Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Jon Dilworth' _publ_contact_author_address ; Chemistry Research Laboratory University of Oxford Oxford OX1 3TA UNITED KINGDOM ; _publ_contact_author_email JON.DILWORTH@CHEM.OX.AC.UK _publ_section_title ; Substituent dependence of the reactions of [RuCl2(PPh3)3] with bulky aromatic thiols ; loop_ _publ_author_name 'J. R. Dilworth' 'Peter T. Bishop' 'Andrew R Cowley' 'Andrew J. Saunders' ; J.Woollard-Shore ; # Attachment '1.cif' data_cpd1 _database_code_depnum_ccdc_archive 'CCDC 257071' #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _diffrn_special_details ; The crystal was found to be a twin, with two components related by a 180\% rotation around the direct a axis. It was not found neccesary to take any special precautions during data measurement and processing in order to take this into account. The associated twin law takes the form: (h') (1 0 0) (h) (k') = (0.037 -1 0) . (k) (l') (0.865 0 -1) (l) ; _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_special_details ; Refinement of the relative contributions of the two components of the twin to the diffraction intensities gave values of 0.7665(15) and 0.2335(15) The hydrogen atoms bonded to the coordinated methylene groups were located in a difference Fourier map and their coordinates and isotropic thermal parameters subsequently refined. A similarity restraint was applied to their thermal parameters and the equivalent isotropic thermal parameter of their parent C atom. All hydrogen atoms were postioned geometrically. The preferred orientations of the methyl H atoms were identified by examination of a difference Fourier map. This suggested that those ortho to a sulfur substituent adopted an orientation with one C-H bond trans to the S atom and their hydrogens were positioned accordingly. The methyl groups in the para positions appeared to be disordered and their hydrogen atoms were positioned assuming an arbitrary orientation. ; #============================================================= _cell_length_a 12.1363(2) _cell_angle_alpha 84.3205(4) _cell_length_b 16.9452(2) _cell_angle_beta 75.0315(5) _cell_length_c 20.2967(2) _cell_angle_gamma 89.0985(5) _cell_volume 4012.42(9) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'Ru ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B 'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 4 _chemical_formula_sum ' C45 H47 P1 Ru1 S3 ' _chemical_formula_moiety ' C45 H47 P1 Ru1 S3 ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 816.11 _cell_measurement_reflns_used 66921 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' black ' _exptl_crystal_size_min 0.06 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.26 _exptl_crystal_density_diffrn 1.351 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1696 _exptl_absorpt_coefficient_mu 0.617 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_T_max 0.96 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 66921 _reflns_number_total 18115 _diffrn_reflns_av_R_equivalents 0.057 _diffrn_reflns_theta_min 5.088 _diffrn_reflns_theta_max 27.434 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.434 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _reflns_limit_h_min -15 _reflns_limit_h_max 15 _reflns_limit_k_min -21 _reflns_limit_k_max 21 _reflns_limit_l_min 0 _reflns_limit_l_max 26 _refine_diff_density_min -0.91 _refine_diff_density_max 1.49 _refine_ls_number_reflns 13264 _refine_ls_number_restraints 4 _refine_ls_number_parameters 918 #_refine_ls_R_factor_ref 0.0498 _refine_ls_wR_factor_ref 0.0579 _refine_ls_goodness_of_fit_ref 1.0422 #_reflns_number_all 18115 _refine_ls_R_factor_all 0.0731 _refine_ls_wR_factor_all 0.0712 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 13264 _refine_ls_R_factor_gt 0.0498 _refine_ls_wR_factor_gt 0.0579 _refine_ls_shift/su_max 0.020332 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.38 0.669 0.958 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_adp Ru1 Ru -0.10718(2) 0.543288(17) 0.233164(14) 0.0331 1.0000 Uani . S1 S 0.00660(8) 0.45355(5) 0.26762(5) 0.0374 1.0000 Uani . C1 C -0.0780(3) 0.4021(2) 0.34409(19) 0.0402 1.0000 Uani . C2 C -0.0245(4) 0.3554(2) 0.3881(2) 0.0472 1.0000 Uani . C3 C -0.0943(4) 0.3245(3) 0.4509(2) 0.0528 1.0000 Uani . C4 C -0.2116(4) 0.3367(3) 0.4697(2) 0.0519 1.0000 Uani . C5 C -0.2599(4) 0.3793(3) 0.4229(2) 0.0540 1.0000 Uani . C6 C -0.1936(4) 0.4123(2) 0.35919(18) 0.0420 1.0000 Uani . C7 C -0.2453(4) 0.4591(4) 0.3082(2) 0.0604 1.0000 Uani U C8 C 0.1016(4) 0.3407(3) 0.3693(3) 0.0652 1.0000 Uani . C9 C -0.2840(5) 0.3050(4) 0.5399(2) 0.0749 1.0000 Uani . S2 S -0.13024(9) 0.64109(6) 0.30117(5) 0.0423 1.0000 Uani . C10 C -0.2119(4) 0.6110(2) 0.38586(19) 0.0457 1.0000 Uani . C11 C -0.1527(4) 0.5850(3) 0.4351(2) 0.0519 1.0000 Uani . C12 C -0.2163(5) 0.5645(3) 0.5028(2) 0.0629 1.0000 Uani . C13 C -0.3340(5) 0.5685(4) 0.5211(2) 0.0684 1.0000 Uani . C14 C -0.3900(5) 0.5940(4) 0.4718(3) 0.0723 1.0000 Uani . C15 C -0.3316(4) 0.6147(3) 0.4039(2) 0.0587 1.0000 Uani . C16 C -0.0245(4) 0.5809(3) 0.4178(2) 0.0574 1.0000 Uani . C17 C -0.4000(6) 0.5484(5) 0.5963(3) 0.0982 1.0000 Uani . C18 C -0.3975(4) 0.6412(4) 0.3526(3) 0.0695 1.0000 Uani . S3 S -0.18818(8) 0.54111(7) 0.14575(5) 0.0502 1.0000 Uani . C19 C -0.3277(3) 0.4990(2) 0.16818(18) 0.0356 1.0000 Uani . C20 C -0.3426(3) 0.4169(2) 0.16703(19) 0.0389 1.0000 Uani . C21 C -0.4527(3) 0.3877(2) 0.1824(2) 0.0413 1.0000 Uani . C22 C -0.5479(3) 0.4350(2) 0.1985(3) 0.0501 1.0000 Uani . C23 C -0.5303(3) 0.5156(2) 0.1980(2) 0.0465 1.0000 Uani . C24 C -0.4216(3) 0.5489(2) 0.1825(2) 0.0396 1.0000 Uani . C25 C -0.2431(4) 0.3616(3) 0.1483(3) 0.0656 1.0000 Uani . C26 C -0.6667(4) 0.3996(4) 0.2137(5) 0.0932 1.0000 Uani . C27 C -0.4055(4) 0.6375(3) 0.1779(3) 0.0540 1.0000 Uani . P1 P 0.04675(7) 0.61115(5) 0.15460(4) 0.0281 1.0000 Uani . C28 C 0.0077(3) 0.6846(2) 0.09241(16) 0.0312 1.0000 Uani . C29 C -0.0787(3) 0.7378(2) 0.11635(19) 0.0403 1.0000 Uani . C30 C -0.1123(3) 0.7945(3) 0.0719(2) 0.0455 1.0000 Uani . C31 C -0.0608(4) 0.7978(3) 0.0022(2) 0.0465 1.0000 Uani . C32 C 0.0245(4) 0.7452(2) -0.02243(18) 0.0433 1.0000 Uani . C33 C 0.0593(3) 0.6890(2) 0.02248(18) 0.0388 1.0000 Uani . C34 C 0.1465(3) 0.5469(2) 0.10133(17) 0.0325 1.0000 Uani . C35 C 0.1067(3) 0.4863(2) 0.0725(2) 0.0428 1.0000 Uani . C36 C 0.1809(4) 0.4368(2) 0.0309(2) 0.0474 1.0000 Uani . C37 C 0.2962(4) 0.4487(3) 0.0181(3) 0.0620 1.0000 Uani . C38 C 0.3374(4) 0.5083(5) 0.0466(4) 0.0962 1.0000 Uani . C39 C 0.2625(4) 0.5568(3) 0.0889(3) 0.0689 1.0000 Uani . C40 C 0.1385(3) 0.66692(19) 0.19230(17) 0.0302 1.0000 Uani . C41 C 0.1723(3) 0.6315(2) 0.2484(2) 0.0411 1.0000 Uani . C42 C 0.2427(4) 0.6714(3) 0.2787(2) 0.0502 1.0000 Uani . C43 C 0.2784(4) 0.7485(3) 0.2530(2) 0.0484 1.0000 Uani . C44 C 0.2461(4) 0.7839(2) 0.1977(2) 0.0513 1.0000 Uani . C45 C 0.1769(4) 0.7443(2) 0.1668(2) 0.0431 1.0000 Uani . Ru2 Ru 0.38892(2) 0.060439(16) 0.242479(14) 0.0315 1.0000 Uani . S4 S 0.25872(8) -0.03266(5) 0.28579(5) 0.0361 1.0000 Uani . C46 C 0.2729(3) -0.0598(2) 0.37015(18) 0.0402 1.0000 Uani . C47 C 0.1844(4) -0.1015(3) 0.4194(2) 0.0528 1.0000 Uani . C48 C 0.1928(4) -0.1095(3) 0.4870(2) 0.0567 1.0000 Uani . C49 C 0.2836(4) -0.0779(3) 0.5062(2) 0.0559 1.0000 Uani . C50 C 0.3710(4) -0.0399(3) 0.4553(2) 0.0517 1.0000 Uani . C51 C 0.3668(3) -0.0297(2) 0.38659(18) 0.0413 1.0000 Uani . C52 C 0.4576(4) 0.0113(3) 0.33015(19) 0.0464 1.0000 Uani U C53 C 0.0830(4) -0.1343(4) 0.4009(3) 0.0678 1.0000 Uani . C54 C 0.2851(5) -0.0855(5) 0.5811(3) 0.0798 1.0000 Uani . S5 S 0.33829(9) 0.17373(6) 0.28856(5) 0.0437 1.0000 Uani . C55 C 0.3478(4) 0.1739(2) 0.3748(2) 0.0495 1.0000 Uani . C56 C 0.2525(4) 0.1464(3) 0.4277(2) 0.0558 1.0000 Uani . C57 C 0.2607(5) 0.1468(3) 0.4952(2) 0.0654 1.0000 Uani . C58 C 0.3580(6) 0.1729(4) 0.5106(3) 0.0729 1.0000 Uani . C59 C 0.4478(5) 0.2020(4) 0.4577(3) 0.0697 1.0000 Uani . C60 C 0.4454(5) 0.2036(3) 0.3891(2) 0.0572 1.0000 Uani . C61 C 0.1434(5) 0.1182(3) 0.4146(3) 0.0650 1.0000 Uani . C62 C 0.3632(7) 0.1697(5) 0.5855(3) 0.0957 1.0000 Uani . C63 C 0.5466(5) 0.2349(4) 0.3333(3) 0.0696 1.0000 Uani . S6 S 0.54740(8) 0.03735(6) 0.16275(5) 0.0419 1.0000 Uani . C64 C 0.6599(3) -0.0073(2) 0.19351(18) 0.0357 1.0000 Uani . C65 C 0.6589(3) -0.0900(2) 0.2123(2) 0.0397 1.0000 Uani . C66 C 0.7504(3) -0.1240(2) 0.2328(2) 0.0423 1.0000 Uani . C67 C 0.8431(3) -0.0793(3) 0.2366(2) 0.0477 1.0000 Uani . C68 C 0.8424(3) 0.0020(3) 0.2181(2) 0.0495 1.0000 Uani . C69 C 0.7526(3) 0.0398(2) 0.1961(2) 0.0418 1.0000 Uani . C70 C 0.5581(4) -0.1412(3) 0.2124(3) 0.0629 1.0000 Uani . C71 C 0.9412(4) -0.1176(4) 0.2592(4) 0.0774 1.0000 Uani . C72 C 0.7571(4) 0.1275(3) 0.1748(3) 0.0580 1.0000 Uani . P104 P 0.30328(7) 0.10337(5) 0.15177(4) 0.0290 1.0000 Uani . C73 C 0.3893(3) 0.16773(19) 0.07958(17) 0.0326 1.0000 Uani . C74 C 0.4661(4) 0.2205(2) 0.0927(2) 0.0434 1.0000 Uani . C75 C 0.5298(4) 0.2726(3) 0.0395(2) 0.0504 1.0000 Uani . C76 C 0.5177(4) 0.2719(2) -0.0258(2) 0.0525 1.0000 Uani . C77 C 0.4425(4) 0.2196(3) -0.0393(2) 0.0521 1.0000 Uani . C78 C 0.3781(3) 0.1670(2) 0.01331(19) 0.0411 1.0000 Uani . C79 C 0.2562(3) 0.0259(2) 0.10776(18) 0.0334 1.0000 Uani . C80 C 0.3391(3) -0.0240(2) 0.0720(2) 0.0406 1.0000 Uani . C81 C 0.3089(4) -0.0800(2) 0.0343(2) 0.0493 1.0000 Uani . C82 C 0.1952(4) -0.0883(2) 0.0337(2) 0.0521 1.0000 Uani . C83 C 0.1131(4) -0.0410(3) 0.0697(3) 0.0531 1.0000 Uani . C84 C 0.1433(3) 0.0168(2) 0.1067(2) 0.0412 1.0000 Uani . C85 C 0.1749(3) 0.1619(2) 0.18123(18) 0.0340 1.0000 Uani . C86 C 0.0923(3) 0.1314(2) 0.2397(2) 0.0425 1.0000 Uani . C87 C -0.0038(3) 0.1756(3) 0.2664(2) 0.0484 1.0000 Uani . C88 C -0.0190(3) 0.2497(2) 0.2353(2) 0.0459 1.0000 Uani . C89 C 0.0623(4) 0.2804(2) 0.1780(2) 0.0449 1.0000 Uani . C90 C 0.1591(3) 0.2370(2) 0.15034(19) 0.0384 1.0000 Uani . H1 H -0.290(5) 0.507(3) 0.326(3) 0.063(6) 1.0000 Uiso U H2 H -0.245(4) 0.437(3) 0.276(3) 0.048(6) 1.0000 Uiso U H3 H 0.483(4) 0.064(3) 0.335(2) 0.043(5) 1.0000 Uiso U H4 H 0.510(4) -0.029(3) 0.305(3) 0.053(5) 1.0000 Uiso U H31 H -0.0589 0.2921 0.4838 0.0646 1.0000 Uiso . H51 H -0.3444 0.3869 0.4348 0.0627 1.0000 Uiso . H81 H 0.1222 0.3064 0.4073 0.0791 1.0000 Uiso . H82 H 0.1438 0.3924 0.3618 0.0791 1.0000 Uiso . H83 H 0.1229 0.3134 0.3264 0.0791 1.0000 Uiso . H91 H -0.2344 0.2759 0.5664 0.0853 1.0000 Uiso . H92 H -0.3215 0.3501 0.5650 0.0853 1.0000 Uiso . H93 H -0.3437 0.2680 0.5344 0.0853 1.0000 Uiso . H121 H -0.1756 0.5467 0.5385 0.0749 1.0000 Uiso . H141 H -0.4750 0.5976 0.4853 0.0815 1.0000 Uiso . H161 H 0.0002 0.5611 0.4597 0.0704 1.0000 Uiso . H162 H 0.0087 0.6350 0.4004 0.0704 1.0000 Uiso . H163 H 0.0027 0.5439 0.3816 0.0704 1.0000 Uiso . H171 H -0.4837 0.5542 0.6007 0.1106 1.0000 Uiso . H172 H -0.3756 0.5854 0.6254 0.1106 1.0000 Uiso . H173 H -0.3837 0.4926 0.6118 0.1106 1.0000 Uiso . H181 H -0.4809 0.6395 0.3758 0.0791 1.0000 Uiso . H182 H -0.3742 0.6966 0.3327 0.0791 1.0000 Uiso . H183 H -0.3813 0.6051 0.3152 0.0791 1.0000 Uiso . H211 H -0.4642 0.3294 0.1819 0.0508 1.0000 Uiso . H231 H -0.5980 0.5510 0.2091 0.0560 1.0000 Uiso . H251 H -0.2722 0.3062 0.1506 0.0827 1.0000 Uiso . H252 H -0.1945 0.3637 0.1811 0.0827 1.0000 Uiso . H253 H -0.1966 0.3783 0.1007 0.0827 1.0000 Uiso . H261 H -0.7244 0.4424 0.2242 0.1087 1.0000 Uiso . H262 H -0.6785 0.3588 0.2540 0.1087 1.0000 Uiso . H263 H -0.6756 0.3742 0.1729 0.1087 1.0000 Uiso . H271 H -0.4817 0.6634 0.1898 0.0671 1.0000 Uiso . H272 H -0.3609 0.6504 0.2106 0.0671 1.0000 Uiso . H273 H -0.3632 0.6574 0.1301 0.0671 1.0000 Uiso . H291 H -0.1171 0.7348 0.1665 0.0469 1.0000 Uiso . H301 H -0.1734 0.8330 0.0899 0.0544 1.0000 Uiso . H311 H -0.0854 0.8383 -0.0303 0.0571 1.0000 Uiso . H321 H 0.0614 0.7476 -0.0727 0.0515 1.0000 Uiso . H331 H 0.1218 0.6515 0.0044 0.0457 1.0000 Uiso . H351 H 0.0225 0.4777 0.0816 0.0507 1.0000 Uiso . H361 H 0.1502 0.3932 0.0108 0.0554 1.0000 Uiso . H371 H 0.3503 0.4141 -0.0120 0.0742 1.0000 Uiso . H381 H 0.4216 0.5170 0.0370 0.1180 1.0000 Uiso . H391 H 0.2936 0.5991 0.1104 0.0831 1.0000 Uiso . H411 H 0.1456 0.5764 0.2673 0.0508 1.0000 Uiso . H421 H 0.2673 0.6449 0.3187 0.0626 1.0000 Uiso . H431 H 0.3278 0.7779 0.2750 0.0597 1.0000 Uiso . H441 H 0.2727 0.8392 0.1792 0.0625 1.0000 Uiso . H451 H 0.1544 0.7710 0.1261 0.0524 1.0000 Uiso . H481 H 0.1312 -0.1390 0.5231 0.0646 1.0000 Uiso . H501 H 0.4387 -0.0194 0.4680 0.0615 1.0000 Uiso . H531 H 0.0303 -0.1616 0.4429 0.0790 1.0000 Uiso . H532 H 0.1094 -0.1731 0.3662 0.0790 1.0000 Uiso . H533 H 0.0420 -0.0900 0.3814 0.0790 1.0000 Uiso . H541 H 0.2150 -0.1145 0.6092 0.0939 1.0000 Uiso . H542 H 0.3542 -0.1155 0.5867 0.0939 1.0000 Uiso . H543 H 0.2871 -0.0314 0.5966 0.0939 1.0000 Uiso . H571 H 0.1941 0.1275 0.5336 0.0756 1.0000 Uiso . H591 H 0.5171 0.2226 0.4687 0.0861 1.0000 Uiso . H611 H 0.0876 0.1015 0.4593 0.0742 1.0000 Uiso . H612 H 0.1105 0.1623 0.3895 0.0742 1.0000 Uiso . H613 H 0.1599 0.0722 0.3864 0.0742 1.0000 Uiso . H621 H 0.4388 0.1906 0.5874 0.1166 1.0000 Uiso . H622 H 0.3010 0.2028 0.6113 0.1166 1.0000 Uiso . H623 H 0.3534 0.1135 0.6066 0.1166 1.0000 Uiso . H631 H 0.6067 0.2531 0.3542 0.0856 1.0000 Uiso . H632 H 0.5227 0.2804 0.3051 0.0856 1.0000 Uiso . H633 H 0.5777 0.1919 0.3035 0.0856 1.0000 Uiso . H661 H 0.7499 -0.1826 0.2454 0.0497 1.0000 Uiso . H681 H 0.9087 0.0349 0.2205 0.0588 1.0000 Uiso . H701 H 0.5731 -0.1975 0.2270 0.0798 1.0000 Uiso . H702 H 0.4883 -0.1225 0.2450 0.0798 1.0000 Uiso . H703 H 0.5462 -0.1373 0.1652 0.0798 1.0000 Uiso . H711 H 0.9994 -0.0763 0.2587 0.0943 1.0000 Uiso . H712 H 0.9131 -0.1443 0.3068 0.0943 1.0000 Uiso . H713 H 0.9765 -0.1578 0.2274 0.0943 1.0000 Uiso . H721 H 0.8294 0.1504 0.1802 0.0687 1.0000 Uiso . H722 H 0.6903 0.1535 0.2042 0.0687 1.0000 Uiso . H723 H 0.7548 0.1369 0.1257 0.0687 1.0000 Uiso . H741 H 0.4756 0.2209 0.1401 0.0519 1.0000 Uiso . H751 H 0.5844 0.3108 0.0491 0.0588 1.0000 Uiso . H761 H 0.5636 0.3094 -0.0637 0.0574 1.0000 Uiso . H771 H 0.4339 0.2194 -0.0870 0.0611 1.0000 Uiso . H781 H 0.3239 0.1288 0.0033 0.0490 1.0000 Uiso . H801 H 0.4203 -0.0191 0.0737 0.0499 1.0000 Uiso . H811 H 0.3685 -0.1143 0.0077 0.0604 1.0000 Uiso . H821 H 0.1732 -0.1290 0.0069 0.0661 1.0000 Uiso . H831 H 0.0316 -0.0479 0.0696 0.0671 1.0000 Uiso . H841 H 0.0834 0.0516 0.1324 0.0497 1.0000 Uiso . H861 H 0.1024 0.0777 0.2624 0.0488 1.0000 Uiso . H871 H -0.0622 0.1535 0.3083 0.0565 1.0000 Uiso . H881 H -0.0886 0.2810 0.2542 0.0559 1.0000 Uiso . H891 H 0.0519 0.3344 0.1559 0.0540 1.0000 Uiso . H901 H 0.2171 0.2597 0.1085 0.0459 1.0000 Uiso . 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 0.02784(14) 0.03854(15) 0.03175(14) -0.00235(10) -0.00536(10) -0.00806(10) S1 0.0392(4) 0.0315(4) 0.0398(4) 0.0008(3) -0.0085(4) -0.0043(3) C1 0.052(2) 0.0350(18) 0.0351(18) -0.0005(14) -0.0143(16) -0.0105(15) C2 0.057(2) 0.042(2) 0.047(2) 0.0019(17) -0.0231(19) -0.0078(17) C3 0.071(3) 0.047(2) 0.043(2) 0.0060(18) -0.024(2) -0.002(2) C4 0.070(3) 0.050(2) 0.0331(19) 0.0012(16) -0.0106(18) -0.001(2) C5 0.055(2) 0.067(3) 0.035(2) 0.0016(18) -0.0048(18) 0.003(2) C6 0.055(2) 0.043(2) 0.0274(16) -0.0043(14) -0.0100(15) 0.0031(17) C7 0.060(3) 0.090(4) 0.030(2) -0.004(2) -0.0108(19) 0.019(3) C8 0.055(3) 0.075(3) 0.067(3) 0.018(3) -0.028(2) -0.007(2) C9 0.085(4) 0.091(4) 0.037(2) 0.008(2) -0.001(2) 0.014(3) S2 0.0491(5) 0.0382(5) 0.0337(4) -0.0018(3) -0.0008(4) 0.0038(4) C10 0.056(2) 0.045(2) 0.0304(17) -0.0049(15) -0.0009(16) 0.0014(17) C11 0.068(3) 0.046(2) 0.041(2) -0.0089(17) -0.0112(19) -0.0018(19) C12 0.089(4) 0.062(3) 0.036(2) -0.0024(19) -0.014(2) -0.004(3) C13 0.077(3) 0.082(4) 0.034(2) 0.001(2) 0.005(2) -0.004(3) C14 0.065(3) 0.096(4) 0.044(3) 0.002(3) 0.006(2) 0.006(3) C15 0.060(3) 0.062(3) 0.045(2) 0.001(2) -0.001(2) 0.006(2) C16 0.067(3) 0.062(3) 0.046(2) -0.010(2) -0.020(2) 0.000(2) C17 0.098(5) 0.135(6) 0.043(3) 0.002(3) 0.011(3) -0.007(4) C18 0.054(3) 0.089(4) 0.055(3) 0.006(3) 0.000(2) 0.016(3) S3 0.0333(5) 0.0723(7) 0.0457(5) -0.0042(5) -0.0109(4) -0.0172(4) C19 0.0316(16) 0.045(2) 0.0320(17) -0.0045(14) -0.0101(13) -0.0064(14) C20 0.0360(18) 0.045(2) 0.0390(19) -0.0139(16) -0.0126(14) 0.0041(15) C21 0.044(2) 0.0348(18) 0.048(2) -0.0015(15) -0.0183(16) -0.0045(15) C22 0.0339(19) 0.043(2) 0.072(3) 0.0092(19) -0.0154(18) -0.0102(15) C23 0.0347(18) 0.0388(19) 0.066(3) 0.0010(18) -0.0163(18) 0.0049(15) C24 0.045(2) 0.0358(18) 0.0408(19) 0.0027(15) -0.0188(16) -0.0046(15) C25 0.051(2) 0.074(3) 0.082(4) -0.043(3) -0.023(2) 0.023(2) C26 0.035(2) 0.062(3) 0.175(7) 0.006(4) -0.019(3) -0.015(2) C27 0.064(3) 0.035(2) 0.068(3) 0.0086(19) -0.033(2) -0.0020(18) P1 0.0262(4) 0.0290(4) 0.0278(4) 0.0009(3) -0.0059(3) -0.0050(3) C28 0.0284(15) 0.0353(16) 0.0285(15) 0.0000(12) -0.0055(12) -0.0062(12) C29 0.0395(19) 0.044(2) 0.0337(17) 0.0026(14) -0.0055(14) 0.0032(15) C30 0.041(2) 0.050(2) 0.045(2) 0.0006(17) -0.0127(16) 0.0090(16) C31 0.051(2) 0.049(2) 0.043(2) 0.0056(17) -0.0216(17) -0.0008(17) C32 0.054(2) 0.046(2) 0.0286(16) 0.0005(14) -0.0103(15) -0.0030(17) C33 0.0417(19) 0.0419(19) 0.0306(17) 0.0001(14) -0.0066(14) -0.0014(15) C34 0.0351(17) 0.0295(16) 0.0310(16) 0.0008(13) -0.0064(13) -0.0021(13) C35 0.045(2) 0.042(2) 0.0400(19) -0.0075(16) -0.0062(16) -0.0066(16) C36 0.065(3) 0.040(2) 0.0338(19) -0.0066(16) -0.0046(17) -0.0038(18) C37 0.061(3) 0.067(3) 0.057(3) -0.025(2) -0.008(2) 0.017(2) C38 0.039(3) 0.128(6) 0.128(6) -0.082(5) -0.008(3) 0.013(3) C39 0.034(2) 0.079(3) 0.094(4) -0.050(3) -0.003(2) -0.001(2) C40 0.0271(15) 0.0287(16) 0.0328(16) -0.0035(13) -0.0039(12) -0.0027(12) C41 0.0418(19) 0.0388(19) 0.046(2) 0.0019(16) -0.0192(16) -0.0132(15) C42 0.048(2) 0.053(2) 0.056(2) -0.0005(19) -0.0254(19) -0.0092(18) C43 0.045(2) 0.047(2) 0.057(2) -0.0124(18) -0.0169(18) -0.0130(17) C44 0.057(2) 0.037(2) 0.062(3) -0.0034(18) -0.019(2) -0.0167(17) C45 0.050(2) 0.0343(19) 0.047(2) 0.0008(16) -0.0169(17) -0.0115(15) Ru2 0.03368(14) 0.03070(14) 0.03184(14) -0.00455(10) -0.01093(10) 0.00318(10) S4 0.0381(4) 0.0349(4) 0.0349(4) 0.0044(3) -0.0112(3) -0.0023(3) C46 0.0381(18) 0.045(2) 0.0325(17) 0.0070(15) -0.0045(14) 0.0060(15) C47 0.039(2) 0.067(3) 0.048(2) 0.014(2) -0.0094(17) -0.0032(18) C48 0.042(2) 0.081(3) 0.038(2) 0.016(2) -0.0027(17) -0.004(2) C49 0.049(2) 0.078(3) 0.0340(19) 0.0115(19) -0.0064(17) 0.002(2) C50 0.046(2) 0.074(3) 0.0337(19) -0.0019(19) -0.0087(16) -0.004(2) C51 0.044(2) 0.044(2) 0.0313(17) 0.0022(15) -0.0045(15) 0.0003(16) C52 0.052(2) 0.053(2) 0.0305(18) -0.0053(16) -0.0035(16) -0.0162(19) C53 0.045(2) 0.099(4) 0.054(3) 0.014(3) -0.009(2) -0.014(2) C54 0.061(3) 0.134(6) 0.040(2) 0.007(3) -0.010(2) -0.006(3) S5 0.0629(6) 0.0347(4) 0.0346(4) -0.0057(3) -0.0141(4) 0.0046(4) C55 0.076(3) 0.040(2) 0.0332(18) -0.0096(15) -0.0141(18) 0.0139(19) C56 0.072(3) 0.055(3) 0.038(2) -0.0119(18) -0.008(2) 0.015(2) C57 0.084(4) 0.070(3) 0.035(2) -0.008(2) -0.002(2) 0.015(3) C58 0.099(4) 0.078(4) 0.042(2) -0.011(2) -0.019(3) 0.018(3) C59 0.093(4) 0.073(3) 0.049(3) -0.017(2) -0.026(3) 0.007(3) C60 0.085(3) 0.050(2) 0.041(2) -0.0097(18) -0.022(2) 0.005(2) C61 0.066(3) 0.074(3) 0.045(2) -0.008(2) 0.003(2) 0.011(2) C62 0.131(6) 0.118(6) 0.042(3) -0.023(3) -0.026(3) 0.021(5) C63 0.084(4) 0.075(4) 0.055(3) -0.005(2) -0.027(3) -0.018(3) S6 0.0356(4) 0.0488(5) 0.0445(5) -0.0072(4) -0.0152(4) 0.0051(4) C64 0.0308(16) 0.0433(19) 0.0334(17) -0.0078(14) -0.0078(13) 0.0023(14) C65 0.0334(17) 0.045(2) 0.043(2) -0.0156(16) -0.0093(15) 0.0051(14) C66 0.0385(19) 0.043(2) 0.043(2) -0.0093(16) -0.0043(15) 0.0086(15) C67 0.0350(19) 0.062(3) 0.046(2) -0.0026(18) -0.0121(16) 0.0069(17) C68 0.0294(18) 0.066(3) 0.051(2) -0.0003(19) -0.0086(16) -0.0112(17) C69 0.0382(19) 0.044(2) 0.0399(19) 0.0006(16) -0.0061(15) -0.0057(15) C70 0.057(3) 0.039(2) 0.103(4) -0.022(2) -0.034(3) -0.0033(19) C71 0.047(3) 0.091(4) 0.097(4) 0.011(3) -0.033(3) 0.005(3) C72 0.050(2) 0.056(3) 0.066(3) 0.009(2) -0.016(2) -0.018(2) P104 0.0306(4) 0.0277(4) 0.0277(4) 0.0013(3) -0.0070(3) -0.0006(3) C73 0.0361(17) 0.0286(15) 0.0319(16) -0.0003(12) -0.0077(13) 0.0022(13) C74 0.053(2) 0.0389(19) 0.0374(18) 0.0035(15) -0.0129(16) -0.0113(16) C75 0.053(2) 0.043(2) 0.051(2) 0.0044(17) -0.0084(19) -0.0127(18) C76 0.061(3) 0.042(2) 0.041(2) 0.0112(17) 0.0062(18) -0.0019(18) C77 0.075(3) 0.047(2) 0.0303(18) 0.0066(16) -0.0111(18) 0.002(2) C78 0.049(2) 0.0402(19) 0.0337(18) 0.0003(15) -0.0108(15) 0.0021(16) C79 0.0415(18) 0.0274(16) 0.0330(17) 0.0008(13) -0.0139(14) -0.0015(13) C80 0.048(2) 0.0330(18) 0.044(2) -0.0054(15) -0.0168(16) 0.0054(15) C81 0.069(3) 0.037(2) 0.046(2) -0.0091(17) -0.019(2) 0.0062(18) C82 0.077(3) 0.034(2) 0.054(2) -0.0060(17) -0.031(2) -0.0081(19) C83 0.053(2) 0.047(2) 0.068(3) -0.008(2) -0.029(2) -0.0074(18) C84 0.0375(18) 0.0390(19) 0.048(2) -0.0068(16) -0.0112(16) -0.0020(14) C85 0.0364(17) 0.0323(17) 0.0343(17) -0.0054(13) -0.0106(14) 0.0011(13) C86 0.0333(18) 0.043(2) 0.045(2) 0.0044(16) -0.0036(15) 0.0023(15) C87 0.0378(19) 0.057(2) 0.046(2) -0.0023(18) -0.0050(16) 0.0052(17) C88 0.044(2) 0.044(2) 0.051(2) -0.0135(17) -0.0134(17) 0.0112(16) C89 0.056(2) 0.0320(18) 0.047(2) -0.0087(16) -0.0124(18) 0.0115(16) C90 0.045(2) 0.0338(18) 0.0358(18) -0.0040(14) -0.0096(15) 0.0021(14) _refine_ls_extinction_method None loop_ _oxford_twin_element_scale_factors 0.7665(15)0.2335(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 . S1 . 