# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_nb1 _database_code_depnum_ccdc_archive 'CCDC 907840' #TrackingRef 'nb1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C19 H34 B10 N2 Ru S2' _chemical_formula_sum 'C19 H34 B10 N2 Ru S2' _chemical_formula_weight 563.77 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.63006(16) _cell_length_b 13.44521(15) _cell_length_c 15.6629(2) _cell_angle_alpha 90.00 _cell_angle_beta 95.8996(11) _cell_angle_gamma 90.00 _cell_volume 2645.69(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 15593 _cell_measurement_theta_min 3.21 _cell_measurement_theta_max 29.74 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152 _exptl_absorpt_coefficient_mu 0.763 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.96 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details 'ABSPACK(CrysAlis, Oxford Diffraction)' _exptl_special_details ; The temperature of the crystal was controlled using the Oxford Cryosystem Cobra. The data collection nominally covered over a hemisphere of Reciprocal space, by a combination of five sets of exposures with different \f angles for the crystal; each 20 s exposure covered 1.0\% in \w. The crystal-to-detector distance was 5.5 cm. Crystal decay was found to be negligible by repeating the initial frames at the end of data collection and analyzing the duplicate reflections. Hydrogen atoms were added at calculated positions and refined using a riding model. Anisotropic displacement parameters were used for all non-H atoms; H-atoms were given isotropic displacement parameter equal to 1.2 (or 1.5 for methyl H-atoms) times the equivalent isotropic displacement parameter of the atom to which they are attached. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini R' _diffrn_measurement_method '\f & \w scans' _diffrn_detector_area_resol_mean 10.2833 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% nil _diffrn_reflns_number 24007 _diffrn_reflns_av_R_equivalents 0.0224 _diffrn_reflns_av_sigmaI/netI 0.0229 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.24 _diffrn_reflns_theta_max 29.81 _reflns_number_total 6762 _reflns_number_gt 6206 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1997)' _computing_publication_material 'SHELXTL (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^)+(0.0238P)^2^+1.4634P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6762 _refine_ls_number_parameters 312 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0276 _refine_ls_R_factor_gt 0.0238 _refine_ls_wR_factor_ref 0.0568 _refine_ls_wR_factor_gt 0.0553 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _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 0.222612(9) 0.588582(8) 0.125767(7) 0.01285(4) Uani 1 1 d . . . N1 N 0.17834(10) 0.73220(9) 0.07678(8) 0.0148(2) Uani 1 1 d . . . C2 C 0.11652(12) 0.74079(11) 0.00146(9) 0.0172(3) Uani 1 1 d . . . H2 H 0.0853 0.6822 -0.0240 0.021 Uiso 1 1 calc R . . C3 C 0.09632(13) 0.82977(11) -0.04037(10) 0.0188(3) Uani 1 1 d . . . H3 H 0.0520 0.8310 -0.0932 0.023 Uiso 1 1 calc R . . C4 C 0.14049(13) 0.91899(11) -0.00592(10) 0.0179(3) Uani 1 1 d . . . C5 C 0.20641(13) 0.90923(11) 0.07265(10) 0.0185(3) Uani 1 1 d . . . H5 H 0.2399 0.9661 0.0993 0.022 Uiso 1 1 calc R . . C6 C 0.22160(12) 0.81722(11) 0.11010(10) 0.0166(3) Uani 1 1 d . . . H6 H 0.2655 0.8132 0.1630 0.020 Uiso 1 1 calc R . . N7 N 0.12017(12) 1.00815(10) -0.04456(9) 0.0245(3) Uani 1 1 d . . . C8 C 0.05363(15) 1.01399(13) -0.12601(11) 0.0283(4) Uani 1 1 d . . . H8A H -0.0140 0.9799 -0.1209 0.042 Uiso 1 1 calc R . . H8B H 0.0902 0.9821 -0.1710 0.042 Uiso 1 1 calc R . . H8C H 0.0399 1.0839 -0.1410 0.042 Uiso 1 1 calc R . . C9 C 0.17204(15) 1.09905(12) -0.01265(13) 0.0285(4) Uani 1 1 d . . . H9A H 0.1745 1.1009 0.0501 0.043 Uiso 1 1 calc R . . H9B H 0.1320 1.1566 -0.0371 0.043 Uiso 1 1 calc R . . H9C H 0.2447 1.1011 -0.0294 0.043 Uiso 1 1 calc R . . C10 C 0.38075(12) 0.53784(11) 0.17556(10) 0.0191(3) Uani 1 1 d . . . H10 H 0.4088 0.5574 0.2352 0.023 Uiso 1 1 calc R . . C11 C 0.31359(13) 0.45285(11) 0.16431(10) 0.0200(3) Uani 1 1 d . . . H11 H 0.2959 0.4148 0.2159 0.024 Uiso 1 1 calc R . . C12 C 0.25545(13) 0.43434(11) 0.08401(11) 0.0210(3) Uani 1 1 d . . . C13 C 0.26663(13) 0.50154(12) 0.01507(10) 0.0212(3) Uani 1 1 d . . . H13 H 0.2154 0.4974 -0.0379 0.025 Uiso 1 1 calc R . . C14 C 0.33372(13) 0.58454(11) 0.02710(10) 0.0201(3) Uani 1 1 d . . . H14 H 0.3284 0.6376 -0.0179 0.024 Uiso 1 1 calc R . . C15 C 0.39434(12) 0.60465(11) 0.10775(10) 0.0185(3) Uani 1 1 d . . . C16 C 0.46745(13) 0.69428(12) 0.11719(11) 0.0235(3) Uani 1 1 d . . . H16 H 0.4302 0.7509 0.0855 0.028 Uiso 1 1 calc R . . C17 C 0.49576(15) 0.72707(13) 0.21006(12) 0.0305(4) Uani 1 1 d . . . H17A H 0.4303 0.7368 0.2377 0.046 Uiso 1 1 calc R . . H17B H 0.5356 0.7897 0.2111 0.046 Uiso 1 1 calc R . . H17C H 0.5395 0.6758 0.2410 0.046 Uiso 1 1 calc R . . C18 C 0.56852(15) 0.67161(17) 0.07454(15) 0.0389(5) Uani 1 1 d . . . H18A H 0.5492 0.6529 0.0145 0.058 Uiso 1 1 calc R . . H18B H 0.6070 0.6166 0.1048 0.058 Uiso 1 1 calc R . . H18C H 0.6141 0.7308 0.0770 0.058 Uiso 1 1 calc R . . C19 C 0.18310(16) 0.34600(12) 0.07182(13) 0.0301(4) Uani 1 1 d . . . H19A H 0.2236 0.2883 0.0550 0.045 Uiso 1 1 calc R . . H19B H 0.1254 0.3604 0.0268 0.045 Uiso 1 1 calc R . . H19C H 0.1530 0.3315 0.1257 0.045 Uiso 1 1 calc R . . S20 S 0.20402(3) 0.64549(3) 0.26752(2) 0.01727(8) Uani 1 1 d . . . C21 C 0.06623(12) 0.63651(11) 0.28219(9) 0.0162(3) Uani 1 1 d . . . B22 B 0.01456(16) 0.51858(14) 0.29479(12) 0.0221(4) Uani 1 1 d . . . H22 H 0.0631 0.4487 0.2981 0.027 Uiso 1 1 calc R . . B23 B 0.02403(16) 0.60555(15) 0.37983(12) 0.0250(4) Uani 1 1 d . . . H23 H 0.0788 0.5929 0.4398 0.030 Uiso 1 1 calc R . . B24 B 0.00233(16) 0.72665(14) 0.33546(13) 0.0244(4) Uani 1 1 d . . . H24 H 0.0429 0.7936 0.3663 0.029 Uiso 1 1 calc R . . B25 B -0.12962(16) 0.73215(16) 0.28347(14) 0.0296(4) Uani 1 1 d . . . H25 H -0.1775 0.8024 0.2802 0.036 Uiso 1 1 calc R . . B26 B -0.10204(17) 0.66408(17) 0.38114(14) 0.0311(4) Uani 1 1 d . . . H26 H -0.1318 0.6898 0.4424 0.037 Uiso 1 1 calc R . . B27 B -0.09438(17) 0.53506(17) 0.35531(13) 0.0303(4) Uani 1 1 d . . . H27 H -0.1193 0.4757 0.3993 0.036 Uiso 1 1 calc R . . B28 B -0.18909(17) 0.61324(17) 0.29532(14) 0.0311(4) Uani 1 1 d . . . H28 H -0.2766 0.6053 0.2996 0.037 Uiso 1 1 calc R . . B29 B -0.11643(16) 0.52327(15) 0.24162(13) 0.0247(4) Uani 1 1 d . . . H29 H -0.1551 0.4561 0.2097 0.030 Uiso 1 1 calc R . . B30 B -0.13745(15) 0.64473(15) 0.19749(13) 0.0241(4) Uani 1 1 d . . . H30 H -0.1900 0.6573 0.1364 0.029 Uiso 1 1 calc R . . B31 B -0.02063(15) 0.71493(13) 0.22252(12) 0.0199(3) Uani 1 1 d . . . H31 H 0.0049 0.7737 0.1782 0.024 Uiso 1 1 calc R . . C32 C -0.01548(12) 0.58869(11) 0.20256(10) 0.0163(3) Uani 1 1 d . . . S33 S 0.03832(3) 0.54699(3) 0.10800(2) 0.01794(8) Uani 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 0.01393(6) 0.01274(6) 0.01164(6) 0.00040(4) 0.00021(4) 0.00187(4) N1 0.0154(6) 0.0146(6) 0.0142(6) 0.0001(4) 0.0011(5) 0.0025(5) C2 0.0192(7) 0.0162(7) 0.0156(7) -0.0010(5) -0.0004(6) -0.0001(6) C3 0.0198(8) 0.0199(7) 0.0159(7) 0.0010(6) -0.0020(6) 0.0022(6) C4 0.0184(7) 0.0164(7) 0.0190(8) 0.0020(5) 0.0029(6) 0.0043(6) C5 0.0190(8) 0.0151(7) 0.0209(8) -0.0020(5) -0.0004(6) 0.0005(6) C6 