data_dal0917 _vrf_PLAT602_dal0917 ; RESPONSE: After location (and refinement) of three equivalents of solvent benzene, attempts to refine peaks of residual electron density (located near the crystallographic inversion center [1/2, 1/2, 0]) as disordered or partial-occupancy benzene carbon atoms were unsuccessful. The data were corrected for disordered electron density through use of the SQUEEZE procedure (Sluis, P. van der; Spek, A. L. Acta Crystallogr. 1990, A46, 194-201) as implemented in PLATON (Spek, A.L. Acta Crystallogr. 1990, A46, C34; Spek, A.L. J. Appl. Cryst. 2003, 36, 7-13. PLATON - a multipurpose crystallographic tool. Utrecht University, Utrecht, The Netherlands). A total solvent-accessible void volume of 426.0 cubic Angstroms with a total electron count of 83 (consistent with 1 molecule of solvent benzene, or one-half molecule per formula unit of the diruthenium complex molecule [in addition to the three equivalents of benzene successfully located and refined]) was found in the unit cell. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C74 H110 Cl2 P4 Ru2 Si2, 3.5(C6 H6)' _chemical_formula_sum 'C95 H131 Cl2 P4 Ru2 Si2' _chemical_formula_weight 1726.10 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' 'Si' 'Si' 0.0817 0.0704 '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 Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.6187(6) _cell_length_b 17.3802(7) _cell_length_c 20.6810(9) _cell_angle_alpha 109.0018(5) _cell_angle_beta 98.3716(5) _cell_angle_gamma 107.0762(5) _cell_volume 4576.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9975 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 27.50 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.252 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1822 _exptl_absorpt_coefficient_mu 0.527 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.7992 _exptl_absorpt_correction_T_max 0.8847 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 40048 _diffrn_reflns_av_R_equivalents 0.0219 _diffrn_reflns_av_sigmaI/netI 0.0349 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 27.52 _reflns_number_total 20697 _reflns_number_gt 16550 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'DIRDIF-2008 (Beurskens et al., 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0242P)^2^+8.8507P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20697 _refine_ls_number_parameters 919 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0586 _refine_ls_R_factor_gt 0.0380 _refine_ls_wR_factor_ref 0.1029 _refine_ls_wR_factor_gt 0.0852 _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_restrained_S_all 1.118 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.213468(16) -0.043211(13) 0.238204(11) 0.01953(5) Uani 1 1 d . . . Ru2 Ru 0.247596(15) 0.181045(13) 0.235422(11) 0.01870(5) Uani 1 1 d . . . Cl1 Cl 0.16036(5) 0.08051(4) 0.28752(4) 0.02826(14) Uani 1 1 d . . . Cl2 Cl 0.29788(5) 0.05486(4) 0.18464(4) 0.02755(14) Uani 1 1 d . . . P1 P 0.18961(5) -0.09103(4) 0.32551(4) 0.02067(14) Uani 1 1 d . . . P2 P 0.25361(5) -0.15305(4) 0.17185(4) 0.02179(14) Uani 1 1 d . . . P3 P 0.16307(5) 0.26909(4) 0.26877(4) 0.02006(13) Uani 1 1 d . . . P4 P 0.38212(5) 0.28286(4) 0.23421(4) 0.02307(14) Uani 1 1 d . . . Si1 Si 0.05430(6) -0.14040(5) 0.18922(4) 0.02286(15) Uani 1 1 d . . . Si2 Si 0.19731(6) 0.18074(5) 0.12598(4) 0.02242(15) Uani 1 1 d . . . C1 C -0.0348(2) -0.1248(2) 0.12346(16) 0.0336(7) Uani 1 1 d . . . H1A H -0.0076 -0.1228 0.0832 0.040 Uiso 1 1 calc R . . H1B H -0.0445 -0.0699 0.1465 0.040 Uiso 1 1 calc R . . H1C H -0.0987 -0.1736 0.1065 0.040 Uiso 1 1 calc R . . C2 C 0.1066(2) 0.07683(19) 0.05432(16) 0.0349(7) Uani 1 1 d . . . H2A H 0.1331 0.0301 0.0491 0.042 Uiso 1 1 calc R . . H2B H 0.0957 0.0849 0.0095 0.042 Uiso 1 1 calc R . . H2C H 0.0435 0.0610 0.0668 0.042 Uiso 1 1 calc R . . C11 C -0.0070(2) -0.14470(17) 0.26367(15) 0.0249(6) Uani 1 1 d . . . C12 C 0.0594(2) -0.11981(17) 0.32922(15) 0.0239(5) Uani 1 1 d . . . C13 C 0.0254(2) -0.12312(19) 0.38804(16) 0.0294(6) Uani 1 1 d . . . H13 H 0.0713 -0.1067 0.4321 0.035 Uiso 1 1 calc R . . C14 C -0.0761(2) -0.1505(2) 0.38215(18) 0.0358(7) Uani 1 1 d . . . H14 H -0.0996 -0.1525 0.4223 0.043 Uiso 1 1 calc R . . C15 C -0.1431(2) -0.1749(2) 0.31744(18) 0.0381(7) Uani 1 1 d . . . H15 H -0.2123 -0.1931 0.3134 0.046 Uiso 1 1 calc R . . C16 C -0.1088(2) -0.1726(2) 0.25876(17) 0.0350(7) Uani 1 1 d . . . H16 H -0.1551 -0.1903 0.2146 0.042 Uiso 1 1 calc R . . C21 C 0.0592(2) -0.25382(17) 0.14627(14) 0.0254(6) Uani 1 1 d . . . C22 C 0.1525(2) -0.25964(17) 0.14425(14) 0.0245(6) Uani 1 1 d . . . C23 C 0.1604(2) -0.34190(18) 0.11457(15) 0.0300(6) Uani 1 1 d . . . H23 H 0.2234 -0.3459 0.1127 0.036 Uiso 1 1 calc R . . C24 C 0.0756(3) -0.41746(19) 0.08793(16) 0.0377(8) Uani 1 1 d . . . H24 H 0.0812 -0.4730 0.0690 0.045 Uiso 1 1 calc R . . C25 C -0.0162(3) -0.4119(2) 0.08898(17) 0.0401(8) Uani 1 1 d . . . H25 H -0.0740 -0.4636 0.0698 0.048 Uiso 1 1 calc R . . C26 C -0.0248(2) -0.3313(2) 0.11790(16) 0.0337(7) Uani 1 1 d . . . H26 H -0.0885 -0.3283 0.1185 0.040 Uiso 1 1 calc R . . C31 C 0.2654(2) -0.00555(18) 0.41502(15) 0.0257(6) Uani 1 1 d . . . H31 H 0.2718 -0.0362 0.4479 0.031 Uiso 1 1 calc R . . C32 C 0.3703(2) 0.04005(19) 0.41087(16) 0.0318(6) Uani 1 1 d . . . H32A H 0.3985 -0.0045 0.3897 0.038 Uiso 1 1 calc R . . H32B H 0.3665 0.0722 0.3795 0.038 Uiso 1 1 calc R . . C33 C 0.4387(2) 0.1035(2) 0.48388(19) 0.0454(9) Uani 1 1 d . . . H33A H 0.5050 0.1331 0.4791 0.054 Uiso 1 1 calc R . . H33B H 0.4469 0.0710 0.5143 0.054 Uiso 1 1 calc R . . C34 C 0.3950(3) 0.1719(2) 0.5185(2) 0.0535(10) Uani 1 1 d . . . H34A H 0.4377 0.2103 0.5671 0.064 Uiso 1 1 calc R . . H34B H 0.3940 0.2087 0.4908 0.064 Uiso 1 1 calc R . . C35 C 0.2906(3) 0.1289(2) 0.52202(18) 0.0434(8) Uani 1 1 d . . . H35A H 0.2630 0.1744 0.5417 0.052 Uiso 1 1 calc R . . H35B H 0.2926 0.0977 0.5543 0.052 Uiso 1 1 calc R . . C36 C 0.2230(2) 0.06432(19) 0.44866(16) 0.0309(6) Uani 1 1 d . . . H36A H 0.2161 0.0963 0.4175 0.037 Uiso 1 1 calc R . . H36B H 0.1561 0.0357 0.4531 0.037 Uiso 1 1 calc R . . C41 C 0.2152(2) -0.19244(17) 0.32537(15) 0.0239(5) Uani 1 1 d . . . H41 H 0.2384 -0.2127 0.2819 0.029 Uiso 1 1 calc R . . C42 C 0.2984(2) -0.17929(19) 0.38719(18) 0.0359(7) Uani 1 1 d . . . H42A H 0.3591 -0.1308 0.3925 0.043 Uiso 1 1 calc R . . H42B H 0.2780 -0.1633 0.4318 0.043 Uiso 1 1 calc R . . C43 C 0.3211(3) -0.2629(2) 0.3738(2) 0.0454(9) Uani 1 1 d . . . H43A H 0.3470 -0.2758 0.3315 0.054 Uiso 1 1 calc R . . H43B H 0.3732 -0.2536 0.4150 0.054 Uiso 1 1 calc R . . C44 C 0.2305(3) -0.3401(2) 0.36249(19) 0.0427(8) Uani 1 1 d . . . H44A H 0.2092 -0.3306 0.4068 0.051 Uiso 1 1 calc R . . H44B H 0.2471 -0.3934 0.3505 0.051 Uiso 1 1 calc R . . C45 C 0.1460(3) -0.3527(2) 0.3030(2) 0.0419(8) Uani 1 1 d . . . H45A H 0.0859 -0.4008 0.2990 0.050 Uiso 1 1 calc R . . H45B H 0.1642 -0.3697 0.2575 0.050 Uiso 1 1 calc R . . C46 C 0.1228(2) -0.26934(19) 0.31604(17) 0.0330(7) Uani 1 1 d . . . H46A H 0.0695 -0.2791 0.2754 0.040 Uiso 1 1 calc R . . H46B H 0.0986 -0.2553 0.3592 0.040 Uiso 1 1 calc R . . C51 C 0.3763(2) -0.15237(18) 0.21463(17) 0.0294(6) Uani 1 1 d . . . H51 H 0.3789 -0.1334 0.2662 0.035 Uiso 1 1 calc R . . C52 C 0.4020(3) -0.2343(2) 0.1977(2) 0.0396(8) Uani 1 1 d . . . H52A H 0.4030 -0.2568 0.1474 0.048 Uiso 1 1 calc R . . H52B H 0.3508 -0.2801 0.2051 0.048 Uiso 1 1 calc R . . C53 C 0.5043(3) -0.2132(3) 0.2459(3) 0.0541(10) Uani 1 1 d . . . H53A H 0.5008 -0.1967 0.2958 0.065 Uiso 1 1 calc R . . H53B H 0.5217 -0.2662 0.2327 0.065 Uiso 1 1 calc R . . C54 C 0.5850(3) -0.1396(3) 0.2401(3) 0.0648(13) Uani 1 1 d . . . H54A H 0.6489 -0.1266 0.2732 0.078 Uiso 1 1 calc R . . H54B H 0.5929 -0.1578 0.1913 0.078 Uiso 1 1 calc R . . C55 C 0.5589(3) -0.0586(2) 0.2577(3) 0.0541(10) Uani 1 1 d . . . H55A H 0.6109 -0.0121 0.2517 0.065 Uiso 1 1 calc R . . H55B H 0.5572 -0.0376 0.3080 0.065 Uiso 1 1 calc R . . C56 C 0.4587(2) -0.0762(2) 0.2105(2) 0.0375(7) Uani 1 1 d . . . H56A H 0.4626 -0.0906 0.1608 0.045 Uiso 1 1 calc R . . H56B H 0.4421 -0.0229 0.2256 0.045 Uiso 1 1 calc R . . C61 C 0.2625(2) -0.15113(18) 0.08301(15) 0.0258(6) Uani 1 1 d . . . H61 H 0.3165 -0.0949 0.0918 0.031 Uiso 1 1 calc R . . C62 C 0.2886(3) -0.2248(2) 0.03447(16) 0.0339(7) Uani 1 1 d . . . H62A H 0.3540 -0.2222 0.0582 0.041 Uiso 1 1 calc R . . H62B H 0.2384 -0.2819 0.0265 0.041 Uiso 1 1 calc R . . C63 C 0.2922(3) -0.2181(2) -0.03698(18) 0.0446(8) Uani 1 1 d . . . H63A H 0.3469 -0.1639 -0.0296 0.054 Uiso 1 1 calc R . . H63B H 0.3057 -0.2683 -0.0676 0.054 Uiso 1 1 calc R . . C64 C 0.1946(3) -0.2173(3) -0.07390(18) 0.0528(10) Uani 1 1 d . . . H64A H 0.1997 -0.2108 -0.1192 0.063 Uiso 1 1 calc R . . H64B H 0.1406 -0.2735 -0.0848 0.063 Uiso 1 1 calc R . . C65 C 0.1703(3) -0.1425(3) -0.02686(18) 0.0438(8) Uani 1 1 d . . . H65A H 0.1055 -0.1442 -0.0507 0.053 Uiso 1 1 calc R . . H65B H 0.2216 -0.0861 -0.0192 0.053 Uiso 1 1 calc R . . C66 C 0.1663(2) -0.1491(2) 0.04453(15) 0.0311(6) Uani 1 1 d . . . H66A H 0.1105 -0.2028 0.0369 0.037 Uiso 1 1 calc R . . H66B H 0.1531 -0.0984 0.0749 0.037 Uiso 1 1 calc R . . C71 C 0.1450(2) 0.27083(17) 0.13620(14) 0.0234(5) Uani 1 1 d . . . C72 C 0.13674(19) 0.31640(17) 0.20347(14) 0.0218(5) Uani 1 1 d . . . C73 C 0.1014(2) 0.38507(18) 0.21357(16) 0.0273(6) Uani 1 1 d . . . H73 H 0.0943 0.4152 0.2589 0.033 Uiso 1 1 calc R . . C74 C 0.0765(2) 0.4094(2) 0.15762(17) 0.0340(7) Uani 1 1 d . . . H74 H 0.0546 0.4572 0.1651 0.041 Uiso 1 1 calc R . . C75 C 0.0836(3) 0.3641(2) 0.09120(17) 0.0365(7) Uani 1 1 d . . . H75 H 0.0656 0.3800 0.0528 0.044 Uiso 1 1 calc R . . C76 C 0.1171(2) 0.29538(19) 0.08063(16) 0.0316(6) Uani 1 1 d . . . H76 H 0.1212 0.2643 0.0346 0.038 Uiso 1 1 calc R . . C81 C 0.3100(2) 0.21325(19) 0.09154(16) 0.0302(6) Uani 1 1 d . . . C82 C 0.3995(2) 0.26214(19) 0.14481(17) 0.0304(6) Uani 1 1 d . . . C83 C 0.4879(3) 0.2954(2) 0.1275(2) 0.0438(8) Uani 1 1 d . . . H83 H 0.5480 0.3296 0.1640 0.053 Uiso 1 1 calc R . . C84 C 0.4875(3) 0.2784(3) 0.0579(2) 0.0561(11) Uani 1 1 d . . . H84 H 0.5476 0.3005 0.0463 0.067 Uiso 1 1 calc R . . C85 C 0.3998(3) 0.2291(3) 0.0042(2) 0.0553(11) Uani 1 1 d . . . H85 H 0.4003 0.2174 -0.0439 0.066 Uiso 1 1 calc R . . C86 C 0.3116(3) 0.1969(2) 0.02079(18) 0.0422(8) Uani 1 1 d . . . H86 H 0.2518 0.1635 -0.0161 0.051 Uiso 1 1 calc R . . C91 C 0.0356(2) 0.20778(18) 0.26940(15) 0.0242(5) Uani 1 1 d . . . H91 H 0.0435 0.1819 0.3056 0.029 Uiso 1 1 calc R . . C92 C -0.0202(2) 0.13102(19) 0.19831(15) 0.0295(6) Uani 1 1 d . . . H92A H 0.0217 0.0962 0.1845 0.035 Uiso 1 1 calc R . . H92B H -0.0341 0.1536 0.1612 0.035 Uiso 1 1 calc R . . C93 C -0.1183(2) 0.0724(2) 0.20323(19) 0.0395(7) Uani 1 1 d . . . H93A H -0.1544 0.0250 0.1561 0.047 Uiso 1 1 calc R . . H93B H -0.1038 0.0452 0.2368 0.047 Uiso 1 1 calc R . . C94 C -0.1836(2) 0.1232(2) 0.2278(2) 0.0448(8) Uani 1 1 d . . . H94A H -0.2420 0.0849 0.2360 0.054 Uiso 1 1 calc R . . H94B H -0.2080 0.1415 0.1902 0.054 Uiso 1 1 calc R . . C95 C -0.1276(2) 0.2039(2) 0.2961(2) 0.0427(8) Uani 1 1 d . . . H95A H -0.1134 0.1852 0.3356 0.051 Uiso 1 1 calc R . . H95B H -0.1703 0.2387 0.3074 0.051 Uiso 1 1 calc R . . C96 C -0.0297(2) 0.2615(2) 0.29009(18) 0.0334(7) Uani 1 1 d . . . H96A H -0.0438 0.2852 0.2538 0.040 Uiso 1 1 calc R . . H96B H 0.0058 0.3113 0.3361 0.040 Uiso 1 1 calc R . . C101 C 0.2222(2) 0.35386(18) 0.36100(15) 0.0270(6) Uani 1 1 d . . . H101 H 0.2951 0.3697 0.3659 0.032 Uiso 1 1 calc R . . C102 C 0.2032(3) 0.3117(2) 0.41457(15) 0.0342(7) Uani 1 1 d . . . H10A H 0.1328 0.2973 0.4153 0.041 Uiso 1 1 calc R . . H10B H 0.2161 0.2565 0.3997 0.041 Uiso 1 1 calc R . . C103 C 0.2697(3) 0.3726(2) 0.48898(17) 0.0450(9) Uani 1 1 d . . . H10C H 0.2532 0.3450 0.5229 0.054 Uiso 1 1 calc R . . H10D H 0.3400 0.3818 0.4894 0.054 Uiso 1 1 calc R . . C104 C 0.2567(3) 0.4602(2) 0.51242(18) 0.0487(9) Uani 1 1 d . . . H10E H 0.1886 0.4518 0.5176 0.058 Uiso 1 1 calc R . . H10F H 0.3039 0.4996 0.5593 0.058 Uiso 1 1 calc R . . C105 C 0.2744(3) 0.5022(2) 0.45963(17) 0.0438(8) Uani 1 1 d . . . H10G H 0.3450 0.5174 0.4591 0.053 Uiso 1 1 calc R . . H10H H 0.2607 0.5570 0.4748 0.053 Uiso 1 1 calc R . . C106 C 0.2083(3) 0.44155(19) 0.38414(16) 0.0354(7) Uani 1 1 d . . . H10I H 0.1378 0.4320 0.3831 0.042 Uiso 1 1 calc R . . H10J H 0.2256 0.4696 0.3507 0.042 Uiso 1 1 calc R . . C111 C 0.3967(2) 0.40257(17) 0.26551(16) 0.0275(6) Uani 1 1 d . . . H111 H 0.3365 0.4053 0.2823 0.033 Uiso 1 1 calc R . . C112 C 0.4850(3) 0.4665(2) 0.3291(2) 0.0465(9) Uani 1 1 d . . . H11A H 0.5474 0.4691 0.3152 0.056 Uiso 1 1 calc R . . H11B H 0.4849 0.4447 0.3678 0.056 Uiso 1 1 calc R . . C113 C 0.4816(3) 0.5585(2) 0.3565(2) 0.0539(11) Uani 1 1 d . . . H11C H 0.4223 0.5571 0.3746 0.065 Uiso 1 1 calc R . . H11D H 0.5412 0.5982 0.3962 0.065 Uiso 1 1 calc R . . C114 C 0.4776(3) 0.5927(2) 0.2979(2) 0.0519(10) Uani 1 1 d . . . H11E H 0.5400 0.5999 0.2831 0.062 Uiso 1 1 calc R . . H11F H 0.4715 0.6507 0.3159 0.062 Uiso 1 1 calc R . . C115 C 0.3896(3) 0.5299(2) 0.2341(2) 0.0503(9) Uani 1 1 d . . . H11G H 0.3900 0.5520 0.1956 0.060 Uiso 1 1 calc R . . H11H H 0.3269 0.5269 0.2479 0.060 Uiso 1 1 calc R . . C116 C 0.3942(3) 0.4383(2) 0.20717(19) 0.0424(8) Uani 1 1 d . . . H11I H 0.3355 0.3985 0.1667 0.051 Uiso 1 1 calc R . . H11J H 0.4543 0.4406 0.1900 0.051 Uiso 1 1 calc R . . C121 C 0.4953(2) 0.28243(19) 0.28914(18) 0.0336(7) Uani 1 1 d . . . H121 H 0.5494 0.3405 0.3032 0.040 Uiso 1 1 calc R . . C122 C 0.4739(2) 0.2729(2) 0.35739(18) 0.0393(8) Uani 1 1 d . . . H12A H 0.4532 0.3209 0.3832 0.047 Uiso 1 1 calc R . . H12B H 0.4185 0.2169 0.3447 0.047 Uiso 1 1 calc R . . C123 C 0.5654(3) 0.2751(3) 0.4059(2) 0.0602(12) Uani 1 1 d . . . H12C H 0.6190 0.3330 0.4221 0.072 Uiso 1 1 calc R . . H12D H 0.5484 0.2663 0.4482 0.072 Uiso 1 1 calc R . . C124 C 0.6014(3) 0.2040(3) 0.3666(3) 0.0677(14) Uani 1 1 d . . . H12E H 0.6623 0.2081 0.3978 0.081 Uiso 1 1 calc R . . H12F H 0.5500 0.1459 0.3542 0.081 Uiso 1 1 calc R . . C125 C 0.6231(3) 0.2131(3) 0.3003(3) 0.0636(13) Uani 1 1 d . . . H12G H 0.6436 0.1647 0.2748 0.076 Uiso 1 1 calc R . . H12H H 0.6791 0.2687 0.3132 0.076 Uiso 1 1 calc R . . C126 C 0.5334(2) 0.2116(2) 0.2509(2) 0.0454(9) Uani 1 1 d . . . H12I H 0.4797 0.1536 0.2335 0.054 Uiso 1 1 calc R . . H12J H 0.5523 0.2212 0.2093 0.054 Uiso 1 1 calc R . . C11S C -0.0071(3) 0.8486(3) 0.5567(2) 0.0492(9) Uani 1 1 d . . . H11S H -0.0765 0.8322 0.5515 0.059 Uiso 1 1 calc R . . C12S C 0.0555(3) 0.9324(3) 0.6001(2) 0.0525(10) Uani 1 1 d . . . H12S H 0.0298 0.9739 0.6253 0.063 Uiso 1 1 calc R . . C13S C 0.1558(3) 0.9553(3) 0.6065(2) 0.0568(10) Uani 1 1 d . . . H13S H 0.1995 1.0133 0.6359 0.068 Uiso 1 1 calc R . . C14S C 0.1936(3) 0.8954(3) 0.5710(2) 0.0552(10) Uani 1 1 d . . . H14S H 0.2631 0.9119 0.5762 0.066 Uiso 1 1 calc R . . C15S C 0.1312(3) 0.8122(3) 0.5283(2) 0.0527(10) Uani 1 1 d . . . H15S H 0.1572 0.7707 0.5037 0.063 Uiso 1 1 calc R . . C16S C 0.0301(3) 0.7884(3) 0.5209(2) 0.0500(9) Uani 1 1 d . . . H16S H -0.0135 0.7305 0.4911 0.060 Uiso 1 1 calc R . . C21S C 0.2444(4) 0.5440(3) 0.7083(3) 0.0730(14) Uani 1 1 d . . . H21S H 0.2856 0.5724 0.6850 0.088 Uiso 1 1 calc R . . C22S C 0.2172(4) 0.5917(3) 0.7623(3) 0.0699(13) Uani 1 1 d . . . H22S H 0.2412 0.6535 0.7781 0.084 Uiso 1 1 calc R . . C23S C 0.1568(4) 0.5518(4) 0.7932(3) 0.0891(19) Uani 1 1 d . . . H23S H 0.1364 0.5857 0.8304 0.107 Uiso 1 1 calc R . . C24S C 0.1233(4) 0.4625(4) 0.7725(3) 0.0874(18) Uani 1 1 d . . . H24S H 0.0807 0.4349 0.7954 0.105 Uiso 1 1 calc R . . C25S C 0.1524(4) 0.4138(3) 0.7182(3) 0.0778(15) Uani 1 1 d . . . H25S H 0.1300 0.3521 0.7030 0.093 Uiso 1 1 calc R . . C26S C 0.2135(4) 0.4553(4) 0.6865(3) 0.0789(15) Uani 1 1 d . . . H26S H 0.2348 0.4225 0.6492 0.095 Uiso 1 1 calc R . . C31S C 0.4294(4) 0.0182(3) -0.0374(3) 0.0634(12) Uani 1 1 d . . . H31S H 0.3806 0.0307 -0.0635 0.076 Uiso 1 1 calc R . . C32S C 0.4470(4) 0.0458(3) 0.0349(3) 0.0623(12) Uani 1 1 d . . . H32S H 0.4105 0.0772 0.0589 0.075 Uiso 1 1 calc R . . C33S C 0.5179(4) 0.0277(3) 0.0724(2) 0.0628(12) Uani 1 1 d . . . H33S H 0.5306 0.0468 0.1225 0.075 Uiso 1 1 calc R . . C41S C 0.0654(4) 0.5836(4) 0.5330(4) 0.0861(17) Uani 1 1 d . . . H41S H 0.1114 0.6421 0.5562 0.103 Uiso 1 1 calc R . . C42S C 0.0405(5) 0.5340(4) 0.5715(3) 0.0832(17) Uani 1 1 d . . . H42S H 0.0686 0.5579 0.6213 0.100 Uiso 1 1 calc R . . C43S C -0.0257(5) 0.4494(4) 0.5377(4) 0.0831(17) Uani 1 1 d . . . H43S H -0.0433 0.4143 0.5641 0.100 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 0.02264(11) 0.01478(10) 0.02061(10) 0.00682(8) 0.00443(8) 0.00679(8) Ru2 0.01931(10) 0.01495(10) 0.02176(11) 0.00676(8) 0.00442(8) 0.00707(8) Cl1 0.0373(4) 0.0241(3) 0.0359(4) 0.0174(3) 0.0194(3) 0.0176(3) Cl2 0.0342(4) 0.0172(3) 0.0379(4) 0.0127(3) 0.0186(3) 0.0119(3) P1 0.0225(3) 0.0179(3) 0.0203(3) 0.0070(3) 0.0030(3) 0.0073(3) P2 0.0254(3) 0.0164(3) 0.0228(3) 0.0071(3) 0.0050(3) 0.0079(3) P3 0.0221(3) 0.0187(3) 0.0210(3) 0.0080(3) 0.0050(3) 0.0097(3) P4 0.0204(3) 0.0176(3) 0.0302(4) 0.0082(3) 0.0062(3) 0.0071(3) Si1 0.0235(4) 0.0208(4) 0.0205(4) 0.0068(3) 0.0017(3) 0.0063(3) Si2 0.0266(4) 0.0181(3) 0.0211(4) 0.0062(3) 0.0052(3) 0.0082(3) C1 0.0339(16) 0.0369(17) 0.0283(15) 0.0140(13) 0.0004(12) 0.0131(13) C2 0.0429(18) 0.0233(14) 0.0254(15) 0.0039(12) -0.0003(13) 0.0048(13) C11 0.0247(14) 0.0211(13) 0.0284(14) 0.0090(11) 0.0058(11) 0.0089(11) C12 0.0239(13) 0.0223(13) 0.0265(14) 0.0106(11) 0.0064(11) 0.0085(11) C13 0.0339(16) 0.0322(15) 0.0273(14) 0.0145(12) 0.0099(12) 0.0154(13) C14 0.0359(17) 0.0418(18) 0.0387(17) 0.0216(15) 0.0192(14) 0.0154(14) C15 0.0250(15) 0.0437(18) 0.0448(19) 0.0176(15) 0.0127(14) 0.0093(14) C16 0.0274(15) 0.0351(16) 0.0356(17) 0.0110(13) 0.0015(13) 0.0081(13) C21 0.0298(15) 0.0202(13) 0.0206(13) 0.0066(10) 0.0023(11) 0.0051(11) C22 0.0331(15) 0.0181(12) 0.0182(12) 0.0072(10) 0.0026(11) 0.0055(11) C23 0.0421(17) 0.0220(14) 0.0263(14) 0.0091(11) 0.0117(13) 0.0112(12) C24 0.061(2) 0.0169(13) 0.0290(16) 0.0059(12) 0.0111(15) 0.0094(14) C25 0.052(2) 0.0234(15) 0.0295(16) 0.0052(12) 0.0088(14) -0.0012(14) C26 0.0321(16) 0.0279(15) 0.0286(15) 0.0073(12) 0.0050(12) -0.0005(12) C31 0.0284(14) 0.0208(13) 0.0240(13) 0.0052(11) 0.0016(11) 0.0104(11) C32 0.0276(15) 0.0250(14) 0.0333(16) 0.0040(12) 0.0039(12) 0.0064(12) C33 0.0289(17) 0.0422(19) 0.0413(19) -0.0019(15) -0.0023(14) 0.0062(14) C34 0.045(2) 0.0342(19) 0.048(2) -0.0109(16) 0.0008(17) 0.0043(16) C35 0.048(2) 0.0336(17) 0.0304(17) -0.0051(14) 0.0050(15) 0.0116(15) C36 0.0329(16) 0.0271(15) 0.0290(15) 0.0051(12) 0.0061(12) 0.0134(12) C41 0.0288(14) 0.0186(12) 0.0250(13) 0.0090(11) 0.0053(11) 0.0100(11) C42 0.0389(17) 0.0238(15) 0.0401(17) 0.0109(13) -0.0033(14) 0.0131(13) C43 0.049(2) 0.0373(18) 0.056(2) 0.0212(17) 0.0020(17) 0.0268(16) C44 0.064(2) 0.0304(17) 0.0453(19) 0.0194(15) 0.0147(17) 0.0280(17) C45 0.050(2) 0.0233(15) 0.053(2) 0.0174(15) 0.0125(17) 0.0119(14) C46 0.0352(17) 0.0229(14) 0.0387(17) 0.0139(13) 0.0040(13) 0.0082(12) C51 0.0255(14) 0.0246(14) 0.0354(16) 0.0124(12) 0.0021(12) 0.0076(11) C52 0.0403(18) 0.0328(17) 0.050(2) 0.0185(15) 0.0089(15) 0.0185(14) C53 0.043(2) 0.050(2) 0.085(3) 0.040(2) 0.012(2) 0.0267(18) C54 0.034(2) 0.069(3) 0.106(4) 0.049(3) 0.013(2) 0.026(2) C55 0.0276(17) 0.043(2) 0.086(3) 0.031(2) 0.0023(18) 0.0056(15) C56 0.0256(15) 0.0330(16) 0.059(2) 0.0250(16) 0.0098(14) 0.0103(13) C61 0.0326(15) 0.0210(13) 0.0252(14) 0.0084(11) 0.0085(11) 0.0118(11) C62 0.0447(18) 0.0291(15) 0.0303(16) 0.0073(12) 0.0144(14) 0.0195(14) C63 0.063(2) 0.048(2) 0.0341(18) 0.0168(16) 0.0261(17) 0.0272(18) C64 0.073(3) 0.064(3) 0.0268(17) 0.0167(17) 0.0175(18) 0.032(2) C65 0.057(2) 0.057(2) 0.0319(17) 0.0258(16) 0.0142(16) 0.0296(19) C66 0.0367(17) 0.0309(15) 0.0247(14) 0.0108(12) 0.0052(12) 0.0123(13) C71 0.0246(13) 0.0201(12) 0.0243(13) 0.0085(10) 0.0040(10) 0.0078(10) C72 0.0218(13) 0.0184(12) 0.0245(13) 0.0100(10) 0.0023(10) 0.0063(10) C73 0.0284(15) 0.0247(14) 0.0297(15) 0.0098(12) 0.0051(12) 0.0129(12) C74 0.0403(17) 0.0281(15) 0.0387(17) 0.0153(13) 0.0048(14) 0.0198(13) C75 0.052(2) 0.0326(16) 0.0291(16) 0.0179(13) 0.0034(14) 0.0187(15) C76 0.0426(18) 0.0280(15) 0.0233(14) 0.0097(12) 0.0067(12) 0.0131(13) C81 0.0393(17) 0.0271(14) 0.0314(15) 0.0132(12) 0.0154(13) 0.0172(13) C82 0.0319(16) 0.0242(14) 0.0419(17) 0.0147(13) 0.0193(13) 0.0132(12) C83 0.0398(19) 0.0407(19) 0.059(2) 0.0240(17) 0.0264(17) 0.0149(15) C84 0.056(3) 0.062(3) 0.075(3) 0.039(2) 0.046(2) 0.028(2) C85 0.076(3) 0.067(3) 0.054(2) 0.039(2) 0.043(2) 0.040(2) C86 0.058(2) 0.046(2) 0.0346(17) 0.0186(15) 0.0226(16) 0.0281(18) C91 0.0209(13) 0.0285(14) 0.0265(14) 0.0134(11) 0.0064(11) 0.0105(11) C92 0.0236(14) 0.0318(15) 0.0290(15) 0.0125(12) 0.0031(11) 0.0055(12) C93 0.0266(16) 0.0403(18) 0.0439(19) 0.0160(15) 0.0072(14) 0.0030(13) C94 0.0252(16) 0.053(2) 0.059(2) 0.0301(19) 0.0097(15) 0.0096(15) C95 0.0279(16) 0.056(2) 0.054(2) 0.0261(18) 0.0184(15) 0.0201(16) C96 0.0269(15) 0.0373(17) 0.0432(18) 0.0171(14) 0.0131(13) 0.0183(13) C101 0.0319(15) 0.0219(13) 0.0262(14) 0.0070(11) 0.0043(11) 0.0127(12) C102 0.0477(19) 0.0289(15) 0.0254(15) 0.0101(12) 0.0061(13) 0.0155(14) C103 0.064(2) 0.044(2) 0.0254(16) 0.0133(14) 0.0022(15) 0.0221(18) C104 0.066(3) 0.042(2) 0.0241(16) -0.0004(14) 0.0061(16) 0.0178(18) C105 0.060(2) 0.0279(16) 0.0284(16) -0.0008(13) 0.0006(15) 0.0137(16) C106 0.0479(19) 0.0253(15) 0.0290(15) 0.0050(12) 0.0049(14) 0.0166(14) C111 0.0256(14) 0.0181(13) 0.0351(16) 0.0082(11) 0.0056(12) 0.0065(11) C112 0.051(2) 0.0219(15) 0.050(2) 0.0072(14) -0.0122(17) 0.0092(14) C113 0.063(3) 0.0229(16) 0.054(2) 0.0024(15) -0.0120(19) 0.0127(16) C114 0.058(2) 0.0233(16) 0.071(3) 0.0168(17) 0.013(2) 0.0137(16) C115 0.069(3) 0.0299(17) 0.054(2) 0.0216(16) 0.0083(19) 0.0198(17) C116 0.057(2) 0.0250(16) 0.046(2) 0.0151(14) 0.0114(17) 0.0154(15) C121 0.0220(14) 0.0212(14) 0.053(2) 0.0118(13) 0.0032(13) 0.0078(11) C122 0.0375(18) 0.0289(16) 0.0444(19) 0.0130(14) -0.0075(14) 0.0126(14) C123 0.049(2) 0.040(2) 0.074(3) 0.022(2) -0.024(2) 0.0113(17) C124 0.042(2) 0.051(2) 0.109(4) 0.041(3) -0.010(2) 0.0194(19) C125 0.0257(18) 0.039(2) 0.129(4) 0.034(2) 0.012(2) 0.0196(16) C126 0.0286(17) 0.0307(17) 0.079(3) 0.0180(17) 0.0152(17) 0.0163(14) C11S 0.051(2) 0.060(2) 0.057(2) 0.040(2) 0.0192(18) 0.0273(19) C12S 0.070(3) 0.050(2) 0.060(2) 0.031(2) 0.028(2) 0.037(2) C13S 0.064(3) 0.047(2) 0.062(3) 0.023(2) 0.017(2) 0.023(2) C14S 0.052(2) 0.067(3) 0.066(3) 0.042(2) 0.022(2) 0.027(2) C15S 0.077(3) 0.066(3) 0.049(2) 0.037(2) 0.036(2) 0.046(2) C16S 0.069(3) 0.048(2) 0.041(2) 0.0252(17) 0.0141(18) 0.024(2) C21S 0.069(3) 0.066(3) 0.079(3) 0.030(3) 0.037(3) 0.008(2) C22S 0.059(3) 0.055(3) 0.076(3) 0.013(2) 0.017(2) 0.007(2) C23S 0.078(4) 0.080(4) 0.069(3) -0.006(3) 0.035(3) 0.004(3) C24S 0.092(4) 0.085(4) 0.060(3) 0.024(3) 0.038(3) -0.006(3) C25S 0.092(4) 0.049(3) 0.072(3) 0.021(2) 0.010(3) 0.007(3) C26S 0.089(4) 0.073(3) 0.071(3) 0.012(3) 0.044(3) 0.032(3) C31S 0.079(3) 0.044(2) 0.079(3) 0.030(2) 0.033(3) 0.027(2) C32S 0.081(3) 0.041(2) 0.080(3) 0.025(2) 0.052(3) 0.027(2) C33S 0.097(4) 0.038(2) 0.063(3) 0.024(2) 0.045(3) 0.022(2) C41S 0.087(4) 0.056(3) 0.107(5) 0.017(3) 0.032(4) 0.028(3) C42S 0.100(4) 0.094(4) 0.071(3) 0.017(3) 0.026(3) 0.071(4) C43S 0.109(5) 0.077(4) 0.105(5) 0.045(3) 0.064(4) 0.062(4) _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 P2 2.2490(7) . ? Ru1 P1 2.2501(7) . ? Ru1 Si1 2.2770(8) . ? Ru1 Cl2 2.4591(7) . ? Ru1 Cl1 2.4597(7) . ? Ru2 P4 2.2358(7) . ? Ru2 P3 2.2395(7) . ? Ru2 Si2 2.2733(8) . ? Ru2 Cl2 2.4748(7) . ? Ru2 Cl1 2.4815(7) . ? P1 C12 1.840(3) . ? P1 C31 1.872(3) . ? P1 C41 1.905(3) . ? P2 C22 1.844(3) . ? P2 C61 1.871(3) . ? P2 C51 1.876(3) . ? P3 C72 1.846(3) . ? P3 C91 1.859(3) . ? P3 C101 1.870(3) . ? P4 C82 1.836(3) . ? P4 C121 1.869(3) . ? P4 C111 1.901(3) . ? Si1 C1 1.885(3) . ? Si1 C11 1.902(3) . ? Si1 C21 1.908(3) . ? Si2 C2 1.869(3) . ? Si2 C81 1.896(3) . ? Si2 C71 1.902(3) . ? C11 C12 1.399(4) . ? C11 C16 1.399(4) . ? C12 C13 1.391(4) . ? C13 C14 1.392(4) . ? C14 C15 1.391(5) . ? C15 C16 1.387(5) . ? C21 C22 1.402(4) . ? C21 C26 1.404(4) . ? C22 C23 1.407(4) . ? C23 C24 1.392(4) . ? C24 C25 1.377(5) . ? C25 C26 1.385(5) . ? C31 C32 1.536(4) . ? C31 C36 1.537(4) . ? C32 C33 1.525(4) . ? C33 C34 1.536(5) . ? C34 C35 1.513(5) . ? C35 C36 1.531(4) . ? C41 C46 1.531(4) . ? C41 C42 1.537(4) . ? C42 C43 1.532(4) . ? C43 C44 1.506(5) . ? C44 C45 1.520(5) . ? C45 C46 1.533(4) . ? C51 C52 1.523(4) . ? C51 C56 1.542(4) . ? C52 C53 1.541(5) . ? C53 C54 1.516(6) . ? C54 C55 1.511(6) . ? C55 C56 1.523(5) . ? C61 C66 1.528(4) . ? C61 C62 1.534(4) . ? C62 C63 1.527(4) . ? C63 C64 1.522(5) . ? C64 C65 1.521(5) . ? C65 C66 1.526(4) . ? C71 C76 1.398(4) . ? C71 C72 1.401(4) . ? C72 C73 1.403(4) . ? C73 C74 1.392(4) . ? C74 C75 1.380(4) . ? C75 C76 1.385(4) . ? C81 C86 1.402(4) . ? C81 C82 1.402(4) . ? C82 C83 1.401(4) . ? C83 C84 1.371(5) . ? C84 C85 1.390(6) . ? C85 C86 1.387(5) . ? C91 C92 1.530(4) . ? C91 C96 1.533(4) . ? C92 C93 1.535(4) . ? C93 C94 1.515(5) . ? C94 C95 1.526(5) . ? C95 C96 1.535(4) . ? C101 C106 1.526(4) . ? C101 C102 1.530(4) . ? C102 C103 1.527(4) . ? C103 C104 1.519(5) . ? C104 C105 1.510(5) . ? C105 C106 1.540(4) . ? C111 C116 1.527(4) . ? C111 C112 1.530(4) . ? C112 C113 1.531(5) . ? C113 C114 1.514(6) . ? C114 C115 1.527(5) . ? C115 C116 1.531(4) . ? C121 C126 1.531(4) . ? C121 C122 1.539(5) . ? C122 C123 1.532(4) . ? C123 C124 1.522(6) . ? C124 C125 1.498(7) . ? C125 C126 1.529(5) . ? C11S C16S 1.373(5) . ? C11S C12S 1.375(6) . ? C12S C13S 1.376(6) . ? C13S C14S 1.373(6) . ? C14S C15S 1.365(6) . ? C15S C16S 1.383(6) . ? C21S C22S 1.345(7) . ? C21S C26S 1.365(7) . ? C22S C23S 1.328(7) . ? C23S C24S 1.375(8) . ? C24S C25S 1.375(7) . ? C25S C26S 1.359(7) . ? C31S C32S 1.370(6) . ? C31S C33S 1.378(6) 2_655 ? C32S C33S 1.376(7) . ? C33S C31S 1.378(6) 2_655 ? C41S C43S 1.348(8) 2_566 ? C41S C42S 1.362(8) . ? C42S C43S 1.373(8) . ? C43S C41S 1.348(8) 2_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 P2 Ru1 P1 97.05(3) . . ? P2 Ru1 Si1 84.70(3) . . ? P1 Ru1 Si1 79.60(3) . . ? P2 Ru1 Cl2 92.05(2) . . ? P1 Ru1 Cl2 155.97(3) . . ? Si1 Ru1 Cl2 123.52(3) . . ? P2 Ru1 Cl1 168.13(3) . . ? P1 Ru1 Cl1 93.90(2) . . ? Si1 Ru1 Cl1 92.80(3) . . ? Cl2 Ru1 Cl1 79.64(2) . . ? P4 Ru2 P3 96.52(3) . . ? P4 Ru2 Si2 79.39(3) . . ? P3 Ru2 Si2 84.79(3) . . ? P4 Ru2 Cl2 96.58(2) . . ? P3 Ru2 Cl2 165.33(3) . . ? Si2 Ru2 Cl2 91.14(3) . . ? P4 Ru2 Cl1 152.10(3) . . ? P3 Ru2 Cl1 92.45(2) . . ? Si2 Ru2 Cl1 127.85(3) . . ? Cl2 Ru2 Cl1 78.92(2) . . ? Ru1 Cl1 Ru2 100.61(2) . . ? Ru1 Cl2 Ru2 100.82(2) . . ? C12 P1 C31 106.03(13) . . ? C12 P1 C41 101.87(12) . . ? C31 P1 C41 103.56(12) . . ? C12 P1 Ru1 111.56(9) . . ? C31 P1 Ru1 111.94(10) . . ? C41 P1 Ru1 120.51(9) . . ? C22 P2 C61 100.13(12) . . ? C22 P2 C51 112.46(13) . . ? C61 P2 C51 105.70(14) . . ? C22 P2 Ru1 111.42(10) . . ? C61 P2 Ru1 113.19(9) . . ? C51 P2 Ru1 113.13(10) . . ? C72 P3 C91 101.51(12) . . ? C72 P3 C101 112.58(12) . . ? C91 P3 C101 105.13(13) . . ? C72 P3 Ru2 112.14(9) . . ? C91 P3 Ru2 111.91(9) . . ? C101 P3 Ru2 112.81(9) . . ? C82 P4 C121 106.41(15) . . ? C82 P4 C111 100.94(13) . . ? C121 P4 C111 104.62(13) . . ? C82 P4 Ru2 112.60(10) . . ? C121 P4 Ru2 109.33(10) . . ? C111 P4 Ru2 121.67(10) . . ? C1 Si1 C11 105.51(14) . . ? C1 Si1 C21 108.29(13) . . ? C11 Si1 C21 105.47(12) . . ? C1 Si1 Ru1 120.50(11) . . ? C11 Si1 Ru1 108.42(9) . . ? C21 Si1 Ru1 107.70(9) . . ? C2 Si2 C81 106.10(14) . . ? C2 Si2 C71 109.16(14) . . ? C81 Si2 C71 105.47(12) . . ? C2 Si2 Ru2 118.35(10) . . ? C81 Si2 Ru2 109.02(10) . . ? C71 Si2 Ru2 108.02(9) . . ? C12 C11 C16 118.3(3) . . ? C12 C11 Si1 114.3(2) . . ? C16 C11 Si1 127.3(2) . . ? C13 C12 C11 120.9(3) . . ? C13 C12 P1 126.0(2) . . ? C11 C12 P1 112.9(2) . . ? C12 C13 C14 119.8(3) . . ? C15 C14 C13 119.9(3) . . ? C16 C15 C14 120.1(3) . . ? C15 C16 C11 121.0(3) . . ? C22 C21 C26 118.5(3) . . ? C22 C21 Si1 117.8(2) . . ? C26 C21 Si1 123.7(2) . . ? C21 C22 C23 120.0(3) . . ? C21 C22 P2 113.9(2) . . ? C23 C22 P2 125.7(2) . . ? C24 C23 C22 120.0(3) . . ? C25 C24 C23 120.2(3) . . ? C24 C25 C26 120.3(3) . . ? C25 C26 C21 121.0(3) . . ? C32 C31 C36 108.8(2) . . ? C32 C31 P1 109.40(19) . . ? C36 C31 P1 116.1(2) . . ? C33 C32 C31 111.7(3) . . ? C32 C33 C34 110.1(3) . . ? C35 C34 C33 111.3(3) . . ? C34 C35 C36 111.5(3) . . ? C35 C36 C31 110.9(3) . . ? C46 C41 C42 109.1(2) . . ? C46 C41 P1 114.22(19) . . ? C42 C41 P1 116.75(19) . . ? C43 C42 C41 110.6(3) . . ? C44 C43 C42 112.1(3) . . ? C43 C44 C45 110.9(3) . . ? C44 C45 C46 111.6(3) . . ? C41 C46 C45 110.9(3) . . ? C52 C51 C56 111.7(3) . . ? C52 C51 P2 122.9(2) . . ? C56 C51 P2 107.8(2) . . ? C51 C52 C53 110.0(3) . . ? C54 C53 C52 112.1(3) . . ? C55 C54 C53 110.4(3) . . ? C54 C55 C56 111.8(3) . . ? C55 C56 C51 111.0(3) . . ? C66 C61 C62 109.9(2) . . ? C66 C61 P2 109.7(2) . . ? C62 C61 P2 116.1(2) . . ? C63 C62 C61 111.9(3) . . ? C64 C63 C62 111.2(3) . . ? C65 C64 C63 110.4(3) . . ? C64 C65 C66 110.6(3) . . ? C65 C66 C61 112.5(3) . . ? C76 C71 C72 118.6(2) . . ? C76 C71 Si2 123.3(2) . . ? C72 C71 Si2 118.1(2) . . ? C71 C72 C73 119.7(2) . . ? C71 C72 P3 113.53(19) . . ? C73 C72 P3 126.4(2) . . ? C74 C73 C72 120.4(3) . . ? C75 C74 C73 120.0(3) . . ? C74 C75 C76 119.9(3) . . ? C75 C76 C71 121.4(3) . . ? C86 C81 C82 118.5(3) . . ? C86 C81 Si2 127.3(3) . . ? C82 C81 Si2 114.2(2) . . ? C83 C82 C81 120.5(3) . . ? C83 C82 P4 126.8(3) . . ? C81 C82 P4 112.5(2) . . ? C84 C83 C82 119.9(4) . . ? C83 C84 C85 120.6(4) . . ? C86 C85 C84 120.1(4) . . ? C85 C86 C81 120.5(4) . . ? C92 C91 C96 109.1(2) . . ? C92 C91 P3 111.37(19) . . ? C96 C91 P3 116.3(2) . . ? C91 C92 C93 110.8(3) . . ? C94 C93 C92 111.9(3) . . ? C93 C94 C95 111.7(3) . . ? C94 C95 C96 112.3(3) . . ? C91 C96 C95 110.0(3) . . ? C106 C101 C102 110.9(2) . . ? C106 C101 P3 121.8(2) . . ? C102 C101 P3 109.61(19) . . ? C103 C102 C101 111.2(3) . . ? C104 C103 C102 111.3(3) . . ? C105 C104 C103 111.3(3) . . ? C104 C105 C106 112.1(3) . . ? C101 C106 C105 110.6(3) . . ? C116 C111 C112 109.1(3) . . ? C116 C111 P4 114.8(2) . . ? C112 C111 P4 116.4(2) . . ? C111 C112 C113 112.0(3) . . ? C114 C113 C112 110.8(3) . . ? C113 C114 C115 110.7(3) . . ? C114 C115 C116 110.9(3) . . ? C111 C116 C115 111.4(3) . . ? C126 C121 C122 109.9(3) . . ? C126 C121 P4 114.4(2) . . ? C122 C121 P4 109.1(2) . . ? C123 C122 C121 111.6(3) . . ? C124 C123 C122 110.5(3) . . ? C125 C124 C123 110.8(3) . . ? C124 C125 C126 112.4(3) . . ? C125 C126 C121 111.1(3) . . ? C16S C11S C12S 120.6(4) . . ? C11S C12S C13S 119.0(4) . . ? C14S C13S C12S 120.8(4) . . ? C15S C14S C13S 119.9(4) . . ? C14S C15S C16S 120.0(4) . . ? C11S C16S C15S 119.7(4) . . ? C22S C21S C26S 120.9(5) . . ? C23S C22S C21S 119.7(5) . . ? C22S C23S C24S 121.2(5) . . ? C25S C24S C23S 119.1(5) . . ? C26S C25S C24S 119.1(5) . . ? C25S C26S C21S 119.9(5) . . ? C32S C31S C33S 120.3(5) . 