2.2204(10) yes Ru1 . C7 . 2.343(6) yes Ru1 . S2 . 2.2291(10) yes Ru1 . S3 . 2.2429(11) yes Ru1 . P1 . 2.3497(8) yes S1 . C1 . 1.777(4) yes C1 . C2 . 1.411(6) yes C1 . C6 . 1.369(6) yes C2 . C3 . 1.393(6) yes C2 . C8 . 1.502(7) yes C3 . C4 . 1.393(7) yes C3 . H31 . 1.000 no C4 . C5 . 1.380(6) yes C4 . C9 . 1.520(6) yes C5 . C6 . 1.402(6) yes C5 . H51 . 1.000 no C6 . C7 . 1.500(6) yes C7 . H1 . 1.01(6) no C7 . H2 . 0.78(5) no C8 . H81 . 1.000 no C8 . H82 . 1.000 no C8 . H83 . 1.000 no C9 . H91 . 1.000 no C9 . H92 . 1.000 no C9 . H93 . 1.000 no S2 . C10 . 1.778(4) yes C10 . C11 . 1.409(6) yes C10 . C15 . 1.405(6) yes C11 . C12 . 1.402(6) yes C11 . C16 . 1.506(7) yes C12 . C13 . 1.382(8) yes C12 . H121 . 1.000 no C13 . C14 . 1.380(8) yes C13 . C17 . 1.537(7) yes C14 . C15 . 1.391(6) yes C14 . H141 . 1.000 no C15 . C18 . 1.499(7) yes C16 . H161 . 1.000 no C16 . H162 . 1.000 no C16 . H163 . 1.000 no C17 . H171 . 1.000 no C17 . H172 . 1.000 no C17 . H173 . 1.000 no C18 . H181 . 1.000 no C18 . H182 . 1.000 no C18 . H183 . 1.000 no S3 . C19 . 1.777(3) yes C19 . C20 . 1.409(5) yes C19 . C24 . 1.395(5) yes C20 . C21 . 1.381(5) yes C20 . C25 . 1.510(6) yes C21 . C22 . 1.383(6) yes C21 . H211 . 1.000 no C22 . C23 . 1.385(6) yes C22 . C26 . 1.514(6) yes C23 . C24 . 1.390(5) yes C23 . H231 . 1.000 no C24 . C27 . 1.507(6) yes C25 . H251 . 1.000 no C25 . H252 . 1.000 no C25 . H253 . 1.000 no C26 . H261 . 1.000 no C26 . H262 . 1.000 no C26 . H263 . 1.000 no C27 . H271 . 1.000 no C27 . H272 . 1.000 no C27 . H273 . 1.000 no P1 . C28 . 1.830(3) yes P1 . C34 . 1.826(4) yes P1 . C40 . 1.826(3) yes C28 . C29 . 1.393(5) yes C28 . C33 . 1.391(5) yes C29 . C30 . 1.382(5) yes C29 . H291 . 1.000 no C30 . C31 . 1.388(6) yes C30 . H301 . 1.000 no C31 . C32 . 1.381(6) yes C31 . H311 . 1.000 no C32 . C33 . 1.390(5) yes C32 . H321 . 1.000 no C33 . H331 . 1.000 no C34 . C35 . 1.383(5) yes C34 . C39 . 1.375(5) yes C35 . C36 . 1.397(6) yes C35 . H351 . 1.000 no C36 . C37 . 1.371(7) yes C36 . H361 . 1.000 no C37 . C38 . 1.373(8) yes C37 . H371 . 1.000 no C38 . C39 . 1.398(7) yes C38 . H381 . 1.000 no C39 . H391 . 1.000 no C40 . C41 . 1.386(5) yes C40 . C45 . 1.401(5) yes C41 . C42 . 1.393(5) yes C41 . H411 . 1.000 no C42 . C43 . 1.390(6) yes C42 . H421 . 1.000 no C43 . C44 . 1.364(6) yes C43 . H431 . 1.000 no C44 . C45 . 1.386(5) yes C44 . H441 . 1.000 no C45 . H451 . 1.000 no Ru2 . S4 . 2.2010(9) yes Ru2 . C52 . 2.238(4) yes Ru2 . S5 . 2.2269(9) yes Ru2 . S6 . 2.2282(10) yes Ru2 . P104 . 2.3872(9) yes S4 . C46 . 1.780(4) yes C46 . C47 . 1.408(5) yes C46 . C51 . 1.385(6) yes C47 . C48 . 1.396(6) yes C47 . C53 . 1.505(7) yes C48 . C49 . 1.390(7) yes C48 . H481 . 1.000 no C49 . C50 . 1.389(6) yes C49 . C54 . 1.517(6) yes C50 . C51 . 1.401(5) yes C50 . H501 . 1.000 no C51 . C52 . 1.491(5) yes C52 . H3 . 0.97(5) no C52 . H4 . 1.01(5) no C53 . H531 . 1.000 no C53 . H532 . 1.000 no C53 . H533 . 1.000 no C54 . H541 . 1.000 no C54 . H542 . 1.000 no C54 . H543 . 1.000 no S5 . C55 . 1.784(4) yes C55 . C56 . 1.409(7) yes C55 . C60 . 1.403(7) yes C56 . C57 . 1.398(6) yes C56 . C61 . 1.510(8) yes C57 . C58 . 1.387(9) yes C57 . H571 . 1.000 no C58 . C59 . 1.375(9) yes C58 . C62 . 1.534(7) yes C59 . C60 . 1.397(7) yes C59 . H591 . 1.000 no C60 . C63 . 1.501(8) yes C61 . H611 . 1.000 no C61 . H612 . 1.000 no C61 . H613 . 1.000 no C62 . H621 . 1.000 no C62 . H622 . 1.000 no C62 . H623 . 1.000 no C63 . H631 . 1.000 no C63 . H632 . 1.000 no C63 . H633 . 1.000 no S6 . C64 . 1.772(4) yes C64 . C65 . 1.414(6) yes C64 . C69 . 1.405(5) yes C65 . C66 . 1.383(5) yes C65 . C70 . 1.509(6) yes C66 . C67 . 1.388(6) yes C66 . H661 . 1.000 no C67 . C68 . 1.392(6) yes C67 . C71 . 1.501(6) yes C68 . C69 . 1.403(6) yes C68 . H681 . 1.000 no C69 . C72 . 1.504(6) yes C70 . H701 . 1.000 no C70 . H702 . 1.000 no C70 . H703 . 1.000 no C71 . H711 . 1.000 no C71 . H712 . 1.000 no C71 . H713 . 1.000 no C72 . H721 . 1.000 no C72 . H722 . 1.000 no C72 . H723 . 1.000 no P104 . C73 . 1.832(3) yes P104 . C79 . 1.834(3) yes P104 . C85 . 1.832(4) yes C73 . C74 . 1.392(5) yes C73 . C78 . 1.388(5) yes C74 . C75 . 1.394(5) yes C74 . H741 . 1.000 no C75 . C76 . 1.373(6) yes C75 . H751 . 1.000 no C76 . C77 . 1.377(7) yes C76 . H761 . 1.000 no C77 . C78 . 1.397(6) yes C77 . H771 . 1.000 no C78 . H781 . 1.000 no C79 . C80 . 1.404(5) yes C79 . C84 . 1.387(5) yes C80 . C81 . 1.386(6) yes C80 . H801 . 1.000 no C81 . C82 . 1.393(7) yes C81 . H811 . 1.000 no C82 . C83 . 1.372(7) yes C82 . H821 . 1.000 no C83 . C84 . 1.398(6) yes C83 . H831 . 1.000 no C84 . H841 . 1.000 no C85 . C86 . 1.400(5) yes C85 . C90 . 1.394(5) yes C86 . C87 . 1.393(5) yes C86 . H861 . 1.000 no C87 . C88 . 1.381(6) yes C87 . H871 . 1.000 no C88 . C89 . 1.378(6) yes C88 . H881 . 1.000 no C89 . C90 . 1.396(5) yes C89 . H891 . 1.000 no C90 . H901 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 . Ru1 . C7 . 80.69(13) yes S1 . Ru1 . S2 . 108.25(4) yes C7 . Ru1 . S2 . 95.32(15) yes S1 . Ru1 . S3 . 127.98(4) yes C7 . Ru1 . S3 . 93.83(12) yes S2 . Ru1 . S3 . 123.77(4) yes S1 . Ru1 . P1 . 92.37(3) yes C7 . Ru1 . P1 . 171.75(14) yes S2 . Ru1 . P1 . 91.07(3) yes S3 . Ru1 . P1 . 86.91(3) yes Ru1 . S1 . C1 . 105.78(14) yes S1 . C1 . C2 . 119.6(3) yes S1 . C1 . C6 . 117.9(3) yes C2 . C1 . C6 . 122.4(4) yes C1 . C2 . C3 . 116.6(4) yes C1 . C2 . C8 . 122.1(4) yes C3 . C2 . C8 . 121.3(4) yes C2 . C3 . C4 . 122.6(4) yes C2 . C3 . H31 . 118.687 no C4 . C3 . H31 . 118.687 no C3 . C4 . C5 . 118.1(4) yes C3 . C4 . C9 . 121.0(4) yes C5 . C4 . C9 . 120.9(4) yes C4 . C5 . C6 . 121.7(4) yes C4 . C5 . H51 . 119.165 no C6 . C5 . H51 . 119.164 no C1 . C6 . C5 . 118.4(4) yes C1 . C6 . C7 . 119.5(4) yes C5 . C6 . C7 . 122.1(4) yes Ru1 . C7 . C6 . 109.9(3) yes Ru1 . C7 . H1 . 90(3) no C6 . C7 . H1 . 114(3) no Ru1 . C7 . H2 . 86(4) no C6 . C7 . H2 . 114(4) no H1 . C7 . H2 . 130(5) no C2 . C8 . H81 . 109.467 no C2 . C8 . H82 . 109.467 no H81 . C8 . H82 . 109.475 no C2 . C8 . H83 . 109.467 no H81 . C8 . H83 . 109.475 no H82 . C8 . H83 . 109.476 no C4 . C9 . H91 . 109.466 no C4 . C9 . H92 . 109.467 no H91 . C9 . H92 . 109.476 no C4 . C9 . H93 . 109.466 no H91 . C9 . H93 . 109.475 no H92 . C9 . H93 . 109.476 no Ru1 . S2 . C10 . 112.48(14) yes S2 . C10 . C11 . 117.8(3) yes S2 . C10 . C15 . 121.4(3) yes C11 . C10 . C15 . 120.8(4) yes C10 . C11 . C12 . 118.2(4) yes C10 . C11 . C16 . 122.2(4) yes C12 . C11 . C16 . 119.6(4) yes C11 . C12 . C13 . 121.5(5) yes C11 . C12 . H121 . 119.251 no C13 . C12 . H121 . 119.251 no C12 . C13 . C14 . 119.1(4) yes C12 . C13 . C17 . 119.8(5) yes C14 . C13 . C17 . 121.0(5) yes C13 . C14 . C15 . 122.0(5) yes C13 . C14 . H141 . 119.014 no C15 . C14 . H141 . 119.014 no C10 . C15 . C14 . 118.4(5) yes C10 . C15 . C18 . 122.2(4) yes C14 . C15 . C18 . 119.4(5) yes C11 . C16 . H161 . 109.467 no C11 . C16 . H162 . 109.467 no H161 . C16 . H162 . 109.476 no C11 . C16 . H163 . 109.466 no H161 . C16 . H163 . 109.475 no H162 . C16 . H163 . 109.476 no C13 . C17 . H171 . 109.467 no C13 . C17 . H172 . 109.467 no H171 . C17 . H172 . 109.476 no C13 . C17 . H173 . 109.467 no H171 . C17 . H173 . 109.476 no H172 . C17 . H173 . 109.476 no C15 . C18 . H181 . 109.467 no C15 . C18 . H182 . 109.467 no H181 . C18 . H182 . 109.476 no C15 . C18 . H183 . 109.467 no H181 . C18 . H183 . 109.475 no H182 . C18 . H183 . 109.476 no Ru1 . S3 . C19 . 114.91(13) yes S3 . C19 . C20 . 120.1(3) yes S3 . C19 . C24 . 119.1(3) yes C20 . C19 . C24 . 120.7(3) yes C19 . C20 . C21 . 117.8(3) yes C19 . C20 . C25 . 122.3(4) yes C21 . C20 . C25 . 119.9(4) yes C20 . C21 . C22 . 123.1(4) yes C20 . C21 . H211 . 118.434 no C22 . C21 . H211 . 118.434 no C21 . C22 . C23 . 117.6(3) yes C21 . C22 . C26 . 120.7(4) yes C23 . C22 . C26 . 121.6(4) yes C22 . C23 . C24 . 122.1(4) yes C22 . C23 . H231 . 118.958 no C24 . C23 . H231 . 118.958 no C19 . C24 . C23 . 118.7(3) yes C19 . C24 . C27 . 120.6(3) yes C23 . C24 . C27 . 120.6(4) yes C20 . C25 . H251 . 109.466 no C20 . C25 . H252 . 109.467 no H251 . C25 . H252 . 109.476 no C20 . C25 . H253 . 109.467 no H251 . C25 . H253 . 109.475 no H252 . C25 . H253 . 109.476 no C22 . C26 . H261 . 109.466 no C22 . C26 . H262 . 109.466 no H261 . C26 . H262 . 109.475 no C22 . C26 . H263 . 109.467 no H261 . C26 . H263 . 109.476 no H262 . C26 . H263 . 109.476 no C24 . C27 . H271 . 109.466 no C24 . C27 . H272 . 109.467 no H271 . C27 . H272 . 109.476 no C24 . C27 . H273 . 109.467 no H271 . C27 . H273 . 109.476 no H272 . C27 . H273 . 109.476 no Ru1 . P1 . C28 . 115.24(10) yes Ru1 . P1 . C34 . 114.11(11) yes C28 . P1 . C34 . 103.70(15) yes Ru1 . P1 . C40 . 115.44(11) yes C28 . P1 . C40 . 103.55(15) yes C34 . P1 . C40 . 103.26(15) yes P1 . C28 . C29 . 118.3(2) yes P1 . C28 . C33 . 122.9(3) yes C29 . C28 . C33 . 118.8(3) yes C28 . C29 . C30 . 121.0(3) yes C28 . C29 . H291 . 119.497 no C30 . C29 . H291 . 119.497 no C29 . C30 . C31 . 119.7(4) yes C29 . C30 . H301 . 120.162 no C31 . C30 . H301 . 120.162 no C30 . C31 . C32 . 120.0(4) yes C30 . C31 . H311 . 119.994 no C32 . C31 . H311 . 119.994 no C31 . C32 . C33 . 120.2(3) yes C31 . C32 . H321 . 119.888 no C33 . C32 . H321 . 119.888 no C28 . C33 . C32 . 120.3(3) yes C28 . C33 . H331 . 119.860 no C32 . C33 . H331 . 119.860 no P1 . C34 . C35 . 120.5(3) yes P1 . C34 . C39 . 121.5(3) yes C35 . C34 . C39 . 118.1(4) yes C34 . C35 . C36 . 121.7(4) yes C34 . C35 . H351 . 119.128 no C36 . C35 . H351 . 119.127 no C35 . C36 . C37 . 119.2(4) yes C35 . C36 . H361 . 120.376 no C37 . C36 . H361 . 120.376 no C36 . C37 . C38 . 119.9(4) yes C36 . C37 . H371 . 120.061 no C38 . C37 . H371 . 120.061 no C37 . C38 . C39 . 120.5(5) yes C37 . C38 . H381 . 119.763 no C39 . C38 . H381 . 119.763 no C34 . C39 . C38 . 120.6(4) yes C34 . C39 . H391 . 119.716 no C38 . C39 . H391 . 119.716 no P1 . C40 . C41 . 118.9(2) yes P1 . C40 . C45 . 122.8(3) yes C41 . C40 . C45 . 118.3(3) yes C40 . C41 . C42 . 121.1(3) yes C40 . C41 . H411 . 119.435 no C42 . C41 . H411 . 119.435 no C41 . C42 . C43 . 119.5(4) yes C41 . C42 . H421 . 120.271 no C43 . C42 . H421 . 120.271 no C42 . C43 . C44 . 120.0(4) yes C42 . C43 . H431 . 120.005 no C44 . C43 . H431 . 120.005 no C43 . C44 . C45 . 120.9(4) yes C43 . C44 . H441 . 119.574 no C45 . C44 . H441 . 119.574 no C40 . C45 . C44 . 120.3(4) yes C40 . C45 . H451 . 119.851 no C44 . C45 . H451 . 119.851 no S4 . Ru2 . C52 . 82.13(10) yes S4 . Ru2 . S5 . 111.14(4) yes C52 . Ru2 . S5 . 92.70(12) yes S4 . Ru2 . S6 . 121.56(4) yes C52 . Ru2 . S6 . 94.37(11) yes S5 . Ru2 . S6 . 127.30(4) yes S4 . Ru2 . P104 . 92.73(3) yes C52 . Ru2 . P104 . 174.83(10) yes S5 . Ru2 . P104 . 89.64(3) yes S6 . Ru2 . P104 . 87.86(3) yes Ru2 . S4 . C46 . 104.76(13) yes S4 . C46 . C47 . 120.2(3) yes S4 . C46 . C51 . 116.9(3) yes C47 . C46 . C51 . 122.4(4) yes C46 . C47 . C48 . 117.1(4) yes C46 . C47 . C53 . 121.9(4) yes C48 . C47 . C53 . 120.9(4) yes C47 . C48 . C49 . 122.4(4) yes C47 . C48 . H481 . 118.799 no C49 . C48 . H481 . 118.798 no C48 . C49 . C50 . 118.2(4) yes C48 . C49 . C54 . 119.8(4) yes C50 . C49 . C54 . 121.9(5) yes C49 . C50 . C51 . 121.8(4) yes C49 . C50 . H501 . 119.096 no C51 . C50 . H501 . 119.096 no C46 . C51 . C50 . 118.0(3) yes C46 . C51 . C52 . 118.1(3) yes C50 . C51 . C52 . 123.9(4) yes Ru2 . C52 . C51 . 111.5(3) yes Ru2 . C52 . H3 . 90(3) no C51 . C52 . H3 . 119(3) no Ru2 . C52 . H4 . 97(3) no C51 . C52 . H4 . 110(3) no H3 . C52 . H4 . 123(4) no C47 . C53 . H531 . 109.466 no C47 . C53 . H532 . 109.467 no H531 . C53 . H532 . 109.476 no C47 . C53 . H533 . 109.466 no H531 . C53 . H533 . 109.476 no H532 . C53 . H533 . 109.476 no C49 . C54 . H541 . 109.467 no C49 . C54 . H542 . 109.467 no H541 . C54 . H542 . 109.476 no C49 . C54 . H543 . 109.466 no H541 . C54 . H543 . 109.476 no H542 . C54 . H543 . 109.476 no Ru2 . S5 . C55 . 114.67(14) yes S5 . C55 . C56 . 117.9(4) yes S5 . C55 . C60 . 120.8(3) yes C56 . C55 . C60 . 121.3(4) yes C55 . C56 . C57 . 117.5(5) yes C55 . C56 . C61 . 123.0(4) yes C57 . C56 . C61 . 119.5(5) yes C56 . C57 . C58 . 122.2(5) yes C56 . C57 . H571 . 118.878 no C58 . C57 . H571 . 118.878 no C57 . C58 . C59 . 118.7(5) yes C57 . C58 . C62 . 119.9(6) yes C59 . C58 . C62 . 121.4(6) yes C58 . C59 . C60 . 122.1(6) yes C58 . C59 . H591 . 118.944 no C60 . C59 . H591 . 118.944 no C55 . C60 . C59 . 118.1(5) yes C55 . C60 . C63 . 122.0(4) yes C59 . C60 . C63 . 119.9(5) yes C56 . C61 . H611 . 109.467 no C56 . C61 . H612 . 109.467 no H611 . C61 . H612 . 109.476 no C56 . C61 . H613 . 109.467 no H611 . C61 . H613 . 109.476 no H612 . C61 . H613 . 109.476 no C58 . C62 . H621 . 109.467 no C58 . C62 . H622 . 109.467 no H621 . C62 . H622 . 109.475 no C58 . C62 . H623 . 109.467 no H621 . C62 . H623 . 109.476 no H622 . C62 . H623 . 109.476 no C60 . C63 . H631 . 109.467 no C60 . C63 . H632 . 109.467 no H631 . C63 . H632 . 109.476 no C60 . C63 . H633 . 109.467 no H631 . C63 . H633 . 109.476 no H632 . C63 . H633 . 109.476 no Ru2 . S6 . C64 . 115.77(12) yes S6 . C64 . C65 . 120.4(3) yes S6 . C64 . C69 . 119.2(3) yes C65 . C64 . C69 . 120.3(3) yes C64 . C65 . C66 . 119.3(3) yes C64 . C65 . C70 . 121.1(3) yes C66 . C65 . C70 . 119.6(4) yes C65 . C66 . C67 . 122.0(4) yes C65 . C66 . H661 . 119.012 no C67 . C66 . H661 . 119.012 no C66 . C67 . C68 . 117.9(4) yes C66 . C67 . C71 . 120.9(4) yes C68 . C67 . C71 . 121.2(4) yes C67 . C68 . C69 . 122.8(4) yes C67 . C68 . H681 . 118.621 no C69 . C68 . H681 . 118.621 no C64 . C69 . C68 . 117.7(4) yes C64 . C69 . C72 . 121.4(4) yes C68 . C69 . C72 . 120.8(4) yes C65 . C70 . H701 . 109.466 no C65 . C70 . H702 . 109.467 no H701 . C70 . H702 . 109.475 no C65 . C70 . H703 . 109.467 no H701 . C70 . H703 . 109.476 no H702 . C70 . H703 . 109.476 no C67 . C71 . H711 . 109.467 no C67 . C71 . H712 . 109.466 no H711 . C71 . H712 . 109.475 no C67 . C71 . H713 . 109.467 no H711 . C71 . H713 . 109.476 no H712 . C71 . H713 . 109.476 no C69 . C72 . H721 . 109.467 no C69 . C72 . H722 . 109.467 no H721 . C72 . H722 . 109.476 no C69 . C72 . H723 . 109.467 no H721 . C72 . H723 . 109.476 no H722 . C72 . H723 . 109.476 no Ru2 . P104 . C73 . 117.10(11) yes Ru2 . P104 . C79 . 116.95(11) yes C73 . P104 . C79 . 101.69(16) yes Ru2 . P104 . C85 . 112.15(12) yes C73 . P104 . C85 . 103.09(16) yes C79 . P104 . C85 . 104.06(16) yes P104 . C73 . C74 . 118.3(3) yes P104 . C73 . C78 . 122.3(3) yes C74 . C73 . C78 . 119.4(3) yes C73 . C74 . C75 . 120.0(4) yes C73 . C74 . H741 . 120.020 no C75 . C74 . H741 . 120.020 no C74 . C75 . C76 . 120.3(4) yes C74 . C75 . H751 . 119.857 no C76 . C75 . H751 . 119.858 no C75 . C76 . C77 . 120.2(4) yes C75 . C76 . H761 . 119.920 no C77 . C76 . H761 . 119.920 no C76 . C77 . C78 . 120.3(4) yes C76 . C77 . H771 . 119.865 no C78 . C77 . H771 . 119.865 no C73 . C78 . C77 . 119.9(4) yes C73 . C78 . H781 . 120.066 no C77 . C78 . H781 . 120.066 no P104 . C79 . C80 . 118.1(3) yes P104 . C79 . C84 . 122.6(3) yes C80 . C79 . C84 . 119.3(3) yes C79 . C80 . C81 . 120.3(4) yes C79 . C80 . H801 . 119.873 no C81 . C80 . H801 . 119.873 no C80 . C81 . C82 . 119.7(4) yes C80 . C81 . H811 . 120.156 no C82 . C81 . H811 . 120.156 no C81 . C82 . C83 . 120.5(4) yes C81 . C82 . H821 . 119.754 no C83 . C82 . H821 . 119.754 no C82 . C83 . C84 . 120.2(4) yes C82 . C83 . H831 . 119.920 no C84 . C83 . H831 . 119.919 no C79 . C84 . C83 . 120.1(4) yes C79 . C84 . H841 . 119.949 no C83 . C84 . H841 . 119.950 no P104 . C85 . C86 . 118.1(3) yes P104 . C85 . C90 . 122.9(3) yes C86 . C85 . C90 . 118.9(3) yes C85 . C86 . C87 . 120.4(4) yes C85 . C86 . H861 . 119.824 no C87 . C86 . H861 . 119.824 no C86 . C87 . C88 . 120.4(4) yes C86 . C87 . H871 . 119.810 no C88 . C87 . H871 . 119.810 no C87 . C88 . C89 . 119.6(4) yes C87 . C88 . H881 . 120.214 no C89 . C88 . H881 . 120.214 no C88 . C89 . C90 . 120.9(4) yes C88 . C89 . H891 . 119.531 no C90 . C89 . H891 . 119.531 no C85 . C90 . C89 . 119.9(3) yes C85 . C90 . H901 . 120.071 no C89 . C90 . H901 . 