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 'Javier A. Cabeza' _publ_contact_author_address ; Quimica Organica e Inorganica Universidad de Oviedo-CSIC Facultad de Quimica Oviedo 33071 SPAIN ; _publ_contact_author_email JAC@FQ.UNIOVI.ES _publ_section_title ; Triruthenium and triosmium carbonyl clusters containing chiral bidentate NHC-thiolate ligands derived from levamisole ; loop_ _publ_author_name 'Javier Cabeza' 'I.da Silva' 'I.del Rio' 'M. Gabriela Sanchez-Vega' data_ids201_(5) _database_code_depnum_ccdc_archive 'CCDC 605755' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H16 N2 O9 Ru3 S' _chemical_formula_sum 'C21 H16 N2 O9 Ru3 S' _chemical_formula_weight 775.63 _chemical_compound_source ; Synthesis. Crystallization from a hexane solution of the complex at low temperature ; _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' _cell_length_a 9.2786(3) _cell_length_b 16.3421(4) _cell_length_c 34.6797(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5258.5(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description blocks _exptl_crystal_colour red _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.125 _exptl_crystal_size_min 0.125 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.959 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3008 _exptl_absorpt_coefficient_mu 14.978 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details ; Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56 Cubic fit to sin(theta)/lambda - 24 parameters ; _exptl_absorpt_correction_T_min 0.157 _exptl_absorpt_correction_T_max 0.161 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_method CCD _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17912 _diffrn_reflns_av_R_equivalents 0.073 _diffrn_reflns_av_sigmaI/netI 0.0567 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 68.30 _reflns_number_total 9639 _reflns_number_gt 8101 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'DIRDIF-96 (Beurskens et al., 1996)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'EUCLID (Spek, 1982)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.039(8) _refine_ls_number_reflns 9639 _refine_ls_number_parameters 657 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0485 _refine_ls_R_factor_gt 0.0352 _refine_ls_wR_factor_ref 0.0725 _refine_ls_wR_factor_gt 0.0670 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _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 C1 C 0.1695(6) -0.3786(4) -0.30732(18) 0.0490(16) Uani 1 1 d . . . C2 C 0.2022(8) -0.2590(4) -0.26315(18) 0.0592(19) Uani 1 1 d . . . H2A H 0.1812 -0.2009 -0.2648 0.071 Uiso 1 1 calc R . . H2B H 0.3058 -0.2654 -0.2609 0.071 Uiso 1 1 calc R . . C3 C 0.1301(8) -0.2942(4) -0.22752(19) 0.0606(18) Uani 1 1 d . . . H3A H 0.0266 -0.2920 -0.2313 0.073 Uiso 1 1 calc R . . H3B H 0.1528 -0.2590 -0.2058 0.073 Uiso 1 1 calc R . . C4 C 0.0948(8) -0.2493(4) -0.3298(2) 0.074(2) Uani 1 1 d . . . H4A H 0.1700 -0.2173 -0.3420 0.088 Uiso 1 1 calc R . . H4B H 0.0192 -0.2129 -0.3209 0.088 Uiso 1 1 calc R . . C5 C 0.0357(7) -0.3149(4) -0.3569(2) 0.0578(19) Uani 1 1 d . . . H5 H 0.0644 -0.3033 -0.3835 0.069 Uiso 1 1 calc R . . C6 C -0.1254(7) -0.3228(4) -0.35421(18) 0.0514(16) Uani 1 1 d . . . C7 C -0.2123(7) -0.2805(5) -0.3795(2) 0.064(2) Uani 1 1 d . . . H7 H -0.1699 -0.2484 -0.3986 0.077 Uiso 1 1 calc R . . C8 C -0.3605(9) -0.2844(5) -0.3773(2) 0.081(2) Uani 1 1 d . . . H8 H -0.4174 -0.2550 -0.3945 0.097 Uiso 1 1 calc R . . C9 C -0.4232(9) -0.3322(5) -0.3494(3) 0.083(3) Uani 1 1 d . . . H9 H -0.5230 -0.3360 -0.3478 0.100 Uiso 1 1 calc R . . C10 C -0.3378(9) -0.3746(5) -0.3239(2) 0.076(2) Uani 1 1 d . . . H10 H -0.3804 -0.4055 -0.3044 0.091 Uiso 1 1 calc R . . C11 C -0.1913(8) -0.3717(4) -0.3267(2) 0.065(2) Uani 1 1 d . . . H11 H -0.1350 -0.4029 -0.3101 0.078 Uiso 1 1 calc R . . C12 C 0.0985(8) -0.4632(4) -0.36505(19) 0.073(2) Uani 1 1 d . . . H12A H 