2_655 ? C31S C32S C33S 119.6(4) . . ? C32S C33S C31S 120.0(4) . 2_655 ? C43S C41S C42S 120.8(6) 2_566 . ? C41S C42S C43S 119.6(6) . . ? C41S C43S C42S 119.7(6) 2_566 . ? 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 P2 Ru1 Cl1 Ru2 -47.05(14) . . . . ? P1 Ru1 Cl1 Ru2 155.72(3) . . . . ? Si1 Ru1 Cl1 Ru2 -124.52(3) . . . . ? Cl2 Ru1 Cl1 Ru2 -0.94(3) . . . . ? P4 Ru2 Cl1 Ru1 -82.14(6) . . . . ? P3 Ru2 Cl1 Ru1 168.97(3) . . . . ? Si2 Ru2 Cl1 Ru1 83.67(4) . . . . ? Cl2 Ru2 Cl1 Ru1 0.94(3) . . . . ? P2 Ru1 Cl2 Ru2 172.41(3) . . . . ? P1 Ru1 Cl2 Ru2 -75.14(7) . . . . ? Si1 Ru1 Cl2 Ru2 87.41(3) . . . . ? Cl1 Ru1 Cl2 Ru2 0.94(3) . . . . ? P4 Ru2 Cl2 Ru1 151.19(3) . . . . ? P3 Ru2 Cl2 Ru1 -55.78(11) . . . . ? Si2 Ru2 Cl2 Ru1 -129.36(3) . . . . ? Cl1 Ru2 Cl2 Ru1 -0.94(3) . . . . ? P2 Ru1 P1 C12 -115.15(10) . . . . ? Si1 Ru1 P1 C12 -31.89(10) . . . . ? Cl2 Ru1 P1 C12 133.39(10) . . . . ? Cl1 Ru1 P1 C12 60.25(10) . . . . ? P2 Ru1 P1 C31 126.22(10) . . . . ? Si1 Ru1 P1 C31 -150.52(10) . . . . ? Cl2 Ru1 P1 C31 14.76(12) . . . . ? Cl1 Ru1 P1 C31 -58.38(10) . . . . ? P2 Ru1 P1 C41 4.16(10) . . . . ? Si1 Ru1 P1 C41 87.42(10) . . . . ? Cl2 Ru1 P1 C41 -107.30(11) . . . . ? Cl1 Ru1 P1 C41 179.56(10) . . . . ? P1 Ru1 P2 C22 59.35(9) . . . . ? Si1 Ru1 P2 C22 -19.46(9) . . . . ? Cl2 Ru1 P2 C22 -142.94(9) . . . . ? Cl1 Ru1 P2 C22 -97.75(15) . . . . ? P1 Ru1 P2 C61 171.28(10) . . . . ? Si1 Ru1 P2 C61 92.47(10) . . . . ? Cl2 Ru1 P2 C61 -31.01(10) . . . . ? Cl1 Ru1 P2 C61 14.18(18) . . . . ? P1 Ru1 P2 C51 -68.52(11) . . . . ? Si1 Ru1 P2 C51 -147.33(11) . . . . ? Cl2 Ru1 P2 C51 89.20(11) . . . . ? Cl1 Ru1 P2 C51 134.39(15) . . . . ? P4 Ru2 P3 C72 61.64(9) . . . . ? Si2 Ru2 P3 C72 -17.02(9) . . . . ? Cl2 Ru2 P3 C72 -91.39(14) . . . . ? Cl1 Ru2 P3 C72 -144.82(9) . . . . ? P4 Ru2 P3 C91 174.96(10) . . . . ? Si2 Ru2 P3 C91 96.29(10) . . . . ? Cl2 Ru2 P3 C91 21.92(15) . . . . ? Cl1 Ru2 P3 C91 -31.51(10) . . . . ? P4 Ru2 P3 C101 -66.73(11) . . . . ? Si2 Ru2 P3 C101 -145.39(11) . . . . ? Cl2 Ru2 P3 C101 140.24(13) . . . . ? Cl1 Ru2 P3 C101 86.81(10) . . . . ? P3 Ru2 P4 C82 -114.47(11) . . . . ? Si2 Ru2 P4 C82 -31.04(10) . . . . ? Cl2 Ru2 P4 C82 58.89(11) . . . . ? Cl1 Ru2 P4 C82 137.60(11) . . . . ? P3 Ru2 P4 C121 127.47(11) . . . . ? Si2 Ru2 P4 C121 -149.10(11) . . . . ? Cl2 Ru2 P4 C121 -59.17(11) . . . . ? Cl1 Ru2 P4 C121 19.54(13) . . . . ? P3 Ru2 P4 C111 5.42(11) . . . . ? Si2 Ru2 P4 C111 88.85(11) . . . . ? Cl2 Ru2 P4 C111 178.78(11) . . . . ? Cl1 Ru2 P4 C111 -102.51(12) . . . . ? P2 Ru1 Si1 C1 -110.27(12) . . . . ? P1 Ru1 Si1 C1 151.55(12) . . . . ? Cl2 Ru1 Si1 C1 -21.32(13) . . . . ? Cl1 Ru1 Si1 C1 58.10(12) . . . . ? P2 Ru1 Si1 C11 128.18(9) . . . . ? P1 Ru1 Si1 C11 29.99(9) . . . . ? Cl2 Ru1 Si1 C11 -142.88(9) . . . . ? Cl1 Ru1 Si1 C11 -63.46(9) . . . . ? P2 Ru1 Si1 C21 14.51(9) . . . . ? P1 Ru1 Si1 C21 -83.67(9) . . . . ? Cl2 Ru1 Si1 C21 103.46(9) . . . . ? Cl1 Ru1 Si1 C21 -177.12(9) . . . . ? P4 Ru2 Si2 C2 150.31(13) . . . . ? P3 Ru2 Si2 C2 -112.04(13) . . . . ? Cl2 Ru2 Si2 C2 53.83(13) . . . . ? Cl1 Ru2 Si2 C2 -22.99(13) . . . . ? P4 Ru2 Si2 C81 29.03(10) . . . . ? P3 Ru2 Si2 C81 126.67(10) . . . . ? Cl2 Ru2 Si2 C81 -67.45(10) . . . . ? Cl1 Ru2 Si2 C81 -144.27(10) . . . . ? P4 Ru2 Si2 C71 -85.10(9) . . . . ? P3 Ru2 Si2 C71 12.55(9) . . . . ? Cl2 Ru2 Si2 C71 178.42(9) . . . . ? Cl1 Ru2 Si2 C71 101.60(9) . . . . ? C1 Si1 C11 C12 -154.7(2) . . . . ? C21 Si1 C11 C12 90.8(2) . . . . ? Ru1 Si1 C11 C12 -24.3(2) . . . . ? C1 Si1 C11 C16 28.0(3) . . . . ? C21 Si1 C11 C16 -86.5(3) . . . . ? Ru1 Si1 C11 C16 158.3(2) . . . . ? C16 C11 C12 C13 0.3(4) . . . . ? Si1 C11 C12 C13 -177.3(2) . . . . ? C16 C11 C12 P1 176.7(2) . . . . ? Si1 C11 C12 P1 -1.0(3) . . . . ? C31 P1 C12 C13 -35.0(3) . . . . ? C41 P1 C12 C13 73.0(3) . . . . ? Ru1 P1 C12 C13 -157.1(2) . . . . ? C31 P1 C12 C11 148.9(2) . . . . ? C41 P1 C12 C11 -103.1(2) . . . . ? Ru1 P1 C12 C11 26.8(2) . . . . ? C11 C12 C13 C14 -0.8(4) . . . . ? P1 C12 C13 C14 -176.6(2) . . . . ? C12 C13 C14 C15 0.4(5) . . . . ? C13 C14 C15 C16 0.5(5) . . . . ? C14 C15 C16 C11 -1.0(5) . . . . ? C12 C11 C16 C15 0.6(5) . . . . ? Si1 C11 C16 C15 177.8(2) . . . . ? C1 Si1 C21 C22 125.4(2) . . . . ? C11 Si1 C21 C22 -122.0(2) . . . . ? Ru1 Si1 C21 C22 -6.4(2) . . . . ? C1 Si1 C21 C26 -55.7(3) . . . . ? C11 Si1 C21 C26 56.8(3) . . . . ? Ru1 Si1 C21 C26 172.5(2) . . . . ? C26 C21 C22 C23 -0.3(4) . . . . ? Si1 C21 C22 C23 178.6(2) . . . . ? C26 C21 C22 P2 172.0(2) . . . . ? Si1 C21 C22 P2 -9.0(3) . . . . ? C61 P2 C22 C21 -98.8(2) . . . . ? C51 P2 C22 C21 149.4(2) . . . . ? Ru1 P2 C22 C21 21.2(2) . . . . ? C61 P2 C22 C23 73.1(3) . . . . ? C51 P2 C22 C23 -38.7(3) . . . . ? Ru1 P2 C22 C23 -166.9(2) . . . . ? C21 C22 C23 C24 -0.7(4) . . . . ? P2 C22 C23 C24 -172.1(2) . . . . ? C22 C23 C24 C25 1.5(5) . . . . ? C23 C24 C25 C26 -1.4(5) . . . . ? C24 C25 C26 C21 0.3(5) . . . . ? C22 C21 C26 C25 0.5(4) . . . . ? Si1 C21 C26 C25 -178.3(2) . . . . ? C12 P1 C31 C32 -164.65(19) . . . . ? C41 P1 C31 C32 88.5(2) . . . . ? Ru1 P1 C31 C32 -42.8(2) . . . . ? C12 P1 C31 C36 -41.0(2) . . . . ? C41 P1 C31 C36 -147.9(2) . . . . ? Ru1 P1 C31 C36 80.8(2) . . . . ? C36 C31 C32 C33 58.3(3) . . . . ? P1 C31 C32 C33 -173.9(2) . . . . ? C31 C32 C33 C34 -57.5(4) . . . . ? C32 C33 C34 C35 55.3(5) . . . . ? C33 C34 C35 C36 -55.5(4) . . . . ? C34 C35 C36 C31 56.9(4) . . . . ? C32 C31 C36 C35 -57.2(3) . . . . ? P1 C31 C36 C35 178.9(2) . . . . ? C12 P1 C41 C46 9.4(2) . . . . ? C31 P1 C41 C46 119.3(2) . . . . ? Ru1 P1 C41 C46 -114.6(2) . . . . ? C12 P1 C41 C42 -119.6(2) . . . . ? C31 P1 C41 C42 -9.7(3) . . . . ? Ru1 P1 C41 C42 116.3(2) . . . . ? C46 C41 C42 C43 57.4(4) . . . . ? P1 C41 C42 C43 -171.2(2) . . . . ? C41 C42 C43 C44 -57.0(4) . . . . ? C42 C43 C44 C45 54.9(4) . . . . ? C43 C44 C45 C46 -54.6(4) . . . . ? C42 C41 C46 C45 -57.6(3) . . . . ? P1 C41 C46 C45 169.7(2) . . . . ? C44 C45 C46 C41 56.8(4) . . . . ? C22 P2 C51 C52 27.6(3) . . . . ? C61 P2 C51 C52 -80.7(3) . . . . ? Ru1 P2 C51 C52 154.9(2) . . . . ? C22 P2 C51 C56 159.7(2) . . . . ? C61 P2 C51 C56 51.4(2) . . . . ? Ru1 P2 C51 C56 -73.0(2) . . . . ? C56 C51 C52 C53 54.2(4) . . . . ? P2 C51 C52 C53 -175.4(3) . . . . ? C51 C52 C53 C54 -56.0(5) . . . . ? C52 C53 C54 C55 57.1(5) . . . . ? C53 C54 C55 C56 -56.6(5) . . . . ? C54 C55 C56 C51 55.4(5) . . . . ? C52 C51 C56 C55 -54.5(4) . . . . ? P2 C51 C56 C55 167.7(3) . . . . ? C22 P2 C61 C66 64.6(2) . . . . ? C51 P2 C61 C66 -178.48(19) . . . . ? Ru1 P2 C61 C66 -54.1(2) . . . . ? C22 P2 C61 C62 -60.7(2) . . . . ? C51 P2 C61 C62 56.3(3) . . . . ? Ru1 P2 C61 C62 -179.38(19) . . . . ? C66 C61 C62 C63 53.9(4) . . . . ? P2 C61 C62 C63 179.0(2) . . . . ? C61 C62 C63 C64 -56.2(4) . . . . ? C62 C63 C64 C65 57.2(4) . . . . ? C63 C64 C65 C66 -56.9(4) . . . . ? C64 C65 C66 C61 56.5(4) . . . . ? C62 C61 C66 C65 -54.3(3) . . . . ? P2 C61 C66 C65 176.9(2) . . . . ? C2 Si2 C71 C76 -57.3(3) . . . . ? C81 Si2 C71 C76 56.4(3) . . . . ? Ru2 Si2 C71 C76 172.8(2) . . . . ? C2 Si2 C71 C72 124.6(2) . . . . ? C81 Si2 C71 C72 -121.8(2) . . . . ? Ru2 Si2 C71 C72 -5.3(2) . . . . ? C76 C71 C72 C73 -0.2(4) . . . . ? Si2 C71 C72 C73 178.0(2) . . . . ? C76 C71 C72 P3 173.7(2) . . . . ? Si2 C71 C72 P3 -8.1(3) . . . . ? C91 P3 C72 C71 -100.9(2) . . . . ? C101 P3 C72 C71 147.2(2) . . . . ? Ru2 P3 C72 C71 18.7(2) . . . . ? C91 P3 C72 C73 72.5(3) . . . . ? C101 P3 C72 C73 -39.5(3) . . . . ? Ru2 P3 C72 C73 -168.0(2) . . . . ? C71 C72 C73 C74 -1.4(4) . . . . ? P3 C72 C73 C74 -174.4(2) . . . . ? C72 C73 C74 C75 2.0(5) . . . . ? C73 C74 C75 C76 -1.0(5) . . . . ? C74 C75 C76 C71 -0.6(5) . . . . ? C72 C71 C76 C75 1.2(5) . . . . ? Si2 C71 C76 C75 -176.9(3) . . . . ? C2 Si2 C81 C86 31.0(3) . . . . ? C71 Si2 C81 C86 -84.8(3) . . . . ? Ru2 Si2 C81 C86 159.4(3) . . . . ? C2 Si2 C81 C82 -151.9(2) . . . . ? C71 Si2 C81 C82 92.3(2) . . . . ? Ru2 Si2 C81 C82 -23.4(2) . . . . ? C86 C81 C82 C83 1.4(4) . . . . ? Si2 C81 C82 C83 -176.0(2) . . . . ? C86 C81 C82 P4 176.4(2) . . . . ? Si2 C81 C82 P4 -1.0(3) . . . . ? C121 P4 C82 C83 -39.5(3) . . . . ? C111 P4 C82 C83 69.5(3) . . . . ? Ru2 P4 C82 C83 -159.2(3) . . . . ? C121 P4 C82 C81 145.9(2) . . . . ? C111 P4 C82 C81 -105.1(2) . . . . ? Ru2 P4 C82 C81 26.2(2) . . . . ? C81 C82 C83 C84 -1.5(5) . . . . ? P4 C82 C83 C84 -175.7(3) . . . . ? C82 C83 C84 C85 0.6(6) . . . . ? C83 C84 C85 C86 0.3(6) . . . . ? C84 C85 C86 C81 -0.3(6) . . . . ? C82 C81 C86 C85 -0.5(5) . . . . ? Si2 C81 C86 C85 176.5(3) . . . . ? C72 P3 C91 C92 66.7(2) . . . . ? C101 P3 C91 C92 -175.83(19) . . . . ? Ru2 P3 C91 C92 -53.0(2) . . . . ? C72 P3 C91 C96 -59.1(2) . . . . ? C101 P3 C91 C96 58.4(2) . . . . ? Ru2 P3 C91 C96 -178.85(19) . . . . ? C96 C91 C92 C93 -59.4(3) . . . . ? P3 C91 C92 C93 170.8(2) . . . . ? C91 C92 C93 C94 56.2(4) . . . . ? C92 C93 C94 C95 -52.1(4) . . . . ? C93 C94 C95 C96 52.6(4) . . . . ? C92 C91 C96 C95 59.2(3) . . . . ? P3 C91 C96 C95 -173.8(2) . . . . ? C94 C95 C96 C91 -56.4(4) . . . . ? C72 P3 C101 C106 24.9(3) . . . . ? C91 P3 C101 C106 -84.8(3) . . . . ? Ru2 P3 C101 C106 153.0(2) . . . . ? C72 P3 C101 C102 156.7(2) . . . . ? C91 P3 C101 C102 47.1(2) . . . . ? Ru2 P3 C101 C102 -75.1(2) . . . . ? C106 C101 C102 C103 -56.1(4) . . . . ? P3 C101 C102 C103 166.5(2) . . . . ? C101 C102 C103 C104 55.9(4) . . . . ? C102 C103 C104 C105 -55.2(4) . . . . ? C103 C104 C105 C106 55.0(4) . . . . ? C102 C101 C106 C105 55.1(4) . . . . ? P3 C101 C106 C105 -173.6(2) . . . . ? C104 C105 C106 C101 -55.0(4) . . . . ? C82 P4 C111 C116 12.8(3) . . . . ? C121 P4 C111 C116 123.2(2) . . . . ? Ru2 P4 C111 C116 -112.6(2) . . . . ? C82 P4 C111 C112 -116.3(3) . . . . ? C121 P4 C111 C112 -5.9(3) . . . . ? Ru2 P4 C111 C112 118.4(2) . . . . ? C116 C111 C112 C113 56.3(4) . . . . ? P4 C111 C112 C113 -171.9(3) . . . . ? C111 C112 C113 C114 -56.8(5) . . . . ? C112 C113 C114 C115 55.9(5) . . . . ? C113 C114 C115 C116 -56.6(5) . . . . ? C112 C111 C116 C115 -56.5(4) . . . . ? P4 C111 C116 C115 170.9(3) . . . . ? C114 C115 C116 C111 57.5(4) . . . . ? C82 P4 C121 C126 -40.4(3) . . . . ? C111 P4 C121 C126 -146.7(2) . . . . ? Ru2 P4 C121 C126 81.5(2) . . . . ? C82 P4 C121 C122 -163.9(2) . . . . ? C111 P4 C121 C122 89.8(2) . . . . ? Ru2 P4 C121 C122 -42.0(2) . . . . ? C126 C121 C122 C123 55.7(3) . . . . ? P4 C121 C122 C123 -178.2(2) . . . . ? C121 C122 C123 C124 -56.8(4) . . . . ? C122 C123 C124 C125 56.5(5) . . . . ? C123 C124 C125 C126 -56.5(4) . . . . ? C124 C125 C126 C121 55.9(4) . . . . ? C122 C121 C126 C125 -54.4(4) . . . . ? P4 C121 C126 C125 -177.5(3) . . . . ? C16S C11S C12S C13S 0.7(6) . . . . ? C11S C12S C13S C14S -0.8(6) . . . . ? C12S C13S C14S C15S 0.5(6) . . . . ? C13S C14S C15S C16S 0.0(6) . . . . ? C12S C11S C16S C15S -0.2(5) . . . . ? C14S C15S C16S C11S -0.2(5) . . . . ? C26S C21S C22S C23S -2.4(9) . . . . ? C21S C22S C23S C24S 1.8(10) . . . . ? C22S C23S C24S C25S -0.6(10) . . . . ? C23S C24S C25S C26S 0.1(9) . . . . ? C24S C25S C26S C21S -0.6(9) . . . . ? C22S C21S C26S C25S 1.8(9) . . . . ? C33S C31S C32S C33S 0.2(7) 2_655 . . . ? C31S C32S C33S C31S -0.2(7) . . . 2_655 ? C43S C41S C42S C43S 0.3(9) 2_566 . . . ? C41S C42S C43S C41S -0.3(9) . . . 2_566 ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.665 _refine_diff_density_min -0.722 _refine_diff_density_rms 0.094 #===END data_dal09k3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C43 H73 N P2 Ru Si3' _chemical_formula_sum 'C43 H73 N P2 Ru Si3' _chemical_formula_weight 851.30 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 '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 Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 11.2207(4) _cell_length_b 18.6724(7) _cell_length_c 21.6126(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4528.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9996 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 27.54 _exptl_crystal_description fragment _exptl_crystal_colour orange _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.249 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1816 _exptl_absorpt_coefficient_mu 0.526 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8217 _exptl_absorpt_correction_T_max 0.8664 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 40041 _diffrn_reflns_av_R_equivalents 0.0207 _diffrn_reflns_av_sigmaI/netI 0.0186 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.44 _diffrn_reflns_theta_max 27.56 _reflns_number_total 10431 _reflns_number_gt 10195 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SIR-97 (Altomare et al, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0312P)^2^+0.4413P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881. 4654 Friedel pairs' _refine_ls_abs_structure_Flack -0.019(11) _refine_ls_number_reflns 10431 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0194 _refine_ls_R_factor_gt 0.0186 _refine_ls_wR_factor_ref 0.0497 _refine_ls_wR_factor_gt 0.0492 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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 Ru Ru 0.264870(9) 0.042018(5) 0.350726(5) 0.01750(3) Uani 1 1 d . . . P1 P 0.14580(3) 0.098467(19) 0.281730(17) 0.01807(7) Uani 1 1 d . . . P2 P 0.43113(3) 0.10586(2) 0.332548(17) 0.01995(8) Uani 1 1 d . . . Si1 Si 0.21996(4) 0.14115(2) 0.410153(18) 0.02210(8) Uani 1 1 d . . . Si2 Si 0.15591(4) -0.05684(2) 0.46316(2) 0.02625(9) Uani 1 1 d . . . Si3 Si 0.28440(4) -0.13352(2) 0.36244(2) 0.02537(9) Uani 1 1 d . . . N N 0.22916(12) -0.05408(6) 0.39231(6) 0.0236(2) Uani 1 1 d . . . C1 C 0.21202(16) 0.14256(9) 0.49760(7) 0.0313(4) Uani 1 1 d . . . H1A H 0.1913 0.1909 0.5117 0.038 Uiso 1 1 calc R . . H1B H 0.2896 0.1289 0.5148 0.038 Uiso 1 1 calc R . . H1C H 0.1511 0.1086 0.5117 0.038 Uiso 1 1 calc R . . C2 C 0.26508(16) -0.03456(9) 0.52620(7) 0.0323(3) Uani 1 1 d . . . H2A H 0.3335 -0.0670 0.5237 0.039 Uiso 1 1 calc R . . H2B H 0.2263 -0.0400 0.5666 0.039 Uiso 1 1 calc R . . H2C H 0.2924 0.0150 0.5212 0.039 Uiso 1 1 calc R . . C3 C 0.09248(19) -0.14738(10) 0.48459(8) 0.0381(4) Uani 1 1 d . . . H3A H 0.1569 -0.1828 0.4862 0.046 Uiso 1 1 calc R . . H3B H 0.0337 -0.1620 0.4535 0.046 Uiso 1 1 calc R . . H3C H 0.0539 -0.1443 0.5252 0.046 Uiso 1 1 calc R . . C4 C 0.01873(15) 0.00019(10) 0.46367(8) 0.0343(4) Uani 1 1 d . . . H4A H 0.0399 0.0495 0.4527 0.041 Uiso 1 1 calc R . . H4B H -0.0170 -0.0006 0.5051 0.041 Uiso 1 1 calc R . . H4C H -0.0386 -0.0185 0.4335 0.041 Uiso 1 1 calc R . . C5 C 0.16360(17) -0.19900(9) 0.34119(9) 0.0369(4) Uani 1 1 d . . . H5A H 0.1078 -0.1763 0.3124 0.044 Uiso 1 1 calc R . . H5B H 0.1208 -0.2137 0.3786 0.044 Uiso 1 1 calc R . . H5C H 0.1993 -0.2412 0.3215 0.044 Uiso 1 1 calc R . . C6 C 0.38878(18) -0.17883(10) 0.41776(9) 0.0365(4) Uani 1 1 d . . . H6A H 0.4526 -0.1456 0.4293 0.044 Uiso 1 1 calc R . . H6B H 0.4233 -0.2212 0.3980 0.044 Uiso 1 1 calc R . . H6C H 0.3449 -0.1933 0.4549 0.044 Uiso 1 1 calc R . . C7 C 0.37120(18) -0.12168(10) 0.28961(8) 0.0370(4) Uani 1 1 d . . . H7A H 0.4355 -0.0871 0.2966 0.044 Uiso 1 1 calc R . . H7B H 0.3184 -0.1040 0.2569 0.044 Uiso 1 1 calc R . . H7C H 0.4053 -0.1678 0.2771 0.044 Uiso 1 1 calc R . . C11 C 0.07069(14) 0.17621(8) 0.38230(8) 0.0241(3) Uani 1 1 d . . . C12 C 0.03948(13) 0.15759(8) 0.32200(7) 0.0217(3) Uani 1 1 d . . . C13 C -0.06613(15) 0.18308(9) 0.29562(8) 0.0289(3) Uani 1 1 d . . . H13 H -0.0872 0.1698 0.2546 0.035 Uiso 1 1 calc R . . C14 C -0.13983(15) 0.22776(9) 0.32956(9) 0.0356(4) Uani 1 1 d . . . H14 H -0.2103 0.2465 0.3113 0.043 Uiso 1 1 calc R . . C15 C -0.11136(16) 0.24524(10) 0.38984(10) 0.0396(4) Uani 1 1 d . . . H15 H -0.1635 0.2747 0.4133 0.048 Uiso 1 1 calc R . . C16 C -0.00696(16) 0.21990(9) 0.41628(9) 0.0339(4) Uani 1 1 d . . . H16 H 0.0121 0.2323 0.4578 0.041 Uiso 1 1 calc R . . C21 C 0.32888(15) 0.21668(8) 0.39384(7) 0.0246(3) Uani 1 1 d . . . C22 C 0.42562(13) 0.20053(7) 0.35549(7) 0.0232(3) Uani 1 1 d . . . C23 C 0.50831(15) 0.25332(9) 0.34022(9) 0.0325(4) Uani 1 1 d . . . H23 H 0.5741 0.2419 0.3144 0.039 Uiso 1 1 calc R . . C24 C 0.49482(18) 0.32277(9) 0.36270(9) 0.0392(4) Uani 1 1 d . . . H24 H 0.5507 0.3589 0.3518 0.047 Uiso 1 1 calc R . . C25 C 0.39951(19) 0.33897(9) 0.40106(10) 0.0408(4) Uani 1 1 d . . . H25 H 0.3905 0.3862 0.4168 0.049 Uiso 1 1 calc R . . C26 C 0.31806(17) 0.28698(9) 0.41638(8) 0.0338(4) Uani 1 1 d . . . H26 H 0.2532 0.2988 0.4427 0.041 Uiso 1 1 calc R . . C31 C 0.04441(13) 0.03325(8) 0.24359(7) 0.0214(3) Uani 1 1 d . . . H31 H -0.0123 0.0620 0.2179 0.026 Uiso 1 1 calc R . . C32 C 0.10953(15) -0.01701(8) 0.19898(8) 0.0282(3) Uani 1 1 d . . . H32A H 0.1626 -0.0494 0.2226 0.034 Uiso 1 1 calc R . . H32B H 0.1594 0.0114 0.1702 0.034 Uiso 1 1 calc R . . C33 C 0.01925(18) -0.06134(9) 0.16207(8) 0.0377(4) Uani 1 1 d . . . H33A H -0.0295 -0.0290 0.1360 0.045 Uiso 1 1 calc R . . H33B H 0.0623 -0.0947 0.1343 0.045 Uiso 1 1 calc R . . C34 C -0.06178(19) -0.10377(10) 0.20464(9) 0.0421(5) Uani 1 1 d . . . H34A H -0.0145 -0.1411 0.2260 0.051 Uiso 1 1 calc R . . H34B H -0.1237 -0.1280 0.1797 0.051 Uiso 1 1 calc R . . C35 C -0.12134(16) -0.05629(9) 0.25250(9) 0.0377(4) Uani 1 1 d . . . H35A H -0.1662 -0.0867 0.2819 0.045 Uiso 1 1 calc R . . H35B H -0.1791 -0.0244 0.2315 0.045 Uiso 1 1 calc R . . C36 C -0.03174(15) -0.01042(9) 0.28861(8) 0.0290(3) Uani 1 1 d . . . H36A H -0.0749 0.0223 0.3169 0.035 Uiso 1 1 calc R . . H36B H 0.0202 -0.0417 0.3139 0.035 Uiso 1 1 calc R . . C41 C 0.19363(13) 0.15439(8) 0.21371(7) 0.0211(3) Uani 1 1 d . . . H41 H 0.2655 0.1303 0.1960 0.025 Uiso 1 1 calc R . . C42 C 0.23464(15) 0.22944(8) 0.23430(7) 0.0266(3) Uani 1 1 d . . . H42A H 0.1652 0.2567 0.2499 0.032 Uiso 1 1 calc R . . H42B H 0.2926 0.2247 0.2686 0.032 Uiso 1 1 calc R . . C43 C 0.29227(16) 0.27078(9) 0.18118(9) 0.0345(4) Uani 1 1 d . . . H43A H 0.3158 0.3190 0.1958 0.041 Uiso 1 1 calc R . . H43B H 0.3652 0.2454 0.1675 0.041 Uiso 1 1 calc R . . C44 C 0.20707(19) 0.27818(9) 0.12676(9) 0.0395(4) Uani 1 1 d . . . H44A H 0.1391 0.3090 0.1388 0.047 Uiso 1 1 calc R . . H44B H 0.2488 0.3014 0.0918 0.047 Uiso 1 1 calc R . . C45 C 0.1611(2) 0.20566(9) 0.10660(8) 0.0369(4) Uani 1 1 d . . . H45A H 0.2279 0.1776 0.0890 0.044 Uiso 1 1 calc R . . H45B H 0.1010 0.2124 0.0736 0.044 Uiso 1 1 calc R . . C46 C 0.10488(15) 0.16331(8) 0.15987(7) 0.0271(3) Uani 1 1 d . . . H46A H 0.0801 0.1155 0.1448 0.032 Uiso 1 1 calc R . . H46B H 0.0329 0.1887 0.1748 0.032 Uiso 1 1 calc R . . C51 C 0.49587(13) 0.10557(8) 0.25240(7) 0.0222(3) Uani 1 1 d . . . H51 H 0.4591 0.1471 0.2303 0.027 Uiso 1 1 calc R . . C52 C 0.45904(13) 0.03835(9) 0.21595(7) 0.0245(3) Uani 1 1 d . . . H52A H 0.5000 -0.0041 0.2334 0.029 Uiso 1 1 calc R . . H52B H 0.3721 0.0309 0.2202 0.029 Uiso 1 1 calc R . . C53 C 0.49088(15) 0.04591(10) 0.14774(8) 0.0330(3) Uani 1 1 d . . . H53A H 0.4665 0.0020 0.1253 0.040 Uiso 1 1 calc R . . H53B H 0.4467 0.0868 0.1298 0.040 Uiso 1 1 calc R . . C54 C 0.62410(17) 0.05777(11) 0.13916(8) 0.0400(4) Uani 1 1 d . . . H54A H 0.6413 0.0666 0.0949 0.048 Uiso 1 1 calc R . . H54B H 0.6679 0.0142 0.1520 0.048 Uiso 1 1 calc R . . C55 C 0.66673(17) 0.12144(10) 0.17741(9) 0.0379(4) Uani 1 1 d . . . H55A H 0.6320 0.1660 0.1603 0.046 Uiso 1 1 calc R . . H55B H 0.7545 0.1251 0.1742 0.046 Uiso 1 1 calc R . . C56 C 0.63171(14) 0.11468(10) 0.24571(8) 0.0313(4) Uani 1 1 d . . . H56A H 0.6576 0.1580 0.2684 0.038 Uiso 1 1 calc R . . H56B H 0.6726 0.0728 0.2642 0.038 Uiso 1 1 calc R . . C61 C 0.55747(14) 0.07573(8) 0.38251(7) 0.0248(3) Uani 1 1 d . . . H61 H 0.6303 0.1021 0.3687 0.030 Uiso 1 1 calc R . . C62 C 0.58276(16) -0.00445(9) 0.37498(9) 0.0349(4) Uani 1 1 d . . . H62A H 0.5111 -0.0321 0.3869 0.042 Uiso 1 1 calc R . . H62B H 0.6005 -0.0149 0.3310 0.042 Uiso 1 1 calc R . . C63 C 0.6879(2) -0.02779(11) 0.41499(10) 0.0488(5) Uani 1 1 d . . . H63A H 0.6998 -0.0801 0.4106 0.059 Uiso 1 1 calc R . . H63B H 0.7612 -0.0036 0.4004 0.059 Uiso 1 1 calc R . . C64 C 0.6675(2) -0.00981(12) 0.48276(10) 0.0491(5) Uani 1 1 d . . . H64A H 0.5989 -0.0377 0.4986 0.059 Uiso 1 1 calc R . . H64B H 0.7388 -0.0233 0.5071 0.059 Uiso 1 1 calc R . . C65 C 0.64314(17) 0.06954(11) 0.49071(8) 0.0393(4) Uani 1 1 d . . . H65A H 0.7150 0.0971 0.4789 0.047 Uiso 1 1 calc R . . H65B H 0.6258 0.0797 0.5348 0.047 Uiso 1 1 calc R . . C66 C 0.53757(16) 0.09385(10) 0.45093(8) 0.0322(4) Uani 1 1 d . . . H66A H 0.5267 0.1462 0.4555 0.039 Uiso 1 1 calc R . . H66B H 0.4640 0.0700 0.4656 0.039 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 Ru 0.01783(5) 0.01831(5) 0.01637(5) -0.00232(4) -0.00078(4) 0.00058(4) P1 0.01722(17) 0.01877(16) 0.01822(17) -0.00316(14) 0.00029(14) 0.00093(13) P2 0.01761(17) 0.02145(17) 0.02079(18) -0.00409(13) -0.00131(13) 0.00102(14) Si1 0.0221(2) 0.02507(19) 0.01910(18) -0.00696(15) 0.00056(16) 0.00009(16) Si2 0.0278(2) 0.0302(2) 0.0208(2) 0.00124(17) -0.00107(16) -0.00406(17) Si3 0.0296(2) 0.02235(18) 0.0242(2) -0.00006(15) -0.00301(17) -0.00043(16) N 0.0255(6) 0.0237(6) 0.0215(6) 0.0007(5) -0.0017(5) -0.0026(5) C1 0.0355(9) 0.0357(8) 0.0226(7) -0.0094(6) -0.0001(7) 0.0005(7) C2 0.0344(8) 0.0381(8) 0.0244(7) 0.0018(6) -0.0031(7) -0.0035(8) C3 0.0472(11) 0.0385(9) 0.0286(9) 0.0028(7) 0.0015(8) -0.0133(8) C4 0.0266(8) 0.0469(10) 0.0293(9) -0.0001(8) 0.0035(7) -0.0014(7) C5 0.0409(9) 0.0298(8) 0.0401(10) -0.0046(7) -0.0069(8) -0.0066(7) C6 0.0411(10) 0.0315(8) 0.0369(10) 0.0021(7) -0.0065(8) 0.0052(8) C7 0.0417(10) 0.0392(9) 0.0300(9) -0.0031(7) 0.0026(8) -0.0018(8) C11 0.0222(7) 0.0239(7) 0.0263(8) -0.0059(6) 0.0023(6) 0.0004(6) C12 0.0193(7) 0.0205(7) 0.0253(7) -0.0024(6) 0.0044(6) 0.0008(5) C13 0.0230(8) 0.0308(8) 0.0327(9) -0.0051(7) 0.0003(7) 0.0028(6) C14 0.0210(8) 0.0362(9) 0.0496(11) -0.0077(8) -0.0002(7) 0.0068(7) C15 0.0286(9) 0.0422(10) 0.0481(11) -0.0172(9) 0.0091(8) 0.0086(8) C16 0.0333(9) 0.0363(9) 0.0322(9) -0.0127(7) 0.0056(7) 0.0047(7) C21 0.0259(8) 0.0245(7) 0.0233(7) -0.0047(6) -0.0016(6) 0.0011(6) C22 0.0230(7) 0.0214(6) 0.0250(7) -0.0037(6) -0.0024(6) -0.0005(5) C23 0.0291(8) 0.0290(8) 0.0392(10) -0.0060(7) 0.0052(7) -0.0045(6) C24 0.0426(10) 0.0275(8) 0.0476(11) -0.0068(8) 0.0048(8) -0.0115(7) C25 0.0516(12) 0.0242(8) 0.0467(11) -0.0129(7) 0.0031(9) -0.0032(8) C26 0.0379(9) 0.0290(8) 0.0345(9) -0.0113(7) 0.0039(8) 0.0000(7) C31 0.0213(7) 0.0220(7) 0.0210(7) -0.0021(6) -0.0044(5) -0.0012(6) C32 0.0315(8) 0.0243(7) 0.0289(8) -0.0061(6) -0.0003(7) -0.0003(6) C33 0.0515(11) 0.0304(8) 0.0311(9) -0.0090(7) -0.0081(8) -0.0058(7) C34 0.0506(12) 0.0283(8) 0.0475(11) -0.0025(8) -0.0172(9) -0.0129(8) C35 0.0310(9) 0.0348(9) 0.0473(11) 0.0048(8) -0.0085(8) -0.0130(7) C36 0.0270(8) 0.0307(8) 0.0294(8) 0.0016(7) -0.0020(7) -0.0059(7) C41 0.0217(7) 0.0202(6) 0.0214(7) 0.0004(5) 0.0016(6) 0.0023(5) C42 0.0282(8) 0.0216(6) 0.0300(8) -0.0008(6) -0.0043(7) -0.0014(6) C43 0.0332(9) 0.0254(8) 0.0448(10) 0.0055(7) 0.0008(8) -0.0028(7) C44 0.0537(12) 0.0275(8) 0.0372(9) 0.0085(7) 0.0000(8) -0.0033(8) C45 0.0539(12) 