) 0.0280(4) Uani 1 1 d . . . H43A H 0.4530 0.0301 0.4151 0.034 Uiso 1 1 calc R . . H43B H 0.5365 0.0581 0.4124 0.034 Uiso 1 1 calc R . . C44 C 0.52406(15) 0.05059(5) 0.61286(18) 0.0340(5) Uani 1 1 d . . . H44A H 0.5848 0.0349 0.6422 0.041 Uiso 1 1 calc R . . H44B H 0.5552 0.0715 0.6482 0.041 Uiso 1 1 calc R . . C45 C 0.43497(16) 0.04197(4) 0.67858(17) 0.0332(5) Uani 1 1 d . . . H45A H 0.4665 0.0431 0.7829 0.040 Uiso 1 1 calc R . . H45B H 0.4103 0.0200 0.6528 0.040 Uiso 1 1 calc R . . C46 C 0.33557(16) 0.06414(4) 0.62803(17) 0.0320(5) Uani 1 1 d . . . H46A H 0.3582 0.0856 0.6646 0.038 Uiso 1 1 calc R . . H46B H 0.2769 0.0569 0.6662 0.038 Uiso 1 1 calc R . . C47 C 0.28957(14) 0.06509(4) 0.46616(16) 0.0243(4) Uani 1 1 d . . . H47A H 0.2280 0.0805 0.4365 0.029 Uiso 1 1 calc R . . H47B H 0.2599 0.0441 0.4301 0.029 Uiso 1 1 calc R . . C48 C 0.29095(13) 0.04681(4) 0.10555(16) 0.0203(4) Uani 1 1 d . . . H48A H 0.2572 0.0539 0.0054 0.024 Uiso 1 1 calc R . . C49 C 0.38743(15) 0.02509(4) 0.10430(19) 0.0317(5) Uani 1 1 d . . . H49A H 0.4439 0.0375 0.0784 0.038 Uiso 1 1 calc R . . H49B H 0.4225 0.0163 0.2000 0.038 Uiso 1 1 calc R . . C50 C 0.34590(16) -0.00185(4) -0.0018(2) 0.0363(5) Uani 1 1 d . . . H50A H 0.3167 0.0069 -0.0985 0.044 Uiso 1 1 calc R . . H50B H 0.4083 -0.0160 0.0017 0.044 Uiso 1 1 calc R . . C51 C 0.25507(17) -0.02059(4) 0.03139(19) 0.0364(5) Uani 1 1 d . . . H51A H 0.2276 -0.0373 -0.0405 0.044 Uiso 1 1 calc R . . H51B H 0.2859 -0.0309 0.1249 0.044 Uiso 1 1 calc R . . C52 C 0.15958(16) 0.00075(4) 0.03248(19) 0.0315(5) Uani 1 1 d . . . H52A H 0.1030 -0.0117 0.0578 0.038 Uiso 1 1 calc R . . H52B H 0.1247 0.0096 -0.0632 0.038 Uiso 1 1 calc R . . C53 C 0.19986(14) 0.02770(4) 0.13876(17) 0.0266(4) Uani 1 1 d . . . H53A H 0.2291 0.0189 0.2355 0.032 Uiso 1 1 calc R . . H53B H 0.1369 0.0417 0.1350 0.032 Uiso 1 1 calc R . . O1S O 0.6472(3) 0.24408(11) 0.9542(5) 0.0923(17) Uani 0.50 1 d PU . . C1S C 0.6133(6) 0.2553(2) 0.8744(12) 0.270(3) Uani 0.50 1 d PU A 1 H1S1 H 0.6316 0.2777 0.8999 0.324 Uiso 0.50 1 calc PR A 1 H1S2 H 0.5329 0.2531 0.8584 0.324 Uiso 0.50 1 calc PR A 1 C2S C 0.6294(3) 0.25053(9) 0.7152(7) 0.243(3) Uani 0.50 1 d PU A 1 H2S1 H 0.5792 0.2648 0.6469 0.365 Uiso 0.50 1 calc PR A 1 H2S2 H 0.6122 0.2287 0.6839 0.365 Uiso 0.50 1 calc PR A 1 H2S3 H 0.7061 0.2553 0.7216 0.365 Uiso 0.50 1 calc PR A 1 C2SA C 0.6294(3) 0.25053(9) 0.7152(7) 0.243(3) Uani 0.50 1 d PU . 