0.1885 -0.4921 -0.3642 0.109 Uiso 1 1 calc R . . H12B H 0.0755 -0.4499 -0.3913 0.109 Uiso 1 1 calc R . . H12C H 0.0238 -0.4970 -0.3544 0.109 Uiso 1 1 calc R . . C13 C 0.2464(7) -0.1687(4) -0.03765(17) 0.0513(16) Uani 1 1 d . . . C14 C 0.3457(8) -0.0283(5) -0.09356(18) 0.068(2) Uani 1 1 d . . . H14A H 0.2858 -0.0478 -0.1146 0.082 Uiso 1 1 calc R . . H14B H 0.4127 0.0114 -0.1041 0.082 Uiso 1 1 calc R . . C15 C 0.4315(8) -0.1008(4) -0.0771(2) 0.067(2) Uani 1 1 d . . . H15A H 0.5016 -0.1188 -0.0960 0.081 Uiso 1 1 calc R . . H15B H 0.4836 -0.0829 -0.0544 0.081 Uiso 1 1 calc R . . C16 C 0.3454(9) -0.2455(4) -0.0877(2) 0.070(2) Uani 1 1 d . . . H16A H 0.4329 -0.2753 -0.0817 0.084 Uiso 1 1 calc R . . H16B H 0.3403 -0.2370 -0.1154 0.084 Uiso 1 1 calc R . . C17 C 0.2128(8) -0.2910(4) -0.0731(2) 0.064(2) Uani 1 1 d . . . H17 H 0.2376 -0.3476 -0.0666 0.077 Uiso 1 1 calc R . . C18 C 0.0851(9) -0.2889(4) -0.10003(19) 0.065(2) Uani 1 1 d . . . C19 C 0.0391(9) -0.3597(5) -0.1177(2) 0.073(2) Uani 1 1 d . . . H19 H 0.0856 -0.4088 -0.1124 0.087 Uiso 1 1 calc R . . C20 C -0.0747(10) -0.3589(7) -0.1432(2) 0.084(3) Uani 1 1 d . . . H20 H -0.1058 -0.4073 -0.1546 0.100 Uiso 1 1 calc R . . C21 C -0.1417(10) -0.2870(7) -0.1516(2) 0.088(3) Uani 1 1 d . . . H21 H -0.2170 -0.2863 -0.1693 0.106 Uiso 1 1 calc R . . C22 C -0.0993(11) -0.2161(6) -0.1344(3) 0.099(3) Uani 1 1 d . . . H22 H -0.1463 -0.1673 -0.1401 0.119 Uiso 1 1 calc R . . C23 C 0.0147(11) -0.2169(6) -0.1083(3) 0.096(3) Uani 1 1 d . . . H23 H 0.0434 -0.1686 -0.0964 0.115 Uiso 1 1 calc R . . C24 C 0.0708(8) -0.2738(4) -0.0122(2) 0.078(2) Uani 1 1 d . . . H24A H 0.1112 -0.3137 0.0050 0.117 Uiso 1 1 calc R . . H24B H -0.0046 -0.2985 -0.0271 0.117 Uiso 1 1 calc R . . H24C H 0.0320 -0.2291 0.0025 0.117 Uiso 1 1 calc R . . C101 C 0.0957(8) -0.5362(4) -0.27418(19) 0.0586(17) Uani 1 1 d . . . C102 C 0.3525(7) -0.5197(4) -0.31133(19) 0.0503(16) Uani 1 1 d . . . C201 C 0.5393(8) -0.5726(4) -0.2515(2) 0.0560(17) Uani 1 1 d . . . C202 C 0.5015(9) -0.6147(4) -0.1747(2) 0.068(2) Uani 1 1 d . . . C203 C 0.2992(8) -0.6744(5) -0.2362(2) 0.0635(19) Uani 1 1 d . . . C204 C 0.2130(9) -0.5613(4) -0.1821(2) 0.067(2) Uani 1 1 d . . . C301 C 0.4370(8) -0.4279(4) -0.1559(2) 0.067(2) Uani 1 1 d . . . C302 C 0.4622(7) -0.2911(4) -0.20245(19) 0.0549(17) Uani 1 1 d . . . C303 C 0.6350(9) -0.4252(4) -0.2169(2) 0.0653(19) Uani 1 1 d . . . C401 C -0.0050(8) -0.0813(5) -0.0122(2) 0.0659(19) Uani 1 1 d . . . C402 C 0.1913(7) -0.1283(4) 0.04125(19) 0.0558(17) Uani 1 1 d . . . C501 C 0.2105(8) 0.0313(4) 0.0749(2) 0.065(2) Uani 1 1 d . . . C502 C 0.1490(8) 0.1905(5) 0.0548(2) 0.0614(19) Uani 1 1 d . . . C503 C -0.0746(9) 0.0563(5) 0.0510(2) 0.077(2) Uani 1 1 d . . . C504 C 0.0300(7) 0.1260(4) -0.0153(2) 0.0550(18) Uani 1 1 d . . . C601 C 0.3463(7) 0.1817(5) -0.0185(2) 0.0602(19) Uani 1 1 d . . . C602 C 0.5625(8) 0.0597(4) -0.0321(2) 0.072(2) Uani 1 1 d . . . C603 C 0.4646(8) 0.0983(5) 0.0415(3) 0.077(2) Uani 1 1 d . . . N1 N 0.1102(6) -0.3885(3) -0.34268(15) 0.0545(14) Uani 1 1 d . . . N2 N 0.1524(6) -0.2994(3) -0.29807(15) 0.0545(14) Uani 1 1 d . . . N3 N 0.1822(6) -0.2436(3) -0.03771(15) 0.0570(15) Uani 1 1 d . . . N4 N 0.3400(6) -0.1680(3) -0.06707(15) 0.0539(14) Uani 1 1 d . . . O101 O -0.0005(6) -0.5790(4) -0.27485(17) 0.0959(18) Uani 1 1 d . . . O102 O 0.4083(5) -0.5502(3) -0.33702(13) 0.0752(15) Uani 1 1 d . . . O201 O 0.6344(5) -0.5749(3) -0.27197(15) 0.0731(14) Uani 1 1 d . . . O202 O 0.5780(7) -0.6380(4) -0.15116(17) 0.101(2) Uani 1 1 d . . . O203 O 0.2496(7) -0.7322(3) -0.24878(17) 0.0945(18) Uani 1 1 d . . . O204 O 0.1165(7) -0.5607(3) -0.16194(18) 0.101(2) Uani 1 1 d . . . O301 O 0.4361(7) -0.4360(3) -0.12357(14) 0.0929(18) Uani 1 1 d . . . O302 O 0.4855(6) -0.2262(3) -0.19294(15) 0.0817(17) Uani 1 1 d . . . O303 O 0.7558(6) -0.4359(4) -0.22192(17) 0.100(2) Uani 1 1 d . . . O401 O -0.1288(6) -0.0897(4) -0.0164(2) 