0.0314(8) 0.0254(8) 0.0027(7) -0.0004(8) -0.0027(8) C46 0.0326(8) 0.0264(7) 0.0223(8) 0.0006(6) -0.0044(6) -0.0007(6) C51 0.0213(7) 0.0236(7) 0.0218(7) -0.0030(6) 0.0003(6) 0.0007(6) C52 0.0223(7) 0.0251(7) 0.0261(7) -0.0052(7) -0.0010(6) 0.0021(6) C53 0.0336(8) 0.0407(9) 0.0246(8) -0.0067(8) -0.0006(7) 0.0047(7) C54 0.0361(9) 0.0560(12) 0.0279(9) -0.0066(8) 0.0066(7) 0.0049(8) C55 0.0303(9) 0.0471(10) 0.0363(9) 0.0004(8) 0.0104(7) -0.0027(8) C56 0.0237(8) 0.0377(9) 0.0324(9) -0.0083(7) 0.0035(7) -0.0034(7) C61 0.0184(7) 0.0300(7) 0.0259(8) -0.0040(6) -0.0035(6) 0.0014(6) C62 0.0325(9) 0.0337(9) 0.0386(10) -0.0053(7) -0.0113(7) 0.0090(7) C63 0.0461(11) 0.0486(12) 0.0517(12) -0.0029(9) -0.0191(10) 0.0207(9) C64 0.0462(12) 0.0581(12) 0.0431(11) 0.0120(10) -0.0168(9) 0.0086(10) C65 0.0362(10) 0.0553(11) 0.0263(9) -0.0007(8) -0.0102(7) -0.0026(9) C66 0.0299(9) 0.0410(9) 0.0259(8) -0.0026(7) -0.0040(7) 0.0023(7) _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 Ru N 2.0465(12) . ? Ru P2 2.2485(4) . ? Ru P1 2.2627(4) . ? Ru Si1 2.3087(4) . ? P1 C12 1.8438(15) . ? P1 C31 1.8592(14) . ? P1 C41 1.8814(15) . ? P2 C22 1.8369(14) . ? P2 C61 1.8688(16) . ? P2 C51 1.8784(16) . ? Si1 C1 1.8923(16) . ? Si1 C11 1.8964(17) . ? Si1 C21 1.8991(17) . ? Si2 N 1.7386(13) . ? Si2 C4 1.8717(18) . ? Si2 C2 1.8789(17) . ? Si2 C3 1.8919(18) . ? Si3 N 1.7325(13) . ? Si3 C7 1.8641(18) . ? Si3 C6 1.8755(19) . ? Si3 C5 1.8822(17) . ? C11 C12 1.394(2) . ? C11 C16 1.401(2) . ? C12 C13 1.398(2) . ? C13 C14 1.385(2) . ? C14 C15 1.381(3) . ? C15 C16 1.387(3) . ? C21 C22 1.399(2) . ? C21 C26 1.406(2) . ? C22 C23 1.393(2) . ? C23 C24 1.393(2) . ? C24 C25 1.387(3) . ? C25 C26 1.374(3) . ? C31 C36 1.530(2) . ? C31 C32 1.531(2) . ? C32 C33 1.532(2) . ? C33 C34 1.517(3) . ? C34 C35 1.518(3) . ? C35 C36 1.534(2) . ? C41 C42 1.5405(19) . ? C41 C46 1.541(2) . ? C42 C43 1.527(2) . ? C43 C44 1.522(3) . ? C44 C45 1.513(2) . ? C45 C46 1.533(2) . ? C51 C52 1.538(2) . ? C51 C56 1.541(2) . ? C52 C53 1.523(2) . ? C53 C54 1.522(2) . ? C54 C55 1.525(3) . ? C55 C56 1.533(2) . ? C61 C62 1.532(2) . ? C61 C66 1.533(2) . ? C62 C63 1.526(2) . ? C63 C64 1.520(3) . ? C64 C65 1.516(3) . ? C65 C66 1.532(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N Ru P2 134.75(4) . . ? N Ru P1 125.61(4) . . ? P2 Ru P1 97.341(14) . . ? N Ru Si1 114.58(4) . . ? P2 Ru Si1 81.559(15) . . ? P1 Ru Si1 82.197(14) . . ? C12 P1 C31 101.86(7) . . ? C12 P1 C41 102.77(7) . . ? C31 P1 C41 101.05(7) . . ? C12 P1 Ru 110.48(5) . . ? C31 P1 Ru 110.39(5) . . ? C41 P1 Ru 127.23(5) . . ? C22 P2 C61 99.17(7) . . ? C22 P2 C51 105.35(7) . . ? C61 P2 C51 103.81(7) . . ? C22 P2 Ru 115.79(5) . . ? C61 P2 Ru 111.64(5) . . ? C51 P2 Ru 118.71(5) . . ? C1 Si1 C11 105.71(8) . . ? C1 Si1 C21 101.86(7) . . ? C11 Si1 C21 104.66(7) . . ? C1 Si1 Ru 125.24(6) . . ? C11 Si1 Ru 107.04(5) . . ? C21 Si1 Ru 110.59(5) . . ? N Si2 C4 112.16(7) . . ? N Si2 C2 108.90(7) . . ? C4 Si2 C2 113.94(8) . . ? N Si2 C3 114.84(7) . . ? C4 Si2 C3 101.40(9) . . ? C2 Si2 C3 105.40(8) . . ? N Si3 C7 113.59(7) . . ? N Si3 C6 111.84(7) . . ? C7 Si3 C6 105.40(9) . . ? N Si3 C5 112.92(8) . . ? C7 Si3 C5 104.32(9) . . ? C6 Si3 C5 108.19(8) . . ? Si3 N Si2 118.16(7) . . ? Si3 N Ru 121.13(7) . . ? Si2 N Ru 120.36(7) . . ? C12 C11 C16 118.63(15) . . ? C12 C11 Si1 115.64(11) . . ? C16 C11 Si1 125.71(13) . . ? C11 C12 C13 120.61(14) . . ? C11 C12 P1 115.35(12) . . ? C13 C12 P1 124.03(12) . . ? C14 C13 C12 119.68(16) . . ? C15 C14 C13 120.27(17) . . ? C14 C15 C16 120.24(16) . . ? C15 C16 C11 120.53(17) . . ? C22 C21 C26 118.28(15) . . ? C22 C21 Si1 116.70(11) . . ? C26 C21 Si1 125.00(13) . . ? C23 C22 C21 120.31(14) . . ? C23 C22 P2 126.47(12) . . ? C21 C22 P2 113.18(11) . . ? C24 C23 C22 120.23(16) . . ? C25 C24 C23 119.71(16) . . ? C26 C25 C24 120.20(16) . . ? C25 C26 C21 121.26(17) . . ? C36 C31 C32 109.89(13) . . ? C36 C31 P1 114.12(10) . . ? C32 C31 P1 112.87(10) . . ? C31 C32 C33 110.08(14) . . ? C34 C33 C32 111.26(15) . . ? C33 C34 C35 111.86(14) . . ? C34 C35 C36 112.60(15) . . ? C31 C36 C35 109.87(14) . . ? C42 C41 C46 108.24(12) . . ? C42 C41 P1 111.37(10) . . ? C46 C41 P1 117.76(11) . . ? C43 C42 C41 111.67(13) . . ? C44 C43 C42 111.15(14) . . ? C45 C44 C43 110.81(14) . . ? C44 C45 C46 112.69(15) . . ? C45 C46 C41 110.91(14) . . ? C52 C51 C56 107.93(13) . . ? C52 C51 P2 111.76(10) . . ? C56 C51 P2 117.96(11) . . ? C53 C52 C51 110.91(13) . . ? C54 C53 C52 111.20(14) . . ? C53 C54 C55 110.82(15) . . ? C54 C55 C56 112.17(15) . . ? C55 C56 C51 110.68(14) . . ? C62 C61 C66 110.18(14) . . ? C62 C61 P2 111.91(11) . . ? C66 C61 P2 112.36(11) . . ? C63 C62 C61 111.22(15) . . ? C64 C63 C62 111.49(17) . . ? C65 C64 C63 110.63(17) . . ? C64 C65 C66 111.42(16) . . ? C65 C66 C61 111.29(14) . . ? 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 N Ru P1 C12 89.04(7) . . . . ? P2 Ru P1 C12 -106.07(5) . . . . ? Si1 Ru P1 C12 -25.68(5) . . . . ? N Ru P1 C31 -22.86(7) . . . . ? P2 Ru P1 C31 142.04(5) . . . . ? Si1 Ru P1 C31 -137.58(5) . . . . ? N Ru P1 C41 -145.49(7) . . . . ? P2 Ru P1 C41 19.40(6) . . . . ? Si1 Ru P1 C41 99.78(6) . . . . ? N Ru P2 C22 -130.15(7) . . . . ? P1 Ru P2 C22 67.21(6) . . . . ? Si1 Ru P2 C22 -13.73(6) . . . . ? N Ru P2 C61 -17.69(8) . . . . ? P1 Ru P2 C61 179.67(5) . . . . ? Si1 Ru P2 C61 98.74(5) . . . . ? N Ru P2 C51 102.98(7) . . . . ? P1 Ru P2 C51 -59.65(6) . . . . ? Si1 Ru P2 C51 -140.59(6) . . . . ? N Ru Si1 C1 24.52(8) . . . . ? P2 Ru Si1 C1 -111.11(7) . . . . ? P1 Ru Si1 C1 150.22(7) . . . . ? N Ru Si1 C11 -99.75(7) . . . . ? P2 Ru Si1 C11 124.62(5) . . . . ? P1 Ru Si1 C11 25.95(5) . . . . ? N Ru Si1 C21 146.80(7) . . . . ? P2 Ru Si1 C21 11.17(5) . . . . ? P1 Ru Si1 C21 -87.49(5) . . . . ? C7 Si3 N Si2 -175.35(9) . . . . ? C6 Si3 N Si2 -56.20(11) . . . . ? C5 Si3 N Si2 66.12(11) . . . . ? C7 Si3 N Ru -2.14(11) . . . . ? C6 Si3 N Ru 117.02(9) . . . . ? C5 Si3 N Ru -120.67(9) . . . . ? C4 Si2 N Si3 -137.87(9) . . . . ? C2 Si2 N Si3 95.07(9) . . . . ? C3 Si2 N Si3 -22.81(12) . . . . ? C4 Si2 N Ru 48.86(10) . . . . ? C2 Si2 N Ru -78.19(9) . . . . ? C3 Si2 N Ru 163.92(9) . . . . ? P2 Ru N Si3 -63.42(9) . . . . ? P1 Ru N Si3 95.23(8) . . . . ? Si1 Ru N Si3 -166.49(6) . . . . ? P2 Ru N Si2 109.65(7) . . . . ? P1 Ru N Si2 -91.70(8) . . . . ? Si1 Ru N Si2 6.58(9) . . . . ? C1 Si1 C11 C12 -158.69(12) . . . . ? C21 Si1 C11 C12 94.20(12) . . . . ? Ru Si1 C11 C12 -23.21(13) . . . . ? C1 Si1 C11 C16 23.14(17) . . . . ? C21 Si1 C11 C16 -83.97(16) . . . . ? Ru Si1 C11 C16 158.63(14) . . . . ? C16 C11 C12 C13 1.1(2) . . . . ? Si1 C11 C12 C13 -177.15(12) . . . . ? C16 C11 C12 P1 -178.76(13) . . . . ? Si1 C11 C12 P1 2.93(15) . . . . ? C31 P1 C12 C11 136.72(11) . . . . ? C41 P1 C12 C11 -118.90(12) . . . . ? Ru P1 C12 C11 19.43(12) . . . . ? C31 P1 C12 C13 -43.19(15) . . . . ? C41 P1 C12 C13 61.20(15) . . . . ? Ru P1 C12 C13 -160.48(12) . . . . ? C11 C12 C13 C14 0.6(2) . . . . ? P1 C12 C13 C14 -179.52(13) . . . . ? C12 C13 C14 C15 -2.1(3) . . . . ? C13 C14 C15 C16 1.9(3) . . . . ? C14 C15 C16 C11 -0.1(3) . . . . ? C12 C11 C16 C15 -1.4(3) . . . . ? Si1 C11 C16 C15 176.74(14) . . . . ? C1 Si1 C21 C22 128.07(13) . . . . ? C11 Si1 C21 C22 -122.00(13) . . . . ? Ru Si1 C21 C22 -7.06(14) . . . . ? C1 Si1 C21 C26 -53.12(17) . . . . ? C11 Si1 C21 C26 56.81(17) . . . . ? Ru Si1 C21 C26 171.75(14) . . . . ? C26 C21 C22 C23 -0.2(2) . . . . ? Si1 C21 C22 C23 178.71(13) . . . . ? C26 C21 C22 P2 177.51(13) . . . . ? Si1 C21 C22 P2 -3.60(16) . . . . ? C61 P2 C22 C23 71.64(16) . . . . ? C51 P2 C22 C23 -35.52(16) . . . . ? Ru P2 C22 C23 -168.83(13) . . . . ? C61 P2 C22 C21 -105.89(12) . . . . ? C51 P2 C22 C21 146.95(12) . . . . ? Ru P2 C22 C21 13.64(13) . . . . ? C21 C22 C23 C24 -0.5(3) . . . . ? P2 C22 C23 C24 -177.82(14) . . . . ? C22 C23 C24 C25 0.9(3) . . . . ? C23 C24 C25 C26 -0.6(3) . . . . ? C24 C25 C26 C21 0.0(3) . . . . ? C22 C21 C26 C25 0.4(3) . . . . ? Si1 C21 C26 C25 -178.36(15) . . . . ? C12 P1 C31 C36 -61.49(12) . . . . ? C41 P1 C31 C36 -167.22(11) . . . . ? Ru P1 C31 C36 55.87(12) . . . . ? C12 P1 C31 C32 172.11(11) . . . . ? C41 P1 C31 C32 66.38(12) . . . . ? Ru P1 C31 C32 -70.53(11) . . . . ? C36 C31 C32 C33 59.91(17) . . . . ? P1 C31 C32 C33 -171.46(11) . . . . ? C31 C32 C33 C34 -57.34(19) . . . . ? C32 C33 C34 C35 53.5(2) . . . . ? C33 C34 C35 C36 -52.7(2) . . . . ? C32 C31 C36 C35 -58.25(17) . . . . ? P1 C31 C36 C35 173.81(11) . . . . ? C34 C35 C36 C31 54.95(19) . . . . ? C12 P1 C41 C42 51.27(12) . . . . ? C31 P1 C41 C42 156.28(11) . . . . ? Ru P1 C41 C42 -77.26(11) . . . . ? C12 P1 C41 C46 -74.59(12) . . . . ? C31 P1 C41 C46 30.42(12) . . . . ? Ru P1 C41 C46 156.88(9) . . . . ? C46 C41 C42 C43 -58.27(17) . . . . ? P1 C41 C42 C43 170.77(11) . . . . ? C41 C42 C43 C44 57.84(18) . . . . ? C42 C43 C44 C45 -54.3(2) . . . . ? C43 C44 C45 C46 54.1(2) . . . . ? C44 C45 C46 C41 -56.3(2) . . . . ? C42 C41 C46 C45 56.70(17) . . . . ? P1 C41 C46 C45 -175.92(11) . . . . ? C22 P2 C51 C52 -155.68(11) . . . . ? C61 P2 C51 C52 100.58(11) . . . . ? Ru P2 C51 C52 -24.01(12) . . . . ? C22 P2 C51 C56 78.37(13) . . . . ? C61 P2 C51 C56 -25.37(14) . . . . ? Ru P2 C51 C56 -149.96(10) . . . . ? C56 C51 C52 C53 -60.11(17) . . . . ? P2 C51 C52 C53 168.62(10) . . . . ? C51 C52 C53 C54 58.95(19) . . . . ? C52 C53 C54 C55 -54.4(2) . . . . ? C53 C54 C55 C56 53.5(2) . . . . ? C54 C55 C56 C51 -56.4(2) . . . . ? C52 C51 C56 C55 58.45(18) . . . . ? P2 C51 C56 C55 -173.75(12) . . . . ? C22 P2 C61 C62 178.47(12) . . . . ? C51 P2 C61 C62 -73.13(13) . . . . ? Ru P2 C61 C62 55.91(13) . . . . ? C22 P2 C61 C66 53.88(13) . . . . ? C51 P2 C61 C66 162.29(12) . . . . ? Ru P2 C61 C66 -68.67(12) . . . . ? C66 C61 C62 C63 -55.5(2) . . . . ? P2 C61 C62 C63 178.72(14) . . . . ? C61 C62 C63 C64 56.5(2) . . . . ? C62 C63 C64 C65 -56.3(2) . . . . ? C63 C64 C65 C66 56.0(2) . . . . ? C64 C65 C66 C61 -56.1(2) . . . . ? C62 C61 C66 C65 55.27(19) . . . . ? P2 C61 C66 C65 -179.20(13) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.56 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.364 _refine_diff_density_min -0.184 _refine_diff_density_rms 0.041 #===END data_dal09j0 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C41 H54 O P2 Ru Si, C6 H6, 0.5(C5 H12)' _chemical_formula_sum 'C49.5 H76 O P2 Ru Si' _chemical_formula_weight 878.20 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' 'Si' 'Si' 0.0817 0.0704 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.6834(3) _cell_length_b 10.7231(3) _cell_length_c 23.2229(7) _cell_angle_alpha 98.9179(4) _cell_angle_beta 90.9953(4) _cell_angle_gamma 98.6300(4) _cell_volume 2353.21(12) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9970 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 27.39 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.239 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 938 _exptl_absorpt_coefficient_mu 0.461 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.9091 _exptl_absorpt_correction_T_max 0.9383 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 20859 _diffrn_reflns_av_R_equivalents 0.0245 _diffrn_reflns_av_sigmaI/netI 0.0362 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 0.89 _diffrn_reflns_theta_max 27.46 _reflns_number_total 10680 _reflns_number_gt 9221 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'DIRDIF-2008 (Beurskens et al., 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0398P)^2^+1.1570P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10680 _refine_ls_number_parameters 567 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0418 _refine_ls_R_factor_gt 0.0335 _refine_ls_wR_factor_ref 0.0846 _refine_ls_wR_factor_gt 0.0808 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.060 _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 Ru Ru 0.120609(16) 0.309570(16) 0.221411(7) 0.01873(5) Uani 1 1 d . . . P1 P 0.26799(5) 0.49484(5) 0.23372(2) 0.02081(11) Uani 1 1 d . . . P2 P 0.08478(5) 0.29304(5) 0.31393(2) 0.01918(11) Uani 1 1 d . . . Si Si 0.32037(6) 0.23051(6) 0.24007(3) 0.02235(12) Uani 1 1 d . . . O O 0.00648(16) 0.23299(15) 0.15356(6) 0.0277(3) Uani 1 1 d . A . C1 C 0.3472(3) 0.0645(2) 0.20506(11) 0.0333(5) Uani 1 1 d . . . H1A H 0.2705 0.0015 0.2147 0.040 Uiso 1 1 calc R . . H1B H 0.4362 0.0459 0.2197 0.040 Uiso 1 1 calc R . . H1C H 0.3488 0.0603 0.1626 0.040 Uiso 1 1 calc R . . C2 C -0.0226(3) 0.1431(2) 0.10124(10) 0.0366(6) Uani 1 1 d . . . C3A C -0.1327(9) 0.1801(10) 0.0655(4) 0.081(3) Uani 0.50 1 d P A 1 H3AA H -0.1140 0.2723 0.0652 0.097 Uiso 0.50 1 calc PR A 1 H3BA H -0.2239 0.1580 0.0820 0.097 Uiso 0.50 1 calc PR A 1 H3CA H -0.1334 0.1344 0.0255 0.097 Uiso 0.50 1 calc PR A 1 C4A C 0.1153(8) 0.1520(8) 0.0648(3) 0.067(2) Uani 0.50 1 d P A 1 H4AA H 0.1309 0.2340 0.0505 0.081 Uiso 0.50 1 calc PR A 1 H4BA H 0.1044 0.0821 0.0317 0.081 Uiso 0.50 1 calc PR A 1 H4CA H 0.1954 0.1454 0.0899 0.081 Uiso 0.50 1 calc PR A 1 C5A C -0.0522(13) 0.0115(6) 0.1150(3) 0.087(3) Uani 0.50 1 d P A 1 H5AA H 0.0209 -0.0015 0.1421 0.105 Uiso 0.50 1 calc PR A 1 H5BA H -0.0539 -0.0501 0.0790 0.105 Uiso 0.50 1 calc PR A 1 H5CA H -0.1431 -0.0008 0.1329 0.105 Uiso 0.50 1 calc PR A 1 C3B C -0.0535(9) 0.2149(8) 0.0543(3) 0.055(2) Uani 0.50 1 d P A 2 H3AB H -0.1385 0.2525 0.0629 0.067 Uiso 0.50 1 calc PR A 2 H3BB H -0.0675 0.1568 0.0170 0.067 Uiso 0.50 1 calc PR A 2 H3CB H 0.0249 0.2829 0.0520 0.067 Uiso 0.50 1 calc PR A 2 C4B C 0.0939(9) 0.0694(9) 0.0904(3) 0.080(3) Uani 0.50 1 d P A 2 H4AB H 0.1136 0.0326 0.1252 0.096 Uiso 0.50 1 calc PR A 2 H4BB H 0.1772 0.1260 0.0815 0.096 Uiso 0.50 1 calc PR A 2 H4CB H 0.0681 0.0006 0.0573 0.096 Uiso 0.50 1 calc PR A 2 C5B C -0.1583(9) 0.0533(7) 0.1118(3) 0.064(2) Uani 0.50 1 d P A 2 H5AB H -0.2321 0.1044 0.1231 0.077 Uiso 0.50 1 calc PR A 2 H5BB H -0.1400 0.0055 0.1431 0.077 Uiso 0.50 1 calc PR A 2 H5CB H -0.1882 -0.0067 0.0760 0.077 Uiso 0.50 1 calc PR A 2 C11 C 0.4721(2) 0.3430(2) 0.21765(9) 0.0243(4) Uani 1 1 d . . . C12 C 0.4466(2) 0.4675(2) 0.21592(9) 0.0258(5) Uani 1 1 d . . . C13 C 0.5508(2) 0.5583(2) 0.19931(12) 0.0361(6) Uani 1 1 d . . . H13 H 0.5330 0.6426 0.1981 0.043 Uiso 1 1 calc R . . C14 C 0.6799(2) 0.5252(3) 0.18464(12) 0.0406(6) Uani 1 1 d . . . H14 H 0.7507 0.5875 0.1737 0.049 Uiso 1 1 calc R . . C15 C 0.7070(2) 0.4031(3) 0.18571(11) 0.0355(6) Uani 1 1 d . . . H15 H 0.7957 0.3809 0.1753 0.043 Uiso 1 1 calc R . . C16 C 0.6037(2) 0.3130(2) 0.20210(10) 0.0308(5) Uani 1 1 d . . . H16 H 0.6225 0.2288 0.2028 0.037 Uiso 1 1 calc R . . C21 C 0.3477(2) 0.2372(2) 0.32213(9) 0.0228(4) Uani 1 1 d . . . C22 C 0.2382(2) 0.2709(2) 0.35688(9) 0.0231(4) Uani 1 1 d . . . C23 C 0.2511(2) 0.2836(3) 0.41713(10) 0.0357(6) Uani 1 1 d . . . H23 H 0.1756 0.3051 0.4403 0.043 Uiso 1 1 calc R . . C24 C 0.3742(3) 0.2648(3) 0.44372(11) 0.0438(7) Uani 1 1 d . . . H24 H 0.3831 0.2742 0.4850 0.053 Uiso 1 1 calc R . . C25 C 0.4834(3) 0.2326(3) 0.41022(11) 0.0402(6) Uani 1 1 d . . . H25 H 0.5678 0.2204 0.4285 0.048 Uiso 1 1 calc R . . C26 C 0.4701(2) 0.2181(2) 0.35004(11) 0.0299(5) Uani 1 1 d . . . H26 H 0.5455 0.1946 0.3273 0.036 Uiso 1 1 calc R . . C31 C 0.2205(2) 0.5858(2) 0.17644(9) 0.0255(4) Uani 1 1 d . . . H31 H 0.2927 0.6636 0.1784 0.031 Uiso 1 1 calc R . . C32 C 0.0788(2) 0.6299(2) 0.18755(11) 0.0309(5) Uani 1 1 d . . . H32A H 0.0058 0.5544 0.1871 0.037 Uiso 1 1 calc R . . H32B H 0.0822 0.6829 0.2266 0.037 Uiso 1 1 calc R . . C33 C 0.0406(3) 0.7072(3) 0.14129(12) 0.0423(6) Uani 1 1 d . . . H33A H -0.0521 0.7332 0.1490 0.051 Uiso 1 1 calc R . . H33B H 0.1103 0.7856 0.1433 0.051 Uiso 1 1 calc R . . C34 C 0.0369(3) 0.6292(3) 0.08115(13) 0.0535(8) Uani 1 1 d . . . H34A H 0.0152 0.6817 0.0517 0.064 Uiso 1 1 calc R . . H34B H -0.0381 0.5545 0.0782 0.064 Uiso 1 1 calc R . . C35 C 0.1763(3) 0.5834(3) 0.06860(12) 0.0513(7) Uani 1 1 d . . . H35A H 0.2492 0.6580 0.0672 0.062 Uiso 1 1 calc R . . H35B H 0.1691 0.5282 0.0300 0.062 Uiso 1 1 calc R . . C36 C 0.2191(3) 0.5086(3) 0.11522(10) 0.0381(6) Uani 1 1 d . . . H36A H 0.1528 0.4280 0.1131 0.046 Uiso 1 1 calc R . . H36B H 0.3133 0.4864 0.1075 0.046 Uiso 1 1 calc R . . C41 C 0.2945(2) 0.6202(2) 0.30047(9) 0.0253(4) Uani 1 1 d . . . H41 H 0.2005 0.6228 0.3174 0.030 Uiso 1 1 calc R . . C42 C 0.3870(3) 0.5811(2) 0.34687(11) 0.0344(5) Uani 1 1 d . . . H42A H 0.3491 0.4935 0.3533 0.041 Uiso 1 1 calc R . . H42B H 0.4825 0.5801 0.3325 0.041 Uiso 1 1 calc R . . C43 C 0.3938(3) 0.6723(3) 0.40451(12) 0.0448(7) Uani 1 1 d . . . H43A H 0.2994 0.6685 0.4204 0.054 Uiso 1 1 calc R . . H43B H 0.4561 0.6456 0.4330 0.054 Uiso 1 1 calc R . . C44 C 0.4483(3) 0.8085(3) 0.39614(13) 0.0521(8) Uani 1 1 d . . . H44A H 0.4463 0.8668 0.4335 0.063 Uiso 1 1 calc R . . H44B H 0.5464 0.8143 0.3842 0.063 Uiso 1 1 calc R . . C45 C 0.3595(3) 0.8493(2) 0.34990(13) 0.0498(7) Uani 1 1 d . . . H45A H 0.3999 0.9363 0.3435 0.060 Uiso 1 1 calc R . . H45B H 0.2640 0.8525 0.3639 0.060 Uiso 1 1 calc R . . C46 C 0.3514(3) 0.7577(2) 0.29212(11) 0.0373(6) Uani 1 1 d . . . H46A H 0.4457 0.7604 0.2761 0.045 Uiso 1 1 calc R . . H46B H 0.2896 0.7852 0.2637 0.045 Uiso 1 1 calc R . . C51 C -0.0006(2) 0.4173(2) 0.35994(9) 0.0218(4) Uani 1 1 d . . . H51 H 0.0765 0.4847 0.3788 0.026 Uiso 1 1 calc R . . C52 C -0.0879(2) 0.4818(2) 0.32117(9) 0.0259(5) Uani 1 1 d . . . H52A H -0.0295 0.5122 0.2901 0.031 Uiso 1 1 calc R . . H52B H -0.1670 0.4185 0.3023 0.031 Uiso 1 1 calc R . . C53 C -0.1447(3) 0.5945(2) 0.35608(11) 0.0361(6) Uani 1 1 d . . . H53A H -0.2037 0.6313 0.3300 0.043 Uiso 1 1 calc R . . H53B H -0.0657 0.6615 0.3719 0.043 Uiso 1 1 calc R . . C54 C -0.2309(3) 0.5532(3) 0.40619(11) 0.0397(6) Uani 1 1 d . . . H54A H -0.2608 0.6290 0.4297 0.048 Uiso 1 1 calc R . . H54B H -0.3158 0.4936 0.3902 0.048 Uiso 1 1 calc R . . C55 C -0.1460(3) 0.4882(2) 0.44479(10) 0.0359(6) Uani 1 1 d . . . H55A H -0.2051 0.4584 0.4758 0.043 Uiso 1 1 calc R . . H55B H -0.0662 0.5506 0.4638 0.043 Uiso 1 1 calc R . . C56 C -0.0910(2) 0.3745(2) 0.40958(9) 0.0269(5) Uani 1 1 d . . . H56A H -0.1708 0.3093 0.3928 0.032 Uiso 1 1 calc R . . H56B H -0.0345 0.3353 0.4357 0.032 Uiso 1 1 calc R . . C61 C -0.0340(2) 0.1407(2) 0.31816(9) 0.0223(4) Uani 1 1 d . . . H61 H -0.0559 0.1400 0.3600 0.027 Uiso 1 1 calc R . . C62 C -0.1729(2) 0.1301(2) 0.28353(10) 0.0279(5) Uani 1 1 d . . . H62A H -0.2194 0.2043 0.2980 0.033 Uiso 1 1 calc R . . H62B H -0.1541 0.1320 0.2419 0.033 Uiso 1 1 calc R . . C63 C -0.2704(2) 0.0066(2) 0.28916(12) 0.0360(6) Uani 1 1 d . . . H63A H -0.2976 0.0091 0.3302 0.043 Uiso 1 1 calc R . . H63B H -0.3565 0.0005 0.2646 0.043 Uiso 1 1 calc R . . C64 C -0.2008(3) -0.1109(2) 0.27061(12) 0.0393(6) Uani 1 1 d . . . H64A H -0.2637 -0.1883 0.2777 0.047 Uiso 1 1 calc R . . H64B H -0.1842 -0.1197 0.2283 0.047 Uiso 1 1 calc R . . C65 C -0.0626(2) -0.1001(2) 0.30445(12) 0.0356(6) Uani 1 1 d . . . H65A H -0.0168 -0.1749 0.2903 0.043 Uiso 1 1 calc R . . H65B H -0.0803 -0.1002 0.3463 0.043 Uiso 1 1 calc R . . C66 C 0.0346(2) 0.0226(2) 0.29735(11) 0.0298(5) Uani 1 1 d . . . H66A H 0.0571 0.0204 0.2558 0.036 Uiso 1 1 calc R . . H66B H 0.1231 0.0280 0.3202 0.036 Uiso 1 1 calc R . . C11S C 0.612(2) 0.7468(18) 0.0720(7) 0.083(5) Uani 0.50 1 d P B 1 H11S H 0.6565 0.7129 0.1016 0.100 Uiso 0.50 1 calc PR B 1 C12S C 0.5274(14) 0.8421(16) 0.0900(7) 0.077(4) Uani 0.50 1 d P B 1 H12S H 0.5261 0.8852 0.1289 0.093 Uiso 0.50 1 calc PR B 1 C13S C 0.4474(15) 0.8641(16) 0.0441(12) 0.093(6) Uani 0.50 1 d P B 1 H13S H 0.3755 0.9156 0.0496 0.112 Uiso 0.50 1 calc PR B 1 C14S C 0.482(3) 0.802(3) -0.0150(13) 0.107(9) Uani 0.50 1 d P B 1 H14S H 0.4347 0.8219 -0.0478 0.128 Uiso 0.50 1 calc PR B 1 C15S C 0.555(3) 0.735(3) -0.0235(12) 0.141(11) Uani 0.50 1 d P B 1 H15S H 0.5651 0.6978 -0.0628 0.170 Uiso 0.50 1 calc PR B 1 C16S C 0.633(2) 0.703(2) 0.0185(11) 0.133(6) Uani 0.50 1 d P B 1 H16S H 0.7011 0.6494 0.0090 0.160 Uiso 0.50 1 calc PR B 1 C21S C 0.5954(15) 0.659(2) 0.0526(9) 0.125(6) Uani 0.50 1 d P C 2 H21S H 0.6364 0.5980 0.0697 0.151 Uiso 0.50 1 calc PR C 2 C22S C 0.589(4) 0.782(2) 0.0887(8) 0.142(13) Uani 0.50 1 d P C 2 H22S H 0.6296 0.8064 0.1271 0.171 Uiso 0.50 1 calc PR C 2 C23S C 0.516(3) 0.859(3) 0.0592(12) 0.153(13) Uani 0.50 1 d P C 2 H23S H 0.5063 0.9404 0.0802 0.183 Uiso 0.50 1 calc PR C 2 C24S C 0.457(2) 0.829(3) 0.0031(10) 0.085(6) Uani 0.50 1 d P C 2 H24S H 0.4011 0.8806 -0.0134 0.101 Uiso 0.50 1 calc PR C 2 C25S C 0.493(3) 0.704(3) -0.0292(9) 0.110(9) Uani 0.50 1 d P C 2 H25S H 0.4736 0.6819 -0.0701 0.132 Uiso 0.50 1 calc PR C 2 C26S C 0.5488(16) 0.6275(19) -0.0014(8) 0.120(5) Uani 0.50 1 d P C 2 H26S H 0.5564 0.5445 -0.0212 0.145 Uiso 0.50 1 calc PR C 2 C31S C 0.2395(10) -0.0291(11) 0.5199(7) 0.143(2) Uiso 0.50 1 d PD D -1 H31A H 0.2943 -0.0994 0.5135 0.171 Uiso 0.50 1 calc PR D -1 H31B H 0.2321 -0.0022 0.5619 0.171 Uiso 0.50 1 calc PR D -1 H31C H 0.2858 0.0431 0.5026 0.171 Uiso 0.50 1 calc PR D -1 C32S C 0.0927(9) -0.0739(9) 0.4914(6) 0.143(2) Uiso 0.50 1 d PD D -1 H32C H 0.0444 -0.1467 0.5086 0.171 Uiso 0.50 1 calc PR D -1 H32D H 0.0985 -0.1016 0.4489 0.171 Uiso 0.50 1 calc PR D -1 C33S C 0.0105(8) 0.0437(8) 0.5032(7) 0.143(2) Uiso 0.50 1 d PD D -1 H33C H 0.0192 0.0821 0.5449 0.171 Uiso 0.50 1 calc PR D -1 H33D H 0.0463 0.1100 0.4795 0.171 Uiso 0.50 1 calc PR D -1 C34S C -0.1442(8) -0.0140(9) 0.4847(6) 0.143(2) Uiso 0.50 1 d PD D -1 H34C H -0.1491 -0.0641 0.4450 0.171 Uiso 0.50 1 calc PR D -1 H34D H -0.1822 -0.0720 0.5119 0.171 Uiso 0.50 1 calc PR D -1 C35S C -0.2298(10) 0.0935(11) 0.4859(7) 0.143(2) Uiso 0.50 1 d PD D -1 H35C H -0.3266 0.0579 0.4731 0.171 Uiso 0.50 1 calc PR D -1 H35D H -0.1904 0.1515 0.4596 0.171 Uiso 0.50 1 calc PR D -1 H35E H -0.2276 0.1405 0.5257 0.171 Uiso 0.50 1 calc PR D -1 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 Ru 0.01722(8) 0.01937(9) 0.01878(9) 0.00112(6) 0.00025(6) 0.00223(6) P1 0.0174(2) 0.0208(3) 0.0241(3) 0.0036(2) 0.0009(2) 0.0023(2) P2 0.0166(2) 0.0205(3) 0.0206(3) 0.0025(2) 0.00111(19) 0.0038(2) Si 0.0202(3) 0.0228(3) 0.0245(3) 0.0020(2) 0.0030(2) 0.0065(2) O 0.0301(8) 0.0282(8) 0.0221(8) -0.0008(6) -0.0053(6) 0.0012(6) C1 0.0323(12) 0.0292(12) 0.0383(13) -0.0021(10) 0.0030(10) 0.0122(10) C2 0.0452(14) 0.0330(13) 0.0271(12) -0.0057(10) -0.0100(10) 0.0038(11) C3A 0.081(6) 0.111(9) 0.046(5) -0.028(5) -0.035(5) 0.047(6) C4A 0.061(4) 0.083(6) 0.046(4) -0.026(4) 0.017(3) 0.008(4) C5A 0.167(10) 0.031(4) 0.048(4) -0.010(3) 0.006(6) -0.019(5) C3B 0.081(6) 0.052(4) 0.025(3) 0.003(3) -0.021(4) -0.009(4) C4B 0.079(6) 0.098(7) 0.052(5) -0.043(4) -0.021(4) 0.039(5) C5B 0.091(6) 0.048(4) 0.037(3) -0.001(3) -0.011(4) -0.031(4) C11 0.0203(10) 0.0308(12) 0.0222(10) 0.0036(9) 0.0018(8) 0.0060(9) C12 0.0189(10) 0.0315(12) 0.0263(11) 0.0043(9) 0.0022(8) 0.0022(9) C13 0.0242(11) 0.0356(14) 0.0491(15) 0.0117(11) 0.0044(10) 0.0013(10) C14 0.0222(12) 0.0496(16) 0.0499(16) 0.0150(13) 0.0076(11) -0.0025(11) C15 0.0194(11) 0.0509(16) 0.0372(13) 0.0079(11) 0.0046(9) 0.0078(10) C16 0.0263(11) 0.0385(13) 0.0295(12) 0.0053(10) 0.0030(9) 0.0109(10) C21 0.0207(10) 0.0201(10) 0.0277(11) 0.0042(8) 0.0009(8) 0.0028(8) C22 0.0195(10) 0.0231(11) 0.0266(11) 0.0045(8) -0.0011(8) 0.0024(8) C23 0.0266(12) 0.0536(16) 0.0280(12) 0.0042(11) 0.0016(9) 0.0124(11) C24 0.0345(14) 0.072(2) 0.0263(12) 0.0055(12) -0.0056(10) 0.0148(13) C25 0.0252(12) 0.0582(17) 0.0388(14) 0.0080(12) -0.0069(10) 0.0116(11) C26 0.0206(10) 0.0321(12) 0.0382(13) 0.0064(10) 0.0014(9) 0.0074(9) C31 0.0242(11) 0.0248(11) 0.0279(11) 0.0076(9) 0.0014(8) 0.0017(9) C32 0.0271(11) 0.0318(12) 0.0365(13) 0.0113(10) 0.0007(9) 0.0076(9) C33 0.0346(13) 0.0433(15) 0.0551(17) 0.0245(13) -0.0020(12) 0.0085(12) C34 0.0525(17) 0.066(2) 0.0460(17) 0.0308(15) -0.0138(14) 0.0023(15) C35 0.065(2) 0.063(2) 0.0278(14) 0.0154(13) -0.0007(13) 0.0081(16) C36 0.0475(15) 0.0413(15) 0.0269(12) 0.0068(11) 0.0041(11) 0.0094(12) C41 0.0223(10) 0.0220(11) 0.0289(11) -0.0003(9) -0.0021(8) 0.0000(8) C42 0.0367(13) 0.0295(12) 0.0344(13) -0.0001(10) -0.0119(10) 0.0040(10) C43 0.0534(17) 0.0406(15) 0.0354(14) -0.0023(12) -0.0160(12) 0.0023(13) C44 0.0589(18) 0.0398(16) 0.0469(17) -0.0101(13) -0.0139(14) -0.0073(14) C45 0.067(2) 0.0238(13) 0.0519(17) -0.0028(12) -0.0072(14) -0.0038(13) C46 0.0428(14) 0.0243(12) 0.0413(14) 0.0039(10) -0.0057(11) -0.0037(10) C51 0.0211(10) 0.0218(10) 0.0223(10) 0.0005(8) 0.0012(8) 0.0060(8) C52 0.0257(11) 0.0265(11) 0.0274(11) 0.0069(9) 0.0037(9) 0.0075(9) C53 0.0395(14) 0.0332(13) 0.0410(14) 0.0091(11) 0.0053(11) 0.0190(11) C54 0.0424(14) 0.0425(15) 0.0397(14) 0.0048(12) 0.0099(11) 0.0245(12) C55 0.0407(14) 0.0418(14) 0.0278(12) 0.0011(10) 0.0093(10) 0.0181(11) C56 0.0274(11) 0.0309(12) 0.0252(11) 0.0064(9) 0.0053(9) 0.0106(9) C61 0.0199(10) 0.0219(10) 0.0258(11) 0.0050(8) 0.0035(8) 0.0038(8) C62 0.0206(10) 0.0251(11) 0.0375(13) 0.0048(9) -0.0003(9) 0.0029(9) C63 0.0232(11) 0.0304(13) 0.0535(16) 0.0083(11) -0.0011(10) 0.0001(10) C64 0.0367(14) 0.0249(12) 0.0537(16) 0.0043(11) 0.0025(12) -0.0019(10) C65 0.0331(13) 0.0219(12) 0.0534(16) 0.0082(11) 0.0068(11) 0.0064(10) C66 0.0245(11) 0.0237(11) 0.0418(13) 0.0040(10) 0.0037(9) 0.0069(9) C11S 0.112(10) 0.075(10) 0.066(11) 0.008(8) -0.014(8) 0.032(8) C12S 0.074(6) 0.062(7) 0.093(10) -0.001(7) 0.019(6) 0.011(5) C13S 0.073(8) 0.074(9) 0.135(19) 0.006(10) 0.031(10) 0.025(7) C14S 0.103(17) 0.133(19) 0.089(15) 0.017(13) 0.029(9) 0.030(14) C15S 0.18(3) 0.104(13) 0.139(18) -0.017(12) 0.051(17) 0.040(18) C16S 0.136(14) 0.134(14) 0.161(19) 0.043(14) 0.060(13) 0.095(12) C21S 0.104(9) 0.194(19) 0.098(12) 0.091(14) 0.008(8) 0.014(11) C22S 0.26(3) 0.082(15) 0.061(9) 0.010(11) 0.035(12) -0.044(15) C23S 0.19(2) 0.122(19) 0.111(16) 0.005(13) -0.010(19) -0.074(18) C24S 0.066(8) 0.091(13) 0.10(2) 0.031(13) 0.023(11) 0.021(8) C25S 0.102(12) 0.17(3) 0.058(7) 0.043(11) 0.002(7) 0.009(13) C26S 0.097(9) 0.180(17) 0.109(12) 0.072(11) 0.060(8) 0.042(10) _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 Ru O 1.9090(14) . ? Ru P2 2.2122(5) . ? Ru P1 2.2415(6) . ? Ru Si 2.2859(6) . ? P1 C12 1.841(2) . ? P1 C31 1.857(2) . ? P1 C41 1.874(2) . ? P2 C22 1.840(2) . ? P2 C61 1.868(2) . ? P2 C51 1.876(2) . ? Si C11 1.891(2) . ? Si C1 1.896(2) . ? Si C21 1.908(2) . ? O C2 1.424(3) . ? C2 C4B 1.475(8) . ? C2 C3A 1.478(8) . ? C2 C3B 1.479(8) . ? C2 C5A 1.481(8) . ? C2 C5B 1.555(7) . ? C2 C4A 1.591(7) . ? C11 C16 1.400(3) . ? C11 C12 1.400(3) . ? C12 C13 1.396(3) . ? C13 C14 1.384(3) . ? C14 C15 1.377(4) . ? C15 C16 1.384(3) . ? C21 C26 1.398(3) . ? C21 C22 1.401(3) . ? C22 C23 1.386(3) . ? C23 C24 1.388(3) . ? C24 C25 1.378(4) . ? C25 C26 1.384(3) . ? C31 C36 1.529(3) . ? C31 C32 1.531(3) . ? C32 C33 1.528(3) . ? C33 C34 1.510(4) . ? C34 C35 1.522(4) . ? C35 C36 1.530(4) . ? C41 C42 1.536(3) . ? C41 C46 1.537(3) . ? C42 C43 1.525(3) . ? C43 C44 1.520(4) . ? C44 C45 1.519(4) . ? C45 C46 1.529(4) . ? C51 C52 1.532(3) . ? C51 C56 1.545(3) . ? C52 C53 1.526(3) . ? C53 C54 1.527(4) . ? C54 C55 1.518(3) . ? C55 C56 1.529(3) . ? C61 C66 1.534(3) . ? C61 C62 1.535(3) . ? C62 C63 1.531(3) . ? C63 C64 1.525(3) . ? C64 C65 1.520(3) . ? C65 C66 1.532(3) . ? C11S C16S 1.29(2) . ? C11S C12S 1.42(2) . ? C12S C13S 1.38(3) . ? C13S C14S 1.50(2) . ? C14S C15S 1.08(4) . ? C15S C16S 1.34(3) . ? C21S C26S 1.30(3) . ? C21S C22S 1.45(3) . ? C22S C23S 1.41(4) . ? C23S C24S 1.38(3) . ? C24S C25S 1.52(4) . ? C25S C26S 1.29(3) . ? C31S C32S 1.534(5) . ? C32S C33S 1.581(5) . ? C33S C34S 1.559(5) . ? C34S C35S 1.514(5) . ? 