# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_publication_text _journal_name_full Adv.Synth.Catal. _journal_coden_cambridge 1366 _journal_year 2008 _journal_volume 350 _journal_page_first 1493 _publ_contact_author_name 'Xavier Frederic Le Goff' _publ_contact_author_address ;Laboratoire Heteroelements et Coordination Ecole Polytechnique, CNRS Route de Saclay F-91128 PALAISEAU CEDEX FRANCE ; _publ_contact_author_email xavier-frederic.legoff@polytechnique.edu loop_ _publ_author_name _publ_author_address A.Hijazi ;Laboratoire Heteroelements et Coordination Ecole Polytechnique, CNRS Route de Saclay F-91128 PALAISEAU CEDEX FRANCE ; K.Parkhomenko ;Institut de Chimie UMR 7177 4 rue Blaise Pascal 67000 Strasbourg FRANCE ; J.-P.Djukic ;Institut de Chimie UMR 7177 4 rue Blaise Pascal 67000 Strasbourg FRANCE ; A.Chemmi ;Institut de Chimie UMR 7177 4 rue Blaise Pascal 67000 Strasbourg FRANCE ; M.Pfeffer ;Institut de Chimie UMR 7177 4 rue Blaise Pascal 67000 Strasbourg FRANCE ; data_1d _database_code_depnum_ccdc_archive 'CCDC 683648' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety C40H36Cl2N2O4Ru2? _chemical_formula_sum 'C41 H38 Cl4 N2 O4 Ru2' _chemical_formula_weight 966.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P212121 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 10.845(1) _cell_length_b 15.601(1) _cell_length_c 27.808(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4704.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(1) _cell_measurement_reflns_used 9172 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 30.034 _exptl_crystal_description Needle _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.365 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1944 _exptl_absorpt_coefficient_mu 0.906 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7133 _exptl_absorpt_correction_T_max 0.9149 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(1) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40814 _diffrn_reflns_av_R_equivalents 0.0368 _diffrn_reflns_av_sigmaI/netI 0.0458 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 30.02 _reflns_number_total 13705 _reflns_number_gt 11962 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. One highly disordered CH2Cl2 molecule was accounted for using the Platon SQUEEZE function. ; _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^)+(0.0547P)^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 constr _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 -0.02(2) _refine_ls_number_reflns 13705 _refine_ls_number_parameters 455 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0402 _refine_ls_R_factor_gt 0.0335 _refine_ls_wR_factor_ref 0.0929 _refine_ls_wR_factor_gt 0.0905 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _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 0.27323(2) 1.024432(14) 0.234902(7) 0.02440(5) Uani 1 1 d . . . Ru2 Ru 0.09936(2) 0.936973(15) 0.130672(8) 0.02801(6) Uani 1 1 d . . . Cl2 Cl 0.17994(7) 0.88221(4) 0.21066(2) 0.02872(14) Uani 1 1 d . . . Cl1 Cl 0.18744(7) 1.07401(5) 0.15800(2) 0.03358(15) Uani 1 1 d . . . O1 O -0.1483(2) 0.99042(17) 0.17069(9) 0.0477(6) Uani 1 1 d . . . O2 O 0.0003(2) 0.77386(16) 0.08983(8) 0.0433(6) Uani 1 1 d . . . O3 O 0.5161(2) 0.99773(17) 0.18407(8) 0.0413(6) Uani 1 1 d . . . O4 O 0.3692(2) 0.96862(19) 0.33088(8) 0.0495(6) Uani 1 1 d . . . N1 N 0.2705(2) 0.90979(16) 0.09660(7) 0.0282(5) Uani 1 1 d . . . N2 N 0.1048(2) 1.06248(15) 0.26755(8) 0.0268(4) Uani 1 1 d . . . C1 C 0.0722(3) 0.9942(2) 0.06525(11) 0.0373(7) Uani 1 1 d . . . C2 C -0.0329(4) 1.0370(3) 0.04886(13) 0.0491(9) Uani 1 1 d . . . H2 H -0.1058 1.0356 0.0678 0.059 Uiso 1 1 calc R . . C3 C -0.0336(4) 1.0814(3) 0.00595(14) 0.0570(11) Uani 1 1 d . . . H3 H -0.1060 1.1102 -0.0044 0.068 Uiso 1 1 calc R . . C4 C 0.0732(5) 1.0836(3) -0.02213(14) 0.0601(12) Uani 1 1 d . . . H4 H 0.0734 1.1146 -0.0516 0.072 Uiso 1 1 calc R . . C5 C 0.1778(4) 