0.108(2) Uani 1 1 d . . . O402 O 0.1933(6) -0.1673(3) 0.06848(14) 0.0884(18) Uani 1 1 d . . . O501 O 0.2608(7) 0.0041(4) 0.10256(16) 0.0959(19) Uani 1 1 d . . . O502 O 0.1695(6) 0.2517(3) 0.06919(17) 0.0924(18) Uani 1 1 d . . . O503 O -0.1849(7) 0.0420(5) 0.0612(2) 0.133(3) Uani 1 1 d . . . O504 O -0.0224(6) 0.1551(4) -0.04094(15) 0.0818(17) Uani 1 1 d . . . O601 O 0.3220(6) 0.2484(3) -0.02634(16) 0.0781(15) Uani 1 1 d . . . O602 O 0.6700(6) 0.0594(4) -0.0479(2) 0.113(2) Uani 1 1 d . . . O603 O 0.5181(7) 0.1157(5) 0.06973(19) 0.121(3) Uani 1 1 d . . . Ru1 Ru 0.25584(5) -0.46670(3) -0.271195(13) 0.04175(12) Uani 1 1 d . . . Ru2 Ru 0.38053(6) -0.57575(3) -0.215333(14) 0.05074(13) Uani 1 1 d . . . Ru3 Ru 0.43430(5) -0.40557(3) -0.210002(14) 0.04642(13) Uani 1 1 d . . . Ru4 Ru 0.19073(5) -0.06714(3) -0.004576(13) 0.04569(13) Uani 1 1 d . . . Ru5 Ru 0.11536(5) 0.08401(3) 0.032540(13) 0.04908(13) Uani 1 1 d . . . Ru6 Ru 0.38121(5) 0.07057(3) -0.006510(14) 0.05255(14) Uani 1 1 d . . . S1 S 0.17786(17) -0.39806(10) -0.21466(5) 0.0501(4) Uani 1 1 d . . . S2 S 0.23163(19) 0.02220(10) -0.05806(5) 0.0543(4) Uani 1 1 d . . . H100 H 0.420(5) -0.403(3) -0.2570(13) 0.043(15) Uiso 1 1 d . . . H200 H 0.368(6) -0.037(4) 0.0039(16) 0.069(19) 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 C1 0.038(4) 0.056(4) 0.053(4) 0.006(3) 0.003(3) 0.004(3) C2 0.066(5) 0.050(4) 0.061(5) 0.000(3) -0.010(4) 0.007(4) C3 0.063(4) 0.062(4) 0.057(4) -0.006(3) -0.001(4) 0.013(4) C4 0.069(5) 0.062(5) 0.090(6) 0.035(4) -0.028(4) -0.016(4) C5 0.050(4) 0.067(5) 0.056(4) 0.010(4) -0.006(3) 0.003(4) C6 0.049(4) 0.059(4) 0.047(4) 0.001(3) -0.001(3) 0.000(4) C7 0.056(5) 0.073(5) 0.063(5) 0.013(4) -0.009(4) 0.003(4) C8 0.061(5) 0.105(7) 0.076(6) 0.007(5) -0.014(4) 0.024(5) C9 0.049(5) 0.103(7) 0.097(7) -0.036(6) 0.013(5) 0.001(5) C10 0.068(6) 0.084(6) 0.076(6) 0.002(4) 0.012(4) -0.010(5) C11 0.060(5) 0.072(5) 0.062(5) 0.016(4) 0.002(4) -0.001(4) C12 0.080(5) 0.081(5) 0.057(4) -0.021(4) -0.003(4) 0.007(5) C13 0.050(4) 0.058(4) 0.046(4) 0.004(3) -0.007(3) 0.009(4) C14 0.082(5) 0.072(5) 0.050(4) -0.001(4) 0.024(4) -0.001(4) C15 0.069(5) 0.066(5) 0.066(5) -0.003(4) 0.022(4) 0.010(4) C16 0.082(6) 0.065(5) 0.063(5) -0.014(4) -0.008(4) 0.015(4) C17 0.073(5) 0.046(4) 0.075(5) -0.007(4) -0.003(4) 0.012(4) C18 0.089(6) 0.051(4) 0.057(4) -0.006(4) -0.010(4) -0.004(4) C19 0.078(6) 0.074(6) 0.066(5) -0.013(4) 0.016(4) -0.010(5) C20 0.081(6) 0.119(8) 0.051(5) -0.012(5) 0.013(4) -0.041(6) C21 0.086(7) 0.116(8) 0.062(5) 0.005(6) -0.011(5) -0.035(6) C22 0.111(8) 0.097(7) 0.088(7) 0.028(5) -0.036(6) -0.001(6) C23 0.115(8) 0.065(6) 0.107(7) -0.005(5) -0.038(6) -0.004(6) C24 0.078(5) 0.071(5) 0.085(6) -0.001(4) -0.001(5) -0.026(4) C101 0.057(4) 0.063(5) 0.056(4) -0.004(4) 0.001(3) -0.004(4) C102 0.043(4) 0.057(4) 0.051(4) -0.002(3) -0.002(3) 0.009(3) C201 0.064(5) 0.039(4) 0.066(5) -0.001(4) -0.015(4) 0.001(4) C202 0.075(5) 0.057(5) 0.073(5) 0.002(4) -0.014(4) 0.008(4) C203 0.066(5) 0.067(5) 0.058(5) 0.008(4) 0.002(4) 0.012(4) C204 0.091(6) 0.039(4) 0.072(5) 0.010(4) -0.001(4) -0.007(4) C301 0.083(5) 0.055(5) 0.064(5) -0.015(4) -0.008(4) -0.008(4) C302 0.061(4) 0.049(4) 0.054(4) 0.007(3) -0.009(3) -0.005(4) C303 0.070(5) 0.055(4) 0.071(5) -0.012(4) -0.021(4) 0.001(4) C401 0.061(5) 0.056(5) 0.080(5) 0.004(4) -0.001(4) 0.000(4) C402 0.055(4) 0.060(5) 0.053(4) 0.002(3) 0.001(3) 0.001(4) C501 0.066(5) 0.056(5) 0.074(5) -0.009(4) 0.007(4) 0.017(4) C502 0.057(5) 0.060(5) 0.068(5) 0.002(4) 0.014(4) 0.010(4) C503 0.067(5) 0.093(6) 0.072(5) 0.028(4) 0.009(4) 0.021(5) C504 0.049(4) 0.052(4) 0.064(5) -0.006(3) 0.002(4) 0.010(3) C601 0.051(4) 0.073(5) 0.057(4) -0.006(4) 0.007(3) -0.010(4) C602 0.056(5) 0.057(5) 0.102(6) -0.006(4) 0.019(4) -0.009(4) C603 0.048(4) 0.086(6) 0.099(7) -0.011(5) -0.013(4) -0.004(4) N1 0.048(3) 0.070(4) 0.046(3) 0.007(3) -0.012(3) 0.006(3) N2 