120.071 no # Attachment '2.cif' data_cpd2 _database_code_depnum_ccdc_archive 'CCDC 257072' #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_special_details ; Geometric restraints were applied to the disordered solvent molecule. The C=O bond lengths were restrained to 1.21(2) \%A , the C-C bond lengths to 1.51(2) \%A and the O=C-C and C-C-C angles to 180\%. The carbene hydrogen atom H1 was located in a difference Fourier map and its coordinates and isotropic displacement parameter subsequently refined. All hydrogen atoms were postioned geometrically. The preferred orientations of the methyl H atoms were identified by examination of a difference Fourier map. This suggested that those ortho to a sulfur substituent adopted an orientation with one C-H bond trans to the S atom and their hydrogens were positioned accordingly. The methyl groups in the para positions appeared to be disordered and their hydrogen atoms were positioned assuming an arbitrary orientation. ; #============================================================= _cell_length_a 11.6056(2) _cell_angle_alpha 80.9584(8) _cell_length_b 13.4790(2) _cell_angle_beta 75.9086(8) _cell_length_c 16.3892(3) _cell_angle_gamma 81.6204(8) _cell_volume 2440.24(7) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'Ru ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B 'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 2 _chemical_formula_sum ' C57 H56 O P2 Ru S2 ' _chemical_formula_moiety ' C54 H50 P2 Ru S2, C3 H6 O ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 984.22 _cell_measurement_reflns_used 42120 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _exptl_crystal_description ' fragment ' _exptl_crystal_colour ' dark brown ' _exptl_crystal_size_min 0.14 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_max 0.26 _exptl_crystal_density_diffrn 1.339 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1024 _exptl_absorpt_coefficient_mu 0.512 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_T_max 0.93 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 42120 _reflns_number_total 11062 _diffrn_reflns_av_R_equivalents 0.067 _diffrn_reflns_theta_min 5.134 _diffrn_reflns_theta_max 27.454 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.454 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _reflns_limit_h_min -14 _reflns_limit_h_max 15 _reflns_limit_k_min -17 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 21 _refine_diff_density_min -0.86 _refine_diff_density_max 0.68 _refine_ls_number_reflns 6861 _refine_ls_number_restraints 12 _refine_ls_number_parameters 569 #_refine_ls_R_factor_ref 0.0354 _refine_ls_wR_factor_ref 0.0384 _refine_ls_goodness_of_fit_ref 1.1137 #_reflns_number_all 11062 _refine_ls_R_factor_all 0.0735 _refine_ls_wR_factor_all 0.0672 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 6861 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_gt 0.0384 _refine_ls_shift/su_max 0.039566 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.324 0.0628 0.133 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_occupancy _atom_site_refinement_disorder_group Ru1 Ru 0.02147(2) 0.265508(19) 0.270913(16) 0.0171 1.0000 Uani . . . S1 S 0.22343(7) 0.20092(6) 0.28105(5) 0.0209 1.0000 Uani . . . C1 C 0.2050(3) 0.2026(2) 0.38884(19) 0.0196 1.0000 Uani . . . C2 C 0.2946(3) 0.1606(2) 0.4333(2) 0.0254 1.0000 Uani . . . C3 C 0.2663(3) 0.1555(3) 0.5206(2) 0.0285 1.0000 Uani . . . C4 C 0.1535(3) 0.1917(3) 0.5673(2) 0.0280 1.0000 Uani . . . C5 C 0.0679(3) 0.2363(2) 0.5233(2) 0.0243 1.0000 Uani . . . C6 C 0.0923(3) 0.2415(2) 0.43365(19) 0.0205 1.0000 Uani . . . C7 C 0.0021(3) 0.2787(2) 0.38682(19) 0.0206 1.0000 Uani . . . C8 C 0.4152(3) 0.1170(3) 0.3863(2) 0.0344 1.0000 Uani . . . C9 C 0.1236(4) 0.1761(3) 0.6634(2) 0.0386 1.0000 Uani . . . S2 S -0.01909(7) 0.11987(6) 0.23383(5) 0.0233 1.0000 Uani . . . C10 C 0.0947(3) 0.0150(2) 0.2288(2) 0.0233 1.0000 Uani . . . C11 C 0.1469(3) -0.0180(3) 0.1491(2) 0.0297 1.0000 Uani . . . C12 C 0.2255(4) -0.1067(3) 0.1460(2) 0.0380 1.0000 Uani . . . C13 C 0.2548(3) -0.1625(3) 0.2175(3) 0.0386 1.0000 Uani . . . C14 C 0.2021(3) -0.1290(3) 0.2955(2) 0.0340 1.0000 Uani . . . C15 C 0.1214(3) -0.0420(2) 0.3030(2) 0.0262 1.0000 Uani . . . C16 C 0.1173(4) 0.0390(3) 0.0686(2) 0.0443 1.0000 Uani . . . C17 C 0.3428(5) -0.2575(3) 0.2118(4) 0.0621 1.0000 Uani . . . C18 C 0.0620(3) -0.0128(3) 0.3894(2) 0.0284 1.0000 Uani . . . P1 P -0.18207(7) 0.32164(6) 0.28131(5) 0.0177 1.0000 Uani . . . C19 C -0.2342(3) 0.4558(2) 0.28912(19) 0.0203 1.0000 Uani . . . C20 C -0.2962(3) 0.5170(2) 0.2337(2) 0.0242 1.0000 Uani . . . C21 C -0.3373(3) 0.6168(3) 0.2461(2) 0.0297 1.0000 Uani . . . C22 C -0.3186(3) 0.6566(2) 0.3138(2) 0.0282 1.0000 Uani . . . C23 C -0.2554(3) 0.5969(3) 0.3692(2) 0.0287 1.0000 Uani . . . C24 C -0.2135(3) 0.4980(3) 0.3565(2) 0.0270 1.0000 Uani . . . C25 C -0.2775(3) 0.2655(2) 0.38088(18) 0.0209 1.0000 Uani . . . C26 C -0.3781(3) 0.3200(3) 0.4251(2) 0.0275 1.0000 Uani . . . C27 C -0.4451(3) 0.2772(3) 0.5016(2) 0.0338 1.0000 Uani . . . C28 C -0.4114(3) 0.1800(3) 0.5354(2) 0.0349 1.0000 Uani . . . C29 C -0.3128(3) 0.1242(3) 0.4918(2) 0.0342 1.0000 Uani . . . C30 C -0.2464(3) 0.1663(3) 0.4146(2) 0.0299 1.0000 Uani . . . C31 C -0.2526(3) 0.2959(2) 0.19877(18) 0.0194 1.0000 Uani . . . C32 C -0.3751(3) 0.2909(2) 0.2138(2) 0.0244 1.0000 Uani . . . C33 C -0.4273(3) 0.2752(3) 0.1498(2) 0.0282 1.0000 Uani . . . C34 C -0.3568(3) 0.2651(3) 0.0690(2) 0.0288 1.0000 Uani . . . C35 C -0.2347(3) 0.2700(3) 0.0530(2) 0.0287 1.0000 Uani . . . C36 C -0.1819(3) 0.2853(2) 0.11751(19) 0.0234 1.0000 Uani . . . P2 P 0.11394(7) 0.41252(6) 0.21686(5) 0.0182 1.0000 Uani . . . C37 C 0.0349(3) 0.5295(2) 0.17385(18) 0.0219 1.0000 Uani . . . C38 C 0.0439(3) 0.6262(3) 0.1906(2) 0.0287 1.0000 Uani . . . C39 C -0.0104(4) 0.7112(3) 0.1478(2) 0.0347 1.0000 Uani . . . C40 C -0.0735(3) 0.7007(3) 0.0893(2) 0.0350 1.0000 Uani . . . C41 C -0.0828(3) 0.6057(3) 0.0719(2) 0.0342 1.0000 Uani . . . C42 C -0.0297(3) 0.5207(3) 0.1139(2) 0.0272 1.0000 Uani . . . C43 C 0.2284(3) 0.3910(2) 0.11902(19) 0.0220 1.0000 Uani . . . C44 C 0.2860(3) 0.4723(3) 0.0709(2) 0.0276 1.0000 Uani . . . C45 C 0.3684(3) 0.4587(3) -0.0049(2) 0.0335 1.0000 Uani . . . C46 C 0.3938(3) 0.3650(3) -0.0329(2) 0.0349 1.0000 Uani . . . C47 C 0.3368(3) 0.2840(3) 0.0135(2) 0.0318 1.0000 Uani . . . C48 C 0.2531(3) 0.2969(3) 0.0894(2) 0.0260 1.0000 Uani . . . C49 C 0.1909(3) 0.4557(2) 0.28699(19) 0.0219 1.0000 Uani . . . C50 C 0.3147(3) 0.4494(3) 0.2725(2) 0.0273 1.0000 Uani . . . C51 C 0.3679(3) 0.4821(3) 0.3295(2) 0.0379 1.0000 Uani . . . C52 C 0.2984(4) 0.5210(3) 0.4015(2) 0.0372 1.0000 Uani . . . C53 C 0.1749(3) 0.5269(3) 0.4168(2) 0.0344 1.0000 Uani . . . C54 C 0.1221(3) 0.4940(3) 0.3600(2) 0.0279 1.0000 Uani . . . O1 O 0.3815(7) 0.1346(6) 0.8557(5) 0.118(3) 0.690(10) Uiso D P 1 C55 C 0.3995(7) 0.0455(6) 0.8432(6) 0.064(2) 0.690(10) Uiso D P 1 C56 C 0.3218(11) -0.0009(9) 0.8023(8) 0.088(3) 0.690(10) Uiso D P 1 C57 C 0.5124(11) -0.0203(9) 0.8571(7) 0.085(4) 0.690(10) Uiso D P 1 O11 O 0.4199(17) 0.1134(15) 0.7512(12) 0.133(8) 0.310(10) Uiso D P 2 C65 C 0.4003(13) 0.0354(13) 0.8004(12) 0.067(5) 0.310(10) Uiso D P 2 C66 C 0.2795(16) -0.0030(14) 0.8253(12) 0.058(5) 0.310(10) Uiso D P 2 C67 C 0.475(3) 0.002(2) 0.8675(17) 0.107(11) 0.310(10) Uiso D P 2 H1 H -0.075(3) 0.299(3) 0.422(2) 0.024(9) 1.0000 Uiso . . . H31 H 0.3291 0.1246 0.5522 0.0357 1.0000 Uiso . . . H51 H -0.0119 0.2652 0.5548 0.0298 1.0000 Uiso . . . H81 H 0.4670 0.0909 0.4274 0.0405 1.0000 Uiso . . . H82 H 0.4536 0.1708 0.3434 0.0405 1.0000 Uiso . . . H83 H 0.4049 0.0603 0.3568 0.0405 1.0000 Uiso . . . H91 H 0.0399 0.2068 0.6850 0.0486 1.0000 Uiso . . . H92 H 0.1804 0.2091 0.6846 0.0486 1.0000 Uiso . . . H93 H 0.1306 0.1020 0.6839 0.0486 1.0000 Uiso . . . H121 H 0.2620 -0.1308 0.0897 0.0444 1.0000 Uiso . . . H141 H 0.2228 -0.1687 0.3478 0.0398 1.0000 Uiso . . . H161 H 0.1630 0.0039 0.0192 0.0534 1.0000 Uiso . . . H162 H 0.1395 0.1094 0.0610 0.0534 1.0000 Uiso . . . H163 H 0.0296 0.0416 0.0723 0.0534 1.0000 Uiso . . . H171 H 0.3524 -0.2872 0.2699 0.0696 1.0000 Uiso . . . H172 H 0.4219 -0.2402 0.1758 0.0696 1.0000 Uiso . . . H173 H 0.3120 -0.3077 0.1858 0.0696 1.0000 Uiso . . . H181 H 0.0927 -0.0623 0.4335 0.0339 1.0000 Uiso . . . H182 H 0.0801 0.0564 0.3932 0.0339 1.0000 Uiso . . . H183 H -0.0264 -0.0131 0.3991 0.0339 1.0000 Uiso . . . H201 H -0.3113 0.4891 0.1847 0.0287 1.0000 Uiso . . . H211 H -0.3810 0.6604 0.2055 0.0356 1.0000 Uiso . . . H221 H -0.3504 0.7280 0.3230 0.0326 1.0000 Uiso . . . H231 H -0.2404 0.6255 0.4180 0.0352 1.0000 Uiso . . . H241 H -0.1674 0.4556 0.3961 0.0325 1.0000 Uiso . . . H261 H -0.4027 0.3909 0.4016 0.0315 1.0000 Uiso . . . H271 H -0.5178 0.3171 0.5323 0.0379 1.0000 Uiso . . . H281 H -0.4583 0.1501 0.5912 0.0408 1.0000 Uiso . . . H291 H -0.2890 0.0533 0.5157 0.0397 1.0000 Uiso . . . H301 H -0.1757 0.1251 0.3831 0.0339 1.0000 Uiso . . . H321 H -0.4263 0.2989 0.2716 0.0291 1.0000 Uiso . . . H331 H -0.5153 0.2711 0.1617 0.0352 1.0000 Uiso . . . H341 H -0.3941 0.2544 0.0226 0.0368 1.0000 Uiso . . . H351 H -0.1840 0.2625 -0.0050 0.0341 1.0000 Uiso . . . H361 H -0.0938 0.2887 0.1056 0.0278 1.0000 Uiso . . . H381 H 0.0892 0.6346 0.2333 0.0333 1.0000 Uiso . . . H391 H -0.0033 0.7803 0.1599 0.0385 1.0000 Uiso . . . H401 H -0.1125 0.7619 0.0593 0.0377 1.0000 Uiso . . . H411 H -0.1280 0.5981 0.0290 0.0404 1.0000 Uiso . . . H421 H -0.0375 0.4521 0.1012 0.0332 1.0000 Uiso . . . H441 H 0.2679 0.5403 0.0910 0.0327 1.0000 Uiso . . . H451 H 0.4093 0.5171 -0.0392 0.0386 1.0000 Uiso . . . H461 H 0.4539 0.3555 -0.0871 0.0400 1.0000 Uiso . . . H471 H 0.3554 0.2163 -0.0073 0.0380 1.0000 Uiso . . . H481 H 0.2110 0.2386 0.1225 0.0310 1.0000 Uiso . . . H501 H 0.3658 0.4213 0.2210 0.0334 1.0000 Uiso . . . H511 H 0.4570 0.4775 0.3184 0.0484 1.0000 Uiso . . . H521 H 0.3372 0.5446 0.4421 0.0482 1.0000 Uiso . . . H531 H 0.1240 0.5548 0.4685 0.0422 1.0000 Uiso . . . H541 H 0.0330 0.4978 0.3716 0.0337 1.0000 Uiso . . . H561 H 0.2500 0.0480 0.7959 0.1060 0.690 Uiso . . 1 H562 H 0.2956 -0.0641 0.8385 0.1060 0.690 Uiso . . 1 H563 H 0.3679 -0.0175 0.7452 0.1060 0.690 Uiso . . 1 H571 H 0.5580 0.0171 0.8846 0.1019 0.690 Uiso . . 1 H572 H 0.4907 -0.0839 0.8946 0.1019 0.690 Uiso . . 1 H573 H 0.5630 -0.0373 0.8013 0.1019 0.690 Uiso . . 1 H661 H 0.2354 0.0212 0.7793 0.0701 0.310 Uiso . . 2 H662 H 0.2330 0.0229 0.8791 0.0701 0.310 Uiso . . 2 H663 H 0.2899 -0.0786 0.8341 0.0701 0.310 Uiso . . 2 H671 H 0.5539 0.0297 0.8473 0.1287 0.310 Uiso . . 2 H672 H 0.4315 0.0279 0.9219 0.1287 0.310 Uiso . . 2 H673 H 0.4885 -0.0736 0.8769 0.1287 0.310 Uiso . . 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 0.01616(12) 0.01668(12) 0.01811(12) -0.00252(9) -0.00468(9) 0.00062(9) S1 0.0173(4) 0.0222(4) 0.0226(4) -0.0024(3) -0.0055(3) 0.0012(3) C1 0.0231(16) 0.0139(14) 0.0227(14) 0.0009(11) -0.0078(12) -0.0038(12) C2 0.0241(16) 0.0234(17) 0.0303(16) 0.0029(13) -0.0111(13) -0.0062(13) C3 0.0295(18) 0.0307(18) 0.0289(17) 0.0049(14) -0.0168(14) -0.0070(14) C4 0.0360(19) 0.0292(18) 0.0243(16) 0.0004(13) -0.0159(14) -0.0100(14) C5 0.0326(17) 0.0193(15) 0.0225(15) -0.0032(12) -0.0066(13) -0.0063(13) C6 0.0230(15) 0.0157(14) 0.0240(15) -0.0003(11) -0.0077(12) -0.0043(12) C7 0.0207(15) 0.0179(15) 0.0223(15) -0.0030(12) -0.0032(12) -0.0015(12) C8 0.0187(16) 0.043(2) 0.039(2) 0.0043(16) -0.0112(14) 0.0010(15) C9 0.046(2) 0.048(2) 0.0272(18) 0.0010(16) -0.0170(16) -0.0148(18) S2 0.0213(4) 0.0202(4) 0.0304(4) -0.0064(3) -0.0094(3) 0.0010(3) C10 0.0231(16) 0.0197(15) 0.0294(16) -0.0089(12) -0.0076(13) -0.0004(12) C11 0.0324(18) 0.0228(17) 0.0341(18) -0.0078(14) -0.0069(14) -0.0002(14) C12 0.038(2) 0.032(2) 0.041(2) -0.0151(16) -0.0004(16) 0.0021(16) C13 0.0316(19) 0.0249(19) 0.056(2) -0.0098(17) -0.0058(17) 0.0068(15) C14 0.0285(18) 0.0247(18) 0.046(2) -0.0004(15) -0.0091(15) 0.0026(14) C15 0.0232(16) 0.0228(16) 0.0330(17) -0.0013(13) -0.0075(13) -0.0047(13) C16 0.061(3) 0.041(2) 0.0311(19) -0.0126(16) -0.0125(18) 0.005(2) C17 0.056(3) 0.035(2) 0.083(4) -0.011(2) -0.007(2) 0.023(2) C18 0.0345(18) 0.0216(17) 0.0287(16) -0.0007(13) -0.0076(14) -0.0042(14) P1 0.0155(4) 0.0193(4) 0.0177(4) -0.0032(3) -0.0037(3) 0.0004(3) C19 0.0160(14) 0.0207(15) 0.0227(14) -0.0035(12) -0.0013(11) -0.0017(11) C20 0.0242(16) 0.0231(16) 0.0244(15) -0.0011(12) -0.0064(12) 0.0000(13) C21 0.0314(18) 0.0228(17) 0.0348(18) -0.0025(14) -0.0131(14) 0.0055(14) C22 0.0246(17) 0.0223(17) 0.0345(18) -0.0065(13) 0.0007(13) -0.0015(13) C23 0.0325(18) 0.0257(17) 0.0298(17) -0.0100(14) -0.0076(14) -0.0014(14) C24 0.0278(17) 0.0261(17) 0.0274(16) -0.0046(13) -0.0077(13) -0.0007(13) C25 0.0193(15) 0.0242(16) 0.0189(14) -0.0013(12) -0.0045(11) -0.0025(12) C26 0.0257(17) 0.0276(17) 0.0255(16) -0.0010(13) -0.0020(13) 0.0004(13) C27 0.0312(19) 0.036(2) 0.0277(17) -0.0030(14) 0.0037(14) -0.0008(15) C28 0.0324(19) 0.045(2) 0.0247(17) 0.0037(15) -0.0029(14) -0.0106(16) C29 0.0314(19) 0.0323(19) 0.0355(19) 0.0076(15) -0.0073(15) -0.0053(15) C30 0.0237(17) 0.0292(18) 0.0319(17) -0.0006(14) -0.0015(13) 0.0016(14) C31 0.0176(14) 0.0170(14) 0.0217(14) 0.0011(11) -0.0042(11) 0.0000(11) C32 0.0217(15) 0.0244(16) 0.0268(15) -0.0062(13) -0.0041(12) -0.0011(12) C33 0.0207(16) 0.0316(18) 0.0357(18) -0.0095(14) -0.0087(13) -0.0046(13) C34 0.0330(18) 0.0302(18) 0.0288(17) -0.0066(14) -0.0170(14) -0.0018(14) C35 0.0296(18) 0.0355(19) 0.0201(15) -0.0057(13) -0.0060(13) 0.0024(14) C36 0.0226(15) 0.0236(16) 0.0234(15) -0.0029(12) -0.0044(12) -0.0019(12) P2 0.0175(4) 0.0201(4) 0.0169(3) -0.0026(3) -0.0044(3) -0.0002(3) C37 0.0173(14) 0.0254(16) 0.0189(14) 0.0008(12) 0.0002(11) 0.0000(12) C38 0.0366(19) 0.0257(17) 0.0209(15) -0.0031(13) -0.0040(13) 0.0020(14) C39 0.045(2) 0.0252(18) 0.0262(17) -0.0003(14) 0.0001(15) 0.0049(15) C40 0.0261(18) 0.036(2) 0.0325(18) 0.0099(15) -0.0021(14) 0.0077(15) C41 0.0240(17) 0.044(2) 0.0334(18) 0.0043(16) -0.0115(14) -0.0003(15) C42 0.0230(16) 0.0308(18) 0.0291(16) -0.0002(14) -0.0107(13) -0.0033(13) C43 0.0188(15) 0.0271(17) 0.0203(14) -0.0027(12) -0.0076(11) 0.0017(12) C44 0.0221(16) 0.0306(18) 0.0290(17) -0.0021(14) -0.0051(13) -0.0021(13) C45 0.0220(17) 0.050(2) 0.0247(16) 0.0045(15) -0.0028(13) -0.0050(15) C46 0.0213(17) 0.060(3) 0.0185(15) -0.0043(15) -0.0018(13) 0.0052(16) C47 0.0286(18) 0.042(2) 0.0245(16) -0.0090(14) -0.0100(13) 0.0096(15) C48 0.0271(17) 0.0286(17) 0.0218(15) -0.0019(13) -0.0088(13) 0.0027(13) C49 0.0255(16) 0.0183(15) 0.0231(15) -0.0004(12) -0.0097(12) -0.0016(12) C50 0.0241(16) 0.0265(17) 0.0330(17) -0.0059(14) -0.0089(13) -0.0020(13) C51 0.033(2) 0.044(2) 0.044(2) -0.0066(17) -0.0230(17) -0.0023(16) C52 0.048(2) 0.040(2) 0.0326(18) -0.0077(16) -0.0232(17) -0.0071(17) C53 0.042(2) 0.038(2) 0.0256(17) -0.0060(15) -0.0118(15) -0.0034(16) C54 0.0278(17) 0.0340(19) 0.0224(15) -0.0043(13) -0.0063(13) -0.0035(14) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 . S1 . 2.4143(8) yes Ru1 . C7 . 1.891(3) yes Ru1 . S2 . 2.2866(8) yes Ru1 . P1 . 2.3463(8) yes Ru1 . P2 . 2.3385(8) yes S1 . C1 . 1.730(3) yes C1 . C2 . 1.414(4) yes C1 . C6 . 1.407(4) yes C2 . C3 . 1.380(5) yes C2 . C8 . 1.509(5) yes C3 . C4 . 1.408(5) yes C3 . H31 . 1.000 no C4 . C5 . 1.381(5) yes C4 . C9 . 1.514(5) yes C5 . C6 . 1.419(4) yes C5 . H51 . 1.000 no C6 . C7 . 1.433(4) yes C7 . H1 . 0.97(4) no C8 . H81 . 1.000 no C8 . H82 . 1.000 no C8 . H83 . 1.000 no C9 . H91 . 1.000 no C9 . H92 . 1.000 no C9 . H93 . 1.000 no S2 . C10 . 1.786(3) yes C10 . C11 . 1.412(5) yes C10 . C15 . 1.409(4) yes C11 . C12 . 1.394(5) yes C11 . C16 . 1.508(5) yes C12 . C13 . 1.377(6) yes C12 . H121 . 1.000 no C13 . C14 . 1.390(5) yes C13 . C17 . 1.517(5) yes C14 . C15 . 1.392(5) yes C14 . H141 . 1.000 no C15 . C18 . 1.502(5) yes C16 . H161 . 1.000 no C16 . H162 . 1.000 no C16 . H163 . 1.000 no C17 . H171 . 1.000 no C17 . H172 . 1.000 no C17 . H173 . 1.000 no C18 . H181 . 1.000 no C18 . H182 . 1.000 no C18 . H183 . 1.000 no P1 . C19 . 1.836(3) yes P1 . C25 . 1.854(3) yes P1 . C31 . 1.842(3) yes C19 . C20 . 1.390(4) yes C19 . C24 . 1.403(4) yes C20 . C21 . 1.389(5) yes C20 . H201 . 1.000 no C21 . C22 . 1.380(5) yes C21 . H211 . 1.000 no C22 . C23 . 1.390(5) yes C22 . H221 . 1.000 no C23 . C24 . 1.381(5) yes C23 . H231 . 1.000 no C24 . H241 . 1.000 no C25 . C26 . 1.391(4) yes C25 . C30 . 1.396(4) yes C26 . C27 . 1.392(5) yes C26 . H261 . 1.000 no C27 . C28 . 1.381(5) yes C27 . H271 . 1.000 no C28 . C29 . 1.380(5) yes C28 . H281 . 1.000 no C29 . C30 . 1.395(5) yes C29 . H291 . 1.000 no C30 . H301 . 1.000 no C31 . C32 . 1.392(4) yes C31 . C36 . 1.400(4) yes C32 . C33 . 1.390(4) yes C32 . H321 . 1.000 no C33 . C34 . 1.392(5) yes C33 . H331 . 1.000 no C34 . C35 . 1.386(5) yes C34 . H341 . 1.000 no C35 . C36 . 1.399(4) yes C35 . H351 . 1.000 no C36 . H361 . 1.000 no P2 . C37 . 1.835(3) yes P2 . C43 . 1.848(3) yes P2 . C49 . 1.822(3) yes C37 . C38 . 1.397(5) yes C37 . C42 . 1.401(4) yes C38 . C39 . 1.398(5) yes C38 . H381 . 1.000 no C39 . C40 . 1.376(6) yes C39 . H391 . 1.000 no C40 . C41 . 1.379(6) yes C40 . H401 . 1.000 no C41 . C42 . 1.385(5) yes C41 . H411 . 1.000 no C42 . H421 . 1.000 no C43 . C44 . 1.398(5) yes C43 . C48 . 1.395(5) yes C44 . C45 . 1.390(5) yes C44 . H441 . 1.000 no C45 . C46 . 1.379(6) yes C45 . H451 . 1.000 no C46 . C47 . 1.383(5) yes C46 . H461 . 1.000 no C47 . C48 . 1.396(5) yes C47 . H471 . 1.000 no C48 . H481 . 1.000 no C49 . C50 . 1.391(4) yes C49 . C54 . 1.394(4) yes C50 . C51 . 1.391(5) yes C50 . H501 . 1.000 no C51 . C52 . 1.388(6) yes C51 . H511 . 1.000 no C52 . C53 . 1.387(5) yes C52 . H521 . 1.000 no C53 . C54 . 1.387(5) yes C53 . H531 . 1.000 no C54 . H541 . 1.000 no O1 . C55 . 1.230(9) yes C55 . C56 . 1.498(12) yes C55 . C57 . 1.516(12) yes C56 . H561 . 1.000 no C56 . H562 . 1.000 no C56 . H563 . 1.000 no C57 . H571 . 1.000 no C57 . H572 . 1.000 no C57 . H573 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 . Ru1 . C7 . 83.17(10) yes S1 . Ru1 . S2 . 94.57(3) yes C7 . Ru1 . S2 . 119.55(10) yes S1 . Ru1 . P1 . 172.10(3) yes C7 . Ru1 . P1 . 89.58(10) yes S2 . Ru1 . P1 . 86.24(3) yes S1 . Ru1 . P2 . 80.88(3) yes C7 . Ru1 . P2 . 96.46(10) yes S2 . Ru1 . P2 . 143.05(3) yes P1 . Ru1 . P2 . 103.16(3) yes Ru1 . S1 . C1 . 97.78(11) yes S1 . C1 . C2 . 122.9(2) yes S1 . C1 . C6 . 117.3(2) yes C2 . C1 . C6 . 119.7(3) yes C1 . C2 . C3 . 118.3(3) yes C1 . C2 . C8 . 120.2(3) yes C3 . C2 . C8 . 121.3(3) yes C2 . C3 . C4 . 123.3(3) yes C2 . C3 . H31 . 118.361 no C4 . C3 . H31 . 118.361 no C3 . C4 . C5 . 118.1(3) yes C3 . C4 . C9 . 121.1(3) yes C5 . C4 . C9 . 120.6(3) yes C4 . C5 . C6 . 120.5(3) yes C4 . C5 . H51 . 119.761 no C6 . C5 . H51 . 119.761 no C1 . C6 . C5 . 120.0(3) yes C1 . C6 . C7 . 118.0(3) yes C5 . C6 . C7 . 121.8(3) yes Ru1 . C7 . C6 . 123.4(2) yes Ru1 . C7 . H1 . 122(2) no C6 . C7 . H1 . 113(2) no C2 . C8 . H81 . 109.467 no C2 . C8 . H82 . 109.466 no H81 . C8 . H82 . 109.476 no C2 . C8 . H83 . 109.467 no H81 . C8 . H83 . 109.476 no H82 . C8 . H83 . 109.476 no C4 . C9 . H91 . 109.467 no C4 . C9 . H92 . 109.466 no H91 . C9 . H92 . 109.476 no C4 . C9 . H93 . 109.466 no H91 . C9 . H93 . 109.476 no H92 . C9 . H93 . 109.476 no Ru1 . S2 . C10 . 117.68(11) yes S2 . C10 . C11 . 118.2(2) yes S2 . C10 . C15 . 121.3(2) yes C11 . C10 . C15 . 120.0(3) yes C10 . C11 . C12 . 118.5(3) yes C10 . C11 . C16 . 121.5(3) yes C12 . C11 . C16 . 120.0(3) yes C11 . C12 . C13 . 122.5(3) yes C11 . C12 . H121 . 118.737 no C13 . C12 . H121 . 118.737 no C12 . C13 . C14 . 118.2(3) yes C12 . C13 . C17 . 121.2(4) yes C14 . C13 . C17 . 120.6(4) yes C13 . C14 . C15 . 122.1(3) yes C13 . C14 . H141 . 118.926 no C15 . C14 . H141 . 118.926 no C10 . C15 . C14 . 118.7(3) yes C10 . C15 . C18 . 121.6(3) yes C14 . C15 . C18 . 119.7(3) yes C11 . C16 . H161 . 109.467 no C11 . C16 . H162 . 109.467 no H161 . C16 . H162 . 109.476 no C11 . C16 . H163 . 109.466 no H161 . C16 . H163 . 109.475 no H162 . C16 . H163 . 109.476 no C13 . C17 . H171 . 109.467 no C13 . C17 . H172 . 109.467 no H171 . C17 . H172 . 109.476 no C13 . C17 . H173 . 109.466 no H171 . C17 . H173 . 109.476 no H172 . C17 . H173 . 109.476 no C15 . C18 . H181 . 109.467 no C15 . C18 . H182 . 109.467 no H181 . C18 . H182 . 109.476 no C15 . C18 . H183 . 109.466 no H181 . C18 . H183 . 109.476 no H182 . C18 . H183 . 109.476 no Ru1 . P1 . C19 . 119.12(10) yes Ru1 . P1 . C25 . 112.28(10) yes C19 . P1 . C25 . 99.13(14) yes Ru1 . P1 . C31 . 118.23(10) yes C19 . P1 . C31 . 102.09(14) yes C25 . P1 . C31 . 103.23(14) yes P1 . C19 . C20 . 123.8(2) yes P1 . C19 . C24 . 118.0(2) yes C20 . C19 . C24 . 118.2(3) yes C19 . C20 . C21 . 120.3(3) yes C19 . C20 . H201 . 119.845 no C21 . C20 . H201 . 119.845 no C20 . C21 . C22 . 120.8(3) yes C20 . C21 . H211 . 119.607 no C22 . C21 . H211 . 119.607 no C21 . C22 . C23 . 119.7(3) yes C21 . C22 . H221 . 120.139 no C23 . C22 . H221 . 120.139 no C22 . C23 . C24 . 119.5(3) yes C22 . C23 . H231 . 120.243 no C24 . C23 . H231 . 120.243 no C19 . C24 . C23 . 121.4(3) yes C19 . C24 . H241 . 119.276 no C23 . C24 . H241 . 119.275 no P1 . C25 . C26 . 122.2(2) yes P1 . C25 . C30 . 119.5(2) yes C26 . C25 . C30 . 118.3(3) yes C25 . C26 . C27 . 120.8(3) yes C25 . C26 . H261 . 119.576 no C27 . C26 . H261 . 119.576 no C26 . C27 . C28 . 120.3(3) yes C26 . C27 . H271 . 119.864 no C28 . C27 . H271 . 119.864 no C27 . C28 . C29 . 119.7(3) yes C27 . C28 . H281 . 120.149 no C29 . C28 . H281 . 120.149 no C28 . C29 . C30 . 120.2(3) yes C28 . C29 . H291 . 119.909 no C30 . C29 . H291 . 119.909 no C25 . C30 . C29 . 120.7(3) yes C25 . C30 . H301 . 119.648 no C29 . C30 . H301 . 119.648 no P1 . C31 . C32 . 121.9(2) yes P1 . C31 . C36 . 119.0(2) yes C32 . C31 . C36 . 119.0(3) yes C31 . C32 . C33 . 121.0(3) yes C31 . C32 . H321 . 119.505 no C33 . C32 . H321 . 119.505 no C32 . C33 . C34 . 119.8(3) yes C32 . C33 . H331 . 120.102 no C34 . C33 . H331 . 120.102 no C33 . C34 . C35 . 119.9(3) yes C33 . C34 . H341 . 120.044 no C35 . C34 . H341 . 120.044 no C34 . C35 . C36 . 120.4(3) yes C34 . C35 . H351 . 119.824 no C36 . C35 . H351 . 119.824 no C31 . C36 . C35 . 119.9(3) yes C31 . C36 . H361 . 120.045 no C35 . C36 . H361 . 120.045 no Ru1 . P2 . C37 . 122.75(10) yes Ru1 . P2 . C43 . 109.53(11) yes C37 . P2 . C43 . 97.39(13) yes Ru1 . P2 . C49 . 115.41(10) yes C37 . P2 . C49 . 103.36(14) yes C43 . P2 . C49 . 105.97(14) yes P2 . C37 . C38 . 124.7(2) yes P2 . C37 . C42 . 116.7(2) yes C38 . C37 . C42 . 118.3(3) yes C37 . C38 . C39 . 120.1(3) yes C37 . C38 . H381 . 119.969 no C39 . C38 . H381 . 119.969 no C38 . C39 . C40 . 120.5(3) yes C38 . C39 . H391 . 119.727 no C40 . C39 . H391 . 119.728 no C39 . C40 . C41 . 120.0(3) yes C39 . C40 . H401 . 120.002 no C41 . C40 . H401 . 120.003 no C40 . C41 . C42 . 120.2(3) yes C40 . C41 . H411 . 119.921 no C42 . C41 . H411 . 119.920 no C37 . C42 . C41 . 120.9(3) yes C37 . C42 . H421 . 119.554 no C41 . C42 . H421 . 119.554 no P2 . C43 . C44 . 119.3(2) yes P2 . C43 . C48 . 121.4(2) yes C44 . C43 . C48 . 