0.0155(7) 0.0190(7) 0.0151(7) -0.0014(5) 0.0005(5) 0.0023(6) N7 0.0308(8) 0.0150(6) 0.0260(8) 0.0023(5) -0.0057(6) 0.0018(6) C8 0.0381(10) 0.0204(8) 0.0249(9) 0.0040(6) -0.0041(7) 0.0091(7) C9 0.0319(10) 0.0161(8) 0.0366(10) 0.0025(7) -0.0010(8) -0.0005(7) C10 0.0165(7) 0.0205(7) 0.0197(8) 0.0018(6) -0.0005(6) 0.0072(6) C11 0.0217(8) 0.0166(7) 0.0214(8) 0.0048(6) 0.0007(6) 0.0067(6) C12 0.0228(8) 0.0149(7) 0.0249(8) -0.0020(6) 0.0011(6) 0.0063(6) C13 0.0249(8) 0.0213(7) 0.0173(7) -0.0036(6) 0.0017(6) 0.0075(6) C14 0.0217(8) 0.0224(8) 0.0172(7) 0.0023(6) 0.0066(6) 0.0079(6) C15 0.0142(7) 0.0206(7) 0.0211(8) 0.0013(6) 0.0045(6) 0.0053(6) C16 0.0172(8) 0.0228(8) 0.0305(9) 0.0055(6) 0.0026(6) 0.0022(6) C17 0.0269(9) 0.0257(9) 0.0375(10) -0.0026(7) -0.0034(8) -0.0008(7) C18 0.0219(9) 0.0490(12) 0.0474(12) 0.0034(9) 0.0112(8) -0.0011(9) C19 0.0361(10) 0.0164(8) 0.0362(10) -0.0026(7) -0.0038(8) 0.0004(7) S20 0.01500(17) 0.02326(18) 0.01331(17) -0.00222(13) 0.00027(13) -0.00186(14) C21 0.0165(7) 0.0177(7) 0.0142(7) -0.0013(5) 0.0015(5) -0.0020(6) B22 0.0262(10) 0.0210(8) 0.0190(9) 0.0035(7) 0.0019(7) -0.0051(7) B23 0.0258(10) 0.0344(10) 0.0155(9) -0.0010(7) 0.0054(7) -0.0077(8) B24 0.0246(9) 0.0258(9) 0.0242(9) -0.0085(7) 0.0083(7) -0.0020(8) B25 0.0211(9) 0.0323(10) 0.0364(11) -0.0091(9) 0.0071(8) 0.0032(8) B26 0.0257(10) 0.0417(12) 0.0275(11) -0.0095(9) 0.0103(8) -0.0070(9) B27 0.0305(11) 0.0367(11) 0.0250(10) 0.0012(8) 0.0091(8) -0.0113(9) B28 0.0205(9) 0.0429(12) 0.0313(11) -0.0065(9) 0.0088(8) -0.0058(9) B29 0.0212(9) 0.0269(9) 0.0266(10) -0.0014(7) 0.0050(7) -0.0093(8) B30 0.0163(8) 0.0295(10) 0.0264(10) -0.0028(7) 0.0019(7) 0.0014(7) B31 0.0201(9) 0.0164(8) 0.0230(9) -0.0010(6) 0.0019(7) 0.0023(7) C32 0.0155(7) 0.0165(7) 0.0166(7) -0.0008(5) 0.0005(5) -0.0012(6) S33 0.01688(18) 0.02121(18) 0.01541(18) -0.00379(13) 0.00011(13) -0.00180(14) _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 N1 2.1311(12) . ? Ru1 C10 2.1777(15) . ? Ru1 C14 2.1923(16) . ? Ru1 C11 2.2074(15) . ? Ru1 C13 2.2098(16) . ? Ru1 C12 2.2262(15) . ? Ru1 C15 2.2263(16) . ? Ru1 S33 2.3822(4) . ? Ru1 S20 2.3827(4) . ? N1 C6 1.3486(19) . ? N1 C2 1.3512(18) . ? C2 C3 1.375(2) . ? C2 H2 0.9500 . ? C3 C4 1.407(2) . ? C3 H3 0.9500 . ? C4 N7 1.3555(19) . ? C4 C5 1.419(2) . ? C5 C6 1.374(2) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? N7 C9 1.451(2) . ? N7 C8 1.456(2) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C15 1.415(2) . ? C10 C11 1.423(2) . ? C10 H10 1.0000 . ? C11 C12 1.412(2) . ? C11 H11 1.0000 . ? C12 C13 1.426(2) . ? C12 C19 1.499(2) . ? C13 C14 1.402(2) . ? C13 H13 1.0000 . ? C14 C15 1.434(2) . ? C14 H14 1.0000 . ? C15 C16 1.516(2) . ? C16 C17 1.527(3) . ? C16 C18 1.531(3) . ? C16 H16 1.0000 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? S20 C21 1.7827(16) . ? C21 C32 1.664(2) . ? C21 B24 1.719(2) . ? C21 B23 1.722(2) . ? C21 B31 1.726(2) . ? C21 B22 1.734(2) . ? B22 C32 1.734(2) . ? B22 B27 1.763(3) . ? B22 B23 1.767(3) . ? B22 B29 1.775(3) . ? B22 H22 1.1200 . ? B23 B26 1.778(3) . ? B23 B27 1.779(3) . ? B23 B24 1.781(3) . ? B23 H23 1.1200 . ? B24 B31 1.770(3) . ? B24 B26 1.775(3) . ? B24 B25 1.780(3) . ? B24 H24 1.1200 . ? B25 B31 1.769(3) . ? B25 B30 1.783(3) . ? B25 B28 1.784(3) . ? B25 B26 1.786(3) . ? B25 H25 1.1200 . ? B26 B28 1.783(3) . ? B26 B27 1.786(3) . ? B26 H26 1.1200 . ? B27 B29 1.781(3) . ? B27 B28 1.785(3) . ? B27 H27 1.1200 . ? B28 B30 1.777(3) . ? B28 B29 1.781(3) . ? B28 H28 1.1200 . ? B29 C32 1.713(2) . ? B29 B30 1.783(3) . ? B29 H29 1.1200 . ? B30 C32 1.709(2) . ? B30 B31 1.761(3) . ? B30 H30 1.1200 . ? B31 C32 1.728(2) . ? B31 H31 1.1200 . ? C32 S33 1.7823(16) . ? 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 N1 Ru1 C10 127.58(5) . . ? N1 Ru1 C14 86.10(5) . . ? C10 Ru1 C14 67.34(6) . . ? N1 Ru1 C11 163.23(6) . . ? C10 Ru1 C11 37.87(6) . . ? C14 Ru1 C11 79.59(6) . . ? N1 Ru1 C13 105.98(5) . . ? C10 Ru1 C13 79.61(6) . . ? C14 Ru1 C13 37.14(6) . . ? C11 Ru1 C13 67.10(6) . . ? N1 Ru1 C12 142.02(5) . . ? C10 Ru1 C12 67.77(6) . . ? C14 Ru1 C12 67.53(6) . . ? C11 Ru1 C12 37.13(6) . . ? C13 Ru1 C12 37.50(6) . . ? N1 Ru1 C15 95.13(5) . . ? C10 Ru1 C15 37.46(6) . . ? C14 Ru1 C15 37.86(6) . . ? C11 Ru1 C15 68.18(6) . . ? C13 Ru1 C15 67.97(6) . . ? C12 Ru1 C15 80.78(6) . . ? N1 Ru1 S33 87.34(4) . . ? C10 Ru1 S33 144.83(4) . . ? C14 Ru1 S33 126.90(4) . . ? C11 Ru1 S33 108.23(4) . . ? C13 Ru1 S33 96.06(5) . . ? C12 Ru1 S33 87.50(4) . . ? C15 Ru1 S33 163.93(4) . . ? N1 Ru1 S20 89.84(3) . . ? C10 Ru1 S20 86.64(4) . . ? C14 Ru1 S20 142.78(4) . . ? C11 Ru1 S20 96.26(4) . . ? C13 Ru1 S20 163.34(4) . . ? C12 Ru1 S20 127.74(4) . . ? C15 Ru1 S20 106.12(4) . . ? S33 Ru1 S20 89.744(13) . . ? C6 N1 C2 116.11(13) . . ? C6 N1 Ru1 123.22(10) . . ? C2 N1 Ru1 119.90(10) . . ? N1 C2 C3 123.54(14) . . ? N1 C2 H2 118.2 . . ? C3 C2 H2 118.2 . . ? C2 C3 C4 120.81(14) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? N7 C4 C3 122.23(14) . . ? N7 C4 C5 122.43(14) . . ? C3 C4 C5 115.33(13) . . ? C6 C5 C4 119.81(14) . . ? C6 C5 H5 120.1 . . ? C4 C5 H5 120.1 . . ? N1 C6 C5 124.39(14) . . ? N1 C6 H6 117.8 . . ? C5 C6 H6 117.8 . . ? C4 N7 C9 122.21(14) . . ? C4 N7 C8 120.32(14) . . ? C9 N7 C8 117.12(14) . . ? N7 C8 H8A 109.5 . . ? N7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? N7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N7 C9 H9A 109.5 . . ? N7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? N7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C15 C10 C11 122.24(14) . . ? C15 C10 Ru1 73.13(9) . . ? C11 C10 Ru1 72.20(9) . . ? C15 C10 H10 118.4 . . ? C11 C10 H10 118.4 . . ? Ru1 C10 H10 118.4 . . ? C12 C11 C10 120.04(14) . . ? C12 C11 Ru1 72.16(9) . . ? C10 C11 Ru1 69.94(8) . . ? C12 C11 H11 119.4 . . ? C10 C11 H11 119.4 . . ? Ru1 C11 H11 119.4 . . ? C11 C12 C13 118.69(15) . . ? C11 C12 C19 120.51(15) . . ? C13 C12 C19 120.80(15) . . ? C11 C12 Ru1 70.71(9) . . ? C13 C12 Ru1 70.63(9) . . ? C19 C12 Ru1 130.25(12) . . ? C14 C13 C12 120.52(15) . . ? C14 C13 Ru1 70.75(9) . . ? C12 C13 Ru1 71.87(9) . . ? C14 C13 H13 119.1 . . ? C12 C13 H13 119.1 . . ? Ru1 C13 H13 119.1 . . ? C13 C14 C15 121.94(14) . . ? C13 C14 Ru1 72.11(9) . . ? C15 C14 Ru1 72.35(9) . . ? C13 C14 H14 118.5 . . ? C15 C14 H14 118.5 . . ? Ru1 C14 H14 118.5 . . ? C10 C15 C14 116.53(14) . . ? C10 C15 C16 123.44(14) . . ? C14 C15 C16 120.03(14) . . ? C10 C15 Ru1 69.41(9) . . ? C14 C15 Ru1 69.79(9) . . ? C16 C15 Ru1 131.01(11) . . ? C15 C16 C17 113.77(14) . . ? C15 C16 C18 109.02(15) . . ? C17 C16 C18 110.43(15) . . ? C15 C16 H16 107.8 . . ? C17 C16 H16 107.8 . . ? C18 C16 H16 107.8 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C12 C19 H19A 109.5 . . ? C12 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C12 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 S20 Ru1 106.82(5) . . ? C32 C21 B24 110.50(12) . . ? C32 C21 B23 110.34(12) . . ? B24 C21 B23 62.33(11) . . ? C32 C21 B31 61.28(9) . . ? B24 C21 B31 61.84(10) . . ? B23 C21 B31 113.03(13) . . ? C32 C21 B22 61.33(9) . . ? B24 C21 B22 112.87(13) . . ? B23 C21 B22 61.52(10) . . ? B31 C21 B22 113.25(12) . . ? C32 C21 S20 117.91(10) . . ? B24 C21 S20 121.87(11) . . ? B23 C21 S20 121.75(11) . . ? B31 C21 S20 117.61(10) . . ? B22 C21 S20 117.42(11) . . ? C21 B22 C32 57.36(9) . . ? C21 B22 B27 