0.061(4) 0.047(3) 0.056(3) 0.008(3) -0.011(3) 0.004(3) N3 0.065(4) 0.044(3) 0.063(4) -0.006(3) -0.006(3) -0.009(3) N4 0.060(4) 0.049(3) 0.052(3) -0.006(3) 0.010(3) 0.001(3) O101 0.071(3) 0.087(4) 0.130(5) -0.002(4) -0.009(3) -0.038(3) O102 0.078(4) 0.097(4) 0.051(3) -0.016(3) 0.010(3) 0.019(3) O201 0.060(3) 0.072(3) 0.087(4) -0.013(3) 0.011(3) 0.006(3) O202 0.110(5) 0.093(4) 0.099(4) 0.027(4) -0.047(4) 0.002(4) O203 0.109(5) 0.068(4) 0.106(4) -0.019(3) -0.006(4) -0.025(4) O204 0.114(5) 0.076(4) 0.114(5) 0.013(4) 0.054(4) -0.005(4) O301 0.143(5) 0.096(4) 0.040(3) 0.007(3) -0.010(3) 0.008(4) O302 0.115(5) 0.039(3) 0.090(4) -0.002(3) -0.020(3) -0.012(3) O303 0.048(3) 0.126(5) 0.125(5) -0.052(4) -0.017(3) 0.009(3) O401 0.050(3) 0.113(5) 0.162(6) 0.008(4) -0.022(4) -0.011(3) O402 0.116(5) 0.098(4) 0.051(3) 0.025(3) -0.009(3) -0.020(4) O501 0.120(5) 0.103(5) 0.065(4) 0.012(3) -0.025(3) 0.032(4) O502 0.100(4) 0.069(4) 0.109(5) -0.027(3) 0.009(4) 0.001(3) O503 0.063(4) 0.168(7) 0.169(7) 0.072(6) 0.051(4) 0.016(4) O504 0.082(4) 0.107(4) 0.057(3) 0.011(3) -0.012(3) 0.028(3) O601 0.086(4) 0.052(3) 0.096(4) 0.002(3) 0.003(3) -0.003(3) O602 0.061(3) 0.108(5) 0.171(6) -0.001(4) 0.058(4) -0.009(4) O603 0.094(5) 0.166(7) 0.102(5) -0.040(5) -0.041(4) -0.004(4) Ru1 0.0400(3) 0.0445(3) 0.0408(2) -0.0007(2) -0.0007(2) 0.0005(2) Ru2 0.0598(3) 0.0410(3) 0.0514(3) 0.0031(2) -0.0052(2) 0.0005(3) Ru3 0.0527(3) 0.0422(3) 0.0444(3) -0.0017(2) -0.0067(2) -0.0002(2) Ru4 0.0443(3) 0.0483(3) 0.0445(3) 0.0011(2) 0.0018(2) -0.0006(2) Ru5 0.0467(3) 0.0541(3) 0.0464(3) 0.0023(2) 0.0032(2) 0.0092(3) Ru6 0.0415(3) 0.0555(3) 0.0606(3) -0.0030(3) 0.0029(2) -0.0022(3) S1 0.0516(9) 0.0506(9) 0.0479(9) -0.0004(7) 0.0052(7) 0.0026(8) S2 0.0618(11) 0.0537(10) 0.0472(9) 0.0020(7) 0.0035(8) 0.0029(9) _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 C1 N2 1.344(8) . ? C1 N1 1.354(8) . ? C1 Ru1 2.069(6) . ? C2 N2 1.454(8) . ? C2 C3 1.518(9) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 S1 1.810(7) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 N2 1.471(7) . ? C4 C5 1.529(9) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 N1 1.471(8) . ? C5 C6 1.503(9) . ? C5 H5 0.9800 . ? C6 C7 1.379(9) . ? C6 C11 1.385(9) . ? C7 C8 1.379(10) . ? C7 H7 0.9300 . ? C8 C9 1.372(11) . ? C8 H8 0.9300 . ? C9 C10 1.375(11) . ? C9 H9 0.9300 . ? C10 C11 1.364(10) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C12 N1 1.450(8) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 N4 1.340(8) . ? C13 N3 1.360(8) . ? C13 Ru4 2.083(6) . ? C14 C15 1.536(10) . ? C14 S2 1.822(7) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 N4 1.432(8) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 N4 1.456(8) . ? C16 C17 1.524(10) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 N3 1.479(8) . ? C17 C18 1.510(10) . ? C17 H17 0.9800 . ? C18 C23 1.376(11) . ? C18 C19 1.377(10) . ? C19 C20 1.377(11) . ? C19 H19 0.9300 . ? C20 C21 1.361(12) . ? C20 H20 0.9300 . ? C21 C22 1.360(12) . ? C21 H21 0.9300 . ? C22 C23 1.393(11) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 N3 1.448(8) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C101 O101 1.134(7) . ? C101 Ru1 1.873(7) . ? C102 O102 1.145(7) . ? C102 Ru1 1.868(7) . ? C201 O201 1.133(7) . ? C201 Ru2 1.935(8) . ? C202 O202 1.148(8) . ? C202 Ru2 1.909(8) . ? C203 O203 1.138(8) . ? C203 Ru2 1.921(8) . ? C204 O204 1.136(8) . ? C204 Ru2 1.950(9) . ? C301 O301 1.130(8) . ? C301 Ru3 1.911(8) . ? C302 O302 1.132(7) . ? C302 Ru3 1.906(7) . ? C303 O303 1.148(8) . ? C303 Ru3 1.905(8) . ? C401 O401 1.166(8) . ? C401 Ru4 1.850(8) . ? C402 O402 1.140(7) . ? C402 Ru4 1.877(7) . ? C501 O501 1.155(8) . ? C501 Ru5 1.919(8) . ? C502 O502 1.134(8) . ? C502 Ru5 1.929(8) . ? C503 O503 1.107(9) . ? C503 Ru5 1.930(9) . ? C504 O504 1.121(7) . ? C504 Ru5 1.961(8) . ? C601 O601 1.147(8) . ? C601 Ru6 1.890(8) . ? C602 O602 1.139(8) . ? C602 Ru6 