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 O Ru P2 129.16(5) . . ? O Ru P1 127.21(5) . . ? P2 Ru P1 99.25(2) . . ? O Ru Si 119.03(5) . . ? P2 Ru Si 82.70(2) . . ? P1 Ru Si 82.27(2) . . ? C12 P1 C31 102.96(10) . . ? C12 P1 C41 103.69(10) . . ? C31 P1 C41 102.49(10) . . ? C12 P1 Ru 110.68(7) . . ? C31 P1 Ru 107.20(7) . . ? C41 P1 Ru 127.20(7) . . ? C22 P2 C61 100.49(9) . . ? C22 P2 C51 106.57(9) . . ? C61 P2 C51 103.54(9) . . ? C22 P2 Ru 115.53(7) . . ? C61 P2 Ru 109.42(7) . . ? C51 P2 Ru 119.07(7) . . ? C11 Si C1 105.61(10) . . ? C11 Si C21 105.71(9) . . ? C1 Si C21 106.21(10) . . ? C11 Si Ru 107.34(7) . . ? C1 Si Ru 121.23(8) . . ? C21 Si Ru 109.70(7) . . ? C2 O Ru 152.02(15) . . ? O C2 C4B 110.0(3) . . ? O C2 C3A 109.8(4) . . ? O C2 C3B 107.3(3) . . ? C4B C2 C3B 115.0(6) . . ? O C2 C5A 110.2(3) . . ? C3A C2 C5A 115.1(6) . . ? O C2 C5B 105.6(3) . . ? C4B C2 C5B 110.2(6) . . ? C3B C2 C5B 108.3(4) . . ? O C2 C4A 107.3(3) . . ? C3A C2 C4A 106.8(6) . . ? C5A C2 C4A 107.3(6) . . ? C16 C11 C12 118.1(2) . . ? C16 C11 Si 126.52(18) . . ? C12 C11 Si 115.33(15) . . ? C13 C12 C11 120.3(2) . . ? C13 C12 P1 124.99(18) . . ? C11 C12 P1 114.68(16) . . ? C14 C13 C12 119.9(2) . . ? C15 C14 C13 120.8(2) . . ? C14 C15 C16 119.3(2) . . ? C15 C16 C11 121.6(2) . . ? C26 C21 C22 118.0(2) . . ? C26 C21 Si 125.29(17) . . ? C22 C21 Si 116.56(15) . . ? C23 C22 C21 120.6(2) . . ? C23 C22 P2 126.47(17) . . ? C21 C22 P2 112.92(16) . . ? C22 C23 C24 120.1(2) . . ? C25 C24 C23 120.0(2) . . ? C24 C25 C26 120.0(2) . . ? C25 C26 C21 121.2(2) . . ? C36 C31 C32 110.12(19) . . ? C36 C31 P1 112.12(16) . . ? C32 C31 P1 110.85(15) . . ? C33 C32 C31 111.1(2) . . ? C34 C33 C32 110.5(2) . . ? C33 C34 C35 111.0(2) . . ? C34 C35 C36 111.5(2) . . ? C31 C36 C35 111.6(2) . . ? C42 C41 C46 108.91(18) . . ? C42 C41 P1 110.73(15) . . ? C46 C41 P1 117.43(16) . . ? C43 C42 C41 111.7(2) . . ? C44 C43 C42 110.9(2) . . ? C45 C44 C43 110.6(2) . . ? C44 C45 C46 111.8(2) . . ? C45 C46 C41 111.0(2) . . ? C52 C51 C56 108.89(17) . . ? C52 C51 P2 110.11(14) . . ? C56 C51 P2 117.40(15) . . ? C53 C52 C51 111.74(18) . . ? C52 C53 C54 111.2(2) . . ? C55 C54 C53 110.6(2) . . ? C54 C55 C56 111.4(2) . . ? C55 C56 C51 110.73(19) . . ? C66 C61 C62 109.15(18) . . ? C66 C61 P2 112.31(14) . . ? C62 C61 P2 112.34(15) . . ? C63 C62 C61 111.48(19) . . ? C64 C63 C62 111.6(2) . . ? C65 C64 C63 110.7(2) . . ? C64 C65 C66 111.1(2) . . ? C65 C66 C61 110.87(18) . . ? C16S C11S C12S 124.6(15) . . ? C13S C12S C11S 111.7(14) . . ? C12S C13S C14S 115.4(18) . . ? C15S C14S C13S 125(3) . . ? C14S C15S C16S 123(3) . . ? C11S C16S C15S 118.5(15) . . ? C26S C21S C22S 124.9(18) . . ? C23S C22S C21S 111.3(19) . . ? C24S C23S C22S 127(2) . . ? C23S C24S C25S 113(2) . . ? C26S C25S C24S 120.3(19) . . ? C25S C26S C21S 123(2) . . ? C31S C32S C33S 106.8(4) . . ? C34S C33S C32S 104.5(4) . . ? C35S C34S C33S 109.1(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 O Ru P1 C12 -94.15(10) . . . . ? P2 Ru P1 C12 107.89(8) . . . . ? Si Ru P1 C12 26.63(8) . . . . ? O Ru P1 C31 17.42(10) . . . . ? P2 Ru P1 C31 -140.54(7) . . . . ? Si Ru P1 C31 138.20(8) . . . . ? O Ru P1 C41 138.70(11) . . . . ? P2 Ru P1 C41 -19.26(9) . . . . ? Si Ru P1 C41 -100.51(9) . . . . ? O Ru P2 C22 136.75(10) . . . . ? P1 Ru P2 C22 -65.92(8) . . . . ? Si Ru P2 C22 14.98(8) . . . . ? O Ru P2 C61 24.27(9) . . . . ? P1 Ru P2 C61 -178.40(7) . . . . ? Si Ru P2 C61 -97.50(7) . . . . ? O Ru P2 C51 -94.41(10) . . . . ? P1 Ru P2 C51 62.91(8) . . . . ? Si Ru P2 C51 143.81(8) . . . . ? O Ru Si C11 102.12(9) . . . . ? P2 Ru Si C11 -126.82(7) . . . . ? P1 Ru Si C11 -26.39(7) . . . . ? O Ru Si C1 -19.15(11) . . . . ? P2 Ru Si C1 111.92(10) . . . . ? P1 Ru Si C1 -147.66(10) . . . . ? O Ru Si C21 -143.48(9) . . . . ? P2 Ru Si C21 -12.41(7) . . . . ? P1 Ru Si C21 88.01(7) . . . . ? P2 Ru O C2 -107.9(3) . . . . ? P1 Ru O C2 100.7(3) . . . . ? Si Ru O C2 -2.5(3) . . . . ? Ru O C2 C4B -2.8(7) . . . . ? Ru O C2 C3A -164.2(5) . . . . ? Ru O C2 C3B -128.5(4) . . . . ? Ru O C2 C5A 68.0(6) . . . . ? Ru O C2 C5B 116.2(5) . . . . ? Ru O C2 C4A -48.6(5) . . . . ? C1 Si C11 C16 -25.5(2) . . . . ? C21 Si C11 C16 86.8(2) . . . . ? Ru Si C11 C16 -156.13(18) . . . . ? C1 Si C11 C12 153.42(17) . . . . ? C21 Si C11 C12 -94.27(17) . . . . ? Ru Si C11 C12 22.78(17) . . . . ? C16 C11 C12 C13 -0.3(3) . . . . ? Si C11 C12 C13 -179.28(18) . . . . ? C16 C11 C12 P1 177.19(16) . . . . ? Si C11 C12 P1 -1.8(2) . . . . ? C31 P1 C12 C13 42.3(2) . . . . ? C41 P1 C12 C13 -64.2(2) . . . . ? Ru P1 C12 C13 156.56(19) . . . . ? C31 P1 C12 C11 -135.05(17) . . . . ? C41 P1 C12 C11 118.42(17) . . . . ? Ru P1 C12 C11 -20.78(18) . . . . ? C11 C12 C13 C14 -0.2(4) . . . . ? P1 C12 C13 C14 -177.4(2) . . . . ? C12 C13 C14 C15 0.6(4) . . . . ? C13 C14 C15 C16 -0.5(4) . . . . ? C14 C15 C16 C11 0.0(4) . . . . ? C12 C11 C16 C15 0.4(3) . . . . ? Si C11 C16 C15 179.26(18) . . . . ? C11 Si C21 C26 -52.7(2) . . . . ? C1 Si C21 C26 59.2(2) . . . . ? Ru Si C21 C26 -168.19(17) . . . . ? C11 Si C21 C22 123.61(17) . . . . ? C1 Si C21 C22 -124.50(17) . . . . ? Ru Si C21 C22 8.17(18) . . . . ? C26 C21 C22 C23 -0.6(3) . . . . ? Si C21 C22 C23 -177.22(18) . . . . ? C26 C21 C22 P2 179.88(16) . . . . ? Si C21 C22 P2 3.3(2) . . . . ? C61 P2 C22 C23 -76.3(2) . . . . ? C51 P2 C22 C23 31.4(2) . . . . ? Ru P2 C22 C23 166.14(19) . . . . ? C61 P2 C22 C21 103.22(17) . . . . ? C51 P2 C22 C21 -149.10(16) . . . . ? Ru P2 C22 C21 -14.37(18) . . . . ? C21 C22 C23 C24 1.0(4) . . . . ? P2 C22 C23 C24 -179.5(2) . . . . ? C22 C23 C24 C25 -0.5(4) . . . . ? C23 C24 C25 C26 -0.4(4) . . . . ? C24 C25 C26 C21 0.9(4) . . . . ? C22 C21 C26 C25 -0.4(3) . . . . ? Si C21 C26 C25 175.9(2) . . . . ? C12 P1 C31 C36 62.25(18) . . . . ? C41 P1 C31 C36 169.69(17) . . . . ? Ru P1 C31 C36 -54.52(17) . . . . ? C12 P1 C31 C32 -174.24(16) . . . . ? C41 P1 C31 C32 -66.80(17) . . . . ? Ru P1 C31 C32 68.98(16) . . . . ? C36 C31 C32 C33 -56.6(3) . . . . ? P1 C31 C32 C33 178.77(17) . . . . ? C31 C32 C33 C34 58.2(3) . . . . ? C32 C33 C34 C35 -57.2(3) . . . . ? C33 C34 C35 C36 55.5(3) . . . . ? C32 C31 C36 C35 54.7(3) . . . . ? P1 C31 C36 C35 178.58(19) . . . . ? C34 C35 C36 C31 -54.5(3) . . . . ? C12 P1 C41 C42 -51.27(19) . . . . ? C31 P1 C41 C42 -158.15(16) . . . . ? Ru P1 C41 C42 78.60(18) . . . . ? C12 P1 C41 C46 74.66(19) . . . . ? C31 P1 C41 C46 -32.22(19) . . . . ? Ru P1 C41 C46 -155.48(14) . . . . ? C46 C41 C42 C43 57.2(3) . . . . ? P1 C41 C42 C43 -172.21(18) . . . . ? C41 C42 C43 C44 -57.6(3) . . . . ? C42 C43 C44 C45 55.7(3) . . . . ? C43 C44 C45 C46 -55.7(3) . . . . ? C44 C45 C46 C41 56.7(3) . . . . ? C42 C41 C46 C45 -56.3(3) . . . . ? P1 C41 C46 C45 176.90(18) . . . . ? C22 P2 C51 C52 156.63(15) . . . . ? C61 P2 C51 C52 -97.88(16) . . . . ? Ru P2 C51 C52 23.80(17) . . . . ? C22 P2 C51 C56 -78.06(17) . . . . ? C61 P2 C51 C56 27.44(18) . . . . ? Ru P2 C51 C56 149.11(13) . . . . ? C56 C51 C52 C53 56.9(2) . . . . ? P2 C51 C52 C53 -173.03(16) . . . . ? C51 C52 C53 C54 -56.7(3) . . . . ? C52 C53 C54 C55 55.3(3) . . . . ? C53 C54 C55 C56 -56.2(3) . . . . ? C54 C55 C56 C51 57.9(3) . . . . ? C52 C51 C56 C55 -57.2(2) . . . . ? P2 C51 C56 C55 176.86(15) . . . . ? C22 P2 C61 C66 -54.65(17) . . . . ? C51 P2 C61 C66 -164.71(15) . . . . ? Ru P2 C61 C66 67.36(16) . . . . ? C22 P2 C61 C62 -178.15(15) . . . . ? C51 P2 C61 C62 71.79(17) . . . . ? Ru P2 C61 C62 -56.15(16) . . . . ? C66 C61 C62 C63 56.6(2) . . . . ? P2 C61 C62 C63 -178.19(16) . . . . ? C61 C62 C63 C64 -55.8(3) . . . . ? C62 C63 C64 C65 54.8(3) . . . . ? C63 C64 C65 C66 -56.0(3) . . . . ? C64 C65 C66 C61 58.3(3) . . . . ? C62 C61 C66 C65 -57.7(3) . . . . ? P2 C61 C66 C65 177.00(17) . . . . ? C16S C11S C12S C13S 12(3) . . . . ? C11S C12S C13S C14S -9(3) . . . . ? C12S C13S C14S C15S 6(5) . . . . ? C13S C14S C15S C16S -3(6) . . . . ? C12S C11S C16S C15S -10(4) . . . . ? C14S C15S C16S C11S 5(5) . . . . ? C26S C21S C22S C23S 5(3) . . . . ? C21S C22S C23S C24S -1(4) . . . . ? C22S C23S C24S C25S -7(4) . . . . ? C23S C24S C25S C26S 12(3) . . . . ? C24S C25S C26S C21S -10(3) . . . . ? C22S C21S C26S C25S 1(3) . . . . ? C31S C32S C33S C34S -168.9(12) . . . . ? C32S C33S C34S C35S -171.9(11) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.959 _refine_diff_density_min -0.704 _refine_diff_density_rms 0.064 #===END data_dal08e6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H65 N P2 Ru Si' _chemical_formula_weight 811.08 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 '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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.686(5) _cell_length_b 17.529(6) _cell_length_c 17.303(6) _cell_angle_alpha 90.00 _cell_angle_beta 95.650(5) _cell_angle_gamma 90.00 _cell_volume 4131(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 5522 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 22.56 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.304 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1720 _exptl_absorpt_coefficient_mu 0.518 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.7981 _exptl_absorpt_correction_T_max 0.9481 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 30048 _diffrn_reflns_av_R_equivalents 0.0769 _diffrn_reflns_av_sigmaI/netI 0.0595 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 25.68 _reflns_number_total 7809 _reflns_number_gt 5620 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'DIRDIF-99 (Beurskens et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0337P)^2^+1.3609P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7809 _refine_ls_number_parameters 453 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0683 _refine_ls_R_factor_gt 0.0379 _refine_ls_wR_factor_ref 0.0847 _refine_ls_wR_factor_gt 0.0741 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.008 _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 Ru Ru 0.084686(17) 0.169001(15) 0.193186(14) 0.02338(8) Uani 1 1 d . . . P1 P -0.02963(6) 0.23657(5) 0.11732(4) 0.02397(19) Uani 1 1 d . . . P2 P -0.00971(6) 0.11939(5) 0.27969(4) 0.02444(19) Uani 1 1 d . . . Si Si 0.08646(6) 0.27581(5) 0.26865(5) 0.0255(2) Uani 1 1 d . . . N N 0.23085(17) 0.16300(15) 0.19986(15) 0.0295(6) Uani 1 1 d . . . H1N H 0.2614 0.1963 0.2318 0.035 Uiso 1 1 calc R . . C1 C 0.2065(2) 0.3069(2) 0.32234(19) 0.0364(8) Uani 1 1 d . . . H1A H 0.2327 0.2656 0.3565 0.044 Uiso 1 1 calc R . . H1B H 0.1957 0.3523 0.3535 0.044 Uiso 1 1 calc R . . H1C H 0.2535 0.3190 0.2849 0.044 Uiso 1 1 calc R . . C2 C 0.2929(2) 0.11542(19) 0.16293(17) 0.0290(7) Uani 1 1 d . . . C3 C 0.3959(2) 0.1242(2) 0.1741(2) 0.0357(8) Uani 1 1 d . . . C4 C 0.4543(3) 0.0774(2) 0.1336(2) 0.0456(10) Uani 1 1 d . . . H4 H 0.5236 0.0838 0.1398 0.055 Uiso 1 1 calc R . . C5 C 0.4131(3) 0.0211(2) 0.0840(2) 0.0514(11) Uani 1 1 d . . . H5 H 0.4540 -0.0105 0.0562 0.062 Uiso 1 1 calc R . . C6 C 0.3128(3) 0.0112(2) 0.07532(19) 0.0436(10) Uani 1 1 d . . . H6 H 0.2850 -0.0280 0.0422 0.052 Uiso 1 1 calc R . . C7 C 0.2516(2) 0.05777(19) 0.11429(18) 0.0334(8) Uani 1 1 d . . . C8 C 0.4405(2) 0.1838(2) 0.2295(2) 0.0487(10) Uani 1 1 d . . . H8A H 0.4215 0.2346 0.2099 0.058 Uiso 1 1 calc R . . H8B H 0.5122 0.1791 0.2341 0.058 Uiso 1 1 calc R . . H8C H 0.4168 0.1764 0.2806 0.058 Uiso 1 1 calc R . . C9 C 0.1432(2) 0.0499(2) 0.10521(19) 0.0385(9) Uani 1 1 d . . . H9A H 0.1134 0.0986 0.0880 0.046 Uiso 1 1 calc R . . H9B H 0.1204 0.0355 0.1551 0.046 Uiso 1 1 calc R . . H9C H 0.1242 0.0104 0.0665 0.046 Uiso 1 1 calc R . . C11 C 0.0436(2) 0.35862(18) 0.20492(17) 0.0248(7) Uani 1 1 d . . . C12 C -0.0083(2) 0.33946(18) 0.13373(17) 0.0258(7) Uani 1 1 d . . . C13 C -0.0394(2) 0.39695(19) 0.08091(19) 0.0322(8) Uani 1 1 d . . . H13 H -0.0739 0.3837 0.0324 0.039 Uiso 1 1 calc R . . C14 C -0.0208(2) 0.47272(19) 0.09833(19) 0.0323(8) Uani 1 1 d . . . H14 H -0.0428 0.5113 0.0622 0.039 Uiso 1 1 calc R . . C15 C 0.0298(2) 0.49226(19) 0.16831(19) 0.0365(8) Uani 1 1 d . . . H15 H 0.0428 0.5443 0.1805 0.044 Uiso 1 1 calc R . . C16 C 0.0616(2) 0.43591(18) 0.22056(19) 0.0320(8) Uani 1 1 d . . . H16 H 0.0968 0.4500 0.2685 0.038 Uiso 1 1 calc R . . C21 C -0.0015(2) 0.26259(18) 0.34549(17) 0.0255(7) Uani 1 1 d . . . C22 C -0.0412(2) 0.18989(18) 0.35278(17) 0.0262(7) Uani 1 1 d . . . C23 C -0.0984(2) 0.1753(2) 0.41399(18) 0.0337(8) Uani 1 1 d . . . H23 H -0.1228 0.1253 0.4210 0.040 Uiso 1 1 calc R . . C24 C -0.1197(2) 0.2329(2) 0.46431(19) 0.0364(8) Uani 1 1 d . . . H24 H -0.1585 0.2222 0.5056 0.044 Uiso 1 1 calc R . . C25 C -0.0850(2) 0.3054(2) 0.45491(18) 0.0327(8) Uani 1 1 d . . . H25 H -0.1021 0.3455 0.4881 0.039 Uiso 1 1 calc R . . C26 C -0.0252(2) 0.31971(19) 0.39698(17) 0.0296(8) Uani 1 1 d . . . H26 H 0.0007 0.3696 0.3919 0.035 Uiso 1 1 calc R . . C31 C -0.0103(2) 0.22899(19) 0.01285(16) 0.0263(7) Uani 1 1 d . . . H31 H -0.0522 0.2695 -0.0143 0.032 Uiso 1 1 calc R . . C32 C 0.0958(2) 0.2473(2) -0.00278(17) 0.0307(8) Uani 1 1 d . . . H32A H 0.1150 0.2977 0.0198 0.037 Uiso 1 1 calc R . . H32B H 0.1407 0.2084 0.0224 0.037 Uiso 1 1 calc R . . C33 C 0.1052(2) 0.2484(2) -0.09009(18) 0.0378(9) Uani 1 1 d . . . H33A H 0.0659 0.2910 -0.1144 0.045 Uiso 1 1 calc R . . H33B H 0.1747 0.2567 -0.0992 0.045 Uiso 1 1 calc R . . C34 C 0.0696(2) 0.1736(2) -0.12710(19) 0.0396(9) Uani 1 1 d . . . H34A H 0.0730 0.1766 -0.1839 0.048 Uiso 1 1 calc R . . H34B H 0.1135 0.1319 -0.1066 0.048 Uiso 1 1 calc R . . C35 C -0.0346(2) 0.15541(19) -0.11122(17) 0.0326(8) Uani 1 1 d . . . H35A H -0.0539 0.1054 -0.1345 0.039 Uiso 1 1 calc R . . H35B H -0.0795 0.1945 -0.1360 0.039 Uiso 1 1 calc R . . C36 C -0.0450(2) 0.15315(19) -0.02469(17) 0.0298(8) Uani 1 1 d . . . H36A H -0.0053 0.1107 -0.0004 0.036 Uiso 1 1 calc R . . H36B H -0.1145 0.1441 -0.0161 0.036 Uiso 1 1 calc R . . C41 C -0.1663(2) 0.23018(19) 0.11421(16) 0.0258(7) Uani 1 1 d . . . H41 H -0.1828 0.1746 0.1150 0.031 Uiso 1 1 calc R . . C42 C -0.2281(2) 0.2645(2) 0.04363(18) 0.0334(8) Uani 1 1 d . . . H42A H -0.2180 0.3204 0.0425 0.040 Uiso 1 1 calc R . . H42B H -0.2067 0.2428 -0.0048 0.040 Uiso 1 1 calc R . . C43 C -0.3371(2) 0.2473(2) 0.0479(2) 0.0408(9) Uani 1 1 d . . . H43A H -0.3759 0.2695 0.0020 0.049 Uiso 1 1 calc R . . H43B H -0.3474 0.1914 0.0468 0.049 Uiso 1 1 calc R . . C44 C -0.3726(2) 0.2797(2) 0.1212(2) 0.0466(10) Uani 1 1 d . . . H44A H -0.4422 0.2655 0.1239 0.056 Uiso 1 1 calc R . . H44B H -0.3683 0.3361 0.1201 0.056 Uiso 1 1 calc R . . C45 C -0.3101(2) 0.2490(2) 0.19249(19) 0.0404(9) Uani 1 1 d . . . H45A H -0.3312 0.2732 0.2398 0.048 Uiso 1 1 calc R . . H45B H -0.3205 0.1933 0.1965 0.048 Uiso 1 1 calc R . . C46 C -0.2013(2) 0.26486(19) 0.18788(17) 0.0293(8) Uani 1 1 d . . . H46A H -0.1628 0.2430 0.2341 0.035 Uiso 1 1 calc R . . H46B H -0.1900 0.3206 0.1880 0.035 Uiso 1 1 calc R . . C51 C -0.1281(2) 0.07070(18) 0.24837(17) 0.0274(7) Uani 1 1 d . . . H51 H -0.1771 0.1128 0.2386 0.033 Uiso 1 1 calc R . . C52 C -0.1265(2) 0.03016(19) 0.17026(17) 0.0298(8) Uani 1 1 d . . . H52A H -0.0985 0.0648 0.1330 0.036 Uiso 1 1 calc R . . H52B H -0.0838 -0.0154 0.1770 0.036 Uiso 1 1 calc R . . C53 C -0.2295(2) 0.0058(2) 0.1374(2) 0.0385(9) Uani 1 1 d . . . H53A H -0.2701 0.0519 0.1253 0.046 Uiso 1 1 calc R . . H53B H -0.2252 -0.0225 0.0883 0.046 Uiso 1 1 calc R . . C54 C -0.2792(2) -0.0442(2) 0.1937(2) 0.0426(9) Uani 1 1 d . . . H54A H -0.2452 -0.0940 0.1990 0.051 Uiso 1 1 calc R . . H54B H -0.3481 -0.0536 0.1728 0.051 Uiso 1 1 calc R . . C55 C -0.2773(2) -0.0065(2) 0.2729(2) 0.0430(9) Uani 1 1 d . . . H55A H -0.3046 -0.0422 0.3097 0.052 Uiso 1 1 calc R . . H55B H -0.3193 0.0396 0.2688 0.052 Uiso 1 1 calc R . . C56 C -0.1734(2) 0.0159(2) 0.30444(19) 0.0373(9) Uani 1 1 d . . . H56A H -0.1322 -0.0304 0.3118 0.045 Uiso 1 1 calc R . . H56B H -0.1749 0.0409 0.3556 0.045 Uiso 1 1 calc R . . C61 C 0.0575(2) 0.04813(18) 0.34517(17) 0.0279(7) Uani 1 1 d . . . H61 H 0.0118 0.0333 0.3842 0.033 Uiso 1 1 calc R . . C62 C 0.1485(3) 0.0818(2) 0.3913(2) 0.0417(9) Uani 1 1 d . . . H62A H 0.1983 0.0943 0.3554 0.050 Uiso 1 1 calc R . . H62B H 0.1304 0.1296 0.4169 0.050 Uiso 1 1 calc R . . C63 C 0.1920(3) 0.0257(2) 0.4525(2) 0.0481(10) Uani 1 1 d . . . H63A H 0.2521 0.0480 0.4801 0.058 Uiso 1 1 calc R . . H63B H 0.1443 0.0171 0.4911 0.058 Uiso 1 1 calc R . . C64 C 0.2171(3) -0.0502(2) 0.4169(2) 0.0483(10) Uani 1 1 d . . . H64A H 0.2718 -0.0429 0.3843 0.058 Uiso 1 1 calc R . . H64B H 0.2391 -0.0866 0.4588 0.058 Uiso 1 1 calc R . . C65 C 0.1296(3) -0.0831(2) 0.3680(2) 0.0450(9) Uani 1 1 d . . . H65A H 0.0785 -0.0974 0.4021 0.054 Uiso 1 1 calc R . . H65B H 0.1498 -0.1299 0.3418 0.054 Uiso 1 1 calc R . . C66 C 0.0867(3) -0.02601(19) 0.30697(19) 0.0389(9) Uani 1 1 d . . . H66A H 0.1359 -0.0149 0.2702 0.047 Uiso 1 1 calc R . . H66B H 0.0283 -0.0486 0.2772 0.047 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 Ru 0.01931(12) 0.02830(15) 0.02241(13) -0.00323(12) 0.00144(9) -0.00027(12) P1 0.0215(4) 0.0304(5) 0.0201(4) -0.0028(4) 0.0024(3) -0.0021(4) P2 0.0243(4) 0.0275(5) 0.0211(4) -0.0025(4) 0.0003(3) -0.0005(4) Si 0.0232(4) 0.0290(5) 0.0235(5) -0.0038(4) -0.0011(4) -0.0008(4) N 0.0236(13) 0.0325(16) 0.0325(15) -0.0049(13) 0.0022(11) 0.0023(12) C1 0.0310(18) 0.041(2) 0.036(2) -0.0056(16) -0.0043(15) -0.0005(16) C2 0.0275(17) 0.036(2) 0.0242(17) 0.0059(15) 0.0045(14) 0.0074(15) C3 0.0286(18) 0.040(2) 0.039(2) 0.0140(17) 0.0088(16) 0.0109(16) C4 0.038(2) 0.051(3) 0.050(2) 0.023(2) 0.0177(18) 0.0184(19) C5 0.065(3) 0.054(3) 0.040(2) 0.017(2) 0.028(2) 0.034(2) C6 0.071(3) 0.035(2) 0.0257(19) 0.0080(16) 0.0099(18) 0.017(2) C7 0.043(2) 0.032(2) 0.0252(17) 0.0054(16) 0.0037(15) 0.0116(16) C8 0.0225(18) 0.052(3) 0.072(3) 0.008(2) 0.0032(18) -0.0018(17) C9 0.049(2) 0.034(2) 0.0312(19) -0.0059(16) -0.0034(16) -0.0018(17) C11 0.0243(16) 0.0300(19) 0.0209(16) -0.0035(14) 0.0061(13) -0.0025(14) C12 0.0212(15) 0.032(2) 0.0247(16) 0.0025(15) 0.0045(13) -0.0014(14) C13 0.0314(18) 0.037(2) 0.0283(18) -0.0007(16) 0.0045(14) -0.0019(16) C14 0.0375(19) 0.031(2) 0.0292(18) 0.0068(16) 0.0082(15) 0.0028(16) C15 0.050(2) 0.0240(19) 0.037(2) -0.0021(16) 0.0105(17) -0.0024(17) C16 0.0375(19) 0.028(2) 0.0310(18) -0.0008(15) 0.0048(15) -0.0024(16) C21 0.0229(16) 0.0299(19) 0.0220(16) 0.0000(14) -0.0063(13) 0.0019(14) C22 0.0258(16) 0.032(2) 0.0201(16) -0.0049(14) -0.0019(13) 0.0042(14) C23 0.0360(18) 0.037(2) 0.0289(18) -0.0032(17) 0.0055(15) -0.0046(16) C24 0.0369(19) 0.047(2) 0.0263(18) -0.0054(17) 0.0093(15) 0.0006(17) C25 0.0341(19) 0.038(2) 0.0259(18) -0.0086(15) 0.0002(15) 0.0085(16) C26 0.0323(17) 0.030(2) 0.0247(17) -0.0049(15) -0.0036(14) 0.0036(15) C31 0.0238(16) 0.036(2) 0.0198(16) -0.0014(14) 0.0030(13) -0.0040(14) C32 0.0264(17) 0.039(2) 0.0271(17) -0.0046(15) 0.0056(14) -0.0059(15) C33 0.0307(19) 0.053(2) 0.0313(19) 0.0006(17) 0.0100(15) -0.0101(17) C34 0.042(2) 0.051(2) 0.0284(18) -0.0034(18) 0.0144(15) -0.0031(18) C35 0.0365(19) 0.039(2) 0.0219(17) -0.0052(15) 0.0024(14) -0.0056(16) C36 0.0255(16) 0.040(2) 0.0241(17) -0.0046(15) 0.0033(13) -0.0043(15) C41 0.0216(16) 0.0321(19) 0.0240(16) -0.0022(15) 0.0030(13) -0.0016(14) C42 0.0260(17) 0.049(2) 0.0245(17) 0.0016(16) -0.0020(14) -0.0011(16) C43 0.0214(17) 0.060(3) 0.039(2) 0.0126(19) -0.0049(15) -0.0038(16) C44 0.0238(18) 0.061(3) 0.056(2) 0.011(2) 0.0054(17) 0.0078(18) C45 0.0283(18) 0.057(3) 0.037(2) -0.0020(18) 0.0088(16) 0.0092(17) C46 0.0254(17) 0.038(2) 0.0247(17) -0.0018(15) 0.0015(14) 0.0033(15) C51 0.0254(16) 0.0277(19) 0.0288(17) -0.0001(15) 0.0003(14) 0.0008(14) C52 0.0281(17) 0.033(2) 0.0270(17) -0.0014(15) -0.0011(14) 0.0002(15) C53 0.0336(19) 0.042(2) 0.038(2) -0.0078(17) -0.0089(16) -0.0053(17) C54 0.0302(19) 0.045(2) 0.052(2) -0.0067(19) 0.0003(17) -0.0094(17) C55 0.035(2) 0.042(2) 0.055(2) -0.0029(19) 0.0157(18) -0.0120(17) C56 0.036(2) 0.045(2) 0.0315(19) -0.0051(17) 0.0065(15) -0.0128(17) C61 0.0298(17) 0.0288(19) 0.0240(17) 0.0014(14) -0.0022(14) -0.0018(14) C62 0.044(2) 0.034(2) 0.044(2) 0.0003(17) -0.0147(17) -0.0011(17) C63 0.045(2) 0.044(2) 0.050(2) 0.0041(19) -0.0204(19) 0.0022(19) C64 0.039(2) 0.047(3) 0.058(3) 0.014(2) -0.0048(19) 0.0072(19) C65 0.049(2) 0.032(2) 0.052(2) -0.0016(18) -0.0040(19) 0.0083(18) C66 0.043(2) 0.038(2) 0.034(2) -0.0058(17) -0.0044(16) 0.0069(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru N 1.995(2) . ? Ru P2 2.2464(10) . ? Ru P1 2.2737(10) . ? Ru Si 2.2813(11) . ? P1 C12 1.845(3) . ? P1 C31 1.857(3) . ? P1 C41 1.869(3) . ? P2 C22 1.849(3) . ? P2 C51 1.864(3) . ? P2 C61 1.867(3) . ? Si C11 1.881(3) . ? Si C1 1.887(3) . ? Si C21 1.894(3) . ? N C2 1.390(4) . ? C2 C7 1.398(4) . ? C2 C3 1.413(4) . ? C3 C4 1.383(5) . ? C3 C8 1.505(5) . ? C4 C5 1.392(5) . ? C5 C6 1.377(5) . ? C6 C7 1.390(4) . ? C7 C9 1.483(4) . ? C11 C16 1.399(4) . ? C11 C12 1.401(4) . ? C12 C13 1.398(4) . ? C13 C14 1.380(4) . ? C14 C15 1.378(4) . ? C15 C16 1.380(4) . ? C21 C22 1.396(4) . ? C21 C26 1.399(4) . ? C22 C23 1.401(4) . ? C23 C24 1.383(4) . ? C24 C25 1.372(5) . ? C25 C26 1.379(4) . ? C31 C36 1.534(4) . ? C31 C32 1.538(4) . ? C32 C33 1.529(4) . ? C33 C34 1.518(5) . ? C34 C35 1.513(4) . ? C35 C36 1.518(4) . ? C41 C46 1.531(4) . ? C41 C42 1.538(4) . ? C42 C43 1.530(4) . ? C43 C44 1.513(5) . ? C44 C45 1.529(5) . ? C45 C46 1.525(4) . ? C51 C52 1.529(4) . ? C51 C56 1.538(4) . ? C52 C53 1.528(4) . ? C53 C54 1.520(5) . ? C54 C55 1.520(5) . ? C55 C56 1.524(4) . ? C61 C66 1.529(4) . ? C61 C62 1.530(4) . ? C62 C63 1.523(5) . ? C63 C64 1.519(5) . ? C64 C65 1.511(5) . ? C65 C66 1.529(5) . ? 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 N Ru P2 125.46(8) . . ? N Ru P1 133.62(8) . . ? P2 Ru P1 100.26(4) . . ? N Ru Si 93.21(8) . . ? P2 Ru Si 84.88(4) . . ? P1 Ru Si 82.58(4) . . ? C12 P1 C31 100.63(14) . . ? C12 P1 C41 101.87(14) . . ? C31 P1 C41 101.86(13) . . ? C12 P1 Ru 109.33(10) . . ? C31 P1 Ru 111.65(11) . . ? C41 P1 Ru 127.96(10) . . ? C22 P2 C51 104.51(14) . . ? C22 P2 C61 99.56(14) . . ? C51 P2 C61 103.45(14) . . ? C22 P2 Ru 112.64(11) . . ? C51 P2 Ru 121.60(10) . . ? C61 P2 Ru 112.45(11) . . ? C11 Si C1 105.78(15) . . ? C11 Si C21 108.83(13) . . ? C1 Si C21 105.82(14) . . ? C11 Si Ru 108.21(10) . . ? C1 Si Ru 118.60(11) . . ? C21 Si Ru 109.25(10) . . ? C2 N Ru 131.3(2) . . ? N C2 C7 118.8(3) . . ? N C2 C3 121.2(3) . . ? C7 C2 C3 120.0(3) . . ? C4 C3 C2 119.0(3) . . ? C4 C3 C8 121.0(3) . . ? C2 C3 C8 120.0(3) . . ? C3 C4 C5 121.0(4) . . ? C6 C5 C4 119.7(3) . . ? C5 C6 C7 121.0(4) . . ? C6 C7 C2 119.3(3) . . ? C6 C7 C9 122.5(3) . . ? C2 C7 C9 118.2(3) . . ? C16 C11 C12 117.8(3) . . ? C16 C11 Si 126.5(2) . . ? C12 C11 Si 115.6(2) . . ? C13 C12 C11 119.8(3) . . ? C13 C12 P1 124.8(2) . . ? C11 C12 P1 115.4(2) . . ? C14 C13 C12 120.8(3) . . ? C15 C14 C13 119.8(3) . . ? C14 C15 C16 119.8(3) . . ? C15 C16 C11 121.9(3) . . ? C22 C21 C26 118.6(3) . . ? C22 C21 Si 117.1(2) . . ? C26 C21 Si 124.2(2) . . ? C21 C22 C23 119.1(3) . . ? C21 C22 P2 115.4(2) . . ? C23 C22 P2 125.5(2) . . ? C24 C23 C22 120.7(3) . . ? C25 C24 C23 120.3(3) . . ? C24 C25 C26 119.4(3) . . ? C25 C26 C21 121.6(3) . . ? C36 C31 C32 111.4(2) . . ? C36 C31 P1 114.0(2) . . ? C32 C31 P1 112.6(2) . . ? C33 C32 C31 110.4(3) . . ? C34 C33 C32 110.6(3) . . ? C35 C34 C33 112.0(3) . . ? C34 C35 C36 111.5(3) . . ? C35 C36 C31 109.9(3) . . ? C46 C41 C42 108.2(2) . . ? C46 C41 P1 110.3(2) . . ? C42 C41 P1 118.1(2) . . ? C43 C42 C41 110.3(3) . . ? C44 C43 C42 111.2(3) . . ? C43 C44 C45 110.1(3) . . ? C46 C45 C44 111.4(3) . . ? C45 C46 C41 111.0(3) . . ? C52 C51 C56 108.0(3) . . ? C52 C51 P2 112.5(2) . . ? C56 C51 P2 119.7(2) . . ? C53 C52 C51 111.5(3) . . ? C54 C53 C52 112.1(3) . . ? C53 C54 C55 111.0(3) . . ? C54 C55 C56 111.5(3) . . ? C55 C56 C51 110.8(3) . . ? C66 C61 C62 108.7(3) . . ? C66 C61 P2 116.1(2) . . ? C62 C61 P2 112.7(2) . . ? C63 C62 C61 110.8(3) . . ? C64 C63 C62 111.8(3) . . ? C65 C64 C63 111.2(3) . . ? C64 C65 C66 111.5(3) . . ? C61 C66 C65 110.8(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N Ru P1 C12 -61.28(15) . . . . ? P2 Ru P1 C12 109.47(10) . . . . ? Si Ru P1 C12 26.08(10) . . . . ? N Ru P1 C31 49.17(15) . . . . ? P2 Ru P1 C31 -140.07(11) . . . . ? Si Ru P1 C31 136.53(11) . . . . ? N Ru P1 C41 175.34(16) . . . . ? P2 Ru P1 C41 -13.90(13) . . . . ? Si Ru P1 C41 -97.30(13) . . . . ? N Ru P2 C22 95.50(14) . . . . ? P1 Ru P2 C22 -76.29(11) . . . . ? Si Ru P2 C22 5.20(10) . . . . ? N Ru P2 C51 -139.37(15) . . . . ? P1 Ru P2 C51 48.83(13) . . . . ? Si Ru P2 C51 130.33(13) . . . . ? N Ru P2 C61 -16.04(15) . . . . ? P1 Ru P2 C61 172.17(11) . . . . ? Si Ru P2 C61 -106.34(11) . . . . ? N Ru Si C11 109.09(12) . . . . ? P2 Ru Si C11 -125.58(10) . . . . ? P1 Ru Si C11 -24.50(10) . . . . ? N Ru Si C1 -11.27(15) . . . . ? P2 Ru Si C1 114.06(13) . . . . ? P1 Ru Si C1 -144.86(13) . . . . ? N Ru Si C21 -132.56(12) . . . . ? P2 Ru Si C21 -7.23(10) . . . . ? P1 Ru Si C21 93.84(10) . . . . ? P2 Ru N C2 100.2(3) . . . . ? P1 Ru N C2 -90.9(3) . . . . ? Si Ru N C2 -173.8(3) . . . . ? Ru N C2 C7 -3.4(4) . . . . ? Ru N C2 C3 176.9(2) . . . . ? N C2 C3 C4 -177.4(3) . . . . ? C7 C2 C3 C4 2.9(5) . . . . ? N C2 C3 C8 2.6(5) . . . . ? C7 C2 C3 C8 -177.0(3) . . . . ? C2 C3 C4 C5 -1.6(5) . . . . ? C8 C3 C4 C5 178.3(3) . . . . ? C3 C4 C5 C6 -0.5(5) . . . . ? C4 C5 C6 C7 1.3(5) . . . . ? C5 C6 C7 C2 0.0(5) . . . . ? C5 C6 C7 C9 178.8(3) . . . . ? N C2 C7 C6 178.2(3) . . . . ? C3 C2 C7 C6 -2.2(5) . . . . ? N C2 C7 C9 -0.6(4) . . . . ? C3 C2 C7 C9 179.1(3) . . . . ? C1 Si C11 C16 -30.6(3) . . . . ? C21 Si C11 C16 82.7(3) . . . . ? Ru Si C11 C16 -158.7(2) . . . . ? C1 Si C11 C12 146.8(2) . . . . ? C21 Si C11 C12 -99.9(2) . . . . ? Ru Si C11 C12 18.8(2) . . . . ? C16 C11 C12 C13 0.5(4) . . . . ? Si C11 C12 C13 -177.2(2) . . . . ? C16 C11 C12 P1 -179.8(2) . . . . ? Si C11 C12 P1 2.5(3) . . . . ? C31 P1 C12 C13 39.1(3) . . . . ? C41 P1 C12 C13 -65.6(3) . . . . ? Ru P1 C12 C13 156.7(2) . . . . ? C31 P1 C12 C11 -140.5(2) . . . . ? C41 P1 C12 C11 114.8(2) . . . . ? Ru P1 C12 C11 -22.9(2) . . . . ? C11 C12 C13 C14 -0.8(4) . . . . ? P1 C12 C13 C14 179.5(2) . . . . ? C12 C13 C14 C15 0.6(5) . . . . ? C13 C14 C15 C16 0.0(5) . . . . ? C14 C15 C16 C11 -0.3(5) . . . . ? C12 C11 C16 C15 0.0(5) . . . . ? Si C11 C16 C15 177.5(2) . . . . ? C11 Si C21 C22 127.1(2) . . . . ? C1 Si C21 C22 -119.6(2) . . . . ? Ru Si C21 C22 9.2(2) . . . . ? C11 Si C21 C26 -55.9(3) . . . . ? C1 Si C21 C26 57.4(3) . . . . ? Ru Si C21 C26 -173.9(2) . . . . ? C26 C21 C22 C23 -3.7(4) . . . . ? Si C21 C22 C23 173.4(2) . . . . ? C26 C21 C22 P2 