# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Daniele Cauzzi' _publ_contact_author_email CAUZZI@UNIPR.IT _publ_section_title ; Reactivity of the Zwitterionic Ligand EtNHC(S)Ph2P=NPPh2C(S)NEt towards [Ru3(CO)12]. Sulfur Transfer and Ligand Fragmentation Leading to the Methideylamide [-N(Et)-CH(R)-] \m3-Bridging Moiety. ; loop_ _publ_author_name 'Daniele Alessandro Cauzzi' 'Massimiliano Delferro' 'Claudia Graiff' 'Roberto Pattacini' 'Giovanni Predieri' ; M.Terenghi ; 'Antonio Tiripicchio' # Attachment '2.cif' data_c2 _database_code_depnum_ccdc_archive 'CCDC 692372' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H26 N2 O9 P2 Ru3 S' _chemical_formula_weight 1027.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.737(3) _cell_length_b 21.612(4) _cell_length_c 34.138(5) _cell_angle_alpha 90.00 _cell_angle_beta 91.58(5) _cell_angle_gamma 90.00 _cell_volume 7919(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 999 _cell_measurement_theta_min 1.12 _cell_measurement_theta_max 30.00 _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.724 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4048 _exptl_absorpt_coefficient_mu 1.317 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8111 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details 'SADABS,Sheldrick, ver 2.03' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER AXS SMART 1000' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 69593 _diffrn_reflns_av_R_equivalents 0.0597 _diffrn_reflns_av_sigmaI/netI 0.0593 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_theta_min 1.12 _diffrn_reflns_theta_max 30.00 _reflns_number_total 23041 _reflns_number_gt 16946 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 23041 _refine_ls_number_parameters 963 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0925 _refine_ls_R_factor_gt 0.0506 _refine_ls_wR_factor_ref 0.1175 _refine_ls_wR_factor_gt 0.1008 _refine_ls_goodness_of_fit_ref 0.974 _refine_ls_restrained_S_all 0.973 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1A Ru 0.09465(3) 0.682791(16) 0.089211(10) 0.04916(7) Uani 1 1 d D . . Ru2A Ru 0.18596(4) 0.740312(19) 0.159435(12) 0.05638(8) Uani 1 1 d . . . Ru3A Ru 0.16393(3) 0.607921(14) 0.154160(8) 0.04154(6) Uani 1 1 d D . . S1A S -0.04746(10) 0.63375(5) 0.13402(3) 0.05092(19) Uani 1 1 d . . . P1A P 0.15788(10) 0.50492(5) 0.13292(3) 0.0483(2) Uani 1 1 d . . . P2A P -0.11282(10) 0.49467(5) 0.13029(3) 0.04692(19) Uani 1 1 d . . . O1A O 0.0157(5) 0.6161(3) 0.01427(15) 0.0983(15) Uani 1 1 d . . . O2A O -0.0617(5) 0.7969(3) 0.07530(16) 0.1024(16) Uani 1 1 d . . . O3A O 0.3174(6) 0.7284(3) 0.04548(18) 0.119(2) Uani 1 1 d . . . O4A O -0.0734(5) 0.7496(2) 0.19330(15) 0.0952(15) Uani 1 1 d . . . O5A O 0.1865(8) 0.8775(4) 0.1470(3) 0.175(4) Uani 1 1 d . . . O6A O 0.4467(6) 0.7288(3) 0.1257(2) 0.129(2) Uani 1 1 d . . . O7A O 0.3122(7) 0.7360(4) 0.2394(2) 0.145(3) Uani 1 1 d . . . O8A O 0.0926(4) 0.5833(2) 0.23735(13) 0.0800(11) Uani 1 1 d . . . O9A O 0.4389(5) 0.6086(2) 0.17207(15) 0.0914(13) Uani 1 1 d . . . N1A N 0.0252(3) 0.46970(16) 0.12794(10) 0.0485(6) Uani 1 1 d . . . N2A N -0.2281(4) 0.5801(2) 0.08671(14) 0.0692(11) Uani 1 1 d . . . C1A C 0.0460(6) 0.6390(3) 0.04395(18) 0.0709(13) Uani 1 1 d . . . C2A C 0.0005(6) 0.7540(3) 0.08104(18) 0.0738(14) Uani 1 1 d . . . C3A C 0.2308(7) 0.7134(4) 0.0629(2) 0.0872(19) Uani 1 1 d . . . C4A C 0.0221(6) 0.7421(3) 0.17984(18) 0.0702(13) Uani 1 1 d . . . C5A C 0.1824(8) 0.8247(5) 0.1499(3) 0.107(3) Uani 1 1 d . . . C6A C 0.3469(7) 0.7339(4) 0.1378(2) 0.092(2) Uani 1 1 d . . . C7A C 0.2613(9) 0.7360(4) 0.2094(3) 0.103(3) Uani 1 1 d . . . C8A C 0.1222(5) 0.5929(2) 0.20569(15) 0.0593(10) Uani 1 1 d . . . C9A C 0.3301(6) 0.6083(3) 0.16527(18) 0.0716(13) Uani 1 1 d . . . C10A C -0.1383(4) 0.5729(2) 0.11157(13) 0.0518(8) Uani 1 1 d . . . C11A C -0.2632(6) 0.6438(3) 0.0756(2) 0.0836(17) Uani 1 1 d . . . H11A H -0.2528 0.6708 0.0981 0.100 Uiso 1 1 calc R . . H11B H -0.2087 0.6584 0.0554 0.100 Uiso 1 1 calc R . . C12A C -0.3902(9) 0.6463(4) 0.0614(3) 0.149(4) Uani 1 1 d . . . H12A H -0.4111 0.6881 0.0543 0.223 Uiso 1 1 calc R . . H12B H -0.4442 0.6323 0.0815 0.223 Uiso 1 1 calc R . . H12C H -0.4002 0.6202 0.0387 0.223 Uiso 1 1 calc R . . C13A C 0.2527(6) 0.4490(3) 0.1620(2) 0.0768(15) Uani 1 1 d . . . C14A C 0.3587(8) 0.4629(4) 0.1810(3) 0.106(3) Uani 1 1 d . . . H14A H 0.3874 0.5035 0.1804 0.127 Uiso 1 1 calc R . . C15A C 0.4288(8) 0.4187(4) 0.2018(2) 0.103(3) Uani 1 1 d . . . H15A H 0.5033 0.4300 0.2145 0.123 Uiso 1 1 calc R . . C16A C 0.3892(8) 0.3612(4) 0.2036(2) 0.098(2) Uani 1 1 d . . . H16A H 0.4382 0.3308 0.2156 0.118 Uiso 1 1 calc R . . C17A C 0.2740(8) 0.3465(4) 0.1872(2) 0.104(2) Uani 1 1 d . . . H17A H 0.2416 0.3070 0.1902 0.125 Uiso 1 1 calc R . . C18A C 0.2060(7) 0.3910(4) 0.1661(2) 0.092(2) Uani 1 1 d . . . H18A H 0.1287 0.3810 0.1549 0.110 Uiso 1 1 calc R . . C19A C 0.2237(4) 0.5005(2) 0.08327(14) 0.0540(9) Uani 1 1 d . . . C20A C 0.3435(8) 0.5191(4) 0.0763(3) 0.107(3) Uani 1 1 d . . . H20A H 0.3979 0.5305 0.0967 0.128 Uiso 1 1 calc R . . C21A C 0.3796(9) 0.5203(5) 0.0379(3) 0.132(4) Uani 1 1 d . . . H21A H 0.4611 0.5321 0.0331 0.159 Uiso 1 1 calc R . . C22A C 0.3073(9) 0.5059(4) 0.0079(3) 0.103(3) Uani 1 1 d . . . H22A H 0.3380 0.5087 -0.0173 0.124 Uiso 1 1 calc R . . C23A C 0.1890(8) 0.4871(4) 0.0127(2) 0.105(3) Uani 1 1 d . . . H23A H 0.1370 0.4759 -0.0084 0.126 Uiso 1 1 calc R . . C24A C 0.1489(5) 0.4853(3) 0.05196(17) 0.0679(12) Uani 1 1 d . . . H24A H 0.0675 0.4732 0.0565 0.082 Uiso 1 1 calc R . . C25A C -0.1695(4) 0.49957(19) 0.17902(12) 0.0495(8) Uani 1 1 d . . . C26A C -0.1047(4) 0.4704(2) 0.20922(14) 0.0539(9) Uani 1 1 d . . . H26A H -0.0287 0.4515 0.2045 0.065 Uiso 1 1 calc R . . C27A C -0.1524(7) 0.4692(3) 0.2463(2) 0.0827(17) Uani 1 1 d . . . H27A H -0.1081 0.4494 0.2665 0.099 Uiso 1 1 calc R . . C28A C -0.2634(7) 0.4965(4) 0.2538(2) 0.0880(19) Uani 1 1 d . . . H28A H -0.2950 0.4950 0.2789 0.106 Uiso 1 1 calc R . . C29A C -0.3288(7) 0.5263(4) 0.2243(2) 0.0889(19) Uani 1 1 d . . . H29A H -0.4046 0.5451 0.2294 0.107 Uiso 1 1 calc R . . C30A C -0.2812(6) 0.5283(3) 0.1867(2) 0.0816(17) Uani 1 1 d . . . H30A H -0.3248 0.5491 0.1668 0.098 Uiso 1 1 calc R . . C31A C -0.2130(5) 0.4404(2) 0.10381(15) 0.0588(10) Uani 1 1 d . . . C32A C -0.1574(7) 0.3943(3) 0.0827(2) 0.0847(18) Uani 1 1 d . . . H32A H -0.0710 0.3928 0.0817 0.102 Uiso 1 1 calc R . . C33A C -0.2271(8) 0.3504(4) 0.0631(2) 0.104(3) Uani 1 1 d . . . H33A H -0.1876 0.3196 0.0491 0.125 Uiso 1 1 calc R . . C34A C -0.3529(8) 0.3517(4) 0.0639(3) 0.106(3) Uani 1 1 d . . . H34A H -0.4002 0.3223 0.0503 0.127 Uiso 1 1 calc R . . C35A C -0.4096(8) 0.3969(4) 0.0850(3) 0.105(3) Uani 1 1 d . . . H35A H -0.4960 0.3977 0.0861 0.126 Uiso 1 1 calc R . . C36A C -0.3402(7) 0.4412(4) 0.1048(2) 0.090(2) Uani 1 1 d . . . H36A H -0.3802 0.4718 0.1188 0.108 Uiso 1 1 calc R . . Ru1B Ru 0.39505(4) 0.474473(19) 0.412381(12) 0.05801(8) Uani 1 1 d D . . Ru2B Ru 0.29005(3) 0.414017(17) 0.345600(11) 0.05302(7) Uani 1 1 d . . . Ru3B Ru 0.30698(3) 