1.910(8) . ? C603 O603 1.134(8) . ? C603 Ru6 1.891(9) . ? Ru1 S1 2.3719(16) . ? Ru1 Ru3 2.8712(6) . ? Ru1 Ru2 2.8754(6) . ? Ru1 H100 1.91(5) . ? Ru2 Ru3 2.8317(7) . ? Ru3 S1 2.3880(17) . ? Ru3 H100 1.64(5) . ? Ru4 S2 2.3908(17) . ? Ru4 Ru6 2.8623(7) . ? Ru4 Ru5 2.8718(7) . ? Ru4 H200 1.74(6) . ? Ru5 Ru6 2.8225(7) . ? Ru6 S2 2.3974(18) . ? Ru6 H200 1.80(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 N2 C1 N1 106.4(5) . . ? N2 C1 Ru1 124.8(5) . . ? N1 C1 Ru1 128.6(5) . . ? N2 C2 C3 111.5(6) . . ? N2 C2 H2A 109.3 . . ? C3 C2 H2A 109.3 . . ? N2 C2 H2B 109.3 . . ? C3 C2 H2B 109.3 . . ? H2A C2 H2B 108.0 . . ? C2 C3 S1 116.6(5) . . ? C2 C3 H3A 108.1 . . ? S1 C3 H3A 108.1 . . ? C2 C3 H3B 108.1 . . ? S1 C3 H3B 108.1 . . ? H3A C3 H3B 107.3 . . ? N2 C4 C5 101.5(5) . . ? N2 C4 H4A 111.5 . . ? C5 C4 H4A 111.5 . . ? N2 C4 H4B 111.5 . . ? C5 C4 H4B 111.5 . . ? H4A C4 H4B 109.3 . . ? N1 C5 C6 112.1(6) . . ? N1 C5 C4 101.5(5) . . ? C6 C5 C4 112.3(6) . . ? N1 C5 H5 110.2 . . ? C6 C5 H5 110.2 . . ? C4 C5 H5 110.2 . . ? C7 C6 C11 118.0(7) . . ? C7 C6 C5 119.9(6) . . ? C11 C6 C5 122.0(6) . . ? C6 C7 C8 121.6(7) . . ? C6 C7 H7 119.2 . . ? C8 C7 H7 119.2 . . ? C9 C8 C7 119.3(8) . . ? C9 C8 H8 120.4 . . ? C7 C8 H8 120.4 . . ? C8 C9 C10 119.8(7) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? C11 C10 C9 120.6(8) . . ? C11 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? C10 C11 C6 120.7(7) . . ? C10 C11 H11 119.7 . . ? C6 C11 H11 119.7 . . ? N1 C12 H12A 109.5 . . ? N1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N4 C13 N3 106.9(5) . . ? N4 C13 Ru4 125.0(5) . . ? N3 C13 Ru4 127.5(5) . . ? C15 C14 S2 113.5(5) . . ? C15 C14 H14A 108.9 . . ? S2 C14 H14A 108.9 . . ? C15 C14 H14B 108.9 . . ? S2 C14 H14B 108.9 . . ? H14A C14 H14B 107.7 . . ? N4 C15 C14 112.0(6) . . ? N4 C15 H15A 109.2 . . ? C14 C15 H15A 109.2 . . ? N4 C15 H15B 109.2 . . ? C14 C15 H15B 109.2 . . ? H15A C15 H15B 107.9 . . ? N4 C16 C17 103.5(6) . . ? N4 C16 H16A 111.1 . . ? C17 C16 H16A 111.1 . . ? N4 C16 H16B 111.1 . . ? C17 C16 H16B 111.1 . . ? H16A C16 H16B 109.0 . . ? N3 C17 C18 110.5(6) . . ? N3 C17 C16 100.1(6) . . ? C18 C17 C16 114.6(6) . . ? N3 C17 H17 110.4 . . ? C18 C17 H17 110.4 . . ? C16 C17 H17 110.4 . . ? C23 C18 C19 118.5(8) . . ? C23 C18 C17 121.4(7) . . ? C19 C18 C17 120.0(7) . . ? C20 C19 C18 121.0(8) . . ? C20 C19 H19 119.5 . . ? C18 C19 H19 119.5 . . ? C21 C20 C19 119.7(9) . . ? C21 C20 H20 120.1 . . ? C19 C20 H20 120.1 . . ? C22 C21 C20 120.6(9) . . ? C22 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C21 C22 C23 119.7(9) . . ? C21 C22 H22 120.1 . . ? C23 C22 H22 120.1 . . ? C18 C23 C22 120.3(8) . . ? C18 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? N3 C24 H24A 109.5 . . ? N3 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? N3 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? O101 C101 Ru1 177.9(7) . . ? O102 C102 Ru1 177.0(6) . . ? O201 C201 Ru2 176.2(6) . . ? O202 C202 Ru2 177.7(8) . . ? O203 C203 Ru2 179.1(7) . . ? O204 C204 Ru2 173.4(6) . . ? O301 C301 Ru3 175.6(7) . . ? O302 C302 Ru3 170.3(6) . . ? O303 C303 Ru3 178.2(7) . . ? O401 C401 Ru4 179.0(8) . . ? O402 C402 Ru4 178.0(7) . . ? O501 C501 Ru5 173.9(6) . . ? O502 C502 Ru5 177.5(7) . . ? O503 C503 Ru5 178.3(8) . . ? O504 C504 Ru5 174.6(6) . . ? O601 C601 Ru6 178.2(7) . . ? O602 C602 Ru6 174.9(7) . . ? O603 C603 Ru6 178.0(8) . . ? C1 N1 C12 127.9(6) . . ? C1 N1 C5 113.4(5) . . ? C12 N1 C5 118.3(5) . . ? C1 N2 C2 126.8(5) . . ? C1 N2 C4 113.6(6) . . ? C2 N2 C4 119.0(5) . . ? C13 N3 C24 128.2(6) . . ? C13 N3 C17 112.9(6) . . ? C24 N3 C17 117.8(6) . . ? C13 N4 C15 125.1(5) . . ? C13 N4 C16 112.9(6) . . ? C15 N4 C16 121.9(6) . . ? C102 Ru1 C101 93.4(3) . . ? C102 Ru1 C1 93.3(3) . . ? C101 Ru1 C1 94.6(3) . . ? C102 Ru1 S1 168.9(2) . . ? C101 Ru1 S1 95.2(2) . . ? C1 Ru1 S1 93.07(19) . . ? C102 Ru1 Ru3 115.78(19) . . ? C101 Ru1 Ru3 135.2(2) . . ? C1 Ru1 