1.0415(3) -0.00752(12) 0.0489(9) Uani 1 1 d . . . H5 H 0.2501 1.0429 -0.0268 0.059 Uiso 1 1 calc R . . C6 C 0.1773(3) 0.9963(2) 0.03604(10) 0.0368(7) Uani 1 1 d . . . C7 C 0.2849(3) 0.9456(2) 0.05246(10) 0.0324(6) Uani 1 1 d . . . C8 C 0.3923(3) 0.9323(2) 0.02656(10) 0.0387(7) Uani 1 1 d . . . H8 H 0.4028 0.9588 -0.0039 0.046 Uiso 1 1 calc R . . C9 C 0.4842(3) 0.8804(2) 0.04499(10) 0.0357(7) Uani 1 1 d . . . C10 C 0.4683(3) 0.8435(2) 0.09047(10) 0.0288(6) Uani 1 1 d . . . C11 C 0.3614(3) 0.85953(19) 0.11429(9) 0.0268(6) Uani 1 1 d . . . H11 H 0.3499 0.8341 0.1450 0.032 Uiso 1 1 calc R . . C12 C 0.6044(4) 0.8590(3) 0.01890(11) 0.0471(9) Uani 1 1 d . . . H12A H 0.5852 0.8302 -0.0119 0.057 Uiso 1 1 calc R . . H12B H 0.6492 0.9127 0.0116 0.057 Uiso 1 1 calc R . . C13 C 0.6845(3) 0.8020(3) 0.04866(11) 0.0478(9) Uani 1 1 d . . . H13 H 0.7662 0.7881 0.0339 0.057 Uiso 1 1 calc R . . C14 C 0.6138(3) 0.7235(2) 0.06930(11) 0.0396(7) Uani 1 1 d . . . C15 C 0.5698(3) 0.7889(2) 0.10970(10) 0.0342(7) Uani 1 1 d . . . H15 H 0.5578 0.7648 0.1427 0.041 Uiso 1 1 calc R . . C16 C 0.6912(3) 0.8380(3) 0.10073(11) 0.0416(8) Uani 1 1 d . . . H16A H 0.7622 0.8169 0.1197 0.050 Uiso 1 1 calc R . . H16B H 0.6834 0.9011 0.1029 0.050 Uiso 1 1 calc R . . C17 C 0.5173(4) 0.6817(3) 0.03830(13) 0.0517(10) Uani 1 1 d . . . H17A H 0.5573 0.6432 0.0152 0.078 Uiso 1 1 calc R . . H17B H 0.4711 0.7258 0.0209 0.078 Uiso 1 1 calc R . . H17C H 0.4607 0.6487 0.0586 0.078 Uiso 1 1 calc R . . C18 C 0.7006(4) 0.6557(3) 0.09043(14) 0.0544(10) Uani 1 1 d . . . H18A H 0.6539 0.6174 0.1116 0.082 Uiso 1 1 calc R . . H18B H 0.7658 0.6841 0.1090 0.082 Uiso 1 1 calc R . . H18C H 0.7377 0.6224 0.0643 0.082 Uiso 1 1 calc R . . C19 C 0.3120(3) 1.14973(19) 0.25080(9) 0.0287(6) Uani 1 1 d . . . C20 C 0.4232(3) 1.1938(2) 0.24517(10) 0.0354(7) Uani 1 1 d . . . H20 H 0.4944 1.1632 0.2351 0.043 Uiso 1 1 calc R . . C21 C 0.4322(3) 1.2816(2) 0.25402(11) 0.0377(7) Uani 1 1 d . . . H21 H 0.5086 1.3103 0.2498 0.045 Uiso 1 1 calc R . . C22 C 0.3287(3) 1.3267(2) 0.26899(11) 0.0367(7) Uani 1 1 d . . . H22 H 0.3341 1.3865 0.2750 0.044 Uiso 1 1 calc R . . C23 C 0.2193(3) 1.28502(19) 0.27511(10) 0.0334(6) Uani 1 1 d . . . H23 H 0.1487 1.3164 0.2851 0.040 Uiso 1 1 calc R . . C24 C 0.2093(3) 1.19622(18) 0.26686(10) 0.0291(6) Uani 1 1 d . . . C25 C 0.0958(3) 1.14828(18) 0.27579(9) 0.0285(6) Uani 1 1 d . . . C26 C -0.0139(3) 1.1829(2) 0.29340(11) 0.0361(7) Uani 1 1 d . . . H26 H -0.0209 1.2430 0.2982 0.043 Uiso 1 1 calc R . . C27 C -0.1130(3) 1.1295(2) 0.30402(10) 0.0332(6) Uani 1 1 d . . . C28 C -0.1001(3) 1.04116(18) 0.29788(9) 0.0285(6) Uani 1 1 d . . . C29 C 0.0100(3) 1.01079(19) 0.27839(9) 0.0276(6) Uani 1 1 d . . . H29 H 0.0182 0.9511 0.2725 0.033 Uiso 1 1 calc R . . C30 C -0.2339(3) 1.1610(2) 0.32411(13) 0.0437(8) Uani 1 1 d . . . H30A H -0.2722 1.2014 0.3010 0.052 Uiso 1 1 calc R . . H30B H -0.2187 1.1923 0.3545 0.052 Uiso 1 1 calc R . . C31 C -0.3221(3) 1.0867(2) 0.33358(11) 0.0395(7) Uani 1 1 d . . . H31 H -0.4054 1.1033 0.3459 0.047 Uiso 1 1 calc R . . C32 C -0.2580(3) 1.0127(2) 0.36114(10) 0.0379(7) Uani 1 1 d . . . C33 C -0.2058(3) 0.9856(2) 0.31082(10) 0.0311(6) Uani 1 1 d . . . H33 H -0.1952 0.9227 0.3051 0.037 Uiso 1 1 calc R . . C34 C -0.3226(3) 1.0276(2) 0.28915(10) 0.0350(6) Uani 1 1 d . . . H34A H -0.3083 1.0577 0.2583 0.042 Uiso 1 1 calc R . . H34B H -0.3948 0.9889 0.2872 0.042 Uiso 1 1 calc R . . C35 C -0.3495(4) 0.9485(3) 0.38074(12) 0.0496(9) Uani 1 1 d . . . H35A H -0.3050 0.9012 0.3962 0.074 Uiso 1 1 calc R . . H35B H -0.3998 0.9259 0.3543 0.074 Uiso 1 1 calc R . . H35C H -0.4029 0.9766 0.4044 0.074 Uiso 1 1 calc R . . C36 C -0.1695(4) 1.0349(3) 0.40155(12) 0.0568(11) Uani 1 1 d . . . H36A H -0.2161 1.0573 0.4290 0.085 Uiso 1 1 calc R . . H36B H -0.1109 1.0783 0.3904 0.085 Uiso 1 1 calc R . . H36C H -0.1245 0.9833 0.4113 0.085 Uiso 1 1 calc R . . C37 C 0.0355(3) 0.8359(2) 0.10625(11) 0.0328(6) Uani 1 1 d . . . C38 C -0.0552(3) 0.9693(2) 0.15618(11) 0.0359(7) Uani 1 1 d . . . C39 C 0.4252(3) 1.00509(19) 0.20386(10) 0.0290(6) Uani 1 1 d . . . C40 C 0.3345(3) 0.9890(2) 0.29425(11) 0.0324(6) 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 0.02102(9) 0.02548(10) 0.02671(10) -0.00106(8) -0.00038(8) 0.00067(9) Ru2 0.02474(10) 0.02848(11) 0.03080(11) -0.00398(9) -0.00249(9) -0.00145(9) Cl2 0.0291(3) 0.0261(3) 0.0310(3) -0.0020(3) 0.0039(3) -0.0002(3) Cl1 0.0381(4) 0.0301(4) 0.0325(3) -0.0006(3) -0.0059(3) -0.0018(3) O1 0.0299(12) 0.0525(16) 0.0609(14) -0.0117(12) 0.0039(11) 0.0054(11) O2 0.0395(13) 0.0406(14) 0.0497(13) -0.0114(11) 0.0020(11) -0.0051(11) O3 0.0263(11) 0.0551(15) 0.0426(12) -0.0054(10) 0.0023(9) 0.0016(10) O4 0.0432(14) 0.0694(17) 0.0359(11) 0.0114(11) -0.0053(10) 0.0082(13) N1 0.0289(11) 0.0316(12) 0.0241(10) -0.0018(9) -0.0007(9) -0.0016(11) N2 0.0247(10) 0.0269(11) 0.0287(10) -0.0022(10) -0.0005(9) 0.0008(10) C1 0.0428(18) 0.0350(17) 0.0340(14) -0.0041(12) -0.0131(13) -0.0012(14) C2 0.0421(19) 0.058(2) 0.0469(19) -0.0004(17) -0.0184(15) 0.0028(18) C3 0.060(3) 0.058(3) 0.054(2) 0.0013(18) -0.0267(19) 0.010(2) C4 0.077(3) 0.060(3) 0.0437(19) 0.0127(18) -0.026(2) -0.003(2) C5 0.056(2) 0.055(2) 0.0356(16) 0.0036(14) -0.0087(15) -0.0081(18) C6 0.0438(17) 0.0350(17) 0.0315(14) -0.0005(12) -0.0104(13) -0.0064(14) C7 0.0341(15) 0.0357(16) 0.0273(12) -0.0024(11) -0.0034(11) -0.0084(13) C8 0.0425(17) 0.0468(19) 0.0269(13) 0.0038(13) 0.0024(12) -0.0096(17) C9 0.0325(16) 0.0447(18) 0.0298(14) -0.0039(13) 0.0008(12) -0.0090(14) C10 0.0285(14) 0.0320(15) 0.0258(13) -0.0063(11) 0.0024(10) -0.0072(12) C11 0.0283(13) 0.0296(14) 0.0226(12) -0.0019(10) -0.0012(10) -0.0036(11) C12 0.046(2) 0.064(2) 0.0319(15) 0.0004(15) 0.0152(15) -0.0060(19) C13 0.0285(15) 0.080(3) 0.0348(16) -0.0021(17) 0.0073(13) -0.0049(18) C14 0.0332(16) 0.051(2) 0.0344(15) -0.0040(14) 0.0023(13) 0.0061(15) C15 0.0279(14) 0.0482(19) 0.0266(13) 0.0001(12) 0.0040(11) -0.0042(13) C16 0.0263(15) 0.059(2) 0.0393(16) -0.0052(15) 0.0036(12) -0.0031(15) C17 0.066(3) 0.047(2) 0.0414(18) -0.0136(16) -0.0011(17) 0.005(2) C18 0.047(2) 0.066(3) 0.0502(19) -0.0110(18) 0.0057(16) 0.020(2) C19 0.0303(14) 0.0291(14) 0.0267(12) -0.0019(11) -0.0025(10) -0.0018(12) C20 0.0309(16) 0.0375(16) 0.0379(15) -0.0034(13) 0.0007(12) -0.0041(13) C21 0.0369(17) 0.0376(17) 0.0387(16) 0.0024(13) -0.0042(12) -0.0111(14) C22 0.0465(18) 0.0266(15) 0.0370(15) 0.0039(12) -0.0085(14) -0.0101(13) C23 0.0365(15) 0.0272(14) 0.0366(15) 0.0014(11) -0.0063(13) 0.0032(13) C24 0.0326(15) 0.0269(13) 0.0279(12) 0.0042(11) -0.0011(12) 0.0007(11) C25 0.0287(13) 0.0248(13) 0.0321(13) -0.0023(10) 0.0007(11) 0.0033(12) C26 0.0345(16) 0.0256(15) 0.0481(17) -0.0049(13) 0.0006(13) 0.0052(13) C27 0.0245(14) 0.0367(16) 0.0383(15) -0.0074(12) 0.0005(12) 0.0031(12) C28 0.0241(12) 0.0335(16) 0.0278(12) -0.0057(10) -0.0014(11) 0.0029(12) C29 0.0256(13) 0.0253(14) 0.0317(13) -0.0058(11) -0.0007(10) 0.0039(11) C30 0.0327(16) 0.0417(19) 0.0567(19) -0.0109(15) 0.0059(15) 0.0046(15) C31 0.0299(15) 0.0465(19) 0.0421(17) -0.0072(14) 0.0116(13) 0.0051(14) C32 0.0316(15) 0.0509(19) 0.0312(14) -0.0023(13) 0.0027(11) -0.0005(14) C33 0.0288(15) 0.0327(15) 0.0316(13) -0.0064(12) 0.0013(11) 0.0016(13) C34 0.0282(14) 0.0440(17) 0.0328(14) -0.0047(14) -0.0013(11) 0.0002(14) C35 0.0422(19) 0.063(3) 0.0440(17) 0.0074(16) 0.0104(15) -0.0023(18) C36 0.060(2) 0.078(3) 0.0331(16) -0.0077(17) -0.0032(15) -0.009(2) C37 0.0250(14) 0.0379(17) 0.0354(15) -0.0038(13) 0.0017(12) -0.0029(13) C38 0.0313(15) 0.0353(16) 0.0412(15) -0.0057(14) -0.0048(12) -0.0038(14) C39 0.0247(14) 0.0330(15) 0.0294(13) -0.0021(11) -0.0021(10) 0.0003(11) C40 0.0243(13) 0.0351(16) 0.0377(15) 0.0009(13) 0.0022(11) 0.0024(12) _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 C40 1.863(3) . ? Ru1 C39 1.885(3) . ? Ru1 C19 2.048(3) . ? Ru1 N2 2.124(2) . ? Ru1 Cl1 2.4570(7) . ? Ru1 Cl2 2.5301(7) . ? Ru2 