0.546838(14) 0.347612(9) 0.04309(6) Uani 1 1 d D . . S1B S 0.52133(11) 0.52168(6) 0.36306(4) 0.0578(2) Uani 1 1 d . . . P1B P 0.30843(11) 0.64991(5) 0.36884(3) 0.0505(2) Uani 1 1 d . . . P2B P 0.58001(14) 0.66098(7) 0.37449(4) 0.0652(3) Uani 1 1 d . . . O1B O 0.4882(5) 0.5614(2) 0.47694(15) 0.0964(15) Uani 1 1 d . . . O2B O 0.5662(6) 0.3632(3) 0.4247(2) 0.127(2) Uani 1 1 d . . . O3B O 0.2054(7) 0.4178(3) 0.4637(2) 0.132(2) Uani 1 1 d . . . O4B O 0.5423(5) 0.3999(3) 0.30656(17) 0.1064(17) Uani 1 1 d . . . O5B O 0.2964(6) 0.2786(3) 0.3676(2) 0.140(3) Uani 1 1 d . . . O6B O 0.0441(5) 0.4312(3) 0.38822(17) 0.1058(17) Uani 1 1 d . . . O7B O 0.1455(8) 0.4095(4) 0.2686(2) 0.167(3) Uani 1 1 d . . . O8B O 0.0292(4) 0.5436(2) 0.33059(14) 0.0852(12) Uani 1 1 d . . . O9B O 0.3670(4) 0.5729(2) 0.26410(13) 0.0822(12) Uani 1 1 d . . . N1B N 0.4435(4) 0.6808(2) 0.38072(14) 0.0674(10) Uani 1 1 d . . . N2B N 0.7163(6) 0.5698(3) 0.40611(18) 0.0889(16) Uani 1 1 d . . . C1B C 0.4545(7) 0.5288(4) 0.4527(2) 0.0876(18) Uani 1 1 d . . . C2B C 0.5006(9) 0.4038(4) 0.4192(3) 0.104(2) Uani 1 1 d . . . C3B C 0.2773(9) 0.4386(4) 0.4421(3) 0.106(3) Uani 1 1 d . . . C4B C 0.4456(7) 0.4082(4) 0.3215(2) 0.090(2) Uani 1 1 d . . . C5B C 0.2984(7) 0.3311(4) 0.3603(2) 0.0870(19) Uani 1 1 d . . . C6B C 0.1378(7) 0.4247(3) 0.3716(2) 0.0837(17) Uani 1 1 d . . . C7B C 0.2050(9) 0.4108(5) 0.2976(3) 0.107(3) Uani 1 1 d . . . C8B C 0.1361(5) 0.5456(3) 0.33803(17) 0.0687(12) Uani 1 1 d . . . C9B C 0.3412(4) 0.56272(19) 0.29516(12) 0.0486(7) Uani 1 1 d . . . C10B C 0.6167(6) 0.5815(3) 0.38673(18) 0.0713(13) Uani 1 1 d . . . C11B C 0.7687(8) 0.5069(4) 0.4118(3) 0.105(2) Uani 1 1 d . . . H11C H 0.7018 0.4769 0.4093 0.126 Uiso 1 1 calc R . . H11D H 0.8270 0.4987 0.3912 0.126 Uiso 1 1 calc R . . C12B C 0.8323(10) 0.4989(4) 0.4498(3) 0.130(3) Uani 1 1 d . . . H12D H 0.8645 0.4575 0.4518 0.195 Uiso 1 1 calc R . . H12E H 0.7746 0.5059 0.4703 0.195 Uiso 1 1 calc R . . H12F H 0.8997 0.5279 0.4523 0.195 Uiso 1 1 calc R . . C13B C 0.2330(5) 0.7092(2) 0.33757(15) 0.0611(10) Uani 1 1 d . . . C14B C 0.1310(7) 0.6951(3) 0.3141(2) 0.0824(17) Uani 1 1 d . . . H14B H 0.1035 0.6544 0.3125 0.099 Uiso 1 1 calc R . . C15B C 0.0692(8) 0.7400(4) 0.2932(2) 0.104(3) Uani 1 1 d . . . H15B H 0.0007 0.7293 0.2774 0.125 Uiso 1 1 calc R . . C16B C 0.1060(8) 0.7995(4) 0.2952(3) 0.105(3) Uani 1 1 d . . . H16B H 0.0632 0.8298 0.2809 0.126 Uiso 1 1 calc R . . C17B C 0.2083(8) 0.8152(4) 0.3188(3) 0.106(3) Uani 1 1 d . . . H17B H 0.2341 0.8562 0.3204 0.128 Uiso 1 1 calc R . . C18B C 0.2714(7) 0.7708(3) 0.3397(2) 0.0865(18) Uani 1 1 d . . . H18B H 0.3402 0.7816 0.3553 0.104 Uiso 1 1 calc R . . C19B C 0.2162(5) 0.6570(2) 0.41358(15) 0.0597(10) Uani 1 1 d . . . C20B C 0.2748(6) 0.6643(3) 0.44960(19) 0.0775(15) Uani 1 1 d . . . H20B H 0.3608 0.6693 0.4513 0.093 Uiso 1 1 calc R . . C21B C 0.2061(9) 0.6643(4) 0.4834(3) 0.106(3) Uani 1 1 d . . . H21B H 0.2456 0.6698 0.5078 0.127 Uiso 1 1 calc R . . C22B C 0.0801(10) 0.6561(4) 0.4808(3) 0.111(3) Uani 1 1 d . . . H22B H 0.0344 0.6549 0.5035 0.133 Uiso 1 1 calc R . . C23B C 0.0223(10) 0.6500(5) 0.4462(3) 0.130(4) Uani 1 1 d . . . H23B H -0.0639 0.6456 0.4450 0.156 Uiso 1 1 calc R . . C24B C 0.0867(8) 0.6500(4) 0.4123(3) 0.107(3) Uani 1 1 d . . . H24B H 0.0445 0.6454 0.3883 0.128 Uiso 1 1 calc R . . C25B C 0.6353(6) 0.6664(3) 0.32523(19) 0.0760(15) Uani 1 1 d . . . C26B C 0.7488(8) 0.6417(4) 0.3153(3) 0.109(3) Uani 1 1 d . . . H26B H 0.7975 0.6211 0.3341 0.131 Uiso 1 1 calc R . . C27B C 0.7901(10) 0.6474(5) 0.2778(3) 0.130(4) Uani 1 1 d . . . H27B H 0.8676 0.6317 0.2714 0.156 Uiso 1 1 calc R . . C28B C 0.7177(8) 0.6760(4) 0.2499(2) 0.097(2) Uani 1 1 d . . . H28B H 0.7456 0.6795 0.2244 0.117 Uiso 1 1 calc R . . C29B C 0.6046(7) 0.6996(4) 0.2591(2) 0.091(2) Uani 1 1 d . . . H29B H 0.5555 0.7191 0.2399 0.109 Uiso 1 1 calc R . . C30B C 0.5630(5) 0.6947(2) 0.29660(16) 0.0615(10) Uani 1 1 d . . . H30B H 0.4854 0.7106 0.3027 0.074 Uiso 1 1 calc R . . C31B C 0.6743(7) 0.7097(4) 0.4069(2) 0.0868(18) Uani 1 1 d . . . C32B C 0.7594(11) 0.7502(5) 0.3933(3) 0.144(4) Uani 1 1 d . . . H32B H 0.7746 0.7512 0.3666 0.172 Uiso 1 1 calc R . . C33B C 0.8245(12) 0.7905(5) 0.4183(3) 0.159(5) Uani 1 1 d . . . H33B H 0.8843 0.8171 0.4086 0.190 Uiso 1 1 calc R . . C34B C 0.7998(10) 0.7903(5) 0.4564(3) 0.127(3) Uani 1 1 d . . . H34B H 0.8387 0.8190 0.4729 0.152 Uiso 1 1 calc R . . C35B C 0.7178(9) 0.7483(5) 0.4716(3) 0.120(3) Uani 1 1 d . . . H35B H 0.7050 0.7467 0.4984 0.144 Uiso 1 1 calc R . . C36B C 0.6558(8) 0.7091(4) 0.4465(3) 0.108(3) Uani 1 1 d . . . H36B H 0.5993 0.6811 0.4566 0.129 Uiso 1 1 calc R . . H1A H 0.181(13) 0.619(5) 0.1043(18) 0.49(12) Uiso 1 1 d D . . H1B H 0.298(8) 0.535(4) 0.3977(17) 0.20(4) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1A 0.04967(15) 0.04823(15) 0.04954(15) 0.00066(12) 0.00079(12) 0.00033(12) Ru2A 0.05646(18) 0.05487(18) 0.05774(19) 0.00005(14) 0.00022(14) -0.00012(14) Ru3A 0.04159(12) 0.04118(12) 0.04183(12) 0.00004(10) 0.00098(9) 0.00028(9) S1A 0.0513(5) 0.0493(5) 0.0522(5) 0.0004(4) 0.0007(4) 0.0005(4) P1A 0.0481(5) 0.0478(5) 0.0490(5) -0.0007(4) 0.0011(4) 0.0010(4) P2A 0.0472(5) 0.0465(5) 0.0470(5) 0.0002(4) 0.0006(4) 0.0001(4) O1A 0.110(4) 0.098(4) 0.086(3) -0.002(3) -0.005(3) 0.006(3) O2A 0.111(4) 0.089(4) 0.107(4) 0.002(3) 0.006(3) 0.012(3) O3A 0.115(5) 0.119(5) 0.124(5) 0.022(4) 0.017(4) 0.005(4) O4A 0.097(4) 0.096(4) 0.093(3) -0.009(3) 0.005(3) 0.000(3) O5A 0.168(8) 0.115(6) 0.243(10) 0.016(7) -0.008(7) 0.000(6) O6A 0.114(5) 0.137(6) 0.137(6) 0.012(4) 0.013(4) -0.003(4) O7A 0.138(6) 0.176(8) 0.120(5) -0.012(5) -0.009(5) 0.015(5) O8A 0.082(3) 0.081(3) 0.077(3) -0.002(2) 0.004(2) -0.003(2) O9A 0.087(3) 0.085(3) 0.102(4) -0.001(3) -0.009(3) -0.003(2) N1A 0.0485(16) 0.0477(16) 0.0493(16) 0.0015(13) 0.0018(13) -0.0013(13) N2A 0.069(3) 0.065(3) 0.073(3) 0.001(2) -0.005(2) -0.001(2) C1A 0.075(3) 0.066(3) 0.072(3) 0.001(2) 0.000(3) -0.001(2) C2A 0.080(4) 0.070(3) 0.072(3) 0.000(3) 0.007(3) 0.002(3) C3A 0.079(4) 0.087(5) 0.095(5) 0.006(4) 0.012(4) 0.001(3) C4A 0.070(3) 0.068(3) 0.073(3) -0.002(2) 0.002(3) -0.002(2) C5A 0.101(6) 0.098(6) 0.121(7) 0.004(6) -0.004(5) 0.000(5) C6A 0.085(5) 0.094(5) 0.098(5) 0.004(4) 0.008(4) -0.001(4) C7A 0.105(6) 0.110(6) 0.095(6) -0.007(5) 0.004(5) 0.016(5) C8A 0.059(2) 0.061(2) 0.058(2) 0.0005(19) 0.0014(19) -0.0002(19) C9A 0.070(3) 0.069(3) 0.076(3) 0.006(3) 0.001(3) 0.003(2) C10A 0.0512(19) 0.0505(19) 0.054(2) 0.0016(16) -0.0004(16) -0.0002(15) C11A 0.079(4) 0.080(4) 0.092(5) 0.000(3) 0.000(3) 0.001(3) C12A 0.119(8) 0.094(7) 0.233(13) 0.008(8) -0.016(8) 0.004(6) C13A 0.077(4) 0.068(3) 0.085(4) 0.000(3) -0.006(3) -0.001(3) C14A 0.114(6) 0.076(4) 0.125(7) 0.013(4) -0.026(5) -0.004(4) C15A 0.100(5) 0.089(5) 0.117(6) 0.015(5) -0.034(5) -0.013(4) C16A 0.100(5) 0.079(4) 0.115(6) -0.006(4) -0.027(4) 0.014(4) C17A 0.114(7) 0.086(5) 0.113(6) 0.010(5) -0.012(5) -0.007(5) C18A 0.091(5) 0.080(4) 0.103(5) 0.004(4) -0.022(4) -0.003(4) C19A 0.054(2) 0.052(2) 0.056(2) -0.0017(16) 0.0030(17) 0.0011(16) C20A 0.097(6) 