Ru3 115.40(19) . . ? S1 Ru1 Ru3 53.16(4) . . ? C102 Ru1 Ru2 91.23(19) . . ? C101 Ru1 Ru2 88.9(2) . . ? C1 Ru1 Ru2 174.10(19) . . ? S1 Ru1 Ru2 81.89(4) . . ? Ru3 Ru1 Ru2 59.044(17) . . ? C102 Ru1 H100 93.3(14) . . ? C101 Ru1 H100 167.8(14) . . ? C1 Ru1 H100 95.1(14) . . ? S1 Ru1 H100 77.0(14) . . ? Ru3 Ru1 H100 32.9(14) . . ? Ru2 Ru1 H100 80.8(14) . . ? C202 Ru2 C203 103.3(3) . . ? C202 Ru2 C201 92.2(3) . . ? C203 Ru2 C201 94.5(3) . . ? C202 Ru2 C204 94.2(3) . . ? C203 Ru2 C204 90.6(3) . . ? C201 Ru2 C204 170.7(3) . . ? C202 Ru2 Ru3 100.1(2) . . ? C203 Ru2 Ru3 156.6(2) . . ? C201 Ru2 Ru3 83.20(19) . . ? C204 Ru2 Ru3 89.0(2) . . ? C202 Ru2 Ru1 160.0(2) . . ? C203 Ru2 Ru1 96.2(2) . . ? C201 Ru2 Ru1 81.57(19) . . ? C204 Ru2 Ru1 90.1(2) . . ? Ru3 Ru2 Ru1 60.403(16) . . ? C303 Ru3 C302 92.9(3) . . ? C303 Ru3 C301 94.5(3) . . ? C302 Ru3 C301 92.9(3) . . ? C303 Ru3 S1 167.0(2) . . ? C302 Ru3 S1 95.4(2) . . ? C301 Ru3 S1 95.1(2) . . ? C303 Ru3 Ru2 89.9(2) . . ? C302 Ru3 Ru2 175.3(2) . . ? C301 Ru3 Ru2 83.1(2) . . ? S1 Ru3 Ru2 82.56(4) . . ? C303 Ru3 Ru1 114.3(2) . . ? C302 Ru3 Ru1 121.4(2) . . ? C301 Ru3 Ru1 131.8(2) . . ? S1 Ru3 Ru1 52.64(4) . . ? Ru2 Ru3 Ru1 60.553(16) . . ? C303 Ru3 H100 87.4(17) . . ? C302 Ru3 H100 97.3(17) . . ? C301 Ru3 H100 169.5(17) . . ? S1 Ru3 H100 81.5(17) . . ? Ru2 Ru3 H100 86.7(17) . . ? Ru1 Ru3 H100 39.2(17) . . ? C401 Ru4 C402 93.3(3) . . ? C401 Ru4 C13 93.7(3) . . ? C402 Ru4 C13 92.4(3) . . ? C401 Ru4 S2 97.0(2) . . ? C402 Ru4 S2 168.9(2) . . ? C13 Ru4 S2 91.15(18) . . ? C401 Ru4 Ru6 134.5(2) . . ? C402 Ru4 Ru6 115.9(2) . . ? C13 Ru4 Ru6 117.43(19) . . ? S2 Ru4 Ru6 53.39(4) . . ? C401 Ru4 Ru5 86.1(2) . . ? C402 Ru4 Ru5 94.5(2) . . ? C13 Ru4 Ru5 173.09(17) . . ? S2 Ru4 Ru5 82.02(4) . . ? Ru6 Ru4 Ru5 58.975(17) . . ? C401 Ru4 H200 170.5(19) . . ? C402 Ru4 H200 90.3(18) . . ? C13 Ru4 H200 94.9(19) . . ? S2 Ru4 H200 79.0(18) . . ? Ru6 Ru4 H200 36.7(19) . . ? Ru5 Ru4 H200 84.8(19) . . ? C501 Ru5 C502 91.4(3) . . ? C501 Ru5 C503 93.5(3) . . ? C502 Ru5 C503 103.1(3) . . ? C501 Ru5 C504 172.0(3) . . ? C502 Ru5 C504 95.1(3) . . ? C503 Ru5 C504 89.6(3) . . ? C501 Ru5 Ru6 86.0(2) . . ? C502 Ru5 Ru6 96.9(2) . . ? C503 Ru5 Ru6 160.0(3) . . ? C504 Ru5 Ru6 88.56(19) . . ? C501 Ru5 Ru4 81.1(2) . . ? C502 Ru5 Ru4 156.3(2) . . ? C503 Ru5 Ru4 99.8(3) . . ? C504 Ru5 Ru4 91.17(18) . . ? Ru6 Ru5 Ru4 60.343(17) . . ? C601 Ru6 C603 91.9(3) . . ? C601 Ru6 C602 97.9(3) . . ? C603 Ru6 C602 94.1(3) . . ? C601 Ru6 S2 93.1(2) . . ? C603 Ru6 S2 166.5(2) . . ? C602 Ru6 S2 97.6(2) . . ? C601 Ru6 Ru5 83.2(2) . . ? C603 Ru6 Ru5 85.2(2) . . ? C602 Ru6 Ru5 178.7(2) . . ? S2 Ru6 Ru5 82.97(4) . . ? C601 Ru6 Ru4 130.9(2) . . ? C603 Ru6 Ru4 114.9(3) . . ? C602 Ru6 Ru4 118.8(2) . . ? S2 Ru6 Ru4 53.18(4) . . ? Ru5 Ru6 Ru4 60.681(18) . . ? C601 Ru6 H200 166.1(18) . . ? C603 Ru6 H200 94.9(18) . . ? C602 Ru6 H200 93.7(18) . . ? S2 Ru6 H200 77.7(18) . . ? Ru5 Ru6 H200 85.3(18) . . ? Ru4 Ru6 H200 35.3(18) . . ? C3 S1 Ru1 108.3(2) . . ? C3 S1 Ru3 108.0(2) . . ? Ru1 S1 Ru3 74.20(5) . . ? C14 S2 Ru4 109.9(2) . . ? C14 S2 Ru6 108.5(3) . . ? Ru4 S2 Ru6 73.42(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 C2 C3 S1 68.3(7) . . . . ? N2 C4 C5 N1 -17.7(7) . . . . ? N2 C4 C5 C6 102.2(6) . . . . ? N1 C5 C6 C7 -152.2(6) . . . . ? C4 C5 C6 C7 94.2(7) . . . . ? N1 C5 C6 C11 28.0(9) . . . . ? C4 C5 C6 C11 -85.6(8) . . . . ? C11 C6 C7 C8 1.6(11) . . . . ? C5 C6 C7 C8 -178.2(7) . . . . ? C6 C7 C8 C9 -0.6(12) . . . . ? C7 C8 C9 C10 0.8(13) . . . . ? C8 C9 C10 C11 -2.2(13) . . . . ? C9 C10 C11 C6 3.3(13) . . . . ? C7 C6 C11 C10 -3.0(11) . . . . ? C5 C6 C11 C10 176.8(7) . . . . ? S2 C14 C15 N4 68.6(7) . . . . ? N4 C16 C17 N3 -17.8(7) . . . . ? N4 C16 C17 C18 100.5(7) . . . . ? N3 C17 C18 C23 46.6(10) . . . . ? C16 C17 C18 C23 -65.6(10) . . . . ? N3 C17 C18 C19 -135.2(7) . . . . ? C16 C17 C18 C19 112.6(8) . . . . ? C23 C18 C19 C20 0.0(12) . . . . ? C17 