C37 1.851(3) . ? Ru2 C38 1.889(3) . ? Ru2 C1 2.048(3) . ? Ru2 N1 2.126(3) . ? Ru2 Cl1 2.4618(8) . ? Ru2 Cl2 2.5380(7) . ? O1 C38 1.136(4) . ? O2 C37 1.137(4) . ? O3 C39 1.135(3) . ? O4 C40 1.132(3) . ? N1 C11 1.352(4) . ? N1 C7 1.358(4) . ? N2 C29 1.341(4) . ? N2 C25 1.362(4) . ? C1 C2 1.397(5) . ? C1 C6 1.400(5) . ? C2 C3 1.379(5) . ? C2 H2 0.9500 . ? C3 C4 1.397(7) . ? C3 H3 0.9500 . ? C4 C5 1.373(6) . ? C4 H4 0.9500 . ? C5 C6 1.401(5) . ? C5 H5 0.9500 . ? C6 C7 1.482(5) . ? C7 C8 1.385(4) . ? C8 C9 1.382(5) . ? C8 H8 0.9500 . ? C9 C10 1.400(4) . ? C9 C12 1.529(5) . ? C10 C11 1.358(4) . ? C10 C15 1.491(4) . ? C11 H11 0.9500 . ? C12 C13 1.493(6) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.555(5) . ? C13 C16 1.555(5) . ? C13 H13 1.0000 . ? C14 C17 1.505(5) . ? C14 C18 1.533(5) . ? C14 C15 1.591(4) . ? C15 C16 1.543(4) . ? C15 H15 1.0000 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? 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 C20 1.397(4) . ? C19 C24 1.402(4) . ? C20 C21 1.395(5) . ? C20 H20 0.9500 . ? C21 C22 1.388(5) . ? C21 H21 0.9500 . ? C22 C23 1.363(5) . ? C22 H22 0.9500 . ? C23 C24 1.408(4) . ? C23 H23 0.9500 . ? C24 C25 1.461(4) . ? C25 C26 1.395(4) . ? C26 C27 1.392(4) . ? C26 H26 0.9500 . ? C27 C28 1.395(4) . ? C27 C30 1.508(4) . ? C28 C29 1.395(4) . ? C28 C33 1.481(4) . ? C29 H29 0.9500 . ? C30 C31 1.527(5) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C34 1.541(4) . ? C31 C32 1.550(5) . ? C31 H31 1.0000 . ? C32 C35 1.513(5) . ? C32 C36 1.517(5) . ? C32 C33 1.568(4) . ? C33 C34 1.548(4) . ? C33 H33 1.0000 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? 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 C40 Ru1 C39 92.67(12) . . ? C40 Ru1 C19 91.08(12) . . ? C39 Ru1 C19 94.14(12) . . ? C40 Ru1 N2 90.62(11) . . ? C39 Ru1 N2 172.89(11) . . ? C19 Ru1 N2 79.49(11) . . ? C40 Ru1 Cl1 178.13(9) . . ? C39 Ru1 Cl1 89.02(8) . . ? C19 Ru1 Cl1 88.01(8) . . ? N2 Ru1 Cl1 87.61(6) . . ? C40 Ru1 Cl2 96.80(10) . . ? C39 Ru1 Cl2 95.01(9) . . ? C19 Ru1 Cl2 167.63(9) . . ? N2 Ru1 Cl2 90.86(6) . . ? Cl1 Ru1 Cl2 83.84(2) . . ? C37 Ru2 C38 91.92(13) . . ? C37 Ru2 C1 89.51(13) . . ? C38 Ru2 C1 95.13(14) . . ? C37 Ru2 N1 89.60(11) . . ? C38 Ru2 N1 174.35(12) . . ? C1 Ru2 N1 79.44(11) . . ? C37 Ru2 Cl1 176.43(10) . . ? C38 Ru2 Cl1 89.80(10) . . ? C1 Ru2 Cl1 87.22(9) . . ? N1 Ru2 Cl1 88.40(7) . . ? C37 Ru2 Cl2 99.42(10) . . ? C38 Ru2 Cl2 93.81(10) . . ? C1 Ru2 Cl2 167.14(10) . . ? N1 Ru2 Cl2 91.31(6) . . ? Cl1 Ru2 Cl2 83.58(2) . . ? Ru1 Cl2 Ru2 94.36(2) . . ? Ru1 Cl1 Ru2 98.18(3) . . ? C11 N1 C7 118.9(3) . . ? C11 N1 Ru2 126.15(18) . . ? C7 N1 Ru2 114.9(2) . . ? C29 N2 C25 119.9(2) . . ? C29 N2 Ru1 125.96(18) . . ? C25 N2 Ru1 114.11(19) . . ? C2 C1 C6 117.6(3) . . ? C2 C1 Ru2 128.0(3) . . ? C6 C1 Ru2 114.1(2) . . ? C3 C2 C1 121.8(4) . . ? C3 C2 H2 119.1 . . ? C1 C2 H2 119.1 . . ? C2 C3 C4 119.5(4) . . ? C2 C3 H3 120.3 . . ? C4 C3 H3 120.3 . . ? C5 C4 C3 120.5(3) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? C4 C5 C6 119.6(4) . . ? C4 C5 H5 120.2 . . ? C6 C5 H5 120.2 . . ? C1 C6 C5 121.1(3) . . ? C1 C6 C7 116.7(3) . . ? C5 C6 C7 122.1(3) . . ? N1 C7 C8 120.3(3) . . ? N1 C7 C6 114.0(3) . . ? C8 C7 C6 125.6(3) . . ? C9 C8 C7 120.1(3) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? C8 C9 C10 119.1(3) . . ? C8 C9 C12 124.5(3) . . ? C10 C9 C12 116.3(3) . . ? C11 C10 C9 118.0(3) . . ? C11 C10 C15 124.1(3) . . ? C9 C10 C15 117.9(3) . . ? N1 C11 C10 123.5(3) . . ? N1 C11 H11 118.3 . . ? C10 C11 H11 118.3 . . ? C13 C12 C9 111.3(3) . . ? C13 C12 H12A 109.4 . . ? C9 C12 H12A 109.4 . . ? C13 C12 H12B 109.4 . . ? C9 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? C12 C13 C14 112.7(3) . . ? C12 C13 C16 109.2(3) . . ? C14 C13 C16 87.9(2) . . ? C12 C13 H13 114.7 . . ? C14 C13 H13 114.7 . . ? C16 C13 H13 114.7 . . ? C17 C14 C18 110.3(3) . . ? C17 C14 C13 118.2(3) . . ? C18 C14 C13 112.4(3) . . ? C17 C14 C15 118.3(3) . . ? C18 