105.66(13) . . ? C32 B22 B27 105.28(14) . . ? C21 B22 B23 58.91(10) . . ? C32 B22 B23 105.09(13) . . ? B27 B22 B23 60.51(11) . . ? C21 B22 B29 104.94(12) . . ? C32 B22 B29 58.42(10) . . ? B27 B22 B29 60.44(11) . . ? B23 B22 B29 108.52(14) . . ? C21 B22 H22 124.2 . . ? C32 B22 H22 124.5 . . ? B27 B22 H22 122.3 . . ? B23 B22 H22 121.8 . . ? B29 B22 H22 122.0 . . ? C21 B23 B22 59.57(10) . . ? C21 B23 B26 105.22(14) . . ? B22 B23 B26 108.07(14) . . ? C21 B23 B27 105.49(13) . . ? B22 B23 B27 59.63(11) . . ? B26 B23 B27 60.28(12) . . ? C21 B23 B24 58.76(10) . . ? B22 B23 B24 108.36(13) . . ? B26 B23 B24 59.85(12) . . ? B27 B23 B24 108.09(15) . . ? C21 B23 H23 124.1 . . ? B22 B23 H23 121.3 . . ? B26 B23 H23 122.3 . . ? B27 B23 H23 122.2 . . ? B24 B23 H23 121.5 . . ? C21 B24 B31 59.27(10) . . ? C21 B24 B26 105.47(13) . . ? B31 B24 B26 107.97(14) . . ? C21 B24 B25 105.76(13) . . ? B31 B24 B25 59.80(11) . . ? B26 B24 B25 60.32(12) . . ? C21 B24 B23 58.91(10) . . ? B31 B24 B23 108.15(13) . . ? B26 B24 B23 60.01(12) . . ? B25 B24 B23 108.42(14) . . ? C21 B24 H24 124.0 . . ? B31 B24 H24 121.5 . . ? B26 B24 H24 122.2 . . ? B25 B24 H24 122.0 . . ? B23 B24 H24 121.4 . . ? B31 B25 B24 59.83(11) . . ? B31 B25 B30 59.46(11) . . ? B24 B25 B30 107.15(13) . . ? B31 B25 B28 107.34(14) . . ? B24 B25 B28 107.44(15) . . ? B30 B25 B28 59.76(12) . . ? B31 B25 B26 107.53(14) . . ? B24 B25 B26 59.72(12) . . ? B30 B25 B26 107.46(15) . . ? B28 B25 B26 59.92(12) . . ? B31 B25 H25 122.1 . . ? B24 B25 H25 122.1 . . ? B30 B25 H25 122.2 . . ? B28 B25 H25 122.0 . . ? B26 B25 H25 121.9 . . ? B24 B26 B23 60.14(11) . . ? B24 B26 B28 107.67(15) . . ? B23 B26 B28 107.76(15) . . ? B24 B26 B25 59.96(12) . . ? B23 B26 B25 108.23(14) . . ? B28 B26 B25 59.99(12) . . ? B24 B26 B27 108.00(14) . . ? B23 B26 B27 59.87(12) . . ? B28 B26 B27 60.03(12) . . ? B25 B26 B27 108.30(14) . . ? B24 B26 H26 121.8 . . ? B23 B26 H26 121.7 . . ? B28 B26 H26 121.9 . . ? B25 B26 H26 121.5 . . ? B27 B26 H26 121.6 . . ? B22 B27 B23 59.86(11) . . ? B22 B27 B29 60.11(11) . . ? B23 B27 B29 107.76(13) . . ? B22 B27 B28 107.98(14) . . ? B23 B27 B28 107.64(15) . . ? B29 B27 B28 59.92(12) . . ? B22 B27 B26 107.90(14) . . ? B23 B27 B26 59.84(12) . . ? B29 B27 B26 107.85(15) . . ? B28 B27 B26 59.90(12) . . ? B22 B27 H27 121.7 . . ? B23 B27 H27 122.0 . . ? B29 B27 H27 121.8 . . ? B28 B27 H27 121.8 . . ? B26 B27 H27 121.8 . . ? B30 B28 B29 60.13(11) . . ? B30 B28 B26 107.83(14) . . ? B29 B28 B26 107.98(15) . . ? B30 B28 B25 60.07(12) . . ? B29 B28 B25 108.46(14) . . ? B26 B28 B25 60.09(12) . . ? B30 B28 B27 107.98(14) . . ? B29 B28 B27 59.92(12) . . ? B26 B28 B27 60.07(12) . . ? B25 B28 B27 108.41(14) . . ? B30 B28 H28 121.8 . . ? B29 B28 H28 121.6 . . ? B26 B28 H28 121.8 . . ? B25 B28 H28 121.4 . . ? B27 B28 H28 121.6 . . ? C32 B29 B22 59.58(10) . . ? C32 B29 B28 104.98(13) . . ? B22 B29 B28 107.65(14) . . ? C32 B29 B27 105.41(13) . . ? B22 B29 B27 59.45(11) . . ? B28 B29 B27 60.17(12) . . ? C32 B29 B30 58.51(10) . . ? B22 B29 B30 107.99(13) . . ? B28 B29 B30 59.83(12) . . ? B27 B29 B30 107.93(14) . . ? C32 B29 H29 124.1 . . ? B22 B29 H29 121.5 . . ? B28 B29 H29 122.5 . . ? B27 B29 H29 122.3 . . ? B30 B29 H29 121.7 . . ? C32 B30 B31 59.71(10) . . ? C32 B30 B28 105.29(14) . . ? B31 B30 B28 108.01(14) . . ? C32 B30 B29 58.70(10) . . ? B31 B30 B29 108.46(13) . . ? B28 B30 B29 60.04(12) . . ? C32 B30 B25 106.01(13) . . ? B31 B30 B25 59.90(11) . . ? B28 B30 B25 60.16(12) . . ? B29 B30 B25 108.46(14) . . ? C32 B30 H30 123.9 . . ? B31 B30 H30 121.2 . . ? B28 B30 H30 122.4 . . ? B29 B30 H30 121.4 . . ? B25 B30 H30 121.9 . . ? C21 B31 C32 57.61(9) . . ? C21 B31 B30 105.33(12) . . ? C32 B31 B30 58.65(10) . . ? C21 B31 B25 105.92(13) . . ? C32 B31 B25 105.78(13) . . ? B30 B31 B25 60.65(11) . . ? C21 B31 B24 58.89(10) . . ? C32 B31 B24 105.24(12) . . ? B30 B31 B24 108.51(14) . . ? B25 B31 B24 60.37(11) . . ? C21 B31 H31 124.0 . . ? C32 B31 H31 124.2 . . ? B30 B31 H31 121.8 . . ? B25 B31 H31 122.1 . . ? B24 B31 H31 121.9 . . ? C21 C32 B30 110.55(12) . . ? C21 C32 B29 110.96(12) . . ? B30 C32 B29 62.78(11) . . ? C21 C32 B31 61.12(9) . . ? B30 C32 B31 61.64(10) . . ? B29 C32 B31 113.36(13) . . ? C21 C32 B22 61.31(9) . . ? B30 C32 B22 113.41(13) . . ? B29 C32 B22 62.00(11) . . ? B31 C32 B22 113.10(12) . . ? C21 C32 S33 118.97(10) . . ? B30 C32 S33 121.25(11) . . ? B29 C32 S33 119.78(11) . . ? B31 C32 S33 118.93(11) . . ? B22 C32 S33 116.86(11) . . ? C32 S33 Ru1 106.29(5) . . ? _diffrn_measured_fraction_theta_max 0.892 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.395 _refine_diff_density_min -0.315 _refine_diff_density_rms 0.060 data_nb2 _database_code_depnum_ccdc_archive 'CCDC 907841' #TrackingRef 'nb2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C16 H30 B10 N2 Ru S2), 3(C H Cl3)' _chemical_formula_sum 'C17.50 H31.50 B10 Cl4.50 N2 Ru S2' _chemical_formula_weight 702.76 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' B B 0.0090 0.0039 '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' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.8296(2) _cell_length_b 14.3571(3) _cell_length_c 16.7253(4) _cell_angle_alpha 87.0579(19) _cell_angle_beta 89.9426(17) _cell_angle_gamma 76.9564(17) _cell_volume 2997.12(11) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 17723 _cell_measurement_theta_min 3.53 _cell_measurement_theta_max 70.65 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.557 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1412 _exptl_absorpt_coefficient_mu 9.326 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.68 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details 'ABSPACK(CrysAlis, Oxford Diffraction)' _exptl_special_details ; The temperature of the crystal was controlled using the Oxford Cryosystem Cryostream Cobra. The data collection nominally covered over a hemisphere of Reciprocal space, by a combination of 36 sets of exposures with different \f angles for the crystal; each low angle exposure at 11s and high angle exposure at 44 s covered 1.0\% in \w. The crystal-to-detector distance was 5.5 cm. Crystal decay was found to be negligible by by repeating the initial frames at the end of data collection and analyzing the duplicate reflections. Hydrogen atoms were added at calculated positions and refined using a riding model. Anisotropic displacement parameters were used for all non-H atoms; H-atoms were given isotropic displacement parameter equal to 1.2 (or 1.5 for methyl H-atoms) times the equivalent isotropic displacement parameter of the atom to which they are attached. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini R' _diffrn_measurement_method '\f & \w scans' _diffrn_detector_area_resol_mean 10.2833 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% nil _diffrn_reflns_number 33861 _diffrn_reflns_av_R_equivalents 0.0327 _diffrn_reflns_av_sigmaI/netI 0.0372 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 4.02 _diffrn_reflns_theta_max 70.79 _reflns_number_total 11460 _reflns_number_gt 10418 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1997)' _computing_publication_material 'SHELXTL (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^)+(0.0524P)^2^+2.1239P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11460 _refine_ls_number_parameters 675 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0384 _refine_ls_R_factor_gt 0.0344 _refine_ls_wR_factor_ref 0.0877 _refine_ls_wR_factor_gt 0.0850 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.267430(14) 0.717443(13) 0.783194(11) 0.01184(6) Uani 1 1 d . . . C101 C 0.6543(2) 0.4486(2) 0.7829(2) 0.0285(7) Uani 1 1 d . . . H10A H 0.6902 0.5016 0.7872 0.043 Uiso 1 1 calc R . . H10B H 0.6738 0.4178 0.7324 0.043 Uiso 1 1 calc R . . H10C H 0.6766 0.4018 0.8279 0.043 Uiso 1 1 calc R . . N102 N 0.53804(19) 0.48549(17) 0.78493(15) 0.0207(5) Uani 1 1 d . . . C103 C 0.4877(2) 0.5782(2) 0.78086(16) 0.0176(5) Uani 1 1 d . . . H103 H 0.5222 0.6303 0.7774 0.021 Uiso 1 1 calc R . . N104 N 0.38269(18) 0.58662(16) 0.78244(13) 0.0150(4) Uani 1 1 d . . . C105 C 0.3660(2) 0.4953(2) 0.78839(17) 0.0201(5) Uani 1 1 d . . . H105 H 0.2982 0.4792 0.7912 0.024 Uiso 1 1 calc R . . C106 C 0.4624(2) 0.4317(2) 0.78969(18) 0.0243(6) Uani 1 1 d . . . H106 H 0.4747 0.3638 0.7932 0.029 Uiso 1 1 calc R . . C107 C 0.1170(2) 0.7991(2) 0.83258(16) 0.0167(5) Uani 1 1 d . . . H107 H 0.0490 0.8046 0.8017 0.020 Uiso 1 1 calc R . . C108 C 0.1555(2) 0.7153(2) 0.88389(16) 0.0193(5) Uani 1 1 d . . . H108 H 0.1136 0.6643 0.8876 0.023 Uiso 1 1 calc R . . C109 C 0.2605(2) 0.6948(2) 0.91539(16) 0.0208(6) Uani 1 1 d . . . C110 C 0.3267(2) 0.7602(2) 0.89603(16) 0.0194(5) Uani 1 1 d . . . H110 H 0.4049 0.7409 0.9090 0.023 Uiso 1 1 calc R . . C111 C 0.2879(2) 0.84218(19) 0.84563(16) 0.0168(5) Uani 1 1 d . . . H111 H 0.3401 0.8790 0.8239 0.020 Uiso 1 1 calc R . . C112 C 0.1817(2) 0.86456(19) 0.81316(16) 0.0162(5) Uani 1 1 d . . . C113 C 0.1469(2) 0.9532(2) 0.75826(17) 0.0189(5) Uani 1 1 d . . . H113 H 0.2030 0.9515 0.7165 0.023 Uiso 1 1 calc R . . C114 C 0.1418(3) 1.0428(2) 0.8050(2) 0.0301(7) Uani 1 1 d . . . H11A H 0.2122 1.0407 0.8286 0.045 Uiso 1 1 calc R . . H11B H 0.0889 1.0454 0.8476 0.045 Uiso 1 1 calc R . . H11C H 0.1209 1.0998 0.7687 0.045 Uiso 1 1 calc R . . C115 C 0.0409(2) 0.9582(2) 0.71517(18) 0.0235(6) Uani 1 1 d . . . H11D H 0.0432 0.8976 0.6901 0.035 Uiso 1 1 calc R . . H11E H 0.0289 1.0106 0.6739 0.035 Uiso 1 1 calc R . . H11F H -0.0175 0.9697 0.7538 0.035 Uiso 1 1 calc R . . C116 C 0.3047(3) 0.6057(2) 0.96626(19) 0.0296(7) Uani 1 1 d . . . H11G H 0.2967 0.6200 1.0229 0.044 Uiso 1 1 calc R . . H11H H 0.3806 0.5823 0.9544 0.044 Uiso 1 1 calc R . . H11I H 0.2655 0.5566 0.9547 0.044 Uiso 1 1 calc R . . S117 S 0.36461(5) 0.77168(4) 0.67617(3) 0.01281(12) Uani 1 1 d . . . C118 C 0.3204(2) 0.72976(18) 0.58661(15) 0.0125(5) Uani 1 1 d . . . B119 B 0.3141(2) 0.7976(2) 0.49835(18) 0.0152(6) Uani 1 1 d . . . H119 H 0.3414 0.8664 0.4918 0.018 Uiso 1 1 calc R . . B120 B 0.1952(2) 0.7904(2) 0.55011(18) 0.0145(5) Uani 1 1 d . . . H120 H 0.1435 0.8539 0.5778 0.017 Uiso 1 1 calc R . . B121 B 0.1403(2) 0.7014(2) 0.50784(18) 0.0150(5) Uani 1 1 d . . . H121 H 0.0520 0.7059 0.5076 0.018 Uiso 1 1 calc R . . B122 B 0.2003(2) 0.7791(2) 0.44605(18) 0.0158(6) Uani 1 1 d . . . H122 H 0.1517 0.8355 0.4039 0.019 Uiso 1 1 calc R . . B123 B 0.3320(2) 0.7148(2) 0.42132(18) 0.0172(6) Uani 1 1 d . . . H123 H 0.3704 0.7289 0.3631 0.021 Uiso 1 1 calc R . . B124 B 0.2236(2) 0.6549(2) 0.42731(18) 0.0160(6) Uani 1 1 d . . . H124 H 0.1903 0.6294 0.3728 0.019 Uiso 1 1 calc R . . B125 B 0.2342(2) 0.5894(2) 0.52165(17) 0.0147(5) Uani 1 1 d . . . H125 H 0.2073 0.5206 0.5304 0.018 Uiso 1 1 calc R . . B126 B 0.3520(2) 0.5972(2) 0.46792(18) 0.0158(6) Uani 1 1 d . . . H126 H 0.4031 0.5336 0.4400 0.019 Uiso 1 1 calc R . . B127 B 0.4074(2) 0.6855(2) 0.51225(18) 0.0147(5) Uani 1 1 d . . . H127 H 0.4958 0.6806 0.5148 0.018 Uiso 1 1 calc R . . B128 B 0.3481(2) 0.6076(2) 0.57289(17) 0.0137(5) Uani 1 1 d . . . H128 H 0.3966 0.5516 0.6154 0.016 Uiso 1 1 calc R . . C129 C 0.2206(2) 0.67406(18) 0.59205(15) 0.0136(5) Uani 1 1 d . . . S130 S 0.16494(5) 0.65593(5) 0.68822(4) 0.01509(13) Uani 1 1 d . . . Ru2 Ru 0.668008(14) 0.887173(12) 0.700584(11) 0.00993(6) Uani 1 1 d . . . C201 C 0.9433(2) 0.5483(2) 0.61367(18) 0.0208(6) Uani 1 1 d . . . H20A H 1.0052 0.5717 0.6311 0.031 Uiso 1 1 calc R . . H20B H 0.9456 0.5423 0.5556 0.031 Uiso 1 1 calc R . . H20C H 0.9449 0.4857 0.6404 0.031 Uiso 1 1 calc R . . N202 N 0.84489(18) 0.61594(15) 0.63446(13) 0.0153(4) Uani 1 1 d . . . C203 C 0.8376(2) 0.70141(18) 0.66629(15) 0.0136(5) Uani 1 1 d . . . H203 H 0.8968 0.7270 0.6804 0.016 Uiso 1 1 calc R . . N204 N 0.73614(17) 0.74442(15) 0.67500(13) 0.0126(4) Uani 1 1 d . . . C205 C 0.6762(2) 0.68422(19) 0.64836(16) 0.0157(5) Uani 1 1 d . . . H205 H 0.6003 0.6964 0.6480 0.019 Uiso 1 1 calc R . . C206 C 0.7429(2) 0.60447(19) 0.62259(17) 0.0180(5) Uani 1 1 d . . . H206 H 0.7230 0.5512 0.6007 0.022 Uiso 1 1 calc R . . C207 C 0.5987(2) 0.91232(18) 0.57921(15) 0.0150(5) Uani 1 1 d . . . H207 H 0.5879 0.8564 0.5497 0.018 Uiso 1 1 calc R . . C208 C 0.5203(2) 0.95392(19) 0.63382(17) 0.0167(5) Uani 1 1 d . . . H208 H 0.4555 0.9269 0.6418 0.020 Uiso 1 1 calc R . . C209 C 0.5406(2) 1.02196(19) 0.68757(16) 0.0181(5) Uani 1 1 d . . . C210 C 0.6414(2) 1.04429(17) 0.68564(16) 0.0164(5) Uani 1 1 d . . . H210 H 0.6624 1.0800 0.7305 0.020 Uiso 1 1 calc R . . C211 C 0.7216(2) 1.00204(18) 0.63104(16) 0.0152(5) Uani 1 1 d . . . H211 H 0.7965 1.0096 0.6385 0.018 Uiso 1 1 calc R . . C212 C 0.7015(2) 0.93641(18) 0.57640(15) 0.0130(5) Uani 1 1 d . . . C213 C 0.7828(2) 0.88963(19) 0.51604(16) 0.0179(5) Uani 1 1 d . . . H213 H 0.7885 0.8190 0.5219 0.021 Uiso 1 1 calc R . . C214 C 0.7416(2) 0.9232(2) 0.43083(17) 0.0236(6) Uani 1 1 d . . . H21A H 0.7921 0.8901 0.3919 0.035 Uiso 1 1 calc R . . H21B H 0.7351 0.9925 0.4232 0.035 Uiso 1 1 calc R . . H21C H 0.6715 0.9086 0.4230 0.035 Uiso 1 1 calc R . . C215 C 0.8937(2) 0.9067(2) 0.52866(19) 0.0261(6) Uani 1 1 d . . . H21D H 0.9195 0.8829 0.5827 0.039 Uiso 1 1 calc R . . H21E H 0.8910 0.9755 0.5223 0.039 Uiso 1 1 calc R . . H21F H 0.9425 0.8728 0.4891 0.039 Uiso 1 1 calc R . . C216 C 0.4569(2) 1.0651(2) 0.74667(18) 0.0254(6) Uani 1 1 d . . . H21G H 0.4028 1.1159 0.7193 0.038 Uiso 1 1 calc R . . H21H H 0.4907 1.0921 0.7896 0.038 Uiso 1 1 calc R . . H21I H 0.4227 1.0154 0.7695 0.038 Uiso 1 1 calc R . . S217 S 0.56487(5) 0.82204(4) 0.79731(4) 0.01287(12) Uani 1 1 d . . . C218 C 0.6372(2) 0.81021(18) 0.88965(15) 0.0130(5) Uani 1 1 d . . . B219 B 0.5720(2) 0.8405(2) 0.97774(18) 0.0159(6) Uani 1 1 d . . . H219 H 0.4831 0.8660 0.9827 0.019 Uiso 1 1 calc R . . B220 B 0.6507(2) 0.9145(2) 0.93253(17) 0.0140(5) Uani 1 1 d . . . H220 H 0.6144 0.9885 0.9074 0.017 Uiso 1 1 calc R . . B221 B 0.7796(2) 0.8849(2) 0.97806(18) 0.0153(6) Uani 1 1 d . . . H221 H 0.8286 0.9398 0.9832 0.018 Uiso 1 1 calc R . . B222 B 0.6629(2) 0.8861(2) 1.03652(18) 0.0173(6) Uani 1 1 d . . . H222 H 0.6349 0.9414 1.0815 0.021 Uiso 1 1 calc R . . B223 B 0.7799(2) 0.7926(2) 1.05342(18) 0.0172(6) Uani 1 1 d . . . H223 H 0.8291 0.7864 1.1095 0.021 Uiso 1 1 calc R . . B224 B 0.6503(2) 0.7654(2) 1.05302(18) 0.0179(6) Uani 1 1 d . . . H224 H 0.6134 0.7413 1.1088 0.021 Uiso 1 1 calc R . . B225 B 0.6322(2) 0.7191(2) 0.95882(18) 0.0161(6) Uani 1 1 d . . . H225 H 0.5829 0.6648 0.9515 0.019 Uiso 1 1 calc R . . B226 B 0.7603(2) 0.6891(2) 1.00609(19) 0.0180(6) Uani 1 1 d . . . H226 H 0.7962 0.6149 1.0312 0.022 Uiso 1 1 calc R . . B227 B 0.8397(2) 0.7632(2) 