119.3(3) yes C43 . C44 . C45 . 120.2(3) yes C43 . C44 . H441 . 119.905 no C45 . C44 . H441 . 119.905 no C44 . C45 . C46 . 120.1(3) yes C44 . C45 . H451 . 119.942 no C46 . C45 . H451 . 119.942 no C45 . C46 . C47 . 120.4(3) yes C45 . C46 . H461 . 119.784 no C47 . C46 . H461 . 119.784 no C46 . C47 . C48 . 120.0(3) yes C46 . C47 . H471 . 120.006 no C48 . C47 . H471 . 120.006 no C43 . C48 . C47 . 120.0(3) yes C43 . C48 . H481 . 119.999 no C47 . C48 . H481 . 119.999 no P2 . C49 . C50 . 123.2(2) yes P2 . C49 . C54 . 118.2(2) yes C50 . C49 . C54 . 118.6(3) yes C49 . C50 . C51 . 120.3(3) yes C49 . C50 . H501 . 119.865 no C51 . C50 . H501 . 119.864 no C50 . C51 . C52 . 120.6(3) yes C50 . C51 . H511 . 119.694 no C52 . C51 . H511 . 119.694 no C51 . C52 . C53 . 119.5(3) yes C51 . C52 . H521 . 120.232 no C53 . C52 . H521 . 120.232 no C52 . C53 . C54 . 119.7(3) yes C52 . C53 . H531 . 120.140 no C54 . C53 . H531 . 120.140 no C49 . C54 . C53 . 121.3(3) yes C49 . C54 . H541 . 119.362 no C53 . C54 . H541 . 119.362 no O1 . C55 . C56 . 122.7(8) yes O1 . C55 . C57 . 121.3(8) yes C56 . C55 . C57 . 115.4(8) yes C55 . C56 . H561 . 109.473 no C55 . C56 . H562 . 109.457 no H561 . C56 . H562 . 109.472 no C55 . C56 . H563 . 109.470 no H561 . C56 . H563 . 109.483 no H562 . C56 . H563 . 109.472 no C55 . C57 . H571 . 109.431 no C55 . C57 . H572 . 109.470 no H571 . C57 . H572 . 109.466 no C55 . C57 . H573 . 109.473 no H571 . C57 . H573 . 109.464 no H572 . C57 . H573 . 109.524 no O11 . C65 . C66 . 122.3(13) yes O11 . C65 . C67 . 118.9(14) yes C66 . C65 . C67 . 113.3(13) yes C65 . C66 . H661 . 109.468 no C65 . C66 . H662 . 109.465 no C65 . C66 . H663 . 109.486 no H661 . C66 . H662 . 109.455 no H661 . C66 . H663 . 109.469 no H662 . C66 . H663 . 109.484 no C65 . C67 . H671 . 109.482 no C65 . C67 . H672 . 109.433 no C65 . C67 . H673 . 109.383 no H671 . C67 . H672 . 109.588 no H671 . C67 . H673 . 109.505 no H672 . C67 . H673 . 109.435 no # Attachment '3.cif' data_Cpd3 _database_code_depnum_ccdc_archive 'CCDC 257073' #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_specail_details ; Geometric restraints were applied to the disordered solvent molecules. C-C bond lengths were restrained to 1.54(2) \%A and C-C-C bond angles to 112(2) \%. Similarity restrains were applied to the thermal displacement paramters of directly-bonded apirs of C atoms All hydrogen atoms were postioned geometrically. The preferred orientations of the methyl H atoms were identified by examination of a difference Fourier map. This suggested that those ortho to a sulfur substituent adopted an orientation with one C-H bond trans to the S atom and their hydrogens were positioned accordingly. The methyl groups in the para positions appeared to be disordered and their hydrogen atoms were positioned assuming an arbitrary orientation. ; #============================================================= _cell_length_a 10.9358(2) _cell_angle_alpha 100.0944(6) _cell_length_b 13.5984(2) _cell_angle_beta 103.0326(6) _cell_length_c 23.3454(4) _cell_angle_gamma 103.5247(6) _cell_volume 3191.77(9) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'Ru ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B 'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 2 _chemical_formula_sum ' C75 H84 P2 Ru S3 ' _chemical_formula_moiety ' C63 H60 P2 Ru S3, 2(C6 H12) ' _chemical_compound_source ; ? ; _chemical_formula_weight 1244.71 _cell_measurement_reflns_used 47600 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _exptl_crystal_description ' fragment ' _exptl_crystal_colour ' dark-brown ' _exptl_crystal_size_min 0.16 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_max 0.24 _exptl_crystal_density_diffrn 1.295 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1312 _exptl_absorpt_coefficient_mu 0.437 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_T_max 0.93 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 47600 _reflns_number_total 14495 _diffrn_reflns_av_R_equivalents 0.069 _diffrn_reflns_theta_min 5.098 _diffrn_reflns_theta_max 27.488 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.488 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _reflns_limit_h_min -14 _reflns_limit_h_max 13 _reflns_limit_k_min -17 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 30 _refine_diff_density_min -0.66 _refine_diff_density_max 1.35 _refine_ls_number_reflns 8061 _refine_ls_number_restraints 72 _refine_ls_number_parameters 720 #_refine_ls_R_factor_ref 0.0489 _refine_ls_wR_factor_ref 0.0567 _refine_ls_goodness_of_fit_ref 1.1180 #_reflns_number_all 14495 _refine_ls_R_factor_all 0.1028 _refine_ls_wR_factor_all 0.0953 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 8061 _refine_ls_R_factor_gt 0.0489 _refine_ls_wR_factor_gt 0.0567 _refine_ls_shift/su_max 0.023219 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.690 0.324 0.414 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_disorder_assembly _atom_site_refinement_disorder_group Ru1 Ru 0.50346(3) 0.30200(3) 0.216106(15) 0.0253 1.0000 Uani . . . . . S1 S 0.69305(11) 0.28111(9) 0.27676(5) 0.0351 1.0000 Uani . . . . . C1 C 0.7376(4) 0.3928(3) 0.33484(19) 0.0327 1.0000 Uani . . . . . C2 C 0.8583(5) 0.4251(4) 0.3801(2) 0.0398 1.0000 Uani . . . . . C3 C 0.8885(5) 0.5186(4) 0.4218(2) 0.0452 1.0000 Uani . . . . . C4 C 0.8044(5) 0.5818(4) 0.4214(2) 0.0440 1.0000 Uani . . . . . C5 C 0.6857(4) 0.5485(4) 0.3785(2) 0.0377 1.0000 Uani . . . . . C6 C 0.6478(4) 0.4542(3) 0.33443(18) 0.0310 1.0000 Uani . . . . . C7 C 0.5269(4) 0.4141(3) 0.2851(2) 0.0319 1.0000 Uani . . . . . S2 S 0.38950(11) 0.45592(9) 0.28727(5) 0.0336 1.0000 Uani . . . . . C8 C 0.3872(4) 0.5246(3) 0.35965(19) 0.0335 1.0000 Uani . . . . . C9 C 0.3854(4) 0.6294(4) 0.3657(2) 0.0374 1.0000 Uani . . . . . C10 C 0.3665(5) 0.6802(4) 0.4194(2) 0.0405 1.0000 Uani . . . . . C11 C 0.3485(5) 0.6306(4) 0.4652(2) 0.0457 1.0000 Uani . . . . . C12 C 0.3530(5) 0.5287(4) 0.4579(2) 0.0420 1.0000 Uani . . . . . C13 C 0.3706(5) 0.4733(4) 0.4053(2) 0.0370 1.0000 Uani . . . . . C14 C 0.9508(5) 0.3584(5) 0.3807(3) 0.0545 1.0000 Uani . . . . . C15 C 0.8452(6) 0.6864(5) 0.4661(3) 0.0630 1.0000 Uani . . . . . C16 C 0.4006(6) 0.6866(4) 0.3174(2) 0.0494 1.0000 Uani . . . . . C17 C 0.3210(7) 0.6860(5) 0.5206(3) 0.0629 1.0000 Uani . . . . . C18 C 0.3714(6) 0.3622(4) 0.3996(2) 0.0513 1.0000 Uani . . . . . S3 S 0.41203(10) 0.12360(8) 0.19768(5) 0.0317 1.0000 Uani . . . . . C19 C 0.5091(4) 0.0519(3) 0.2341(2) 0.0315 1.0000 Uani . . . . . C20 C 0.5661(5) -0.0111(3) 0.2001(3) 0.0425 1.0000 Uani . . . . . C21 C 0.6368(5) -0.0702(4) 0.2281(3) 0.0556 1.0000 Uani . . . . . C22 C 0.6532(5) -0.0707(4) 0.2883(3) 0.0591 1.0000 Uani . . . . . C23 C 0.5947(6) -0.0101(4) 0.3208(3) 0.0510 1.0000 Uani . . . . . C24 C 0.5219(5) 0.0512(4) 0.2951(2) 0.0408 1.0000 Uani . . . . . C25 C 0.5488(7) -0.0162(4) 0.1333(3) 0.0599 1.0000 Uani . . . . . C26 C 0.7335(8) -0.1343(6) 0.3182(5) 0.0967 1.0000 Uani . . . . . C27 C 0.4598(6) 0.1145(4) 0.3323(2) 0.0512 1.0000 Uani . . . . . P1 P 0.28619(10) 0.28778(8) 0.15321(5) 0.0249 1.0000 Uani . . . . . C28 C 0.2242(4) 0.3915(3) 0.12480(19) 0.0284 1.0000 Uani . . . . . C29 C 0.1728(4) 0.4544(3) 0.1615(2) 0.0331 1.0000 Uani . . . . . C30 C 0.1264(5) 0.5335(4) 0.1425(2) 0.0403 1.0000 Uani . . . . . C31 C 0.1283(5) 0.5506(4) 0.0861(2) 0.0407 1.0000 Uani . . . . . C32 C 0.1763(5) 0.4886(4) 0.0491(2) 0.0430 1.0000 Uani . . . . . C33 C 0.2225(4) 0.4094(4) 0.0678(2) 0.0352 1.0000 Uani . . . . . C34 C 0.2561(4) 0.1909(3) 0.08208(18) 0.0277 1.0000 Uani . . . . . C35 C 0.3280(4) 0.2154(4) 0.0415(2) 0.0352 1.0000 Uani . . . . . C36 C 0.3123(5) 0.1442(4) -0.0120(2) 0.0422 1.0000 Uani . . . . . C37 C 0.2275(5) 0.0450(4) -0.0242(2) 0.0445 1.0000 Uani . . . . . C38 C 0.1598(5) 0.0180(4) 0.0161(2) 0.0416 1.0000 Uani . . . . . C39 C 0.1718(4) 0.0901(3) 0.0691(2) 0.0341 1.0000 Uani . . . . . C40 C 0.1503(4) 0.2324(3) 0.18336(19) 0.0290 1.0000 Uani . . . . . C41 C 0.1748(4) 0.2106(3) 0.2401(2) 0.0324 1.0000 Uani . . . . . C42 C 0.0716(5) 0.1713(4) 0.2635(2) 0.0385 1.0000 Uani . . . . . C43 C -0.0566(4) 0.1546(4) 0.2301(2) 0.0415 1.0000 Uani . . . . . C44 C -0.0815(4) 0.1752(3) 0.1733(2) 0.0378 1.0000 Uani . . . . . C45 C 0.0204(4) 0.2138(3) 0.1500(2) 0.0334 1.0000 Uani . . . . . P2 P 0.63797(10) 0.41578(8) 0.17816(5) 0.0263 1.0000 Uani . . . . . C46 C 0.5741(4) 0.5110(3) 0.14370(19) 0.0310 1.0000 Uani . . . . . C47 C 0.5114(4) 0.5714(3) 0.1752(2) 0.0344 1.0000 Uani . . . . . C48 C 0.4699(5) 0.6497(4) 0.1540(2) 0.0395 1.0000 Uani . . . . . C49 C 0.4861(5) 0.6687(4) 0.0997(2) 0.0438 1.0000 Uani . . . . . C50 C 0.5449(5) 0.6088(4) 0.0670(2) 0.0458 1.0000 Uani . . . . . C51 C 0.5896(5) 0.5309(4) 0.0884(2) 0.0376 1.0000 Uani . . . . . C52 C 0.6873(4) 0.3419(3) 0.11792(18) 0.0282 1.0000 Uani . . . . . C53 C 0.7914(4) 0.3889(4) 0.0969(2) 0.0357 1.0000 Uani . . . . . C54 C 0.8240(5) 0.3327(4) 0.0496(2) 0.0378 1.0000 Uani . . . . . C55 C 0.7518(5) 0.2298(4) 0.0220(2) 0.0407 1.0000 Uani . . . . . C56 C 0.6503(5) 0.1821(4) 0.0434(2) 0.0393 1.0000 Uani . . . . . C57 C 0.6200(4) 0.2382(3) 0.0918(2) 0.0347 1.0000 Uani . . . . . C58 C 0.7970(4) 0.4985(3) 0.22909(18) 0.0302 1.0000 Uani . . . . . C59 C 0.9040(4) 0.4580(4) 0.2402(2) 0.0374 1.0000 Uani . . . . . C60 C 1.0221(4) 0.5195(4) 0.2820(2) 0.0461 1.0000 Uani . . . . . C61 C 1.0317(5) 0.6189(4) 0.3123(2) 0.0509 1.0000 Uani . . . . . C62 C 0.9271(5) 0.6593(4) 0.3023(2) 0.0480 1.0000 Uani . . . . . C63 C 0.8093(5) 0.5985(4) 0.2601(2) 0.0381 1.0000 Uani . . . . . C64 C 0.0094(10) 0.8482(8) 0.2131(4) 0.0598(18) 0.632(9) Uiso D U P 1 1 C65 C -0.1161(8) 0.7991(7) 0.1621(4) 0.0545(18) 0.632(9) Uiso D U P 1 1 C66 C -0.0924(8) 0.7356(6) 0.1078(4) 0.0491(17) 0.632(9) Uiso D U P 1 1 C67 C 0.0127(8) 0.7997(7) 0.0852(4) 0.0497(17) 0.632(9) Uiso D U P 1 1 C68 C 0.1398(9) 0.8478(8) 0.1358(4) 0.0527(18) 0.632(9) Uiso D U P 1 1 C69 C 0.1167(9) 0.9124(7) 0.1912(4) 0.0595(18) 0.632(9) Uiso D U P 1 1 C84 C 0.1515(16) 0.9011(14) 0.2437(8) 0.078(3) 0.368(9) Uiso D U P 1 2 C85 C 0.0004(18) 0.8787(17) 0.2180(8) 0.079(3) 0.368(9) Uiso D U P 1 2 C86 C -0.0382(17) 0.8778(15) 0.1516(8) 0.079(3) 0.368(9) Uiso D U P 1 2 C87 C 0.0235(17) 0.8081(15) 0.1147(8) 0.077(3) 0.368(9) Uiso D U P 1 2 C88 C 0.1711(17) 0.8353(18) 0.1414(8) 0.076(3) 0.368(9) Uiso D U P 1 2 C89 C 0.2102(17) 0.8315(14) 0.2073(8) 0.077(3) 0.368(9) Uiso D U P 1 2 C70 C 0.192(3) 0.081(2) 0.4173(17) 0.149(7) 0.400(17) Uiso D U P 2 1 C71 C 0.164(3) -0.035(2) 0.3903(12) 0.149(7) 0.400(17) Uiso D U P 2 1 C72 C 0.173(3) -0.095(2) 0.4382(15) 0.150(7) 0.400(17) Uiso D U P 2 1 C73 C 0.320(3) -0.063(2) 0.4693(16) 0.151(7) 0.400(17) Uiso D U P 2 1 C74 C 0.396(2) 0.046(2) 0.4706(15) 0.152(7) 0.400(17) Uiso D U P 2 1 C75 C 0.314(3) 0.121(2) 0.4712(15) 0.150(7) 0.400(17) Uiso D U P 2 1 C90 C 0.0819(15) 0.0385(12) 0.4270(8) 0.114(4) 0.600(17) Uiso D U P 2 2 C91 C 0.0704(16) -0.0743(12) 0.4211(8) 0.116(4) 0.600(17) Uiso D U P 2 2 C92 C 0.1660(16) -0.0970(13) 0.4707(8) 0.118(4) 0.600(17) Uiso D U P 2 2 C93 C 0.2999(16) -0.0273(13) 0.4956(9) 0.120(4) 0.600(17) Uiso D U P 2 2 C94 C 0.3211(16) 0.0857(13) 0.4834(8) 0.117(4) 0.600(17) Uiso D U P 2 2 C95 C 0.2200(17) 0.0923(14) 0.4276(9) 0.114(4) 0.600(17) Uiso D U P 2 2 H31 H 0.9743 0.5423 0.4537 0.0506 1.0000 Uiso . . . . . H51 H 0.6242 0.5926 0.3785 0.0454 1.0000 Uiso . . . . . H101 H 0.3661 0.7547 0.4248 0.0492 1.0000 Uiso . . . . . H121 H 0.3434 0.4931 0.4913 0.0521 1.0000 Uiso . . . . . H141 H 1.0312 0.3922 0.4154 0.0623 1.0000 Uiso . . . . . H142 H 0.9758 0.3507 0.3419 0.0623 1.0000 Uiso . . . . . H143 H 0.9069 0.2881 0.3853 0.0623 1.0000 Uiso . . . . . H151 H 0.7730 0.7203 0.4591 0.0669 1.0000 Uiso . . . . . H152 H 0.8637 0.6763 0.5083 0.0669 1.0000 Uiso . . . . . H153 H 0.9259 0.7318 0.4606 0.0669 1.0000 Uiso . . . . . H161 H 0.3963 0.7593 0.3312 0.0626 1.0000 Uiso . . . . . H162 H 0.4871 0.6887 0.3094 0.0626 1.0000 Uiso . . . . . H163 H 0.3286 0.6500 0.2795 0.0626 1.0000 Uiso . . . . . H171 H 0.3109 0.6386 0.5485 0.0771 1.0000 Uiso . . . . . H172 H 0.3954 0.7500 0.5418 0.0771 1.0000 Uiso . . . . . H173 H 0.2384 0.7062 0.5082 0.0771 1.0000 Uiso . . . . . H181 H 0.3581 0.3403 0.4370 0.0643 1.0000 Uiso . . . . . H182 H 0.4574 0.3550 0.3944 0.0643 1.0000 Uiso . . . . . H183 H 0.2993 0.3170 0.3636 0.0643 1.0000 Uiso . . . . . H211 H 0.6776 -0.1141 0.2037 0.0700 1.0000 Uiso . . . . . H231 H 0.6048 -0.0101 0.3644 0.0594 1.0000 Uiso . . . . . H251 H 0.5958 -0.0645 0.1169 0.0797 1.0000 Uiso . . . . . H252 H 0.5857 0.0549 0.1278 0.0797 1.0000 Uiso . . . . . H253 H 0.4535 -0.0425 0.1110 0.0797 1.0000 Uiso . . . . . H261 H 0.7338 -0.1246 0.3617 0.1189 1.0000 Uiso . . . . . H262 H 0.8254 -0.1106 0.3155 0.1189 1.0000 Uiso . . . . . H263 H 0.6944 -0.2097 0.2970 0.1189 1.0000 Uiso . . . . . H271 H 0.4796 0.1040 0.3744 0.0664 1.0000 Uiso . . . . . H272 H 0.4954 0.1899 0.3337 0.0664 1.0000 Uiso . . . . . H273 H 0.3628 0.0920 0.3138 0.0664 1.0000 Uiso . . . . . H291 H 0.1696 0.4421 0.2022 0.0396 1.0000 Uiso . . . . . H301 H 0.0915 0.5780 0.1697 0.0503 1.0000 Uiso . . . . . H311 H 0.0951 0.6075 0.0723 0.0523 1.0000 Uiso . . . . . H321 H 0.1780 0.5007 0.0082 0.0551 1.0000 Uiso . . . . . H331 H 0.2552 0.3643 0.0398 0.0449 1.0000 Uiso . . . . . H351 H 0.3922 0.2858 0.0512 0.0432 1.0000 Uiso . . . . . H361 H 0.3617 0.1643 -0.0413 0.0527 1.0000 Uiso . . . . . H371 H 0.2157 -0.0069 -0.0626 0.0514 1.0000 Uiso . . . . . H381 H 0.1009 -0.0544 0.0075 0.0463 1.0000 Uiso . . . . . H391 H 0.1204 0.0698 0.0977 0.0409 1.0000 Uiso . . . . . H411 H 0.2672 0.2232 0.2645 0.0407 1.0000 Uiso . . . . . H421 H 0.0903 0.1553 0.3042 0.0503 1.0000 Uiso . . . . . H431 H -0.1306 0.1278 0.2470 0.0506 1.0000 Uiso . . . . . H441 H -0.1740 0.1620 0.1489 0.0458 1.0000 Uiso . . . . . H451 H 0.0009 0.2285 0.1089 0.0415 1.0000 Uiso . . . . . H471 H 0.4964 0.5572 0.2140 0.0427 1.0000 Uiso . . . . . H481 H 0.4279 0.6930 0.1781 0.0479 1.0000 Uiso . . . . . H491 H 0.4555 0.7253 0.0841 0.0540 1.0000 Uiso . . . . . H501 H 0.5555 0.6218 0.0273 0.0578 1.0000 Uiso . . . . . H511 H 0.6329 0.4889 0.0644 0.0484 1.0000 Uiso . . . . . H531 H 0.8426 0.4633 0.1160 0.0456 1.0000 Uiso . . . . . H541 H 0.8994 0.3664 0.0354 0.0498 1.0000 Uiso . . . . . H551 H 0.7729 0.1903 -0.0130 0.0530 1.0000 Uiso . . . . . H561 H 0.5988 0.1078 0.0241 0.0484 1.0000 Uiso . . . . . H571 H 0.5487 0.2027 0.1079 0.0440 1.0000 Uiso . . . . . H591 H 0.8962 0.3856 0.2184 0.0457 1.0000 Uiso . . . . . H601 H 1.0994 0.4914 0.2900 0.0547 1.0000 Uiso . . . . . H611 H 1.1164 0.6623 0.3420 0.0570 1.0000 Uiso . . . . . H621 H 0.9349 0.7311 0.3249 0.0524 1.0000 Uiso . . . . . H631 H 0.7329 0.6277 0.2523 0.0437 1.0000 Uiso . . . . . H641 H -0.0086 0.8948 0.2464 0.0717 0.632 Uiso . . . 1 1 H642 H 0.0405 0.7919 0.2288 0.0717 0.632 Uiso . . . 1 1 H651 H -0.1525 0.8555 0.1496 0.0654 0.632 Uiso . . . 1 1 H652 H -0.1808 0.7525 0.1770 0.0654 0.632 Uiso . . . 1 1 H661 H -0.1759 0.7090 0.0744 0.0590 0.632 Uiso . . . 1 1 H662 H -0.0638 0.6754 0.1194 0.0590 0.632 Uiso . . . 1 1 H671 H -0.0186 0.8566 0.0704 0.0596 0.632 Uiso . . . 1 1 H672 H 0.0292 0.7534 0.0512 0.0596 0.632 Uiso . . . 1 1 H681 H 0.2044 0.8941 0.1207 0.0632 0.632 Uiso . . . 1 1 H682 H 0.1756 0.7910 0.1479 0.0632 0.632 Uiso . . . 1 1 H691 H 0.0898 0.9735 0.1800 0.0715 0.632 Uiso . . . 1 1 H692 H 0.2000 0.9377 0.2248 0.0715 0.632 Uiso . . . 1 1 H841 H 0.1943 0.9751 0.2446 0.0940 0.368 Uiso . . . 1 2 H842 H 0.1701 0.8911 0.2859 0.0940 0.368 Uiso . . . 1 2 H851 H -0.0285 0.9341 0.2410 0.0946 0.368 Uiso . . . 1 2 H852 H -0.0441 0.8093 0.2235 0.0946 0.368 Uiso . . . 1 2 H861 H -0.0083 0.9506 0.1469 0.0944 0.368 Uiso . . . 1 2 H862 H -0.1356 0.8510 0.1355 0.0944 0.368 Uiso . . . 1 2 H871 H 0.0046 0.8171 0.0723 0.0922 0.368 Uiso . . . 1 2 H872 H -0.0165 0.7338 0.1143 0.0922 0.368 Uiso . . . 1 2 H881 H 0.2116 0.9074 0.1381 0.0909 0.368 Uiso . . . 1 2 H882 H 0.2049 0.7847 0.1175 0.0909 0.368 Uiso . . . 1 2 H891 H 0.3078 0.8559 0.2233 0.0921 0.368 Uiso . . . 1 2 H892 H 0.1777 0.7582 0.2107 0.0921 0.368 Uiso . . . 1 2 H701 H 0.1156 0.0934 0.4308 0.1785 0.4000 Uiso . . . 2 1 H702 H 0.2061 0.1198 0.3855 0.1785 0.4000 Uiso . . . 2 1 H711 H 0.2289 -0.0459 0.3674 0.1782 0.4000 Uiso . . . 2 1 H712 H 0.0736 -0.0621 0.3619 0.1782 0.4000 Uiso . . . 2 1 H721 H 0.1244 -0.0739 0.4675 0.1795 0.4000 Uiso . . . 2 1 H722 H 0.1388 -0.1714 0.4201 0.1795 0.4000 Uiso . . . 2 1 H731 H 0.3323 -0.0697 0.5121 0.1814 0.4000 Uiso . . . 2 1 H732 H 0.3585 -0.1134 0.4475 0.1814 0.4000 Uiso . . . 2 1 H741 H 0.4726 0.0724 0.5077 0.1823 0.4000 Uiso . . . 2 1 H742 H 0.4291 0.0441 0.4337 0.1823 0.4000 Uiso . . . 2 1 H751 H 0.2867 0.1287 0.5096 0.1794 0.4000 Uiso . . . 2 1 H752 H 0.3664 0.1909 0.4692 0.1794 0.4000 Uiso . . . 2 1 H901 H 0.0643 0.0683 0.4656 0.1374 0.600 Uiso . . . 2 2 H902 H 0.0178 0.0480 0.3919 0.1374 0.600 Uiso . . . 2 2 H911 H -0.0202 -0.1105 0.4214 0.1390 0.600 Uiso . . . 2 2 H912 H 0.0852 -0.1027 0.3815 0.1390 0.600 Uiso . . . 2 2 H921 H 0.1264 -0.0986 0.5053 0.1420 0.600 Uiso . . . 2 2 H922 H 0.1737 -0.1678 0.4546 0.1420 0.600 Uiso . . . 2 2 H931 H 0.3253 -0.0194 0.5404 0.1442 0.600 Uiso . . . 2 2 H932 H 0.3590 -0.0610 0.4775 0.1442 0.600 Uiso . . . 2 2 H941 H 0.3159 0.1340 0.5198 0.1407 0.600 Uiso . . . 2 2 H942 H 0.4102 0.1084 0.4775 0.1407 0.600 Uiso . . . 2 2 H951 H 0.2279 0.1673 0.4282 0.1371 0.600 Uiso . . . 2 2 H952 H 0.2384 0.0582 0.3901 0.1371 0.600 Uiso . . . 2 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 0.02449(17) 0.02755(17) 0.02515(17) 0.00529(12) 0.00762(13) 0.00994(12) S1 0.0311(5) 0.0352(6) 0.0382(6) 0.0075(5) 0.0054(5) 0.0134(4) C1 0.034(2) 0.039(2) 0.027(2) 0.0125(18) 0.0091(18) 0.0105(18) C2 0.034(2) 0.051(3) 0.034(2) 0.012(2) 0.0055(19) 0.013(2) C3 0.038(3) 0.058(3) 0.030(2) 0.009(2) -0.001(2) 0.009(2) C4 0.042(3) 0.052(3) 0.029(2) 0.003(2) 0.006(2) 0.003(2) C5 0.037(2) 0.042(3) 0.034(2) 0.0080(19) 0.0141(19) 0.0093(19) C6 0.030(2) 0.040(2) 0.0212(19) 0.0053(17) 0.0106(17) 0.0047(17) C7 0.030(2) 0.028(2) 0.043(2) 0.0147(18) 0.0140(19) 0.0094(16) S2 0.0363(6) 0.0386(6) 0.0277(5) 0.0039(4) 0.0095(4) 0.0165(5) C8 0.035(2) 0.040(2) 0.031(2) 0.0056(18) 0.0137(18) 0.0183(18) C9 0.035(2) 0.040(2) 0.037(2) 0.0046(19) 0.0107(19) 0.0126(19) C10 0.043(3) 0.043(3) 0.037(2) 0.003(2) 0.012(2) 0.019(2) C11 0.053(3) 0.048(3) 0.034(2) 0.000(2) 0.014(2) 0.015(2) C12 0.052(3) 0.046(3) 0.032(2) 0.012(2) 0.015(2) 0.017(2) C13 0.042(2) 0.042(3) 0.027(2) 0.0051(18) 0.0124(19) 0.013(2) C14 0.039(3) 0.061(3) 0.056(3) 0.016(3) -0.005(2) 0.015(2) C15 0.059(3) 0.060(4) 0.048(3) -0.010(3) 0.000(3) 0.007(3) C16 0.069(4) 0.038(3) 0.049(3) 0.011(2) 0.027(3) 0.020(2) C17 0.085(4) 0.065(4) 0.043(3) 0.001(3) 0.027(3) 0.029(3) C18 0.080(4) 0.043(3) 0.038(3) 0.013(2) 0.023(3) 0.022(3) S3 0.0318(5) 0.0298(5) 0.0349(6) 0.0076(4) 0.0096(4) 0.0110(4) C19 0.031(2) 0.0235(19) 0.038(2) 0.0037(17) 0.0099(18) 0.0067(16) C20 0.039(2) 0.028(2) 0.065(3) 0.007(2) 0.025(2) 0.0107(18) C21 0.043(3) 0.035(3) 0.097(5) 0.014(3) 0.028(3) 0.020(2) C22 0.039(3) 0.037(3) 0.100(5) 0.023(3) 0.006(3) 0.017(2) C23 0.054(3) 0.042(3) 0.052(3) 0.016(2) 0.001(3) 0.015(2) C24 0.043(3) 0.035(2) 0.045(3) 0.010(2) 0.007(2) 0.016(2) C25 0.090(4) 0.041(3) 0.069(4) 0.010(3) 0.056(4) 0.025(3) C26 0.073(5) 0.065(4) 0.159(8) 0.044(5) 0.012(5) 0.040(4) C27 0.074(4) 0.052(3) 0.039(3) 0.018(2) 0.025(3) 0.027(3) P1 0.0252(5) 0.0265(5) 0.0238(5) 0.0052(4) 0.0078(4) 0.0087(4) C28 0.0268(19) 0.030(2) 0.029(2) 0.0077(16) 0.0067(16) 0.0100(16) C29 0.034(2) 0.030(2) 0.035(2) 0.0047(17) 0.0113(18) 0.0090(17) C30 0.041(3) 0.036(2) 0.049(3) 0.009(2) 0.014(2) 0.019(2) C31 0.043(3) 0.040(2) 0.048(3) 0.018(2) 0.014(2) 0.021(2) C32 0.049(3) 0.044(3) 0.044(3) 0.022(2) 0.015(2) 0.019(2) C33 0.036(2) 0.040(2) 0.037(2) 0.0131(19) 0.0120(19) 0.0188(19) C34 0.0254(19) 0.032(2) 0.0233(19) 0.0034(16) 0.0008(16) 0.0119(16) C35 0.034(2) 0.039(2) 0.034(2) 0.0086(19) 0.0090(19) 0.0154(19) C36 0.051(3) 0.047(3) 0.034(2) 0.006(2) 0.016(2) 0.022(2) C37 0.050(3) 0.043(3) 0.036(2) -0.005(2) 0.006(2) 0.020(2) C38 0.037(2) 0.033(2) 0.045(3) -0.002(2) 0.003(2) 0.0098(19) C39 0.031(2) 0.033(2) 0.039(2) 0.0069(18) 0.0096(19) 0.0103(17) C40 0.027(2) 0.028(2) 0.033(2) 0.0057(17) 0.0098(17) 0.0083(16) C41 0.029(2) 0.036(2) 0.036(2) 0.0110(18) 0.0115(18) 0.0137(17) C42 0.041(2) 0.047(3) 0.038(2) 0.017(2) 0.021(2) 0.017(2) C43 0.031(2) 0.040(2) 0.055(3) 0.008(2) 0.020(2) 0.0089(19) C44 0.030(2) 0.036(2) 0.049(3) 0.009(2) 0.012(2) 0.0111(18) C45 0.032(2) 0.034(2) 0.038(2) 0.0120(18) 0.0099(19) 0.0134(17) P2 0.0233(5) 0.0305(5) 0.0260(5) 0.0060(4) 0.0081(4) 0.0089(4) C46 0.0243(19) 0.038(2) 0.030(2) 0.0073(18) 0.0069(17) 0.0100(17) C47 0.035(2) 0.036(2) 0.035(2) 0.0100(19) 0.0114(19) 0.0144(18) C48 0.037(2) 0.036(2) 0.046(3) 0.008(2) 0.011(2) 0.0148(19) C49 0.043(3) 0.038(2) 0.054(3) 0.022(2) 0.010(2) 0.014(2) C50 0.051(3) 0.051(3) 0.042(3) 0.023(2) 0.014(2) 0.018(2) C51 0.040(2) 0.046(3) 0.034(2) 0.016(2) 0.016(2) 0.018(2) C52 0.029(2) 0.035(2) 0.026(2) 0.0107(17) 0.0091(16) 0.0155(17) C53 0.035(2) 0.043(2) 0.036(2) 0.0124(19) 0.0154(19) 0.0171(19) C54 0.037(2) 0.051(3) 0.036(2) 0.017(2) 0.018(2) 0.021(2) C55 0.052(3) 0.048(3) 0.034(2) 0.013(2) 0.017(2) 0.026(2) C56 0.047(3) 0.036(2) 0.038(2) 0.0044(19) 0.016(2) 0.017(2) C57 0.037(2) 0.039(2) 0.034(2) 0.0119(19) 0.0125(19) 0.0175(19) C58 0.028(2) 0.039(2) 0.025(2) 0.0088(17) 0.0095(16) 0.0068(17) C59 0.029(2) 0.052(3) 0.034(2) 0.008(2) 0.0102(18) 0.0154(19) C60 0.026(2) 0.071(3) 0.039(3) 0.010(2) 0.010(2) 0.012(2) C61 0.035(3) 0.061(3) 0.047(3) 0.009(3) 0.009(2) -0.001(2) C62 0.043(3) 0.043(3) 0.045(3) 0.005(2) 0.004(2) 0.000(2) C63 0.040(2) 0.038(2) 0.031(2) 0.0057(19) 0.0050(19) 0.0083(19) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 . S1 . 