177.6(2) . . . . ? Si C21 C22 P2 -5.2(3) . . . . ? C51 P2 C22 C21 -135.1(2) . . . . ? C61 P2 C22 C21 118.2(2) . . . . ? Ru P2 C22 C21 -1.1(3) . . . . ? C51 P2 C22 C23 46.4(3) . . . . ? C61 P2 C22 C23 -60.3(3) . . . . ? Ru P2 C22 C23 -179.6(2) . . . . ? C21 C22 C23 C24 3.3(5) . . . . ? P2 C22 C23 C24 -178.3(2) . . . . ? C22 C23 C24 C25 0.1(5) . . . . ? C23 C24 C25 C26 -2.9(5) . . . . ? C24 C25 C26 C21 2.3(5) . . . . ? C22 C21 C26 C25 1.0(4) . . . . ? Si C21 C26 C25 -175.9(2) . . . . ? C12 P1 C31 C36 -167.0(2) . . . . ? C41 P1 C31 C36 -62.4(2) . . . . ? Ru P1 C31 C36 77.1(2) . . . . ? C12 P1 C31 C32 64.8(3) . . . . ? C41 P1 C31 C32 169.5(2) . . . . ? Ru P1 C31 C32 -51.1(3) . . . . ? C36 C31 C32 C33 56.4(4) . . . . ? P1 C31 C32 C33 -174.1(2) . . . . ? C31 C32 C33 C34 -55.4(4) . . . . ? C32 C33 C34 C35 55.9(4) . . . . ? C33 C34 C35 C36 -56.7(4) . . . . ? C34 C35 C36 C31 56.1(4) . . . . ? C32 C31 C36 C35 -56.4(3) . . . . ? P1 C31 C36 C35 174.9(2) . . . . ? C12 P1 C41 C46 -54.7(2) . . . . ? C31 P1 C41 C46 -158.4(2) . . . . ? Ru P1 C41 C46 71.6(3) . . . . ? C12 P1 C41 C42 70.3(3) . . . . ? C31 P1 C41 C42 -33.4(3) . . . . ? Ru P1 C41 C42 -163.3(2) . . . . ? C46 C41 C42 C43 -59.2(4) . . . . ? P1 C41 C42 C43 174.8(2) . . . . ? C41 C42 C43 C44 59.3(4) . . . . ? C42 C43 C44 C45 -56.3(4) . . . . ? C43 C44 C45 C46 55.3(4) . . . . ? C44 C45 C46 C41 -57.5(4) . . . . ? C42 C41 C46 C45 58.5(4) . . . . ? P1 C41 C46 C45 -171.0(2) . . . . ? C22 P2 C51 C52 160.6(2) . . . . ? C61 P2 C51 C52 -95.6(2) . . . . ? Ru P2 C51 C52 31.9(3) . . . . ? C22 P2 C51 C56 -71.0(3) . . . . ? C61 P2 C51 C56 32.8(3) . . . . ? Ru P2 C51 C56 160.3(2) . . . . ? C56 C51 C52 C53 58.1(3) . . . . ? P2 C51 C52 C53 -167.6(2) . . . . ? C51 C52 C53 C54 -55.9(4) . . . . ? C52 C53 C54 C55 52.5(4) . . . . ? C53 C54 C55 C56 -53.8(4) . . . . ? C54 C55 C56 C51 58.3(4) . . . . ? C52 C51 C56 C55 -59.4(3) . . . . ? P2 C51 C56 C55 170.2(2) . . . . ? C22 P2 C61 C66 173.1(2) . . . . ? C51 P2 C61 C66 65.6(3) . . . . ? Ru P2 C61 C66 -67.4(3) . . . . ? C22 P2 C61 C62 -60.6(3) . . . . ? C51 P2 C61 C62 -168.2(2) . . . . ? Ru P2 C61 C62 58.9(3) . . . . ? C66 C61 C62 C63 -58.5(4) . . . . ? P2 C61 C62 C63 171.3(2) . . . . ? C61 C62 C63 C64 56.7(4) . . . . ? C62 C63 C64 C65 -53.7(4) . . . . ? C63 C64 C65 C66 53.8(4) . . . . ? C62 C61 C66 C65 58.7(4) . . . . ? P2 C61 C66 C65 -173.0(2) . . . . ? C64 C65 C66 C61 -57.2(4) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.68 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.468 _refine_diff_density_min -0.468 _refine_diff_density_rms 0.073 #===END data_dal1029 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C37 H60 B N P2 Ru Si' _chemical_formula_sum 'C37 H60 B N P2 Ru Si' _chemical_formula_weight 720.77 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 '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 'I a' _symmetry_space_group_name_Hall 'I -2ya' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1/2, z+1/2' _cell_length_a 16.250(3) _cell_length_b 13.600(3) _cell_length_c 17.563(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.434(3) _cell_angle_gamma 90.00 _cell_volume 3839.7(14) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 8964 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 26.13 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.247 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1528 _exptl_absorpt_coefficient_mu 0.548 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.8770 _exptl_absorpt_correction_T_max 0.9503 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 14909 _diffrn_reflns_av_R_equivalents 0.0610 _diffrn_reflns_av_sigmaI/netI 0.0828 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 26.45 _reflns_number_total 7824 _reflns_number_gt 6477 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'DIRDIF-2008 (Beurskens et al., 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0584P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.03(4) _refine_ls_number_reflns 7824 _refine_ls_number_parameters 398 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0614 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.1152 _refine_ls_wR_factor_gt 0.1051 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.006 _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 Ru Ru 0.22594(3) 0.50432(3) 0.08926(3) 0.02350(9) Uani 1 1 d D . . H1 H 0.1318(10) 0.515(3) 0.062(3) 0.06(2) Uiso 1 1 d D . . P1 P 0.19480(7) 0.64707(8) 0.15013(6) 0.0234(2) Uani 1 1 d D . . P2 P 0.19577(8) 0.35910(9) 0.02407(7) 0.0269(3) Uani 1 1 d D . . Si Si 0.15333(8) 0.43136(10) 0.17918(7) 0.0272(3) Uani 1 1 d . . . N N 0.4238(4) 0.5152(5) 0.0508(4) 0.078(2) Uani 1 1 d . . . H1NA H 0.4617 0.4882 0.0854 0.093 Uiso 1 1 d R . . H1NB H 0.4389 0.5485 0.0122 0.093 Uiso 1 1 d R . . C1 C 0.2061(4) 0.3775(4) 0.2729(3) 0.0404(13) Uani 1 1 d . . . H1A H 0.2401 0.4281 0.3022 0.049 Uiso 1 1 calc R . . H1B H 0.2418 0.3226 0.2622 0.049 Uiso 1 1 calc R . . H1C H 0.1639 0.3537 0.3030 0.049 Uiso 1 1 calc R . . C11 C 0.0824(3) 0.5301(4) 0.2138(3) 0.0298(10) Uani 1 1 d . . . C12 C 0.1050(3) 0.6284(3) 0.2015(2) 0.0234(9) Uani 1 1 d . . . C13 C 0.0589(3) 0.7052(4) 0.2271(3) 0.0305(11) Uani 1 1 d . . . H13 H 0.0743 0.7714 0.2194 0.037 Uiso 1 1 calc R . . C14 C -0.0093(3) 0.6852(4) 0.2638(3) 0.0355(11) Uani 1 1 d . . . H14 H -0.0407 0.7378 0.2806 0.043 Uiso 1 1 calc R . . C15 C -0.0316(3) 0.5897(5) 0.2759(3) 0.0424(13) Uani 1 1 d . . . H15 H -0.0779 0.5762 0.3015 0.051 Uiso 1 1 calc R . . C16 C 0.0136(4) 0.5134(4) 0.2508(3) 0.0412(13) Uani 1 1 d . . . H16 H -0.0028 0.4477 0.2589 0.049 Uiso 1 1 calc R . . C21 C 0.0895(3) 0.3248(3) 0.1305(3) 0.0283(10) Uani 1 1 d . . . C22 C 0.1086(3) 0.2953(3) 0.0587(3) 0.0282(10) Uani 1 1 d . . . C23 C 0.0642(3) 0.2177(4) 0.0187(3) 0.0348(11) Uani 1 1 d . . . H23 H 0.0770 0.1989 -0.0303 0.042 Uiso 1 1 calc R . . C24 C 0.0027(3) 0.1685(4) 0.0494(3) 0.0380(12) Uani 1 1 d . . . H24 H -0.0276 0.1174 0.0211 0.046 Uiso 1 1 calc R . . C25 C -0.0148(3) 0.1941(4) 0.1224(3) 0.0361(12) Uani 1 1 d . . . H25 H -0.0558 0.1591 0.1448 0.043 Uiso 1 1 calc R . . C26 C 0.0283(3) 0.2712(4) 0.1617(3) 0.0344(11) Uani 1 1 d . . . H26 H 0.0162 0.2883 0.2113 0.041 Uiso 1 1 calc R . . C31 C 0.2771(3) 0.7019(3) 0.2229(3) 0.0256(10) Uani 1 1 d . . . H31 H 0.3264 0.7130 0.1959 0.031 Uiso 1 1 calc R . . C32 C 0.3053(3) 0.6282(4) 0.2876(3) 0.0322(11) Uani 1 1 d . . . H32A H 0.2583 0.6142 0.3160 0.039 Uiso 1 1 calc R . . H32B H 0.3216 0.5658 0.2650 0.039 Uiso 1 1 calc R . . C33 C 0.3790(3) 0.6678(4) 0.3438(3) 0.0372(12) Uani 1 1 d . . . H33A H 0.3927 0.6204 0.3866 0.045 Uiso 1 1 calc R . . H33B H 0.4281 0.6735 0.3168 0.045 Uiso 1 1 calc R . . C34 C 0.3608(3) 0.7679(4) 0.3768(3) 0.0384(12) Uani 1 1 d . . . H34A H 0.3163 0.7613 0.4095 0.046 Uiso 1 1 calc R . . H34B H 0.4113 0.7931 0.4094 0.046 Uiso 1 1 calc R . . C35 C 0.3335(3) 0.8399(4) 0.3117(3) 0.0390(12) Uani 1 1 d . . . H35A H 0.3801 0.8511 0.2822 0.047 Uiso 1 1 calc R . . H35B H 0.3192 0.9037 0.3335 0.047 Uiso 1 1 calc R . . C36 C 0.2580(3) 0.8009(4) 0.2573(3) 0.0336(11) Uani 1 1 d . . . H36A H 0.2103 0.7935 0.2860 0.040 Uiso 1 1 calc R . . H36B H 0.2422 0.8489 0.2153 0.040 Uiso 1 1 calc R . . C41 C 0.1623(3) 0.7542(4) 0.0875(3) 0.0263(10) Uani 1 1 d . . . H41 H 0.1444 0.8076 0.1207 0.032 Uiso 1 1 calc R . . C42 C 0.2351(3) 0.7936(4) 0.0497(3) 0.0344(11) Uani 1 1 d . . . H42A H 0.2807 0.8144 0.0902 0.041 Uiso 1 1 calc R . . H42B H 0.2566 0.7404 0.0195 0.041 Uiso 1 1 calc R . . C43 C 0.2085(4) 0.8806(4) -0.0031(3) 0.0422(13) Uani 1 1 d . . . H43A H 0.2557 0.9015 -0.0291 0.051 Uiso 1 1 calc R . . H43B H 0.1932 0.9366 0.0280 0.051 Uiso 1 1 calc R . . C44 C 0.1341(4) 0.8540(5) -0.0639(3) 0.0461(14) Uani 1 1 d . . . H44A H 0.1164 0.9126 -0.0955 0.055 Uiso 1 1 calc R . . H44B H 0.1508 0.8025 -0.0984 0.055 Uiso 1 1 calc R . . C45 C 0.0619(3) 0.8169(4) -0.0257(3) 0.0428(13) Uani 1 1 d . . . H45A H 0.0424 0.8703 0.0056 0.051 Uiso 1 1 calc R . . H45B H 0.0152 0.7981 -0.0658 0.051 Uiso 1 1 calc R . . C46 C 0.0876(3) 0.7292(4) 0.0252(3) 0.0340(11) Uani 1 1 d . . . H46A H 0.1029 0.6741 -0.0068 0.041 Uiso 1 1 calc R . . H46B H 0.0400 0.7077 0.0505 0.041 Uiso 1 1 calc R . . C51 C 0.1609(3) 0.3690(4) -0.0815(3) 0.0303(11) Uani 1 1 d . . . H51 H 0.1454 0.3016 -0.1014 0.036 Uiso 1 1 calc R . . C52 C 0.2305(3) 0.4069(4) -0.1236(3) 0.0383(13) Uani 1 1 d . . . H52A H 0.2783 0.3611 -0.1151 0.046 Uiso 1 1 calc R . . H52B H 0.2495 0.4719 -0.1027 0.046 Uiso 1 1 calc R . . C53 C 0.1995(4) 0.4161(4) -0.2112(3) 0.0439(14) Uani 1 1 d . . . H53A H 0.2442 0.4453 -0.2366 0.053 Uiso 1 1 calc R . . H53B H 0.1875 0.3497 -0.2330 0.053 Uiso 1 1 calc R . . C54 C 0.1224(4) 0.4788(4) -0.2279(3) 0.0480(15) Uani 1 1 d . . . H54A H 0.1028 0.4790 -0.2840 0.058 Uiso 1 1 calc R . . H54B H 0.1360 0.5473 -0.2117 0.058 Uiso 1 1 calc R . . C55 C 0.0537(4) 0.4409(4) -0.1861(3) 0.0431(13) Uani 1 1 d . . . H55A H 0.0360 0.3750 -0.2061 0.052 Uiso 1 1 calc R . . H55B H 0.0052 0.4855 -0.1959 0.052 Uiso 1 1 calc R . . C56 C 0.0837(3) 0.4344(4) -0.0987(3) 0.0349(11) Uani 1 1 d . . . H56A H 0.0970 0.5012 -0.0780 0.042 Uiso 1 1 calc R . . H56B H 0.0386 0.4072 -0.0727 0.042 Uiso 1 1 calc R . . C61 C 0.2784(3) 0.2634(4) 0.0319(3) 0.0325(11) Uani 1 1 d . . . H61 H 0.3282 0.2963 0.0158 0.039 Uiso 1 1 calc R . . C62 C 0.3046(4) 0.2328(4) 0.1159(3) 0.0398(13) Uani 1 1 d . . . H62A H 0.3195 0.2921 0.1476 0.048 Uiso 1 1 calc R . . H62B H 0.2571 0.2005 0.1352 0.048 Uiso 1 1 calc R . . C63 C 0.3787(4) 0.1624(5) 0.1249(4) 0.0511(16) Uani 1 1 d . . . H63A H 0.4285 0.1978 0.1130 0.061 Uiso 1 1 calc R . . H63B H 0.3902 0.1398 0.1790 0.061 Uiso 1 1 calc R . . C64 C 0.3629(4) 0.0735(4) 0.0721(4) 0.0510(16) Uani 1 1 d . . . H64A H 0.4140 0.0331 0.0762 0.061 Uiso 1 1 calc R . . H64B H 0.3183 0.0327 0.0887 0.061 Uiso 1 1 calc R . . C65 C 0.3375(4) 0.1050(4) -0.0108(4) 0.0460(14) Uani 1 1 d . . . H65A H 0.3242 0.0461 -0.0434 0.055 Uiso 1 1 calc R . . H65B H 0.3846 0.1394 -0.0292 0.055 Uiso 1 1 calc R . . C66 C 0.2624(3) 0.1728(4) -0.0191(3) 0.0366(12) Uani 1 1 d . . . H66A H 0.2140 0.1365 -0.0050 0.044 Uiso 1 1 calc R . . H66B H 0.2486 0.1937 -0.0735 0.044 Uiso 1 1 calc R . . B B 0.3446(4) 0.5177(5) 0.0671(4) 0.0351(13) Uani 1 1 d D . . H1BA H 0.339(3) 0.493(4) 0.1280(15) 0.042 Uiso 1 1 d D . . H1BB H 0.292(2) 0.558(4) 0.034(2) 0.042 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 Ru 0.02899(15) 0.02054(17) 0.02008(14) -0.00245(16) 0.00063(10) -0.00360(17) P1 0.0266(6) 0.0215(6) 0.0208(5) -0.0013(5) -0.0010(4) -0.0004(5) P2 0.0349(7) 0.0221(6) 0.0228(6) -0.0024(5) 0.0017(5) -0.0045(5) Si 0.0373(7) 0.0235(7) 0.0198(6) 0.0000(5) 0.0010(5) -0.0046(5) N 0.040(3) 0.132(6) 0.060(4) 0.014(4) 0.006(3) -0.013(3) C1 0.063(4) 0.034(3) 0.020(2) 0.003(2) -0.007(2) -0.007(3) C11 0.038(3) 0.029(3) 0.020(2) 0.001(2) -0.0013(19) -0.005(2) C12 0.028(2) 0.024(2) 0.017(2) 0.0014(18) -0.0035(16) 0.0000(18) C13 0.025(2) 0.032(3) 0.033(3) -0.005(2) -0.0023(19) 0.0020(19) C14 0.033(3) 0.040(3) 0.032(3) 0.000(2) 0.002(2) 0.006(2) C15 0.035(3) 0.058(4) 0.035(3) -0.002(3) 0.009(2) -0.005(3) C16 0.047(3) 0.041(3) 0.038(3) -0.010(2) 0.013(2) -0.015(2) C21 0.033(2) 0.023(2) 0.027(2) 0.003(2) -0.0009(18) -0.0015(19) C22 0.037(3) 0.020(2) 0.025(2) 0.003(2) -0.0032(19) -0.004(2) C23 0.043(3) 0.030(3) 0.029(3) -0.003(2) -0.002(2) -0.006(2) C24 0.040(3) 0.036(3) 0.033(3) 0.005(2) -0.008(2) -0.013(2) C25 0.033(3) 0.035(3) 0.040(3) 0.005(2) 0.004(2) -0.009(2) C26 0.047(3) 0.026(3) 0.030(3) 0.004(2) 0.008(2) -0.004(2) C31 0.031(2) 0.023(2) 0.023(2) -0.0018(19) 0.0027(17) -0.0032(19) C32 0.044(3) 0.024(3) 0.026(2) -0.002(2) -0.003(2) 0.000(2) C33 0.038(3) 0.040(3) 0.030(3) -0.006(2) -0.006(2) 0.004(2) C34 0.040(3) 0.043(3) 0.029(3) -0.013(2) -0.006(2) -0.002(2) C35 0.039(3) 0.028(3) 0.046(3) -0.015(2) -0.006(2) -0.005(2) C36 0.039(3) 0.023(3) 0.035(3) -0.010(2) -0.005(2) 0.001(2) C41 0.028(2) 0.029(3) 0.021(2) -0.001(2) -0.0025(18) -0.0001(19) C42 0.038(3) 0.032(3) 0.032(3) 0.002(2) -0.001(2) -0.007(2) C43 0.051(3) 0.033(3) 0.040(3) 0.011(3) -0.001(2) -0.008(2) C44 0.052(3) 0.052(4) 0.032(3) 0.023(3) -0.002(2) -0.001(3) C45 0.042(3) 0.049(3) 0.035(3) 0.015(3) -0.003(2) 0.005(3) C46 0.035(3) 0.038(3) 0.027(2) 0.006(2) -0.002(2) -0.002(2) C51 0.036(3) 0.029(3) 0.025(2) -0.005(2) 0.003(2) -0.007(2) C52 0.045(3) 0.045(3) 0.025(3) -0.003(2) 0.006(2) -0.007(3) C53 0.064(4) 0.043(3) 0.024(3) -0.002(2) 0.006(2) -0.018(3) C54 0.072(4) 0.043(3) 0.026(3) 0.006(3) -0.003(3) -0.014(3) C55 0.058(3) 0.038(3) 0.029(3) -0.001(2) -0.009(2) -0.009(3) C56 0.045(3) 0.031(3) 0.026(2) -0.004(2) -0.002(2) -0.007(2) C61 0.035(3) 0.028(3) 0.034(3) -0.006(2) 0.003(2) -0.004(2) C62 0.053(3) 0.030(3) 0.033(3) -0.007(2) -0.005(2) 0.002(2) C63 0.053(4) 0.035(3) 0.059(4) -0.006(3) -0.011(3) 0.004(3) C64 0.055(3) 0.028(3) 0.064(4) -0.009(3) -0.011(3) 0.008(3) C65 0.048(3) 0.034(3) 0.055(4) -0.011(3) 0.002(3) -0.002(2) C66 0.046(3) 0.026(3) 0.037(3) -0.006(2) 0.001(2) -0.003(2) B 0.030(3) 0.035(3) 0.041(3) -0.006(3) 0.006(2) -0.005(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru B 2.031(6) . ? Ru P2 2.2993(13) . ? Ru P1 2.3080(13) . ? Ru Si 2.3276(14) . ? Ru H1 1.541(10) . ? Ru H1BA 1.87(5) . ? Ru H1BB 1.72(5) . ? P1 C12 1.843(5) . ? P1 C41 1.855(5) . ? P1 C31 1.865(5) . ? P2 C22 1.839(5) . ? P2 C61 1.861(5) . ? P2 C51 1.863(5) . ? Si C1 1.889(5) . ? Si C21 1.911(5) . ? Si C11 1.926(5) . ? N B 1.359(8) . ? C11 C16 1.391(7) . ? C11 C12 1.411(7) . ? C12 C13 1.398(6) . ? C13 C14 1.388(7) . ? C14 C15 1.373(8) . ? C15 C16 1.380(8) . ? C21 C22 1.401(7) . ? C21 C26 1.407(7) . ? C22 C23 1.406(7) . ? C23 C24 1.376(7) . ? C24 C25 1.397(7) . ? C25 C26 1.387(7) . ? C31 C36 1.526(6) . ? C31 C32 1.534(7) . ? C32 C33 1.533(7) . ? C33 C34 1.525(7) . ? C34 C35 1.522(8) . ? C35 C36 1.535(6) . ? C41 C42 1.537(7) . ? C41 C46 1.548(6) . ? C42 C43 1.527(7) . ? C43 C44 1.534(7) . ? C44 C45 1.521(8) . ? C45 C46 1.513(7) . ? C51 C52 1.528(7) . ? C51 C56 1.531(7) . ? C52 C53 1.551(7) . ? C53 C54 1.509(9) . ? C54 C55 1.512(8) . ? C55 C56 1.544(7) . ? C61 C66 1.523(7) . ? C61 C62 1.533(7) . ? C62 C63 1.528(8) . ? C63 C64 1.522(8) . ? C64 C65 1.517(9) . ? C65 C66 1.520(8) . ? B H1BA 1.137(19) . ? B H1BB 1.107(18) . ? 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 B Ru P2 96.95(18) . . ? B Ru P1 106.98(17) . . ? P2 Ru P1 155.22(5) . . ? B Ru Si 139.3(2) . . ? P2 Ru Si 83.07(5) . . ? P1 Ru Si 82.93(5) . . ? B Ru H1 150(3) . . ? P2 Ru H1 78.3(3) . . ? P1 Ru H1 77.8(3) . . ? Si Ru H1 71(3) . . ? H1 Ru H1BA 176(2) . . ? H1 Ru H1BB 118(3) . . ? B Ru H1BA 33.6(7) . . ? P2 Ru H1BA 103.9(16) . . ? P1 Ru H1BA 99.7(15) . . ? Si Ru H1BA 106.7(7) . . ? B Ru H1BB 33.0(6) . . ? P2 Ru H1BB 101.0(18) . . ? P1 Ru H1BB 95.8(17) . . ? Si Ru H1BB 171.3(11) . . ? H1BA Ru H1BB 64.9(10) . . ? C12 P1 C41 102.8(2) . . ? C12 P1 C31 105.0(2) . . ? C41 P1 C31 101.9(2) . . ? C12 P1 Ru 110.73(15) . . ? C41 P1 Ru 116.67(16) . . ? C31 P1 Ru 118.02(15) . . ? C22 P2 C61 103.2(2) . . ? C22 P2 C51 103.1(2) . . ? C61 P2 C51 103.6(2) . . ? C22 P2 Ru 111.05(16) . . ? C61 P2 Ru 117.72(16) . . ? C51 P2 Ru 116.42(17) . . ? C1 Si C21 104.1(2) . . ? C1 Si C11 102.2(2) . . ? C21 Si C11 111.1(2) . . ? C1 Si Ru 123.1(2) . . ? C21 Si Ru 108.40(16) . . ? C11 Si Ru 107.68(16) . . ? C16 C11 C12 118.1(5) . . ? C16 C11 Si 126.4(4) . . ? C12 C11 Si 115.5(3) . . ? C13 C12 C11 119.7(4) . . ? C13 C12 P1 123.7(4) . . ? C11 C12 P1 116.6(3) . . ? C14 C13 C12 120.3(5) . . ? C15 C14 C13 120.2(5) . . ? C14 C15 C16 119.8(5) . . ? C15 C16 C11 121.9(5) . . ? C22 C21 C26 117.7(4) . . ? C22 C21 Si 116.3(3) . . ? C26 C21 Si 125.9(4) . . ? C21 C22 C23 119.9(4) . . ? C21 C22 P2 116.5(3) . . ? C23 C22 P2 123.6(4) . . ? C24 C23 C22 121.2(5) . . ? C23 C24 C25 119.7(5) . . ? C26 C25 C24 119.2(5) . . ? C25 C26 C21 122.1(5) . . ? C36 C31 C32 109.9(4) . . ? C36 C31 P1 117.1(3) . . ? C32 C31 P1 110.7(3) . . ? C33 C32 C31 111.6(4) . . ? C34 C33 C32 112.4(4) . . ? C35 C34 C33 109.8(4) . . ? C34 C35 C36 111.4(4) . . ? C31 C36 C35 111.1(4) . . ? C42 C41 C46 110.2(4) . . ? C42 C41 P1 111.1(3) . . ? C46 C41 P1 111.8(3) . . ? C43 C42 C41 111.4(4) . . ? C42 C43 C44 111.3(4) . . ? C45 C44 C43 110.6(4) . . ? C46 C45 C44 111.0(4) . . ? C45 C46 C41 111.4(4) . . ? C52 C51 C56 110.6(4) . . ? C52 C51 P2 111.6(3) . . ? C56 C51 P2 111.0(3) . . ? C51 C52 C53 110.6(4) . . ? C54 C53 C52 112.2(5) . . ? C53 C54 C55 111.3(5) . . ? C54 C55 C56 110.8(5) . . ? C51 C56 C55 111.0(4) . . ? C66 C61 C62 110.2(4) . . ? C66 C61 P2 117.6(3) . . ? C62 C61 P2 110.9(3) . . ? C63 C62 C61 111.9(5) . . ? C64 C63 C62 112.0(5) . . ? C65 C64 C63 111.0(5) . . ? C64 C65 C66 111.4(5) . . ? C65 C66 C61 111.6(4) . . ? N B Ru 173.3(5) . . ? N B H1BA 114(3) . . ? Ru B H1BA 65(3) . . ? N B H1BB 126(2) . . ? Ru B H1BB 58(2) . . ? H1BA B H1BB 119(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B Ru P1 C12 -160.9(2) . . . . ? P2 Ru P1 C12 34.7(2) . . . . ? Si Ru P1 C12 -21.36(15) . . . . ? B Ru P1 C41 82.0(3) . . . . ? P2 Ru P1 C41 -82.4(2) . . . . ? Si Ru P1 C41 -138.46(17) . . . . ? B Ru P1 C31 -39.9(3) . . . . ? P2 Ru P1 C31 155.71(18) . . . . ? Si Ru P1 C31 99.67(17) . . . . ? B Ru P2 C22 158.4(3) . . . . ? P1 Ru P2 C22 -36.6(2) . . . . ? Si Ru P2 C22 19.42(17) . . . . ? B Ru P2 C61 39.8(3) . . . . ? P1 Ru P2 C61 -155.2(2) . . . . ? Si Ru P2 C61 -99.18(19) . . . . ? B Ru P2 C51 -84.1(3) . . . . ? P1 Ru P2 C51 80.9(2) . . . . ? Si Ru P2 C51 136.93(18) . . . . ? B Ru Si C1 11.5(4) . . . . ? P2 Ru Si C1 104.1(2) . . . . ? P1 Ru Si C1 -96.4(2) . . . . ? B Ru Si C21 -110.0(3) . . . . ? P2 Ru Si C21 -17.40(16) . . . . ? P1 Ru Si C21 142.10(16) . . . . ? B Ru Si C11 129.7(3) . . . . ? P2 Ru Si C11 -137.65(16) . . . . ? P1 Ru Si C11 21.85(16) . . . . ? C1 Si C11 C16 -67.4(5) . . . . ? C21 Si C11 C16 43.1(5) . . . . ? Ru Si C11 C16 161.6(4) . . . . ? C1 Si C11 C12 110.9(4) . . . . ? C21 Si C11 C12 -138.6(3) . . . . ? Ru Si C11 C12 -20.1(4) . . . . ? C16 C11 C12 C13 0.7(7) . . . . ? Si C11 C12 C13 -177.8(3) . . . . ? C16 C11 C12 P1 -178.4(4) . . . . ? Si C11 C12 P1 3.1(5) . . . . ? C41 P1 C12 C13 -38.1(4) . . . . ? C31 P1 C12 C13 68.2(4) . . . . ? Ru P1 C12 C13 -163.4(3) . . . . ? C41 P1 C12 C11 141.0(3) . . . . ? C31 P1 C12 C11 -112.8(4) . . . . ? Ru P1 C12 C11 15.7(4) . . . . ? C11 C12 C13 C14 -0.7(7) . . . . ? P1 C12 C13 C14 178.4(4) . . . . ? C12 C13 C14 C15 0.7(7) . . . . ? C13 C14 C15 C16 -0.7(8) . . . . ? C14 C15 C16 C11 0.7(9) . . . . ? C12 C11 C16 C15 -0.7(8) . . . . ? Si C11 C16 C15 177.6(4) . . . . ? C1 Si C21 C22 -119.9(4) . . . . ? C11 Si C21 C22 130.8(4) . . . . ? Ru Si C21 C22 12.7(4) . . . . ? C1 Si C21 C26 57.1(5) . . . . ? C11 Si C21 C26 -52.2(5) . . . . ? Ru Si C21 C26 -170.3(4) . . . . ? C26 C21 C22 C23 3.1(7) . . . . ? Si C21 C22 C23 -179.7(4) . . . . ? C26 C21 C22 P2 -174.2(4) . . . . ? Si C21 C22 P2 3.1(5) . . . . ? C61 P2 C22 C21 109.1(4) . . . . ? C51 P2 C22 C21 -143.3(4) . . . . ? Ru P2 C22 C21 -18.0(4) . . . . ? C61 P2 C22 C23 -68.1(5) . . . . ? C51 P2 C22 C23 39.5(5) . . . . ? Ru P2 C22 C23 164.9(4) . . . . ? C21 C22 C23 C24 -1.0(8) . . . . ? P2 C22 C23 C24 176.0(4) . . . . ? C22 C23 C24 C25 -1.7(8) . . . . ? C23 C24 C25 C26 2.2(8) . . . . ? C24 C25 C26 C21 0.0(8) . . . . ? C22 C21 C26 C25 -2.6(7) . . . . ? Si C21 C26 C25 -179.5(4) . . . . ? C12 P1 C31 C36 -61.3(4) . . . . ? C41 P1 C31 C36 45.6(4) . . . . ? Ru P1 C31 C36 174.7(3) . . . . ? C12 P1 C31 C32 65.6(4) . . . . ? C41 P1 C31 C32 172.6(3) . . . . ? Ru P1 C31 C32 -58.3(4) . . . . ? C36 C31 C32 C33 -54.8(5) . . . . ? P1 C31 C32 C33 174.3(3) . . . . ? C31 C32 C33 C34 54.8(6) . . . . ? C32 C33 C34 C35 -54.8(6) . . . . ? C33 C34 C35 C36 56.3(6) . . . . ? C32 C31 C36 C35 56.7(6) . . . . ? P1 C31 C36 C35 -176.0(4) . . . . ? C34 C35 C36 C31 -58.4(6) . . . . ? C12 P1 C41 C42 170.0(3) . . . . ? C31 P1 C41 C42 61.4(4) . . . . ? Ru P1 C41 C42 -68.6(3) . . . . ? C12 P1 C41 C46 -66.4(4) . . . . ? C31 P1 C41 C46 -175.1(3) . . . . ? Ru P1 C41 C46 54.9(4) . . . . ? C46 C41 C42 C43 54.4(6) . . . . ? P1 C41 C42 C43 178.9(4) . . . . ? C41 C42 C43 C44 -55.4(6) . . . . ? C42 C43 C44 C45 56.3(7) . . . . ? C43 C44 C45 C46 -57.3(7) . . . . ? C44 C45 C46 C41 57.5(6) . . . . ? C42 C41 C46 C45 -55.6(6) . . . . ? P1 C41 C46 C45 -179.7(4) . . . . ? C22 P2 C51 C52 -171.6(4) . . . . ? C61 P2 C51 C52 -64.3(4) . . . . ? Ru P2 C51 C52 66.6(4) . . . . ? C22 P2 C51 C56 64.6(4) . . . . ? C61 P2 C51 C56 171.9(3) . . . . ? Ru P2 C51 C56 -57.3(4) . . . . ? C56 C51 C52 C53 -55.0(6) . . . . ? P2 C51 C52 C53 -179.1(4) . . . . ? C51 C52 C53 C54 54.7(6) . . . . ? C52 C53 C54 C55 -55.3(6) . . . . ? C53 C54 C55 C56 56.0(6) . . . . ? C52 C51 C56 C55 56.7(6) . . . . ? P2 C51 C56 C55 -178.8(3) . . . . ? C54 C55 C56 C51 -57.1(6) . . . . ? C22 P2 C61 C66 64.8(4) . . . . ? C51 P2 C61 C66 -42.4(4) . . . . ? Ru P2 C61 C66 -172.5(3) . . . . ? C22 P2 C61 C62 -63.2(4) . . . . ? C51 P2 C61 C62 -170.5(4) . . . . ? Ru P2 C61 C62 59.4(4) . . . . ? C66 C61 C62 C63 54.1(6) . . . . ? P2 C61 C62 C63 -173.9(4) . . . . ? C61 C62 C63 C64 -53.8(7) . . . . ? C62 C63 C64 C65 54.0(7) . . . . ? C63 C64 C65 C66 -55.5(7) . . . . ? C64 C65 C66 C61 57.2(6) . . . . ? C62 C61 C66 C65 -55.8(6) . . . . ? P2 C61 C66 C65 175.8(4) . . . . ? P2 Ru B N -21(5) . . . . ? P1 Ru B N 165(5) . . . . ? Si Ru B N 66(5) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.45 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.077 _refine_diff_density_min -1.313 _refine_diff_density_rms 0.093 #===END data_dal1017 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C74 H112 O2 P4 Ru2 Si2, C7 H8' _chemical_formula_sum 'C81 H120 O2 P4 Ru2 Si2' _chemical_formula_weight 1507.97 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' 'Si' 'Si' 0.0817 0.0704 '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 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 16.9400(8) _cell_length_b 17.7122(8) _cell_length_c 26.4360(13) _cell_angle_alpha 90.00 _cell_angle_beta 102.8828(7) _cell_angle_gamma 90.00 _cell_volume 7732.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 6956 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 22.32 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.295 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3192 _exptl_absorpt_coefficient_mu 0.549 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.8668 _exptl_absorpt_correction_T_max 0.9361 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 58033 _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_av_sigmaI/netI 0.0249 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.23 _diffrn_reflns_theta_max 25.90 _reflns_number_total 15024 _reflns_number_gt 12959 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0176P)^2^+33.5572P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15024 _refine_ls_number_parameters 779 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0574 _refine_ls_R_factor_gt 0.0490 _refine_ls_wR_factor_ref 0.1231 _refine_ls_wR_factor_gt 0.1181 _refine_ls_goodness_of_fit_ref 1.244 _refine_ls_restrained_S_all 1.244 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.392126(19) 0.240644(18) 0.128403(12) 0.01744(8) Uani 1 1 d . . . Ru2 Ru 0.194119(19) 0.254310(18) 0.133528(12) 0.01749(8) Uani 1 1 d . . . P1 P 0.42952(7) 0.24620(6) 0.05165(4) 0.0223(2) Uani 1 1 d . . . P2 P 0.51386(6) 0.25761(6) 0.18339(4) 0.0203(2) Uani 1 1 d . . . P3 P 0.07554(7) 0.21066(6) 0.08503(4) 0.0197(2) Uani 1 1 d . . . P4 P 0.15182(6) 0.35600(6) 0.17083(4) 0.0184(2) Uani 1 1 d . . . Si1 Si 0.43101(7) 0.11873(7) 0.12518(5) 0.0226(3) Uani 1 1 d . . . Si2 Si 0.15609(7) 0.19550(7) 0.20056(4) 0.0203(2) Uani 1 1 d . . . O1 O 0.31495(17) 0.26380(17) 0.17752(11) 0.0238(6) Uani 1 1 d . . . H1O H 0.3245 0.2544 0.2095 0.036 Uiso 1 1 d R . . O2 O 0.27248(17) 0.21040(18) 0.09114(11) 0.0252(7) Uani 1 1 d . . . H2O H 0.2660 0.1691 0.0751 0.038 Uiso 1 1 d R . . C1 C 0.3766(3) 0.0435(3) 0.1552(2) 0.0351(11) Uani 1 1 d . . . H1A H 0.4000 -0.0061 0.1508 0.042 Uiso 1 1 calc R . . H1B H 0.3190 0.0435 0.1380 0.042 Uiso 1 1 calc R . . H1C H 0.3826 0.0539 0.1922 0.042 Uiso 1 1 calc R . . C2 C 0.2185(3) 0.1123(3) 0.23046(19) 0.0327(11) Uani 1 1 d . . . H2A H 0.1963 0.0920 0.2588 0.039 Uiso 1 1 calc R . . H2B H 0.2746 0.1285 0.2440 0.039 Uiso 1 1 calc R . . H2C H 0.2172 0.0732 0.2041 0.039 Uiso 1 1 calc R . . C11 C 0.4151(3) 0.0927(3) 0.05339(18) 0.0266(10) Uani 1 1 d . . . C12 C 0.4079(3) 0.1543(3) 0.01902(17) 0.0259(10) Uani 1 1 d . . . C13 C 0.3869(3) 0.1436(3) -0.03435(19) 0.0350(11) Uani 1 1 d . . . H13 H 0.3816 0.1858 -0.0570 0.042 Uiso 1 1 calc R . . C14 C 0.3737(3) 0.0714(3) -0.0544(2) 0.0408(13) Uani 1 1 d . . . H14 H 0.3586 0.0642 -0.0909 0.049 Uiso 1 1 calc R . . C15 C 0.3825(3) 0.0101(3) -0.0218(2) 0.0413(13) Uani 1 1 d . . . H15 H 0.3746 -0.0394 -0.0359 0.050 Uiso 1 1 calc R . . C16 C 0.4031(3) 0.0201(3) 0.0317(2) 0.0344(11) Uani 1 1 d . . . H16 H 0.4091 -0.0228 0.0538 0.041 Uiso 1 1 calc R . . C21 C 0.5419(3) 0.1103(2) 0.15815(17) 0.0239(9) Uani 1 1 d . . . C22 C 0.5799(3) 0.1750(3) 0.18204(17) 0.0247(9) Uani 1 1 d . . . C23 C 0.6635(3) 0.1742(3) 0.20271(19) 0.0325(11) Uani 1 1 d . . . H23 H 0.6896 0.2177 0.2198 0.039 Uiso 1 1 calc R . . C24 C 0.7085(3) 0.1096(3) 0.1982(2) 0.0438(14) Uani 1 1 d . . . H24 H 0.7655 0.1099 0.2113 0.053 Uiso 1 1 calc R . . C25 C 0.6714(3) 0.0456(3) 0.1752(2) 0.0398(13) Uani 1 1 d . . . H25 H 0.7024 0.0018 0.1723 0.048 Uiso 1 1 calc R . . C26 C 0.5882(3) 0.0454(3) 0.15612(17) 0.0312(11) Uani 1 1 d . . . H26 H 0.5623 0.0004 0.1414 0.037 Uiso 1 1 calc R . . C31 C 0.3676(3) 0.3136(3) 0.00420(17) 0.0273(10) Uani 1 1 d . . . H31 H 0.3887 0.3106 -0.0282 0.033 Uiso 1 1 calc R . . C32 C 0.2765(3) 0.2983(3) -0.01180(18) 0.0326(11) Uani 1 1 d . . . H32A H 0.2521 0.3036 0.0188 0.039 Uiso 1 1 calc R . . H32B H 0.2672 0.2459 -0.0248 0.039 Uiso 1 1 calc R . . C33 C 0.2356(3) 0.3537(3) -0.0543(2) 0.0419(13) Uani 1 1 d . . . H33A H 0.2581 0.3465 -0.0855 0.050 Uiso 1 1 calc R . . H33B H 0.1768 0.3431 -0.0641 0.050 Uiso 1 1 calc R . . C34 C 0.2492(4) 0.4344(3) -0.0356(2) 0.0482(15) Uani 1 1 d . . . H34A H 0.2219 0.4429 -0.0066 0.058 Uiso 1 1 calc R . . H34B H 0.2251 0.4693 -0.0641 0.058 Uiso 1 1 calc R . . C35 C 0.3394(4) 0.4514(3) -0.0173(2) 0.0470(14) Uani 1 1 d . . . H35A H 0.3464 0.5031 -0.0028 0.056 Uiso 1 1 calc R . . H35B H 0.3653 0.4493 -0.0473 0.056 Uiso 1 1 calc R . . C36 C 0.3814(3) 0.3953(3) 0.02402(19) 0.0330(11) Uani 1 1 d . . . H36A H 0.3599 0.4013 0.0557 0.040 Uiso 1 1 calc R . . H36B H 0.4402 0.4060 0.0333 0.040 Uiso 1 1 calc R . . C41 C 0.5336(3) 0.2683(3) 0.04107(18) 0.0295(10) Uani 1 1 d . . . H41 H 0.5562 0.3087 0.0666 0.035 Uiso 1 1 calc R . . C42 C 0.5896(3) 0.2006(3) 0.0546(2) 0.0412(13) Uani 1 1 d . . . H42A H 0.5700 0.1594 0.0297 0.049 Uiso 1 1 calc R . . H42B H 0.5873 0.1824 0.0897 0.049 Uiso 1 1 calc R . . C43 C 0.6776(3) 0.2184(4) 0.0536(3) 0.0532(16) Uani 1 1 d . . . H43A H 0.6993 0.2562 