0.95926(18) 0.0157(6) Uani 1 1 d . . . H227 H 0.9284 0.7383 0.9523 0.019 Uiso 1 1 calc R . . B228 B 0.7491(2) 0.7166(2) 0.90141(18) 0.0148(5) Uani 1 1 d . . . H228 H 0.7771 0.6616 0.8563 0.018 Uiso 1 1 calc R . . C229 C 0.75684(19) 0.83585(18) 0.88983(15) 0.0125(5) Uani 1 1 d . . . S230 S 0.80628(5) 0.87718(4) 0.79777(3) 0.01286(12) Uani 1 1 d . . . C10 C -0.0047(3) 0.5847(2) 0.1428(2) 0.0297(7) Uani 1 1 d . . . H10 H -0.0674 0.6336 0.1203 0.036 Uiso 1 1 calc R . . Cl11 Cl -0.05117(8) 0.48769(6) 0.18555(6) 0.0414(2) Uani 1 1 d . . . Cl12 Cl 0.08475(10) 0.54985(10) 0.06572(7) 0.0639(3) Uani 1 1 d . . . Cl13 Cl 0.05754(8) 0.63728(7) 0.21678(7) 0.0487(2) Uani 1 1 d . . . C20 C 0.2331(2) 0.3575(2) 0.65079(17) 0.0212(6) Uani 1 1 d . . . H20 H 0.2189 0.4276 0.6593 0.025 Uiso 1 1 calc R . . Cl21 Cl 0.12793(6) 0.33545(5) 0.59151(4) 0.02710(15) Uani 1 1 d . . . Cl22 Cl 0.35561(6) 0.32397(6) 0.60132(5) 0.03321(17) Uani 1 1 d . . . Cl23 Cl 0.23814(6) 0.29567(5) 0.74480(4) 0.02718(15) Uani 1 1 d . . . C30 C 0.7941(3) 0.1284(2) 0.86689(18) 0.0270(6) Uani 1 1 d . . . H30 H 0.7974 0.0583 0.8651 0.032 Uiso 1 1 calc R . . Cl31 Cl 0.82595(6) 0.17114(6) 0.77145(4) 0.02996(16) Uani 1 1 d . . . Cl32 Cl 0.66234(7) 0.18676(6) 0.89209(5) 0.03589(18) Uani 1 1 d . . . Cl33 Cl 0.88525(8) 0.14497(7) 0.93998(5) 0.0425(2) Uani 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 0.01185(10) 0.01642(10) 0.00832(10) -0.00276(7) 0.00123(7) -0.00495(7) C101 0.0199(14) 0.0299(16) 0.0305(17) 0.0061(13) 0.0038(12) 0.0037(12) N102 0.0186(11) 0.0220(12) 0.0197(12) 0.0018(9) 0.0014(9) -0.0012(9) C103 0.0207(13) 0.0189(12) 0.0133(12) 0.0002(10) 0.0005(10) -0.0048(10) N104 0.0168(10) 0.0165(10) 0.0117(10) -0.0008(8) 0.0006(8) -0.0038(8) C105 0.0237(14) 0.0179(13) 0.0200(14) -0.0015(10) 0.0012(10) -0.0071(11) C106 0.0297(15) 0.0194(13) 0.0237(15) 0.0020(11) 0.0004(12) -0.0062(11) C107 0.0140(12) 0.0230(13) 0.0138(12) -0.0075(10) 0.0046(9) -0.0044(10) C108 0.0244(14) 0.0258(14) 0.0106(12) -0.0055(10) 0.0100(10) -0.0111(11) C109 0.0265(14) 0.0287(14) 0.0062(12) -0.0022(10) 0.0039(10) -0.0037(11) C110 0.0188(13) 0.0302(14) 0.0099(12) -0.0088(11) -0.0006(10) -0.0058(11) C111 0.0185(13) 0.0200(12) 0.0147(13) -0.0101(10) 0.0034(10) -0.0082(10) C112 0.0148(12) 0.0197(12) 0.0141(12) -0.0081(10) 0.0036(9) -0.0025(10) C113 0.0163(12) 0.0197(13) 0.0207(14) -0.0042(11) 0.0050(10) -0.0034(10) C114 0.0321(16) 0.0245(15) 0.0338(18) -0.0105(13) 0.0000(13) -0.0048(12) C115 0.0209(14) 0.0248(14) 0.0237(15) -0.0019(11) 0.0007(11) -0.0030(11) C116 0.0379(17) 0.0336(16) 0.0161(14) 0.0029(12) 0.0008(12) -0.0064(13) S117 0.0141(3) 0.0167(3) 0.0092(3) -0.0033(2) 0.0015(2) -0.0063(2) C118 0.0134(11) 0.0144(11) 0.0105(12) -0.0030(9) 0.0012(9) -0.0047(9) B119 0.0182(14) 0.0164(13) 0.0117(13) -0.0006(11) 0.0012(10) -0.0051(11) B120 0.0144(13) 0.0153(13) 0.0139(14) -0.0022(11) -0.0002(10) -0.0028(10) B121 0.0169(13) 0.0162(13) 0.0122(13) -0.0007(11) -0.0028(10) -0.0047(11) B122 0.0208(14) 0.0139(13) 0.0121(14) 0.0006(10) -0.0012(11) -0.0032(11) B123 0.0204(14) 0.0192(14) 0.0123(14) -0.0019(11) 0.0015(11) -0.0047(11) B124 0.0211(14) 0.0172(13) 0.0100(13) -0.0022(11) -0.0007(11) -0.0045(11) B125 0.0187(14) 0.0173(13) 0.0089(13) -0.0028(11) 0.0002(10) -0.0051(11) B126 0.0179(14) 0.0155(13) 0.0142(14) -0.0050(11) 0.0005(11) -0.0034(11) B127 0.0153(13) 0.0174(13) 0.0119(13) -0.0037(11) 0.0023(10) -0.0038(11) B128 0.0161(13) 0.0112(12) 0.0134(14) -0.0018(10) 0.0021(10) -0.0019(10) C129 0.0142(12) 0.0138(11) 0.0133(12) -0.0032(9) 0.0005(9) -0.0036(9) S130 0.0158(3) 0.0223(3) 0.0099(3) -0.0022(2) 0.0015(2) -0.0097(2) Ru2 0.01153(10) 0.01029(10) 0.00802(10) -0.00106(7) 0.00097(7) -0.00242(7) C201 0.0191(13) 0.0179(13) 0.0228(14) -0.0062(11) 0.0010(11) 0.0022(10) N202 0.0175(11) 0.0129(10) 0.0147(11) -0.0025(8) -0.0006(8) -0.0012(8) C203 0.0147(12) 0.0129(11) 0.0128(12) -0.0012(9) 0.0004(9) -0.0025(9) N204 0.0162(10) 0.0123(10) 0.0094(10) -0.0006(8) -0.0001(8) -0.0038(8) C205 0.0172(12) 0.0153(12) 0.0154(13) -0.0030(10) 0.0009(10) -0.0048(10) C206 0.0183(13) 0.0160(12) 0.0211(14) -0.0052(10) -0.0006(10) -0.0060(10) C207 0.0197(13) 0.0152(11) 0.0093(12) 0.0001(9) -0.0040(9) -0.0023(10) C208 0.0119(11) 0.0175(12) 0.0177(13) 0.0053(10) -0.0020(9) 0.0012(9) C209 0.0212(13) 0.0140(12) 0.0144(13) 0.0033(10) 0.0031(10) 0.0047(10) C210 0.0271(14) 0.0089(11) 0.0132(12) 0.0006(9) -0.0011(10) -0.0047(10) C211 0.0201(12) 0.0123(11) 0.0137(12) 0.0046(9) -0.0010(10) -0.0056(9) C212 0.0165(12) 0.0135(11) 0.0076(11) 0.0036(9) 0.0006(9) -0.0016(9) C213 0.0216(13) 0.0173(12) 0.0121(13) -0.0008(10) 0.0025(10) 0.0012(10) C214 0.0306(15) 0.0252(14) 0.0103(13) -0.0005(11) 0.0027(11) 0.0035(12) C215 0.0183(14) 0.0349(16) 0.0222(15) -0.0006(12) 0.0055(11) -0.0003(12) C216 0.0252(14) 0.0244(14) 0.0217(15) -0.0026(12) 0.0081(11) 0.0050(11) S217 0.0128(3) 0.0176(3) 0.0091(3) 0.0000(2) 0.0004(2) -0.0054(2) C218 0.0136(11) 0.0149(11) 0.0109(12) -0.0015(9) 0.0014(9) -0.0040(9) B219 0.0167(14) 0.0215(14) 0.0102(13) -0.0010(11) 0.0025(10) -0.0058(11) B220 0.0159(13) 0.0149(13) 0.0115(13) -0.0038(10) 0.0013(10) -0.0033(10) B221 0.0173(14) 0.0175(13) 0.0113(13) -0.0017(11) 0.0002(10) -0.0045(11) B222 0.0198(14) 0.0223(15) 0.0097(13) -0.0028(11) 0.0007(11) -0.0040(12) B223 0.0182(14) 0.0191(14) 0.0144(14) 0.0006(11) -0.0018(11) -0.0046(11) B224 0.0190(14) 0.0239(15) 0.0112(14) 0.0013(11) 0.0011(11) -0.0061(12) B225 0.0184(14) 0.0165(13) 0.0132(14) 0.0028(11) 0.0012(11) -0.0045(11) B226 0.0216(15) 0.0167(13) 0.0151(14) 0.0018(11) -0.0012(11) -0.0039(11) B227 0.0176(14) 0.0170(13) 0.0124(14) 0.0018(11) -0.0026(10) -0.0042(11) B228 0.0150(13) 0.0136(13) 0.0154(14) -0.0011(11) -0.0013(10) -0.0025(10) C229 0.0117(11) 0.0144(11) 0.0122(12) -0.0011(9) 0.0003(9) -0.0042(9) S230 0.0132(3) 0.0176(3) 0.0090(3) -0.0009(2) 0.0009(2) -0.0061(2) C10 0.0287(16) 0.0286(15) 0.0305(17) 0.0032(13) 0.0031(13) -0.0047(12) Cl11 0.0480(5) 0.0354(4) 0.0462(5) 0.0061(4) -0.0063(4) -0.0225(4) Cl12 0.0578(6) 0.0879(8) 0.0392(5) -0.0035(5) 0.0211(5) -0.0023(6) Cl13 0.0443(5) 0.0487(5) 0.0605(6) -0.0136(4) -0.0037(4) -0.0236(4) C20 0.0257(14) 0.0199(13) 0.0159(13) -0.0002(10) 0.0029(10) -0.0007(11) Cl21 0.0283(3) 0.0257(3) 0.0240(3) -0.0056(3) -0.0042(3) 0.0018(3) Cl22 0.0280(4) 0.0383(4) 0.0319(4) -0.0025(3) 0.0123(3) -0.0042(3) Cl23 0.0348(4) 0.0274(3) 0.0166(3) 0.0049(3) 0.0019(3) -0.0028(3) C30 0.0380(17) 0.0250(14) 0.0192(15) -0.0034(12) 0.0062(12) -0.0090(12) Cl31 0.0367(4) 0.0329(4) 0.0220(3) -0.0005(3) 0.0064(3) -0.0116(3) Cl32 0.0392(4) 0.0340(4) 0.0370(4) -0.0102(3) 0.0154(3) -0.0116(3) Cl33 0.0498(5) 0.0540(5) 0.0253(4) -0.0110(4) -0.0026(3) -0.0130(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N104 2.113(2) . ? Ru1 C111 2.184(3) . ? Ru1 C110 2.202(3) . ? Ru1 C107 2.203(2) . ? Ru1 C108 2.216(3) . ? Ru1 C109 2.223(3) . ? Ru1 C112 2.232(3) . ? Ru1 S117 2.3782(6) . ? Ru1 S130 2.3885(6) . ? C101 N102 1.467(4) . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? N102 C103 1.340(4) . ? N102 C106 1.370(4) . ? C103 N104 1.326(4) . ? C103 H103 0.9500 . ? N104 C105 1.374(4) . ? C105 C106 1.361(4) . ? C105 H105 0.9500 . ? C106 H106 0.9500 . ? C107 C112 1.413(4) . ? C107 C108 1.434(4) . ? C107 H107 1.0000 . ? C108 C109 1.409(4) . ? C108 H108 1.0000 . ? C109 C110 1.427(4) . ? C109 C116 1.497(4) . ? C110 C111 1.406(4) . ? C110 H110 1.0000 . ? C111 C112 1.429(4) . ? C111 H111 1.0000 . ? C112 C113 1.512(4) . ? C113 C115 1.525(4) . ? C113 C114 1.528(4) . ? C113 H113 1.0000 . ? C114 H11A 0.9800 . ? C114 H11B 0.9800 . ? C114 H11C 0.9800 . ? C115 H11D 0.9800 . ? C115 H11E 0.9800 . ? C115 H11F 0.9800 . ? C116 H11G 0.9800 . ? C116 H11H 0.9800 . ? C116 H11I 0.9800 . ? S117 C118 1.782(3) . ? C118 C129 1.655(4) . ? C118 B119 1.718(4) . ? C118 B127 1.720(4) . ? C118 B128 1.736(4) . ? C118 B120 1.740(4) . ? B119 B120 1.774(4) . ? B119 B123 1.777(4) . ? B119 B122 1.781(4) . ? B119 B127 1.782(4) . ? B119 H119 1.1200 . ? B120 C129 1.738(4) . ? B120 B122 1.756(4) . ? B120 B121 1.769(4) . ? B120 H120 1.1200 . ? B121 C129 1.721(4) . ? B121 B124 1.780(4) . ? B121 B122 1.781(4) . ? B121 B125 1.783(4) . ? B121 H121 1.1200 . ? B122 B124 1.784(4) . ? B122 B123 1.793(4) . ? B122 H122 1.1200 . ? B123 B127 1.783(4) . ? B123 B126 1.788(4) . ? B123 B124 1.793(4) . ? B123 H123 1.1200 . ? B124 B125 1.785(4) . ? B124 B126 1.786(4) . ? B124 H124 1.1200 . ? B125 C129 1.717(4) . ? B125 B128 1.772(4) . ? B125 B126 1.780(4) . ? B125 H125 1.1200 . ? B126 B128 1.769(4) . ? B126 B127 1.780(4) . ? B126 H126 1.1200 . ? B127 B128 1.767(4) . ? B127 H127 1.1200 . ? B128 C129 1.736(4) . ? B128 H128 1.1200 . ? C129 S130 1.790(3) . ? Ru2 N204 2.104(2) . ? Ru2 C207 2.197(2) . ? Ru2 C208 2.198(3) . ? Ru2 C211 2.204(3) . ? Ru2 C210 2.205(2) . ? Ru2 C212 2.232(2) . ? Ru2 C209 2.235(2) . ? Ru2 S217 2.3751(6) . ? Ru2 S230 2.3826(6) . ? C201 N202 1.462(3) . ? C201 H20A 0.9800 . ? C201 H20B 0.9800 . ? C201 H20C 0.9800 . ? N202 C203 1.347(3) . ? N202 C206 1.370(4) . ? C203 N204 1.320(3) . ? C203 H203 0.9500 . ? N204 C205 1.370(3) . ? C205 C206 1.355(4) . ? C205 H205 0.9500 . ? C206 H206 0.9500 . ? C207 C208 1.409(4) . ? C207 C212 1.437(4) . ? C207 H207 1.0000 . ? C208 C209 1.427(4) . ? C208 H208 1.0000 . ? C209 C210 1.400(4) . ? C209 C216 1.508(4) . ? C210 C211 1.426(4) . ? C210 H210 1.0000 . ? C211 C212 1.410(4) . ? C211 H211 1.0000 . ? C212 C213 1.520(3) . ? C213 C215 1.514(4) . ? C213 C214 1.536(4) . ? C213 H213 1.0000 . ? C214 H21A 0.9800 . ? C214 H21B 0.9800 . ? C214 H21C 0.9800 . ? C215 H21D 0.9800 . ? C215 H21E 0.9800 . ? C215 H21F 0.9800 . ? C216 H21G 0.9800 . ? C216 H21H 0.9800 . ? C216 H21I 0.9800 . ? S217 C218 1.783(3) . ? C218 C229 1.657(3) . ? C218 B225 1.714(4) . ? C218 B219 1.720(4) . ? C218 B228 1.735(4) . ? C218 B220 1.736(4) . ? B219 B220 1.766(4) . ? B219 B224 1.770(4) . ? B219 B222 1.780(4) . ? B219 B225 1.785(4) . ? B219 H219 1.1200 . ? B220 C229 1.739(4) . ? B220 B222 1.765(4) . ? B220 B221 1.774(4) . ? B220 H220 1.1200 . ? B221 C229 1.720(4) . ? B221 B223 1.781(4) . ? B221 B222 1.785(4) . ? B221 B227 1.788(4) . ? B221 H221 1.1200 . ? B222 B224 1.785(4) . ? B222 B223 1.786(4) . ? B222 H222 1.1200 . ? B223 B227 1.780(4) . ? B223 B226 1.786(4) . ? B223 B224 1.792(4) . ? B223 H223 1.1200 . ? B224 B225 1.777(4) . ? B224 B226 1.788(4) . ? B224 H224 1.1200 . ? B225 B228 1.774(4) . ? B225 B226 1.778(4) . ? B225 H225 1.1200 . ? B226 B228 1.774(4) . ? B226 B227 1.785(4) . ? B226 H226 1.1200 . ? B227 C229 1.716(4) . ? B227 B228 1.776(4) . ? B227 H227 1.1200 . ? B228 C229 1.738(4) . ? B228 H228 1.1200 . ? C229 S230 1.789(3) . ? C10 Cl12 1.741(3) . ? C10 Cl11 1.755(3) . ? C10 Cl13 1.763(4) . ? C10 H10 1.0000 . ? C20 Cl22 1.756(3) . ? C20 Cl23 1.759(3) . ? C20 Cl21 1.770(3) . ? C20 H20 1.0000 . ? C30 Cl33 1.754(3) . ? C30 Cl31 1.761(3) . ? C30 Cl32 1.769(3) . ? C30 H30 1.0000 . ? 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 N104 Ru1 C111 124.32(10) . . ? N104 Ru1 C110 94.32(10) . . ? C111 Ru1 C110 37.39(11) . . ? N104 Ru1 C107 147.72(10) . . ? C111 Ru1 C107 66.99(10) . . ? C110 Ru1 C107 79.52(10) . . ? N104 Ru1 C108 110.61(10) . . ? C111 Ru1 C108 79.35(10) . . ? C110 Ru1 C108 66.93(10) . . ? C107 Ru1 C108 37.86(11) . . ? N104 Ru1 C109 87.91(10) . . ? C111 Ru1 C109 67.82(11) . . ? C110 Ru1 C109 37.63(11) . . ? C107 Ru1 C109 67.81(10) . . ? C108 Ru1 C109 37.02(11) . . ? N104 Ru1 C112 161.75(9) . . ? C111 Ru1 C112 37.75(10) . . ? C110 Ru1 C112 68.07(10) . . ? C107 Ru1 C112 37.14(10) . . ? C108 Ru1 C112 67.90(10) . . ? C109 Ru1 C112 80.89(10) . . ? N104 Ru1 S117 86.53(6) . . ? C111 Ru1 S117 86.90(7) . . ? C110 Ru1 S117 108.09(8) . . ? C107 Ru1 S117 125.61(8) . . ? C108 Ru1 S117 162.15(8) . . ? C109 Ru1 S117 144.59(8) . . ? C112 Ru1 S117 94.27(7) . . ? N104 Ru1 S130 88.31(6) . . ? C111 Ru1 S130 146.79(8) . . ? C110 Ru1 S130 162.38(8) . . ? C107 Ru1 S130 88.96(7) . . ? C108 Ru1 S130 95.83(8) . . ? C109 Ru1 S130 125.32(8) . . ? C112 Ru1 S130 109.92(7) . . ? S117 Ru1 S130 89.45(2) . . ? N102 C101 H10A 109.5 . . ? N102 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? N102 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? C103 N102 C106 108.4(2) . . ? C103 N102 C101 125.5(3) . . ? C106 N102 C101 126.2(3) . . ? N104 C103 N102 110.0(2) . . ? N104 C103 H103 125.0 . . ? N102 C103 H103 125.0 . . ? C103 N104 C105 106.7(2) . . ? C103 N104 Ru1 125.09(19) . . ? C105 N104 Ru1 128.05(18) . . ? C106 C105 N104 108.9(3) . . ? C106 C105 H105 125.5 . . ? N104 C105 H105 125.5 . . ? C105 C106 N102 106.0(3) . . ? C105 C106 H106 127.0 . . ? N102 C106 H106 127.0 . . ? C112 C107 C108 121.5(2) . . ? C112 C107 Ru1 72.53(14) . . ? C108 C107 Ru1 71.54(14) . . ? C112 C107 H107 118.7 . . ? C108 C107 H107 118.7 . . ? Ru1 C107 H107 118.7 . . ? C109 C108 C107 120.6(3) . . ? C109 C108 Ru1 71.76(15) . . ? C107 C108 Ru1 70.60(14) . . ? C109 C108 H108 119.0 . . ? C107 C108 H108 119.0 . . ? Ru1 C108 H108 119.0 . . ? C108 C109 C110 118.4(3) . . ? C108 C109 C116 121.9(3) . . ? C110 C109 C116 119.7(3) . . ? C108 C109 Ru1 71.22(15) . . ? C110 C109 Ru1 70.40(15) . . ? C116 C109 Ru1 128.5(2) . . ? C111 C110 C109 120.4(3) . . ? C111 C110 Ru1 70.62(15) . . ? C109 C110 Ru1 71.97(15) . . ? C111 C110 H110 119.2 . . ? C109 C110 H110 119.2 . . ? Ru1 C110 H110 119.2 . . ? C110 C111 C112 122.2(3) . . ? C110 C111 Ru1 71.99(15) . . ? C112 C111 Ru1 72.93(15) . . ? C110 C111 H111 118.4 . . ? C112 C111 H111 118.4 . . ? Ru1 C111 H111 118.4 . . ? C107 C112 C111 116.9(3) . . ? C107 C112 C113 124.2(2) . . ? C111 C112 C113 118.9(2) . . ? C107 C112 Ru1 70.33(15) . . ? C111 C112 Ru1 69.33(14) . . ? C113 C112 Ru1 128.99(18) . . ? C112 C113 C115 113.4(2) . . ? C112 C113 C114 110.0(2) . . ? C115 C113 C114 110.6(2) . . ? C112 C113 H113 107.5 . . ? C115 C113 H113 107.5 . . ? C114 C113 H113 107.5 . . ? C113 C114 H11A 109.5 . . ? C113 C114 H11B 109.5 . . ? H11A C114 H11B 109.5 . . ? C113 C114 H11C 109.5 . . ? H11A C114 H11C 109.5 . . ? H11B C114 H11C 109.5 . . ? C113 C115 H11D 109.5 . . ? C113 C115 H11E 109.5 . . ? H11D C115 H11E 109.5 . . ? C113 C115 H11F 109.5 . . ? H11D C115 H11F 109.5 . . ? H11E C115 H11F 109.5 . . ? C109 C116 H11G 109.5 . . ? C109 C116 H11H 109.5 . . ? H11G C116 H11H 109.5 . . ? C109 C116 H11I 109.5 . . ? H11G C116 H11I 109.5 . . ? H11H C116 H11I 109.5 . . ? C118 S117 Ru1 106.88(9) . . ? C129 C118 B119 110.8(2) . . ? C129 C118 B127 110.61(19) . . ? B119 C118 B127 62.42(16) . . ? C129 C118 B128 61.54(15) . . ? B119 C118 B128 113.04(19) . . ? B127 C118 B128 61.50(16) . . ? C129 C118 B120 61.54(16) . . ? B119 C118 B120 61.73(16) . . ? B127 C118 B120 113.1(2) . . ? B128 C118 B120 