0.124(7) 0.099(6) -0.017(5) 0.007(5) -0.015(5) C21A 0.104(7) 0.164(11) 0.130(9) -0.013(8) 0.026(6) -0.012(7) C22A 0.103(6) 0.114(7) 0.094(6) -0.002(5) 0.012(5) 0.000(5) C23A 0.105(6) 0.120(7) 0.090(5) -0.008(5) 0.006(4) -0.002(5) C24A 0.065(3) 0.071(3) 0.068(3) 0.000(2) 0.004(2) 0.000(2) C25A 0.0508(19) 0.0485(18) 0.0493(19) 0.0005(14) 0.0019(15) 0.0005(15) C26A 0.056(2) 0.050(2) 0.056(2) -0.0017(16) 0.0029(17) 0.0001(16) C27A 0.090(4) 0.080(4) 0.078(4) 0.008(3) -0.005(3) -0.001(3) C28A 0.095(5) 0.093(5) 0.076(4) -0.001(3) 0.010(3) -0.010(4) C29A 0.080(4) 0.100(5) 0.087(5) -0.003(4) 0.009(3) 0.005(4) C30A 0.076(4) 0.090(4) 0.079(4) 0.004(3) 0.001(3) 0.007(3) C31A 0.059(2) 0.055(2) 0.062(2) 0.0001(19) -0.0005(19) -0.0012(18) C32A 0.081(4) 0.084(4) 0.089(4) -0.007(4) 0.001(3) -0.005(3) C33A 0.106(6) 0.100(6) 0.106(6) -0.024(5) 0.012(5) -0.014(5) C34A 0.101(6) 0.104(6) 0.113(7) -0.019(5) -0.010(5) -0.007(5) C35A 0.082(5) 0.105(6) 0.127(7) -0.018(5) -0.002(5) -0.003(4) C36A 0.085(5) 0.086(5) 0.100(5) -0.017(4) 0.001(4) -0.005(4) Ru1B 0.06018(19) 0.05633(18) 0.05742(19) 0.00031(15) -0.00015(15) -0.00005(15) Ru2B 0.05321(17) 0.05151(17) 0.05429(17) -0.00063(13) 0.00042(13) -0.00013(13) Ru3B 0.04338(13) 0.04274(13) 0.04312(13) -0.00023(10) 0.00075(10) -0.00004(10) S1B 0.0582(6) 0.0561(6) 0.0588(6) -0.0003(5) -0.0003(4) -0.0006(4) P1B 0.0513(5) 0.0496(5) 0.0505(5) -0.0004(4) 0.0000(4) 0.0005(4) P2B 0.0655(7) 0.0622(7) 0.0677(8) -0.0003(6) -0.0016(6) -0.0013(6) O1B 0.121(4) 0.084(3) 0.083(3) -0.002(3) -0.008(3) 0.003(3) O2B 0.136(6) 0.109(5) 0.137(6) 0.000(4) -0.015(4) 0.016(4) O3B 0.142(6) 0.135(6) 0.121(5) 0.005(4) 0.023(4) -0.018(5) O4B 0.102(4) 0.106(4) 0.112(4) -0.003(3) 0.012(3) -0.005(3) O5B 0.119(5) 0.113(6) 0.189(7) 0.010(5) 0.003(5) 0.005(4) O6B 0.100(4) 0.101(4) 0.117(4) 0.009(3) 0.013(3) 0.001(3) O7B 0.158(7) 0.200(9) 0.141(7) -0.017(6) -0.029(5) 0.020(6) O8B 0.080(3) 0.081(3) 0.094(3) 0.004(2) -0.004(2) -0.001(2) O9B 0.088(3) 0.085(3) 0.074(3) 0.002(2) 0.003(2) 0.001(2) N1B 0.069(3) 0.063(2) 0.070(3) -0.0003(19) -0.002(2) 0.001(2) N2B 0.086(4) 0.082(4) 0.098(4) -0.003(3) -0.007(3) 0.005(3) C1B 0.101(5) 0.079(4) 0.083(4) 0.002(3) 0.001(4) 0.000(4) C2B 0.113(7) 0.099(6) 0.100(6) 0.004(5) -0.001(5) -0.009(5) C3B 0.109(7) 0.101(6) 0.106(6) -0.001(5) 0.000(5) -0.008(5) C4B 0.088(5) 0.083(4) 0.100(5) -0.010(4) 0.012(4) -0.008(4) C5B 0.081(4) 0.082(4) 0.098(5) -0.002(4) -0.006(4) -0.006(3) C6B 0.079(4) 0.085(4) 0.088(4) 0.000(3) 0.012(3) -0.002(3) C7B 0.103(6) 0.122(8) 0.096(6) -0.003(5) 0.000(5) 0.008(5) C8B 0.068(3) 0.067(3) 0.071(3) 0.000(2) -0.001(2) 0.000(2) C9B 0.0508(18) 0.0488(18) 0.0463(17) 0.0002(14) 0.0008(14) 0.0026(14) C10B 0.069(3) 0.071(3) 0.074(3) 0.000(3) -0.001(3) 0.000(2) C11B 0.098(6) 0.091(6) 0.124(7) -0.004(5) -0.011(5) 0.002(4) C12B 0.152(9) 0.122(8) 0.115(7) 0.001(6) -0.008(7) 0.019(7) C13B 0.064(3) 0.059(2) 0.060(2) 0.002(2) 0.001(2) 0.000(2) C14B 0.089(4) 0.071(4) 0.086(4) 0.001(3) -0.005(3) -0.002(3) C15B 0.116(6) 0.089(5) 0.107(6) 0.005(5) -0.021(5) -0.001(5) C16B 0.119(7) 0.089(6) 0.107(6) 0.004(5) -0.019(5) 0.013(5) C17B 0.107(6) 0.079(5) 0.133(8) -0.013(5) -0.016(5) 0.002(4) C18B 0.093(5) 0.072(4) 0.094(5) -0.007(3) -0.013(4) 0.003(3) C19B 0.060(2) 0.060(2) 0.059(2) -0.0016(19) 0.0014(19) 0.0029(19) C20B 0.082(4) 0.076(4) 0.075(4) -0.001(3) 0.000(3) 0.000(3) C21B 0.120(7) 0.100(6) 0.098(6) -0.011(5) 0.005(5) -0.002(5) C22B 0.125(8) 0.117(7) 0.090(6) -0.001(5) 0.014(5) -0.003(6) C23B 0.111(7) 0.161(11) 0.121(8) -0.006(7) 0.026(6) 0.001(7) C24B 0.112(7) 0.110(7) 0.097(6) -0.008(5) -0.007(5) 0.000(5) C25B 0.075(3) 0.074(4) 0.079(4) 0.000(3) 0.002(3) 0.000(3) C26B 0.100(6) 0.109(7) 0.119(7) 0.012(6) -0.001(5) 0.008(5) C27B 0.111(7) 0.125(9) 0.156(10) 0.010(8) 0.026(7) 0.000(6) C28B 0.109(6) 0.099(6) 0.084(5) 0.000(4) 0.015(4) -0.006(5) C29B 0.091(5) 0.095(5) 0.087(5) 0.002(4) 0.005(4) -0.004(4) C30B 0.060(2) 0.062(3) 0.063(3) 0.001(2) 0.003(2) 0.000(2) C31B 0.092(5) 0.082(4) 0.086(4) 0.002(3) -0.007(4) -0.004(4) C32B 0.185(11) 0.151(10) 0.093(6) 0.017(6) -0.019(7) -0.066(8) C33B 0.209(12) 0.152(10) 0.114(8) 0.003(7) -0.013(8) -0.100(9) C34B 0.154(10) 0.103(7) 0.123(8) 0.003(6) -0.024(7) -0.022(6) C35B 0.121(7) 0.136(9) 0.103(6) -0.037(6) -0.009(6) -0.007(6) C36B 0.108(6) 0.110(7) 0.105(6) -0.026(5) 0.010(5) -0.024(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1A C2A 1.858(7) . ? Ru1A C3A 1.858(7) . ? Ru1A C1A 1.874(6) . ? Ru1A S1A 2.4332(14) . ? Ru1A Ru3A 2.8278(7) . ? Ru1A Ru2A 2.8503(10) . ? Ru2A C5A 1.854(10) . ? Ru2A C7A 1.870(9) . ? Ru2A C6A 1.904(8) . ? Ru2A C4A 1.911(6) . ? Ru2A Ru3A 2.8762(7) . ? Ru3A C9A 1.814(6) . ? Ru3A C8A 1.856(5) . ? Ru3A P1A 2.3415(12) . ? Ru3A S1A 2.4187(14) . ? S1A C10A 1.797(5) . ? P1A N1A 1.620(4) . ? P1A C13A 1.851(7) . ? P1A C19A 1.856(5) . ? P2A N1A 1.581(4) . ? P2A C25A 1.790(4) . ? P2A C31A 1.816(5) . ? P2A C10A 1.825(5) . ? O1A C1A 1.165(7) . ? O2A C2A 1.157(7) . ? O3A C3A 1.164(8) . ? O4A C4A 1.146(7) . ? O5A C5A 1.145(10) . ? O6A C6A 1.164(8) . ? O7A C7A 1.147(9) . ? O8A C8A 1.154(6) . ? O9A C9A 1.185(7) . ? N2A C10A 1.276(6) . ? N2A C11A 1.475(8) . ? C11A C12A 1.435(10) . ? C13A C14A 1.328(9) . ? C13A C18A 1.359(9) . ? C14A C15A 1.398(10) . ? C15A C16A 1.316(10) . ? C16A C17A 1.381(10) . ? C17A C18A 1.395(10) . ? C19A C24A 1.359(7) . ? C19A C20A 1.375(9) . ? C20A C21A 1.378(11) . ? C21A C22A 1.307(12) . ? C22A C23A 1.348(10) . ? C23A C24A 1.419(9) . ? C25A C26A 1.380(6) . ? C25A C30A 1.383(7) . ? C26A C27A 1.380(7) . ? C27A C28A 1.361(9) . ? C28A C29A 1.372(9) . ? C29A C30A 1.396(9) . ? C31A C32A 1.375(8) . ? C31A C36A 1.368(8) . ? C32A C33A 1.371(9) . ? C33A C34A 1.352(10) . ? C34A C35A 1.366(10) . ? C35A C36A 1.378(9) . ? Ru1B C3B 1.817(10) . ? Ru1B C1B 1.905(8) . ? Ru1B C2B 1.912(10) . ? Ru1B S1B 2.4166(16) . ? Ru1B Ru2B 2.8344(10) . ? Ru1B Ru3B 2.8485(9) . ? Ru2B C7B 1.854(9) . ? Ru2B C5B 1.862(8) . ? Ru2B C4B 1.886(8) . ? Ru2B C6B 1.896(7) . ? Ru2B Ru3B 2.8770(7) . ? Ru3B C8B 1.855(6) . ? Ru3B C9B 1.870(4) . ? Ru3B P1B 2.3425(12) . ? Ru3B S1B 2.4091(15) . ? S1B C10B 1.823(6) . ? P1B N1B 1.638(5) . ? P1B C13B 1.840(5) . ? P1B C19B 1.850(5) . ? P2B N1B 1.548(5) . ? P2B C10B 1.809(6) . ? P2B C25B 1.802(7) . ? P2B C31B 1.816(8) . ? O1B C1B 1.138(8) . ? O2B C2B 1.138(9) . ? O3B C3B 1.172(9) . ? O4B C4B 1.183(8) . ? O5B C5B 1.163(9) . ? O6B C6B 1.177(7) . ? O7B C7B 1.165(9) . ? O8B C8B 1.169(6) . ? O9B C9B 1.125(5) . ? N2B C10B 1.267(7) . ? N2B C11B 1.482(9) . ? C11B C12B 1.460(10) . ? C13B C14B 1.372(8) . ? C13B C18B 1.395(8) . ? C14B C15B 1.366(9) . ? C15B C16B 1.347(10) . ? C16B C17B 1.385(10) . ? C17B C18B 1.364(10) . ? C19B C20B 1.375(7) . ? C19B C24B 1.398(9) . ? C20B C21B 1.387(10) . ? C21B C22B 1.364(11) . ? C22B C23B 1.326(12) . ? C23B C24B 1.365(11) . ? C25B C26B 1.382(10) . ? C25B C30B 1.375(8) . ? C26B C27B 1.373(12) . ? C27B C28B 1.361(12) . ? C28B C29B 1.362(10) . ? C29B C30B 1.372(8) . ? C31B C32B 1.356(11) . ? C31B C36B 1.373(10) . ? C32B C33B 1.392(12) . ? C33B C34B 1.334(12) . ? C34B C35B 1.376(12) . ? C35B