2.3402(11) yes Ru1 . C7 . 1.937(4) yes Ru1 . S3 . 2.3186(11) yes Ru1 . P1 . 2.4394(11) yes Ru1 . P2 . 2.3122(11) yes S1 . C1 . 1.737(5) yes C1 . C2 . 1.410(6) yes C1 . C6 . 1.429(6) yes C2 . C3 . 1.377(7) yes C2 . C14 . 1.508(7) yes C3 . C4 . 1.398(8) yes C3 . H31 . 1.000 no C4 . C5 . 1.368(7) yes C4 . C15 . 1.512(7) yes C5 . C6 . 1.404(6) yes C5 . H51 . 1.000 no C6 . C7 . 1.459(6) yes C7 . S2 . 1.735(4) yes S2 . C8 . 1.790(4) yes C8 . C9 . 1.413(6) yes C8 . C13 . 1.395(6) yes C9 . C10 . 1.404(6) yes C9 . C16 . 1.493(7) yes C10 . C11 . 1.386(7) yes C10 . H101 . 1.000 no C11 . C12 . 1.381(7) yes C11 . C17 . 1.506(7) yes C12 . C13 . 1.400(6) yes C12 . H121 . 1.000 no C13 . C18 . 1.495(7) yes C14 . H141 . 1.000 no C14 . H142 . 1.000 no C14 . H143 . 1.000 no C15 . H151 . 1.000 no C15 . H152 . 1.000 no C15 . H153 . 1.000 no C16 . H161 . 1.000 no C16 . H162 . 1.000 no C16 . H163 . 1.000 no C17 . H171 . 1.000 no C17 . H172 . 1.000 no C17 . H173 . 1.000 no C18 . H181 . 1.000 no C18 . H182 . 1.000 no C18 . H183 . 1.000 no S3 . C19 . 1.780(4) yes C19 . C20 . 1.409(6) yes C19 . C24 . 1.401(7) yes C20 . C21 . 1.385(8) yes C20 . C25 . 1.517(8) yes C21 . C22 . 1.378(9) yes C21 . H211 . 1.000 no C22 . C23 . 1.381(8) yes C22 . C26 . 1.515(8) yes C23 . C24 . 1.399(7) yes C23 . H231 . 1.000 no C24 . C27 . 1.495(7) yes C25 . H251 . 1.000 no C25 . H252 . 1.000 no C25 . H253 . 1.000 no C26 . H261 . 1.000 no C26 . H262 . 1.000 no C26 . H263 . 1.000 no C27 . H271 . 1.000 no C27 . H272 . 1.000 no C27 . H273 . 1.000 no P1 . C28 . 1.860(4) yes P1 . C34 . 1.840(4) yes P1 . C40 . 1.845(4) yes C28 . C29 . 1.402(6) yes C28 . C33 . 1.390(6) yes C29 . C30 . 1.390(6) yes C29 . H291 . 1.000 no C30 . C31 . 1.380(7) yes C30 . H301 . 1.000 no C31 . C32 . 1.374(7) yes C31 . H311 . 1.000 no C32 . C33 . 1.389(6) yes C32 . H321 . 1.000 no C33 . H331 . 1.000 no C34 . C35 . 1.397(6) yes C34 . C39 . 1.399(6) yes C35 . C36 . 1.388(6) yes C35 . H351 . 1.000 no C36 . C37 . 1.386(7) yes C36 . H361 . 1.000 no C37 . C38 . 1.371(7) yes C37 . H371 . 1.000 no C38 . C39 . 1.397(6) yes C38 . H381 . 1.000 no C39 . H391 . 1.000 no C40 . C41 . 1.389(6) yes C40 . C45 . 1.398(6) yes C41 . C42 . 1.398(6) yes C41 . H411 . 1.000 no C42 . C43 . 1.385(7) yes C42 . H421 . 1.000 no C43 . C44 . 1.383(7) yes C43 . H431 . 1.000 no C44 . C45 . 1.384(6) yes C44 . H441 . 1.000 no C45 . H451 . 1.000 no P2 . C46 . 1.830(4) yes P2 . C52 . 1.838(4) yes P2 . C58 . 1.840(4) yes C46 . C47 . 1.401(6) yes C46 . C51 . 1.402(6) yes C47 . C48 . 1.376(6) yes C47 . H471 . 1.000 no C48 . C49 . 1.379(7) yes C48 . H481 . 1.000 no C49 . C50 . 1.381(7) yes C49 . H491 . 1.000 no C50 . C51 . 1.389(7) yes C50 . H501 . 1.000 no C51 . H511 . 1.000 no C52 . C53 . 1.402(6) yes C52 . C57 . 1.384(6) yes C53 . C54 . 1.393(6) yes C53 . H531 . 1.000 no C54 . C55 . 1.390(7) yes C54 . H541 . 1.000 no C55 . C56 . 1.388(7) yes C55 . H551 . 1.000 no C56 . C57 . 1.399(6) yes C56 . H561 . 1.000 no C57 . H571 . 1.000 no C58 . C59 . 1.398(6) yes C58 . C63 . 1.385(6) yes C59 . C60 . 1.401(7) yes C59 . H591 . 1.000 no C60 . C61 . 1.379(8) yes C60 . H601 . 1.000 no C61 . C62 . 1.372(8) yes C61 . H611 . 1.000 no C62 . C63 . 1.399(7) yes C62 . H621 . 1.000 no C63 . H631 . 1.000 no C64 . C65 . 1.518(11) yes C64 . C69 . 1.532(12) yes C64 . H641 . 1.000 no C64 . H642 . 1.000 no C65 . C66 . 1.514(10) yes C65 . H651 . 1.000 no C65 . H652 . 1.000 no C66 . C67 . 1.524(10) yes C66 . H661 . 1.000 no C66 . H662 . 1.000 no C67 . C68 . 1.522(11) yes C67 . H671 . 1.000 no C67 . H672 . 1.000 no C68 . C69 . 1.537(11) yes C68 . H681 . 1.000 no C68 . H682 . 1.000 no C69 . H691 . 1.000 no C69 . H692 . 1.000 no C84 . C85 . 1.560(16) yes C84 . C89 . 1.511(16) yes C84 . H841 . 1.000 no C84 . H842 . 1.000 no C85 . C86 . 1.510(17) yes C85 . H851 . 1.000 no C85 . H852 . 1.000 no C86 . C87 . 1.538(16) yes C86 . H861 . 1.000 no C86 . H862 . 1.000 no C87 . C88 . 1.522(16) yes C87 . H871 . 1.000 no C87 . H872 . 1.000 no C88 . C89 . 1.514(16) yes C88 . H881 . 1.000 no C88 . H882 . 1.000 no C89 . H891 . 1.000 no C89 . H892 . 1.000 no C70 . C71 . 1.527(19) yes C70 . C75 . 1.521(18) yes C70 . H701 . 1.000 no C70 . H702 . 1.000 no C71 . C72 . 1.490(18) yes C71 . H711 . 1.000 no C71 . H712 . 1.000 no C72 . C73 . 1.528(18) yes C72 . H721 . 1.000 no C72 . H722 . 1.000 no C73 . C74 . 1.523(18) yes C73 . H731 . 0.999 no C73 . H732 . 1.000 no C74 . C75 . 1.512(18) yes C74 . H741 . 0.999 no C74 . H742 . 1.001 no C75 . H751 . 1.000 no C75 . H752 . 1.000 no C90 . C91 . 1.489(15) yes C90 . C95 . 1.512(17) yes C90 . H901 . 1.000 no C90 . H902 . 1.000 no C91 . C92 . 1.503(16) yes C91 . H911 . 1.000 no C91 . H912 . 1.000 no C92 . C93 . 1.468(15) yes C92 . H921 . 1.000 no C92 . H922 . 1.000 no C93 . C94 . 1.584(16) yes C93 . H931 . 1.000 no C93 . H932 . 1.000 no C94 . C95 . 1.539(16) yes C94 . H941 . 1.000 no C94 . H942 . 1.000 no C95 . H951 . 1.000 no C95 . H952 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 . Ru1 . C7 . 83.37(13) yes S1 . Ru1 . S3 . 87.69(4) yes C7 . Ru1 . S3 . 131.19(12) yes S1 . Ru1 . P1 . 168.50(4) yes C7 . Ru1 . P1 . 102.41(13) yes S3 . Ru1 . P1 . 81.02(4) yes S1 . Ru1 . P2 . 87.68(4) yes C7 . Ru1 . P2 . 89.88(12) yes S3 . Ru1 . P2 . 137.68(4) yes P1 . Ru1 . P2 . 102.15(4) yes Ru1 . S1 . C1 . 99.85(15) yes S1 . C1 . C2 . 122.6(4) yes S1 . C1 . C6 . 117.2(3) yes C2 . C1 . C6 . 120.2(4) yes C1 . C2 . C3 . 118.2(4) yes C1 . C2 . C14 . 119.6(4) yes C3 . C2 . C14 . 122.2(4) yes C2 . C3 . C4 . 122.8(4) yes C2 . C3 . H31 . 118.578 no C4 . C3 . H31 . 118.577 no C3 . C4 . C5 . 118.6(5) yes C3 . C4 . C15 . 120.7(5) yes C5 . C4 . C15 . 120.6(5) yes C4 . C5 . C6 . 121.9(4) yes C4 . C5 . H51 . 119.061 no C6 . C5 . H51 . 119.061 no C1 . C6 . C5 . 118.2(4) yes C1 . C6 . C7 . 115.5(4) yes C5 . C6 . C7 . 126.2(4) yes Ru1 . C7 . C6 . 122.4(3) yes Ru1 . C7 . S2 . 115.3(2) yes C6 . C7 . S2 . 122.1(3) yes C7 . S2 . C8 . 116.5(2) yes S2 . C8 . C9 . 116.9(3) yes S2 . C8 . C13 . 121.3(3) yes C9 . C8 . C13 . 121.2(4) yes C8 . C9 . C10 . 117.5(4) yes C8 . C9 . C16 . 122.9(4) yes C10 . C9 . C16 . 119.6(4) yes C9 . C10 . C11 . 122.3(4) yes C9 . C10 . H101 . 118.836 no C11 . C10 . H101 . 118.835 no C10 . C11 . C12 . 118.2(4) yes C10 . C11 . C17 . 120.6(5) yes C12 . C11 . C17 . 121.1(5) yes C11 . C12 . C13 . 122.3(4) yes C11 . C12 . H121 . 118.831 no C13 . C12 . H121 . 118.831 no C8 . C13 . C12 . 118.3(4) yes C8 . C13 . C18 . 122.0(4) yes C12 . C13 . C18 . 119.7(4) yes C2 . C14 . H141 . 109.467 no C2 . C14 . H142 . 109.467 no H141 . C14 . H142 . 109.475 no C2 . C14 . H143 . 109.467 no H141 . C14 . H143 . 109.476 no H142 . C14 . H143 . 109.476 no C4 . C15 . H151 . 109.466 no C4 . C15 . H152 . 109.467 no H151 . C15 . H152 . 109.476 no C4 . C15 . H153 . 109.467 no H151 . C15 . H153 . 109.476 no H152 . C15 . H153 . 109.477 no C9 . C16 . H161 . 109.467 no C9 . C16 . H162 . 109.466 no H161 . C16 . H162 . 109.476 no C9 . C16 . H163 . 109.467 no H161 . C16 . H163 . 109.476 no H162 . C16 . H163 . 109.476 no C11 . C17 . H171 . 109.467 no C11 . C17 . H172 . 109.467 no H171 . C17 . H172 . 109.475 no C11 . C17 . H173 . 109.467 no H171 . C17 . H173 . 109.476 no H172 . C17 . H173 . 109.476 no C13 . C18 . H181 . 109.467 no C13 . C18 . H182 . 109.466 no H181 . C18 . H182 . 109.476 no C13 . C18 . H183 . 109.467 no H181 . C18 . H183 . 109.476 no H182 . C18 . H183 . 109.476 no Ru1 . S3 . C19 . 117.34(14) yes S3 . C19 . C20 . 119.6(4) yes S3 . C19 . C24 . 120.9(3) yes C20 . C19 . C24 . 119.3(4) yes C19 . C20 . C21 . 119.3(5) yes C19 . C20 . C25 . 120.8(4) yes C21 . C20 . C25 . 119.8(5) yes C20 . C21 . C22 . 122.5(5) yes C20 . C21 . H211 . 118.757 no C22 . C21 . H211 . 118.758 no C21 . C22 . C23 . 117.5(5) yes C21 . C22 . C26 . 121.4(6) yes C23 . C22 . C26 . 121.1(7) yes C22 . C23 . C24 . 122.8(5) yes C22 . C23 . H231 . 118.614 no C24 . C23 . H231 . 118.613 no C19 . C24 . C23 . 118.5(5) yes C19 . C24 . C27 . 121.0(4) yes C23 . C24 . C27 . 120.4(5) yes C20 . C25 . H251 . 109.467 no C20 . C25 . H252 . 109.467 no H251 . C25 . H252 . 109.476 no C20 . C25 . H253 . 109.467 no H251 . C25 . H253 . 109.476 no H252 . C25 . H253 . 109.476 no C22 . C26 . H261 . 109.466 no C22 . C26 . H262 . 109.467 no H261 . C26 . H262 . 109.475 no C22 . C26 . H263 . 109.467 no H261 . C26 . H263 . 109.475 no H262 . C26 . H263 . 109.477 no C24 . C27 . H271 . 109.467 no C24 . C27 . H272 . 109.466 no H271 . C27 . H272 . 109.476 no C24 . C27 . H273 . 109.466 no H271 . C27 . H273 . 109.476 no H272 . C27 . H273 . 109.476 no Ru1 . P1 . C28 . 128.51(13) yes Ru1 . P1 . C34 . 107.29(13) yes C28 . P1 . C34 . 101.44(18) yes Ru1 . P1 . C40 . 114.58(14) yes C28 . P1 . C40 . 98.84(18) yes C34 . P1 . C40 . 103.00(19) yes P1 . C28 . C29 . 119.3(3) yes P1 . C28 . C33 . 123.7(3) yes C29 . C28 . C33 . 117.1(4) yes C28 . C29 . C30 . 121.4(4) yes C28 . C29 . H291 . 119.311 no C30 . C29 . H291 . 119.311 no C29 . C30 . C31 . 120.2(4) yes C29 . C30 . H301 . 119.907 no C31 . C30 . H301 . 119.908 no C30 . C31 . C32 . 119.3(4) yes C30 . C31 . H311 . 120.362 no C32 . C31 . H311 . 120.362 no C31 . C32 . C33 . 120.7(4) yes C31 . C32 . H321 . 119.626 no C33 . C32 . H321 . 119.626 no C28 . C33 . C32 . 121.3(4) yes C28 . C33 . H331 . 119.341 no C32 . C33 . H331 . 119.342 no P1 . C34 . C35 . 119.0(3) yes P1 . C34 . C39 . 122.6(3) yes C35 . C34 . C39 . 118.2(4) yes C34 . C35 . C36 . 121.5(4) yes C34 . C35 . H351 . 119.229 no C36 . C35 . H351 . 119.228 no C35 . C36 . C37 . 119.3(4) yes C35 . C36 . H361 . 120.336 no C37 . C36 . H361 . 120.335 no C36 . C37 . C38 . 120.1(4) yes C36 . C37 . H371 . 119.948 no C38 . C37 . H371 . 119.947 no C37 . C38 . C39 . 120.9(4) yes C37 . C38 . H381 . 119.531 no C39 . C38 . H381 . 119.531 no C34 . C39 . C38 . 119.8(4) yes C34 . C39 . H391 . 120.097 no C38 . C39 . H391 . 120.097 no P1 . C40 . C41 . 120.8(3) yes P1 . C40 . C45 . 120.5(3) yes C41 . C40 . C45 . 118.6(4) yes C40 . C41 . C42 . 120.6(4) yes C40 . C41 . H411 . 119.682 no C42 . C41 . H411 . 119.682 no C41 . C42 . C43 . 120.0(4) yes C41 . C42 . H421 . 120.016 no C43 . C42 . H421 . 120.016 no C42 . C43 . C44 . 119.6(4) yes C42 . C43 . H431 . 120.203 no C44 . C43 . H431 . 120.204 no C43 . C44 . C45 . 120.6(4) yes C43 . C44 . H441 . 119.705 no C45 . C44 . H441 . 119.705 no C40 . C45 . C44 . 120.6(4) yes C40 . C45 . H451 . 119.723 no C44 . C45 . H451 . 119.723 no Ru1 . P2 . C46 . 118.87(14) yes Ru1 . P2 . C52 . 109.75(14) yes C46 . P2 . C52 . 104.11(18) yes Ru1 . P2 . C58 . 118.54(13) yes C46 . P2 . C58 . 101.42(19) yes C52 . P2 . C58 . 102.00(19) yes P2 . C46 . C47 . 118.8(3) yes P2 . C46 . C51 . 123.7(3) yes C47 . C46 . C51 . 117.5(4) yes C46 . C47 . C48 . 121.7(4) yes C46 . C47 . H471 . 119.151 no C48 . C47 . H471 . 119.150 no C47 . C48 . C49 . 120.2(4) yes C47 . C48 . H481 . 119.923 no C49 . C48 . H481 . 119.923 no C48 . C49 . C50 . 119.4(4) yes C48 . C49 . H491 . 120.293 no C50 . C49 . H491 . 120.294 no C49 . C50 . C51 . 121.0(4) yes C49 . C50 . H501 . 119.507 no C51 . C50 . H501 . 119.507 no C46 . C51 . C50 . 120.2(4) yes C46 . C51 . H511 . 119.902 no C50 . C51 . H511 . 119.902 no P2 . C52 . C53 . 121.4(3) yes P2 . C52 . C57 . 119.9(3) yes C53 . C52 . C57 . 118.7(4) yes C52 . C53 . C54 . 120.5(4) yes C52 . C53 . H531 . 119.757 no C54 . C53 . H531 . 119.757 no C53 . C54 . C55 . 120.1(4) yes C53 . C54 . H541 . 119.932 no C55 . C54 . H541 . 119.932 no C54 . C55 . C56 . 119.7(4) yes C54 . C55 . H551 . 120.139 no C56 . C55 . H551 . 120.139 no C55 . C56 . C57 . 119.9(4) yes C55 . C56 . H561 . 120.063 no C57 . C56 . H561 . 120.062 no C52 . C57 . C56 . 120.9(4) yes C52 . C57 . H571 . 119.527 no C56 . C57 . H571 . 119.527 no P2 . C58 . C59 . 120.1(3) yes P2 . C58 . C63 . 120.4(3) yes C59 . C58 . C63 . 119.4(4) yes C58 . C59 . C60 . 119.5(4) yes C58 . C59 . H591 . 120.242 no C60 . C59 . H591 . 120.242 no C59 . C60 . C61 . 119.9(5) yes C59 . C60 . H601 . 120.037 no C61 . C60 . H601 . 120.038 no C60 . C61 . C62 . 121.2(5) yes C60 . C61 . H611 . 119.396 no C62 . C61 . H611 . 119.396 no C61 . C62 . C63 . 119.1(5) yes C61 . C62 . H621 . 120.464 no C63 . C62 . H621 . 120.463 no C58 . C63 . C62 . 120.9(4) yes C58 . C63 . H631 . 119.543 no C62 . C63 . H631 . 119.542 no C65 . C64 . C69 . 111.3(7) yes C65 . C64 . H641 . 109.026 no C69 . C64 . H641 . 109.025 no C86 . C64 . H641 . 109.841 no C65 . C64 . H642 . 109.025 no C69 . C64 . H642 . 109.025 no C64 . C65 . C66 . 111.5(7) yes C64 . C65 . H651 . 108.965 no C66 . C65 . H651 . 108.966 no C64 . C65 . H652 . 108.965 no C66 . C65 . H652 . 108.965 no H651 . C65 . H652 . 109.467 no C65 . C66 . C67 . 112.1(7) yes C65 . C66 . H661 . 108.816 no C67 . C66 . H661 . 108.816 no C65 . C66 . H662 . 108.816 no C67 . C66 . H662 . 108.816 no H661 . C66 . H662 . 109.467 no C66 . C67 . C68 . 110.9(7) yes C66 . C67 . H671 . 109.118 no C68 . C67 . H671 . 109.117 no C66 . C67 . H672 . 109.118 no H671 . C67 . H672 . 109.466 no C67 . C68 . C69 . 110.9(7) yes C67 . C68 . H681 . 109.119 no C69 . C68 . H681 . 109.119 no C67 . C68 . H682 . 109.118 no C69 . C68 . H682 . 109.119 no H681 . C68 . H682 . 109.466 no C64 . C69 . C68 . 111.7(7) yes C64 . C69 . H691 . 108.908 no C68 . C69 . H691 . 108.908 no C64 . C69 . H692 . 108.908 no C68 . C69 . H692 . 108.908 no H691 . C69 . H692 . 109.468 no C85 . C84 . C89 . 114.0(12) yes C85 . C84 . H841 . 108.341 no C89 . C84 . H841 . 108.340 no C85 . C84 . H842 . 108.341 no C89 . C84 . H842 . 108.339 no H841 . C84 . H842 . 109.468 no C84 . C85 . C86 . 111.9(12) yes C84 . C85 . H851 . 108.867 no C86 . C85 . H851 . 108.867 no C84 . C85 . H852 . 108.867 no C86 . C85 . H852 . 108.865 no H851 . C85 . H852 . 109.467 no C85 . C86 . C87 . 111.9(12) yes C85 . C86 . H861 . 108.868 no C87 . C86 . H861 . 108.868 no C85 . C86 . H862 . 108.871 no C87 . C86 . H862 . 108.870 no H861 . C86 . H862 . 109.466 no C86 . C87 . C88 . 112.1(12) yes C86 . C87 . H871 . 108.823 no C88 . C87 . H871 . 108.823 no C86 . C87 . H872 . 108.823 no C88 . C87 . H872 . 108.823 no H871 . C87 . H872 . 109.465 no C87 . C88 . C89 . 112.9(13) yes C87 . C88 . H881 . 108.604 no C89 . C88 . H881 . 108.606 no C87 . C88 . H882 . 108.604 no C89 . C88 . H882 . 108.606 no H881 . C88 . H882 . 109.466 no C84 . C89 . C88 . 109.8(12) yes C84 . C89 . H891 . 109.387 no C88 . C89 . H891 . 109.384 no C84 . C89 . H892 . 109.388 no C88 . C89 . H892 . 109.385 no H891 . C89 . H892 . 109.467 no C71 . C70 . C75 . 111.7(14) yes C71 . C70 . H701 . 108.954 no C75 . C70 . H701 . 108.912 no C71 . C70 . H702 . 108.930 no C75 . C70 . H702 . 108.911 no H701 . C70 . H702 . 109.456 no C70 . C71 . C72 . 111.4(16) yes C70 . C71 . H711 . 108.986 no C72 . C71 . H711 . 109.004 no C70 . C71 . H712 . 108.958 no C72 . C71 . H712 . 108.973 no H711 . C71 . H712 . 109.476 no C71 . C72 . C73 . 103.3(15) yes C71 . C72 . H721 . 110.999 no C73 . C72 . H721 . 110.962 no C71 . C72 . H722 . 110.995 no C73 . C72 . H722 . 110.984 no H721 . C72 . H722 . 109.488 no C72 . C73 . C74 . 115.7(14) yes C72 . C73 . H731 . 107.941 no C74 . C73 . H731 . 107.840 no C72 . C73 . H732 . 107.883 no C74 . C73 . H732 . 107.854 no H731 . C73 . H732 . 109.512 no C73 . C74 . C75 . 112.5(15) yes C73 . C74 . H741 . 108.769 no C75 . C74 . H741 . 108.743 no C73 . C74 . H742 . 108.700 no C75 . C74 . H742 . 108.640 no H741 . C74 . H742 . 109.417 no C70 . C75 . C74 . 110.2(15) yes C70 . C75 . H751 . 109.295 no C74 . C75 . H751 . 109.236 no C70 . C75 . H752 . 109.291 no C74 . C75 . H752 . 109.293 no H751 . C75 . H752 . 109.471 no C91 . C90 . C95 . 107.7(11) yes C91 . C90 . H901 . 109.920 no C95 . C90 . H901 . 109.920 no C91 . C90 . H902 . 109.917 no C95 . C90 . H902 . 109.907 no H901 . C90 . H902 . 109.473 no C90 . C91 . C92 . 114.2(11) yes C90 . C91 . H911 . 108.275 no C92 . C91 . H911 . 108.275 no C90 . C91 . H912 . 108.278 no C92 . C91 . H912 . 108.269 no H911 . C91 . H912 . 109.468 no C91 . C92 . H921 . 106.775 no C93 . C92 . H921 . 106.785 no C91 . C92 . H922 . 106.777 no C93 . C92 . H922 . 106.779 no H921 . C92 . H922 . 109.455 no C92 . C93 . C94 . 115.7(11) yes C92 . C93 . H931 . 107.876 no C94 . C93 . H931 . 107.914 no C92 . C93 . H932 . 107.893 no C94 . C93 . H932 . 107.919 no H931 . C93 . H932 . 109.453 no C93 . C94 . C95 . 114.2(11) yes C93 . C94 . H941 . 108.258 no C95 . C94 . H941 . 108.294 no C93 . C94 . H942 . 108.260 no C95 . C94 . H942 . 108.310 no H941 . C94 . H942 . 109.468 no C90 . C95 . C94 . 111.4(12) yes C90 . C95 . H951 . 109.008 no C94 . C95 . H951 . 108.982 no C90 . C95 . H952 . 109.006 no C94 . C95 . H952 . 108.981 no H951 . C95 . H952 . 