113.6(2) . . ? C129 C118 S117 118.51(17) . . ? B119 C118 S117 119.94(18) . . ? B127 C118 S117 122.10(17) . . ? B128 C118 S117 119.31(17) . . ? B120 C118 S117 116.09(16) . . ? C118 B119 B120 59.73(16) . . ? C118 B119 B123 105.6(2) . . ? B120 B119 B123 108.2(2) . . ? C118 B119 B122 105.4(2) . . ? B120 B119 B122 59.20(16) . . ? B123 B119 B122 60.52(16) . . ? C118 B119 B127 58.82(15) . . ? B120 B119 B127 108.5(2) . . ? B123 B119 B127 60.13(16) . . ? B122 B119 B127 108.3(2) . . ? C118 B119 H119 123.9 . . ? B120 B119 H119 121.4 . . ? B123 B119 H119 122.0 . . ? B122 B119 H119 122.3 . . ? B127 B119 H119 121.3 . . ? C129 B120 C118 56.83(15) . . ? C129 B120 B122 105.63(19) . . ? C118 B120 B122 105.54(19) . . ? C129 B120 B121 58.77(16) . . ? C118 B120 B121 104.77(19) . . ? B122 B120 B121 60.71(17) . . ? C129 B120 B119 104.48(19) . . ? C118 B120 B119 58.54(15) . . ? B122 B120 B119 60.58(17) . . ? B121 B120 B119 108.6(2) . . ? C129 B120 H120 124.6 . . ? C118 B120 H120 124.6 . . ? B122 B120 H120 122.0 . . ? B121 B120 H120 121.8 . . ? B119 B120 H120 122.0 . . ? C129 B121 B120 59.73(16) . . ? C129 B121 B124 105.2(2) . . ? B120 B121 B124 107.8(2) . . ? C129 B121 B122 105.3(2) . . ? B120 B121 B122 59.30(17) . . ? B124 B121 B122 60.13(16) . . ? C129 B121 B125 58.64(15) . . ? B120 B121 B125 108.4(2) . . ? B124 B121 B125 60.12(16) . . ? B122 B121 B125 108.1(2) . . ? C129 B121 H121 124.1 . . ? B120 B121 H121 121.4 . . ? B124 B121 H121 122.3 . . ? B122 B121 H121 122.5 . . ? B125 B121 H121 121.4 . . ? B120 B122 B119 60.22(16) . . ? B120 B122 B121 60.00(17) . . ? B119 B122 B121 107.7(2) . . ? B120 B122 B124 108.2(2) . . ? B119 B122 B124 107.7(2) . . ? B121 B122 B124 59.90(16) . . ? B120 B122 B123 108.3(2) . . ? B119 B122 B123 59.65(16) . . ? B121 B122 B123 108.0(2) . . ? B124 B122 B123 60.17(17) . . ? B120 B122 H122 121.4 . . ? B119 B122 H122 122.0 . . ? B121 B122 H122 121.9 . . ? B124 B122 H122 121.7 . . ? B123 B122 H122 121.7 . . ? B119 B123 B127 60.05(16) . . ? B119 B123 B126 107.8(2) . . ? B127 B123 B126 59.78(17) . . ? B119 B123 B122 59.83(16) . . ? B127 B123 B122 107.7(2) . . ? B126 B123 B122 107.6(2) . . ? B119 B123 B124 107.4(2) . . ? B127 B123 B124 107.4(2) . . ? B126 B123 B124 59.82(17) . . ? B122 B123 B124 59.67(16) . . ? B119 B123 H123 121.9 . . ? B127 B123 H123 121.9 . . ? B126 B123 H123 121.9 . . ? B122 B123 H123 122.0 . . ? B124 B123 H123 122.2 . . ? B121 B124 B122 59.97(16) . . ? B121 B124 B125 60.01(16) . . ? B122 B124 B125 107.9(2) . . ? B121 B124 B126 108.0(2) . . ? B122 B124 B126 108.1(2) . . ? B125 B124 B126 59.80(16) . . ? B121 B124 B123 108.0(2) . . ? B122 B124 B123 60.16(17) . . ? B125 B124 B123 107.7(2) . . ? B126 B124 B123 59.94(17) . . ? B121 B124 H124 121.7 . . ? B122 B124 H124 121.6 . . ? B125 B124 H124 121.9 . . ? B126 B124 H124 121.7 . . ? B123 B124 H124 121.8 . . ? C129 B125 B128 59.67(15) . . ? C129 B125 B126 105.6(2) . . ? B128 B125 B126 59.76(16) . . ? C129 B125 B121 58.89(16) . . ? B128 B125 B121 108.7(2) . . ? B126 B125 B121 108.1(2) . . ? C129 B125 B124 105.2(2) . . ? B128 B125 B124 108.1(2) . . ? B126 B125 B124 60.13(16) . . ? B121 B125 B124 59.87(16) . . ? C129 B125 H125 124.0 . . ? B128 B125 H125 121.1 . . ? B126 B125 H125 122.2 . . ? B121 B125 H125 121.4 . . ? B124 B125 H125 122.4 . . ? B128 B126 B127 59.73(16) . . ? B128 B126 B125 59.90(16) . . ? B127 B126 B125 107.4(2) . . ? B128 B126 B124 108.2(2) . . ? B127 B126 B124 107.9(2) . . ? B125 B126 B124 60.07(17) . . ? B128 B126 B123 108.1(2) . . ? B127 B126 B123 59.97(17) . . ? B125 B126 B123 108.1(2) . . ? B124 B126 B123 60.24(17) . . ? B128 B126 H126 121.7 . . ? B127 B126 H126 122.1 . . ? B125 B126 H126 121.9 . . ? B124 B126 H126 121.5 . . ? B123 B126 H126 121.5 . . ? C118 B127 B128 59.71(15) . . ? C118 B127 B126 105.6(2) . . ? B128 B127 B126 59.85(17) . . ? C118 B127 B119 58.75(15) . . ? B128 B127 B119 108.6(2) . . ? B126 B127 B119 108.0(2) . . ? C118 B127 B123 105.3(2) . . ? B128 B127 B123 108.4(2) . . ? B126 B127 B123 60.25(17) . . ? B119 B127 B123 59.82(16) . . ? C118 B127 H127 124.0 . . ? B128 B127 H127 121.0 . . ? B126 B127 H127 122.3 . . ? B119 B127 H127 121.6 . . ? B123 B127 H127 122.2 . . ? C118 B128 C129 56.94(14) . . ? C118 B128 B127 58.78(15) . . ? C129 B128 B127 104.76(19) . . ? C118 B128 B126 105.3(2) . . ? C129 B128 B126 105.2(2) . . ? B127 B128 B126 60.43(17) . . ? C118 B128 B125 104.57(19) . . ? C129 B128 B125 58.58(15) . . ? B127 B128 B125 108.3(2) . . ? B126 B128 B125 60.34(16) . . ? C118 B128 H128 124.6 . . ? C129 B128 H128 124.6 . . ? B127 B128 H128 121.9 . . ? B126 B128 H128 122.4 . . ? B125 B128 H128 122.1 . . ? C118 C129 B125 110.76(19) . . ? C118 C129 B121 110.8(2) . . ? B125 C129 B121 62.47(16) . . ? C118 C129 B128 61.53(15) . . ? B125 C129 B128 61.74(16) . . ? B121 C129 B128 113.28(19) . . ? C118 C129 B120 61.63(16) . . ? B125 C129 B120 113.0(2) . . ? B121 C129 B120 61.49(16) . . ? B128 C129 B120 113.6(2) . . ? C118 C129 S130 118.27(17) . . ? B125 C129 S130 121.36(18) . . ? B121 C129 S130 120.93(17) . . ? B128 C129 S130 117.80(17) . . ? B120 C129 S130 117.41(16) . . ? C129 S130 Ru1 106.56(9) . . ? N204 Ru2 C207 89.53(9) . . ? N204 Ru2 C208 115.36(9) . . ? C207 Ru2 C208 37.40(10) . . ? N204 Ru2 C211 118.16(9) . . ? C207 Ru2 C211 67.20(10) . . ? C208 Ru2 C211 79.66(10) . . ? N204 Ru2 C210 155.88(9) . . ? C207 Ru2 C210 79.22(10) . . ? C208 Ru2 C210 66.81(10) . . ? C211 Ru2 C210 37.74(10) . . ? N204 Ru2 C212 90.52(9) . . ? C207 Ru2 C212 37.85(10) . . ? C208 Ru2 C212 68.05(10) . . ? C211 Ru2 C212 37.06(10) . . ? C210 Ru2 C212 67.52(9) . . ? N204 Ru2 C209 152.82(10) . . ? C207 Ru2 C209 67.60(10) . . ? C208 Ru2 C209 37.54(11) . . ? C211 Ru2 C209 67.55(10) . . ? C210 Ru2 C209 36.77(11) . . ? C212 Ru2 C209 80.37(9) . . ? N204 Ru2 S217 86.01(6) . . ? C207 Ru2 S217 115.38(7) . . ? C208 Ru2 S217 89.44(7) . . ? C211 Ru2 S217 155.81(7) . . ? C210 Ru2 S217 118.07(7) . . ? C212 Ru2 S217 153.12(7) . . ? C209 Ru2 S217 90.68(7) . . ? N204 Ru2 S230 88.48(6) . . ? C207 Ru2 S230 154.29(7) . . ? C208 Ru2 S230 156.06(7) . . ? C211 Ru2 S230 91.36(7) . . ? C210 Ru2 S230 92.54(7) . . ? C212 Ru2 S230 116.53(7) . . ? C209 Ru2 S230 118.54(8) . . ? S217 Ru2 S230 90.04(2) . . ? N202 C201 H20A 109.5 . . ? N202 C201 H20B 109.5 . . ? H20A C201 H20B 109.5 . . ? N202 C201 H20C 109.5 . . ? H20A C201 H20C 109.5 . . ? H20B C201 H20C 109.5 . . ? C203 N202 C206 107.7(2) . . ? C203 N202 C201 126.5(2) . . ? C206 N202 C201 125.7(2) . . ? N204 C203 N202 110.0(2) . . ? N204 C203 H203 125.0 . . ? N202 C203 H203 125.0 . . ? C203 N204 C205 107.0(2) . . ? C203 N204 Ru2 129.58(18) . . ? C205 N204 Ru2 122.30(17) . . ? C206 C205 N204 108.8(2) . . ? C206 C205 H205 125.6 . . ? N204 C205 H205 125.6 . . ? C205 C206 N202 106.4(2) . . ? C205 C206 H206 126.8 . . ? N202 C206 H206 126.8 . . ? C208 C207 C212 121.2(2) . . ? C208 C207 Ru2 71.35(15) . . ? C212 C207 Ru2 72.41(14) . . ? C208 C207 H207 118.9 . . ? C212 C207 H207 118.9 . . ? Ru2 C207 H207 118.9 . . ? C207 C208 C209 120.8(2) . . ? C207 C208 Ru2 71.24(14) . . ? C209 C208 Ru2 72.62(15) . . ? C207 C208 H208 119.2 . . ? C209 C208 H208 119.2 . . ? Ru2 C208 H208 119.2 . . ? C210 C209 C208 118.0(2) . . ? C210 C209 C216 121.5(3) . . ? C208 C209 C216 120.4(3) . . ? C210 C209 Ru2 70.46(14) . . ? C208 C209 Ru2 69.84(14) . . ? C216 C209 Ru2 129.22(19) . . ? C209 