C36B 1.364(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2A Ru1A C3A 93.7(3) . . ? C2A Ru1A C1A 99.0(3) . . ? C3A Ru1A C1A 89.2(3) . . ? C2A Ru1A S1A 96.2(2) . . ? C3A Ru1A S1A 166.9(2) . . ? C1A Ru1A S1A 97.63(19) . . ? C2A Ru1A Ru3A 136.21(19) . . ? C3A Ru1A Ru3A 112.9(2) . . ? C1A Ru1A Ru3A 114.73(19) . . ? S1A Ru1A Ru3A 54.11(3) . . ? C2A Ru1A Ru2A 86.5(2) . . ? C3A Ru1A Ru2A 89.7(2) . . ? C1A Ru1A Ru2A 174.47(19) . . ? S1A Ru1A Ru2A 82.44(3) . . ? Ru3A Ru1A Ru2A 60.87(2) . . ? C5A Ru2A C7A 102.5(4) . . ? C5A Ru2A C6A 91.0(4) . . ? C7A Ru2A C6A 88.6(4) . . ? C5A Ru2A C4A 91.7(3) . . ? C7A Ru2A C4A 92.8(3) . . ? C6A Ru2A C4A 176.6(3) . . ? C5A Ru2A Ru1A 106.0(3) . . ? C7A Ru2A Ru1A 151.1(3) . . ? C6A Ru2A Ru1A 86.4(3) . . ? C4A Ru2A Ru1A 90.94(18) . . ? C5A Ru2A Ru3A 165.2(3) . . ? C7A Ru2A Ru3A 92.3(3) . . ? C6A Ru2A Ru3A 88.7(2) . . ? C4A Ru2A Ru3A 88.16(18) . . ? Ru1A Ru2A Ru3A 59.181(13) . . ? C9A Ru3A C8A 93.7(2) . . ? C9A Ru3A P1A 95.0(2) . . ? C8A Ru3A P1A 96.98(16) . . ? C9A Ru3A S1A 165.56(19) . . ? C8A Ru3A S1A 93.48(16) . . ? P1A Ru3A S1A 96.52(4) . . ? C9A Ru3A Ru1A 113.42(19) . . ? C8A Ru3A Ru1A 141.11(16) . . ? P1A Ru3A Ru1A 107.26(3) . . ? S1A Ru3A Ru1A 54.59(4) . . ? C9A Ru3A Ru2A 84.5(2) . . ? C8A Ru3A Ru2A 97.86(16) . . ? P1A Ru3A Ru2A 165.16(3) . . ? S1A Ru3A Ru2A 82.13(3) . . ? Ru1A Ru3A Ru2A 59.952(18) . . ? C10A S1A Ru3A 116.53(15) . . ? C10A S1A Ru1A 113.16(15) . . ? Ru3A S1A Ru1A 71.30(4) . . ? N1A P1A C13A 102.6(3) . . ? N1A P1A C19A 103.6(2) . . ? C13A P1A C19A 103.8(3) . . ? N1A P1A Ru3A 119.74(14) . . ? C13A P1A Ru3A 116.3(2) . . ? C19A P1A Ru3A 108.90(15) . . ? N1A P2A C25A 114.2(2) . . ? N1A P2A C31A 107.3(2) . . ? C25A P2A C31A 106.8(2) . . ? N1A P2A C10A 115.47(19) . . ? C25A P2A C10A 102.6(2) . . ? C31A P2A C10A 110.1(2) . . ? P2A N1A P1A 131.1(2) . . ? C10A N2A C11A 117.9(5) . . ? O1A C1A Ru1A 174.6(6) . . ? O2A C2A Ru1A 177.4(7) . . ? O3A C3A Ru1A 175.3(8) . . ? O4A C4A Ru2A 172.6(6) . . ? O5A C5A Ru2A 173.8(10) . . ? O6A C6A Ru2A 177.6(8) . . ? O7A C7A Ru2A 176.1(10) . . ? O8A C8A Ru3A 178.0(5) . . ? O9A C9A Ru3A 179.2(6) . . ? N2A C10A S1A 125.9(4) . . ? N2A C10A P2A 116.6(4) . . ? S1A C10A P2A 117.0(2) . . ? C12A C11A N2A 110.9(6) . . ? C14A C13A C18A 118.2(7) . . ? C14A C13A P1A 124.4(6) . . ? C18A C13A P1A 117.3(5) . . ? C13A C14A C15A 122.4(8) . . ? C16A C15A C14A 119.8(8) . . ? C15A C16A C17A 119.1(8) . . ? C16A C17A C18A 120.1(8) . . ? C17A C18A C13A 120.0(7) . . ? C24A C19A C20A 118.0(6) . . ? C24A C19A P1A 120.0(4) . . ? C20A C19A P1A 121.6(5) . . ? C19A C20A C21A 117.3(8) . . ? C22A C21A C20A 124.4(10) . . ? C21A C22A C23A 121.2(9) . . ? C22A C23A C24A 115.7(8) . . ? C19A C24A C23A 123.3(6) . . ? C26A C25A C30A 119.0(5) . . ? C26A C25A P2A 119.4(3) . . ? C30A C25A P2A 121.4(4) . . ? C27A C26A C25A 120.2(5) . . ? C26A C27A C28A 120.9(6) . . ? C27A C28A C29A 119.8(7) . . ? C28A C29A C30A 119.9(7) . . ? C29A C30A C25A 120.1(6) . . ? C32A C31A C36A 118.0(6) . . ? C32A C31A P2A 118.0(5) . . ? C36A C31A P2A 123.9(5) . . ? C31A C32A C33A 121.2(7) . . ? C34A C33A C32A 120.5(8) . . ? C35A C34A C33A 119.0(8) . . ? C34A C35A C36A 120.8(8) . . ? C35A C36A C31A 120.4(7) . . ? C3B Ru1B C1B 94.8(4) . . ? C3B Ru1B C2B 90.6(4) . . ? C1B Ru1B C2B 102.6(4) . . ? C3B Ru1B S1B 169.1(3) . . ? C1B Ru1B S1B 93.4(2) . . ? C2B Ru1B S1B 94.6(3) . . ? C3B Ru1B Ru2B 89.2(3) . . ? C1B Ru1B Ru2B 169.4(2) . . ? C2B Ru1B Ru2B 87.2(3) . . ? S1B Ru1B Ru2B 81.52(4) . . ? C3B Ru1B Ru3B 116.5(3) . . ? C1B Ru1B Ru3B 108.7(2) . . ? C2B Ru1B Ru3B 135.8(3) . . ? S1B Ru1B Ru3B 53.70(3) . . ? Ru2B Ru1B Ru3B 60.83(2) . . ? C7B Ru2B C5B 102.7(4) . . ? C7B Ru2B C4B 91.9(4) . . ? C5B Ru2B C4B 90.9(3) . . ? C7B Ru2B C6B 90.5(4) . . ? C5B Ru2B C6B 91.6(3) . . ? C4B Ru2B C6B 176.1(3) . . ? C7B Ru2B Ru1B 154.6(3) . . ? C5B Ru2B Ru1B 102.2(2) . . ? C4B Ru2B Ru1B 92.5(2) . . ? C6B Ru2B Ru1B 84.0(2) . . ? C7B Ru2B Ru3B 95.1(3) . . ? C5B Ru2B Ru3B 162.0(2) . . ? C4B Ru2B Ru3B 91.2(2) . . ? C6B Ru2B Ru3B 85.5(2) . . ? Ru1B Ru2B Ru3B 59.827(15) . . ? C8B Ru3B C9B 93.0(2) . . ? C8B Ru3B P1B 93.78(18) . . ? C9B Ru3B P1B 97.00(13) . . ? C8B Ru3B S1B 165.88(19) . . ? C9B Ru3B S1B 92.25(14) . . ? P1B Ru3B S1B 98.56(5) . . ? C8B Ru3B Ru1B 115.78(19) . . ? C9B Ru3B Ru1B 140.75(12) . . ? P1B Ru3B Ru1B 106.42(3) . . ? S1B Ru3B Ru1B 53.95(5) . . ? C8B Ru3B Ru2B 85.44(18) . . ? C9B Ru3B Ru2B 100.04(13) . . ? P1B Ru3B Ru2B 162.96(3) . . ? S1B Ru3B Ru2B 80.76(3) . . ? Ru1B Ru3B Ru2B 59.344(18) . . ? C10B S1B Ru3B 117.3(2) . . ? C10B S1B Ru1B 108.0(2) . . ? Ru3B S1B Ru1B 72.35(5) . . ? N1B P1B C13B 103.4(2) . . ? N1B P1B C19B 104.6(2) . . ? C13B P1B C19B 100.7(2) . . ? N1B P1B Ru3B 117.58(17) . . ? C13B P1B Ru3B 118.89(18) . . ? C19B P1B Ru3B 109.55(17) . . ? N1B P2B C10B 115.6(3) . . ? N1B P2B C25B 116.6(3) . . ? C10B P2B C25B 101.6(3) . . ? N1B P2B C31B 105.6(3) . . ? C10B P2B C31B 107.3(3) . . ? C25B P2B C31B 109.8(4) . . ? P2B N1B P1B 133.5(3) . . ? C10B N2B C11B 124.2(7) . . ? O1B C1B Ru1B 179.0(8) . . ? O2B C2B Ru1B 176.8(9) . . ? O3B C3B Ru1B 175.0(9) . . ? O4B C4B Ru2B 175.1(7) . . ? O5B C5B Ru2B 175.0(8) . . ? O6B C6B Ru2B 179.1(7) . . ? O7B C7B Ru2B 176.2(9) . . ? O8B C8B Ru3B 177.3(6) . . ? O9B C9B Ru3B 177.0(4) . . ? N2B C10B P2B 119.0(5) . . ? N2B C10B S1B 123.1(5) . . ? P2B C10B S1B 117.1(3) . . ? C12B C11B N2B 113.1(7) . . ? C14B C13B C18B 118.1(6) . . ? C14B C13B P1B 121.0(5) . . ? C18B C13B P1B 120.7(5) . . ? C15B C14B C13B 121.1(7) . . ? C16B C15B C14B 121.0(8) . . ? C15B C16B C17B 119.3(8) . . ? C16B C17B C18B 120.4(8) . . ? C17B C18B C13B 120.2(7) . . ? C20B C19B C24B 118.1(6) . . ? C20B C19B P1B 120.4(5) . . ? C24B C19B P1B 121.3(5) . . ? C19B C20B C21B 120.2(7) . . ? C22B C21B C20B 119.6(9) . . ? C23B C22B C21B 120.7(10) . . ? C22B C23B C24B 121.3(10) . . ? C23B C24B C19B 120.0(8) . . ? C26B C25B C30B 118.8(7) . . ? C26B C25B P2B 121.3(6) . . ? C30B C25B P2B 119.9(5) . . ? C27B C26B C25B 120.3(9) . . ? C26B C27B C28B 120.0(10) . . ? C29B C28B C27B 120.2(8) . . ? C28B C29B C30B 120.2(7) . . ? C29B C30B C25B 120.4(6) . . ? C32B C31B C36B 117.4(8) . . ? C32B C31B P2B 122.4(7) . . ? C36B C31B P2B 120.1(6) . . ? C31B C32B C33B 121.7(10) . . ? C34B C33B C32B 119.0(10) . . ? C35B C34B C33B 121.1(10) . . ? C34B C35B C36B 118.5(10) . . ? C35B C36B C31B 122.1(9) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.454 _refine_diff_density_min -0.632 _refine_diff_density_rms 0.093 # Attachment '5.cif' data_sadh _database_code_depnum_ccdc_archive 'CCDC 692373' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C37 H31 N3 O7 P2 Ru3 S' _chemical_formula_weight 1026.