C14 C15 110.9(3) . . ? C13 C14 C15 84.5(3) . . ? C10 C15 C16 106.8(3) . . ? C10 C15 C14 109.5(2) . . ? C16 C15 C14 87.1(2) . . ? C10 C15 H15 116.5 . . ? C16 C15 H15 116.5 . . ? C14 C15 H15 116.5 . . ? C15 C16 C13 86.1(2) . . ? C15 C16 H16A 114.3 . . ? C13 C16 H16A 114.3 . . ? C15 C16 H16B 114.3 . . ? C13 C16 H16B 114.3 . . ? H16A C16 H16B 111.4 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C14 C18 H18A 109.5 . . ? C14 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C14 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C24 117.9(3) . . ? C20 C19 Ru1 128.5(2) . . ? C24 C19 Ru1 113.5(2) . . ? C21 C20 C19 121.6(3) . . ? C21 C20 H20 119.2 . . ? C19 C20 H20 119.2 . . ? C22 C21 C20 119.6(3) . . ? C22 C21 H21 120.2 . . ? C20 C21 H21 120.2 . . ? C23 C22 C21 120.0(3) . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C22 C23 C24 121.0(3) . . ? C22 C23 H23 119.5 . . ? C24 C23 H23 119.5 . . ? C19 C24 C23 119.9(3) . . ? C19 C24 C25 117.3(3) . . ? C23 C24 C25 122.7(3) . . ? N2 C25 C26 120.1(3) . . ? N2 C25 C24 114.5(3) . . ? C26 C25 C24 125.4(3) . . ? C27 C26 C25 120.1(3) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C26 C27 C28 119.2(3) . . ? C26 C27 C30 123.7(3) . . ? C28 C27 C30 117.1(3) . . ? C29 C28 C27 117.9(3) . . ? C29 C28 C33 123.9(3) . . ? C27 C28 C33 118.1(3) . . ? N2 C29 C28 122.7(3) . . ? N2 C29 H29 118.7 . . ? C28 C29 H29 118.7 . . ? C27 C30 C31 111.1(3) . . ? C27 C30 H30A 109.4 . . ? C31 C30 H30A 109.4 . . ? C27 C30 H30B 109.4 . . ? C31 C30 H30B 109.4 . . ? H30A C30 H30B 108.0 . . ? C30 C31 C34 108.5(3) . . ? C30 C31 C32 111.7(3) . . ? C34 C31 C32 87.3(2) . . ? C30 C31 H31 115.3 . . ? C34 C31 H31 115.3 . . ? C32 C31 H31 115.3 . . ? C35 C32 C36 107.4(3) . . ? C35 C32 C31 112.1(3) . . ? C36 C32 C31 118.7(3) . . ? C35 C32 C33 112.3(3) . . ? C36 C32 C33 119.6(3) . . ? C31 C32 C33 85.5(2) . . ? C28 C33 C34 106.9(2) . . ? C28 C33 C32 109.8(2) . . ? C34 C33 C32 86.4(2) . . ? C28 C33 H33 116.6 . . ? C34 C33 H33 116.6 . . ? C32 C33 H33 116.6 . . ? C31 C34 C33 86.5(2) . . ? C31 C34 H34A 114.2 . . ? C33 C34 H34A 114.2 . . ? C31 C34 H34B 114.2 . . ? C33 C34 H34B 114.2 . . ? H34A C34 H34B 111.4 . . ? C32 C35 H35A 109.5 . . ? C32 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C32 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C32 C36 H36A 109.5 . . ? C32 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C32 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O2 C37 Ru2 177.1(3) . . ? O1 C38 Ru2 178.3(3) . . ? O3 C39 Ru1 176.3(3) . . ? O4 C40 Ru1 178.2(3) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 30.02 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.439 _refine_diff_density_min -0.656 _refine_diff_density_rms 0.111 # Attachment 'djukic_submitted.cif' data_1b _database_code_depnum_ccdc_archive 'CCDC 709294' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H19 N' _chemical_formula_sum 'C18 H19 N' _chemical_formula_weight 249.34 _chemical_absolute_configuration rm 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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_int_tables_number 5 _symmetry_space_group_name_Hall 'C 2Y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 17.9479(6) _cell_length_b 6.2856(4) _cell_length_c 12.5093(7) _cell_angle_alpha 90.00 _cell_angle_beta 93.780(3) _cell_angle_gamma 90.00 _cell_volume 1408.15(13) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3291 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 30.034 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.50 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.176 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 536 _exptl_absorpt_coefficient_mu 0.068 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5637 _diffrn_reflns_av_R_equivalents 0.0614 _diffrn_reflns_av_sigmaI/netI 0.0536 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 30.05 _reflns_number_total 2229 _reflns_number_gt 1969 