2 H2S4 H 0.5661 0.2541 0.7488 0.365 Uiso 0.50 1 calc PR . 2 H2S5 H 0.6950 0.2609 0.7789 0.365 Uiso 0.50 1 calc PR . 2 H2S6 H 0.6433 0.2278 0.7132 0.365 Uiso 0.50 1 calc PR . 2 C3S C 0.6026(4) 0.23515(14) 1.0576(8) 0.112(2) Uani 0.50 1 d PU . 2 H3S1 H 0.6174 0.2123 1.0711 0.134 Uiso 0.50 1 calc PR . 2 H3S2 H 0.5215 0.2372 1.0135 0.134 Uiso 0.50 1 calc PR . 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 O1 0.0444(7) 0.0317(7) 0.0224(6) -0.0090(5) -0.0063(5) 0.0136(6) Ru1 0.01837(5) 0.01224(5) 0.01383(4) -0.00005(4) 0.00322(4) 0.00082(5) P1 0.01797(16) 0.01296(17) 0.01733(16) 0.00139(13) 0.00562(13) 0.00082(14) P2 0.01942(17) 0.01315(17) 0.01667(16) 0.00114(13) 0.00333(13) 0.00100(15) C1 0.132(2) 0.0367(13) 0.0661(16) -0.0005(12) -0.0506(16) -0.0303(15) C2 0.0614(14) 0.1177(19) 0.0416(11) -0.0479(12) -0.0176(10) 0.0424(14) C3 0.0343(10) 0.0406(11) 0.0303(9) -0.0014(8) -0.0040(8) 0.0053(9) C4 0.0454(11) 0.0312(10) 0.0290(9) -0.0094(8) -0.0113(8) 0.0045(9) C5 0.0313(8) 0.0196(8) 0.0237(7) -0.0027(6) -0.0035(7) 0.0023(7) C6 0.0466(9) 0.0298(9) 0.0214(7) -0.0030(7) 0.0128(7) -0.0074(8) C7 0.0308(8) 0.0282(9) 0.0308(8) -0.0076(7) 0.0105(7) -0.0103(7) C8 0.0256(7) 0.0231(8) 0.0195(7) -0.0034(6) 0.0002(6) 0.0111(7) C9 0.0470(10) 0.0278(9) 0.0251(8) 0.0063(7) 0.0126(7) 0.0011(8) C10 0.0359(9) 0.0228(9) 0.0377(9) 0.0025(7) 0.0044(8) -0.0070(8) C11 0.0184(6) 0.0172(7) 0.0196(6) 0.0026(5) 0.0039(5) -0.0002(6) C12 0.0230(7) 0.0245(8) 0.0255(7) 0.0063(6) 0.0043(6) -0.0032(7) C13 0.0278(8) 0.0265(9) 0.0348(9) 0.0030(7) 0.0004(7) -0.0086(7) C14 0.0226(8) 0.0353(10) 0.0268(8) 0.0026(7) 0.0005(6) -0.0031(7) C15 0.0233(8) 0.0329(9) 0.0259(8) 0.0083(7) 0.0032(6) 0.0024(7) C16 0.0239(7) 0.0209(8) 0.0288(8) 0.0047(6) 0.0034(6) 0.0020(7) C17 0.0235(7) 0.0175(7) 0.0209(6) -0.0007(5) 0.0099(5) 0.0005(6) C18 0.0367(8) 0.0214(8) 0.0286(7) 0.0025(6) 0.0182(6) 0.0021(7) C19 0.0396(9) 0.0383(10) 0.0263(8) 0.0010(7) 0.0168(7) 0.0020(8) C20 0.0331(8) 0.0334(10) 0.0347(8) -0.0079(7) 0.0184(7) -0.0027(8) C21 0.0359(8) 0.0238(9) 0.0444(9) -0.0068(7) 0.0225(7) 0.0022(7) C22 0.0292(7) 