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 33.751(5) _cell_length_b 10.518(2) _cell_length_c 22.346(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.27(3) _cell_angle_gamma 90.00 _cell_volume 7869(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 999 _cell_measurement_theta_min 1.84 _cell_measurement_theta_max 28.37 _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.734 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4064 _exptl_absorpt_coefficient_mu 1.322 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.714 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details 'SADABS,Sheldrick, ver 2.03' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER AXS SMART 1000' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23146 _diffrn_reflns_av_R_equivalents 0.0570 _diffrn_reflns_av_sigmaI/netI 0.1087 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 28.37 _reflns_number_total 8602 _reflns_number_gt 4311 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8602 _refine_ls_number_parameters 482 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1091 _refine_ls_R_factor_gt 0.0423 _refine_ls_wR_factor_ref 0.0740 _refine_ls_wR_factor_gt 0.0628 _refine_ls_goodness_of_fit_ref 0.810 _refine_ls_restrained_S_all 0.810 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.644410(13) 0.81069(4) 0.395233(16) 0.04506(12) Uani 1 1 d . . . Ru2 Ru 0.683323(13) 0.79569(4) 0.293233(18) 0.05326(13) Uani 1 1 d . . . Ru3 Ru 0.626386(13) 0.61813(4) 0.245985(16) 0.04456(12) Uani 1 1 d . . . S1 S 0.61228(4) 0.80949(11) 0.29479(5) 0.0440(3) Uani 1 1 d . . . P1 P 0.61920(4) 0.47764(11) 0.38282(5) 0.0398(3) Uani 1 1 d . . . P2 P 0.59040(4) 0.71223(11) 0.42698(5) 0.0390(3) Uani 1 1 d . . . O1 O 0.69886(14) 0.8212(5) 0.51391(19) 0.1191(18) Uani 1 1 d . . . O2 O 0.61252(13) 1.0676(3) 0.42635(16) 0.0783(13) Uani 1 1 d . . . O3 O 0.74164(18) 0.9585(5) 0.3755(2) 0.150(2) Uani 1 1 d . . . O4 O 0.67164(15) 0.9955(5) 0.1954(2) 0.133(2) Uani 1 1 d . . . O5 O 0.74087(18) 0.6595(5) 0.2218(2) 0.144(2) Uani 1 1 d . . . O6 O 0.67014(14) 0.4034(4) 0.19301(17) 0.0941(15) Uani 1 1 d . . . O7 O 0.54466(12) 0.4986(3) 0.22962(14) 0.0660(11) Uani 1 1 d . . . N1 N 0.58602(11) 0.5660(3) 0.40547(14) 0.0378(10) Uani 1 1 d . . . N2 N 0.67598(11) 0.6556(3) 0.36225(15) 0.0445(10) Uani 1 1 d . . . N3 N 0.60619(14) 0.7541(4) 0.12019(19) 0.0658(14) Uani 1 1 d . . . C1 C 0.67785(18) 0.8164(5) 0.4691(3) 0.0699(17) Uani 1 1 d . . . C2 C 0.62400(17) 0.9694(5) 0.4124(2) 0.0559(15) Uani 1 1 d . . . C3 C 0.7180(2) 0.8970(6) 0.3465(3) 0.091(2) Uani 1 1 d . . . C4 C 0.67756(19) 0.9200(6) 0.2329(3) 0.086(2) Uani 1 1 d . . . C5 C 0.7188(2) 0.7066(6) 0.2505(3) 0.097(2) Uani 1 1 d . . . C6 C 0.65310(18) 0.4859(5) 0.2121(2) 0.0613(16) Uani 1 1 d . . . C7 C 0.57647(18) 0.5394(4) 0.2383(2) 0.0479(14) Uani 1 1 d . . . C8 C 0.61314(16) 0.7064(5) 0.1660(2) 0.0561(15) Uani 1 1 d . . . C9 C 0.5956(2) 0.8103(6) 0.0598(2) 0.088(2) Uani 1 1 d . . . H9A H 0.6188 0.8086 0.0383 0.106 Uiso 1 1 calc R . . H9B H 0.5881 0.8985 0.0642 0.106 Uiso 1 1 calc R . . C10 C 0.5607(2) 0.7392(6) 0.0220(2) 0.104(2) Uani 1 1 d . . . H10A H 0.5547 0.7797 -0.0165 0.156 Uiso 1 1 calc R . . H10B H 0.5376 0.7412 0.0429 0.156 Uiso 1 1 calc R . . H10C H 0.5683 0.6525 0.0163 0.156 Uiso 1 1 calc R . . C11 C 0.65209(15) 0.5502(5) 0.33443(19) 0.0400(13) Uani 1 1 d . . . C12 C 0.71375(15) 0.6135(5) 0.4007(2) 0.0565(14) Uani 1 1 d . . . H12A H 0.7061 0.5692 0.4356 0.068 Uiso 1 1 calc R . . H12B H 0.7283 0.6891 0.4154 0.068 Uiso 1 1 calc R . . C13 C 0.74232(17) 0.5282(5) 0.3715(2) 0.0811(19) Uani 1 1 d . . . H13A H 0.7650 0.5084 0.4004 0.122 Uiso 1 1 calc R . . H13B H 0.7511 0.5713 0.3377 0.122 Uiso 1 1 calc R . . H13C H 0.7289 0.4509 0.3580 0.122 Uiso 1 1 calc R . . C14 C 0.64995(14) 0.4031(4) 0.44692(19) 0.0410(12) Uani 1 1 d . . . C15 C 0.65239(16) 0.4584(5) 0.5039(2) 0.0583(15) Uani 1 1 d . . . H15 H 0.6369 0.5292 0.5101 0.070 Uiso 1 1 calc R . . C16 C 0.67796(17) 0.4079(6) 0.5516(2) 0.0692(17) Uani 1 1 d . . . H16 H 0.6803 0.4470 0.5892 0.083 Uiso 1 1 calc R . . C17 C 0.69979(18) 0.3009(6) 0.5436(3) 0.0774(18) Uani 1 1 d . . . H17 H 0.7165 0.2665 0.5758 0.093 Uiso 1 1 calc R . . C18 C 0.69704(17) 0.2444(5) 0.4877(3) 0.0685(17) Uani 1 1 d . . . H18 H 0.7116 0.1712 0.4820 0.082 Uiso 1 1 calc R . . C19 C 0.67254(16) 0.2973(5) 0.4402(2) 0.0574(15) Uani 1 1 d . . . H19 H 0.6713 0.2599 0.4023 0.069 Uiso 1 1 calc R . . C20 C 0.59406(15) 0.3454(4) 0.34252(18) 0.0378(12) Uani 1 1 d . . . C21 C 0.55498(16) 0.3213(4) 0.3500(2) 0.0478(13) Uani 1 1 d . . . H21 H 0.5416 0.3766 0.3730 0.057 Uiso 1 1 calc R . . C22 C 0.53545(17) 0.2172(5) 0.3241(2) 0.0620(15) Uani 1 1 d . . . H22 H 0.5089 0.2024 0.3293 0.074 Uiso 1 1 calc R . . C23 C 0.5552(2) 0.1344(5) 0.2903(2) 0.0650(17) Uani 1 1 d . . . H23 H 0.5423 0.0623 0.2735 0.078 Uiso 1 1 calc R . . C24 C 0.5938(2) 0.1583(5) 0.2814(2) 0.0562(15) Uani 1 1 d . . . H24 H 0.6069 0.1032 0.2579 0.067 Uiso 1 1 calc R . . C25 C 0.61363(16) 0.2632(4) 0.30704(18) 0.0467(13) Uani 1 1 d . . . H25 H 0.6399 0.2792 0.3007 0.056 Uiso 1 1 calc R . . C26 C 0.58438(16) 0.7148(4) 0.50751(19) 0.0453(13) Uani 1 1 d . . . C27 C 0.60329(17) 0.8007(5) 0.5484(2) 0.0609(15) Uani 1 1 d . . . H27 H 0.6210 0.8597 0.5357 0.073 Uiso 1 1 calc R . . C28 C 0.59619(19) 0.7998(6) 0.6084(2) 0.0726(18) Uani 1 1 d . . . H28 H 0.6090 0.8581 0.6355 0.087 Uiso 1 1 calc R . . C29 C 0.5707(2) 0.7143(6) 0.6271(2) 0.0739(19) Uani 1 1 d . . . H29 H 0.5663 0.7138 0.6673 0.089 Uiso 1 1 calc R . . C30 C 0.55117(18) 0.6280(6) 0.5879(2) 0.0731(18) Uani 1 1 d . . . H30 H 0.5336 0.5693 0.6013 0.088 Uiso 1 1 calc R . . C31 C 0.55802(16) 0.6297(5) 0.5281(2) 0.0586(15) Uani 1 1 d . . . H31 H 0.5446 0.5723 0.5011 0.070 Uiso 1 1 calc R . . C32 C 0.54375(14) 0.7910(4) 0.39809(18) 0.0396(12) Uani 1 1 d . . . C33 C 0.53099(15) 0.9000(4) 0.42508(19) 0.0470(13) Uani 1 1 d . . . H33 H 0.5458 0.9309 0.4600 0.056 Uiso 1 1 calc R . . C34 C 0.49693(17) 0.9634(5) 0.4013(2) 0.0564(15) Uani 1 1 d . . . H34 H 0.4893 1.0372 0.4197 0.068 Uiso 1 1 calc R . . C35 C 0.47433(16) 0.9185(5) 0.3509(2) 0.0590(15) Uani 1 1 d . . . H35 H 0.4514 0.9616 0.3347 0.071 Uiso 1 1 calc R . . C36 C 0.48582(16) 0.8085(5) 0.3240(2) 0.0579(14) Uani 1 1 d . . . H36 H 0.4703 0.7774 0.2897 0.069 Uiso 1 1 calc R . . C37 C 0.51990(15) 0.7442(5) 0.3473(2) 0.0491(13) Uani 1 1 d . . . H37 H 0.5270 0.6695 0.3291 0.059 Uiso 1 1 calc R . . H1 H 0.6682(10) 0.482(3) 0.3305(13) 0.009(10) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0428(3) 0.0472(3) 0.0444(2) -0.0069(2) 0.0026(2) -0.0065(2) Ru2 0.0459(3) 0.0589(3) 0.0566(3) 0.0054(2) 0.0131(2) -0.0062(2) Ru3 0.0499(3) 0.0496(3) 0.0345(2) 0.00060(19) 0.00658(19) 0.0024(2) S1 0.0465(8) 0.0427(7) 0.0430(7) 0.0029(6) 0.0060(6) -0.0017(7) P1 0.0426(9) 0.0405(7) 0.0353(7) -0.0017(6) 0.0017(6) 0.0010(7) P2 0.0433(9) 0.0399(8) 0.0329(6) -0.0042(6) 0.0015(6) 0.0003(7) O1 0.076(4) 0.184(5) 0.086(3) -0.049(3) -0.034(3) 0.016(3) O2 0.107(4) 0.046(2) 0.083(3) -0.013(2) 0.020(3) -0.005(2) O3 0.142(6) 0.172(5) 0.131(4) -0.014(4) 0.000(4) -0.104(4) O4 0.101(4) 0.141(5) 0.167(5) 0.096(4) 0.051(4) 0.016(4) O5 0.151(6) 0.162(5) 0.137(5) 0.015(4) 0.088(4) 0.052(4) O6 0.116(4) 0.092(3) 0.082(3) -0.005(2) 0.040(3) 0.030(3) O7 0.063(3) 0.073(3) 0.059(2) 0.0015(19) -0.007(2) -0.015(2) N1 0.040(3) 0.036(2) 0.037(2) -0.0014(17) 0.0003(19) -0.0012(19) N2 0.033(3) 0.055(3) 0.044(2) 0.0010(19) 0.001(2) 0.001(2) N3 0.079(4) 0.079(3) 0.041(3) 0.016(2) 0.015(3) 0.015(3) C1 0.050(4) 