C210 C211 121.6(2) . . ? C209 C210 Ru2 72.77(15) . . ? C211 C210 Ru2 71.09(14) . . ? C209 C210 H210 118.6 . . ? C211 C210 H210 118.6 . . ? Ru2 C210 H210 118.6 . . ? C212 C211 C210 120.8(2) . . ? C212 C211 Ru2 72.55(15) . . ? C210 C211 Ru2 71.16(15) . . ? C212 C211 H211 119.1 . . ? C210 C211 H211 119.1 . . ? Ru2 C211 H211 119.1 . . ? C211 C212 C207 117.6(2) . . ? C211 C212 C213 123.5(2) . . ? C207 C212 C213 118.9(2) . . ? C211 C212 Ru2 70.39(14) . . ? C207 C212 Ru2 69.74(14) . . ? C213 C212 Ru2 130.51(17) . . ? C215 C213 C212 113.8(2) . . ? C215 C213 C214 110.7(2) . . ? C212 C213 C214 109.5(2) . . ? C215 C213 H213 107.5 . . ? C212 C213 H213 107.5 . . ? C214 C213 H213 107.5 . . ? C213 C214 H21A 109.5 . . ? C213 C214 H21B 109.5 . . ? H21A C214 H21B 109.5 . . ? C213 C214 H21C 109.5 . . ? H21A C214 H21C 109.5 . . ? H21B C214 H21C 109.5 . . ? C213 C215 H21D 109.5 . . ? C213 C215 H21E 109.5 . . ? H21D C215 H21E 109.5 . . ? C213 C215 H21F 109.5 . . ? H21D C215 H21F 109.5 . . ? H21E C215 H21F 109.5 . . ? C209 C216 H21G 109.5 . . ? C209 C216 H21H 109.5 . . ? H21G C216 H21H 109.5 . . ? C209 C216 H21I 109.5 . . ? H21G C216 H21I 109.5 . . ? H21H C216 H21I 109.5 . . ? C218 S217 Ru2 106.40(9) . . ? C229 C218 B225 110.86(19) . . ? C229 C218 B219 110.71(19) . . ? B225 C218 B219 62.64(17) . . ? C229 C218 B228 61.61(15) . . ? B225 C218 B228 61.94(16) . . ? B219 C218 B228 113.7(2) . . ? C229 C218 B220 61.63(15) . . ? B225 C218 B220 113.2(2) . . ? B219 C218 B220 61.46(16) . . ? B228 C218 B220 114.0(2) . . ? C229 C218 S217 118.64(17) . . ? B225 C218 S217 120.81(18) . . ? B219 C218 S217 120.78(17) . . ? B228 C218 S217 117.37(17) . . ? B220 C218 S217 117.60(17) . . ? C218 B219 B220 59.70(15) . . ? C218 B219 B224 105.1(2) . . ? B220 B219 B224 108.2(2) . . ? C218 B219 B222 105.5(2) . . ? B220 B219 B222 59.69(17) . . ? B224 B219 B222 60.35(17) . . ? C218 B219 B225 58.50(16) . . ? B220 B219 B225 108.4(2) . . ? B224 B219 B225 59.96(17) . . ? B222 B219 B225 108.2(2) . . ? C218 B219 H219 124.2 . . ? B220 B219 H219 121.2 . . ? B224 B219 H219 122.2 . . ? B222 B219 H219 122.1 . . ? B225 B219 H219 121.5 . . ? C218 B220 C229 56.96(14) . . ? C218 B220 B222 105.5(2) . . ? C229 B220 B222 105.5(2) . . ? C218 B220 B219 58.84(16) . . ? C229 B220 B219 104.9(2) . . ? B222 B220 B219 60.54(17) . . ? C218 B220 B221 104.74(19) . . ? C229 B220 B221 58.63(15) . . ? B222 B220 B221 60.58(17) . . ? B219 B220 B221 108.6(2) . . ? C218 B220 H220 124.5 . . ? C229 B220 H220 124.5 . . ? B222 B220 H220 122.2 . . ? B219 B220 H220 121.8 . . ? B221 B220 H220 121.9 . . ? C229 B221 B220 59.69(15) . . ? C229 B221 B223 104.9(2) . . ? B220 B221 B223 107.6(2) . . ? C229 B221 B222 105.4(2) . . ? B220 B221 B222 59.46(16) . . ? B223 B221 B222 60.11(17) . . ? C229 B221 B227 58.53(15) . . ? B220 B221 B227 108.2(2) . . ? B223 B221 B227 59.83(16) . . ? B222 B221 B227 108.0(2) . . ? C229 B221 H221 124.2 . . ? B220 B221 H221 121.4 . . ? B223 B221 H221 122.6 . . ? B222 B221 H221 122.3 . . ? B227 B221 H221 121.6 . . ? B220 B222 B219 59.77(17) . . ? B220 B222 B224 107.6(2) . . ? B219 B222 B224 59.55(17) . . ? B220 B222 B221 59.96(16) . . ? B219 B222 B221 107.5(2) . . ? B224 B222 B221 107.9(2) . . ? B220 B222 B223 107.8(2) . . ? B219 B222 B223 107.6(2) . . ? B224 B222 B223 60.24(17) . . ? B221 B222 B223 59.84(17) . . ? B220 B222 H222 121.9 . . ? B219 B222 H222 122.2 . . ? B224 B222 H222 121.8 . . ? B221 B222 H222 121.9 . . ? B223 B222 H222 121.8 . . ? B227 B223 B221 60.29(16) . . ? B227 B223 B222 108.3(2) . . ? B221 B223 B222 60.06(17) . . ? B227 B223 B226 60.08(17) . . ? B221 B223 B226 108.4(2) . . ? B222 B223 B226 108.3(2) . . ? B227 B223 B224 107.8(2) . . ? B221 B223 B224 107.8(2) . . ? B222 B223 B224 59.85(17) . . ? B226 B223 B224 59.97(17) . . ? B227 B223 H223 121.6 . . ? B221 B223 H223 121.6 . . ? B222 B223 H223 121.6 . . ? B226 B223 H223 121.5 . . ? B224 B223 H223 122.0 . . ? B219 B224 B225 60.43(17) . . ? B219 B224 B222 60.10(17) . . ? B225 B224 B222 108.4(2) . . ? B219 B224 B226 108.3(2) . . ? B225 B224 B226 59.83(17) . . ? B222 B224 B226 108.2(2) . . ? B219 B224 B223 107.8(2) . . ? B225 B224 B223 107.6(2) . . ? B222 B224 B223 59.91(17) . . ? B226 B224 B223 59.86(17) . . ? B219 B224 H224 121.5 . . ? B225 B224 H224 121.7 . . ? B222 B224 H224 121.5 . . ? B226 B224 H224 121.6 . . ? B223 B224 H224 122.1 . . ? C218 B225 B228 59.61(16) . . ? C218 B225 B224 105.1(2) . . ? B228 B225 B224 108.5(2) . . ? C218 B225 B226 105.6(2) . . ? B228 B225 B226 59.91(17) . . ? B224 B225 B226 60.40(17) . . ? C218 B225 B219 58.86(15) . . ? B228 B225 B219 108.7(2) . . ? B224 B225 B219 59.60(17) . . ? B226 B225 B219 108.1(2) . . ? C218 B225 H225 124.1 . . ? B228 B225 H225 121.0 . . ? B224 B225 H225 122.3 . . ? B226 B225 H225 122.1 . . ? B219 B225 H225 121.5 . . ? B228 B226 B225 59.96(16) . . ? B228 B226 B227 59.89(17) . . ? B225 B226 B227 107.5(2) . . ? B228 B226 B223 108.0(2) . . ? B225 B226 B223 107.8(2) . . ? B227 B226 B223 59.80(17) . . ? B228 B226 B224 108.0(2) . . ? B225 B226 B224 59.78(17) . . ? B227 B226 B224 107.8(2) . . ? B223 B226 B224 60.18(17) . . ? B228 B226 H226 121.7 . . ? B225 B226 H226 122.0 . . ? B227 B226 H226 122.0 . . ? B223 B226 H226 121.7 . . ? B224 B226 H226 121.7 . . ? C229 B227 B228 59.66(16) . . ? C229 B227 B223 105.1(2) . . ? B228 B227 B223 108.1(2) . . ? C229 B227 B226 105.4(2) . . ? B228 B227 B226 59.74(17) . . ? B223 B227 B226 60.12(17) . . ? C229 B227 B221 58.75(16) . . ? B228 B227 B221 108.6(2) . . ? B223 B227 B221 59.88(17) . . ? B226 B227 B221 108.1(2) . . ? C229 B227 H227 124.1 . . ? B228 B227 H227 121.1 . . ? B223 B227 H227 122.4 . . ? B226 B227 H227 122.3 . . ? B221 B227 H227 121.4 . . ? C218 B228 C229 57.01(14) . . ? C218 B228 B226 104.84(19) . . ? C229 B228 B226 105.0(2) . . ? C218 B228 B225 58.46(15) . . ? C229 B228 B225 104.42(19) . . ? B226 B228 B225 60.13(17) . . ? C218 B228 B227 104.41(19) . . ? C229 B228 B227 58.45(16) . . ? B226 B228 B227 60.37(17) . . ? B225 B228 B227 108.0(2) . . ? C218 B228 H228 124.7 . . ? C229 B228 H228 124.7 . . ? B226 B228 H228 122.6 . . ? B225 B228 H228 122.2 . . ? B227 B228 H228 122.2 . . ? C218 C229 B227 110.6(2) . . ? C218 C229 B221 110.75(19) . . ? B227 C229 B221 62.71(16) . . ? C218 C229 B228 61.38(15) . . ? B227 C229 B228 61.88(16) . . ? B221 C229 B228 113.7(2) . . ? C218 C229 B220 61.41(15) . . ? B227 C229 B220 113.2(2) . . ? B221 C229 B220 61.68(16) . . ? B228 C229 B220 113.60(19) . . ? C218 C229 S230 118.49(17) . . ? B227 C229 S230 121.90(17) . . ? B221 C229 S230 120.02(18) . . ? B228 C229 S230 118.72(17) . . ? B220 C229 S230 116.31(17) . . ? C229 S230 Ru2 106.16(8) . . ? Cl12 C10 Cl11 111.64(19) . . ? Cl12 C10 Cl13 109.65(19) . . ? Cl11 C10 Cl13 109.94(19) . . ? Cl12 C10 H10 108.5 . . ? Cl11 C10 H10 108.5 . . ? Cl13 C10 H10 108.5 . . ? Cl22 C20 Cl23 110.74(16) . . ? Cl22 C20 Cl21 110.28(15) . . ? Cl23 C20 Cl21 110.35(17) . . ? Cl22 C20 H20 108.5 . . ? Cl23 C20 H20 108.5 . . ? Cl21 C20 H20 108.5 . . ? Cl33 C30 Cl31 111.37(18) . . ? Cl33 C30 Cl32 110.30(16) . . ? Cl31 C30 Cl32 109.88(18) . . ? Cl33 C30 H30 108.4 . . ? Cl31 C30 H30 108.4 . . ? Cl32 C30 H30 108.4 . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 70.79 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.360 _refine_diff_density_min -0.945 _refine_diff_density_rms 0.104