109.480 no # Attachment '4.cif' data_ARC1185 _database_code_depnum_ccdc_archive 'CCDC 287812' #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _exptl_crystal_thermal_history ; The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. ; _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_special_details ; Geometric restraints were applied to the disordered ethyl groups C9-C60, C11-C62 and C21-C72. The C(phenyl)-C(methylene) distances were restrained to 1.52(2) \%A, the C(methylene)-C(methyl) to 1.54(2) \%A and the C-C-C angles to 112(2) \%. Similarity restraints were applied to the displacement parameters of directly-bonded atoms. The two hydrogens attached to C7 were located in a difference Fourier map and their coordinates and isotropic displacement parameters subsequently refined. All other hydrogen atoms were positioned geometrically. ; #============================================================= _cell_length_a 12.2271(2) _cell_angle_alpha 94.6820(6) _cell_length_b 12.4745(2) _cell_angle_beta 106.8104(6) _cell_length_c 18.4853(2) _cell_angle_gamma 110.8996(6) _cell_volume 2467.02(6) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'Ru ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B 'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 2 _chemical_formula_sum ' C54 H66 P1 Ru1 S3 ' _chemical_formula_moiety ' C54 H66 P1 Ru1 S3 ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 943.36 _cell_measurement_reflns_used 33343 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _exptl_crystal_description ' block ' _exptl_crystal_colour ' dark brown ' _exptl_crystal_size_min 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_max 0.16 _exptl_crystal_density_diffrn 1.270 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 994 _exptl_absorpt_coefficient_mu 0.511 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.92 _exptl_absorpt_correction_T_max 0.94 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 33343 _reflns_number_total 11158 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_theta_min 5.108 _diffrn_reflns_theta_max 27.448 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.899 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _reflns_limit_h_min -15 _reflns_limit_h_max 14 _reflns_limit_k_min -16 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 23 _refine_diff_density_min -0.59 _refine_diff_density_max 0.85 _refine_ls_number_reflns 9578 _refine_ls_number_restraints 30 _refine_ls_number_parameters 537 #_refine_ls_R_factor_ref 0.0286 _refine_ls_wR_factor_ref 0.0315 _refine_ls_goodness_of_fit_ref 1.1121 #_reflns_number_all 11158 _refine_ls_R_factor_all 0.0359 _refine_ls_wR_factor_all 0.0375 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 9578 _refine_ls_R_factor_gt 0.0286 _refine_ls_wR_factor_gt 0.0315 _refine_ls_shift/su_max 0.023997 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 2.05 -0.294 0.975 0.802E-01 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_disorder_assembly _atom_site_refinement_disorder_group Ru1 Ru 0.557023(12) 0.989298(11) 0.286888(8) 0.0153 1.0000 Uani . . . . . S1 S 0.58270(4) 1.16574(4) 0.34787(2) 0.0203 1.0000 Uani . . . . . C1 C 0.45684(16) 1.20205(16) 0.29888(10) 0.0208 1.0000 Uani . . . . . C2 C 0.34554(17) 1.11802(16) 0.24518(10) 0.0213 1.0000 Uani . . . . . C3 C 0.24992(17) 1.15260(17) 0.20929(12) 0.0268 1.0000 Uani . . . . . C4 C 0.2623(2) 1.26821(19) 0.22636(13) 0.0334 1.0000 Uani D U . . . C5 C 0.3726(2) 1.34960(18) 0.28024(13) 0.0317 1.0000 Uani . . . . . C6 C 0.47125(19) 1.31976(17) 0.31734(12) 0.0270 1.0000 Uani D U . . . C7 C 0.32649(16) 0.99074(16) 0.22817(10) 0.0202 1.0000 Uani . . . . . C8 C 0.20591(16) 0.90852(17) 0.16457(11) 0.0254 1.0000 Uani . . . . . C9 C 0.1628(5) 1.3128(5) 0.1981(3) 0.0353(11) 0.525(11) Uiso D U P 1 1 C10 C 0.0364(5) 1.2362(5) 0.1998(4) 0.0489(15) 0.525(11) Uiso D U P 1 1 C59 C 0.1479(5) 1.2912(5) 0.1789(4) 0.0342(12) 0.475(11) Uiso D U P 1 2 C60 C 0.0693(6) 1.2853(6) 0.2345(4) 0.0477(15) 0.475(11) Uiso D U P 1 2 C11 C 0.5894(5) 1.4073(5) 0.3816(3) 0.0379(10) 0.653(7) Uiso D U P 2 1 C12 C 0.6029(4) 1.5324(4) 0.3919(3) 0.0543(11) 0.653(7) Uiso D U P 2 1 C61 C 0.5879(9) 1.4167(9) 0.3704(5) 0.0380(15) 0.347(7) Uiso D U P 2 2 C62 C 0.5653(7) 1.4539(7) 0.4458(4) 0.0498(18) 0.347(7) Uiso D U P 2 2 S2 S 0.62940(4) 1.03816(4) 0.18818(2) 0.0182 1.0000 Uani . . . . . C13 C 0.52730(16) 1.09154(15) 0.12654(10) 0.0195 1.0000 Uani . . . . . C14 C 0.41959(17) 1.01234(16) 0.06587(10) 0.0227 1.0000 Uani . . . . . C15 C 0.34219(19) 1.05652(19) 0.01871(12) 0.0320 1.0000 Uani . . . . . C16 C 0.3672(2) 1.1754(2) 0.02968(14) 0.0387 1.0000 Uani D U . . . C17 C 0.4747(2) 1.25219(18) 0.08823(13) 0.0319 1.0000 Uani . . . . . C18 C 0.55666(17) 1.21326(16) 0.13672(11) 0.0234 1.0000 Uani . . . . . C19 C 0.38883(18) 0.88269(16) 0.05301(11) 0.0253 1.0000 Uani . . . . . C20 C 0.2692(2) 0.80574(19) -0.01361(12) 0.0347 1.0000 Uani . . . . . C21 C 0.2824(5) 1.2127(5) -0.0312(4) 0.0392(11) 0.539(15) Uiso D U P 3 1 C22 C 0.1463(5) 1.1620(6) -0.0216(5) 0.0519(15) 0.539(15) Uiso D U P 3 1 C71 C 0.2736(5) 1.2280(5) -0.0105(5) 0.0387(13) 0.461(15) Uiso D U P 3 2 C72 C 0.1445(5) 1.1405(6) -0.0508(5) 0.0455(16) 0.461(15) Uiso D U P 3 2 C23 C 0.67563(18) 1.29864(16) 0.19835(11) 0.0253 1.0000 Uani . . . . . C24 C 0.6964(2) 1.42778(18) 0.20651(14) 0.0367 1.0000 Uani . . . . . S3 S 0.48576(4) 0.80173(4) 0.30816(3) 0.0205 1.0000 Uani . . . . . C25 C 0.32935(16) 0.71382(14) 0.24826(10) 0.0191 1.0000 Uani . . . . . C26 C 0.30374(17) 0.65496(15) 0.17308(10) 0.0209 1.0000 Uani . . . . . C27 C 0.17978(17) 0.58415(15) 0.12884(10) 0.0230 1.0000 Uani . . . . . C28 C 0.08273(17) 0.56712(15) 0.15721(11) 0.0230 1.0000 Uani . . . . . C29 C 0.11162(17) 0.62348(16) 0.23270(11) 0.0235 1.0000 Uani . . . . . C30 C 0.23260(16) 0.69746(15) 0.27881(10) 0.0206 1.0000 Uani . . . . . C31 C 0.40416(18) 0.65979(17) 0.13974(12) 0.0274 1.0000 Uani . . . . . C32 C 0.4560(2) 0.5675(2) 0.16064(16) 0.0418 1.0000 Uani . . . . . C33 C -0.05065(18) 0.49262(17) 0.10718(12) 0.0297 1.0000 Uani . . . . . C34 C -0.1208(2) 0.5669(2) 0.07465(13) 0.0358 1.0000 Uani . . . . . C35 C 0.25644(18) 0.75439(18) 0.36053(11) 0.0290 1.0000 Uani . . . . . C36 C 0.2927(3) 0.6833(2) 0.41919(13) 0.0470 1.0000 Uani . . . . . P1 P 0.74587(4) 1.00805(4) 0.36385(2) 0.0161 1.0000 Uani . . . . . C37 C 0.82728(15) 0.94084(15) 0.31881(10) 0.0184 1.0000 Uani . . . . . C38 C 0.95491(18) 0.99416(18) 0.33510(13) 0.0321 1.0000 Uani . . . . . C39 C 1.01557(19) 0.9362(2) 0.30468(15) 0.0411 1.0000 Uani . . . . . C40 C 0.94949(19) 0.82554(18) 0.25857(12) 0.0305 1.0000 Uani . . . . . C41 C 0.82231(19) 0.77258(18) 0.24156(13) 0.0324 1.0000 Uani . . . . . C42 C 0.76104(17) 0.83000(17) 0.27118(13) 0.0299 1.0000 Uani . . . . . C43 C 0.73536(15) 0.93803(15) 0.44600(9) 0.0188 1.0000 Uani . . . . . C44 C 0.78897(17) 0.85840(16) 0.46534(10) 0.0237 1.0000 Uani . . . . . C45 C 0.77305(19) 0.80325(18) 0.52645(12) 0.0293 1.0000 Uani . . . . . C46 C 0.70411(19) 0.82748(19) 0.56801(11) 0.0307 1.0000 Uani . . . . . C47 C 0.65110(18) 0.90750(19) 0.54927(11) 0.0292 1.0000 Uani . . . . . C48 C 0.66621(17) 0.96261(17) 0.48848(11) 0.0248 1.0000 Uani . . . . . C49 C 0.86027(15) 1.15787(15) 0.40848(11) 0.0210 1.0000 Uani . . . . . C50 C 0.91963(18) 1.19443(18) 0.48844(12) 0.0295 1.0000 Uani . . . . . C51 C 1.0075(2) 1.3094(2) 0.52000(14) 0.0396 1.0000 Uani . . . . . C52 C 1.0364(2) 1.38719(18) 0.47245(16) 0.0405 1.0000 Uani . . . . . C53 C 0.9778(2) 1.35158(18) 0.39353(16) 0.0396 1.0000 Uani . . . . . C54 C 0.88959(18) 1.23712(17) 0.36104(13) 0.0305 1.0000 Uani . . . . . H1 H 0.333(2) 0.9616(19) 0.2750(13) 0.022(5) 1.0000 Uiso . . . . . H2 H 0.394(2) 0.9855(19) 0.2100(12) 0.024(5) 1.0000 Uiso . . . . . H31 H 0.1708 1.0931 0.1705 0.0342 1.0000 Uiso . . . . . H51 H 0.3819 1.4325 0.2929 0.0437 1.0000 Uiso . . . . . H81 H 0.2034 0.8272 0.1584 0.0297 1.0000 Uiso . . . . . H82 H 0.1330 0.9088 0.1788 0.0297 1.0000 Uiso . . . . . H83 H 0.2023 0.9357 0.1149 0.0297 1.0000 Uiso . . . . . H91 H 0.1902 1.3917 0.2311 0.0424 0.5248 Uiso . . . 1 1 H92 H 0.1537 1.3208 0.1435 0.0424 0.5248 Uiso . . . 1 1 H101 H -0.0239 1.2729 0.1800 0.0587 0.5248 Uiso . . . 1 1 H102 H 0.0429 1.2278 0.2541 0.0587 0.5248 Uiso . . . 1 1 H103 H 0.0065 1.1570 0.1665 0.0587 0.5248 Uiso . . . 1 1 H591 H 0.1755 1.3703 0.1654 0.0411 0.4752 Uiso . . . 1 2 H592 H 0.0978 1.2297 0.1306 0.0411 0.4752 Uiso . . . 1 2 H601 H -0.0065 1.2994 0.2078 0.0572 0.4752 Uiso . . . 1 2 H602 H 0.1213 1.3467 0.2828 0.0572 0.4752 Uiso . . . 1 2 H603 H 0.0436 1.2061 0.2479 0.0572 0.4752 Uiso . . . 1 2 H111 H 0.5894 1.3816 0.4314 0.0455 0.6530 Uiso . . . 2 1 H112 H 0.6631 1.4044 0.3695 0.0455 0.6530 Uiso . . . 2 1 H121 H 0.6823 1.5821 0.4348 0.0652 0.6530 Uiso . . . 2 1 H122 H 0.5308 1.5379 0.4049 0.0652 0.6530 Uiso . . . 2 1 H123 H 0.6045 1.5607 0.3430 0.0652 0.6530 Uiso . . . 2 1 H611 H 0.6102 1.4852 0.3449 0.0456 0.3470 Uiso . . . 2 2 H612 H 0.6573 1.3891 0.3834 0.0456 0.3470 Uiso . . . 2 2 H621 H 0.6429 1.5189 0.4819 0.0598 0.3470 Uiso . . . 2 2 H622 H 0.4958 1.4812 0.4326 0.0598 0.3470 Uiso . . . 2 2 H623 H 0.5428 1.3852 0.4711 0.0598 0.3470 Uiso . . . 2 2 H151 H 0.2663 1.0010 -0.0244 0.0357 1.0000 Uiso . . . . . H171 H 0.4939 1.3381 0.0959 0.0402 1.0000 Uiso . . . . . H191 H 0.4597 0.8702 0.0426 0.0287 1.0000 Uiso . . . . . H192 H 0.3808 0.8562 0.1015 0.0287 1.0000 Uiso . . . . . H201 H 0.2576 0.7217 -0.0171 0.0365 1.0000 Uiso . . . . . H202 H 0.2754 0.8296 -0.0631 0.0365 1.0000 Uiso . . . . . H203 H 0.1965 0.8156 -0.0042 0.0365 1.0000 Uiso . . . . . H211 H 0.3157 1.3002 -0.0230 0.0471 0.5393 Uiso . . . 3 1 H212 H 0.2762 1.1793 -0.0840 0.0471 0.5393 Uiso . . . 3 1 H221 H 0.0875 1.1847 -0.0608 0.0622 0.5393 Uiso . . . 3 1 H222 H 0.1537 1.1954 0.0315 0.0622 0.5393 Uiso . . . 3 1 H223 H 0.1141 1.0745 -0.0296 0.0622 0.5393 Uiso . . . 3 1 H711 H 0.2718 1.2855 0.0298 0.0465 0.4607 Uiso . . . 3 2 H712 H 0.3040 1.2697 -0.0492 0.0465 0.4607 Uiso . . . 3 2 H721 H 0.0905 1.1813 -0.0749 0.0545 0.4607 Uiso . . . 3 2 H722 H 0.1118 1.0985 -0.0128 0.0545 0.4607 Uiso . . . 3 2 H723 H 0.1440 1.0828 -0.0918 0.0545 0.4607 Uiso . . . 3 2 H231 H 0.7471 1.2901 0.1863 0.0304 1.0000 Uiso . . . . . H232 H 0.6751 1.2764 0.2491 0.0304 1.0000 Uiso . . . . . H241 H 0.7773 1.4762 0.2486 0.0428 1.0000 Uiso . . . . . H242 H 0.6988 1.4527 0.1567 0.0428 1.0000 Uiso . . . . . H243 H 0.6268 1.4390 0.2195 0.0428 1.0000 Uiso . . . . . H271 H 0.1604 0.5443 0.0748 0.0261 1.0000 Uiso . . . . . H291 H 0.0430 0.6103 0.2544 0.0284 1.0000 Uiso . . . . . H311 H 0.4738 0.7392 0.1602 0.0337 1.0000 Uiso . . . . . H312 H 0.3683 0.6465 0.0822 0.0337 1.0000 Uiso . . . . . H321 H 0.5219 0.5740 0.1374 0.0570 1.0000 Uiso . . . . . H322 H 0.4927 0.5803 0.2181 0.0570 1.0000 Uiso . . . . . H323 H 0.3873 0.4875 0.1401 0.0570 1.0000 Uiso . . . . . H331 H -0.0939 0.4441 0.1390 0.0317 1.0000 Uiso . . . . . H332 H -0.0509 0.4399 0.0633 0.0317 1.0000 Uiso . . . . . H341 H -0.2084 0.5146 0.0420 0.0408 1.0000 Uiso . . . . . H342 H -0.1216 0.6196 0.1181 0.0408 1.0000 Uiso . . . . . H343 H -0.0786 0.6154 0.0425 0.0408 1.0000 Uiso . . . . . H351 H 0.3256 0.8339 0.3742 0.0336 1.0000 Uiso . . . . . H352 H 0.1790 0.7623 0.3629 0.0336 1.0000 Uiso . . . . . H361 H 0.3074 0.7242 0.4721 0.0548 1.0000 Uiso . . . . . H362 H 0.3705 0.6753 0.4176 0.0548 1.0000 Uiso . . . . . H363 H 0.2239 0.6037 0.4064 0.0548 1.0000 Uiso . . . . . H381 H 1.0036 1.0743 0.3687 0.0361 1.0000 Uiso . . . . . H391 H 1.1076 0.9753 0.3164 0.0473 1.0000 Uiso . . . . . H401 H 0.9935 0.7838 0.2375 0.0398 1.0000 Uiso . . . . . H411 H 0.7740 0.6925 0.2078 0.0388 1.0000 Uiso . . . . . H421 H 0.6687 0.7914 0.2582 0.0348 1.0000 Uiso . . . . . H441 H 0.8390 0.8406 0.4354 0.0288 1.0000 Uiso . . . . . H451 H 0.8117 0.7460 0.5403 0.0361 1.0000 Uiso . . . . . H461 H 0.6924 0.7874 0.6116 0.0362 1.0000 Uiso . . . . . H471 H 0.6019 0.9255 0.5797 0.0358 1.0000 Uiso . . . . . H481 H 0.6276 1.0200 0.4750 0.0304 1.0000 Uiso . . . . . H501 H 0.8993 1.1384 0.5230 0.0326 1.0000 Uiso . . . . . H511 H 1.0497 1.3356 0.5772 0.0424 1.0000 Uiso . . . . . H521 H 1.0997 1.4692 0.4953 0.0440 1.0000 Uiso . . . . . H531 H 0.9987 1.4081 0.3593 0.0448 1.0000 Uiso . . . . . H541 H 0.8474 1.2120 0.3038 0.0339 1.0000 Uiso . . . . . 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 0.01236(6) 0.01594(7) 0.01764(7) 0.00330(5) 0.00514(5) 0.00572(5) S1 0.01917(19) 0.0218(2) 0.02064(19) 0.00101(16) 0.00625(16) 0.01031(16) C1 0.0214(8) 0.0241(9) 0.0232(8) 0.0074(7) 0.0115(7) 0.0124(7) C2 0.0223(8) 0.0240(9) 0.0247(8) 0.0111(7) 0.0136(7) 0.0117(7) C3 0.0217(9) 0.0299(10) 0.0339(10) 0.0141(8) 0.0105(8) 0.0136(8) C4 0.0345(10) 0.0329(10) 0.0457(12) 0.0208(9) 0.0210(9) 0.0196(9) C5 0.0391(11) 0.0261(10) 0.0441(12) 0.0154(8) 0.0228(9) 0.0206(9) C6 0.0311(9) 0.0254(9) 0.0333(10) 0.0080(7) 0.0176(7) 0.0152(7) C7 0.0185(8) 0.0231(8) 0.0231(8) 0.0076(7) 0.0088(7) 0.0108(7) C8 0.0176(8) 0.0277(9) 0.0290(9) 0.0063(7) 0.0066(7) 0.0078(7) S2 0.01734(19) 0.01959(19) 0.02051(19) 0.00520(15) 0.00874(15) 0.00864(15) C13 0.0196(8) 0.0206(8) 0.0214(8) 0.0065(6) 0.0097(7) 0.0091(7) C14 0.0219(8) 0.0243(9) 0.0218(8) 0.0073(7) 0.0093(7) 0.0072(7) C15 0.0255(9) 0.0353(11) 0.0286(10) 0.0108(8) 0.0027(8) 0.0090(8) C16 0.0358(11) 0.0360(11) 0.0422(12) 0.0170(9) 0.0094(9) 0.0131(9) C17 0.0332(10) 0.0261(10) 0.0412(11) 0.0149(8) 0.0132(9) 0.0152(8) C18 0.0240(9) 0.0221(9) 0.0284(9) 0.0090(7) 0.0137(7) 0.0096(7) C19 0.0262(9) 0.0228(9) 0.0229(9) 0.0027(7) 0.0078(7) 0.0060(7) C20 0.0306(10) 0.0302(10) 0.0304(10) -0.0019(8) 0.0072(8) 0.0022(8) C23 0.0262(9) 0.0185(8) 0.0313(9) 0.0042(7) 0.0122(8) 0.0073(7) C24 0.0393(12) 0.0208(9) 0.0470(13) 0.0047(9) 0.0154(10) 0.0086(8) S3 0.01552(18) 0.01730(19) 0.0252(2) 0.00549(16) 0.00412(16) 0.00462(15) C25 0.0175(8) 0.0148(7) 0.0229(8) 0.0047(6) 0.0054(6) 0.0052(6) C26 0.0236(8) 0.0161(8) 0.0240(8) 0.0047(6) 0.0092(7) 0.0081(7) C27 0.0249(9) 0.0180(8) 0.0223(8) -0.0007(6) 0.0049(7) 0.0080(7) C28 0.0205(8) 0.0154(8) 0.0277(9) 0.0011(7) 0.0040(7) 0.0052(6) C29 0.0206(8) 0.0214(8) 0.0291(9) 0.0053(7) 0.0102(7) 0.0075(7) C30 0.0198(8) 0.0192(8) 0.0224(8) 0.0051(6) 0.0073(7) 0.0070(7) C31 0.0281(9) 0.0251(9) 0.0311(10) 0.0044(7) 0.0145(8) 0.0096(8) C32 0.0430(13) 0.0363(12) 0.0631(15) 0.0137(11) 0.0305(12) 0.0243(10) C33 0.0207(9) 0.0233(9) 0.0352(10) -0.0024(8) 0.0032(8) 0.0044(7) C34 0.0300(10) 0.0399(12) 0.0320(10) -0.0041(9) 0.0013(8) 0.0175(9) C35 0.0265(9) 0.0329(10) 0.0246(9) 0.0007(8) 0.0109(8) 0.0078(8) C36 0.0577(15) 0.0522(15) 0.0272(11) 0.0127(10) 0.0145(10) 0.0165(12) P1 0.01295(18) 0.01697(19) 0.01825(19) 0.00205(15) 0.00467(15) 0.00675(15) C37 0.0181(8) 0.0206(8) 0.0187(8) 0.0042(6) 0.0070(6) 0.0098(6) C38 0.0178(9) 0.0314(10) 0.0410(11) -0.0089(8) 0.0099(8) 0.0065(8) C39 0.0189(9) 0.0430(12) 0.0563(14) -0.0093(10) 0.0153(9) 0.0089(9) C40 0.0280(10) 0.0329(10) 0.0384(11) 0.0023(8) 0.0175(8) 0.0172(8) C41 0.0286(10) 0.0244(9) 0.0440(12) -0.0027(8) 0.0144(9) 0.0107(8) C42 0.0193(9) 0.0253(9) 0.0423(11) -0.0032(8) 0.0111(8) 0.0074(7) C43 0.0149(7) 0.0210(8) 0.0163(7) 0.0004(6) 0.0028(6) 0.0054(6) C44 0.0223(8) 0.0271(9) 0.0226(8) 0.0048(7) 0.0068(7) 0.0115(7) C45 0.0320(10) 0.0286(10) 0.0296(10) 0.0101(8) 0.0100(8) 0.0144(8) C46 0.0319(10) 0.0339(10) 0.0246(9) 0.0106(8) 0.0113(8) 0.0090(8) C47 0.0264(9) 0.0386(11) 0.0245(9) 0.0052(8) 0.0131(8) 0.0120(8) C48 0.0231(9) 0.0301(9) 0.0229(8) 0.0028(7) 0.0075(7) 0.0133(7) C49 0.0138(7) 0.0192(8) 0.0288(9) 0.0001(7) 0.0055(7) 0.0077(6) C50 0.0222(9) 0.0290(10) 0.0303(10) -0.0056(8) 0.0068(8) 0.0068(8) C51 0.0287(10) 0.0349(11) 0.0423(12) -0.0156(9) 0.0067(9) 0.0075(9) C52 0.0245(10) 0.0200(9) 0.0655(15) -0.0083(10) 0.0072(10) 0.0062(8) C53 0.0262(10) 0.0218(10) 0.0639(15) 0.0094(10) 0.0092(10) 0.0066(8) C54 0.0210(9) 0.0241(9) 0.0396(11) 0.0060(8) 0.0037(8) 0.0067(7) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 . S1 . 2.2607(4) yes Ru1 . S2 . 2.2836(4) yes Ru1 . S3 . 2.2983(4) yes Ru1 . P1 . 2.2518(4) yes S1 . C1 . 1.7753(18) yes C1 . C2 . 1.402(3) yes C1 . C6 . 1.415(3) yes C2 . C3 . 1.397(2) yes C2 . C7 . 1.512(2) yes C3 . C4 . 1.395(3) yes C3 . H31 . 1.000 no C4 . C5 . 1.387(3) yes C4 . C9 . 1.491(5) yes C4 . C59 . 1.557(6) yes C5 . C6 . 1.395(3) yes C5 . H51 . 1.000 no C6 . C11 . 1.536(6) yes C6 . C61 . 1.492(10) yes C7 . C8 . 1.526(2) yes C7 . H1 . 0.96(2) no C7 . H2 . 1.00(2) no C8 . H81 . 1.000 no C8 . H82 . 1.000 no C8 . H83 . 1.000 no C9 . C10 . 1.511(7) yes C9 . H91 . 1.000 no C9 . H92 . 1.000 no C10 . H101 . 1.000 no C10 . H102 . 1.000 no C10 . H103 . 1.000 no C59 . C60 . 1.587(8) yes C59 . H591 . 1.000 no C59 . H592 . 1.000 no C60 . H601 . 1.000 no C60 . H602 . 1.000 no C60 . H603 . 1.000 no C11 . C12 . 1.499(7) yes C11 . H111 . 1.000 no C11 . H112 . 1.000 no C12 . H121 . 1.000 no C12 . H122 . 1.000 no C12 . H123 . 1.000 no C61 . C62 . 1.561(11) yes C61 . H611 . 1.000 no C61 . H612 . 1.000 no C62 . H621 . 1.000 no C62 . H622 . 1.000 no C62 . H623 . 1.000 no S2 . C13 . 1.7874(18) yes C13 . C14 . 1.416(2) yes C13 . C18 . 1.413(2) yes C14 . C15 . 1.390(3) yes C14 . C19 . 1.505(3) yes C15 . C16 . 1.387(3) yes C15 . H151 . 1.000 no C16 . C17 . 1.388(3) yes C16 . C21 . 1.521(5) yes C16 . C71 . 1.555(6) yes C17 . C18 . 1.394(3) yes C17 . H171 . 1.000 no C18 . C23 . 1.512(3) yes C19 . C20 . 1.530(3) yes C19 . H191 . 1.000 no C19 . H192 . 1.000 no C20 . H201 . 1.000 no C20 . H202 . 1.000 no C20 . H203 . 1.000 no C21 . C22 . 1.624(9) yes C21 . H211 . 1.000 no C21 . H212 . 1.000 no C22 . H221 . 1.000 no C22 . H222 . 1.000 no C22 . H223 . 1.000 no C71 . C72 . 1.482(8) yes C71 . H711 . 1.000 no C71 . H712 . 1.000 no C72 . H721 . 1.000 no C72 . H722 . 1.000 no C72 . H723 . 1.000 no C23 . C24 . 1.526(3) yes C23 . H231 . 1.000 no C23 . H232 . 1.000 no C24 . H241 . 1.000 no C24 . H242 . 1.000 no C24 . H243 . 1.000 no S3 . C25 . 1.7796(17) yes C25 . C26 . 1.409(2) yes C25 . C30 . 1.412(2) yes C26 . C27 . 1.399(2) yes C26 . C31 . 1.511(3) yes C27 . C28 . 1.388(3) yes C27 . H271 . 1.000 no C28 . C29 . 1.394(3) yes C28 . C33 . 1.512(2) yes C29 . C30 . 1.391(2) yes C29 . H291 . 1.000 no C30 . C35 . 1.515(3) yes C31 . C32 . 1.526(3) yes C31 . H311 . 1.000 no C31 . H312 . 1.000 no C32 . H321 . 1.000 no C32 . H322 . 1.000 no C32 . H323 . 1.000 no C33 . C34 . 1.522(3) yes C33 . H331 . 1.000 no C33 . H332 . 1.000 no C34 . H341 . 1.000 no C34 . H342 . 1.000 no C34 . H343 . 1.000 no C35 . C36 . 1.523(3) yes C35 . H351 . 1.000 no C35 . H352 . 1.000 no C36 . H361 . 1.000 no C36 . H362 . 1.000 no C36 . H363 . 1.000 no P1 . C37 . 1.8297(17) yes P1 . C43 . 1.8261(18) yes P1 . C49 . 1.8291(18) yes C37 . C38 . 1.387(2) yes C37 . C42 . 1.390(3) yes C38 . C39 . 1.395(3) yes C38 . H381 . 1.000 no C39 . C40 . 1.378(3) yes C39 . H391 . 1.000 no C40 . C41 . 1.380(3) yes C40 . H401 . 1.000 no C41 . C42 . 1.389(3) yes C41 . H411 . 1.000 no C42 . H421 . 1.000 no C43 . C44 . 1.390(2) yes C43 . C48 . 1.398(2) yes C44 . C45 . 1.395(3) yes C44 . H441 . 1.000 no C45 . C46 . 1.382(3) yes C45 . H451 . 1.000 no C46 . C47 . 1.387(3) yes C46 . H461 . 1.000 no C47 . C48 . 1.387(3) yes C47 . H471 . 1.000 no C48 . H481 . 1.000 no C49 . C50 . 1.397(3) yes C49 . C54 . 1.395(3) yes C50 . C51 . 1.398(3) yes C50 . H501 . 1.000 no C51 . C52 . 1.383(4) yes C51 . H511 . 1.000 no C52 . C53 . 1.379(4) yes C52 . H521 . 1.000 no C53 . C54 . 1.396(3) yes C53 . H531 . 1.000 no C54 . H541 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 . Ru1 . S2 . 101.758(16) yes S1 . Ru1 . S3 . 134.486(17) yes S2 . Ru1 . S3 . 123.737(16) yes S1 . Ru1 . P1 . 91.742(16) yes S2 . Ru1 . P1 . 91.863(16) yes S3 . Ru1 . P1 . 86.008(15) yes Ru1 . S1 . C1 . 109.74(6) yes S1 . C1 . C2 . 122.12(13) yes S1 . C1 . C6 . 117.41(14) yes C2 . C1 . C6 . 120.45(16) yes C1 . C2 . C3 . 119.05(17) yes C1 . C2 . C7 . 120.91(15) yes C3 . C2 . C7 . 120.00(17) yes C2 . C3 . C4 . 121.47(19) yes C2 . C3 . H31 . 119.264 no C4 . C3 . H31 . 119.264 no C3 . C4 . C5 . 118.51(18) yes C3 . C4 . C9 . 126.3(3) yes C5 . C4 . C9 . 114.9(3) yes C3 . C4 . C59 . 114.3(3) yes C5 . C4 . C59 . 127.2(3) yes C4 . C5 . C6 . 122.27(18) yes C4 . C5 . H51 . 118.866 no C6 . C5 . H51 . 118.866 no C1 . C6 . C5 . 118.24(18) yes C1 . C6 . C11 . 119.2(3) yes C5 . C6 . C11 . 122.3(3) yes C1 . C6 . C61 . 124.6(4) yes C5 . C6 . C61 . 117.1(4) yes C2 . C7 . C8 . 116.49(15) yes C2 . C7 . H1 . 108.9(13) no C8 . C7 . H1 . 109.6(13) no C2 . C7 . H2 . 108.8(13) no C8 . C7 . H2 . 104.7(13) no H1 . C7 . H2 . 108.0(18) no C7 . C8 . H81 . 109.467 no C7 . C8 . H82 . 109.467 no H81 . C8 . H82 . 109.476 no C7 . C8 . H83 . 109.467 no H81 . C8 . H83 . 109.476 no H82 . C8 . H83 . 109.476 no C4 . C9 . C10 . 115.2(4) yes C4 . C9 . H91 . 108.029 no C10 . C9 . H91 . 108.029 no C4 . C9 . H92 . 108.029 no C10 . C9 . H92 . 108.029 no H91 . C9 . H92 . 109.467 no C9 . C10 . H101 . 109.467 no C9 . C10 . H102 . 109.467 no H101 . C10 . H102 . 109.476 no C9 . C10 . H103 . 109.467 no H101 . C10 . H103 . 109.476 no H102 . C10 . H103 . 109.476 no C4 . C59 . C60 . 104.7(4) yes C4 . C59 . H591 . 110.652 no C60 . C59 . H591 . 110.652 no C4 . C59 . H592 . 110.652 no C60 . C59 . H592 . 110.652 no H591 . C59 . H592 . 109.467 no C59 . C60 . H601 . 109.467 no C59 . C60 . H602 . 109.467 no C59 . C60 . H603 . 109.466 no H601 . C60 . H602 . 109.476 no H601 . C60 . H603 . 109.476 no H602 . C60 . H603 . 109.476 no C6 . C11 . C12 . 115.6(4) yes C6 . C11 . H111 . 107.912 no C12 . C11 . H111 . 107.911 no C6 . C11 . H112 . 107.912 no C12 . C11 . H112 . 107.911 no H111 . C11 . H112 . 109.467 no C11 . C12 . H121 . 109.467 no C11 . C12 . H122 . 109.467 no H121 . C12 . H122 . 109.475 no C11 . C12 . H123 . 109.467 no H121 . C12 . H123 . 109.475 no H122 . C12 . H123 . 109.476 no C6 . C61 . C62 . 108.7(7) yes C6 . C61 . H611 . 109.665 no C62 . C61 . H611 . 109.665 no C6 . C61 . H612 . 109.665 no C62 . C61 . H612 . 109.665 no H611 . C61 . H612 . 109.467 no C61 . C62 . H621 . 