0.084(4) 0.074(4) -0.024(3) -0.002(3) -0.001(3) C2 0.064(4) 0.057(4) 0.045(3) 0.000(3) 0.000(3) -0.020(3) C3 0.094(6) 0.097(5) 0.083(5) 0.007(4) 0.018(4) -0.043(5) C4 0.062(5) 0.089(5) 0.112(5) 0.039(4) 0.029(4) 0.000(4) C5 0.111(7) 0.098(5) 0.093(5) 0.025(4) 0.049(5) 0.030(5) C6 0.078(5) 0.062(4) 0.046(3) 0.005(3) 0.015(3) 0.008(3) C7 0.069(4) 0.041(3) 0.034(3) 0.000(2) 0.007(3) 0.001(3) C8 0.060(4) 0.066(4) 0.044(3) 0.004(3) 0.013(3) 0.014(3) C9 0.102(6) 0.085(5) 0.078(4) 0.013(4) 0.017(4) 0.004(4) C10 0.110(7) 0.124(6) 0.073(4) -0.016(4) -0.005(4) 0.007(5) C11 0.040(3) 0.039(3) 0.040(3) -0.005(2) 0.004(2) 0.009(3) C12 0.042(4) 0.062(4) 0.063(3) -0.001(3) -0.002(3) 0.003(3) C13 0.048(4) 0.104(5) 0.087(4) -0.007(4) -0.008(3) 0.016(4) C14 0.037(3) 0.045(3) 0.040(3) 0.008(2) 0.000(2) 0.000(3) C15 0.057(4) 0.072(4) 0.046(3) -0.001(3) 0.003(3) 0.012(3) C16 0.055(4) 0.110(5) 0.038(3) 0.008(3) -0.009(3) 0.001(4) C17 0.069(5) 0.096(5) 0.064(4) 0.030(4) -0.006(3) 0.013(4) C18 0.057(4) 0.074(4) 0.072(4) 0.004(3) -0.002(3) 0.015(3) C19 0.064(4) 0.058(4) 0.047(3) -0.002(3) -0.006(3) 0.005(3) C20 0.046(3) 0.030(3) 0.036(3) 0.005(2) -0.002(2) 0.002(2) C21 0.055(4) 0.039(3) 0.050(3) -0.006(2) 0.006(3) -0.003(3) C22 0.061(4) 0.052(4) 0.072(4) -0.004(3) 0.005(3) -0.013(3) C23 0.088(5) 0.047(4) 0.055(4) -0.006(3) -0.008(4) -0.011(4) C24 0.082(5) 0.046(4) 0.040(3) -0.004(2) 0.005(3) 0.003(3) C25 0.056(4) 0.047(3) 0.037(3) 0.001(2) 0.006(3) 0.006(3) C26 0.057(4) 0.046(3) 0.032(3) -0.006(2) 0.002(3) 0.011(3) C27 0.072(4) 0.060(4) 0.051(3) -0.003(3) 0.005(3) 0.001(3) C28 0.098(6) 0.080(4) 0.038(3) -0.012(3) 0.004(3) 0.006(4) C29 0.105(6) 0.081(5) 0.039(3) 0.004(3) 0.017(4) 0.025(4) C30 0.089(5) 0.081(4) 0.053(4) 0.009(3) 0.025(4) 0.000(4) C31 0.064(4) 0.072(4) 0.040(3) -0.005(3) 0.008(3) -0.009(3) C32 0.044(3) 0.043(3) 0.033(3) 0.001(2) 0.007(2) 0.000(3) C33 0.051(4) 0.044(3) 0.045(3) -0.006(2) 0.001(3) 0.004(3) C34 0.060(4) 0.049(3) 0.062(4) 0.004(3) 0.013(3) 0.015(3) C35 0.048(4) 0.066(4) 0.063(4) 0.021(3) 0.004(3) 0.008(3) C36 0.045(4) 0.080(4) 0.046(3) 0.003(3) -0.005(3) -0.001(3) C37 0.044(4) 0.057(3) 0.047(3) -0.003(2) 0.005(3) 0.002(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C2 1.864(6) . ? Ru1 C1 1.878(6) . ? Ru1 N2 2.130(4) . ? Ru1 P2 2.2860(14) . ? Ru1 S1 2.3659(13) . ? Ru1 Ru2 2.7754(8) . ? Ru2 C4 1.871(6) . ? Ru2 C5 1.875(7) . ? Ru2 C3 1.890(7) . ? Ru2 N2 2.170(3) . ? Ru2 S1 2.4068(14) . ? Ru2 Ru3 2.7896(8) . ? Ru3 C7 1.865(6) . ? Ru3 C6 1.869(6) . ? Ru3 C8 2.014(5) . ? Ru3 C11 2.176(4) . ? Ru3 S1 2.3662(13) . ? P1 N1 1.587(4) . ? P1 C20 1.809(4) . ? P1 C11 1.813(5) . ? P1 C14 1.835(4) . ? P2 N1 1.613(3) . ? P2 C32 1.824(5) . ? P2 C26 1.836(4) . ? O1 C1 1.153(6) . ? O2 C2 1.160(5) . ? O3 C3 1.159(6) . ? O4 C4 1.153(6) . ? O5 C5 1.153(6) . ? O6 C6 1.152(5) . ? O7 C7 1.150(6) . ? N2 C11 1.463(5) . ? N2 C12 1.511(5) . ? N3 C8 1.137(5) . ? N3 C9 1.475(6) . ? C9 C10 1.551(7) . ? C12 C13 1.523(6) . ? C14 C19 1.368(6) . ? C14 C15 1.393(6) . ? C15 C16 1.389(6) . ? C16 C17 1.369(7) . ? C17 C18 1.375(7) . ? C18 C19 1.378(6) . ? C20 C21 1.374(6) . ? C20 C25 1.395(6) . ? C21 C22 1.368(6) . ? C22 C23 1.380(7) . ? C23 C24 1.365(7) . ? C24 C25 1.376(6) . ? C26 C31 1.381(6) . ? C26 C27 1.382(6) . ? C27 C28 1.392(6) . ? C28 C29 1.347(7) . ? C29 C30 1.370(7) . ? C30 C31 1.386(6) . ? C32 C33 1.389(6) . ? C32 C37 1.395(6) . ? C33 C34 1.376(6) . ? C34 C35 1.361(6) . ? C35 C36 1.382(6) . ? C36 C37 1.378(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Ru1 C1 89.2(2) . . ? C2 Ru1 N2 166.16(18) . . ? C1 Ru1 N2 93.3(2) . . ? C2 Ru1 P2 90.67(17) . . ? C1 Ru1 P2 98.96(18) . . ? N2 Ru1 P2 102.35(11) . . ? C2 Ru1 S1 93.64(15) . . ? C1 Ru1 S1 170.33(18) . . ? N2 Ru1 S1 81.78(10) . . ? P2 Ru1 S1 90.24(5) . . ? C2 Ru1 Ru2 116.48(15) . . ? C1 Ru1 Ru2 115.41(18) . . ? N2 Ru1 Ru2 50.42(9) . . ? P2 Ru1 Ru2 135.07(4) . . ? S1 Ru1 Ru2 55.13(3) . . ? C4 Ru2 C5 89.8(3) . . ? C4 Ru2 C3 93.4(3) . . ? C5 Ru2 C3 102.6(3) . . ? C4 Ru2 N2 167.5(2) . . ? C5 Ru2 N2 99.2(2) . . ? C3 Ru2 N2 93.0(2) . . ? C4 Ru2 S1 87.44(19) . . ? C5 Ru2 S1 137.7(2) . . ? C3 Ru2 S1 119.7(2) . . ? N2 Ru2 S1 80.04(11) . . ? C4 Ru2 Ru1 122.4(2) . . ? C5 Ru2 Ru1 147.79(19) . . ? C3 Ru2 Ru1 76.73(19) . . ? N2 Ru2 Ru1 49.18(10) . . ? S1 Ru2 Ru1 53.76(4) . . ? C4 Ru2 Ru3 101.0(2) . . ? C5 Ru2 Ru3 85.8(2) . . ? C3 Ru2 Ru3 163.37(17) . . ? N2 Ru2 Ru3 71.29(10) . . ? S1 Ru2 Ru3 53.56(3) . . ? Ru1 Ru2 Ru3 88.51(2) . . ? C7 Ru3 C6 96.2(2) . . ? C7 Ru3 C8 91.5(2) . . ? C6 Ru3 C8 92.7(2) . . ? C7 Ru3 C11 100.91(19) . . ? C6 Ru3 C11 88.0(2) . . ? C8 Ru3 C11 167.4(2) . . ? C7 Ru3 S1 100.83(15) . . ? C6 Ru3 S1 162.79(18) . . ? C8 Ru3 S1 88.98(14) . . ? C11 Ru3 S1 86.63(13) . . ? C7 Ru3 Ru2 154.52(14) . . ? C6 Ru3 Ru2 107.88(18) . . ? C8 Ru3 Ru2 95.30(15) . . ? C11 Ru3 Ru2 72.53(13) . . ? S1 Ru3 Ru2 54.92(3) . . ? Ru1 S1 Ru3 110.30(5) . . ? Ru1 S1 Ru2 71.11(4) . . ? Ru3 S1 Ru2 71.52(4) . . ? N1 P1 C20 107.7(2) . . ? N1 P1 C11 117.0(2) . . ? C20 P1 C11 108.1(2) . . ? N1 P1 C14 110.7(2) . . ? C20 P1 C14 104.1(2) . . ? C11 P1 C14 108.5(2) . . ? N1 P2 C32 106.6(2) . . ? N1 P2 C26 106.8(2) . . ? C32 P2 C26 98.2(2) . . ? N1 P2 Ru1 112.72(14) . . ? C32 P2 Ru1 111.77(14) . . ? C26 P2 Ru1 119.26(18) . . ? P1 N1 P2 127.7(2) . . ? C11 N2 C12 113.5(4) . . ? C11 N2 Ru1 117.0(3) . . ? C12 N2 Ru1 116.8(3) . . ? C11 N2 Ru2 108.6(3) . . ? C12 N2 Ru2 116.1(3) . . ? Ru1 N2 Ru2 80.40(13) . . ? C8 N3 C9 176.8(6) . . ? O1 C1 Ru1 178.7(6) . . ? O2 C2 Ru1 176.2(5) . . ? O3 C3 Ru2 174.0(6) . . ? O4 C4 Ru2 176.0(6) . . ? O5 C5 Ru2 175.2(6) . . ? O6 C6 Ru3 177.9(5) . . ? O7 C7 Ru3 173.9(5) . . ? N3 C8 Ru3 178.4(5) . . ? N3 C9 C10 112.6(5) . . ? N2 C11 P1 114.3(3) . . ? N2 C11 Ru3 105.8(3) . . ? P1 C11 Ru3 118.4(3) . . ? N2 C12 C13 117.6(4) . . ? C19 C14 C15 118.1(4) . . ? C19 C14 P1 122.0(4) . . ? C15 C14 P1 119.8(4) . . ? C16 C15 C14 120.0(5) . . ? C17 C16 C15 120.4(5) . . ? C16 C17 C18 119.9(5) . . ? C17 C18 C19 119.3(5) . . ? C14 C19 C18 122.1(5) . . ? C21 C20 C25 119.1(4) . . ? C21 C20 P1 118.5(4) . . ? C25 C20 P1 122.3(4) . . ? C22 C21 C20 121.0(5) . . ? C21 C22 C23 119.7(5) . . ? C24 C23 C22 120.0(5) . . ? C23 C24 C25 120.6(5) . . ? C24 C25 C20 119.5(5) . . ? C31 C26 C27 117.8(4) . . ? C31 C26 P2 118.2(4) . . ? C27 C26 P2 123.9(4) . . ? C26 C27 C28 120.7(5) . . ? C29 C28 C27 119.9(5) . . ? C28 C29 C30 121.3(5) . . ? C29 C30 C31 118.8(6) . . ? C26 C31 C30 121.5(5) . . ? C33 C32 C37 117.8(4) . . ? C33 C32 P2 121.5(4) . . ? C37 C32 P2 120.7(4) . . ? C34 C33 C32 121.4(4) . . ? C35 C34 C33 120.3(5) . . ? C34 C35 C36 119.4(5) . . ? C37 C36 C35 120.9(5) . . ? C36 C37 C32 120.1(5) . . ? _diffrn_measured_fraction_theta_max 0.875 _diffrn_reflns_theta_full 28.37 _diffrn_measured_fraction_theta_full 0.875 _refine_diff_density_max 0.657 _refine_diff_density_min -0.421 _refine_diff_density_rms 0.084 # Attachment '7.cif' data_ruzw1h _database_code_depnum_ccdc_archive 'CCDC 692374' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35 H30 N2 O8 P2 Ru3 S' _chemical_formula_weight 1003.