0.0203(8) 0.0328(8) 0.0015(6) 0.0159(6) 0.0045(7) C23 0.0194(6) 0.0163(7) 0.0221(6) 0.0008(5) 0.0088(5) 0.0006(6) C24 0.0253(7) 0.0223(8) 0.0230(7) -0.0051(6) 0.0097(6) -0.0054(6) C25 0.0302(8) 0.0228(8) 0.0317(8) -0.0042(6) 0.0130(6) -0.0082(7) C26 0.0289(7) 0.0235(8) 0.0300(7) -0.0004(6) 0.0146(6) -0.0043(7) C27 0.0302(8) 0.0238(8) 0.0232(7) 0.0042(6) 0.0101(6) -0.0013(7) C28 0.0270(7) 0.0213(8) 0.0186(6) -0.0001(6) 0.0083(6) -0.0016(6) C29 0.0229(7) 0.0179(8) 0.0245(7) 0.0021(6) 0.0029(6) 0.0051(6) C30 0.0324(8) 0.0210(8) 0.0206(7) -0.0021(6) 0.0044(6) 0.0085(7) C31 0.0345(9) 0.0289(9) 0.0272(8) -0.0006(7) 0.0084(7) 0.0014(8) C32 0.0296(9) 0.0257(9) 0.0384(9) -0.0097(7) 0.0019(7) -0.0002(8) C33 0.0332(9) 0.0351(10) 0.0264(8) -0.0103(7) -0.0003(7) 0.0090(8) C34 0.0393(9) 0.0418(11) 0.0236(8) -0.0022(7) 0.0090(7) 0.0070(9) C35 0.0324(8) 0.0242(9) 0.0312(8) -0.0014(7) 0.0104(7) 0.0037(7) C36 0.0215(7) 0.0214(8) 0.0261(7) 0.0041(6) 0.0069(6) 0.0009(6) C37 0.0271(8) 0.0355(10) 0.0273(8) 0.0073(7) 0.0106(6) -0.0004(7) C38 0.0283(8) 0.0457(12) 0.0450(9) 0.0108(8) 0.0195(7) 0.0025(8) C39 0.0311(8) 0.0433(11) 0.0557(11) 0.0177(9) 0.0205(8) -0.0019(9) C40 0.0245(8) 0.0331(10) 0.0568(11) 0.0058(9) 0.0081(8) -0.0056(8) C41 0.0269(8) 0.0273(9) 0.0324(8) 0.0016(7) 0.0059(6) -0.0059(7) C42 0.0258(7) 0.0163(7) 0.0182(7) 0.0021(6) 0.0017(6) 0.0000(6) C43 0.0272(8) 0.0275(9) 0.0262(8) 0.0088(7) 0.0042(6) 0.0060(7) C44 0.0327(9) 0.0326(10) 0.0272(8) 0.0084(7) -0.0038(7) 0.0021(8) C45 0.0481(10) 0.0268(9) 0.0193(7) 0.0056(6) 0.0032(7) 0.0066(8) C46 0.0476(10) 0.0285(9) 0.0185(7) 0.0028(6) 0.0088(7) 0.0083(8) C47 0.0303(8) 0.0226(8) 0.0194(7) 0.0040(6) 0.0070(6) 0.0040(7) C48 0.0241(7) 0.0150(7) 0.0204(7) -0.0010(5) 0.0050(6) 0.0033(6) C49 0.0340(9) 0.0240(9) 0.0339(8) -0.0068(7) 0.0064(7) 0.0101(7) C50 0.0397(10) 0.0301(9) 0.0335(9) -0.0119(7) 0.0036(8) 0.0144(8) C51 0.0539(11) 0.0183(8) 0.0252(8) -0.0055(7) -0.0041(8) 0.0046(8) C52 0.0396(9) 0.0211(8) 0.0304(8) -0.0041(7) 0.0064(7) -0.0052(8) C53 0.0366(9) 0.0175(8) 0.0260(7) -0.0023(6) 0.0107(7) -0.0056(7) O1S 0.056(2) 0.098(3) 0.108(3) 0.031(3) 0.006(2) 0.023(2) C1S 0.184(4) 0.212(6) 0.540(8) -0.275(5) 0.292(4) -0.147(4) C2S 0.115(2) 0.093(2) 0.368(6) 