109.467 no C61 . C62 . H622 . 109.467 no H621 . C62 . H622 . 109.476 no C61 . C62 . H623 . 109.466 no H621 . C62 . H623 . 109.475 no H622 . C62 . H623 . 109.476 no Ru1 . S2 . C13 . 107.54(6) yes S2 . C13 . C14 . 120.04(13) yes S2 . C13 . C18 . 119.85(13) yes C14 . C13 . C18 . 120.07(16) yes C13 . C14 . C15 . 118.72(17) yes C13 . C14 . C19 . 120.70(16) yes C15 . C14 . C19 . 120.58(17) yes C14 . C15 . C16 . 121.94(19) yes C14 . C15 . H151 . 119.029 no C16 . C15 . H151 . 119.029 no C15 . C16 . C17 . 118.65(19) yes C15 . C16 . C21 . 116.2(3) yes C17 . C16 . C21 . 124.6(3) yes C15 . C16 . C71 . 124.4(3) yes C17 . C16 . C71 . 116.3(3) yes C16 . C17 . C18 . 122.01(19) yes C16 . C17 . H171 . 118.994 no C18 . C17 . H171 . 118.994 no C13 . C18 . C17 . 118.54(17) yes C13 . C18 . C23 . 120.21(16) yes C17 . C18 . C23 . 121.24(17) yes C14 . C19 . C20 . 115.94(17) yes C14 . C19 . H191 . 107.831 no C20 . C19 . H191 . 107.831 no C14 . C19 . H192 . 107.831 no C20 . C19 . H192 . 107.831 no H191 . C19 . H192 . 109.467 no C19 . C20 . H201 . 109.467 no C19 . C20 . H202 . 109.467 no H201 . C20 . H202 . 109.476 no C19 . C20 . H203 . 109.467 no H201 . C20 . H203 . 109.476 no H202 . C20 . H203 . 109.476 no C16 . C21 . C22 . 106.9(4) yes C16 . C21 . H211 . 110.104 no C22 . C21 . H211 . 110.104 no C16 . C21 . H212 . 110.104 no C22 . C21 . H212 . 110.104 no H211 . C21 . H212 . 109.467 no C21 . C22 . H221 . 109.467 no C21 . C22 . H222 . 109.467 no H221 . C22 . H222 . 109.476 no C21 . C22 . H223 . 109.467 no H221 . C22 . H223 . 109.476 no H222 . C22 . H223 . 109.476 no C16 . C71 . C72 . 114.5(5) yes C16 . C71 . H711 . 108.198 no C72 . C71 . H711 . 108.198 no C16 . C71 . H712 . 108.198 no C72 . C71 . H712 . 108.197 no H711 . C71 . H712 . 109.467 no C71 . C72 . H721 . 109.467 no C71 . C72 . H722 . 109.467 no C71 . C72 . H723 . 109.467 no H721 . C72 . H722 . 109.476 no H721 . C72 . H723 . 109.476 no H722 . C72 . H723 . 109.476 no C18 . C23 . C24 . 116.09(17) yes C18 . C23 . H231 . 107.792 no C24 . C23 . H231 . 107.793 no C18 . C23 . H232 . 107.792 no C24 . C23 . H232 . 107.792 no H231 . C23 . H232 . 109.467 no C23 . C24 . H241 . 109.467 no C23 . C24 . H242 . 109.467 no H241 . C24 . H242 . 109.476 no C23 . C24 . H243 . 109.467 no H241 . C24 . H243 . 109.476 no H242 . C24 . H243 . 109.476 no Ru1 . S3 . C25 . 113.36(6) yes S3 . C25 . C26 . 120.16(13) yes S3 . C25 . C30 . 119.16(13) yes C26 . C25 . C30 . 120.54(15) yes C25 . C26 . C27 . 118.21(16) yes C25 . C26 . C31 . 123.13(16) yes C27 . C26 . C31 . 118.58(16) yes C26 . C27 . C28 . 122.44(16) yes C26 . C27 . H271 . 118.782 no C28 . C27 . H271 . 118.782 no C27 . C28 . C29 . 117.95(16) yes C27 . C28 . C33 . 121.12(17) yes C29 . C28 . C33 . 120.90(17) yes C28 . C29 . C30 . 122.27(17) yes C28 . C29 . H291 . 118.864 no C30 . C29 . H291 . 118.864 no C25 . C30 . C29 . 118.53(16) yes C25 . C30 . C35 . 122.41(16) yes C29 . C30 . C35 . 119.03(16) yes C26 . C31 . C32 . 112.37(16) yes C26 . C31 . H311 . 108.742 no C32 . C31 . H311 . 108.742 no C26 . C31 . H312 . 108.742 no C32 . C31 . H312 . 108.742 no H311 . C31 . H312 . 109.467 no C31 . C32 . H321 . 109.467 no C31 . C32 . H322 . 109.467 no H321 . C32 . H322 . 109.476 no C31 . C32 . H323 . 109.467 no H321 . C32 . H323 . 109.476 no H322 . C32 . H323 . 109.476 no C28 . C33 . C34 . 111.95(16) yes C28 . C33 . H331 . 108.849 no C34 . C33 . H331 . 108.849 no C28 . C33 . H332 . 108.849 no C34 . C33 . H332 . 108.849 no H331 . C33 . H332 . 109.467 no C33 . C34 . H341 . 109.467 no C33 . C34 . H342 . 109.467 no H341 . C34 . H342 . 109.476 no C33 . C34 . H343 . 109.467 no H341 . C34 . H343 . 109.476 no H342 . C34 . H343 . 109.476 no C30 . C35 . C36 . 112.40(18) yes C30 . C35 . H351 . 108.736 no C36 . C35 . H351 . 108.736 no C30 . C35 . H352 . 108.736 no C36 . C35 . H352 . 108.736 no H351 . C35 . H352 . 109.467 no C35 . C36 . H361 . 109.467 no C35 . C36 . H362 . 109.466 no H361 . C36 . H362 . 109.476 no C35 . C36 . H363 . 109.467 no H361 . C36 . H363 . 109.476 no H362 . C36 . H363 . 109.476 no Ru1 . P1 . C37 . 115.68(6) yes Ru1 . P1 . C43 . 111.41(5) yes C37 . P1 . C43 . 104.06(8) yes Ru1 . P1 . C49 . 116.31(6) yes C37 . P1 . C49 . 104.25(8) yes C43 . P1 . C49 . 103.75(8) yes P1 . C37 . C38 . 121.62(13) yes P1 . C37 . C42 . 119.15(13) yes C38 . C37 . C42 . 119.08(16) yes C37 . C38 . C39 . 120.14(18) yes C37 . C38 . H381 . 119.931 no C39 . C38 . H381 . 119.930 no C38 . C39 . C40 . 120.39(18) yes C38 . C39 . H391 . 119.803 no C40 . C39 . H391 . 119.803 no C39 . C40 . C41 . 119.69(17) yes C39 . C40 . H401 . 120.154 no C41 . C40 . H401 . 120.154 no C40 . C41 . C42 . 120.28(18) yes C40 . C41 . H411 . 119.860 no C42 . C41 . H411 . 119.860 no C37 . C42 . C41 . 120.40(17) yes C37 . C42 . H421 . 119.799 no C41 . C42 . H421 . 119.799 no P1 . C43 . C44 . 122.38(13) yes P1 . C43 . C48 . 118.09(13) yes C44 . C43 . C48 . 119.47(16) yes C43 . C44 . C45 . 120.00(17) yes C43 . C44 . H441 . 119.999 no C45 . C44 . H441 . 119.999 no C44 . C45 . C46 . 120.27(18) yes C44 . C45 . H451 . 119.865 no C46 . C45 . H451 . 119.865 no C45 . C46 . C47 . 119.96(18) yes C45 . C46 . H461 . 120.021 no C47 . C46 . H461 . 120.021 no C46 . C47 . C48 . 120.19(17) yes C46 . C47 . H471 . 119.908 no C48 . C47 . H471 . 119.907 no C43 . C48 . C47 . 120.11(17) yes C43 . C48 . H481 . 119.943 no C47 . C48 . H481 . 119.943 no P1 . C49 . C50 . 121.84(15) yes P1 . C49 . C54 . 118.81(14) yes C50 . C49 . C54 . 119.34(17) yes C49 . C50 . C51 . 119.9(2) yes C49 . C50 . H501 . 120.047 no C51 . C50 . H501 . 120.047 no C50 . C51 . C52 . 120.3(2) yes C50 . C51 . H511 . 119.840 no C52 . C51 . H511 . 119.840 no C51 . C52 . C53 . 119.98(19) yes C51 . C52 . H521 . 120.011 no C53 . C52 . H521 . 120.010 no C52 . C53 . C54 . 120.5(2) yes C52 . C53 . H531 . 119.771 no C54 . C53 . H531 . 119.771 no C49 . C54 . C53 . 120.0(2) yes C49 . C54 . H541 . 120.005 no C53 . C54 . H541 . 120.005 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag Ru1 C7 2.719(2) yes Ru1 H2 2.06(2) yes # agostic carbon-hydrogen bond # Attachment '5.cif' data_arc839 _database_code_depnum_ccdc_archive 'CCDC 287813' #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_special_details ; Geometric restraints were applied to the disordered groups C10-C82 and C25-C97. C-C bond lengths were restrained to 1.54(2) \%A and C-C-C bond angles to 112(2) \% ; #============================================================= _cell_length_a 12.1170(2) _cell_angle_alpha 106.9647(6) _cell_length_b 13.7658(2) _cell_angle_beta 91.7024(6) _cell_length_c 20.7248(3) _cell_angle_gamma 98.7577(6) _cell_volume 3257.86(9) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'Ru ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B 'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 2 _chemical_formula_sum ' C72 H88 O2 P2 Ru S2 ' _chemical_formula_moiety ' C66 H76 P2 Ru S2, 2(C3 H6 O) ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 1212.64 _cell_measurement_reflns_used 41524 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _exptl_crystal_description ' block ' _exptl_crystal_colour ' green-brown ' _exptl_crystal_size_min 0.18 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_max 0.24 _exptl_crystal_density_diffrn 1.236 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1284 _exptl_absorpt_coefficient_mu 0.397 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.91 _exptl_absorpt_correction_T_max 0.93 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 41524 _reflns_number_total 14748 _diffrn_reflns_av_R_equivalents 0.043 _diffrn_reflns_theta_min 5.099 _diffrn_reflns_theta_max 27.503 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.503 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _reflns_limit_h_min -15 _reflns_limit_h_max 15 _reflns_limit_k_min -17 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 26 _refine_diff_density_min -0.61 _refine_diff_density_max 0.61 _refine_ls_number_reflns 10682 _refine_ls_number_restraints 24 _refine_ls_number_parameters 708 #_refine_ls_R_factor_ref 0.0364 _refine_ls_wR_factor_ref 0.0405 _refine_ls_goodness_of_fit_ref 1.0985 #_reflns_number_all 14748 _refine_ls_R_factor_all 0.0598 _refine_ls_wR_factor_all 0.0547 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 10682 _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_gt 0.0405 _refine_ls_shift/su_max 0.014153 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.699 0.228 0.412 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_disorder_assembly _atom_site_refinement_disorder_group Ru1 Ru 0.571349(15) 0.470708(14) 0.252436(9) 0.0172 1.0000 Uani . . . . . S1 S 0.56051(5) 0.42619(5) 0.35047(3) 0.0261 1.0000 Uani . . . . . C1 C 0.4817(2) 0.29950(19) 0.33518(12) 0.0261 1.0000 Uani . . . . . C2 C 0.5422(3) 0.2174(2) 0.33170(12) 0.0336 1.0000 Uani . . . . . C3 C 0.4819(3) 0.1205(2) 0.32468(15) 0.0447 1.0000 Uani . . . . . C4 C 0.3669(4) 0.1001(2) 0.31995(15) 0.0515 1.0000 Uani D . . . . C5 C 0.3086(3) 0.1817(3) 0.32455(16) 0.0447 1.0000 Uani . . . . . C6 C 0.3639(2) 0.2823(2) 0.33327(13) 0.0322 1.0000 Uani . . . . . C7 C 0.6696(3) 0.2356(3) 0.33962(15) 0.0406 1.0000 Uani . . . . . C8 C 0.7229(4) 0.1407(4) 0.30682(18) 0.0660 1.0000 Uani . . . . . C9 C 0.7104(3) 0.2785(3) 0.41448(16) 0.0459 1.0000 Uani . . . . . C10 C 0.3169(5) -0.0127(4) 0.3106(2) 0.0387(14) 0.652(12) Uiso D . P 1 1 C11 C 0.2281(6) -0.0487(5) 0.2473(3) 0.0509(17) 0.652(12) Uiso D . P 1 1 C12 C 0.2591(5) -0.0226(4) 0.3724(3) 0.0500(17) 0.652(12) Uiso D . P 1 1 C80 C 0.2693(9) 0.0046(7) 0.3127(4) 0.045(3) 0.348(12) Uiso D . P 1 2 C81 C 0.2590(8) -0.0659(7) 0.2424(4) 0.029(2) 0.348(12) Uiso D . P 1 2 C82 C 0.3156(15) -0.0533(12) 0.3559(8) 0.093(6) 0.348(12) Uiso D . P 1 2 C13 C 0.2998(2) 0.3711(2) 0.34599(15) 0.0358 1.0000 Uani . . . . . C14 C 0.1796(3) 0.3428(3) 0.31346(19) 0.0558 1.0000 Uani . . . . . C15 C 0.3004(3) 0.4232(3) 0.42245(16) 0.0431 1.0000 Uani . . . . . S2 S 0.60279(5) 0.39828(5) 0.14229(3) 0.0236 1.0000 Uani . . . . . C16 C 0.6936(2) 0.30685(18) 0.14128(11) 0.0228 1.0000 Uani . . . . . C17 C 0.6452(2) 0.20281(19) 0.13208(12) 0.0256 1.0000 Uani . . . . . C18 C 0.7162(3) 0.1305(2) 0.12632(15) 0.0378 1.0000 Uani . . . . . C19 C 0.8322(3) 0.1571(2) 0.12864(18) 0.0478 1.0000 Uani D . . . . C20 C 0.8772(2) 0.2586(2) 0.13758(17) 0.0440 1.0000 Uani . . . . . C21 C 0.8110(2) 0.3349(2) 0.14338(13) 0.0303 1.0000 Uani . . . . . C22 C 0.5187(2) 0.16880(19) 0.12399(12) 0.0274 1.0000 Uani . . . . . C23 C 0.4779(3) 0.0703(2) 0.14258(16) 0.0433 1.0000 Uani . . . . . C24 C 0.4752(2) 0.1556(2) 0.05106(14) 0.0347 1.0000 Uani . . . . . C25 C 0.9180(4) 0.0833(4) 0.1151(3) 0.0356(15) 0.609(12) Uiso D . P 2 1 C26 C 0.9690(7) 0.0866(6) 0.1899(4) 0.054(2) 0.609(12) Uiso D . P 2 1 C27 C 0.8594(5) -0.0290(5) 0.0804(3) 0.0536(19) 0.609(12) Uiso D . P 2 1 C95 C 0.8865(8) 0.0625(7) 0.1338(5) 0.055(3) 0.391(12) Uiso D . P 2 2 C96 C 0.9881(8) 0.0917(7) 0.1753(5) 0.039(2) 0.391(12) Uiso D . P 2 2 C97 C 0.9079(11) 0.0064(10) 0.0620(6) 0.078(4) 0.391(12) Uiso D . P 2 2 C28 C 0.8642(2) 0.4439(2) 0.14712(14) 0.0349 1.0000 Uani . . . . . C29 C 0.9855(3) 0.4762(3) 0.17774(17) 0.0489 1.0000 Uani . . . . . C30 C 0.8586(3) 0.4589(3) 0.07677(16) 0.0485 1.0000 Uani . . . . . P1 P 0.43830(5) 0.54059(4) 0.21209(3) 0.0184 1.0000 Uani . . . . . C31 C 0.33687(19) 0.44088(19) 0.15042(12) 0.0240 1.0000 Uani . . . . . C32 C 0.3089(2) 0.3458(2) 0.16211(14) 0.0294 1.0000 Uani . . . . . C33 C 0.2299(2) 0.2679(2) 0.11891(16) 0.0394 1.0000 Uani . . . . . C34 C 0.1788(2) 0.2846(3) 0.06325(15) 0.0445 1.0000 Uani . . . . . C35 C 0.2054(2) 0.3779(3) 0.05114(14) 0.0388 1.0000 Uani . . . . . C36 C 0.2836(2) 0.4565(2) 0.09429(13) 0.0317 1.0000 Uani . . . . . C37 C 0.34385(19) 0.60181(17) 0.27333(11) 0.0209 1.0000 Uani . . . . . C38 C 0.3660(2) 0.6212(2) 0.34236(13) 0.0271 1.0000 Uani . . . . . C39 C 0.2927(2) 0.6674(2) 0.38774(14) 0.0339 1.0000 Uani . . . . . C40 C 0.1966(2) 0.6933(2) 0.36429(14) 0.0332 1.0000 Uani . . . . . C41 C 0.1739(2) 0.6738(2) 0.29537(15) 0.0348 1.0000 Uani . . . . . C42 C 0.2462(2) 0.6280(2) 0.25026(13) 0.0306 1.0000 Uani . . . . . C43 C 0.4775(2) 0.63765(18) 0.16858(12) 0.0227 1.0000 Uani . . . . . C44 C 0.5138(2) 0.6090(2) 0.10311(13) 0.0286 1.0000 Uani . . . . . C45 C 0.5528(3) 0.6831(2) 0.07224(14) 0.0356 1.0000 Uani . . . . . C46 C 0.5586(3) 0.7871(2) 0.10701(16) 0.0398 1.0000 Uani . . . . . C47 C 0.5230(3) 0.8161(2) 0.17153(15) 0.0363 1.0000 Uani . . . . . C48 C 0.4821(2) 0.74202(19) 0.20230(13) 0.0280 1.0000 Uani . . . . . P2 P 0.69127(5) 0.61149(4) 0.31392(3) 0.0191 1.0000 Uani . . . . . C49 C 0.8042(2) 0.5726(2) 0.35725(12) 0.0254 1.0000 Uani . . . . . C50 C 0.8374(2) 0.4797(2) 0.32445(14) 0.0299 1.0000 Uani . . . . . C51 C 0.9257(2) 0.4469(2) 0.35262(16) 0.0388 1.0000 Uani . . . . . C52 C 0.9803(2) 0.5073(3) 0.41397(16) 0.0403 1.0000 Uani . . . . . C53 C 0.9483(2) 0.6003(3) 0.44682(15) 0.0402 1.0000 Uani . . . . . C54 C 0.8606(2) 0.6337(2) 0.41894(14) 0.0326 1.0000 Uani . . . . . C55 C 0.77489(19) 0.69084(18) 0.26912(12) 0.0222 1.0000 Uani . . . . . C56 C 0.7589(2) 0.67253(19) 0.19964(12) 0.0270 1.0000 Uani . . . . . C57 C 0.8266(2) 0.7325(2) 0.16755(14) 0.0352 1.0000 Uani . . . . . C58 C 0.9110(2) 0.8100(2) 0.20442(15) 0.0358 1.0000 Uani . . . . . C59 C 0.9276(2) 0.8289(2) 0.27390(15) 0.0375 1.0000 Uani . . . . . C60 C 0.8599(2) 0.7700(2) 0.30629(14) 0.0323 1.0000 Uani . . . . . C61 C 0.6401(2) 0.70957(18) 0.38112(12) 0.0242 1.0000 Uani . . . . . C62 C 0.6145(2) 0.6900(2) 0.44244(13) 0.0310 1.0000 Uani . . . . . C63 C 0.5665(3) 0.7603(2) 0.49138(14) 0.0391 1.0000 Uani . . . . . C64 C 0.5421(3) 0.8485(2) 0.47936(16) 0.0445 1.0000 Uani . . . . . C65 C 0.5670(3) 0.8684(2) 0.41930(16) 0.0409 1.0000 Uani . . . . . C66 C 0.6168(2) 0.7995(2) 0.37047(13) 0.0295 1.0000 Uani . . . . . O1 O 0.0100(3) 0.8756(2) 0.46160(17) 0.0835 1.0000 Uani . . . . . C67 C 0.0506(4) 0.9006(3) 0.5202(2) 0.0657 1.0000 Uani . . . . . C68 C -0.0095(6) 0.8745(5) 0.5757(3) 0.1035 1.0000 Uani . . . . . C69 C 0.1660(4) 0.9593(4) 0.5398(3) 0.0849 1.0000 Uani . . . . . O2 O 0.0539(3) 0.7987(4) 0.05798(18) 0.0969 1.0000 Uani . . . . . C70 C 0.1457(3) 0.7843(3) 0.06616(15) 0.0446 1.0000 Uani . . . . . C71 C 0.1632(5) 0.7053(4) 0.0999(2) 0.0804 1.0000 Uani . . . . . C72 C 0.2459(5) 0.8340(5) 0.0424(2) 0.1079 1.0000 Uani . . . . . H31 H 0.5240 0.0628 0.3230 0.0528 1.0000 Uiso . . . . . H51 H 0.2249 0.1679 0.3215 0.0507 1.0000 Uiso . . . . . H71 H 0.6942 0.2863 0.3147 0.0530 1.0000 Uiso . . . . . H81 H 0.8063 0.1595 0.3145 0.0834 1.0000 Uiso . . . . . H82 H 0.6964 0.0850 0.3275 0.0834 1.0000 Uiso . . . . . H83 H 0.7008 0.1157 0.2571 0.0834 1.0000 Uiso . . . . . H91 H 0.7942 0.2902 0.4192 0.0564 1.0000 Uiso . . . . . H92 H 0.6804 0.2281 0.4386 0.0564 1.0000 Uiso . . . . . H93 H 0.6835 0.3452 0.4346 0.0564 1.0000 Uiso . . . . . H101 H 0.3773 -0.0559 0.3037 0.0464 0.652 Uiso . . . 1 1 H111 H 0.1937 -0.1224 0.2397 0.0611 0.652 Uiso . . . 1 1 H112 H 0.1683 -0.0048 0.2557 0.0611 0.652 Uiso . . . 1 1 H113 H 0.2661 -0.0419 0.2063 0.0611 0.652 Uiso . . . 1 1 H121 H 0.2269 -0.0965 0.3656 0.0600 0.652 Uiso . . . 1 1 H122 H 0.3146 0.0026 0.4128 0.0600 0.652 Uiso . . . 1 1 H123 H 0.1977 0.0195 0.3797 0.0600 0.652 Uiso . . . 1 1 H801 H 0.1960 0.0270 0.3248 0.0544 0.348 Uiso . . . 1 2 H811 H 0.1978 -0.1257 0.2379 0.0342 0.348 Uiso . . . 1 2 H812 H 0.3313 -0.0914 0.2320 0.0342 0.348 Uiso . . . 1 2 H813 H 0.2408 -0.0280 0.2101 0.0342 0.348 Uiso . . . 1 2 H821 H 0.2597 -0.1154 0.3546 0.1119 0.348 Uiso . . . 1 2 H822 H 0.3313 -0.0075 0.4037 0.1119 0.348 Uiso . . . 1 2 H823 H 0.3866 -0.0753 0.3382 0.1119 0.348 Uiso . . . 1 2 H131 H 0.3398 0.4197 0.3234 0.0450 1.0000 Uiso . . . . . H141 H 0.1435 0.4058 0.3244 0.0696 1.0000 Uiso . . . . . H142 H 0.1361 0.2899 0.3315 0.0696 1.0000 Uiso . . . . . H143 H 0.1806 0.3143 0.2633 0.0696 1.0000 Uiso . . . . . H151 H 0.2578 0.4819 0.4305 0.0550 1.0000 Uiso . . . . . H152 H 0.3794 0.4496 0.4422 0.0550 1.0000 Uiso . . . . . H153 H 0.2644 0.3720 0.4444 0.0550 1.0000 Uiso . . . . . H181 H 0.6828 0.0571 0.1203 0.0439 1.0000 Uiso . . . . . H201 H 0.9605 0.2784 0.1400 0.0481 1.0000 Uiso . . . . . H221 H 0.4877 0.2247 0.1571 0.0323 1.0000 Uiso . . . . . H231 H 0.3943 0.0537 0.1358 0.0505 1.0000 Uiso . . . . . H232 H 0.5021 0.0808 0.1910 0.0505 1.0000 Uiso . . . . . H233 H 0.5107 0.0121 0.1130 0.0505 1.0000 Uiso . . . . . H241 H 0.3921 0.1332 0.0458 0.0412 1.0000 Uiso . . . . . H242 H 0.4940 0.2226 0.0409 0.0412 1.0000 Uiso . . . . . H243 H 0.5111 0.1022 0.0190 0.0412 1.0000 Uiso . . . . . H251 H 0.9752 0.1039 0.0856 0.0427 0.609 Uiso . . . 2 1 H261 H 1.0258 0.0398 0.1846 0.0649 0.609 Uiso . . . 2 1 H262 H 1.0052 0.1586 0.2151 0.0649 0.609 Uiso . . . 2 1 H263 H 0.9070 0.0634 0.2156 0.0649 0.609 Uiso . . . 2 1 H271 H 0.9167 -0.0756 0.0720 0.0644 0.609 Uiso . . . 2 1 H272 H 0.8038 -0.0506 0.1104 0.0644 0.609 Uiso . . . 2 1 H273 H 0.8199 -0.0334 0.0363 0.0644 0.609 Uiso . . . 2 1 H951 H 0.8351 0.0189 0.1551 0.0655 0.391 Uiso . . . 2 2 H961 H 1.0184 0.0287 0.1766 0.0466 0.391 Uiso . . . 2 2 H962 H 1.0435 0.1356 0.1564 0.0466 0.391 Uiso . . . 2 2 H963 H 0.9740 0.1315 0.2222 0.0466 0.391 Uiso . . . 2 2 H971 H 0.9426 -0.0551 0.0617 0.0931 0.391 Uiso . . . 2 2 H972 H 0.9598 0.0537 0.0436 0.0931 0.391 Uiso . . . 2 2 H973 H 0.8354 -0.0164 0.0333 0.0931 0.391 Uiso . . . 2 2 H281 H 0.8192 0.4893 0.1786 0.0379 1.0000 Uiso . . . . . H291 H 1.0136 0.5486 0.1782 0.0531 1.0000 Uiso . . . . . H292 H 1.0332 0.4291 0.1499 0.0531 1.0000 Uiso . . . . . H293 H 0.9891 0.4719 0.2251 0.0531 1.0000 Uiso . . . . . H301 H 0.8939 0.5309 0.0800 0.0561 1.0000 Uiso . . . . . H302 H 0.8997 0.4091 0.0456 0.0561 1.0000 Uiso . . . . . H303 H 0.7785 0.4465 0.0588 0.0561 1.0000 Uiso . . . . . H321 H 0.3460 0.3332 0.2020 0.0334 1.0000 Uiso . . . . . H331 H 0.2100 0.2002 0.1281 0.0427 1.0000 Uiso . . . . . H341 H 0.1227 0.2286 0.0319 0.0451 1.0000 Uiso . . . . . H351 H 0.1682 0.3896 0.0110 0.0430 1.0000 Uiso . . . . . H361 H 0.3017 0.5244 0.0851 0.0366 1.0000 Uiso . . . . . H381 H 0.4348 0.6019 0.3598 0.0327 1.0000 Uiso . . . . . H391 H 0.3098 0.6819 0.4375 0.0401 1.0000 Uiso . . . . . H401 H 0.1439 0.7259 0.3968 0.0388 1.0000 Uiso . . . . . H411 H 0.1049 0.6929 0.2781 0.0408 1.0000 Uiso . . . . . H421 H 0.2284 0.6134 0.2006 0.0360 1.0000 Uiso . . . . . H441 H 0.5117 0.5345 0.0784 0.0356 1.0000 Uiso . . . . . H451 H 0.5766 0.6619 0.0251 0.0459 1.0000 Uiso . . . . . H461 H 0.5884 0.8407 0.0853 0.0511 1.0000 Uiso . . . . . H471 H 0.5266 0.8909 0.1963 0.0443 1.0000 Uiso . . . . . H481 H 0.4559 0.7638 0.2489 0.0344 1.0000 Uiso . . . . . H501 H 0.7978 0.4357 0.2802 0.0368 1.0000 Uiso . . . . . H511 H 0.9493 0.3800 0.3285 0.0498 1.0000 Uiso . . . . . H521 H 1.0430 0.4837 0.4346 0.0526 1.0000 Uiso . . . . . H531 H 0.9885 0.6439 0.4910 0.0489 1.0000 Uiso . . . . . H541 H 0.8381 0.7012 0.4430 0.0389 1.0000 Uiso . . . . . H561 H 0.6986 0.6161 0.1726 0.0324 1.0000 Uiso . . . . . H571 H 0.8142 0.7194 0.1176 0.0433 1.0000 Uiso . . . . . H581 H 0.9599 0.8524 0.1811 0.0438 1.0000 Uiso . . . . . H591 H 0.9884 0.8851 0.3007 0.0430 1.0000 Uiso . . . . . H601 H 0.8720 0.7842 0.3563 0.0366 1.0000 Uiso . . . . . H621 H 0.6308 0.6255 0.4508 0.0368 1.0000 Uiso . . . . . H631 H 0.5498 0.7468 0.5353 0.0450 1.0000 Uiso . . . . . H641 H 0.5063 0.8983 0.5142 0.0495 1.0000 Uiso . . . . . H651 H 0.5491 0.9324 0.4109 0.0480 1.0000 Uiso . . . . . H661 H 0.6359 0.8150 0.3275 0.0344 1.0000 Uiso . . . . . H681 H -0.0860 0.8353 0.5576 0.1150 1.0000 Uiso . . . . . H682 H -0.0162 0.9393 0.6119 0.1150 1.0000 Uiso . . . . . H683 H 0.0330 0.8313 0.5950 0.1150 1.0000 Uiso . . . . . H691 H 0.1994 0.9731 0.4991 0.1006 1.0000 Uiso . . . . . H692 H 0.1635 1.0261 0.5751 0.1006 1.0000 Uiso . . . . . H693 H 0.2127 0.9182 0.5583 0.1006 1.0000 Uiso . . . . . H711 H 0.0900 0.6768 0.1139 0.0958 1.0000 Uiso . . . . . H712 H 0.2171 0.7378 0.1408 0.0958 1.0000 Uiso . . . . . H713 H 0.1942 0.6484 0.0677 0.0958 1.0000 Uiso . . . . . H721 H 0.2246 0.8853 0.0207 0.1174 1.0000 Uiso . . . . . H722 H 0.3021 0.8700 0.0816 0.1174 1.0000 Uiso . . . . . H723 H 0.2792 0.7806 0.0086 0.1174 1.0000 Uiso . . . . . 