0.0808 0.064 Uiso 1 1 calc R . . H43B H 0.7106 0.1720 0.0615 0.064 Uiso 1 1 calc R . . C44 C 0.6845(4) 0.2486(4) 0.0015(3) 0.0586(17) Uani 1 1 d . . . H44A H 0.6700 0.2084 -0.0250 0.070 Uiso 1 1 calc R . . H44B H 0.7411 0.2640 0.0030 0.070 Uiso 1 1 calc R . . C45 C 0.6288(4) 0.3156(4) -0.0136(3) 0.0628(19) Uani 1 1 d . . . H45A H 0.6311 0.3321 -0.0490 0.075 Uiso 1 1 calc R . . H45B H 0.6481 0.3580 0.0105 0.075 Uiso 1 1 calc R . . C46 C 0.5411(3) 0.2976(4) -0.0122(2) 0.0464(14) Uani 1 1 d . . . H46A H 0.5198 0.2591 -0.0389 0.056 Uiso 1 1 calc R . . H46B H 0.5078 0.3437 -0.0208 0.056 Uiso 1 1 calc R . . C51 C 0.5794(3) 0.3402(2) 0.17591(18) 0.0250(9) Uani 1 1 d . . . H51 H 0.6088 0.3247 0.1488 0.030 Uiso 1 1 calc R . . C52 C 0.5264(3) 0.4073(3) 0.15236(19) 0.0286(10) Uani 1 1 d . . . H52A H 0.4835 0.3895 0.1229 0.034 Uiso 1 1 calc R . . H52B H 0.4998 0.4292 0.1788 0.034 Uiso 1 1 calc R . . C53 C 0.5769(3) 0.4678(3) 0.1334(2) 0.0370(12) Uani 1 1 d . . . H53A H 0.5419 0.5114 0.1199 0.044 Uiso 1 1 calc R . . H53B H 0.5991 0.4473 0.1047 0.044 Uiso 1 1 calc R . . C54 C 0.6463(3) 0.4943(3) 0.1770(2) 0.0428(13) Uani 1 1 d . . . H54A H 0.6810 0.5299 0.1629 0.051 Uiso 1 1 calc R . . H54B H 0.6240 0.5215 0.2035 0.051 Uiso 1 1 calc R . . C55 C 0.6972(3) 0.4279(3) 0.2023(2) 0.0430(13) Uani 1 1 d . . . H55A H 0.7392 0.4463 0.2320 0.052 Uiso 1 1 calc R . . H55B H 0.7249 0.4046 0.1770 0.052 Uiso 1 1 calc R . . C56 C 0.6450(3) 0.3683(3) 0.2214(2) 0.0344(11) Uani 1 1 d . . . H56A H 0.6794 0.3254 0.2371 0.041 Uiso 1 1 calc R . . H56B H 0.6197 0.3905 0.2483 0.041 Uiso 1 1 calc R . . C61 C 0.5141(3) 0.2580(2) 0.25422(16) 0.0236(9) Uani 1 1 d . . . H61 H 0.5719 0.2591 0.2737 0.028 Uiso 1 1 calc R . . C62 C 0.4764(3) 0.1850(3) 0.26950(18) 0.0298(10) Uani 1 1 d . . . H62A H 0.4215 0.1788 0.2472 0.036 Uiso 1 1 calc R . . H62B H 0.5096 0.1415 0.2633 0.036 Uiso 1 1 calc R . . C63 C 0.4705(4) 0.1849(3) 0.32606(19) 0.0402(13) Uani 1 1 d . . . H63A H 0.4431 0.1382 0.3334 0.048 Uiso 1 1 calc R . . H63B H 0.5257 0.1853 0.3486 0.048 Uiso 1 1 calc R . . C64 C 0.4239(4) 0.2530(3) 0.3385(2) 0.0459(14) Uani 1 1 d . . . H64A H 0.3678 0.2515 0.3173 0.055 Uiso 1 1 calc R . . H64B H 0.4214 0.2519 0.3756 0.055 Uiso 1 1 calc R . . C65 C 0.4651(4) 0.3249(3) 0.3271(2) 0.0419(13) Uani 1 1 d . . . H65A H 0.5197 0.3278 0.3502 0.050 Uiso 1 1 calc R . . H65B H 0.4336 0.3690 0.3346 0.050 Uiso 1 1 calc R . . C66 C 0.4726(3) 0.3285(3) 0.27056(18) 0.0283(10) Uani 1 1 d . . . H66A H 0.5041 0.3739 0.2656 0.034 Uiso 1 1 calc R . . H66B H 0.4178 0.3335 0.2478 0.034 Uiso 1 1 calc R . . C71 C 0.0490(3) 0.1577(2) 0.17848(16) 0.0225(9) Uani 1 1 d . . . C72 C 0.0122(3) 0.1661(2) 0.12570(17) 0.0226(9) Uani 1 1 d . . . C73 C -0.0649(3) 0.1363(3) 0.10672(19) 0.0332(11) Uani 1 1 d . . . H73 H -0.0897 0.1414 0.0709 0.040 Uiso 1 1 calc R . . C74 C -0.1057(3) 0.0995(3) 0.1394(2) 0.0411(13) Uani 1 1 d . . . H74 H -0.1585 0.0800 0.1260 0.049 Uiso 1 1 calc R . . C75 C -0.0697(3) 0.0911(3) 0.1913(2) 0.0402(13) Uani 1 1 d . . . H75 H -0.0977 0.0658 0.2138 0.048 Uiso 1 1 calc R . . C76 C 0.0069(3) 0.1194(3) 0.21035(19) 0.0320(11) Uani 1 1 d . . . H76 H 0.0316 0.1127 0.2460 0.038 Uiso 1 1 calc R . . C81 C 0.1608(3) 0.2660(2) 0.25575(16) 0.0238(9) Uani 1 1 d . . . C82 C 0.1631(2) 0.3421(2) 0.24128(16) 0.0215(9) Uani 1 1 d . . . C83 C 0.1711(3) 0.3995(3) 0.27807(17) 0.0269(10) Uani 1 1 d . . . H83 H 0.1720 0.4507 0.2677 0.032 Uiso 1 1 calc R . . C84 C 0.1775(3) 0.3817(3) 0.32988(18) 0.0352(11) Uani 1 1 d . . . H84 H 0.1833 0.4208 0.3551 0.042 Uiso 1 1 calc R . . C85 C 0.1755(3) 0.3070(3) 0.34488(19) 0.0399(13) Uani 1 1 d . . . H85 H 0.1796 0.2949 0.3804 0.048 Uiso 1 1 calc R . . C86 C 0.1674(3) 0.2499(3) 0.30838(18) 0.0345(11) Uani 1 1 d . . . H86 H 0.1662 0.1988 0.3192 0.041 Uiso 1 1 calc R . . C91 C 0.0825(3) 0.1263(3) 0.04330(17) 0.0269(10) Uani 1 1 d . . . H91 H 0.0260 0.1073 0.0306 0.032 Uiso 1 1 calc R . . C92 C 0.1297(3) 0.0632(3) 0.07626(19) 0.0313(10) Uani 1 1 d . . . H92A H 0.1027 0.0504 0.1047 0.038 Uiso 1 1 calc R . . H92B H 0.1850 0.0813 0.0921 0.038 Uiso 1 1 calc R . . C93 C 0.1356(4) -0.0079(3) 0.0443(2) 0.0441(13) Uani 1 1 d . . . H93A H 0.1699 -0.0458 0.0665 0.053 Uiso 1 1 calc R . . H93B H 0.0809 -0.0299 0.0321 0.053 Uiso 1 1 calc R . . C94 C 0.1714(4) 0.0099(4) -0.0019(2) 0.0495(15) Uani 1 1 d . . . H94A H 0.2277 0.0282 0.0104 0.059 Uiso 1 1 calc R . . H94B H 0.1728 -0.0365 -0.0225 0.059 Uiso 1 1 calc R . . C95 C 0.1218(4) 0.0694(3) -0.0354(2) 0.0454(14) Uani 1 1 d . . . H95A H 0.0666 0.0495 -0.0496 0.055 Uiso 1 1 calc R . . H95B H 0.1467 0.0809 -0.0650 0.055 Uiso 1 1 calc R . . C96 C 0.1159(3) 0.1421(3) -0.00505(19) 0.0357(12) Uani 1 1 d . . . H96A H 0.0800 0.1784 -0.0277 0.043 Uiso 1 1 calc R . . H96B H 0.1702 0.1653 0.0056 0.043 Uiso 1 1 calc R . . C101 C 0.0080(3) 0.2772(3) 0.04005(16) 0.0245(9) Uani 1 1 d . . . H101 H -0.0186 0.3091 0.0627 0.029 Uiso 1 1 calc R . . C102 C 0.0620(3) 0.3310(3) 0.01736(17) 0.0267(10) Uani 1 1 d . . . H10A H 0.1044 0.3518 0.0459 0.032 Uiso 1 1 calc R . . H10B H 0.0892 0.3024 -0.0061 0.032 Uiso 1 1 calc R . . C103 C 0.0144(3) 0.3958(3) -0.0126(2) 0.0406(13) Uani 1 1 d . . . H10C H 0.0512 0.4276 -0.0278 0.049 Uiso 1 1 calc R . . H10D H -0.0086 0.4275 0.0114 0.049 Uiso 1 1 calc R . . C104 C -0.0538(3) 0.3658(4) -0.0557(2) 0.0506(16) Uani 1 1 d . . . H10E H -0.0861 0.4086 -0.0735 0.061 Uiso 1 1 calc R . . H10F H -0.0305 0.3384 -0.0815 0.061 Uiso 1 1 calc R . . C105 C -0.1082(3) 0.3131(3) -0.0333(2) 0.0465(14) Uani 1 1 d . . . H10G H -0.1510 0.2929 -0.0620 0.056 Uiso 1 1 calc R . . H10H H -0.1350 0.3420 -0.0098 0.056 Uiso 1 1 calc R . . C106 C -0.0616(3) 0.2475(3) -0.00352(19) 0.0375(12) Uani 1 1 d . . . H10I H -0.0390 0.2154 -0.0276 0.045 Uiso 1 1 calc R . . H10J H -0.0987 0.2161 0.0118 0.045 Uiso 1 1 calc R . . C111 C 0.0474(3) 0.3988(2) 0.15168(17) 0.0226(9) Uani 1 1 d . . . H111 H 0.0316 0.3966 0.1129 0.027 Uiso 1 1 calc R . . C112 C -0.0148(3) 0.3504(3) 0.1715(2) 0.0312(11) Uani 1 1 d . . . H11A H -0.0105 0.2975 0.1605 0.037 Uiso 1 1 calc R . . H11B H -0.0018 0.3516 0.2099 0.037 Uiso 1 1 calc R . . C113 C -0.1017(3) 0.3779(3) 0.1514(2) 0.0419(13) Uani 1 1 d . . . H11C H -0.1170 0.3722 0.1132 0.050 Uiso 1 1 calc R . . H11D H -0.1391 0.3467 0.1666 0.050 Uiso 1 1 calc R . . C114 C -0.1095(3) 0.4606(3) 0.1658(2) 0.0391(12) Uani 1 1 d . . . H11E H -0.1651 0.4784 0.1506 0.047 Uiso 1 1 calc R . . H11F H -0.1002 0.4653 0.2040 0.047 Uiso 1 1 calc R . . C115 C -0.0495(3) 0.5093(3) 0.1465(2) 0.0344(11) Uani 1 1 d . . . H11G H -0.0540 0.5620 0.1580 0.041 Uiso 1 1 calc R . . H11H H -0.0624 0.5087 0.1081 0.041 Uiso 1 1 calc R . . C116 C 0.0371(3) 0.4816(3) 0.16668(19) 0.0283(10) Uani 1 1 d . . . H11I H 0.0517 0.4865 0.2049 0.034 Uiso 1 1 calc R . . H11J H 0.0746 0.5137 0.1523 0.034 Uiso 1 1 calc R . . C121 C 0.2150(3) 0.4418(2) 0.16629(16) 0.0213(9) Uani 1 1 d . . . H121 H 0.1904 0.4845 0.1822 0.026 Uiso 1 1 calc R . . C122 C 0.3042(3) 0.4376(3) 0.19491(18) 0.0263(10) Uani 1 1 d . . . H12A H 0.3078 0.4247 0.2318 0.032 Uiso 1 1 calc R . . H12B H 0.3318 0.3974 0.1794 0.032 Uiso 1 1 calc R . . C123 C 0.3460(3) 0.5135(3) 0.19126(19) 0.0305(10) Uani 1 1 d . . . H12C H 0.3201 0.5530 0.2085 0.037 Uiso 1 1 calc R . . H12D H 0.4036 0.5099 0.2096 0.037 Uiso 1 1 calc R . . C124 C 0.3406(3) 0.5357(3) 0.1350(2) 0.0345(11) Uani 1 1 d . . . H12E H 0.3651 0.5862 0.1338 0.041 Uiso 1 1 calc R . . H12F H 0.3716 0.4992 0.1188 0.041 Uiso 1 1 calc R . . C125 C 0.2532(3) 0.5373(3) 0.1048(2) 0.0331(11) Uani 1 1 d . . . H12G H 0.2518 0.5474 0.0678 0.040 Uiso 1 1 calc R . . H12H H 0.2243 0.5789 0.1179 0.040 Uiso 1 1 calc R . . C126 C 0.2095(3) 0.4630(3) 0.10939(17) 0.0255(9) Uani 1 1 d . . . H12I H 0.2340 0.4223 0.0923 0.031 Uiso 1 1 calc R . . H12J H 0.1519 0.4677 0.0913 0.031 Uiso 1 1 calc R . . C10S C 0.7367(8) 0.3258(9) 0.3605(7) 0.0972(16) Uiso 0.50 1 d PD A 1 H10K H 0.6985 0.2835 0.3546 0.117 Uiso 0.50 1 calc PR A 1 H10L H 0.7101 0.3712 0.3436 0.117 Uiso 0.50 1 calc PR A 1 H10M H 0.7549 0.3349 0.3978 0.117 Uiso 0.50 1 calc PR A 1 C11S C 0.8088(7) 0.3069(6) 0.3380(6) 0.0972(16) Uiso 0.50 1 d PGD A 1 C12S C 0.8196(8) 0.2335(6) 0.3222(8) 0.0972(16) Uiso 0.50 1 d PGD A 1 H12S H 0.7802 0.1960 0.3239 0.117 Uiso 0.50 1 calc PR A 1 C13S C 0.8880(9) 0.2150(6) 0.3040(8) 0.0972(16) Uiso 0.50 1 d PG A 1 H13S H 0.8954 0.1649 0.2932 0.117 Uiso 0.50 1 calc PR A 1 C14S C 0.9457(7) 0.2699(8) 0.3016(7) 0.0972(16) Uiso 0.50 1 d PG A 1 H14S H 0.9924 0.2573 0.2891 0.117 Uiso 0.50 1 calc PR A 1 C15S C 0.9349(7) 0.3433(7) 0.3174(6) 0.0972(16) Uiso 0.50 1 d PG A 1 H15S H 0.9743 0.3809 0.3157 0.117 Uiso 0.50 1 calc PR A 1 C16S C 0.8665(7) 0.3618(6) 0.3356(6) 0.0972(16) Uiso 0.50 1 d PGD A 1 H16S H 0.8591 0.4120 0.3464 0.117 Uiso 0.50 1 calc PR A 1 C20S C 0.9527(9) 0.4183(7) 0.3202(7) 0.0972(16) Uiso 0.50 1 d PD B 2 H20A H 0.9210 0.4645 0.3109 0.117 Uiso 0.50 1 calc PR B 2 H20B H 0.9864 0.4094 0.2950 0.117 Uiso 0.50 1 calc PR B 2 H20C H 0.9876 0.4238 0.3550 0.117 Uiso 0.50 1 calc PR B 2 C21S C 0.8966(7) 0.3526(6) 0.3197(6) 0.0972(16) Uiso 0.50 1 d PGD B 2 C22S C 0.8256(7) 0.3625(6) 0.3370(6) 0.0972(16) Uiso 0.50 1 d PGD B 2 H22S H 0.8109 0.4113 0.3466 0.117 Uiso 0.50 1 calc PR B 2 C23S C 0.7759(7) 0.3010(8) 0.3401(6) 0.0972(16) Uiso 0.50 1 d PG B 2 H23S H 0.7274 0.3078 0.3519 0.117 Uiso 0.50 1 calc PR B 2 C24S C 0.7974(9) 0.2296(7) 0.3260(8) 0.0972(16) Uiso 0.50 1 d PG B 2 H24S H 0.7635 0.1875 0.3282 0.117 Uiso 0.50 1 calc PR B 2 C25S C 0.8684(9) 0.2196(6) 0.3088(8) 0.0972(16) Uiso 0.50 1 d PG B 2 H25S H 0.8831 0.1708 0.2992 0.117 Uiso 0.50 1 calc PR B 2 C26S C 0.9180(7) 0.2812(6) 0.3056(7) 0.0972(16) Uiso 0.50 1 d PGD B 2 H26S H 0.9666 0.2744 0.2939 0.117 Uiso 0.50 1 calc PR B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01812(16) 0.01636(16) 0.01879(16) -0.00079(13) 0.00617(12) 0.00012(13) Ru2 0.01739(16) 0.01846(17) 0.01694(16) -0.00016(13) 0.00456(12) -0.00112(13) P1 0.0249(6) 0.0216(5) 0.0222(5) -0.0015(4) 0.0094(4) -0.0016(5) P2 0.0196(5) 0.0184(5) 0.0233(5) -0.0007(4) 0.0056(4) 0.0012(4) P3 0.0199(5) 0.0216(5) 0.0173(5) 0.0007(4) 0.0035(4) -0.0034(4) P4 0.0178(5) 0.0204(5) 0.0174(5) 0.0007(4) 0.0049(4) -0.0008(4) Si1 0.0244(6) 0.0176(6) 0.0272(6) -0.0007(5) 0.0088(5) -0.0002(5) Si2 0.0213(6) 0.0208(6) 0.0186(6) 0.0025(4) 0.0037(4) -0.0008(5) O1 0.0183(14) 0.0322(17) 0.0211(15) -0.0041(13) 0.0050(12) 0.0013(13) O2 0.0174(15) 0.0349(17) 0.0233(16) -0.0110(13) 0.0046(12) -0.0018(13) C1 0.036(3) 0.024(2) 0.048(3) 0.003(2) 0.016(2) -0.005(2) C2 0.035(3) 0.032(3) 0.030(3) 0.010(2) 0.005(2) 0.003(2) C11 0.020(2) 0.026(2) 0.035(3) -0.0074(19) 0.0093(19) -0.0003(18) C12 0.024(2) 0.030(2) 0.027(2) -0.0075(19) 0.0115(19) 0.0001(18) C13 0.040(3) 0.039(3) 0.030(3) -0.007(2) 0.016(2) -0.002(2) C14 0.039(3) 0.049(3) 0.035(3) -0.018(2) 0.012(2) 0.001(2) C15 0.037(3) 0.035(3) 0.051(3) -0.024(3) 0.009(2) 0.002(2) C16 0.031(3) 0.025(2) 0.047(3) -0.008(2) 0.005(2) 0.002(2) C21 0.028(2) 0.023(2) 0.023(2) 0.0032(17) 0.0098(18) 0.0041(18) C22 0.026(2) 0.026(2) 0.023(2) 0.0006(18) 0.0081(18) 0.0048(18) C23 0.026(2) 0.038(3) 0.033(3) -0.005(2) 0.006(2) 0.004(2) C24 0.031(3) 0.062(4) 0.036(3) -0.005(3) 0.001(2) 0.018(3) C25 0.041(3) 0.043(3) 0.032(3) -0.005(2) 0.002(2) 0.024(2) C26 0.043(3) 0.028(2) 0.022(2) -0.0008(19) 0.005(2) 0.010(2) C31 0.031(2) 0.029(2) 0.023(2) 0.0026(18) 0.0086(19) -0.0006(19) C32 0.032(3) 0.036(3) 0.027(2) 0.006(2) 0.002(2) -0.001(2) C33 0.039(3) 0.055(3) 0.028(3) 0.009(2) -0.001(2) 0.001(3) C34 0.053(4) 0.048(3) 0.039(3) 0.015(3) 0.002(3) 0.015(3) C35 0.063(4) 0.031(3) 0.044(3) 0.010(2) 0.006(3) 0.000(3) C36 0.038(3) 0.029(3) 0.031(3) 0.002(2) 0.006(2) 0.001(2) C41 0.027(2) 0.034(3) 0.031(2) -0.003(2) 0.014(2) -0.008(2) C42 0.034(3) 0.048(3) 0.048(3) 0.013(3) 0.021(2) 0.001(2) C43 0.030(3) 0.064(4) 0.072(4) 0.015(3) 0.026(3) 0.004(3) C44 0.041(3) 0.073(4) 0.073(4) 0.012(4) 0.036(3) 0.001(3) C45 0.053(4) 0.071(5) 0.076(5) 0.028(4) 0.039(4) -0.001(3) C46 0.044(3) 0.054(4) 0.050(3) 0.018(3) 0.028(3) 0.002(3) C51 0.021(2) 0.023(2) 0.031(2) -0.0036(18) 0.0075(18) -0.0047(18) C52 0.029(2) 0.024(2) 0.031(2) 0.0028(19) 0.004(2) -0.0026(19) C53 0.042(3) 0.028(3) 0.040(3) 0.005(2) 0.006(2) -0.007(2) C54 0.040(3) 0.031(3) 0.057(4) 0.000(2) 0.010(3) -0.012(2) C55 0.030(3) 0.036(3) 0.061(4) -0.005(3) 0.005(3) -0.012(2) C56 0.025(2) 0.030(3) 0.044(3) 0.000(2) -0.003(2) -0.004(2) C61 0.025(2) 0.022(2) 0.022(2) -0.0019(17) 0.0023(17) 0.0032(18) C62 0.043(3) 0.022(2) 0.026(2) 0.0027(18) 0.012(2) 0.004(2) C63 0.058(4) 0.037(3) 0.028(3) 0.005(2) 0.015(2) 0.006(3) C64 0.064(4) 0.047(3) 0.033(3) -0.004(2) 0.024(3) 0.005(3) C65 0.055(4) 0.040(3) 0.032(3) -0.011(2) 0.012(3) 0.006(3) C66 0.029(2) 0.023(2) 0.032(2) -0.0058(19) 0.005(2) 0.0023(19) C71 0.025(2) 0.021(2) 0.021(2) 0.0005(17) 0.0058(17) -0.0020(17) C72 0.022(2) 0.022(2) 0.025(2) -0.0007(17) 0.0086(18) -0.0031(17) C73 0.025(2) 0.041(3) 0.032(3) 0.002(2) 0.001(2) -0.009(2) C74 0.031(3) 0.048(3) 0.044(3) 0.011(3) 0.007(2) -0.012(2) C75 0.033(3) 0.049(3) 0.041(3) 0.016(2) 0.012(2) -0.009(2) C76 0.034(3) 0.035(3) 0.028(2) 0.008(2) 0.007(2) -0.003(2) C81 0.022(2) 0.027(2) 0.022(2) -0.0002(18) 0.0043(17) -0.0025(18) C82 0.017(2) 0.030(2) 0.018(2) -0.0008(17) 0.0040(16) -0.0017(17) C83 0.028(2) 0.029(2) 0.024(2) -0.0035(19) 0.0089(19) -0.0018(19) C84 0.045(3) 0.039(3) 0.022(2) -0.008(2) 0.008(2) -0.007(2) C85 0.057(3) 0.046(3) 0.018(2) 0.002(2) 0.009(2) -0.008(3) C86 0.046(3) 0.033(3) 0.024(2) 0.004(2) 0.007(2) -0.005(2) C91 0.030(2) 0.027(2) 0.024(2) -0.0054(18) 0.0043(19) -0.0087(19) C92 0.035(3) 0.027(2) 0.031(3) -0.003(2) 0.007(2) -0.002(2) C93 0.051(3) 0.033(3) 0.048(3) -0.008(2) 0.010(3) 0.005(2) C94 0.046(3) 0.054(4) 0.051(4) -0.021(3) 0.016(3) 0.004(3) C95 0.053(4) 0.054(4) 0.033(3) -0.016(3) 0.019(3) -0.012(3) C96 0.038(3) 0.041(3) 0.030(3) -0.007(2) 0.012(2) -0.013(2) C101 0.023(2) 0.030(2) 0.019(2) 0.0030(18) 0.0006(17) -0.0020(18) C102 0.025(2) 0.030(2) 0.024(2) 0.0062(19) 0.0033(18) -0.0068(19) C103 0.041(3) 0.036(3) 0.042(3) 0.017(2) 0.003(2) -0.003(2) C104 0.041(3) 0.061(4) 0.042(3) 0.027(3) -0.008(3) -0.003(3) C105 0.034(3) 0.059(4) 0.038(3) 0.018(3) -0.010(2) -0.007(3) C106 0.030(3) 0.043(3) 0.032(3) 0.008(2) -0.007(2) -0.008(2) C111 0.019(2) 0.029(2) 0.020(2) -0.0002(17) 0.0036(17) 0.0010(17) C112 0.024(2) 0.028(2) 0.043(3) 0.005(2) 0.012(2) 0.0015(19) C113 0.020(2) 0.046(3) 0.062(4) 0.004(3) 0.013(2) -0.001(2) C114 0.029(3) 0.046(3) 0.045(3) 0.009(2) 0.015(2) 0.011(2) C115 0.029(3) 0.033(3) 0.041(3) 0.006(2) 0.010(2) 0.010(2) C116 0.023(2) 0.029(2) 0.033(3) 0.004(2) 0.0067(19) 0.0053(19) C121 0.021(2) 0.020(2) 0.023(2) -0.0002(17) 0.0057(17) -0.0004(17) C122 0.022(2) 0.027(2) 0.029(2) 0.0000(19) 0.0037(18) -0.0011(18) C123 0.023(2) 0.028(2) 0.041(3) -0.004(2) 0.006(2) -0.0048(19) C124 0.030(3) 0.029(3) 0.047(3) 0.000(2) 0.013(2) -0.008(2) C125 0.034(3) 0.031(3) 0.035(3) 0.007(2) 0.008(2) -0.005(2) C126 0.026(2) 0.026(2) 0.024(2) 0.0037(18) 0.0040(18) -0.0015(18) _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 O1 2.079(3) . ? Ru1 O2 2.115(3) . ? Ru1 P1 2.2584(11) . ? Ru1 P2 2.2625(11) . ? Ru1 Si1 2.2647(12) . ? Ru2 O2 2.070(3) . ? Ru2 O1 2.124(3) . ? Ru2 P4 2.2461(11) . ? Ru2 P3 2.2644(11) . ? Ru2 Si2 2.2692(12) . ? P1 C12 1.841(5) . ? P1 C31 1.875(5) . ? P1 C41 1.887(4) . ? P2 C22 1.847(4) . ? P2 C61 1.872(4) . ? P2 C51 1.873(4) . ? P3 C72 1.856(4) . ? P3 C101 1.873(4) . ? P3 C91 1.877(5) . ? P4 C82 1.846(4) . ? P4 C121 1.879(4) . ? P4 C111 1.887(4) . ? Si1 C21 1.892(5) . ? Si1 C1 1.893(5) . ? Si1 C11 1.913(5) . ? Si2 C2 1.882(5) . ? Si2 C71 1.899(4) . ? Si2 C81 1.908(4) . ? C11 C16 1.405(6) . ? C11 C12 1.408(7) . ? C12 C13 1.389(6) . ? C13 C14 1.384(7) . ? C14 C15 1.374(8) . ? C15 C16 1.390(7) . ? C21 C22 1.396(6) . ? C21 C26 1.400(6) . ? C22 C23 1.400(6) . ? C23 C24 1.395(7) . ? C24 C25 1.370(8) . ? C25 C26 1.387(7) . ? C31 C32 1.531(6) . ? C31 C36 1.538(6) . ? C32 C33 1.535(7) . ? C33 C34 1.515(8) . ? C34 C35 1.526(8) . ? C35 C36 1.530(7) . ? C41 C42 1.521(7) . ? C41 C46 1.533(7) . ? C42 C43 1.530(7) . ? C43 C44 1.506(8) . ? C44 C45 1.514(9) . ? C45 C46 1.528(8) . ? C51 C56 1.528(6) . ? C51 C52 1.535(6) . ? C52 C53 1.524(6) . ? C53 C54 1.526(7) . ? C54 C55 1.523(8) . ? C55 C56 1.532(7) . ? C61 C62 1.536(6) . ? C61 C66 1.541(6) . ? C62 C63 1.521(6) . ? C63 C64 1.518(7) . ? C64 C65 1.514(8) . ? C65 C66 1.529(7) . ? C71 C76 1.395(6) . ? C71 C72 1.403(6) . ? C72 C73 1.394(6) . ? C73 C74 1.383(7) . ? C74 C75 1.380(7) . ? C75 C76 1.378(7) . ? C81 C86 1.400(6) . ? C81 C82 1.404(6) . ? C82 C83 1.393(6) . ? C83 C84 1.386(6) . ? C84 C85 1.384(7) . ? C85 C86 1.384(7) . ? C91 C92 1.529(7) . ? C91 C96 1.534(6) . ? C92 C93 1.531(7) . ? C93 C94 1.513(8) . ? C94 C95 1.507(9) . ? C95 C96 1.533(7) . ? C101 C102 1.533(6) . ? C101 C106 1.545(6) . ? C102 C103 1.519(7) . ? C103 C104 1.525(8) . ? C104 C105 1.522(8) . ? C105 C106 1.523(7) . ? C111 C112 1.538(6) . ? C111 C116 1.539(6) . ? C112 C113 1.529(7) . ? C113 C114 1.527(8) . ? C114 C115 1.507(7) . ? C115 C116 1.525(6) . ? C121 C126 1.532(6) . ? C121 C122 1.533(6) . ? C122 C123 1.532(6) . ? C123 C124 1.521(7) . ? C124 C125 1.519(7) . ? C125 C126 1.528(6) . ? C10S C11S 1.509(3) . ? C11S C12S 1.3900 . ? C11S C16S 1.3900 . ? C12S C13S 1.3900 . ? C13S C14S 1.3900 . ? C14S C15S 1.3900 . ? C15S C16S 1.3900 . ? C20S C21S 1.501(3) . ? C21S C22S 1.3900 . ? C21S C26S 1.3900 . ? C22S C23S 1.3900 . ? C23S C24S 1.3900 . ? C24S C25S 1.3900 . ? C25S C26S 1.3900 . ? 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 O1 Ru1 O2 70.74(11) . . ? O1 Ru1 P1 153.39(9) . . ? O2 Ru1 P1 91.39(8) . . ? O1 Ru1 P2 100.52(8) . . ? O2 Ru1 P2 166.96(9) . . ? P1 Ru1 P2 99.98(4) . . ? O1 Ru1 Si1 116.13(9) . . ? O2 Ru1 Si1 89.86(9) . . ? P1 Ru1 Si1 82.27(4) . . ? P2 Ru1 Si1 85.40(4) . . ? O2 Ru2 O1 70.74(11) . . ? O2 Ru2 P4 147.64(9) . . ? O1 Ru2 P4 93.38(8) . . ? O2 Ru2 P3 99.22(8) . . ? O1 Ru2 P3 164.19(9) . . ? P4 Ru2 P3 101.11(4) . . ? O2 Ru2 Si2 125.32(10) . . ? O1 Ru2 Si2 90.89(9) . . ? P4 Ru2 Si2 81.45(4) . . ? P3 Ru2 Si2 85.12(4) . . ? C12 P1 C31 103.1(2) . . ? C12 P1 C41 102.1(2) . . ? C31 P1 C41 99.8(2) . . ? C12 P1 Ru1 108.42(15) . . ? C31 P1 Ru1 113.68(15) . . ? C41 P1 Ru1 126.93(16) . . ? C22 P2 C61 98.99(19) . . ? C22 P2 C51 103.9(2) . . ? C61 P2 C51 103.5(2) . . ? C22 P2 Ru1 110.59(15) . . ? C61 P2 Ru1 116.20(14) . . ? C51 P2 Ru1 120.83(15) . . ? C72 P3 C101 106.5(2) . . ? C72 P3 C91 97.0(2) . . ? C101 P3 C91 103.7(2) . . ? C72 P3 Ru2 111.82(14) . . ? C101 P3 Ru2 118.96(14) . . ? C91 P3 Ru2 116.15(15) . . ? C82 P4 C121 103.90(19) . . ? C82 P4 C111 101.81(19) . . ? C121 P4 C111 99.86(19) . . ? C82 P4 Ru2 111.36(14) . . ? C121 P4 Ru2 112.25(14) . . ? C111 P4 Ru2 125.18(14) . . ? C21 Si1 C1 106.1(2) . . ? C21 Si1 C11 110.12(19) . . ? C1 Si1 C11 105.8(2) . . ? C21 Si1 Ru1 108.99(14) . . ? C1 Si1 Ru1 118.88(16) . . ? C11 Si1 Ru1 106.83(15) . . ? C2 Si2 C71 105.2(2) . . ? C2 Si2 C81 105.5(2) . . ? C71 Si2 C81 109.85(19) . . ? C2 Si2 Ru2 117.17(16) . . ? C71 Si2 Ru2 109.86(14) . . ? C81 Si2 Ru2 109.04(14) . . ? Ru1 O1 Ru2 107.81(13) . . ? Ru2 O2 Ru1 108.43(13) . . ? C16 C11 C12 117.5(4) . . ? C16 C11 Si1 127.0(4) . . ? C12 C11 Si1 115.2(3) . . ? C13 C12 C11 121.1(4) . . ? C13 C12 P1 125.1(4) . . ? C11 C12 P1 113.8(3) . . ? C14 C13 C12 119.9(5) . . ? C15 C14 C13 120.3(5) . . ? C14 C15 C16 120.3(5) . . ? C15 C16 C11 120.9(5) . . ? C22 C21 C26 119.0(4) . . ? C22 C21 Si1 117.0(3) . . ? C26 C21 Si1 123.7(4) . . ? C21 C22 C23 119.6(4) . . ? C21 C22 P2 116.0(3) . . ? C23 C22 P2 124.4(4) . . ? C24 C23 C22 119.9(5) . . ? C25 C24 C23 120.8(5) . . ? C24 C25 C26 119.5(5) . . ? C25 C26 C21 121.1(5) . . ? C32 C31 C36 109.2(4) . . ? C32 C31 P1 116.8(3) . . ? C36 C31 P1 110.5(3) . . ? C31 C32 C33 110.5(4) . . ? C34 C33 C32 110.7(4) . . ? C33 C34 C35 111.0(5) . . ? C34 C35 C36 111.8(5) . . ? C35 C36 C31 110.9(4) . . ? C42 C41 C46 107.9(4) . . ? C42 C41 P1 110.8(3) . . ? C46 C41 P1 118.6(4) . . ? C41 C42 C43 113.1(5) . . ? C44 C43 C42 111.3(5) . . ? C43 C44 C45 110.4(5) . . ? C44 C45 C46 112.4(5) . . ? C45 C46 C41 111.9(5) . . ? C56 C51 C52 108.9(4) . . ? C56 C51 P2 121.0(3) . . ? C52 C51 P2 109.9(3) . . ? C53 C52 C51 110.9(4) . . ? C52 C53 C54 111.3(4) . . ? C55 C54 C53 111.1(4) . . ? C54 C55 C56 111.4(4) . . ? C51 C56 C55 109.7(4) . . ? C62 C61 C66 111.5(4) . . ? C62 C61 P2 110.6(3) . . ? C66 C61 P2 112.6(3) . . ? C63 C62 C61 112.5(4) . . ? C64 C63 C62 111.3(4) . . ? C65 C64 C63 109.9(5) . . ? C64 C65 C66 111.8(4) . . ? C65 C66 C61 112.5(4) . . ? C76 C71 C72 118.6(4) . . ? C76 C71 Si2 124.6(3) . . ? C72 C71 Si2 116.8(3) . . ? C73 C72 C71 119.4(4) . . ? C73 C72 P3 124.7(3) . . ? C71 C72 P3 115.8(3) . . ? C74 C73 C72 120.8(5) . . ? C75 C74 C73 120.0(5) . . ? C76 C75 C74 119.7(5) . . ? C75 C76 C71 121.5(5) . . ? C86 C81 C82 117.7(4) . . ? C86 C81 Si2 127.4(4) . . ? C82 C81 Si2 114.7(3) . . ? C83 C82 C81 121.0(4) . . ? C83 C82 P4 125.4(3) . . ? C81 C82 P4 113.6(3) . . ? C84 C83 C82 119.9(4) . . ? C85 C84 C83 119.9(5) . . ? C86 C85 C84 120.3(4) . . ? C85 C86 C81 121.2(5) . . ? C92 C91 C96 111.4(4) . . ? C92 C91 P3 109.9(3) . . ? C96 C91 P3 115.3(3) . . ? C91 C92 C93 112.1(4) . . ? C94 C93 C92 111.1(5) . . ? C95 C94 C93 110.5(5) . . ? C94 C95 C96 111.8(5) . . ? C95 C96 C91 111.3(4) . . ? C102 C101 C106 110.0(4) . . ? C102 C101 P3 107.8(3) . . ? C106 C101 P3 121.0(3) . . ? C103 C102 C101 112.4(4) . . ? C102 C103 C104 110.6(4) . . ? C105 C104 C103 110.3(4) . . ? C104 C105 C106 112.3(5) . . ? C105 C106 C101 110.3(4) . . ? C112 C111 C116 108.5(4) . . ? C112 C111 P4 110.9(3) . . ? C116 C111 P4 117.8(3) . . ? C113 C112 C111 112.6(4) . . ? C114 C113 C112 110.4(4) . . ? C115 C114 C113 111.2(4) . . ? C114 C115 C116 111.5(4) . . ? C115 C116 C111 111.8(4) . . ? C126 C121 C122 109.5(4) . . ? C126 C121 P4 110.4(3) . . ? C122 C121 P4 116.2(3) . . ? C123 C122 C121 110.1(4) . . ? C124 C123 C122 111.2(4) . . ? C125 C124 C123 110.9(4) . . ? C124 C125 C126 112.0(4) . . ? C125 C126 C121 111.3(4) . . ? C12S C11S C16S 120.0 . . ? C12S C11S C10S 119.8(3) . . ? C16S C11S C10S 120.1(3) . . ? C11S C12S C13S 120.0 . . ? C14S C13S C12S 120.0 . . ? C15S C14S C13S 120.0 . . ? C14S C15S C16S 120.0 . . ? C15S C16S C11S 120.0 . . ? C22S C21S C26S 120.0 . . ? C22S C21S C20S 119.5(3) . . ? C26S C21S C20S 120.3(3) . . ? C23S C22S C21S 120.0 . . ? C24S C23S C22S 120.0 . . ? C23S C24S C25S 120.0 . . ? C26S C25S C24S 120.0 . . ? C25S C26S C21S 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 O1 Ru1 P1 C12 -103.3(2) . . . . ? O2 Ru1 P1 C12 -56.75(18) . . . . ? P2 Ru1 P1 C12 116.82(16) . . . . ? Si1 Ru1 P1 C12 32.92(16) . . . . ? O1 Ru1 P1 C31 10.7(3) . . . . ? O2 Ru1 P1 C31 57.24(18) . . . . ? P2 Ru1 P1 C31 -129.18(16) . . . . ? Si1 Ru1 P1 C31 146.91(17) . . . . ? O1 Ru1 P1 C41 135.0(3) . . . . ? O2 Ru1 P1 C41 -178.5(2) . . . . ? P2 Ru1 P1 C41 -4.9(2) . . . . ? Si1 Ru1 P1 C41 -88.8(2) . . . . ? O1 Ru1 P2 C22 128.44(17) . . . . ? O2 Ru1 P2 C22 81.7(4) . . . . ? P1 Ru1 P2 C22 -68.61(16) . . . . ? Si1 Ru1 P2 C22 12.69(15) . . . . ? O1 Ru1 P2 C61 16.67(18) . . . . ? O2 Ru1 P2 C61 -30.1(4) . . . . ? P1 Ru1 P2 C61 179.61(15) . . . . ? Si1 Ru1 P2 C61 -99.08(16) . . . . ? O1 Ru1 P2 C51 -109.96(19) . . . . ? O2 Ru1 P2 C51 -156.7(4) . . . . ? P1 Ru1 P2 C51 52.99(17) . . . . ? Si1 Ru1 P2 C51 134.29(17) . . . . ? O2 Ru2 P3 C72 132.39(17) . . . . ? O1 Ru2 P3 C72 83.2(3) . . . . ? P4 Ru2 P3 C72 -72.92(15) . . . . ? Si2 Ru2 P3 C72 7.36(15) . . . . ? O2 Ru2 P3 C101 -102.72(19) . . . . ? O1 Ru2 P3 C101 -151.9(3) . . . . ? P4 Ru2 P3 C101 51.97(17) . . . . ? Si2 Ru2 P3 C101 132.25(17) . . . . ? O2 Ru2 P3 C91 22.30(19) . . . . ? O1 Ru2 P3 C91 -26.9(4) . . . . ? P4 Ru2 P3 C91 176.99(16) . . . . ? Si2 Ru2 P3 C91 -102.73(16) . . . . ? O2 Ru2 P4 C82 -120.5(2) . . . . ? O1 Ru2 P4 C82 -62.16(17) . . . . ? P3 Ru2 P4 C82 111.50(15) . . . . ? Si2 Ru2 P4 C82 28.23(15) . . . . ? O2 Ru2 P4 C121 -4.5(2) . . . . ? O1 Ru2 P4 C121 53.85(17) . . . . ? P3 Ru2 P4 C121 -132.49(15) . . . . ? Si2 Ru2 P4 C121 144.24(15) . . . . ? O2 Ru2 P4 C111 116.5(2) . . . . ? O1 Ru2 P4 C111 174.84(19) . . . . ? P3 Ru2 P4 C111 -11.50(17) . . . . ? Si2 Ru2 P4 C111 -94.77(17) . . . . ? O1 Ru1 Si1 C21 -109.43(17) . . . . ? O2 Ru1 Si1 C21 -177.80(17) . . . . ? P1 Ru1 Si1 C21 90.78(15) . . . . ? P2 Ru1 Si1 C21 -9.97(15) . . . . ? O1 Ru1 Si1 C1 12.2(2) . . . . ? O2 Ru1 Si1 C1 -56.1(2) . . . . ? P1 Ru1 Si1 C1 -147.6(2) . . . . ? P2 Ru1 Si1 C1 111.7(2) . . . . ? O1 Ru1 Si1 C11 131.62(17) . . . . ? O2 Ru1 Si1 C11 63.25(16) . . . . ? P1 Ru1 Si1 C11 -28.17(15) . . . . ? P2 Ru1 Si1 C11 -128.92(15) . . . . ? O2 Ru2 Si2 C2 15.7(2) . . . . ? O1 Ru2 Si2 C2 -51.2(2) . . . . ? P4 Ru2 Si2 C2 -144.44(19) . . . . ? P3 Ru2 Si2 C2 113.53(19) . . . . ? O2 Ru2 Si2 C71 -104.23(17) . . . . ? O1 Ru2 Si2 C71 -171.07(17) . . . . ? P4 Ru2 Si2 C71 95.65(15) . . . . ? P3 Ru2 Si2 C71 -6.39(15) . . . . ? O2 Ru2 Si2 C81 135.33(17) . . . . ? O1 Ru2 Si2 C81 68.50(16) . . . . ? P4 Ru2 Si2 C81 -24.79(15) . . . . ? P3 Ru2 Si2 C81 -126.82(15) . . . . ? O2 Ru1 O1 Ru2 -11.52(13) . . . . ? P1 Ru1 O1 Ru2 38.7(3) . . . . ? P2 Ru1 O1 Ru2 178.51(10) . . . . ? Si1 Ru1 O1 Ru2 -91.48(13) . . . . ? O2 Ru2 O1 Ru1 11.77(13) . . . . ? P4 Ru2 O1 Ru1 -139.36(12) . . . . ? P3 Ru2 O1 Ru1 64.1(4) . . . . ? Si2 Ru2 O1 Ru1 139.16(12) . . . . ? O1 Ru2 O2 Ru1 -11.61(13) . . . . ? P4 Ru2 O2 Ru1 52.6(2) . . . . ? P3 Ru2 O2 Ru1 -178.99(11) . . . . ? Si2 Ru2 O2 Ru1 -88.45(14) . . . . ? O1 Ru1 O2 Ru2 11.86(13) . . . . ? P1 Ru1 O2 Ru2 -148.01(13) . . . . ? P2 Ru1 O2 Ru2 61.2(5) . . . . ? Si1 Ru1 O2 Ru2 129.73(13) . . . . ? C21 Si1 C11 C16 85.9(4) . . . . ? C1 Si1 C11 C16 -28.3(5) . . . . ? Ru1 Si1 C11 C16 -155.8(4) . . . . ? C21 Si1 C11 C12 -100.0(4) . . . . ? C1 Si1 C11 C12 145.8(3) . . . . ? Ru1 Si1 C11 C12 18.3(4) . . . . ? C16 C11 C12 C13 2.2(7) . . . . ? Si1 C11 C12 C13 -172.5(4) . . . . ? C16 C11 C12 P1 -177.2(3) . . . . ? Si1 C11 C12 P1 8.1(4) . . . . ? C31 P1 C12 C13 28.2(5) . . . . ? C41 P1 C12 C13 -75.0(4) . . . . ? Ru1 P1 C12 C13 149.0(4) . . . . ? C31 P1 C12 C11 -152.4(3) . . . . ? C41 P1 C12 C11 104.4(3) . . . . ? Ru1 P1 C12 C11 -31.6(4) . . . . ? C11 C12 C13 C14 -0.8(7) . . . . ? P1 C12 C13 C14 178.6(4) . . . . ? C12 C13 C14 C15 -1.0(8) . . . . ? C13 C14 C15 C16 1.3(8) . . . . ? C14 C15 C16 C11 0.1(8) . . . . ? C12 C11 C16 C15 -1.8(7) . . . . ? Si1 C11 C16 C15 172.2(4) . . . . ? C1 Si1 C21 C22 -124.3(4) . . . . ? C11 Si1 C21 C22 121.7(4) . . . . ? Ru1 Si1 C21 C22 4.8(4) . . . . ? C1 Si1 C21 C26 61.1(4) . . . . ? C11 Si1 C21 C26 -52.9(4) . . . . ? Ru1 Si1 C21 C26 -169.8(3) . . . . ? C26 C21 C22 C23 1.0(7) . . . . ? Si1 C21 C22 C23 -173.9(3) . . . . ? C26 C21 C22 P2 -179.5(3) . . . . ? Si1 C21 C22 P2 5.6(5) . . . . ? C61 P2 C22 C21 108.7(4) . . . . ? C51 P2 C22 C21 -144.8(3) . . . . ? Ru1 P2 C22 C21 -13.7(4) . . . . ? C61 P2 C22 C23 -71.8(4) . . . . ? C51 P2 C22 C23 34.7(4) . . . . ? Ru1 P2 C22 C23 165.8(4) . . . . ? C21 