0.117(3) -0.140(3) -0.0717(19) C2SA 0.115(2) 0.093(2) 0.368(6) 0.117(3) -0.140(3) -0.0717(19) C3S 0.050(3) 0.077(3) 0.219(6) -0.093(4) 0.058(3) -0.030(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 O1 C8 1.3208(19) . ? O1 Ru1 1.9938(13) . ? Ru1 C29 1.7178(16) . ? Ru1 P1 2.3875(7) . ? Ru1 P2 2.3964(7) . ? P1 C11 1.8591(15) . ? P1 C17 1.8598(17) . ? P1 C23 1.8605(17) . ? P2 C48 1.8540(16) . ? P2 C42 1.8572(16) . ? P2 C36 1.8638(18) . ? C1 C4 1.508(3) . ? C2 C4 1.541(4) . ? C3 C4 1.532(3) . ? C4 C5 1.539(2) . ? C5 C10 1.386(3) . ? C5 C6 1.391(3) . ? C6 C7 1.382(2) . ? C7 C8 1.395(3) . ? C8 C9 1.390(3) . ? C9 C10 1.385(2) . ? C11 C12 1.532(2) . ? C11 C16 1.539(2) . ? C12 C13 1.538(2) . ? C13 C14 1.529(2) . ? C14 C15 1.523(3) . ? C15 C16 1.534(2) . ? C17 C22 1.532(2) . ? C17 C18 1.534(2) . ? C18 C19 1.529(3) . ? C19 C20 1.525(3) . ? C20 C21 1.523(3) . ? C21 C22 1.538(3) . ? C23 C24 1.533(2) . ? C23 C28 1.541(2) . ? C24 C25 1.536(2) . ? C25 C26 1.522(3) . ? C26 C27 1.523(2) . ? C27 C28 1.532(2) . ? C29 C30 1.445(2) . ? C30 C35 1.387(3) . ? C30 C31 1.428(3) . ? C31 C32 1.383(2) . ? C32 C33 1.373(3) . ? C33 C34 1.405(3) . ? C34 C35 1.392(2) . ? C36 C41 1.533(2) . ? C36 C37 1.537(2) . ? C37 C38 1.536(3) . ? C38 C39 1.519(3) . ? C39 C40 1.517(3) . ? C40 C41 1.536(3) . ? C42 C47 1.533(3) . ? C42 C43 1.536(2) . ? C43 C44 1.529(2) . ? C44 C45 1.526(3) . ? C45 C46 1.528(3) . ? C46 C47 1.533(2) . ? C48 C53 1.537(2) . ? C48 C49 1.540(2) . ? C49 C50 1.532(2) . ? C50 C51 1.525(3) . ? C51 C52 1.520(3) . ? C52 C53 1.532(2) . ? O1S C1S 0.910(12) . ? O1S C3S 1.381(9) . ? C1S C2S 1.678(12) . ? C3S C2SA 1.617(9) 4_566 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C8 O1 Ru1 170.83(12) . . ? C29 Ru1 O1 176.42(7) . . ? C29 Ru1 P1 91.63(6) . . ? O1 Ru1 P1 90.36(4) . . ? C29 Ru1 P2 90.09(6) . . ? O1 Ru1 P2 87.67(4) . . ? P1 Ru1 P2 174.838(16) . . ? C11 P1 C17 111.25(8) . . ? C11 P1 C23 102.30(7) . . ? C17 P1 C23 102.92(7) . . ? C11 P1 Ru1 115.21(5) . . ? C17 P1 Ru1 112.52(5) . . ? C23 P1 Ru1 111.48(6) . . ? C48 P2 C42 110.43(7) . . ? C48 P2 C36 102.66(8) . . ? C42 P2 C36 103.14(7) . . ? C48 P2 Ru1 113.34(5) . . ? C42 P2 Ru1 115.08(6) . . ? C36 P2 Ru1 110.99(6) . . ? C1 C4 C3 107.80(19) . . ? C1 C4 C5 112.87(18) . . ? C3 C4 C5 108.52(16) . . ? C1 