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 0.01842(9) 0.01675(9) 0.01717(9) 0.00588(6) 0.00124(6) 0.00369(6) S1 0.0271(3) 0.0297(3) 0.0222(3) 0.0131(2) -0.0006(2) -0.0027(2) C1 0.0346(13) 0.0267(12) 0.0161(11) 0.0073(9) 0.0026(9) 0.0001(10) C2 0.0529(17) 0.0332(14) 0.0162(11) 0.0080(10) 0.0057(11) 0.0105(12) C3 0.077(2) 0.0291(14) 0.0261(14) 0.0064(11) 0.0065(14) 0.0059(15) C4 0.090(3) 0.0276(15) 0.0285(15) 0.0071(12) -0.0002(16) -0.0108(16) C5 0.0460(17) 0.0475(18) 0.0333(15) 0.0142(13) -0.0004(13) -0.0179(14) C6 0.0363(14) 0.0369(14) 0.0218(12) 0.0122(11) 0.0020(10) -0.0058(11) C7 0.0502(17) 0.0532(18) 0.0289(14) 0.0198(13) 0.0106(12) 0.0252(15) C8 0.083(3) 0.088(3) 0.0373(18) 0.0141(18) 0.0088(18) 0.055(2) C9 0.0527(19) 0.0552(19) 0.0330(15) 0.0135(14) 0.0026(13) 0.0183(16) C13 0.0264(13) 0.0512(17) 0.0348(14) 0.0225(13) 0.0048(11) 0.0024(12) C14 0.0270(15) 0.091(3) 0.056(2) 0.037(2) 0.0042(14) 0.0001(16) C15 0.0459(17) 0.0531(19) 0.0386(16) 0.0210(14) 0.0122(13) 0.0179(14) S2 0.0289(3) 0.0235(3) 0.0187(3) 0.0034(2) 0.0013(2) 0.0107(2) C16 0.0271(12) 0.0241(11) 0.0167(10) 0.0031(9) 0.0008(9) 0.0092(9) C17 0.0332(13) 0.0239(11) 0.0190(11) 0.0035(9) 0.0009(9) 0.0087(10) C18 0.0481(17) 0.0243(13) 0.0373(15) 0.0017(11) -0.0083(13) 0.0125(12) C19 0.0443(17) 0.0355(16) 0.0546(19) -0.0058(14) -0.0156(14) 0.0213(13) C20 0.0285(14) 0.0449(17) 0.0468(18) -0.0084(14) -0.0045(12) 0.0153(13) C21 0.0294(13) 0.0324(13) 0.0236(12) -0.0027(10) 0.0023(10) 0.0105(11) C22 0.0327(13) 0.0249(12) 0.0232(12) 0.0055(9) 0.0044(10) 0.0035(10) C23 0.0583(19) 0.0332(15) 0.0348(15) 0.0111(12) 0.0055(14) -0.0058(13) C24 0.0360(14) 0.0365(15) 0.0304(14) 0.0100(11) -0.0054(11) 0.0037(12) C28 0.0297(13) 0.0360(14) 0.0290(13) -0.0030(11) 0.0053(11) 0.0000(11) C29 0.0294(14) 0.058(2) 0.0458(18) -0.0003(15) 0.0064(13) -0.0040(14) C30 0.0548(19) 0.0489(19) 0.0366(17) 0.0091(14) 0.0093(14) -0.0009(15) P1 0.0200(3) 0.0185(3) 0.0167(3) 0.0048(2) 0.0012(2) 0.0043(2) C31 0.0209(11) 0.0258(12) 0.0216(11) 0.0001(9) 0.0011(9) 0.0066(9) C32 0.0226(12) 0.0278(13) 0.0329(13) 0.0036(10) 0.0018(10) 0.0007(10) C33 0.0288(13) 0.0294(14) 0.0485(17) -0.0022(12) 0.0059(12) -0.0034(11) C34 0.0278(14) 0.0498(18) 0.0352(16) -0.0154(13) -0.0034(11) -0.0001(13) C35 0.0306(14) 0.0518(18) 0.0251(13) -0.0026(12) -0.0054(11) 0.0094(13) C36 0.0300(13) 0.0387(14) 0.0228(12) 0.0024(11) -0.0014(10) 0.0092(11) C37 0.0227(11) 0.0181(10) 0.0204(11) 0.0037(8) 0.0025(9) 0.0026(9) C38 0.0279(12) 0.0299(12) 0.0239(12) 0.0085(10) 0.0026(10) 0.0052(10) C39 0.0384(14) 0.0363(14) 0.0255(13) 0.0063(11) 0.0086(11) 0.0069(12) C40 0.0310(13) 0.0295(13) 0.0364(14) 0.0039(11) 0.0158(11) 0.0066(11) C41 0.0278(13) 0.0349(14) 0.0393(15) 0.0040(12) 0.0033(11) 0.0119(11) C42 0.0276(12) 0.0348(14) 0.0276(13) 0.0043(11) 0.0000(10) 0.0098(11) C43 0.0247(11) 0.0243(11) 0.0227(11) 0.0108(9) 0.0011(9) 0.0076(9) C44 0.0361(13) 0.0294(13) 0.0234(12) 0.0106(10) 0.0033(10) 0.0099(11) C45 0.0447(16) 0.0422(15) 0.0279(13) 0.0197(12) 0.0086(11) 0.0120(13) C46 0.0497(17) 0.0389(15) 0.0393(16) 0.0255(13) 0.0047(13) 0.0059(13) C47 0.0512(17) 0.0243(13) 0.0353(15) 0.0135(11) -0.0002(12) 0.0036(12) C48 0.0345(13) 0.0248(12) 0.0267(12) 0.0102(10) -0.0001(10) 0.0069(10) P2 0.0193(3) 0.0208(3) 0.0173(3) 0.0064(2) 0.0013(2) 0.0023(2) C49 0.0196(11) 0.0336(13) 0.0257(12) 0.0144(10) 0.0012(9) 0.0016(9) C50 0.0216(11) 0.0383(14) 0.0320(13) 0.0117(11) 0.0046(10) 0.0087(10) C51 0.0271(13) 0.0498(17) 0.0475(17) 0.0217(14) 0.0067(12) 0.0162(12) C52 0.0240(13) 0.063(2) 0.0447(17) 0.0314(15) 0.0004(12) 0.0100(13) C53 0.0304(14) 0.0575(19) 0.0345(15) 0.0206(14) -0.0067(11) 0.0014(13) C54 0.0299(13) 0.0399(15) 0.0273(13) 0.0123(11) -0.0046(10) 0.0007(11) C55 0.0228(11) 0.0218(11) 0.0233(11) 0.0084(9) 0.0040(9) 0.0040(9) C56 0.0305(12) 0.0278(12) 0.0226(12) 0.0088(10) 0.0021(10) 0.0026(10) C57 0.0419(15) 0.0367(15) 0.0297(14) 0.0146(11) 0.0084(11) 0.0041(12) C58 0.0364(14) 0.0310(14) 0.0422(16) 0.0158(12) 0.0124(12) 0.0009(11) C59 0.0361(14) 0.0301(14) 0.0412(16) 0.0097(12) 0.0047(12) -0.0079(11) C60 0.0332(13) 0.0306(13) 0.0278(13) 0.0050(10) 0.0017(10) -0.0032(11) C61 0.0258(11) 0.0230(11) 0.0202(11) 0.0022(9) 0.0007(9) 0.0015(9) C62 0.0354(14) 0.0348(14) 0.0218(12) 0.0082(10) 0.0031(10) 0.0039(11) C63 0.0451(16) 0.0456(17) 0.0217(13) 0.0038(11) 0.0080(11) 0.0043(13) C64 0.0477(17) 0.0402(16) 0.0358(16) -0.0059(13) 0.0099(13) 0.0102(14) C65 0.0477(17) 0.0302(14) 0.0422(16) 0.0035(12) 0.0049(13) 0.0123(13) C66 0.0323(13) 0.0277(13) 0.0261(12) 0.0047(10) 0.0015(10) 0.0047(10) O1 0.097(2) 0.0602(18) 0.075(2) 0.0017(15) -0.0305(18) 0.0010(16) C67 0.071(3) 0.044(2) 0.071(3) -0.0003(18) -0.017(2) 0.0160(18) C68 0.108(4) 0.095(4) 0.085(4) -0.003(3) 0.014(3) 0.005(3) C69 0.079(3) 0.089(3) 0.084(3) 0.030(3) -0.024(3) 0.002(3) O2 0.078(2) 0.162(4) 0.077(2) 0.048(2) 0.0229(17) 0.072(2) C70 0.0518(19) 0.0543(19) 0.0293(15) 0.0083(13) 0.0055(13) 0.0216(15) C71 0.127(4) 0.059(3) 0.054(2) 0.013(2) -0.015(3) 0.023(3) C72 0.103(4) 0.144(5) 0.047(2) 0.022(3) -0.002(2) -0.055(4) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 . S1 . 2.2888(6) yes Ru1 . S2 . 2.2780(6) yes Ru1 . P1 . 2.2550(6) yes Ru1 . P2 . 2.2544(6) yes S1 . C1 . 1.791(3) yes C1 . C2 . 1.424(4) yes C1 . C6 . 1.408(4) yes C2 . C3 . 1.385(4) yes C2 . C7 . 1.521(4) yes C3 . C4 . 1.373(5) yes C3 . H31 . 1.000 no C4 . C5 . 1.398(5) yes C4 . C10 . 1.531(5) yes C4 . C80 . 1.597(9) yes C5 . C6 . 1.401(4) yes C5 . H51 . 1.000 no C6 . C13 . 1.510(4) yes C7 . C8 . 1.533(5) yes C7 . C9 . 1.527(4) yes C7 . H71 . 1.000 no C8 . H81 . 1.000 no C8 . H82 . 1.000 no C8 . H83 . 1.000 no C9 . H91 . 1.000 no C9 . H92 . 1.000 no C9 . H93 . 1.000 no C10 . C11 . 1.581(8) yes C10 . C12 . 1.508(7) yes C10 . H101 . 1.000 no C11 . H111 . 1.000 no C11 . H112 . 1.000 no C11 . H113 . 1.000 no C12 . H121 . 1.000 no C12 . H122 . 1.000 no C12 . H123 . 1.000 no C80 . C81 . 1.484(11) yes C80 . C82 . 1.509(15) yes C80 . H801 . 1.000 no C81 . H811 . 1.000 no C81 . H812 . 1.000 no C81 . H813 . 1.000 no C82 . H821 . 1.000 no C82 . H822 . 1.000 no C82 . H823 . 1.000 no C13 . C14 . 1.531(4) yes C13 . C15 . 1.536(4) yes C13 . H131 . 1.000 no C14 . H141 . 1.000 no C14 . H142 . 1.000 no C14 . H143 . 1.000 no C15 . H151 . 1.000 no C15 . H152 . 1.000 no C15 . H153 . 1.000 no S2 . C16 . 1.789(2) yes C16 . C17 . 1.417(3) yes C16 . C21 . 1.413(3) yes C17 . C18 . 1.394(4) yes C17 . C22 . 1.523(4) yes C18 . C19 . 1.393(5) yes C18 . H181 . 1.000 no C19 . C20 . 1.376(5) yes C19 . C25 . 1.537(5) yes C19 . C95 . 1.574(9) yes C20 . C21 . 1.397(4) yes C20 . H201 . 1.000 no C21 . C28 . 1.519(4) yes C22 . C23 . 1.531(4) yes C22 . C24 . 1.536(4) yes C22 . H221 . 1.000 no C23 . H231 . 1.000 no C23 . H232 . 1.000 no C23 . H233 . 1.000 no C24 . H241 . 1.000 no C24 . H242 . 1.000 no C24 . H243 . 1.000 no C25 . C26 . 1.637(9) yes C25 . C27 . 1.549(8) yes C25 . H251 . 1.000 no C26 . H261 . 1.000 no C26 . H262 . 1.000 no C26 . H263 . 1.000 no C27 . H271 . 1.000 no C27 . H272 . 1.000 no C27 . H273 . 1.000 no C95 . C96 . 1.414(11) yes C95 . C97 . 1.513(13) yes C95 . H951 . 1.000 no C96 . H961 . 1.000 no C96 . H962 . 1.000 no C96 . H963 . 1.000 no C97 . H971 . 1.000 no C97 . H972 . 1.000 no C97 . H973 . 1.000 no C28 . C29 . 1.530(4) yes C28 . C30 . 1.532(4) yes C28 . H281 . 1.000 no C29 . H291 . 1.000 no C29 . H292 . 1.000 no C29 . H293 . 1.000 no C30 . H301 . 1.000 no C30 . H302 . 1.000 no C30 . H303 . 1.000 no P1 . C31 . 1.843(2) yes P1 . C37 . 1.840(2) yes P1 . C43 . 1.833(2) yes C31 . C32 . 1.393(4) yes C31 . C36 . 1.400(4) yes C32 . C33 . 1.394(4) yes C32 . H321 . 1.000 no C33 . C34 . 1.386(5) yes C33 . H331 . 1.000 no C34 . C35 . 1.372(5) yes C34 . H341 . 1.000 no C35 . C36 . 1.394(4) yes C35 . H351 . 1.000 no C36 . H361 . 1.000 no C37 . C38 . 1.387(3) yes C37 . C42 . 1.398(3) yes C38 . C39 . 1.397(4) yes C38 . H381 . 1.000 no C39 . C40 . 1.383(4) yes C39 . H391 . 1.000 no C40 . C41 . 1.385(4) yes C40 . H401 . 1.000 no C41 . C42 . 1.383(4) yes C41 . H411 . 1.000 no C42 . H421 . 1.000 no C43 . C44 . 1.402(3) yes C43 . C48 . 1.394(3) yes C44 . C45 . 1.387(4) yes C44 . H441 . 1.000 no C45 . C46 . 1.392(4) yes C45 . H451 . 1.000 no C46 . C47 . 1.381(4) yes C46 . H461 . 1.000 no C47 . C48 . 1.392(4) yes C47 . H471 . 1.000 no C48 . H481 . 1.000 no P2 . C49 . 1.843(2) yes P2 . C55 . 1.842(2) yes P2 . C61 . 1.832(2) yes C49 . C50 . 1.388(4) yes C49 . C54 . 1.398(4) yes C50 . C51 . 1.397(4) yes C50 . H501 . 1.000 no C51 . C52 . 1.382(4) yes C51 . H511 . 1.000 no C52 . C53 . 1.382(5) yes C52 . H521 . 1.000 no C53 . C54 . 1.394(4) yes C53 . H531 . 1.000 no C54 . H541 . 1.000 no C55 . C56 . 1.390(3) yes C55 . C60 . 1.402(3) yes C56 . C57 . 1.394(4) yes C56 . H561 . 1.000 no C57 . C58 . 1.383(4) yes C57 . H571 . 1.000 no C58 . C59 . 1.389(4) yes C58 . H581 . 1.000 no C59 . C60 . 1.388(4) yes C59 . H591 . 1.000 no C60 . H601 . 1.000 no C61 . C62 . 1.408(3) yes C61 . C66 . 1.387(4) yes C62 . C63 . 1.391(4) yes C62 . H621 . 1.000 no C63 . C64 . 1.382(5) yes C63 . H631 . 1.000 no C64 . C65 . 1.382(5) yes C64 . H641 . 1.000 no C65 . C66 . 1.392(4) yes C65 . H651 . 1.000 no C66 . H661 . 1.000 no O1 . C67 . 1.227(5) yes C67 . C68 . 1.481(8) yes C67 . C69 . 1.484(6) yes C68 . H681 . 1.000 no C68 . H682 . 1.000 no C68 . H683 . 1.000 no C69 . H691 . 1.000 no C69 . H692 . 1.000 no C69 . H693 . 1.000 no O2 . C70 . 1.175(4) yes C70 . C71 . 1.490(6) yes C70 . C72 . 1.472(6) yes C71 . H711 . 1.000 no C71 . H712 . 1.000 no C71 . H713 . 1.000 no C72 . H721 . 1.000 no C72 . H722 . 1.000 no C72 . H723 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 . Ru1 . S2 . 138.59(2) yes S1 . Ru1 . P1 . 123.30(2) yes S2 . Ru1 . P1 . 86.29(2) yes S1 . Ru1 . P2 . 85.77(2) yes S2 . Ru1 . P2 . 118.29(2) yes P1 . Ru1 . P2 . 102.13(2) yes Ru1 . S1 . C1 . 110.87(8) yes S1 . C1 . C2 . 117.8(2) yes S1 . C1 . C6 . 121.5(2) yes C2 . C1 . C6 . 120.5(2) yes C1 . C2 . C3 . 118.1(3) yes C1 . C2 . C7 . 121.6(3) yes C3 . C2 . C7 . 120.2(3) yes C2 . C3 . C4 . 123.0(3) yes C2 . C3 . H31 . 118.489 no C4 . C3 . H31 . 118.489 no C3 . C4 . C5 . 118.2(3) yes C3 . C4 . C10 . 114.6(4) yes C5 . C4 . C10 . 127.2(4) yes C3 . C4 . C80 . 138.6(5) yes C5 . C4 . C80 . 103.2(5) yes C4 . C5 . C6 . 122.0(3) yes C4 . C5 . H51 . 118.978 no C6 . C5 . H51 . 118.978 no C1 . C6 . C5 . 118.1(3) yes C1 . C6 . C13 . 120.9(2) yes C5 . C6 . C13 . 120.9(3) yes C2 . C7 . C8 . 114.9(3) yes C2 . C7 . C9 . 110.0(2) yes C8 . C7 . C9 . 109.4(3) yes C2 . C7 . H71 . 105.291 no C8 . C7 . H71 . 105.936 no C9 . C7 . H71 . 111.236 no C7 . C8 . H81 . 109.467 no C7 . C8 . H82 . 109.467 no H81 . C8 . H82 . 109.476 no C7 . C8 . H83 . 109.467 no H81 . C8 . H83 . 109.476 no H82 . C8 . H83 . 109.476 no C7 . C9 . H91 . 109.467 no C7 . C9 . H92 . 109.467 no H91 . C9 . H92 . 109.476 no C7 . C9 . H93 . 109.467 no H91 . C9 . H93 . 109.476 no H92 . C9 . H93 . 109.476 no C4 . C10 . C11 . 107.4(4) yes C4 . C10 . C12 . 110.3(4) yes C11 . C10 . C12 . 109.3(5) yes C4 . C10 . H101 . 110.213 no C11 . C10 . H101 . 111.195 no C12 . C10 . H101 . 108.367 no C10 . C11 . H111 . 109.466 no C10 . C11 . H112 . 109.468 no H111 . C11 . H112 . 109.477 no C10 . C11 . H113 . 109.466 no H111 . C11 . H113 . 109.474 no H112 . C11 . H113 . 109.477 no C10 . C12 . H121 . 109.464 no C10 . C12 . H122 . 109.464 no H121 . C12 . H122 . 109.473 no C10 . C12 . H123 . 109.469 no H121 . C12 . H123 . 109.478 no H122 . C12 . H123 . 109.479 no C4 . C80 . C81 . 109.5(7) yes C4 . C80 . C82 . 103.4(9) yes C81 . C80 . C82 . 105.4(10) yes C4 . C80 . H801 . 112.062 no C81 . C80 . H801 . 110.320 no C82 . C80 . H801 . 115.756 no C80 . C81 . H811 . 109.468 no C80 . C81 . H812 . 109.465 no C80 . C81 . H813 . 109.468 no H811 . C81 . H812 . 109.474 no H811 . C81 . H813 . 109.478 no H812 . C81 . H813 . 109.474 no C80 . C82 . H821 . 109.480 no C80 . C82 . H822 . 109.470 no C80 . C82 . H823 . 109.454 no H821 . C82 . H822 . 109.493 no H821 . C82 . H823 . 109.472 no H822 . C82 . H823 . 109.459 no C6 . C13 . C14 . 114.8(3) yes C6 . C13 . C15 . 109.9(2) yes C14 . C13 . C15 . 110.1(3) yes C6 . C13 . H131 . 105.672 no C14 . C13 . H131 . 105.357 no C15 . C13 . H131 . 110.799 no C13 . C14 . H141 . 109.467 no C13 . C14 . H142 . 109.467 no H141 . C14 . H142 . 109.476 no C13 . C14 . H143 . 109.467 no H141 . C14 . H143 . 109.476 no H142 . C14 . H143 . 109.476 no C13 . C15 . H151 . 109.467 no C13 . C15 . H152 . 109.467 no H151 . C15 . H152 . 109.476 no C13 . C15 . H153 . 109.467 no H151 . C15 . H153 . 109.476 no H152 . C15 . H153 . 109.476 no Ru1 . S2 . C16 . 107.01(8) yes S2 . C16 . C17 . 118.68(18) yes S2 . C16 . C21 . 121.05(19) yes C17 . C16 . C21 . 120.0(2) yes C16 . C17 . C18 . 118.5(2) yes C16 . C17 . C22 . 121.2(2) yes C18 . C17 . C22 . 120.3(2) yes C17 . C18 . C19 . 122.2(3) yes C17 . C18 . H181 . 118.911 no C19 . C18 . H181 . 118.911 no C18 . C19 . C20 . 118.3(3) yes C18 . C19 . C25 . 127.0(3) yes C20 . C19 . C25 . 114.4(3) yes C18 . C19 . C95 . 108.5(5) yes C20 . C19 . C95 . 132.0(4) yes C19 . C20 . C21 . 122.5(3) yes C19 . C20 . H201 . 118.748 no C21 . C20 . H201 . 118.748 no C16 . C21 . C20 . 118.5(3) yes C16 . C21 . C28 . 121.0(2) yes C20 . C21 . C28 . 120.4(3) yes C17 . C22 . C23 . 114.8(2) yes C17 . C22 . C24 . 109.5(2) yes C23 . C22 . C24 . 109.7(2) yes C17 . C22 . H221 . 105.806 no C23 . C22 . H221 . 105.629 no C24 . C22 . H221 . 111.358 no C22 . C23 . H231 . 109.467 no C22 . C23 . H232 . 109.467 no H231 . C23 . H232 . 109.476 no C22 . C23 . H233 . 109.467 no H231 . C23 . H233 . 109.476 no H232 . C23 . H233 . 109.476 no C22 . C24 . H241 . 109.467 no C22 . C24 . H242 . 109.467 no H241 . C24 . H242 . 109.476 no C22 . C24 . H243 . 109.467 no H241 . C24 . H243 . 109.476 no H242 . C24 . H243 . 109.476 no C19 . C25 . C26 . 105.4(4) yes C19 . C25 . C27 . 110.8(4) yes C26 . C25 . C27 . 106.4(5) yes C19 . C25 . H251 . 110.294 no C26 . C25 . H251 . 114.413 no C27 . C25 . H251 . 109.332 no C25 . C26 . H261 . 109.467 no C25 . C26 . H262 . 109.467 no H261 . C26 . H262 . 109.475 no C25 . C26 . H263 . 109.467 no H261 . C26 . H263 . 109.476 no H262 . C26 . H263 . 109.476 no C25 . C27 . H271 . 109.466 no C25 . C27 . H272 . 109.467 no H271 . C27 . H272 . 109.476 no C25 . C27 . H273 . 109.466 no H271 . C27 . H273 . 109.476 no H272 . C27 . H273 . 109.476 no C19 . C95 . C96 . 113.1(7) yes C19 . C95 . C97 . 105.4(8) yes C96 . C95 . C97 . 109.8(9) yes C19 . C95 . H951 . 109.936 no C96 . C95 . H951 . 105.512 no C97 . C95 . H951 . 113.241 no C95 . C96 . H961 . 109.466 no C95 . C96 . H962 . 109.466 no C95 . C96 . H963 . 109.466 no H961 . C96 . H962 . 109.476 no H961 . C96 . H963 . 109.476 no H962 . C96 . H963 . 109.476 no C95 . C97 . H971 . 109.467 no C95 . C97 . H972 . 109.466 no C95 . C97 . H973 . 109.467 no H971 . C97 . H972 . 109.476 no H971 . C97 . H973 . 109.477 no H972 . C97 . H973 . 109.476 no C21 . C28 . C29 . 114.9(3) yes C21 . C28 . C30 . 110.4(2) yes C29 . C28 . C30 . 108.9(3) yes C21 . C28 . H281 . 104.830 no C29 . C28 . H281 . 106.381 no C30 . C28 . H281 . 111.318 no C28 . C29 . H291 . 109.467 no C28 . C29 . H292 . 109.467 no H291 . C29 . H292 . 109.476 no C28 . C29 . H293 . 109.467 no H291 . C29 . H293 . 109.476 no H292 . C29 . H293 . 109.476 no C28 . C30 . H301 . 109.467 no C28 . C30 . H302 . 109.467 no H301 . C30 . H302 . 109.476 no C28 . C30 . H303 . 109.467 no H301 . C30 . H303 . 109.476 no H302 . C30 . H303 . 109.476 no Ru1 . P1 . C31 . 111.23(8) yes Ru1 . P1 . C37 . 116.48(8) yes C31 . P1 . C37 . 100.68(10) yes Ru1 . P1 . C43 . 120.23(8) yes C31 . P1 . C43 . 103.58(11) yes C37 . P1 . C43 . 102.17(11) yes P1 . C31 . C32 . 117.67(19) yes P1 . C31 . C36 . 123.8(2) yes C32 . C31 . C36 . 118.4(2) yes C31 . C32 . C33 . 120.8(3) yes C31 . C32 . H321 . 119.575 no C33 . C32 . H321 . 119.575 no C32 . C33 . C34 . 119.8(3) yes C32 . C33 . H331 . 120.080 no C34 . C33 . H331 . 120.080 no C33 . C34 . C35 . 120.0(3) yes C33 . C34 . H341 . 120.005 no C35 . C34 . H341 . 120.005 no C34 . C35 . C36 . 120.6(3) yes C34 . C35 . H351 . 119.683 no C36 . C35 . H351 . 119.683 no C31 . C36 . C35 . 120.2(3) yes C31 . C36 . H361 . 119.879 no C35 . C36 . H361 . 119.879 no P1 . C37 . C38 . 121.51(18) yes P1 . C37 . C42 . 119.78(18) yes C38 . C37 . C42 . 118.7(2) yes C37 . C38 . C39 . 120.3(2) yes C37 . C38 . H381 . 119.834 no C39 . C38 . H381 . 119.834 no C38 . C39 . C40 . 120.4(2) yes C38 . C39 . H391 . 119.797 no C40 . C39 . H391 . 119.797 no C39 . C40 . C41 . 119.5(2) yes C39 . C40 . H401 . 120.269 no C41 . C40 . H401 . 120.269 no C40 . C41 . C42 . 120.3(2) yes C40 . C41 . H411 . 119.829 no C42 . C41 . H411 . 119.829 no C37 . C42 . C41 . 120.8(2) yes C37 . C42 . H421 . 119.624 no C41 . C42 . H421 . 119.624 no P1 . C43 . C44 . 120.40(18) yes P1 . C43 . C48 . 120.54(18) yes C44 . C43 . C48 . 118.8(2) yes C43 . C44 . C45 . 120.6(2) yes C43 . C44 . H441 . 119.689 no C45 . C44 . H441 . 119.689 no C44 . C45 . C46 . 119.9(3) yes C44 . C45 . H451 . 120.050 no C46 . C45 . H451 . 120.050 no C45 . C46 . C47 . 119.9(3) yes C45 . C46 . H461 . 120.041 no C47 . C46 . H461 . 120.041 no C46 . C47 . C48 . 120.4(3) yes C46 . C47 . H471 . 119.802 no C48 . C47 . H471 . 119.802 no C43 . C48 . C47 . 120.4(2) yes C43 . C48 . H481 . 119.810 no C47 . C48 . H481 . 119.810 no Ru1 . P2 . C49 . 109.83(8) yes Ru1 . P2 . C55 . 118.58(8) yes C49 . P2 . C55 . 100.15(11) yes Ru1 . P2 . C61 . 119.73(8) yes C49 . P2 . C61 . 104.22(11) yes C55 . P2 . C61 . 101.78(11) yes P2 . C49 . C50 . 117.25(19) yes P2 . C49 . C54 . 123.5(2) yes C50 . C49 . C54 . 119.2(2) yes C49 . C50 . C51 . 120.7(3) yes C49 . C50 . H501 . 119.647 no C51 . C50 . H501 . 119.647 no C50 . C51 . C52 . 119.8(3) yes C50 . C51 . H511 . 120.119 no C52 . C51 . H511 . 120.119 no C51 . C52 . C53 . 120.0(3) yes C51 . C52 . H521 . 120.017 no C53 . C52 . H521 . 120.017 no C52 . C53 . C54 . 120.6(3) yes C52 . C53 . H531 . 119.679 no C54 . C53 . H531 . 119.679 no C49 . C54 . C53 . 119.7(3) yes C49 . C54 . H541 . 120.138 no C53 . C54 . H541 . 120.137 no P2 . C55 . C56 . 122.23(18) yes P2 . C55 . C60 . 118.59(18) yes C56 . C55 . C60 . 119.1(2) yes C55 . C56 . C57 . 120.2(2) yes C55 . C56 . H561 . 119.881 no C57 . C56 . H561 . 119.881 no C56 . C57 . C58 . 120.3(3) yes C56 . C57 . H571 . 119.826 no C58 . C57 . H571 . 119.826 no C57 . C58 . C59 . 119.8(2) yes C57 . C58 . H581 . 120.089 no C59 . C58 . H581 . 120.089 no C58 . C59 . C60 . 120.2(3) yes C58 . C59 . H591 . 119.917 no C60 . C59 . H591 . 119.917 no C55 . C60 . C59 . 120.3(2) yes C55 . C60 . H601 . 119.859 no C59 . C60 . H601 . 119.859 no P2 . C61 . C62 . 119.83(19) yes P2 . C61 . C66 . 120.93(19) yes C62 . C61 . C66 . 119.0(2) yes C61 . C62 . C63 . 120.2(3) yes C61 . C62 . H621 . 119.913 no C63 . C62 . H621 . 119.913 no C62 . C63 . C64 . 120.0(3) yes C62 . C63 . H631 . 120.009 no C64 . C63 . H631 . 120.009 no C63 . C64 . C65 . 120.3(3) yes C63 . C64 . H641 . 119.871 no C65 . C64 . H641 . 119.871 no C64 . C65 . C66 . 120.2(3) yes C64 . C65 . H651 . 119.891 no C66 . C65 . H651 . 119.891 no C61 . C66 . C65 . 120.3(3) yes C61 . C66 . H661 . 119.828 no C65 . C66 . H661 . 119.828 no O1 . C67 . C68 . 123.4(5) yes O1 . C67 . C69 . 121.1(5) yes C68 . C67 . C69 . 115.5(4) yes C67 . C68 . H681 . 109.466 no C67 . C68 . H682 . 109.467 no H681 . C68 . H682 . 109.475 no C67 . C68 . H683 . 109.467 no H681 . C68 . H683 . 109.476 no H682 . C68 . H683 . 109.476 no C67 . C69 . H691 . 109.467 no C67 . C69 . H692 . 109.466 no H691 . C69 . H692 . 109.475 no C67 . C69 . H693 . 109.467 no H691 . C69 . H693 . 109.476 no H692 . C69 . H693 . 109.476 no O2 . C70 . C71 . 118.3(4) yes O2 . C70 . C72 . 125.3(4) yes C71 . C70 . C72 . 116.3(4) yes C70 . C71 . H711 . 109.467 no C70 . C71 . H712 . 109.467 no H711 . C71 . H712 . 109.476 no C70 . C71 . H713 . 109.467 no H711 . C71 . H713 . 109.476 no H712 . C71 . H713 . 109.476 no C70 . C72 . H721 . 109.467 no C70 . C72 . H722 . 109.467 no H721 . C72 . H722 . 109.476 no C70 . C72 . H723 . 109.467 no H721 . C72 . H723 . 109.476 no H722 . C72 . H723 . 109.476 no