C22 C23 C24 1.5(7) . . . . ? P2 C22 C23 C24 -177.9(4) . . . . ? C22 C23 C24 C25 -2.1(8) . . . . ? C23 C24 C25 C26 0.1(8) . . . . ? C24 C25 C26 C21 2.5(8) . . . . ? C22 C21 C26 C25 -3.0(7) . . . . ? Si1 C21 C26 C25 171.5(4) . . . . ? C12 P1 C31 C32 57.1(4) . . . . ? C41 P1 C31 C32 162.1(4) . . . . ? Ru1 P1 C31 C32 -60.0(4) . . . . ? C12 P1 C31 C36 -177.3(3) . . . . ? C41 P1 C31 C36 -72.3(4) . . . . ? Ru1 P1 C31 C36 65.6(3) . . . . ? C36 C31 C32 C33 58.9(5) . . . . ? P1 C31 C32 C33 -174.8(3) . . . . ? C31 C32 C33 C34 -58.9(6) . . . . ? C32 C33 C34 C35 56.0(6) . . . . ? C33 C34 C35 C36 -54.7(6) . . . . ? C34 C35 C36 C31 55.6(6) . . . . ? C32 C31 C36 C35 -57.2(5) . . . . ? P1 C31 C36 C35 173.0(4) . . . . ? C12 P1 C41 C42 -47.9(4) . . . . ? C31 P1 C41 C42 -153.7(4) . . . . ? Ru1 P1 C41 C42 76.5(4) . . . . ? C12 P1 C41 C46 77.7(4) . . . . ? C31 P1 C41 C46 -28.1(4) . . . . ? Ru1 P1 C41 C46 -157.9(3) . . . . ? C46 C41 C42 C43 56.1(6) . . . . ? P1 C41 C42 C43 -172.5(4) . . . . ? C41 C42 C43 C44 -57.0(7) . . . . ? C42 C43 C44 C45 54.0(8) . . . . ? C43 C44 C45 C46 -54.5(8) . . . . ? C44 C45 C46 C41 56.3(8) . . . . ? C42 C41 C46 C45 -55.2(6) . . . . ? P1 C41 C46 C45 177.7(4) . . . . ? C22 P2 C51 C56 -76.9(4) . . . . ? C61 P2 C51 C56 26.2(4) . . . . ? Ru1 P2 C51 C56 158.4(3) . . . . ? C22 P2 C51 C52 154.8(3) . . . . ? C61 P2 C51 C52 -102.2(3) . . . . ? Ru1 P2 C51 C52 30.0(4) . . . . ? C56 C51 C52 C53 59.4(5) . . . . ? P2 C51 C52 C53 -165.9(3) . . . . ? C51 C52 C53 C54 -56.5(6) . . . . ? C52 C53 C54 C55 53.7(6) . . . . ? C53 C54 C55 C56 -55.0(6) . . . . ? C52 C51 C56 C55 -59.8(5) . . . . ? P2 C51 C56 C55 171.4(3) . . . . ? C54 C55 C56 C51 58.4(6) . . . . ? C22 P2 C61 C62 -62.4(3) . . . . ? C51 P2 C61 C62 -169.2(3) . . . . ? Ru1 P2 C61 C62 55.9(3) . . . . ? C22 P2 C61 C66 172.1(3) . . . . ? C51 P2 C61 C66 65.4(3) . . . . ? Ru1 P2 C61 C66 -69.5(3) . . . . ? C66 C61 C62 C63 -50.4(5) . . . . ? P2 C61 C62 C63 -176.5(3) . . . . ? C61 C62 C63 C64 55.8(6) . . . . ? C62 C63 C64 C65 -58.7(6) . . . . ? C63 C64 C65 C66 57.7(6) . . . . ? C64 C65 C66 C61 -53.7(6) . . . . ? C62 C61 C66 C65 49.2(5) . . . . ? P2 C61 C66 C65 174.1(3) . . . . ? C2 Si2 C71 C76 53.9(4) . . . . ? C81 Si2 C71 C76 -59.2(4) . . . . ? Ru2 Si2 C71 C76 -179.1(4) . . . . ? C2 Si2 C71 C72 -122.8(4) . . . . ? C81 Si2 C71 C72 124.1(3) . . . . ? Ru2 Si2 C71 C72 4.2(4) . . . . ? C76 C71 C72 C73 0.1(7) . . . . ? Si2 C71 C72 C73 177.0(4) . . . . ? C76 C71 C72 P3 -175.1(3) . . . . ? Si2 C71 C72 P3 1.8(5) . . . . ? C101 P3 C72 C73 46.5(5) . . . . ? C91 P3 C72 C73 -60.2(4) . . . . ? Ru2 P3 C72 C73 178.0(4) . . . . ? C101 P3 C72 C71 -138.6(3) . . . . ? C91 P3 C72 C71 114.8(4) . . . . ? Ru2 P3 C72 C71 -7.1(4) . . . . ? C71 C72 C73 C74 0.8(7) . . . . ? P3 C72 C73 C74 175.5(4) . . . . ? C72 C73 C74 C75 -0.8(9) . . . . ? C73 C74 C75 C76 -0.1(9) . . . . ? C74 C75 C76 C71 1.0(8) . . . . ? C72 C71 C76 C75 -1.0(7) . . . . ? Si2 C71 C76 C75 -177.6(4) . . . . ? C2 Si2 C81 C86 -31.7(5) . . . . ? C71 Si2 C81 C86 81.3(5) . . . . ? Ru2 Si2 C81 C86 -158.3(4) . . . . ? C2 Si2 C81 C82 143.9(3) . . . . ? C71 Si2 C81 C82 -103.2(3) . . . . ? Ru2 Si2 C81 C82 17.2(4) . . . . ? C86 C81 C82 C83 -0.5(6) . . . . ? Si2 C81 C82 C83 -176.5(3) . . . . ? C86 C81 C82 P4 -178.8(3) . . . . ? Si2 C81 C82 P4 5.2(4) . . . . ? C121 P4 C82 C83 34.4(4) . . . . ? C111 P4 C82 C83 -69.0(4) . . . . ? Ru2 P4 C82 C83 155.5(3) . . . . ? C121 P4 C82 C81 -147.4(3) . . . . ? C111 P4 C82 C81 109.2(3) . . . . ? Ru2 P4 C82 C81 -26.3(3) . . . . ? C81 C82 C83 C84 0.6(7) . . . . ? P4 C82 C83 C84 178.7(4) . . . . ? C82 C83 C84 C85 -0.5(8) . . . . ? C83 C84 C85 C86 0.3(8) . . . . ? C84 C85 C86 C81 -0.2(8) . . . . ? C82 C81 C86 C85 0.3(7) . . . . ? Si2 C81 C86 C85 175.7(4) . . . . ? C72 P3 C91 C92 -65.6(3) . . . . ? C101 P3 C91 C92 -174.6(3) . . . . ? Ru2 P3 C91 C92 53.0(3) . . . . ? C72 P3 C91 C96 167.5(4) . . . . ? C101 P3 C91 C96 58.5(4) . . . . ? Ru2 P3 C91 C96 -74.0(4) . . . . ? C96 C91 C92 C93 -52.2(5) . . . . ? P3 C91 C92 C93 178.7(4) . . . . ? C91 C92 C93 C94 55.0(6) . . . . ? C92 C93 C94 C95 -57.3(6) . . . . ? C93 C94 C95 C96 57.9(6) . . . . ? C94 C95 C96 C91 -55.3(6) . . . . ? C92 C91 C96 C95 51.9(6) . . . . ? P3 C91 C96 C95 178.1(4) . . . . ? C72 P3 C101 C102 163.8(3) . . . . ? C91 P3 C101 C102 -94.4(3) . . . . ? Ru2 P3 C101 C102 36.4(4) . . . . ? C72 P3 C101 C106 -68.4(4) . . . . ? C91 P3 C101 C106 33.4(4) . . . . ? Ru2 P3 C101 C106 164.2(3) . . . . ? C106 C101 C102 C103 55.8(5) . . . . ? P3 C101 C102 C103 -170.3(3) . . . . ? C101 C102 C103 C104 -56.6(6) . . . . ? C102 C103 C104 C105 55.9(7) . . . . ? C103 C104 C105 C106 -57.0(7) . . . . ? C104 C105 C106 C101 56.5(7) . . . . ? C102 C101 C106 C105 -54.6(6) . . . . ? P3 C101 C106 C105 178.5(4) . . . . ? C82 P4 C111 C112 -51.7(4) . . . . ? C121 P4 C111 C112 -158.2(3) . . . . ? Ru2 P4 C111 C112 75.4(3) . . . . ? C82 P4 C111 C116 74.2(4) . . . . ? C121 P4 C111 C116 -32.4(4) . . . . ? Ru2 P4 C111 C116 -158.8(3) . . . . ? C116 C111 C112 C113 56.0(5) . . . . ? P4 C111 C112 C113 -173.1(4) . . . . ? C111 C112 C113 C114 -56.4(6) . . . . ? C112 C113 C114 C115 55.4(6) . . . . ? C113 C114 C115 C116 -56.1(6) . . . . ? C114 C115 C116 C111 57.0(6) . . . . ? C112 C111 C116 C115 -55.6(5) . . . . ? P4 C111 C116 C115 177.4(3) . . . . ? C82 P4 C121 C126 -177.9(3) . . . . ? C111 P4 C121 C126 -73.0(3) . . . . ? Ru2 P4 C121 C126 61.6(3) . . . . ? C82 P4 C121 C122 56.6(4) . . . . ? C111 P4 C121 C122 161.5(3) . . . . ? Ru2 P4 C121 C122 -63.9(3) . . . . ? C126 C121 C122 C123 58.5(5) . . . . ? P4 C121 C122 C123 -175.6(3) . . . . ? C121 C122 C123 C124 -58.6(5) . . . . ? C122 C123 C124 C125 55.7(5) . . . . ? C123 C124 C125 C126 -53.9(6) . . . . ? C124 C125 C126 C121 55.0(5) . . . . ? C122 C121 C126 C125 -56.8(5) . . . . ? P4 C121 C126 C125 174.0(3) . . . . ? C16S C11S C12S C13S 0.0 . . . . ? C10S C11S C12S C13S -176.7(15) . . . . ? C11S C12S C13S C14S 0.0 . . . . ? C12S C13S C14S C15S 0.0 . . . . ? C13S C14S C15S C16S 0.0 . . . . ? C14S C15S C16S C11S 0.0 . . . . ? C12S C11S C16S C15S 0.0 . . . . ? C10S C11S C16S C15S 176.7(15) . . . . ? C26S C21S C22S C23S 0.0 . . . . ? C20S C21S C22S C23S -175.5(16) . . . . ? C21S C22S C23S C24S 0.0 . . . . ? C22S C23S C24S C25S 0.0 . . . . ? C23S C24S C25S C26S 0.0 . . . . ? C24S C25S C26S C21S 0.0 . . . . ? C22S C21S C26S C25S 0.0 . . . . ? C20S C21S C26S C25S 175.5(16) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.90 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.354 _refine_diff_density_min -1.119 _refine_diff_density_rms 0.093 #===END data_dal10b5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C43 H60 O P2 Ru Si, C6 H6' _chemical_formula_sum 'C49 H66 O P2 Ru Si' _chemical_formula_weight 862.12 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' 'Si' 'Si' 0.0817 0.0704 '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 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.2475(7) _cell_length_b 11.0287(3) _cell_length_c 33.2893(9) _cell_angle_alpha 90.00 _cell_angle_beta 103.5036(4) _cell_angle_gamma 90.00 _cell_volume 8656.1(4) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 7864 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 21.88 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.323 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3648 _exptl_absorpt_coefficient_mu 0.500 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.8286 _exptl_absorpt_correction_T_max 0.8827 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 38294 _diffrn_reflns_av_R_equivalents 0.0213 _diffrn_reflns_av_sigmaI/netI 0.0170 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 27.63 _reflns_number_total 10048 _reflns_number_gt 9377 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'DIRDIF-2008 (Beurskens et al., 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0142P)^2^+18.7376P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10048 _refine_ls_number_parameters 487 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0325 _refine_ls_R_factor_gt 0.0300 _refine_ls_wR_factor_ref 0.0731 _refine_ls_wR_factor_gt 0.0722 _refine_ls_goodness_of_fit_ref 1.238 _refine_ls_restrained_S_all 1.238 _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 Ru Ru 0.141872(6) 0.062901(13) 0.114113(5) 0.01797(5) Uani 1 1 d . . . P1 P 0.05641(2) 0.17183(5) 0.101528(16) 0.02126(10) Uani 1 1 d . . . P2 P 0.18722(2) 0.18800(4) 0.167381(14) 0.01706(9) Uani 1 1 d . . . Si Si 0.16227(3) 0.21982(5) 0.073118(17) 0.02280(12) Uani 1 1 d . . . O O 0.23696(9) -0.14259(16) 0.18148(6) 0.0545(6) Uani 1 1 d . . . C1 C 0.21700(11) 0.2049(2) 0.04129(7) 0.0381(5) Uani 1 1 d . . . H1A H 0.2096 0.1311 0.0245 0.046 Uiso 1 1 calc R . . H1B H 0.2549 0.2005 0.0597 0.046 Uiso 1 1 calc R . . H1C H 0.2148 0.2756 0.0231 0.046 Uiso 1 1 calc R . . C2 C 0.20058(10) -0.11982(19) 0.14907(8) 0.0351(5) Uani 1 1 d . . . C3 C 0.21477(10) -0.0663(2) 0.11287(8) 0.0353(5) Uani 1 1 d . . . H3 H 0.2536 -0.0318 0.1156 0.042 Uiso 1 1 calc R . . C4 C 0.17651(11) -0.0623(2) 0.07404(8) 0.0361(5) Uani 1 1 d . . . H4 H 0.1891 -0.0298 0.0496 0.043 Uiso 1 1 calc R . . C5 C 0.11948(10) -0.09481(19) 0.07012(7) 0.0315(5) Uani 1 1 d . . . H5 H 0.0911 -0.0857 0.0432 0.038 Uiso 1 1 calc R . . C6 C 0.10269(10) -0.13005(18) 0.10615(7) 0.0289(5) Uani 1 1 d . . . H6 H 0.0613 -0.1391 0.1048 0.035 Uiso 1 1 calc R . . C7 C 0.14059(10) -0.13576(18) 0.14460(7) 0.0309(5) Uani 1 1 d . . . H7 H 0.1255 -0.1447 0.1699 0.037 Uiso 1 1 calc R . . C11 C 0.09336(10) 0.26208(19) 0.03575(6) 0.0285(5) Uani 1 1 d . . . C12 C 0.04410(10) 0.23780(19) 0.04905(6) 0.0283(4) Uani 1 1 d . . . C13 C -0.00914(11) 0.2731(2) 0.02539(7) 0.0380(6) Uani 1 1 d . . . H13 H -0.0424 0.2584 0.0351 0.046 Uiso 1 1 calc R . . C14 C -0.01289(13) 0.3300(2) -0.01255(8) 0.0466(7) Uani 1 1 d . . . H14 H -0.0489 0.3533 -0.0289 0.056 Uiso 1 1 calc R . . C15 C 0.03530(14) 0.3526(2) -0.02634(8) 0.0473(7) Uani 1 1 d . . . H15 H 0.0324 0.3906 -0.0524 0.057 Uiso 1 1 calc R . . C16 C 0.08805(12) 0.3202(2) -0.00250(7) 0.0381(6) Uani 1 1 d . . . H16 H 0.1211 0.3377 -0.0122 0.046 Uiso 1 1 calc R . . C21 C 0.18416(9) 0.35828(18) 0.10687(6) 0.0230(4) Uani 1 1 d . . . C22 C 0.19275(8) 0.34531(17) 0.14985(6) 0.0192(4) Uani 1 1 d . . . C23 C 0.20945(8) 0.44554(18) 0.17583(6) 0.0224(4) Uani 1 1 d . . . H23 H 0.2173 0.4356 0.2050 0.027 Uiso 1 1 calc R . . C24 C 0.21456(9) 0.55927(18) 0.15909(7) 0.0261(4) Uani 1 1 d . . . H24 H 0.2246 0.6274 0.1768 0.031 Uiso 1 1 calc R . . C25 C 0.20506(10) 0.57349(19) 0.11664(7) 0.0318(5) Uani 1 1 d . . . H25 H 0.2082 0.6514 0.1052 0.038 Uiso 1 1 calc R . . C26 C 0.19104(10) 0.4740(2) 0.09107(7) 0.0316(5) Uani 1 1 d . . . H26 H 0.1859 0.4840 0.0621 0.038 Uiso 1 1 calc R . . C31 C -0.01101(9) 0.0871(2) 0.09982(8) 0.0332(5) Uani 1 1 d . . . H31 H -0.0415 0.1492 0.0981 0.040 Uiso 1 1 calc R . . C32 C -0.02925(10) 0.0053(2) 0.06138(8) 0.0395(6) Uani 1 1 d . . . H32A H -0.0332 0.0550 0.0361 0.047 Uiso 1 1 calc R . . H32B H 0.0003 -0.0566 0.0615 0.047 Uiso 1 1 calc R . . C33 C -0.08548(12) -0.0572(3) 0.06091(13) 0.0697(12) Uani 1 1 d . . . H33A H -0.1155 0.0048 0.0588 0.084 Uiso 1 1 calc R . . H33B H -0.0959 -0.1101 0.0363 0.084 Uiso 1 1 calc R . . C34 C -0.08237(17) -0.1321(3) 0.09910(15) 0.0869(15) Uani 1 1 d . . . H34A H -0.0546 -0.1985 0.1001 0.104 Uiso 1 1 calc R . . H34B H -0.1199 -0.1690 0.0982 0.104 Uiso 1 1 calc R . . C35 C -0.06473(16) -0.0543(3) 0.13762(13) 0.0782(13) Uani 1 1 d . . . H35A H -0.0602 -0.1064 0.1624 0.094 Uiso 1 1 calc R . . H35B H -0.0950 0.0055 0.1382 0.094 Uiso 1 1 calc R . . C36 C -0.00914(12) 0.0127(2) 0.13909(9) 0.0438(6) Uani 1 1 d . . . H36A H 0.0221 -0.0470 0.1427 0.053 Uiso 1 1 calc R . . H36B H -0.0010 0.0675 0.1633 0.053 Uiso 1 1 calc R . . C41 C 0.04993(8) 0.31575(17) 0.13249(6) 0.0222(4) Uani 1 1 d . . . H41 H 0.0870 0.3231 0.1532 0.027 Uiso 1 1 calc R . . C42 C 0.00456(10) 0.3168(2) 0.15765(8) 0.0340(5) Uani 1 1 d . . . H42A H 0.0096 0.2448 0.1759 0.041 Uiso 1 1 calc R . . H42B H -0.0334 0.3112 0.1386 0.041 Uiso 1 1 calc R . . C43 C 0.00741(11) 0.4318(2) 0.18406(8) 0.0373(5) Uani 1 1 d . . . H43A H -0.0244 0.4312 0.1980 0.045 Uiso 1 1 calc R . . H43B H 0.0432 0.4315 0.2057 0.045 Uiso 1 1 calc R . . C44 C 0.00447(10) 0.5470(2) 0.15858(8) 0.0353(5) Uani 1 1 d . . . H44A H -0.0334 0.5536 0.1394 0.042 Uiso 1 1 calc R . . H44B H 0.0099 0.6185 0.1771 0.042 Uiso 1 1 calc R . . C45 C 0.04991(10) 0.54529(19) 0.13419(7) 0.0315(5) Uani 1 1 d . . . H45A H 0.0878 0.5461 0.1535 0.038 Uiso 1 1 calc R . . H45B H 0.0465 0.6189 0.1168 0.038 Uiso 1 1 calc R . . C46 C 0.04438(10) 0.43254(19) 0.10679(7) 0.0293(4) Uani 1 1 d . . . H46A H 0.0742 0.4340 0.0909 0.035 Uiso 1 1 calc R . . H46B H 0.0071 0.4335 0.0868 0.035 Uiso 1 1 calc R . . C51 C 0.15084(8) 0.18224(17) 0.21119(6) 0.0191(4) Uani 1 1 d . . . H51 H 0.1098 0.1709 0.1976 0.023 Uiso 1 1 calc R . . C52 C 0.16724(9) 0.06649(19) 0.23712(6) 0.0265(4) Uani 1 1 d . . . H52A H 0.1641 -0.0046 0.2186 0.032 Uiso 1 1 calc R . . H52B H 0.2071 0.0726 0.2529 0.032 Uiso 1 1 calc R . . C53 C 0.12854(11) 0.0488(2) 0.26699(8) 0.0358(5) Uani 1 1 d . . . H53A H 0.0893 0.0340 0.2510 0.043 Uiso 1 1 calc R . . H53B H 0.1411 -0.0233 0.2844 0.043 Uiso 1 1 calc R . . C54 C 0.12937(11) 0.1594(2) 0.29454(7) 0.0361(5) Uani 1 1 d . . . H54A H 0.1024 0.1469 0.3124 0.043 Uiso 1 1 calc R . . H54B H 0.1678 0.1693 0.3126 0.043 Uiso 1 1 calc R . . C55 C 0.11325(10) 0.2731(2) 0.26890(7) 0.0295(5) Uani 1 1 d . . . H55A H 0.1159 0.3440 0.2875 0.035 Uiso 1 1 calc R . . H55B H 0.0735 0.2663 0.2529 0.035 Uiso 1 1 calc R . . C56 C 0.15198(9) 0.29324(18) 0.23917(6) 0.0231(4) Uani 1 1 d . . . H56A H 0.1913 0.3079 0.2551 0.028 Uiso 1 1 calc R . . H56B H 0.1392 0.3658 0.2220 0.028 Uiso 1 1 calc R . . C61 C 0.26309(8) 0.15130(18) 0.18977(6) 0.0212(4) Uani 1 1 d . . . H61 H 0.2651 0.0621 0.1953 0.025 Uiso 1 1 calc R . . C62 C 0.29937(9) 0.1761(2) 0.15850(7) 0.0272(4) Uani 1 1 d . . . H62A H 0.2810 0.1395 0.1315 0.033 Uiso 1 1 calc R . . H62B H 0.3022 0.2646 0.1545 0.033 Uiso 1 1 calc R . . C63 C 0.35884(10) 0.1227(2) 0.17388(8) 0.0360(5) Uani 1 1 d . . . H63A H 0.3561 0.0335 0.1760 0.043 Uiso 1 1 calc R . . H63B H 0.3819 0.1410 0.1537 0.043 Uiso 1 1 calc R . . C64 C 0.38805(9) 0.1746(2) 0.21587(8) 0.0362(5) Uani 1 1 d . . . H64A H 0.4245 0.1320 0.2263 0.043 Uiso 1 1 calc R . . H64B H 0.3964 0.2615 0.2128 0.043 Uiso 1 1 calc R . . C65 C 0.35144(9) 0.1614(2) 0.24696(7) 0.0323(5) Uani 1 1 d . . . H65A H 0.3699 0.2037 0.2728 0.039 Uiso 1 1 calc R . . H65B H 0.3483 0.0745 0.2535 0.039 Uiso 1 1 calc R . . C66 C 0.29190(8) 0.2140(2) 0.23047(6) 0.0256(4) Uani 1 1 d . . . H66A H 0.2946 0.3023 0.2258 0.031 Uiso 1 1 calc R . . H66B H 0.2689 0.2018 0.2511 0.031 Uiso 1 1 calc R . . C1S C 0.14015(15) 0.4176(3) 0.42878(11) 0.0670(10) Uani 1 1 d . . . H1S H 0.1244 0.4939 0.4189 0.080 Uiso 1 1 calc R . . C2S C 0.15234(14) 0.3358(4) 0.40192(10) 0.0660(10) Uani 1 1 d . . . H2S H 0.1444 0.3537 0.3732 0.079 Uiso 1 1 calc R . . C3S C 0.17601(15) 0.2278(4) 0.41612(14) 0.0763(12) Uani 1 1 d . . . H3S H 0.1851 0.1702 0.3974 0.092 Uiso 1 1 calc R . . C4S C 0.18677(16) 0.2019(3) 0.45761(15) 0.0789(12) Uani 1 1 d . . . H4S H 0.2034 0.1265 0.4676 0.095 Uiso 1 1 calc R . . C5S C 0.17365(15) 0.2842(3) 0.48443(10) 0.0642(9) Uani 1 1 d . . . H5S H 0.1809 0.2662 0.5131 0.077 Uiso 1 1 calc R . . C6S C 0.15033(15) 0.3916(3) 0.47014(11) 0.0635(9) Uani 1 1 d . . . H6S H 0.1410 0.4492 0.4887 0.076 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 Ru 0.02307(8) 0.01332(7) 0.01688(7) -0.00089(5) 0.00341(6) 0.00160(6) P1 0.0233(2) 0.0177(2) 0.0208(2) -0.00076(18) 0.00108(19) 0.00157(19) P2 0.0206(2) 0.0140(2) 0.0164(2) 0.00039(17) 0.00376(18) 0.00097(17) Si 0.0329(3) 0.0193(3) 0.0170(2) 0.0004(2) 0.0075(2) -0.0004(2) O 0.0613(12) 0.0231(8) 0.0589(12) 0.0012(8) -0.0271(10) 0.0098(8) C1 0.0502(15) 0.0397(13) 0.0307(12) -0.0016(10) 0.0220(11) -0.0035(11) C2 0.0417(13) 0.0125(9) 0.0423(13) -0.0045(9) -0.0080(10) 0.0057(9) C3 0.0299(11) 0.0196(10) 0.0567(15) -0.0102(10) 0.0106(10) 0.0044(9) C4 0.0543(15) 0.0215(10) 0.0387(13) -0.0084(9) 0.0234(11) 0.0021(10) C5 0.0451(13) 0.0178(10) 0.0273(11) -0.0079(8) -0.0001(9) 0.0026(9) C6 0.0315(11) 0.0143(9) 0.0385(12) -0.0041(8) 0.0031(9) -0.0002(8) C7 0.0464(13) 0.0151(9) 0.0298(11) 0.0022(8) 0.0060(10) 0.0011(9) C11 0.0461(13) 0.0181(9) 0.0183(9) -0.0017(8) 0.0012(9) 0.0027(9) C12 0.0398(12) 0.0199(10) 0.0206(10) -0.0020(8) -0.0023(9) 0.0048(9) C13 0.0437(14) 0.0293(12) 0.0328(12) -0.0038(10) -0.0077(10) 0.0079(10) C14 0.0626(18) 0.0333(13) 0.0301(13) -0.0011(10) -0.0171(12) 0.0157(12) C15 0.081(2) 0.0298(13) 0.0222(11) 0.0052(10) -0.0060(12) 0.0091(13) C16 0.0656(17) 0.0251(11) 0.0214(10) 0.0025(9) 0.0055(11) 0.0032(11) C21 0.0281(10) 0.0194(9) 0.0221(9) 0.0007(8) 0.0067(8) -0.0016(8) C22 0.0206(9) 0.0159(8) 0.0217(9) 0.0016(7) 0.0057(7) 0.0015(7) C23 0.0240(9) 0.0199(9) 0.0234(9) -0.0008(8) 0.0056(8) 0.0002(8) C24 0.0285(10) 0.0175(9) 0.0316(11) -0.0026(8) 0.0055(8) -0.0025(8) C25 0.0426(13) 0.0172(10) 0.0357(12) 0.0054(9) 0.0091(10) -0.0062(9) C26 0.0454(13) 0.0253(11) 0.0243(10) 0.0051(8) 0.0084(9) -0.0053(9) C31 0.0248(10) 0.0257(11) 0.0472(14) -0.0090(10) 0.0045(10) -0.0011(8) C32 0.0314(12) 0.0281(12) 0.0514(15) -0.0109(11) -0.0053(11) 0.0011(9) C33 0.0333(14) 0.0522(19) 0.119(3) -0.052(2) 0.0081(17) -0.0085(13) C34 0.085(3) 0.063(2) 0.135(4) -0.057(3) 0.071(3) -0.048(2) C35 0.091(3) 0.0532(19) 0.116(3) -0.043(2) 0.076(3) -0.0402(19) C36 0.0537(16) 0.0282(12) 0.0583(17) -0.0084(11) 0.0313(14) -0.0083(11) C41 0.0239(9) 0.0186(9) 0.0227(9) -0.0005(7) 0.0023(8) 0.0037(7) C42 0.0357(12) 0.0265(11) 0.0439(13) -0.0043(10) 0.0173(10) -0.0024(9) C43 0.0416(13) 0.0308(12) 0.0459(14) -0.0059(11) 0.0229(11) 0.0027(10) C44 0.0335(12) 0.0263(11) 0.0452(14) -0.0070(10) 0.0075(10) 0.0074(9) C45 0.0395(12) 0.0188(10) 0.0350(12) -0.0004(9) 0.0065(10) 0.0041(9) C46 0.0387(12) 0.0184(10) 0.0292(11) 0.0017(8) 0.0051(9) 0.0044(9) C51 0.0217(9) 0.0182(9) 0.0176(8) 0.0013(7) 0.0049(7) 0.0006(7) C52 0.0361(11) 0.0212(10) 0.0241(10) 0.0052(8) 0.0106(9) 0.0041(8) C53 0.0479(14) 0.0283(11) 0.0368(12) 0.0099(10) 0.0212(11) 0.0042(10) C54 0.0466(14) 0.0400(13) 0.0266(11) 0.0072(10) 0.0183(10) 0.0077(11) C55 0.0358(12) 0.0288(11) 0.0274(11) -0.0023(9) 0.0141(9) 0.0026(9) C56 0.0280(10) 0.0207(9) 0.0211(9) -0.0015(7) 0.0071(8) 0.0001(8) C61 0.0213(9) 0.0180(9) 0.0239(9) 0.0005(7) 0.0042(7) 0.0021(7) C62 0.0241(10) 0.0299(11) 0.0293(11) -0.0006(9) 0.0094(8) 0.0020(8) C63 0.0271(11) 0.0386(13) 0.0444(14) -0.0034(11) 0.0124(10) 0.0071(10) C64 0.0207(10) 0.0378(13) 0.0479(14) -0.0026(11) 0.0035(10) 0.0039(9) C65 0.0266(11) 0.0336(12) 0.0325(12) -0.0016(9) -0.0018(9) 0.0035(9) C66 0.0231(10) 0.0271(10) 0.0252(10) -0.0033(8) 0.0030(8) 0.0012(8) C1S 0.062(2) 0.064(2) 0.064(2) 0.0162(18) -0.0067(17) -0.0048(17) C2S 0.0492(18) 0.102(3) 0.0456(17) 0.0049(19) 0.0086(14) -0.0331(19) C3S 0.0483(19) 0.099(3) 0.084(3) -0.039(2) 0.0194(19) -0.012(2) C4S 0.063(2) 0.0482(19) 0.110(3) -0.001(2) -0.011(2) -0.0011(17) C5S 0.066(2) 0.072(2) 0.0468(18) 0.0151(16) -0.0026(15) -0.0152(18) C6S 0.064(2) 0.066(2) 0.058(2) -0.0086(17) 0.0090(16) 0.0042(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru C4 2.217(2) . ? Ru C5 2.257(2) . ? Ru C3 2.279(2) . ? Ru P2 2.3122(5) . ? Ru C6 2.320(2) . ? Ru Si 2.3276(6) . ? Ru P1 2.3469(5) . ? Ru C7 2.418(2) . ? Ru C2 2.582(2) . ? P1 C12 1.851(2) . ? P1 C31 1.872(2) . ? P1 C41 1.919(2) . ? P2 C22 1.8453(19) . ? P2 C61 1.861(2) . ? P2 C51 1.8737(19) . ? Si C1 1.889(2) . ? Si C11 1.894(2) . ? Si C21 1.897(2) . ? O C2 1.249(3) . ? C2 C7 1.438(3) . ? C2 C3 1.453(4) . ? C3 C4 1.405(4) . ? C4 C5 1.405(3) . ? C5 C6 1.408(3) . ? C6 C7 1.392(3) . ? C11 C12 1.394(3) . ? C11 C16 1.405(3) . ? C12 C13 1.401(3) . ? C13 C14 1.394(4) . ? C14 C15 1.374(4) . ? C15 C16 1.385(4) . ? C21 C22 1.404(3) . ? C21 C26 1.405(3) . ? C22 C23 1.404(3) . ? C23 C24 1.390(3) . ? C24 C25 1.387(3) . ? C25 C26 1.382(3) . ? C31 C36 1.535(4) . ? C31 C32 1.544(3) . ? C32 C33 1.525(4) . ? C33 C34 1.503(6) . ? C34 C35 1.519(5) . ? C35 C36 1.528(4) . ? C41 C42 1.530(3) . ? C41 C46 1.535(3) . ? C42 C43 1.536(3) . ? C43 C44 1.520(3) . ? C44 C45 1.514(3) . ? C45 C46 1.530(3) . ? C51 C56 1.534(3) . ? C51 C52 1.540(3) . ? C52 C53 1.531(3) . ? C53 C54 1.523(3) . ? C54 C55 1.516(3) . ? C55 C56 1.531(3) . ? C61 C62 1.536(3) . ? C61 C66 1.536(3) . ? C62 C63 1.531(3) . ? C63 C64 1.523(3) . ? C64 C65 1.520(3) . ? C65 C66 1.534(3) . ? C1S C2S 1.351(5) . ? C1S C6S 1.371(5) . ? C2S C3S 1.358(6) . ? C3S C4S 1.374(6) . ? C4S C5S 1.362(5) . ? C5S C6S 1.350(5) . ? 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 C4 Ru C5 36.59(9) . . ? C4 Ru C3 36.39(9) . . ? C5 Ru C3 64.92(9) . . ? C4 Ru P2 130.84(7) . . ? C5 Ru P2 163.09(6) . . ? C3 Ru P2 98.93(6) . . ? C4 Ru C6 64.06(9) . . ? C5 Ru C6 35.81(8) . . ? C3 Ru C6 73.91(8) . . ? P2 Ru C6 138.04(6) . . ? C4 Ru Si 87.02(6) . . ? C5 Ru Si 104.15(6) . . ? C3 Ru Si 100.52(7) . . ? P2 Ru Si 82.985(19) . . ? C6 Ru Si 138.79(6) . . ? C4 Ru P1 130.86(7) . . ? C5 Ru P1 102.13(6) . . ? C3 Ru P1 166.75(6) . . ? P2 Ru P1 94.214(18) . . ? C6 Ru P1 97.36(6) . . ? Si Ru P1 79.30(2) . . ? C4 Ru C7 74.46(8) . . ? C5 Ru C7 63.21(8) . . ? C3 Ru C7 61.76(9) . . ? P2 Ru C7 105.62(5) . . ? C6 Ru C7 34.09(8) . . ? Si Ru C7 160.94(6) . . ? P1 Ru C7 116.19(6) . . ? C4 Ru C2 62.53(9) . . ? C5 Ru C2 73.42(8) . . ? C3 Ru C2 34.07(9) . . ? P2 Ru C2 90.38(5) . . ? C6 Ru C2 60.24(7) . . ? Si Ru C2 132.39(6) . . ? P1 Ru C2 148.30(6) . . ? C7 Ru C2 33.22(8) . . ? C12 P1 C31 102.73(11) . . ? C12 P1 C41 99.58(9) . . ? C31 P1 C41 104.41(10) . . ? C12 P1 Ru 108.10(7) . . ? C31 P1 Ru 118.57(7) . . ? C41 P1 Ru 120.47(6) . . ? C22 P2 C61 101.14(9) . . ? C22 P2 C51 111.11(8) . . ? C61 P2 C51 106.38(9) . . ? C22 P2 Ru 112.03(6) . . ? C61 P2 Ru 115.21(6) . . ? C51 P2 Ru 110.53(6) . . ? C1 Si C11 106.30(11) . . ? C1 Si C21 105.44(10) . . ? C11 Si C21 105.84(9) . . ? C1 Si Ru 122.52(8) . . ? C11 Si Ru 107.01(7) . . ? C21 Si Ru 108.64(6) . . ? O C2 C7 123.9(3) . . ? O C2 C3 122.8(2) . . ? C7 C2 C3 113.2(2) . . ? O C2 Ru 138.57(16) . . ? C7 C2 Ru 67.10(11) . . ? C3 C2 Ru 61.45(11) . . ? C4 C3 C2 122.8(2) . . ? C4 C3 Ru 69.40(13) . . ? C2 C3 Ru 84.48(14) . . ? C5 C4 C3 120.1(2) . . ? C5 C4 Ru 73.26(13) . . ? C3 C4 Ru 74.21(13) . . ? C4 C5 C6 117.7(2) . . ? C4 C5 Ru 70.15(12) . . ? C6 C5 Ru 74.55(12) . . ? C7 C6 C5 122.4(2) . . ? C7 C6 Ru 76.80(12) . . ? C5 C6 Ru 69.64(12) . . ? C6 C7 C2 121.6(2) . . ? C6 C7 Ru 69.12(12) . . ? C2 C7 Ru 79.68(13) . . ? C12 C11 C16 118.2(2) . . ? C12 C11 Si 115.74(15) . . ? C16 C11 Si 126.0(2) . . ? C11 C12 C13 120.9(2) . . ? C11 C12 P1 114.47(16) . . ? C13 C12 P1 124.34(19) . . ? C14 C13 C12 119.4(3) . . ? C15 C14 C13 120.2(2) . . ? C14 C15 C16 120.3(2) . . ? C15 C16 C11 120.9(3) . . ? C22 C21 C26 118.16(18) . . ? C22 C21 Si 118.42(14) . . ? C26 C21 Si 123.40(16) . . ? C23 C22 C21 120.02(18) . . ? C23 C22 P2 125.26(15) . . ? C21 C22 P2 114.43(14) . . ? C24 C23 C22 120.25(18) . . ? C25 C24 C23 120.10(19) . . ? C26 C25 C24 119.76(19) . . ? C25 C26 C21 121.6(2) . . ? C36 C31 C32 109.8(2) . . ? C36 C31 P1 112.90(17) . . ? C32 C31 P1 113.32(17) . . ? C33 C32 C31 110.8(2) . . ? C34 C33 C32 111.8(3) . . ? C33 C34 C35 110.6(3) . . ? C34 C35 C36 111.9(3) . . ? C35 C36 C31 112.4(3) . . ? C42 C41 C46 108.55(17) . . ? C42 C41 P1 117.36(15) . . ? C46 C41 P1 113.72(14) . . ? C41 C42 C43 112.17(18) . . ? C44 C43 C42 112.4(2) . . ? C45 C44 C43 110.08(18) . . ? C44 C45 C46 110.91(19) . . ? C45 C46 C41 111.45(17) . . ? C56 C51 C52 110.82(16) . . ? C56 C51 P2 120.02(13) . . ? C52 C51 P2 110.94(13) . . ? C53 C52 C51 110.64(17) . . ? C54 C53 C52 111.41(19) . . ? C55 C54 C53 110.97(18) . . ? C54 C55 C56 111.56(18) . . ? C55 C56 C51 110.47(17) . . ? C62 C61 C66 107.65(16) . . ? C62 C61 P2 111.03(14) . . ? C66 C61 P2 117.30(14) . . ? C63 C62 C61 110.42(18) . . ? C64 C63 C62 111.24(19) . . ? C65 C64 C63 111.64(19) . . ? C64 C65 C66 111.76(19) . . ? C65 C66 C61 109.96(17) . . ? C2S C1S C6S 120.6(4) . . ? C1S C2S C3S 119.7(3) . . ? C2S C3S C4S 119.8(4) . . ? C5S C4S C3S 120.1(4) . . ? C6S C5S C4S 119.8(3) . . ? C5S C6S C1S 120.0(4) . . ? 