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo (Nonius B.V., 1998)' _computing_data_reduction 'Denzo (Nonius B.V., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON 98 (Spek, 1998)' _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^)+(0.0658P)^2^+0.1745P] 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 SHELXL _refine_ls_extinction_coef 0.030(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -10(10) _refine_ls_number_reflns 2229 _refine_ls_number_parameters 175 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0504 _refine_ls_R_factor_gt 0.0432 _refine_ls_wR_factor_ref 0.1209 _refine_ls_wR_factor_gt 0.1155 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.18173(12) 0.2801(4) 0.82649(14) 0.0476(5) Uani 1 1 d . . . H1 H 0.1998 0.1418 0.8116 0.057 Uiso 1 1 calc R . . C2 C 0.18096(15) 0.3488(5) 0.93206(16) 0.0633(8) Uani 1 1 d . . . H2 H 0.1993 0.2580 0.9885 0.076 Uiso 1 1 calc R . . C3 C 0.15389(12) 0.5466(5) 0.95555(15) 0.0529(6) Uani 1 1 d . . . H3 H 0.1519 0.5907 1.0279 0.064 Uiso 1 1 calc R . . C4 C 0.12964(11) 0.6803(4) 0.87331(15) 0.0504(6) Uani 1 1 d . . . H4 H 0.1118 0.8185 0.8888 0.060 Uiso 1 1 calc R . . C5 C 0.13126(10) 0.6133(4) 0.76733(14) 0.0436(5) Uani 1 1 d . . . H5 H 0.1149 0.7071 0.7110 0.052 Uiso 1 1 calc R . . C6 C 0.15644(8) 0.4112(3) 0.74291(12) 0.0285(4) Uani 1 1 d . . . C7 C 0.15592(7) 0.3318(3) 0.63058(11) 0.0259(3) Uani 1 1 d . . . C8 C 0.12292(8) 0.4454(3) 0.54375(12) 0.0270(3) Uani 1 1 d . . . H8 H 0.1011 0.5807 0.5548 0.032 Uiso 1 1 calc R . . C9 C 0.12203(8) 0.3602(3) 0.44159(12) 0.0258(3) Uani 1 1 d . . . C10 C 0.15498(7) 0.1612(3) 0.42772(11) 0.0245(3) Uani 1 1 d . . . C11 C 0.18635(8) 0.0596(3) 0.51823(11) 0.0279(3) Uani 1 1 d . . . H11 H 0.2087 -0.0756 0.5093 0.034 Uiso 1 1 calc R . . C12 C 0.08613(10) 0.4693(3) 0.34285(13) 0.0348(4) Uani 1 1 d . . . H12A H 0.1087 0.6118 0.3352 0.042 Uiso 1 1 calc R . . H12B H 0.0321 0.4885 0.3514 0.042 Uiso 1 1 calc R . . C13 C 0.09690(10) 0.3387(3) 0.24271(13) 0.0364(4) Uani 1 1 d . . . H13 H 0.0770 0.4048 0.1739 0.044 Uiso 1 1 calc R . . C14 C 0.17983(10) 0.2651(4) 0.24498(12) 0.0389(4) Uani 1 1 d . . . H14A H 0.1966 0.2218 0.1744 0.047 Uiso 1 1 calc R . . H14B H 0.2156 0.3648 0.2820 0.047 Uiso 1 1 calc R . . C15 C 0.15569(7) 0.0771(3) 0.31581(11) 0.0284(3) Uani 1 1 d . . . H15 H 0.1817 -0.0618 0.3067 0.034 Uiso 1 1 calc R . . C16 C 0.07543(8) 0.1002(3) 0.25801(12) 0.0316(4) Uani 1 1 d . . . C17 C 0.00784(8) 0.0487(4) 0.32158(15) 0.0384(4) Uani 1 1 d . . . H17A H -0.0380 0.0878 0.2793 0.058 Uiso 1 1 calc R . . H17B H 0.0111 0.1292 0.3888 0.058 Uiso 1 1 calc R . . H17C H 0.0071 -0.1040 0.3374 0.058 Uiso 1 1 calc R . . C18 C 0.06849(10) -0.0203(4) 0.15160(14) 0.0438(5) Uani 1 1 d . . . H18A H 0.0619 -0.1724 0.1654 0.066 Uiso 1 1 calc R . . H18B H 0.1139 0.0011 0.1134 0.066 Uiso 1 1 calc R . . H18C H 0.0252 0.0331 0.1078 0.066 Uiso 1 1 calc R . . N1 N 0.18711(7) 0.1404(3) 0.61778(10) 0.0290(3) 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 C1 0.0734(13) 0.0403(12) 0.0301(8) 0.0049(9) 0.0097(8) 0.0134(11) C2 0.1010(19) 0.0605(18) 0.0289(9) 0.0073(11) 0.0093(10) 0.0207(16) C3 0.0633(11) 0.0639(16) 0.0326(8) -0.0082(11) 0.0105(8) 0.0048(13) C4 0.0548(11) 0.0526(15) 0.0435(10) -0.0161(10) 0.0009(8) 0.0116(11) C5 0.0467(9) 0.0455(13) 0.0376(9) -0.0071(9) -0.0048(7) 0.0128(9) C6 0.0235(6) 0.0339(9) 0.0284(7) 0.0005(7) 0.0029(5) -0.0010(6) C7 0.0217(6) 0.0282(8) 0.0280(6) 0.0019(7) 0.0032(5) -0.0011(6) C8 0.0270(6) 0.0219(8) 0.0322(7) 0.0015(7) 0.0024(5) 0.0021(6) C9 0.0254(6) 0.0238(8) 0.0279(7) 0.0031(6) -0.0004(5) -0.0026(6) C10 0.0214(5) 0.0245(8) 0.0278(6) 0.0006(6) 0.0023(5) -0.0004(6) C11 0.0251(6) 0.0267(8) 0.0320(7) 0.0015(7) 0.0022(5) 0.0037(6) C12 0.0458(8) 0.0247(8) 0.0330(8) 0.0033(7) -0.0045(6) 0.0029(7) C13 0.0494(9) 0.0296(10) 0.0292(7) 0.0045(7) -0.0048(6) -0.0009(8) C14 0.0438(9) 0.0442(12) 0.0289(7) 0.0011(8) 0.0045(6) -0.0108(8) C15 0.0257(6) 