C18 C19 C20 -178.2(7) . . . . ? C18 C19 C20 C21 1.1(12) . . . . ? C19 C20 C21 C22 -1.5(13) . . . . ? C20 C21 C22 C23 0.8(14) . . . . ? C19 C18 C23 C22 -0.8(13) . . . . ? C17 C18 C23 C22 177.5(8) . . . . ? C21 C22 C23 C18 0.4(14) . . . . ? N2 C1 N1 C12 -178.7(6) . . . . ? Ru1 C1 N1 C12 -3.3(10) . . . . ? N2 C1 N1 C5 -6.2(7) . . . . ? Ru1 C1 N1 C5 169.2(4) . . . . ? C6 C5 N1 C1 -104.2(6) . . . . ? C4 C5 N1 C1 15.8(7) . . . . ? C6 C5 N1 C12 69.0(8) . . . . ? C4 C5 N1 C12 -170.9(6) . . . . ? N1 C1 N2 C2 -178.3(6) . . . . ? Ru1 C1 N2 C2 6.1(9) . . . . ? N1 C1 N2 C4 -7.2(7) . . . . ? Ru1 C1 N2 C4 177.2(5) . . . . ? C3 C2 N2 C1 -63.0(9) . . . . ? C3 C2 N2 C4 126.3(6) . . . . ? C5 C4 N2 C1 16.4(8) . . . . ? C5 C4 N2 C2 -171.7(6) . . . . ? N4 C13 N3 C24 -178.5(6) . . . . ? Ru4 C13 N3 C24 -7.3(9) . . . . ? N4 C13 N3 C17 -11.4(7) . . . . ? Ru4 C13 N3 C17 159.8(5) . . . . ? C18 C17 N3 C13 -102.6(7) . . . . ? C16 C17 N3 C13 18.7(7) . . . . ? C18 C17 N3 C24 66.0(8) . . . . ? C16 C17 N3 C24 -172.8(6) . . . . ? N3 C13 N4 C15 -179.4(6) . . . . ? Ru4 C13 N4 C15 9.2(9) . . . . ? N3 C13 N4 C16 -1.9(7) . . . . ? Ru4 C13 N4 C16 -173.3(5) . . . . ? C14 C15 N4 C13 -69.8(8) . . . . ? C14 C15 N4 C16 113.0(7) . . . . ? C17 C16 N4 C13 13.4(8) . . . . ? C17 C16 N4 C15 -169.0(6) . . . . ? N2 C1 Ru1 C102 -142.3(6) . . . . ? N1 C1 Ru1 C102 43.1(6) . . . . ? N2 C1 Ru1 C101 124.0(6) . . . . ? N1 C1 Ru1 C101 -50.6(6) . . . . ? N2 C1 Ru1 S1 28.6(5) . . . . ? N1 C1 Ru1 S1 -146.0(5) . . . . ? N2 C1 Ru1 Ru3 -21.7(6) . . . . ? N1 C1 Ru1 Ru3 163.7(5) . . . . ? C102 Ru1 Ru2 C202 105.7(7) . . . . ? C101 Ru1 Ru2 C202 -161.0(7) . . . . ? S1 Ru1 Ru2 C202 -65.6(7) . . . . ? Ru3 Ru1 Ru2 C202 -14.0(7) . . . . ? C102 Ru1 Ru2 C203 -60.9(3) . . . . ? C101 Ru1 Ru2 C203 32.4(3) . . . . ? S1 Ru1 Ru2 C203 127.8(2) . . . . ? Ru3 Ru1 Ru2 C203 179.4(2) . . . . ? C102 Ru1 Ru2 C201 32.7(3) . . . . ? C101 Ru1 Ru2 C201 126.0(3) . . . . ? S1 Ru1 Ru2 C201 -138.6(2) . . . . ? Ru3 Ru1 Ru2 C201 -86.94(19) . . . . ? C102 Ru1 Ru2 C204 -151.6(3) . . . . ? C101 Ru1 Ru2 C204 -58.2(3) . . . . ? S1 Ru1 Ru2 C204 37.2(2) . . . . ? Ru3 Ru1 Ru2 C204 88.8(2) . . . . ? C102 Ru1 Ru2 Ru3 119.6(2) . . . . ? C101 Ru1 Ru2 Ru3 -147.0(2) . . . . ? S1 Ru1 Ru2 Ru3 -51.63(4) . . . . ? C202 Ru2 Ru3 C303 56.9(3) . . . . ? C203 Ru2 Ru3 C303 -119.7(6) . . . . ? C201 Ru2 Ru3 C303 -34.2(3) . . . . ? C204 Ru2 Ru3 C303 151.0(3) . . . . ? Ru1 Ru2 Ru3 C303 -118.3(2) . . . . ? C202 Ru2 Ru3 C301 -37.7(3) . . . . ? C203 Ru2 Ru3 C301 145.8(6) . . . . ? C201 Ru2 Ru3 C301 -128.7(3) . . . . ? C204 Ru2 Ru3 C301 56.4(3) . . . . ? Ru1 Ru2 Ru3 C301 147.1(2) . . . . ? C202 Ru2 Ru3 S1 -133.8(2) . . . . ? C203 Ru2 Ru3 S1 49.6(5) . . . . ? C201 Ru2 Ru3 S1 135.17(19) . . . . ? C204 Ru2 Ru3 S1 -39.7(2) . . . . ? Ru1 Ru2 Ru3 S1 51.03(4) . . . . ? C202 Ru2 Ru3 Ru1 175.2(2) . . . . ? C203 Ru2 Ru3 Ru1 -1.4(5) . . . . ? C201 Ru2 Ru3 Ru1 84.14(19) . . . . ? C204 Ru2 Ru3 Ru1 -90.7(2) . . . . ? C102 Ru1 Ru3 C303 0.3(3) . . . . ? C101 Ru1 Ru3 C303 125.6(4) . . . . ? C1 Ru1 Ru3 C303 -107.2(3) . . . . ? S1 Ru1 Ru3 C303 179.2(2) . . . . ? Ru2 Ru1 Ru3 C303 75.1(2) . . . . ? C102 Ru1 Ru3 C302 110.2(3) . . . . ? C101 Ru1 Ru3 C302 -124.5(4) . . . . ? C1 Ru1 Ru3 C302 2.8(3) . . . . ? S1 Ru1 Ru3 C302 -70.9(2) . . . . ? Ru2 Ru1 Ru3 C302 -175.0(2) . . . . ? C102 Ru1 Ru3 C301 -121.1(4) . . . . ? C101 Ru1 Ru3 C301 4.3(4) . . . . ? C1 Ru1 Ru3 C301 131.5(4) . . . . ? S1 Ru1 Ru3 C301 57.8(3) . . . . ? Ru2 Ru1 Ru3 C301 -46.3(3) . . . . ? C102 Ru1 Ru3 S1 -178.9(2) . . . . ? C101 Ru1 Ru3 S1 -53.6(3) . . . . ? C1 Ru1 Ru3 S1 73.64(19) . . . . ? Ru2 Ru1 Ru3 S1 -104.11(5) . . . . ? C102 Ru1 Ru3 Ru2 -74.8(2) . . . . ? C101 Ru1 Ru3 Ru2 50.5(3) . . . . ? C1 Ru1 Ru3 Ru2 177.76(19) . . . . ? S1 Ru1 Ru3 Ru2 104.11(5) . . . . ? N4 C13 Ru4 C401 127.0(6) . . . . ? N3 C13 Ru4 C401 -42.7(6) . . . . ? N4 C13 Ru4 C402 -139.6(5) . . . . ? N3 C13 Ru4 C402 50.8(6) . . . . ? N4 