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 C4 Ru P1 C12 -42.95(11) . . . . ? C5 Ru P1 C12 -68.80(10) . . . . ? C3 Ru P1 C12 -56.9(3) . . . . ? P2 Ru P1 C12 115.59(7) . . . . ? C6 Ru P1 C12 -104.83(9) . . . . ? Si Ru P1 C12 33.55(7) . . . . ? C7 Ru P1 C12 -134.71(9) . . . . ? C2 Ru P1 C12 -146.82(12) . . . . ? C4 Ru P1 C31 73.28(12) . . . . ? C5 Ru P1 C31 47.43(11) . . . . ? C3 Ru P1 C31 59.3(3) . . . . ? P2 Ru P1 C31 -128.18(9) . . . . ? C6 Ru P1 C31 11.40(11) . . . . ? Si Ru P1 C31 149.78(9) . . . . ? C7 Ru P1 C31 -18.48(11) . . . . ? C2 Ru P1 C31 -30.60(14) . . . . ? C4 Ru P1 C41 -156.25(11) . . . . ? C5 Ru P1 C41 177.90(10) . . . . ? C3 Ru P1 C41 -170.2(3) . . . . ? P2 Ru P1 C41 2.29(8) . . . . ? C6 Ru P1 C41 141.87(9) . . . . ? Si Ru P1 C41 -79.75(8) . . . . ? C7 Ru P1 C41 111.99(9) . . . . ? C2 Ru P1 C41 99.88(12) . . . . ? C4 Ru P2 C22 96.90(11) . . . . ? C5 Ru P2 C22 133.2(2) . . . . ? C3 Ru P2 C22 116.62(9) . . . . ? C6 Ru P2 C22 -167.56(10) . . . . ? Si Ru P2 C22 17.02(7) . . . . ? P1 Ru P2 C22 -61.65(7) . . . . ? C7 Ru P2 C22 179.65(9) . . . . ? C2 Ru P2 C22 149.74(9) . . . . ? C4 Ru P2 C61 -17.99(11) . . . . ? C5 Ru P2 C61 18.4(2) . . . . ? C3 Ru P2 C61 1.73(10) . . . . ? C6 Ru P2 C61 77.55(11) . . . . ? Si Ru P2 C61 -97.87(7) . . . . ? P1 Ru P2 C61 -176.54(7) . . . . ? C7 Ru P2 C61 64.77(9) . . . . ? C2 Ru P2 C61 34.85(9) . . . . ? C4 Ru P2 C51 -138.60(11) . . . . ? C5 Ru P2 C51 -102.3(2) . . . . ? C3 Ru P2 C51 -118.88(9) . . . . ? C6 Ru P2 C51 -43.06(11) . . . . ? Si Ru P2 C51 141.52(7) . . . . ? P1 Ru P2 C51 62.85(7) . . . . ? C7 Ru P2 C51 -55.85(9) . . . . ? C2 Ru P2 C51 -85.76(9) . . . . ? C4 Ru Si C1 -22.43(12) . . . . ? C5 Ru Si C1 -55.05(12) . . . . ? C3 Ru Si C1 11.51(12) . . . . ? P2 Ru Si C1 109.34(10) . . . . ? C6 Ru Si C1 -66.02(13) . . . . ? P1 Ru Si C1 -155.00(10) . . . . ? C7 Ru Si C1 -9.0(2) . . . . ? C2 Ru Si C1 25.26(12) . . . . ? C4 Ru Si C11 100.46(10) . . . . ? C5 Ru Si C11 67.84(9) . . . . ? C3 Ru Si C11 134.40(9) . . . . ? P2 Ru Si C11 -127.77(7) . . . . ? C6 Ru Si C11 56.87(11) . . . . ? P1 Ru Si C11 -32.11(7) . . . . ? C7 Ru Si C11 113.89(19) . . . . ? C2 Ru Si C11 148.15(10) . . . . ? C4 Ru Si C21 -145.69(10) . . . . ? C5 Ru Si C21 -178.30(9) . . . . ? C3 Ru Si C21 -111.74(9) . . . . ? P2 Ru Si C21 -13.91(7) . . . . ? C6 Ru Si C21 170.73(11) . . . . ? P1 Ru Si C21 81.74(7) . . . . ? C7 Ru Si C21 -132.25(18) . . . . ? C2 Ru Si C21 -97.99(10) . . . . ? C4 Ru C2 O 140.1(3) . . . . ? C5 Ru C2 O 177.9(3) . . . . ? C3 Ru C2 O 108.4(4) . . . . ? P2 Ru C2 O 2.9(3) . . . . ? C6 Ru C2 O -145.6(4) . . . . ? Si Ru C2 O 83.7(3) . . . . ? P1 Ru C2 O -95.8(3) . . . . ? C7 Ru C2 O -115.9(4) . . . . ? C4 Ru C2 C7 -104.04(15) . . . . ? C5 Ru C2 C7 -66.18(14) . . . . ? C3 Ru C2 C7 -135.7(2) . . . . ? P2 Ru C2 C7 118.77(13) . . . . ? C6 Ru C2 C7 -29.74(13) . . . . ? Si Ru C2 C7 -160.40(11) . . . . ? P1 Ru C2 C7 20.10(19) . . . . ? C4 Ru C2 C3 31.70(14) . . . . ? C5 Ru C2 C3 69.56(14) . . . . ? P2 Ru C2 C3 -105.49(13) . . . . ? C6 Ru C2 C3 106.00(15) . . . . ? Si Ru C2 C3 -24.65(16) . . . . ? P1 Ru C2 C3 155.84(12) . . . . ? C7 Ru C2 C3 135.7(2) . . . . ? O C2 C3 C4 167.2(2) . . . . ? C7 C2 C3 C4 -16.7(3) . . . . ? Ru C2 C3 C4 -61.11(19) . . . . ? O C2 C3 Ru -131.7(2) . . . . ? C7 C2 C3 Ru 44.37(17) . . . . ? C5 Ru C3 C4 30.76(14) . . . . ? P2 Ru C3 C4 -154.51(13) . . . . ? C6 Ru C3 C4 67.92(14) . . . . ? Si Ru C3 C4 -70.06(14) . . . . ? P1 Ru C3 C4 17.9(4) . . . . ? C7 Ru C3 C4 102.48(15) . . . . ? C2 Ru C3 C4 128.2(2) . . . . ? C4 Ru C3 C2 -128.2(2) . . . . ? C5 Ru C3 C2 -97.45(15) . . . . ? P2 Ru C3 C2 77.28(13) . . . . ? C6 Ru C3 C2 -60.28(13) . . . . ? Si Ru C3 C2 161.74(12) . . . . ? P1 Ru C3 C2 -110.3(3) . . . . ? C7 Ru C3 C2 -25.72(12) . . . . ? C2 C3 C4 C5 9.3(3) . . . . ? Ru C3 C4 C5 -59.34(18) . . . . ? C2 C3 C4 Ru 68.60(19) . . . . ? C3 Ru C4 C5 129.0(2) . . . . ? P2 Ru C4 C5 163.19(11) . . . . ? C6 Ru C4 C5 30.92(13) . . . . ? Si Ru C4 C5 -118.74(13) . . . . ? P1 Ru C4 C5 -45.65(16) . . . . ? C7 Ru C4 C5 65.77(14) . . . . ? C2 Ru C4 C5 99.26(15) . . . . ? C5 Ru C4 C3 -129.0(2) . . . . ? P2 Ru C4 C3 34.18(17) . . . . ? C6 Ru C4 C3 -98.08(15) . . . . ? Si Ru C4 C3 112.26(14) . . . . ? P1 Ru C4 C3 -174.65(11) . . . . ? C7 Ru C4 C3 -63.23(14) . . . . ? C2 Ru C4 C3 -29.75(13) . . . . ? C3 C4 C5 C6 0.5(3) . . . . ? Ru C4 C5 C6 -59.35(17) . . . . ? C3 C4 C5 Ru 59.81(18) . . . . ? C3 Ru C5 C4 -30.60(14) . . . . ? P2 Ru C5 C4 -48.8(3) . . . . ? C6 Ru C5 C4 -127.8(2) . . . . ? Si Ru C5 C4 64.56(14) . . . . ? P1 Ru C5 C4 146.42(13) . . . . ? C7 Ru C5 C4 -100.18(16) . . . . ? C2 Ru C5 C4 -66.02(15) . . . . ? C4 Ru C5 C6 127.8(2) . . . . ? C3 Ru C5 C6 97.22(15) . . . . ? P2 Ru C5 C6 79.0(3) . . . . ? Si Ru C5 C6 -167.62(12) . . . . ? P1 Ru C5 C6 -85.76(13) . . . . ? C7 Ru C5 C6 27.64(13) . . . . ? C2 Ru C5 C6 61.80(14) . . . . ? C4 C5 C6 C7 -1.3(3) . . . . ? Ru C5 C6 C7 -58.42(19) . . . . ? C4 C5 C6 Ru 57.09(17) . . . . ? C4 Ru C6 C7 100.78(16) . . . . ? C5 Ru C6 C7 132.4(2) . . . . ? C3 Ru C6 C7 63.10(15) . . . . ? P2 Ru C6 C7 -22.36(18) . . . . ? Si Ru C6 C7 150.74(11) . . . . ? P1 Ru C6 C7 -127.10(13) . . . . ? C2 Ru C6 C7 29.01(14) . . . . ? C4 Ru C6 C5 -31.57(14) . . . . ? C3 Ru C6 C5 -69.26(14) . . . . ? P2 Ru C6 C5 -154.71(11) . . . . ? Si Ru C6 C5 18.39(17) . . . . ? P1 Ru C6 C5 100.54(13) . . . . ? C7 Ru C6 C5 -132.4(2) . . . . ? C2 Ru C6 C5 -103.34(15) . . . . ? C5 C6 C7 C2 -7.5(3) . . . . ? Ru C6 C7 C2 -62.60(18) . . . . ? C5 C6 C7 Ru 55.12(18) . . . . ? O C2 C7 C6 -168.4(2) . . . . ? C3 C2 C7 C6 15.7(3) . . . . ? Ru C2 C7 C6 57.47(18) . . . . ? O C2 C7 Ru 134.2(2) . . . . ? C3 C2 C7 Ru -41.82(16) . . . . ? C4 Ru C7 C6 -66.48(15) . . . . ? C5 Ru C7 C6 -28.97(14) . . . . ? C3 Ru C7 C6 -103.44(16) . . . . ? P2 Ru C7 C6 164.69(12) . . . . ? Si Ru C7 C6 -80.4(2) . . . . ? P1 Ru C7 C6 61.83(14) . . . . ? C2 Ru C7 C6 -129.8(2) . . . . ? C4 Ru C7 C2 63.30(15) . . . . ? C5 Ru C7 C2 100.82(15) . . . . ? C3 Ru C7 C2 26.35(13) . . . . ? P2 Ru C7 C2 -65.53(13) . . . . ? C6 Ru C7 C2 129.8(2) . . . . ? Si Ru C7 C2 49.4(2) . . . . ? P1 Ru C7 C2 -168.39(12) . . . . ? C1 Si C11 C12 158.87(16) . . . . ? C21 Si C11 C12 -89.34(17) . . . . ? Ru Si C11 C12 26.40(17) . . . . ? C1 Si C11 C16 -24.5(2) . . . . ? C21 Si C11 C16 87.2(2) . . . . ? Ru Si C11 C16 -157.02(17) . . . . ? C16 C11 C12 C13 -1.5(3) . . . . ? Si C11 C12 C13 175.34(17) . . . . ? C16 C11 C12 P1 -175.52(16) . . . . ? Si C11 C12 P1 1.4(2) . . . . ? C31 P1 C12 C11 -154.63(16) . . . . ? C41 P1 C12 C11 98.10(16) . . . . ? Ru P1 C12 C11 -28.50(17) . . . . ? C31 P1 C12 C13 31.6(2) . . . . ? C41 P1 C12 C13 -75.6(2) . . . . ? Ru P1 C12 C13 157.75(17) . . . . ? C11 C12 C13 C14 1.9(3) . . . . ? P1 C12 C13 C14 175.31(18) . . . . ? C12 C13 C14 C15 -0.8(4) . . . . ? C13 C14 C15 C16 -0.7(4) . . . . ? C14 C15 C16 C11 1.1(4) . . . . ? C12 C11 C16 C15 0.0(3) . . . . ? Si C11 C16 C15 -176.50(18) . . . . ? C1 Si C21 C22 -124.46(17) . . . . ? C11 Si C21 C22 123.15(17) . . . . ? Ru Si C21 C22 8.53(18) . . . . ? C1 Si C21 C26 57.0(2) . . . . ? C11 Si C21 C26 -55.4(2) . . . . ? Ru Si C21 C26 -170.01(17) . . . . ? C26 C21 C22 C23 -1.9(3) . . . . ? Si C21 C22 C23 179.45(15) . . . . ? C26 C21 C22 P2 -176.17(16) . . . . ? Si C21 C22 P2 5.2(2) . . . . ? C61 P2 C22 C23 -67.78(18) . . . . ? C51 P2 C22 C23 44.82(19) . . . . ? Ru P2 C22 C23 168.99(15) . . . . ? C61 P2 C22 C21 106.10(16) . . . . ? C51 P2 C22 C21 -141.30(15) . . . . ? Ru P2 C22 C21 -17.13(16) . . . . ? C21 C22 C23 C24 3.5(3) . . . . ? P2 C22 C23 C24 177.07(15) . . . . ? C22 C23 C24 C25 -2.2(3) . . . . ? C23 C24 C25 C26 -0.6(3) . . . . ? C24 C25 C26 C21 2.2(4) . . . . ? C22 C21 C26 C25 -0.9(3) . . . . ? Si C21 C26 C25 177.62(18) . . . . ? C12 P1 C31 C36 174.32(16) . . . . ? C41 P1 C31 C36 -82.13(17) . . . . ? Ru P1 C31 C36 55.26(18) . . . . ? C12 P1 C31 C32 48.64(19) . . . . ? C41 P1 C31 C32 152.19(16) . . . . ? Ru P1 C31 C32 -70.42(19) . . . . ? C36 C31 C32 C33 54.9(3) . . . . ? P1 C31 C32 C33 -177.8(2) . . . . ? C31 C32 C33 C34 -58.0(3) . . . . ? C32 C33 C34 C35 57.3(4) . . . . ? C33 C34 C35 C36 -54.8(5) . . . . ? C34 C35 C36 C31 53.9(4) . . . . ? C32 C31 C36 C35 -53.4(3) . . . . ? P1 C31 C36 C35 179.04(18) . . . . ? C12 P1 C41 C42 121.60(17) . . . . ? C31 P1 C41 C42 15.69(19) . . . . ? Ru P1 C41 C42 -120.69(15) . . . . ? C12 P1 C41 C46 -6.61(17) . . . . ? C31 P1 C41 C46 -112.52(16) . . . . ? Ru P1 C41 C46 111.10(14) . . . . ? C46 C41 C42 C43 -54.7(3) . . . . ? P1 C41 C42 C43 174.70(16) . . . . ? C41 C42 C43 C44 54.5(3) . . . . ? C42 C43 C44 C45 -54.3(3) . . . . ? C43 C44 C45 C46 56.6(3) . . . . ? C44 C45 C46 C41 -59.7(2) . . . . ? C42 C41 C46 C45 57.4(2) . . . . ? P1 C41 C46 C45 -169.95(15) . . . . ? C22 P2 C51 C56 -25.22(18) . . . . ? C61 P2 C51 C56 84.01(16) . . . . ? Ru P2 C51 C56 -150.24(13) . . . . ? C22 P2 C51 C52 -156.57(14) . . . . ? C61 P2 C51 C52 -47.34(16) . . . . ? Ru P2 C51 C52 78.41(14) . . . . ? C56 C51 C52 C53 55.9(2) . . . . ? P2 C51 C52 C53 -168.19(16) . . . . ? C51 C52 C53 C54 -55.8(3) . . . . ? C52 C53 C54 C55 56.1(3) . . . . ? C53 C54 C55 C56 -56.4(3) . . . . ? C54 C55 C56 C51 56.5(2) . . . . ? C52 C51 C56 C55 -56.0(2) . . . . ? P2 C51 C56 C55 172.60(14) . . . . ? C22 P2 C61 C62 -53.38(15) . . . . ? C51 P2 C61 C62 -169.52(14) . . . . ? Ru P2 C61 C62 67.63(15) . . . . ? C22 P2 C61 C66 70.95(16) . . . . ? C51 P2 C61 C66 -45.19(17) . . . . ? Ru P2 C61 C66 -168.04(13) . . . . ? C66 C61 C62 C63 61.5(2) . . . . ? P2 C61 C62 C63 -168.89(15) . . . . ? C61 C62 C63 C64 -57.9(3) . . . . ? C62 C63 C64 C65 52.8(3) . . . . ? C63 C64 C65 C66 -53.0(3) . . . . ? C64 C65 C66 C61 57.7(2) . . . . ? C62 C61 C66 C65 -61.0(2) . . . . ? P2 C61 C66 C65 172.96(15) . . . . ? C6S C1S C2S C3S -1.4(5) . . . . ? C1S C2S C3S C4S 0.8(5) . . . . ? C2S C3S C4S C5S 0.1(6) . . . . ? C3S C4S C5S C6S -0.4(6) . . . . ? C4S C5S C6S C1S -0.3(6) . . . . ? C2S C1S C6S C5S 1.2(6) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.63 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.352 _refine_diff_density_min -0.439 _refine_diff_density_rms 0.056 #===END data_dal1096 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H64 B N P2 Ru Si' _chemical_formula_sum 'C39 H64 B N P2 Ru Si' _chemical_formula_weight 748.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 '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 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.8401(5) _cell_length_b 14.1034(4) _cell_length_c 17.5564(5) _cell_angle_alpha 90.00 _cell_angle_beta 93.3341(4) _cell_angle_gamma 90.00 _cell_volume 3915.4(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9999 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.42 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.270 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1592 _exptl_absorpt_coefficient_mu 0.540 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.8737 _exptl_absorpt_correction_T_max 0.9287 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 34171 _diffrn_reflns_av_R_equivalents 0.0290 _diffrn_reflns_av_sigmaI/netI 0.0229 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 27.52 _reflns_number_total 9002 _reflns_number_gt 7713 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'DIRDIF-2008 (Beurskens et al., 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0294P)^2^+1.4766P] 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 9002 _refine_ls_number_parameters 420 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0327 _refine_ls_R_factor_gt 0.0249 _refine_ls_wR_factor_ref 0.0635 _refine_ls_wR_factor_gt 0.0598 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 Ru Ru 0.040671(8) 0.170967(9) 0.234438(7) 0.02067(4) Uani 1 1 d . . . H1 H 0.0122(12) 0.1477(13) 0.1488(11) 0.032(5) Uiso 1 1 d . . . P1 P -0.01588(3) 0.31614(3) 0.19741(2) 0.02136(9) Uani 1 1 d . . . P2 P 0.05501(3) 0.00948(3) 0.22701(2) 0.02097(9) Uani 1 1 d . . . Si Si -0.10083(3) 0.13297(3) 0.24856(3) 0.02148(9) Uani 1 1 d . . . N N 0.21708(10) 0.17777(11) 0.35336(9) 0.0341(3) Uani 1 1 d . . . C1 C -0.14903(12) 0.13171(13) 0.34478(10) 0.0309(4) Uani 1 1 d . . . H1A H -0.1417 0.1941 0.3689 0.037 Uiso 1 1 calc R . . H1B H -0.1209 0.0834 0.3774 0.037 Uiso 1 1 calc R . . H1C H -0.2095 0.1170 0.3379 0.037 Uiso 1 1 calc R . . C2 C 0.20969(15) 0.17238(16) 0.43548(12) 0.0477(5) Uani 1 1 d . . . H2A H 0.2290 0.1100 0.4540 0.057 Uiso 1 1 calc R . . H2B H 0.1505 0.1815 0.4471 0.057 Uiso 1 1 calc R . . H2C H 0.2446 0.2219 0.4606 0.057 Uiso 1 1 calc R . . C3 C 0.30320(12) 0.16761(15) 0.33030(14) 0.0445(5) Uani 1 1 d . . . H3A H 0.3256 0.1058 0.3471 0.053 Uiso 1 1 calc R . . H3B H 0.3385 0.2181 0.3536 0.053 Uiso 1 1 calc R . . H3C H 0.3037 0.1720 0.2746 0.053 Uiso 1 1 calc R . . C11 C -0.16992(10) 0.22376(11) 0.19422(9) 0.0232(3) Uani 1 1 d . . . C12 C -0.13028(10) 0.30821(11) 0.17324(9) 0.0226(3) Uani 1 1 d . . . C13 C -0.17738(11) 0.38095(12) 0.13719(10) 0.0276(4) Uani 1 1 d . . . H13 H -0.1499 0.4376 0.1229 0.033 Uiso 1 1 calc R . . C14 C -0.26352(11) 0.37124(13) 0.12214(10) 0.0319(4) Uani 1 1 d . . . H14 H -0.2951 0.4210 0.0976 0.038 Uiso 1 1 calc R . . C15 C -0.30380(12) 0.28881(14) 0.14289(11) 0.0353(4) Uani 1 1 d . . . H15 H -0.3630 0.2819 0.1327 0.042 Uiso 1 1 calc R . . C16 C -0.25738(11) 0.21659(13) 0.17850(11) 0.0322(4) Uani 1 1 d . . . H16 H -0.2857 0.1605 0.1927 0.039 Uiso 1 1 calc R . . C21 C -0.11987(10) 0.00800(11) 0.21035(9) 0.0230(3) Uani 1 1 d . . . C22 C -0.04721(10) -0.04715(11) 0.20116(9) 0.0232(3) Uani 1 1 d . . . C23 C -0.05484(11) -0.14037(12) 0.17472(10) 0.0300(4) Uani 1 1 d . . . H23 H -0.0054 -0.1768 0.1679 0.036 Uiso 1 1 calc R . . C24 C -0.13345(12) -0.17993(13) 0.15841(11) 0.0357(4) Uani 1 1 d . . . H24 H -0.1381 -0.2436 0.1409 0.043 Uiso 1 1 calc R . . C25 C -0.20547(12) -0.12680(13) 0.16757(12) 0.0361(4) Uani 1 1 d . . . H25 H -0.2597 -0.1537 0.1561 0.043 Uiso 1 1 calc R . . C26 C -0.19853(11) -0.03449(12) 0.19350(10) 0.0302(4) Uani 1 1 d . . . H26 H -0.2485 0.0011 0.2001 0.036 Uiso 1 1 calc R . . C31 C -0.00386(11) 0.41392(11) 0.26908(9) 0.0235(3) Uani 1 1 d . . . H31 H 0.0580 0.4187 0.2834 0.028 Uiso 1 1 calc R . . C32 C -0.04616(11) 0.38541(12) 0.34188(10) 0.0284(4) Uani 1 1 d . . . H32A H -0.1079 0.3799 0.3305 0.034 Uiso 1 1 calc R . . H32B H -0.0248 0.3224 0.3588 0.034 Uiso 1 1 calc R . . C33 C -0.02947(12) 0.45685(13) 0.40641(10) 0.0312(4) Uani 1 1 d . . . H33A H -0.0618 0.4381 0.4506 0.037 Uiso 1 1 calc R . . H33B H 0.0314 0.4559 0.4228 0.037 Uiso 1 1 calc R . . C34 C -0.05470(13) 0.55669(13) 0.38178(11) 0.0379(4) Uani 1 1 d . . . H34A H -0.1170 0.5601 0.3735 0.045 Uiso 1 1 calc R . . H34B H -0.0373 0.6018 0.4230 0.045 Uiso 1 1 calc R . . C35 C -0.01405(14) 0.58532(13) 0.30895(11) 0.0382(4) Uani 1 1 d . . . H35A H 0.0479 0.5905 0.3193 0.046 Uiso 1 1 calc R . . H35B H -0.0356 0.6484 0.2925 0.046 Uiso 1 1 calc R . . C36 C -0.03261(12) 0.51375(12) 0.24478(10) 0.0326(4) Uani 1 1 d . . . H36A H -0.0029 0.5332 0.1992 0.039 Uiso 1 1 calc R . . H36B H -0.0941 0.5131 0.2309 0.039 Uiso 1 1 calc R . . C41 C 0.02401(11) 0.37017(11) 0.11011(9) 0.0250(3) Uani 1 1 d . . . H41 H -0.0068 0.4314 0.1009 0.030 Uiso 1 1 calc R . . C42 C 0.11857(11) 0.39293(13) 0.12058(11) 0.0312(4) Uani 1 1 d . . . H42A H 0.1282 0.4377 0.1636 0.037 Uiso 1 1 calc R . . H42B H 0.1503 0.3340 0.1334 0.037 Uiso 1 1 calc R . . C43 C 0.15167(12) 0.43652(13) 0.04832(11) 0.0331(4) Uani 1 1 d . . . H43A H 0.1246 0.4990 0.0389 0.040 Uiso 1 1 calc R . . H43B H 0.2134 0.4466 0.0558 0.040 Uiso 1 1 calc R . . C44 C 0.13344(12) 0.37298(13) -0.02056(11) 0.0352(4) Uani 1 1 d . . . H44A H 0.1648 0.3126 -0.0133 0.042 Uiso 1 1 calc R . . H44B H 0.1531 0.4044 -0.0668 0.042 Uiso 1 1 calc R . . C45 C 0.03924(12) 0.35243(13) -0.03151(10) 0.0326(4) Uani 1 1 d . . . H45A H 0.0289 0.3092 -0.0755 0.039 Uiso 1 1 calc R . . H45B H 0.0084 0.4123 -0.0430 0.039 Uiso 1 1 calc R . . C46 C 0.00567(12) 0.30714(12) 0.03987(10) 0.0293(4) Uani 1 1 d . . . H46A H 0.0326 0.2445 0.0486 0.035 Uiso 1 1 calc R . . H46B H -0.0561 0.2973 0.0320 0.035 Uiso 1 1 calc R . . C51 C 0.12381(10) -0.03566(12) 0.15304(9) 0.0253(3) Uani 1 1 d . . . H51 H 0.1233 -0.1064 0.1562 0.030 Uiso 1 1 calc R . . C52 C 0.21575(11) -0.00359(14) 0.16719(11) 0.0350(4) Uani 1 1 d . . . H52A H 0.2186 0.0665 0.1648 0.042 Uiso 1 1 calc R . . H52B H 0.2370 -0.0237 0.2188 0.042 Uiso 1 1 calc R . . C53 C 0.27158(12) -0.04626(17) 0.10767(12) 0.0453(5) Uani 1 1 d . . . H53A H 0.3299 -0.0216 0.1162 0.054 Uiso 1 1 calc R . . H53B H 0.2736 -0.1160 0.1140 0.054 Uiso 1 1 calc R . . C54 C 0.23856(14) -0.0225(2) 0.02681(13) 0.0547(6) Uani 1 1 d . . . H54A H 0.2433 0.0467 0.0184 0.066 Uiso 1 1 calc R . . H54B H 0.2736 -0.0550 -0.0100 0.066 Uiso 1 1 calc R . . C55 C 0.14685(13) -0.05262(18) 0.01286(11) 0.0486(6) Uani 1 1 d . . . H55A H 0.1430 -0.1226 0.0155 0.058 Uiso 1 1 calc R . . H55B H 0.1260 -0.0326 -0.0389 0.058 Uiso 1 1 calc R . . C56 C 0.09143(12) -0.00868(15) 0.07179(10) 0.0361(4) Uani 1 1 d . . . H56A H 0.0325 -0.0311 0.0626 0.043 Uiso 1 1 calc R . . H56B H 0.0916 0.0612 0.0664 0.043 Uiso 1 1 calc R . . C61 C 0.09406(11) -0.05700(11) 0.31448(9) 0.0242(3) Uani 1 1 d . . . H61 H 0.1473 -0.0248 0.3338 0.029 Uiso 1 1 calc R . . C62 C 0.03100(12) -0.04559(13) 0.37670(10) 0.0335(4) Uani 1 1 d . . . H62A H 0.0220 0.0228 0.3861 0.040 Uiso 1 1 calc R . . H62B H -0.0240 -0.0734 0.3586 0.040 Uiso 1 1 calc R . . C63 C 0.06128(15) -0.09336(14) 0.45152(11) 0.0424(5) Uani 1 1 d . . . H63A H 0.1127 -0.0607 0.4729 0.051 Uiso 1 1 calc R . . H63B H 0.0170 -0.0875 0.4888 0.051 Uiso 1 1 calc R . . C64 C 0.08098(14) -0.19789(14) 0.43947(11) 0.0411(5) Uani 1 1 d . . . H64A H 0.1031 -0.2262 0.4882 0.049 Uiso 1 1 calc R . . H64B H 0.0285 -0.2319 0.4227 0.049 Uiso 1 1 calc R . . C65 C 0.14568(13) -0.20901(13) 0.37995(11) 0.0360(4) Uani 1 1 d . . . H65A H 0.1557 -0.2773 0.3711 0.043 Uiso 1 1 calc R . . H65B H 0.1998 -0.1803 0.3992 0.043 Uiso 1 1 calc R . . C66 C 0.11635(13) -0.16171(12) 0.30439(11) 0.0327(4) Uani 1 1 d . . . H66A H 0.1618 -0.1670 0.2682 0.039 Uiso 1 1 calc R . . H66B H 0.0661 -0.1957 0.2821 0.039 Uiso 1 1 calc R . . B B 0.14734(13) 0.18592(13) 0.30233(12) 0.0279(4) Uani 1 1 d . . . H1BA H 0.0793(12) 0.1966(13) 0.3291(11) 0.035(5) Uiso 1 1 d . . . H1BB H 0.1552(12) 0.2011(14) 0.2363(11) 0.037(5) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.02021(7) 0.01987(7) 0.02179(7) 0.00122(5) 0.00005(5) 0.00032(5) P1 0.0222(2) 0.02002(19) 0.0219(2) 0.00037(15) 0.00128(16) -0.00016(15) P2 0.0204(2) 0.02174(19) 0.0207(2) -0.00032(16) 0.00069(16) 0.00123(15) Si 0.0211(2) 0.0209(2) 0.0226(2) 0.00128(17) 0.00234(17) 0.00077(17) N 0.0338(8) 0.0323(8) 0.0351(9) 0.0036(7) -0.0080(7) -0.0027(6) C1 0.0345(10) 0.0321(9) 0.0269(9) 0.0025(7) 0.0076(7) 0.0035(8) C2 0.0557(14) 0.0486(12) 0.0367(11) 0.0023(9) -0.0140(10) 0.0000(10) C3 0.0290(10) 0.0428(11) 0.0601(14) 0.0144(10) -0.0104(9) -0.0047(8) C11 0.0233(8) 0.0231(8) 0.0232(8) -0.0010(6) 0.0014(6) 0.0022(6) C12 0.0237(8) 0.0245(8) 0.0195(8) -0.0016(6) 0.0003(6) 0.0011(6) C13 0.0318(9) 0.0248(8) 0.0260(9) 0.0005(7) -0.0005(7) 0.0016(7) C14 0.0330(10) 0.0317(9) 0.0302(9) 0.0002(7) -0.0058(8) 0.0083(8) C15 0.0241(9) 0.0376(10) 0.0433(11) -0.0012(8) -0.0055(8) 0.0028(8) C16 0.0259(9) 0.0291(9) 0.0413(10) 0.0001(8) 0.0003(8) -0.0018(7) C21 0.0245(8) 0.0237(8) 0.0210(8) 0.0015(6) 0.0033(6) -0.0007(6) C22 0.0236(8) 0.0254(8) 0.0206(8) -0.0013(6) 0.0020(6) -0.0011(6) C23 0.0269(9) 0.0293(8) 0.0339(10) -0.0081(7) 0.0035(7) 0.0021(7) C24 0.0338(10) 0.0304(9) 0.0433(11) -0.0145(8) 0.0056(8) -0.0062(8) C25 0.0255(9) 0.0354(10) 0.0476(12) -0.0092(9) 0.0040(8) -0.0078(8) C26 0.0232(8) 0.0310(9) 0.0370(10) -0.0010(7) 0.0052(7) -0.0003(7) C31 0.0226(8) 0.0236(8) 0.0242(8) -0.0017(6) 0.0001(6) -0.0006(6) C32 0.0307(9) 0.0280(8) 0.0268(9) -0.0029(7) 0.0046(7) -0.0019(7) C33 0.0326(9) 0.0363(9) 0.0248(9) -0.0043(7) 0.0029(7) 0.0003(8) C34 0.0455(11) 0.0343(10) 0.0333(10) -0.0107(8) -0.0020(9) 0.0063(9) C35 0.0492(12) 0.0245(9) 0.0404(11) -0.0057(8) -0.0014(9) -0.0003(8) C36 0.0441(11) 0.0238(8) 0.0297(9) -0.0010(7) 0.0009(8) -0.0001(7) C41 0.0286(9) 0.0212(7) 0.0254(9) 0.0019(6) 0.0044(7) -0.0001(6) C42 0.0290(9) 0.0317(9) 0.0331(10) 0.0029(7) 0.0042(8) -0.0029(7) C43 0.0318(10) 0.0285(9) 0.0398(11) 0.0035(8) 0.0096(8) -0.0012(7) C44 0.0413(11) 0.0306(9) 0.0353(10) 0.0055(8) 0.0162(8) 0.0051(8) C45 0.0413(11) 0.0305(9) 0.0265(9) 0.0012(7) 0.0070(8) 0.0058(8) C46 0.0353(10) 0.0282(8) 0.0248(9) -0.0014(7) 0.0045(7) -0.0024(7) C51 0.0228(8) 0.0295(8) 0.0239(8) -0.0013(7) 0.0024(6) 0.0033(7) C52 0.0246(9) 0.0448(11) 0.0357(10) -0.0035(8) 0.0022(8) -0.0008(8) C53 0.0257(10) 0.0647(14) 0.0464(12) -0.0050(11) 0.0092(9) 0.0061(9) C54 0.0433(12) 0.0810(17) 0.0418(13) 0.0029(12) 0.0202(10) 0.0111(12) C55 0.0422(12) 0.0782(16) 0.0259(10) -0.0011(10) 0.0069(9) 0.0153(11) C56 0.0301(9) 0.0541(12) 0.0242(9) 0.0031(8) 0.0034(7) 0.0098(9) C61 0.0276(8) 0.0219(7) 0.0229(8) 0.0002(6) -0.0012(7) 0.0013(6) C62 0.0412(11) 0.0346(9) 0.0252(9) 0.0033(7) 0.0052(8) 0.0081(8) C63 0.0616(14) 0.0406(11) 0.0253(10) 0.0048(8) 0.0061(9) 0.0114(10) C64 0.0552(13) 0.0350(10) 0.0327(10) 0.0106(8) -0.0018(9) 0.0014(9) C65 0.0452(11) 0.0241(8) 0.0380(11) 0.0034(8) -0.0045(9) 0.0046(8) C66 0.0433(11) 0.0236(8) 0.0312(10) -0.0001(7) 0.0016(8) 0.0049(7) B 0.0292(10) 0.0215(9) 0.0325(11) 0.0009(8) -0.0017(8) -0.0014(7) _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 Ru B 2.021(2) . ? Ru P2 2.2933(4) . ? Ru P1 2.3129(4) . ? Ru Si 2.3317(5) . ? P1 C12 1.8403(17) . ? P1 C41 1.8552(16) . ? P1 C31 1.8690(16) . ? P2 C22 1.8385(16) . ? P2 C51 1.8557(16) . ? P2 C61 1.8734(16) . ? Si C1 1.8940(17) . ? Si C21 1.9037(16) . ? Si C11 1.9042(17) . ? N B 1.386(3) . ? N C3 1.452(3) . ? N C2 1.455(3) . ? C11 C16 1.400(2) . ? C11 C12 1.405(2) . ? C12 C13 1.398(2) . ? C13 C14 1.381(2) . ? C14 C15 1.385(3) . ? C15 C16 1.384(3) . ? C21 C26 1.399(2) . ? C21 C22 1.406(2) . ? C22 C23 1.397(2) . ? C23 C24 1.379(2) . ? C24 C25 1.382(3) . ? C25 C26 1.381(2) . ? C31 C32 1.531(2) . ? C31 C36 1.533(2) . ? C32 C33 1.528(2) . ? C33 C34 1.520(3) . ? C34 C35 1.519(3) . ? C35 C36 1.528(2) . ? C41 C42 1.532(2) . ? C41 C46 1.534(2) . ? C42 C43 1.530(2) . ? C43 C44 1.519(3) . ? C44 C45 1.521(3) . ? C45 C46 1.529(2) . ? C51 C52 1.531(2) . ? C51 C56 1.535(2) . ? C52 C53 1.531(3) . ? C53 C54 1.522(3) . ? C54 C55 1.520(3) . ? C55 C56 1.527(3) . ? C61 C66 1.531(2) . ? C61 C62 1.531(2) . ? C62 C63 1.528(3) . ? C63 C64 1.524(3) . ? C64 C65 1.514(3) . ? C65 C66 1.533(3) . ? 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 B Ru P2 93.15(5) . . ? B Ru P1 111.73(5) . . ? P2 Ru P1 154.316(16) . . ? B Ru Si 137.47(6) . . ? P2 Ru Si 82.924(15) . . ? P1 Ru Si 82.782(15) . . ? C12 P1 C41 102.28(8) . . ? C12 P1 C31 105.10(7) . . ? C41 P1 C31 103.11(7) . . ? C12 P1 Ru 111.78(5) . . ? C41 P1 Ru 116.80(5) . . ? C31 P1 Ru 116.19(5) . . ? C22 P2 C51 102.88(7) . . ? C22 P2 C61 103.23(7) . . ? C51 P2 C61 102.86(7) . . ? C22 P2 Ru 110.90(5) . . ? C51 P2 Ru 116.40(6) . . ? C61 P2 Ru 118.65(5) . . ? C1 Si C21 103.99(8) . . ? C1 Si C11 101.74(7) . . ? C21 Si C11 111.80(7) . . ? C1 Si Ru 122.47(6) . . ? C21 Si Ru 107.99(5) . . ? C11 Si Ru 108.67(5) . . ? B N C3 123.65(17) . . ? B N C2 122.53(17) . . ? C3 N C2 113.70(16) . . ? C16 C11 C12 117.48(15) . . ? C16 C11 Si 125.69(13) . . ? C12 C11 Si 116.66(12) . . ? C13 C12 C11 120.38(15) . . ? C13 C12 P1 123.51(13) . . ? C11 C12 P1 116.10(12) . . ? C14 C13 C12 120.59(16) . . ? C13 C14 C15 119.86(16) . . ? C16 C15 C14 119.72(17) . . ? C15 C16 C11 121.97(17) . . ? C26 C21 C22 117.63(15) . . ? C26 C21 Si 126.31(13) . . ? C22 C21 Si 116.01(12) . . ? C23 C22 C21 120.20(15) . . ? C23 C22 P2 123.28(13) . . ? C21 C22 P2 116.52(12) . . ? C24 C23 C22 120.61(16) . . ? C23 C24 C25 119.86(16) . . ? C26 C25 C24 119.93(17) . . ? C25 C26 C21 121.76(16) . . ? C32 C31 C36 109.65(14) . . ? C32 C31 P1 109.62(11) . . ? C36 C31 P1 118.26(12) . . ? C33 C32 C31 112.37(14) . . ? C34 C33 C32 111.64(15) . . ? C35 C34 C33 111.62(15) . . ? C34 C35 C36 111.84(16) . . ? C35 C36 C31 111.11(15) . . ? C42 C41 C46 110.85(14) . . ? C42 C41 P1 111.38(12) . . ? C46 C41 P1 111.62(11) . . ? C43 C42 C41 111.38(15) . . ? C44 C43 C42 111.39(15) . . ? C43 C44 C45 110.65(15) . . ? C44 C45 C46 111.18(15) . . ? C45 C46 C41 110.98(14) . . ? C52 C51 C56 109.92(15) . . ? C52 C51 P2 112.13(12) . . ? C56 C51 P2 112.77(11) . . ? C53 C52 C51 110.78(16) . . ? C54 C53 C52 111.67(17) . . ? C55 C54 C53 111.23(18) . . ? C54 C55 C56 111.03(18) . . ? C55 C56 C51 110.78(15) . . ? C66 C61 C62 110.38(14) . . ? C66 C61 P2 117.09(12) . . ? C62 C61 P2 109.53(11) . . ? C63 C62 C61 112.44(15) . . ? C64 C63 C62 111.32(16) . . ? C65 C64 C63 110.39(16) . . ? C64 C65 C66 111.65(16) . . ? C61 C66 C65 112.34(15) . . ? N B Ru 168.52(14) . . ? 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 B Ru P1 C12 -155.19(9) . . . . ? P2 Ru P1 C12 39.97(7) . . . . ? Si Ru P1 C12 -16.67(6) . . . . ? B Ru P1 C41 87.53(9) . . . . ? P2 Ru P1 C41 -77.31(7) . . . . ? Si Ru P1 C41 -133.95(6) . . . . ? B Ru P1 C31 -34.59(9) . . . . ? P2 Ru P1 C31 160.58(6) . . . . ? Si Ru P1 C31 103.93(6) . . . . ? B Ru P2 C22 158.06(8) . . . . ? P1 Ru P2 C22 -36.03(7) . . . . ? Si Ru P2 C22 20.59(6) . . . . ? B Ru P2 C51 -84.82(9) . . . . ? P1 Ru P2 C51 81.10(7) . . . . ? Si Ru P2 C51 137.71(6) . . . . ? B Ru P2 C61 38.86(9) . . . . ? P1 Ru P2 C61 -155.23(6) . . . . ? Si Ru P2 C61 -98.61(6) . . . . ? B Ru Si C1 13.65(11) . . . . ? P2 Ru Si C1 100.60(7) . . . . ? P1 Ru Si C1 -100.80(7) . . . . ? B Ru Si C21 -106.88(9) . . . . ? P2 Ru Si C21 -19.94(5) . . . . ? P1 Ru Si C21 138.67(5) . . . . ? B Ru Si C11 131.66(9) . . . . ? P2 Ru Si C11 -141.39(5) . . . . ? P1 Ru Si C11 17.21(5) . . . . ? C1 Si C11 C16 -60.71(16) . . . . ? C21 Si C11 C16 49.72(17) . . . . ? Ru Si C11 C16 168.82(14) . . . . ? C1 Si C11 C12 114.29(13) . . . . ? C21 Si C11 C12 -135.29(12) . . . . ? Ru Si C11 C12 -16.19(13) . . . . ? C16 C11 C12 C13 -0.8(2) . . . . ? Si C11 C12 C13 -176.23(12) . . . . ? C16 C11 C12 P1 178.29(13) . . . . ? Si C11 C12 P1 2.87(17) . . . . ? C41 P1 C12 C13 -43.15(15) . . . . ? C31 P1 C12 C13 64.26(15) . . . . ? Ru P1 C12 C13 -168.87(12) . . . . ? C41 P1 C12 C11 137.78(12) . . . . ? C31 P1 C12 C11 -114.81(13) . . . . ? Ru P1 C12 C11 12.07(14) . . . . ? C11 C12 C13 C14 0.5(2) . . . . ? P1 C12 C13 C14 -178.57(13) . . . . ? C12 C13 C14 C15 0.0(3) . . . . ? C13 C14 C15 C16 -0.1(3) . . . . ? C14 C15 C16 C11 -0.3(3) . . . . ? C12 C11 C16 C15 0.7(3) . . . . ? Si C11 C16 C15 175.69(14) . . . . ? C1 Si C21 C26 62.67(16) . . . . ? C11 Si C21 C26 -46.32(17) . . . . ? Ru Si C21 C26 -165.82(14) . . . . ? C1 Si C21 C22 -114.83(13) . . . . ? C11 Si C21 C22 136.18(12) . . . . ? Ru Si C21 C22 16.68(13) . . . . ? C26 C21 C22 C23 1.1(2) . . . . ? Si C21 C22 C23 178.88(13) . . . . ? C26 C21 C22 P2 -177.92(12) . . . . ? Si C21 C22 P2 -0.19(17) . . . . ? C51 P2 C22 C23 38.85(16) . . . . ? C61 P2 C22 C23 -67.91(16) . . . . ? Ru P2 C22 C23 163.99(13) . . . . ? C51 P2 C22 C21 -142.11(13) . . . . ? C61 P2 C22 C21 111.13(13) . . . . ? Ru P2 C22 C21 -16.97(14) . . . . ? C21 C22 C23 C24 -1.0(3) . . . . ? P2 C22 C23 C24 178.02(15) . . . . ? C22 C23 C24 C25 0.6(3) . . . . ? C23 C24 C25 C26 -0.4(3) . . . . ? C24 C25 C26 C21 0.6(3) . . . . ? C22 C21 C26 C25 -1.0(3) . . . . ? Si C21 C26 C25 -178.46(15) . . . . ? C12 P1 C31 C32 65.04(13) . . . . ? C41 P1 C31 C32 171.83(12) . . . . ? Ru P1 C31 C32 -59.09(13) . . . . ? C12 P1 C31 C36 -61.61(15) . . . . ? C41 P1 C31 C36 45.18(15) . . . . ? Ru P1 C31 C36 174.26(11) . . . . ? C36 C31 C32 C33 -55.63(19) . . . . ? P1 C31 C32 C33 173.00(12) . . . . ? C31 C32 C33 C34 54.4(2) . . . . ? C32 C33 C34 C35 -52.9(2) . . . . ? C33 C34 C35 C36 54.3(2) . . . . ? C34 C35 C36 C31 -56.4(2) . . . . ? C32 C31 C36 C35 56.2(2) . . . . ? P1 C31 C36 C35 -177.12(13) . . . . ? C12 P1 C41 C42 174.26(12) . . . . ? C31 P1 C41 C42 65.33(13) . . . . ? Ru P1 C41 C42 -63.37(13) . . . . ? C12 P1 C41 C46 -61.26(13) . . . . ? C31 P1 C41 C46 -170.19(12) . . . . ? Ru P1 C41 C46 61.11(13) . . . . ? C46 C41 C42 C43 54.49(19) . . . . ? P1 C41 C42 C43 179.41(12) . . . . ? C41 C42 C43 C44 -55.5(2) . . . . ? C42 C43 C44 C45 56.5(2) . . . . ? C43 C44 C45 C46 -57.07(19) . . . . ? C44 C45 C46 C41 56.55(19) . . . . ? C42 C41 C46 C45 -54.98(19) . . . . ? P1 C41 C46 C45 -179.76(12) . . . . ? C22 P2 C51 C52 -175.30(12) . . . . ? C61 P2 C51 C52 -68.25(14) . . . . ? Ru P2 C51 C52 63.23(13) . . . . ? C22 P2 C51 C56 59.98(14) . . . . ? C61 P2 C51 C56 167.02(13) . . . . ? Ru P2 C51 C56 -61.49(14) . . . . ? C56 C51 C52 C53 -56.7(2) . . . . ? P2 C51 C52 C53 177.02(14) . . . . ? C51 C52 C53 C54 55.7(2) . . . . ? C52 C53 C54 C55 -54.9(3) . . . . ? C53 C54 C55 C56 55.5(3) . . . . ? C54 C55 C56 C51 -57.2(2) . . . . ? C52 C51 C56 C55 57.7(2) . . . . ? P2 C51 C56 C55 -176.39(15) . . . . ? C22 P2 C61 C66 66.47(14) . . . . ? C51 P2 C61 C66 -40.30(15) . . . . ? Ru P2 C61 C66 -170.43(11) . . . . ? C22 P2 C61 C62 -60.15(13) . . . . ? C51 P2 C61 C62 -166.93(12) . . . . ? Ru P2 C61 C62 62.94(13) . . . . ? C66 C61 C62 C63 53.0(2) . . . . ? P2 C61 C62 C63 -176.69(13) . . . . ? C61 C62 C63 C64 -55.6(2) . . . . ? C62 C63 C64 C65 56.4(2) . . . . ? C63 C64 C65 C66 -56.3(2) . . . . ? C62 C61 C66 C65 -52.6(2) . . . . ? P2 C61 C66 C65 -178.79(13) . . . . ? C64 C65 C66 C61 55.2(2) . . . . ? C3 N B Ru 107.1(8) . . . . ? C2 N B Ru -68.8(9) . . . . ? P2 Ru B N -26.9(8) . . . . ? P1 Ru B N 159.6(8) . . . . ? Si Ru B N 56.1(8) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.411 _refine_diff_density_min -0.356 _refine_diff_density_rms 0.052 #===END