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 20.304(9) _cell_length_b 9.910(5) _cell_length_c 20.779(9) _cell_angle_alpha 90.00 _cell_angle_beta 110.97(5) _cell_angle_gamma 90.00 _cell_volume 3904(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 999 _cell_measurement_theta_min 2.03 _cell_measurement_theta_max 28.42 _exptl_crystal_description prismatic _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.708 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1984 _exptl_absorpt_coefficient_mu 1.331 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.789 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details 'SADABS,Sheldrick, ver 2.03' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER AXS SMART 1000' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22882 _diffrn_reflns_av_R_equivalents 0.0687 _diffrn_reflns_av_sigmaI/netI 0.1123 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 28.42 _reflns_number_total 8397 _reflns_number_gt 5080 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8397 _refine_ls_number_parameters 466 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0757 _refine_ls_R_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.0912 _refine_ls_wR_factor_gt 0.0778 _refine_ls_goodness_of_fit_ref 1.159 _refine_ls_restrained_S_all 1.159 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.04412(2) 0.97583(4) 0.80178(2) 0.04004(11) Uani 1 1 d . . . Ru2 Ru -0.00872(2) 0.95866(4) 0.65724(2) 0.04146(11) Uani 1 1 d . . . Ru3 Ru 0.11474(2) 1.10408(4) 0.72421(3) 0.04765(13) Uani 1 1 d . . . S1 S 0.09928(7) 0.86885(15) 0.73268(7) 0.0459(3) Uani 1 1 d . . . P1 P -0.00698(7) 0.77274(14) 0.81605(7) 0.0396(3) Uani 1 1 d . . . P2 P -0.07882(7) 0.78335(14) 0.66515(7) 0.0405(3) Uani 1 1 d . . . O1 O 0.1527(3) 1.0969(6) 0.5956(3) 0.105(2) Uani 1 1 d . . . O2 O 0.1101(3) 1.4072(5) 0.7259(3) 0.0986(18) Uani 1 1 d . . . O3 O -0.1351(3) 1.1162(5) 0.5656(3) 0.0918(17) Uani 1 1 d . . . O4 O 0.0215(3) 0.8520(5) 0.5321(2) 0.0833(15) Uani 1 1 d . . . O5 O 0.1756(3) 0.9776(6) 0.9318(2) 0.0907(16) Uani 1 1 d . . . O6 O -0.0428(3) 1.1476(5) 0.8629(3) 0.0829(15) Uani 1 1 d . . . O7 O -0.0262(2) 1.2320(4) 0.7195(2) 0.0650(11) Uani 1 1 d . . . N1 N -0.0478(3) 0.6972(5) 0.7404(2) 0.0440(11) Uani 1 1 d . . . N2 N 0.2658(3) 1.1105(6) 0.8392(3) 0.0792(18) Uani 1 1 d . . . C1 C 0.1387(3) 1.0990(7) 0.6436(4) 0.0696(19) Uani 1 1 d . . . C2 C 0.1130(4) 1.2939(7) 0.7254(4) 0.077(2) Uani 1 1 d . . . C3 C -0.0876(3) 1.0591(6) 0.6010(3) 0.0556(15) Uani 1 1 d . . . C4 C 0.0101(4) 0.8939(7) 0.5788(3) 0.0641(18) Uani 1 1 d . . . C5 C 0.1248(3) 0.9762(6) 0.8832(3) 0.0542(15) Uani 1 1 d . . . C6 C -0.0096(3) 1.0828(6) 0.8402(3) 0.0544(15) Uani 1 1 d . . . C7 C 0.0085(3) 1.1314(6) 0.7229(3) 0.0445(13) Uani 1 1 d . . . C8 C 0.2119(3) 1.1033(6) 0.7977(4) 0.0611(17) Uani 1 1 d . . . C9 C 0.3339(4) 1.1220(9) 0.8934(4) 0.095(2) Uani 1 1 d . . . H9A H 0.3697 1.1323 0.8730 0.113 Uiso 1 1 calc R . . H9B H 0.3438 1.0395 0.9203 0.113 Uiso 1 1 calc R . . C10 C 0.3377(5) 1.2375(10) 0.9394(5) 0.123(3) Uani 1 1 d . . . H10A H 0.3838 1.2413 0.9744 0.185 Uiso 1 1 calc R . . H10B H 0.3030 1.2267 0.9605 0.185 Uiso 1 1 calc R . . H10C H 0.3287 1.3195 0.9131 0.185 Uiso 1 1 calc R . . C11 C 0.0491(3) 0.6333(6) 0.8650(3) 0.0484(13) Uani 1 1 d . . . C12 C 0.0264(4) 0.5447(6) 0.9022(3) 0.0674(19) Uani 1 1 d . . . H12 H -0.0165 0.5597 0.9077 0.081 Uiso 1 1 calc R . . C13 C 0.0657(5) 0.4331(8) 0.9320(4) 0.098(3) Uani 1 1 d . . . H13 H 0.0477 0.3700 0.9545 0.118 Uiso 1 1 calc R . . C14 C 0.1315(4) 0.4146(7) 0.9285(4) 0.083(2) Uani 1 1 d . . . H14 H 0.1593 0.3419 0.9506 0.100 Uiso 1 1 calc R . . C15 C 0.1562(4) 0.5067(8) 0.8911(4) 0.090(3) Uani 1 1 d . . . H15 H 0.1996 0.4936 0.8865 0.108 Uiso 1 1 calc R . . C16 C 0.1154(4) 0.6166(7) 0.8613(4) 0.081(2) Uani 1 1 d . . . H16 H 0.1325 0.6804 0.8385 0.097 Uiso 1 1 calc R . . C17 C -0.0728(3) 0.7849(5) 0.8582(3) 0.0431(12) Uani 1 1 d . . . C18 C -0.0517(3) 0.8463(6) 0.9221(3) 0.0592(16) Uani 1 1 d . . . H18 H -0.0055 0.8763 0.9429 0.071 Uiso 1 1 calc R . . C19 C -0.0993(4) 0.8632(6) 0.9551(3) 0.0682(19) Uani 1 1 d . . . H19 H -0.0846 0.9048 0.9980 0.082 Uiso 1 1 calc R . . C20 C -0.1669(4) 0.8204(8) 0.9263(4) 0.078(2) Uani 1 1 d . . . H20 H -0.1983 0.8333 0.9492 0.094 Uiso 1 1 calc R . . C21 C -0.1894(4) 0.7570(7) 0.8622(4) 0.075(2) Uani 1 1 d . . . H21 H -0.2355 0.7258 0.8422 0.091 Uiso 1 1 calc R . . C22 C -0.1411(3) 0.7411(6) 0.8286(3) 0.0558(15) Uani 1 1 d . . . H22 H -0.1557 0.7003 0.7854 0.067 Uiso 1 1 calc R . . C23 C -0.1699(3) 0.8227(5) 0.6573(3) 0.0425(12) Uani 1 1 d . . . C24 C -0.1794(3) 0.9429(6) 0.6874(3) 0.0560(15) Uani 1 1 d . . . H24 H -0.1430 1.0057 0.7024 0.067 Uiso 1 1 calc R . . C25 C -0.2437(3) 0.9687(7) 0.6951(3) 0.0648(17) Uani 1 1 d . . . H25 H -0.2500 1.0490 0.7152 0.078 Uiso 1 1 calc R . . C26 C -0.2965(4) 0.8790(7) 0.6737(3) 0.0669(18) Uani 1 1 d . . . H26 H -0.3386 0.8970 0.6802 0.080 Uiso 1 1 calc R . . C27 C -0.2892(3) 0.7588(7) 0.6416(4) 0.0686(18) Uani 1 1 d . . . H27 H -0.3263 0.6979 0.6253 0.082 Uiso 1 1 calc R . . C28 C -0.2250(3) 0.7336(6) 0.6352(3) 0.0643(17) Uani 1 1 d . . . H28 H -0.2189 0.6530 0.6151 0.077 Uiso 1 1 calc R . . C29 C -0.0865(3) 0.6489(6) 0.6029(3) 0.0485(13) Uani 1 1 d . . . C30 C -0.1337(4) 0.6670(7) 0.5363(3) 0.081(2) Uani 1 1 d . . . H30 H -0.1627 0.7427 0.5252 0.097 Uiso 1 1 calc R . . C31 C -0.1375(5) 0.5710(9) 0.4861(4) 0.113(4) Uani 1 1 d . . . H31 H -0.1690 0.5821 0.4411 0.135 Uiso 1 1 calc R . . C32 C -0.0937(5) 0.4583(8) 0.5037(4) 0.094(3) Uani 1 1 d . . . H32 H -0.0946 0.3945 0.4706 0.113 Uiso 1 1 calc R . . C33 C -0.0496(4) 0.4429(7) 0.5701(4) 0.081(2) Uani 1 1 d . . . H33 H -0.0218 0.3659 0.5824 0.097 Uiso 1 1 calc R . . C34 C -0.0452(3) 0.5367(6) 0.6189(3) 0.0605(16) Uani 1 1 d . . . H34 H -0.0137 0.5243 0.6638 0.073 Uiso 1 1 calc R . . C1S C -0.1667(6) 1.3848(11) 0.6998(7) 0.173(6) Uani 1 1 d . . . H1S1 H -0.2043 1.4479 0.6938 0.259 Uiso 1 1 calc R . . H1S2 H -0.1795 1.2986 0.7129 0.259 Uiso 1 1 calc R . . H1S3 H -0.1583 1.3758 0.6574 0.259 Uiso 1 1 calc R . . O1S O -0.1084(3) 1.4291(5) 0.7489(3) 0.0894(17) Uani 1 1 d . . . H1S H -0.0737 1.3966 0.7432 0.134 Uiso 1 1 calc R . . H1N H -0.060(3) 0.626(5) 0.736(3) 0.041(17) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0433(2) 0.0366(2) 0.0422(3) -0.00001(17) 0.0177(2) -0.00014(17) Ru2 0.0448(2) 0.0396(3) 0.0411(3) 0.00430(18) 0.0167(2) 0.00042(19) Ru3 0.0438(3) 0.0435(3) 0.0571(3) 0.0068(2) 0.0199(2) -0.00280(19) S1 0.0463(8) 0.0445(8) 0.0483(9) 0.0036(6) 0.0189(7) 0.0051(6) P1 0.0389(7) 0.0405(8) 0.0365(8) 0.0030(6) 0.0100(6) 0.0000(6) P2 0.0452(8) 0.0358(8) 0.0401(8) 0.0014(6) 0.0147(7) 0.0012(6) O1 0.112(5) 0.138(6) 0.088(4) 0.014(3) 0.063(4) -0.009(4) O2 0.081(4) 0.052(3) 0.153(5) 0.013(3) 0.030(4) -0.007(3) O3 0.069(3) 0.079(4) 0.101(4) 0.036(3) -0.001(3) 0.006(3) O4 0.103(4) 0.100(4) 0.052(3) 0.002(3) 0.035(3) 0.008(3) O5 0.067(3) 0.130(5) 0.057(3) -0.001(3) 0.002(3) -0.014(3) O6 0.115(4) 0.068(3) 0.092(4) -0.006(3) 0.068(3) 0.022(3) O7 0.069(3) 0.046(3) 0.083(3) 0.006(2) 0.031(3) 0.005(2) N1 