C13 Ru4 S2 29.9(5) . . . . ? N3 C13 Ru4 S2 -139.7(5) . . . . ? N4 C13 Ru4 Ru6 -18.7(6) . . . . ? N3 C13 Ru4 Ru6 171.7(5) . . . . ? C401 Ru4 Ru5 C501 120.1(3) . . . . ? C402 Ru4 Ru5 C501 27.1(3) . . . . ? S2 Ru4 Ru5 C501 -142.3(2) . . . . ? Ru6 Ru4 Ru5 C501 -90.5(2) . . . . ? C401 Ru4 Ru5 C502 -167.2(6) . . . . ? C402 Ru4 Ru5 C502 99.8(6) . . . . ? S2 Ru4 Ru5 C502 -69.6(5) . . . . ? Ru6 Ru4 Ru5 C502 -17.8(5) . . . . ? C401 Ru4 Ru5 C503 28.1(3) . . . . ? C402 Ru4 Ru5 C503 -64.9(3) . . . . ? S2 Ru4 Ru5 C503 125.7(2) . . . . ? Ru6 Ru4 Ru5 C503 177.5(2) . . . . ? C401 Ru4 Ru5 C504 -61.7(3) . . . . ? C402 Ru4 Ru5 C504 -154.7(3) . . . . ? S2 Ru4 Ru5 C504 35.9(2) . . . . ? Ru6 Ru4 Ru5 C504 87.7(2) . . . . ? C401 Ru4 Ru5 Ru6 -149.4(2) . . . . ? C402 Ru4 Ru5 Ru6 117.6(2) . . . . ? S2 Ru4 Ru5 Ru6 -51.81(4) . . . . ? C501 Ru5 Ru6 C601 -132.6(3) . . . . ? C502 Ru5 Ru6 C601 -41.7(3) . . . . ? C503 Ru5 Ru6 C601 138.3(7) . . . . ? C504 Ru5 Ru6 C601 53.2(3) . . . . ? Ru4 Ru5 Ru6 C601 145.4(2) . . . . ? C501 Ru5 Ru6 C603 -40.1(3) . . . . ? C502 Ru5 Ru6 C603 50.8(3) . . . . ? C503 Ru5 Ru6 C603 -129.2(7) . . . . ? C504 Ru5 Ru6 C603 145.8(3) . . . . ? Ru4 Ru5 Ru6 C603 -122.1(3) . . . . ? C501 Ru5 Ru6 S2 133.5(2) . . . . ? C502 Ru5 Ru6 S2 -135.7(2) . . . . ? C503 Ru5 Ru6 S2 44.3(6) . . . . ? C504 Ru5 Ru6 S2 -40.7(2) . . . . ? Ru4 Ru5 Ru6 S2 51.45(4) . . . . ? C501 Ru5 Ru6 Ru4 82.0(2) . . . . ? C502 Ru5 Ru6 Ru4 172.9(2) . . . . ? C503 Ru5 Ru6 Ru4 -7.2(6) . . . . ? C504 Ru5 Ru6 Ru4 -92.2(2) . . . . ? C401 Ru4 Ru6 C601 -2.8(4) . . . . ? C402 Ru4 Ru6 C601 -127.3(4) . . . . ? C13 Ru4 Ru6 C601 125.0(3) . . . . ? S2 Ru4 Ru6 C601 56.0(3) . . . . ? Ru5 Ru4 Ru6 C601 -48.2(3) . . . . ? C401 Ru4 Ru6 C603 113.9(4) . . . . ? C402 Ru4 Ru6 C603 -10.6(3) . . . . ? C13 Ru4 Ru6 C603 -118.2(3) . . . . ? S2 Ru4 Ru6 C603 172.7(3) . . . . ? Ru5 Ru4 Ru6 C603 68.5(3) . . . . ? C401 Ru4 Ru6 C602 -135.9(4) . . . . ? C402 Ru4 Ru6 C602 99.6(4) . . . . ? C13 Ru4 Ru6 C602 -8.1(3) . . . . ? S2 Ru4 Ru6 C602 -77.2(3) . . . . ? Ru5 Ru4 Ru6 C602 178.7(3) . . . . ? C401 Ru4 Ru6 S2 -58.8(3) . . . . ? C402 Ru4 Ru6 S2 176.7(2) . . . . ? C13 Ru4 Ru6 S2 69.06(19) . . . . ? Ru5 Ru4 Ru6 S2 -104.18(5) . . . . ? C401 Ru4 Ru6 Ru5 45.4(3) . . . . ? C402 Ru4 Ru6 Ru5 -79.1(2) . . . . ? C13 Ru4 Ru6 Ru5 173.24(18) . . . . ? S2 Ru4 Ru6 Ru5 104.18(5) . . . . ? C2 C3 S1 Ru1 -25.0(6) . . . . ? C2 C3 S1 Ru3 53.8(5) . . . . ? C102 Ru1 S1 C3 109.1(11) . . . . ? C101 Ru1 S1 C3 -110.6(3) . . . . ? C1 Ru1 S1 C3 -15.6(3) . . . . ? Ru3 Ru1 S1 C3 104.1(3) . . . . ? Ru2 Ru1 S1 C3 161.3(3) . . . . ? C102 Ru1 S1 Ru3 5.0(11) . . . . ? C101 Ru1 S1 Ru3 145.3(2) . . . . ? C1 Ru1 S1 Ru3 -119.77(18) . . . . ? Ru2 Ru1 S1 Ru3 57.15(3) . . . . ? C303 Ru3 S1 C3 -107.9(10) . . . . ? C302 Ru3 S1 C3 21.3(3) . . . . ? C301 Ru3 S1 C3 114.7(3) . . . . ? Ru2 Ru3 S1 C3 -163.0(2) . . . . ? Ru1 Ru3 S1 C3 -104.6(2) . . . . ? C303 Ru3 S1 Ru1 -3.3(10) . . . . ? C302 Ru3 S1 Ru1 125.9(2) . . . . ? C301 Ru3 S1 Ru1 -140.7(2) . . . . ? Ru2 Ru3 S1 Ru1 -58.40(3) . . . . ? C15 C14 S2 Ru4 -19.6(6) . . . . ? C15 C14 S2 Ru6 58.9(6) . . . . ? C401 Ru4 S2 C14 -113.8(4) . . . . ? C402 Ru4 S2 C14 88.7(11) . . . . ? C13 Ru4 S2 C14 -19.9(3) . . . . ? Ru6 Ru4 S2 C14 104.1(3) . . . . ? Ru5 Ru4 S2 C14 161.2(3) . . . . ? C401 Ru4 S2 Ru6 142.1(2) . . . . ? C402 Ru4 S2 Ru6 -15.5(11) . . . . ? C13 Ru4 S2 Ru6 -123.99(19) . . . . ? Ru5 Ru4 S2 Ru6 57.03(3) . . . . ? C601 Ru6 S2 C14 112.9(3) . . . . ? C603 Ru6 S2 C14 -135.5(11) . . . . ? C602 Ru6 S2 C14 14.5(3) . . . . ? Ru5 Ru6 S2 C14 -164.3(3) . . . . ? Ru4 Ru6 S2 C14 -105.9(3) . . . . ? C601 Ru6 S2 Ru4 -141.1(2) . . . . ? C603 Ru6 S2 Ru4 -29.6(11) . . . . ? C602 Ru6 S2 Ru4 120.5(2) . . . . ? Ru5 Ru6 S2 Ru4 -58.40(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 68.30 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.473 _refine_diff_density_min -0.877 _refine_diff_density_rms 0.179