C4 C2 108.7(2) . . ? C3 C4 C2 108.61(18) . . ? C5 C4 C2 110.27(17) . . ? C10 C5 C6 116.42(15) . . ? C10 C5 C4 123.50(17) . . ? C6 C5 C4 120.01(17) . . ? C7 C6 C5 122.35(17) . . ? C6 C7 C8 120.80(17) . . ? O1 C8 C9 120.64(16) . . ? O1 C8 C7 122.21(16) . . ? C9 C8 C7 117.14(15) . . ? C10 C9 C8 121.37(18) . . ? C9 C10 C5 121.91(18) . . ? C12 C11 C16 109.82(13) . . ? C12 C11 P1 113.61(10) . . ? C16 C11 P1 117.84(11) . . ? C11 C12 C13 110.79(14) . . ? C14 C13 C12 111.58(15) . . ? C15 C14 C13 111.11(14) . . ? C14 C15 C16 110.88(14) . . ? C15 C16 C11 110.74(14) . . ? C22 C17 C18 109.63(14) . . ? C22 C17 P1 118.85(11) . . ? C18 C17 P1 112.96(11) . . ? C19 C18 C17 110.85(14) . . ? C20 C19 C18 111.26(14) . . ? C21 C20 C19 111.24(16) . . ? C20 C21 C22 111.84(15) . . ? C17 C22 C21 110.40(13) . . ? C24 C23 C28 109.46(13) . . ? C24 C23 P1 111.74(11) . . ? C28 C23 P1 110.30(11) . . ? C23 C24 C25 111.77(13) . . ? C26 C25 C24 110.95(14) . . ? C25 C26 C27 110.58(15) . . ? C26 C27 C28 110.95(13) . . ? C27 C28 C23 111.39(13) . . ? C30 C29 Ru1 176.40(14) . . ? C35 C30 C31 118.57(15) . . ? C35 C30 C29 119.96(16) . . ? C31 C30 C29 121.39(16) . . ? C32 C31 C30 120.22(18) . . ? C33 C32 C31 120.42(18) . . ? C32 C33 C34 120.32(16) . . ? C35 C34 C33 119.65(18) . . ? C30 C35 C34 120.81(18) . . ? C41 C36 C37 109.84(14) . . ? C41 C36 P2 111.27(13) . . ? C37 C36 P2 109.99(11) . . ? C38 C37 C36 111.28(13) . . ? C39 C38 C37 110.73(17) . . ? C40 C39 C38 110.75(17) . . ? C39 C40 C41 111.36(15) . . ? C36 C41 C40 112.30(16) . . ? C47 C42 C43 110.14(14) . . ? C47 C42 P2 113.66(10) . . ? C43 C42 P2 117.24(12) . . ? C44 C43 C42 110.59(15) . . ? C45 C44 C43 111.61(14) . . ? C44 C45 C46 111.29(15) . . ? C45 C46 C47 111.20(15) . . ? C46 C47 C42 111.04(14) . . ? C53 C48 C49 110.26(14) . . ? C53 C48 P2 112.52(12) . . ? C49 C48 P2 117.49(11) . . ? C50 C49 C48 110.56(14) . . ? C51 C50 C49 110.94(17) . . ? C52 C51 C50 110.88(15) . . ? C51 C52 C53 110.92(14) . . ? C52 C53 C48 110.71(15) . . ? C1S O1S C3S 127.1(8) . . ? O1S C1S C2S 126.7(9) . . ? O1S C3S C2SA 127.9(5) . 4_566 ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 28.34 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.970 _refine_diff_density_min -0.947 _refine_diff_density_rms 0.079