0.060(3) 0.033(3) 0.034(3) -0.0038(19) 0.011(2) -0.007(2) N2 0.044(3) 0.107(5) 0.075(4) -0.010(3) 0.008(3) -0.017(3) C1 0.052(4) 0.089(6) 0.072(5) 0.014(4) 0.028(4) -0.004(3) C2 0.070(5) 0.053(4) 0.108(6) 0.001(4) 0.034(4) -0.032(4) C3 0.057(4) 0.058(4) 0.045(3) 0.009(3) 0.010(3) 0.000(3) C4 0.063(4) 0.083(5) 0.047(4) 0.012(3) 0.020(3) -0.008(3) C5 0.044(3) 0.064(4) 0.058(4) -0.010(3) 0.023(3) -0.011(3) C6 0.066(4) 0.054(4) 0.051(4) -0.002(3) 0.031(3) -0.010(3) C7 0.041(3) 0.042(3) 0.054(4) 0.004(2) 0.020(3) -0.002(2) C8 0.060(4) 0.052(4) 0.082(5) -0.011(3) 0.038(4) -0.005(3) C9 0.076(6) 0.101(7) 0.098(7) 0.006(5) 0.020(5) 0.016(5) C10 0.097(7) 0.127(9) 0.130(9) -0.032(7) 0.021(6) -0.002(6) C11 0.049(3) 0.048(3) 0.049(3) -0.005(3) 0.017(3) -0.006(3) C12 0.062(4) 0.050(4) 0.084(5) 0.031(3) 0.020(4) 0.000(3) C13 0.114(7) 0.055(5) 0.124(7) 0.032(5) 0.041(6) -0.001(5) C14 0.080(5) 0.058(5) 0.107(6) 0.024(4) 0.026(5) 0.030(4) C15 0.080(5) 0.099(6) 0.099(6) 0.044(5) 0.041(5) 0.044(5) C16 0.064(5) 0.084(6) 0.099(6) 0.035(4) 0.036(4) 0.003(4) C17 0.044(3) 0.034(3) 0.054(3) 0.005(2) 0.020(3) -0.002(2) C18 0.060(4) 0.074(5) 0.045(4) 0.004(3) 0.020(3) -0.006(3) C19 0.101(6) 0.053(4) 0.068(5) 0.014(3) 0.052(4) 0.006(4) C20 0.084(5) 0.103(6) 0.077(5) 0.020(4) 0.066(5) 0.021(4) C21 0.067(5) 0.087(5) 0.087(5) 0.021(4) 0.046(4) 0.006(4) C22 0.061(4) 0.067(4) 0.039(3) 0.012(3) 0.017(3) 0.006(3) C23 0.047(3) 0.030(3) 0.057(4) 0.007(2) 0.025(3) -0.004(2) C24 0.040(3) 0.056(4) 0.071(4) 0.003(3) 0.019(3) 0.005(3) C25 0.060(4) 0.055(4) 0.078(5) 0.004(3) 0.023(4) 0.019(3) C26 0.053(4) 0.080(5) 0.065(5) 0.017(4) 0.018(4) 0.007(4) C27 0.045(4) 0.059(4) 0.091(5) 0.008(4) 0.011(4) -0.014(3) C28 0.058(4) 0.046(4) 0.084(5) 0.007(3) 0.019(4) 0.003(3) C29 0.052(3) 0.049(3) 0.052(4) -0.006(3) 0.027(3) 0.000(3) C30 0.109(6) 0.059(4) 0.048(4) -0.013(3) -0.004(4) 0.017(4) C31 0.172(10) 0.095(6) 0.041(4) -0.023(4) 0.002(5) 0.030(6) C32 0.113(7) 0.088(6) 0.069(5) -0.035(4) 0.018(5) 0.010(5) C33 0.102(6) 0.046(4) 0.088(6) -0.021(4) 0.028(5) 0.015(4) C34 0.067(4) 0.067(4) 0.048(4) -0.004(3) 0.021(3) 0.021(3) C1S 0.144(11) 0.111(10) 0.294(19) 0.016(10) 0.116(13) 0.014(8) O1S 0.083(4) 0.054(3) 0.146(5) -0.009(3) 0.058(4) -0.009(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C6 1.891(6) . ? Ru1 C5 1.887(7) . ? Ru1 C7 2.176(6) . ? Ru1 P1 2.3314(17) . ? Ru1 S1 2.3644(16) . ? Ru1 Ru2 2.8095(16) . ? Ru1 Ru3 2.8150(12) . ? Ru2 C3 1.893(6) . ? Ru2 C4 1.914(7) . ? Ru2 C7 2.138(6) . ? Ru2 P2 2.2888(16) . ? Ru2 S1 2.366(2) . ? Ru2 Ru3 2.7929(15) . ? Ru3 C2 1.881(7) . ? Ru3 C1 1.906(7) . ? Ru3 C8 2.017(7) . ? Ru3 C7 2.165(5) . ? Ru3 S1 2.3671(19) . ? P1 N1 1.670(5) . ? P1 C17 1.846(5) . ? P1 C11 1.847(6) . ? P2 N1 1.692(5) . ? P2 C29 1.825(6) . ? P2 C23 1.840(5) . ? O1 C1 1.130(7) . ? O2 C2 1.125(7) . ? O3 C3 1.133(7) . ? O4 C4 1.152(7) . ? O5 C5 1.157(7) . ? O6 C6 1.147(7) . ? O7 C7 1.209(6) . ? N2 C8 1.127(8) . ? N2 C9 1.442(9) . ? C9 C10 1.475(10) . ? C11 C12 1.356(7) . ? C11 C16 1.383(8) . ? C12 C13 1.373(9) . ? C13 C14 1.376(10) . ? C14 C15 1.402(9) . ? C15 C16 1.373(9) . ? C17 C22 1.372(8) . ? C17 C18 1.382(7) . ? C18 C19 1.380(8) . ? C19 C20 1.355(10) . ? C20 C21 1.393(10) . ? C21 C22 1.402(8) . ? C23 C28 1.367(8) . ? C23 C24 1.391(7) . ? C24 C25 1.395(7) . ? C25 C26 1.340(9) . ? C26 C27 1.398(9) . ? C27 C28 1.380(8) . ? C29 C34 1.361(8) . ? C29 C30 1.383(8) . ? C30 C31 1.394(9) . ? C31 C32 1.393(11) . ? C32 C33 1.358(9) . ? C33 C34 1.354(8) . ? C1S O1S 1.331(12) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 Ru1 C5 93.8(3) . . ? C6 Ru1 C7 80.5(2) . . ? C5 Ru1 C7 128.4(2) . . ? C6 Ru1 P1 94.59(18) . . ? C5 Ru1 P1 99.82(18) . . ? C7 Ru1 P1 131.61(15) . . ? C6 Ru1 S1 168.00(19) . . ? C5 Ru1 S1 95.62(18) . . ? C7 Ru1 S1 87.84(15) . . ? P1 Ru1 S1 91.10(6) . . ? C6 Ru1 Ru2 115.37(19) . . ? C5 Ru1 Ru2 146.67(17) . . ? C7 Ru1 Ru2 48.78(15) . . ? P1 Ru1 Ru2 93.82(4) . . ? S1 Ru1 Ru2 53.59(5) . . ? C6 Ru1 Ru3 118.55(17) . . ? C5 Ru1 Ru3 93.23(17) . . ? C7 Ru1 Ru3 49.40(13) . . ? P1 Ru1 Ru3 143.49(4) . . ? S1 Ru1 Ru3 53.54(5) . . ? Ru2 Ru1 Ru3 59.55(3) . . ? C3 Ru2 C4 91.9(3) . . ? C3 Ru2 C7 83.2(2) . . ? C4 Ru2 C7 140.8(2) . . ? C3 Ru2 P2 91.91(19) . . ? C4 Ru2 P2 97.2(2) . . ? C7 Ru2 P2 121.70(14) . . ? C3 Ru2 S1 170.3(2) . . ? C4 Ru2 S1 91.1(2) . . ? C7 Ru2 S1 88.70(16) . . ? P2 Ru2 S1 96.87(6) . . ? C3 Ru2 Ru3 116.5(2) . . ? C4 Ru2 Ru3 100.4(2) . . ? C7 Ru2 Ru3 49.95(14) . . ? P2 Ru2 Ru3 145.72(4) . . ? S1 Ru2 Ru3 53.86(5) . . ? C3 Ru2 Ru1 122.92(19) . . ? C4 Ru2 Ru1 144.6(2) . . ? C7 Ru2 Ru1 49.96(15) . . ? P2 Ru2 Ru1 88.77(5) . . ? S1 Ru2 Ru1 53.54(5) . . ? Ru3 Ru2 Ru1 60.33(4) . . ? C2 Ru3 C1 92.9(3) . . ? C2 Ru3 C8 90.6(3) . . ? C1 Ru3 C8 100.2(3) . . ? C2 Ru3 C7 81.5(3) . . ? C1 Ru3 C7 124.0(3) . . ? C8 Ru3 C7 135.2(2) . . ? C2 Ru3 S1 168.5(2) . . ? C1 Ru3 S1 97.0(2) . . ? C8 Ru3 S1 93.44(18) . . ? C7 Ru3 S1 88.04(15) . . ? C2 Ru3 Ru2 120.3(2) . . ? C1 Ru3 Ru2 90.8(2) . . ? C8 Ru3 Ru2 146.68(18) . . ? C7 Ru3 Ru2 49.12(15) . . ? S1 Ru3 Ru2 53.81(4) . . ? C2 Ru3 Ru1 115.3(2) . . ? C1 Ru3 Ru1 146.5(2) . . ? C8 Ru3 Ru1 97.20(18) . . ? C7 Ru3 Ru1 49.75(14) . . ? S1 Ru3 Ru1 53.45(4) . . ? Ru2 Ru3 Ru1 60.13(4) . . ? Ru1 S1 Ru3 73.02(5) . . ? Ru1 S1 Ru2 72.87(5) . . ? Ru3 S1 Ru2 72.33(5) . . ? N1 P1 C17 106.1(3) . . ? N1 P1 C11 100.5(3) . . ? C17 P1 C11 101.3(2) . . ? N1 P1 Ru1 111.13(18) . . ? C17 P1 Ru1 115.78(17) . . ? C11 P1 Ru1 120.05(19) . . ? N1 P2 C29 101.3(3) . . ? N1 P2 C23 102.7(2) . . ? C29 P2 C23 105.3(2) . . ? N1 P2 Ru2 114.43(19) . . ? C29 P2 Ru2 113.62(18) . . ? C23 P2 Ru2 117.67(17) . . ? P1 N1 P2 122.6(3) . . ? C8 N2 C9 178.3(8) . . ? O1 C1 Ru3 179.5(7) . . ? O2 C2 Ru3 178.1(6) . . ? O3 C3 Ru2 177.7(7) . . ? O4 C4 Ru2 178.4(6) . . ? O5 C5 Ru1 177.7(5) . . ? O6 C6 Ru1 179.2(6) . . ? O7 C7 Ru2 131.7(4) . . ? O7 C7 Ru3 131.4(4) . . ? Ru2 C7 Ru3 80.93(19) . . ? O7 C7 Ru1 131.1(4) . . ? Ru2 C7 Ru1 81.3(2) . . ? Ru3 C7 Ru1 80.85(19) . . ? N2 C8 Ru3 176.1(6) . . ? N2 C9 C10 112.4(7) . . ? C12 C11 C16 119.3(6) . . ? C12 C11 P1 122.0(5) . . ? C16 C11 P1 118.7(4) . . ? C11 C12 C13 121.1(7) . . ? C12 C13 C14 120.1(7) . . ? C13 C14 C15 119.3(6) . . ? C16 C15 C14 119.2(7) . . ? C15 C16 C11 120.8(6) . . ? C22 C17 C18 119.1(5) . . ? C22 C17 P1 123.6(4) . . ? C18 C17 P1 117.2(4) . . ? C19 C18 C17 119.9(6) . . ? C20 C19 C18 121.5(7) . . ? C19 C20 C21 119.8(6) . . ? C20 C21 C22 118.6(7) . . ? C17 C22 C21 121.1(6) . . ? C28 C23 C24 118.4(5) . . ? C28 C23 P2 124.6(4) . . ? C24 C23 P2 115.9(4) . . ? C25 C24 C23 119.6(6) . . ? C26 C25 C24 120.7(6) . . ? C25 C26 C27 121.0(6) . . ? C28 C27 C26 117.7(6) . . ? C23 C28 C27 122.5(6) . . ? C34 C29 C30 119.8(6) . . ? C34 C29 P2 122.3(5) . . ? C30 C29 P2 117.8(5) . . ? C29 C30 C31 119.5(7) . . ? C30 C31 C32 119.4(7) . . ? C33 C32 C31 119.0(6) . . ? C34 C33 C32 121.8(7) . . ? C33 C34 C29 120.4(6) . . ? _diffrn_measured_fraction_theta_max 0.855 _diffrn_reflns_theta_full 28.42 _diffrn_measured_fraction_theta_full 0.855 _refine_diff_density_max 0.516 _refine_diff_density_min -0.949 _refine_diff_density_rms 0.129