0.0301(8) 0.0296(7) -0.0010(7) 0.0025(5) -0.0004(6) C16 0.0314(7) 0.0292(9) 0.0333(7) -0.0016(7) -0.0039(5) -0.0005(6) C17 0.0262(7) 0.0324(9) 0.0561(10) -0.0048(9) -0.0014(6) 0.0007(7) C18 0.0499(10) 0.0410(11) 0.0388(9) -0.0079(9) -0.0089(7) -0.0002(9) N1 0.0282(5) 0.0304(8) 0.0284(6) 0.0024(6) 0.0017(4) 0.0040(6) _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 C6 1.384(3) . ? C1 C2 1.390(3) . ? C1 H1 0.9500 . ? C2 C3 1.374(4) . ? C2 H2 0.9500 . ? C3 C4 1.377(3) . ? C3 H3 0.9500 . ? C4 C5 1.393(2) . ? C4 H4 0.9500 . ? C5 C6 1.389(3) . ? C5 H5 0.9500 . ? C6 C7 1.491(2) . ? C7 N1 1.341(2) . ? C7 C8 1.398(2) . ? C8 C9 1.385(2) . ? C8 H8 0.9500 . ? C9 C10 1.399(2) . ? C9 C12 1.519(2) . ? C10 C11 1.387(2) . ? C10 C15 1.4974(19) . ? C11 N1 1.3440(19) . ? C11 H11 0.9500 . ? C12 C13 1.521(2) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.557(3) . ? C13 C16 1.563(3) . ? C13 H13 1.0000 . ? C14 C15 1.556(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.575(2) . ? C15 H15 1.0000 . ? C16 C17 1.528(2) . ? C16 C18 1.529(2) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 C1 C2 120.6(2) . . ? C6 C1 H1 119.7 . . ? C2 C1 H1 119.7 . . ? C3 C2 C1 120.7(2) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 C4 119.45(19) . . ? C2 C3 H3 120.3 . . ? C4 C3 H3 120.3 . . ? C3 C4 C5 120.1(2) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? C6 C5 C4 120.9(2) . . ? C6 C5 H5 119.6 . . ? C4 C5 H5 119.6 . . ? C1 C6 C5 118.28(16) . . ? C1 C6 C7 119.59(16) . . ? C5 C6 C7 122.12(16) . . ? N1 C7 C8 121.60(14) . . ? N1 C7 C6 115.87(14) . . ? C8 C7 C6 122.49(15) . . ? C9 C8 C7 119.86(15) . . ? C9 C8 H8 120.1 . . ? C7 C8 H8 120.1 . . ? C8 C9 C10 118.75(13) . . ? C8 C9 C12 123.66(15) . . ? C10 C9 C12 117.59(14) . . ? C11 C10 C9 117.56(14) . . ? C11 C10 C15 124.93(15) . . ? C9 C10 C15 117.48(13) . . ? N1 C11 C10 124.16(16) . . ? N1 C11 H11 117.9 . . ? C10 C11 H11 117.9 . . ? C9 C12 C13 110.84(15) . . ? C9 C12 H12A 109.5 . . ? C13 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? C13 C12 H12B 109.5 . . ? H12A C12 H12B 108.1 . . ? C12 C13 C14 108.58(14) . . ? C12 C13 C16 111.80(14) . . ? C14 C13 C16 87.48(14) . . ? C12 C13 H13 115.3 . . ? C14 C13 H13 115.3 . . ? C16 C13 H13 115.3 . . ? C15 C14 C13 86.24(12) . . ? C15 C14 H14A 114.3 . . ? C13 C14 H14A 114.3 . . ? C15 C14 H14B 114.3 . . ? C13 C14 H14B 114.3 . . ? H14A C14 H14B 111.4 . . ? C10 C15 C14 106.49(14) . . ? C10 C15 C16 109.43(11) . . ? C14 C15 C16 87.08(12) . . ? C10 C15 H15 116.6 . . ? C14 C15 H15 116.6 . . ? C16 C15 H15 116.6 . . ? C17 C16 C18 109.03(14) . . ? C17 C16 C13 118.52(15) . . ? C18 C16 C13 112.03(15) . . ? C17 C16 C15 118.35(13) . . ? C18 C16 C15 111.92(13) . . ? C13 C16 C15 85.37(13) . . ? 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 . . ? C7 N1 C11 118.07(13) . . ? 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 C6 C1 C2 C3 1.1(4) . . . . ? C1 C2 C3 C4 -2.2(4) . . . . ? C2 C3 C4 C5 1.3(4) . . . . ? C3 C4 C5 C6 0.7(3) . . . . ? C2 C1 C6 C5 0.8(3) . . . . ? C2 C1 C6 C7 -178.37(19) . . . . ? C4 C5 C6 C1 -1.7(3) . . . . ? C4 C5 C6 C7 177.45(16) . . . . ? C1 C6 C7 N1 -5.9(2) . . . . ? C5 C6 C7 N1 175.01(15) . . . . ? C1 C6 C7 C8 172.07(16) . . . . ? C5 C6 C7 C8 -7.0(2) . . . . ? N1 C7 C8 C9 0.0(2) . . . . ? C6 C7 C8 C9 -177.87(13) . . . . ? C7 C8 C9 C10 -0.4(2) . . . . ? C7 C8 C9 C12 178.68(14) . . . . ? C8 C9 C10 C11 0.5(2) . . . . ? C12 C9 C10 C11 -178.67(14) . . . . ? C8 C9 C10 C15 -177.74(13) . . . . ? C12 C9 C10 C15 3.11(19) . . . . ? C9 C10 C11 N1 -0.1(2) . . . . ? C15 C10 C11 N1 177.98(13) . . . . ? C8 C9 C12 C13 178.09(14) . . . . ? C10 C9 C12 C13 -2.8(2) . . . . ? C9 C12 C13 C14 -45.9(2) . . . . ? C9 C12 C13 C16 48.91(19) . . . . ? C12 C13 C14 C15 84.34(15) . . . . ? C16 C13 C14 C15 -27.82(12) . . . . ? C11 C10 C15 C14 -133.29(16) . . . . ? C9 C10 C15 C14 44.79(16) . . . . ? C11 C10 C15 C16 133.96(16) . . . . ? C9 C10 C15 C16 -47.97(18) . . . . ? C13 C14 C15 C10 -81.81(13) . . . . ? C13 C14 C15 C16 27.59(12) . . . . ? C12 C13 C16 C17 38.3(2) . . . . ? C14 C13 C16 C17 147.36(14) . . . . ? C12 C13 C16 C18 166.68(14) . . . . ? C14 C13 C16 C18 -84.31(14) . . . . ? C12 C13 C16 C15 -81.53(14) . . . . ? C14 C13 C16 C15 27.48(11) . . . . ? C10 C15 C16 C17 -41.1(2) . . . . ? C14 C15 C16 C17 -147.55(16) . . . . ? C10 C15 C16 C18 -169.15(15) . . . . ? C14 C15 C16 C18 84.39(17) . . . . ? C10 C15 C16 C13 78.95(14) . . . . ? C14 C15 C16 C13 -27.51(12) . . . . ? C8 C7 N1 C11 0.4(2) . . . . ? C6 C7 N1 C11 178.40(13) . . . . ? C10 C11 N1 C7 -0.4(2) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 30.05 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.270 _refine_diff_density_min -0.163 _refine_diff_density_rms 0.039 _exptl_crystal_recrystallization_method 'solvent diffusion' ###END data_2a _database_code_depnum_ccdc_archive 'CCDC 709295' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H36 Cl2 N2 O4 Ru2' _chemical_formula_sum 'C36 H36 Cl2 N2 O4 Ru2' _chemical_formula_weight 833.71 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_int_tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.5024(4) _cell_length_b 17.3861(6) _cell_length_c 19.4045(6) _cell_angle_alpha 90.00 _cell_angle_beta 96.247(2) _cell_angle_gamma 90.00 _cell_volume 3522.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 12571 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.572 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1680 _exptl_absorpt_coefficient_mu 1.050 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22098 _diffrn_reflns_av_R_equivalents 0.0805 _diffrn_reflns_av_sigmaI/netI 0.0873 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 27.45 _reflns_number_total 8042 _reflns_number_gt 5452 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo (Nonius B.V., 1998)' _computing_data_reduction 'Denzo (Nonius B.V., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON 98 (Spek, 1998)' _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^)+(0.0737P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8042 _refine_ls_number_parameters 423 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0927 _refine_ls_R_factor_gt 0.0485 _refine_ls_wR_factor_ref 0.1443 _refine_ls_wR_factor_gt 0.1099 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1393(5) 0.1506(3) 0.1372(3) 0.0328(12) Uani 1 1 d . . . C2 C 0.3701(5) 0.1539(3) 0.1084(3) 0.0341(12) Uani 1 1 d . . . C3 C 0.3049(4) 0.0177(3) 0.1599(2) 0.0255(10) Uani 1 1 d . . . C4 C 0.2172(5) -0.0217(3) 0.1138(2) 0.0288(11) Uani 1 1 d . . . H4 H 0.1448 0.0049 0.0920 0.035 Uiso 1 1 calc R . . C5 C 0.2331(5) -0.0992(3) 0.0990(2) 0.0316(12) Uani 1 1 d . . . C6 C 0.3400(5) -0.1378(3) 0.1296(3) 0.0329(12) Uani 1 1 d . . . H6 H 0.3518 -0.1906 0.1193 0.039 Uiso 1 1 calc R . . C7 C 0.4298(5) -0.1001(3) 0.1750(2) 0.0296(11) Uani 1 1 d . . . H7 H 0.5033 -0.1270 0.1952 0.036 Uiso 1 1 calc R . . C8 C 0.4128(5) -0.0225(3) 0.1913(2) 0.0246(10) Uani 1 1 d . . . C9 C 0.1338(5) -0.1400(3) 0.0492(3) 0.0447(15) Uani 1 1 d . . . H9A H 0.0492 -0.1347 0.0656 0.067 Uiso 1 1 calc R . . H9B H 0.1558 -0.1947 0.0469 0.067 Uiso 1 1 calc R . . H9C H 0.1324 -0.1171 0.0030 0.067 Uiso 1 1 calc R . . C10 C 0.5027(4) 0.0201(3) 0.2410(2) 0.0250(10) Uani 1 1 d . . . C11 C 0.6043(5) -0.0120(3) 0.2835(2) 0.0275(11) Uani 1 1 d . . . H11 H 0.6230 -0.0652 0.2794 0.033 Uiso 1 1 calc R . . C12 C 0.6784(4) 0.0322(3) 0.3317(2) 0.0275(11) Uani 1 1 d . A . C13 C 0.6512(5) 0.1106(3) 0.3322(3) 0.0336(12) Uani 1 1 d . . . H13 H 0.7021 0.1439 0.3627 0.040 Uiso 1 1 calc R . . C14 C 0.5506(5) 0.1398(3) 0.2887(3) 0.0312(12) Uani 1 1 d . . . H14 H 0.5343 0.1935 0.2897 0.037 Uiso 1 1 calc R . . C15 C 0.7817(5) -0.0025(3) 0.3845(3) 0.0345(12) Uani 1 1 d . . . C16 C 0.7997(17) -0.0924(10) 0.3725(10) 0.0595(18) Uani 0.50 1 d P A 1 H16A H 0.8073 -0.1020 0.3233 0.089 Uiso 0.50 1 calc PR A 1 H16B H 0.7255 -0.1202 0.3863 0.089 Uiso 0.50 1 calc PR A 1 H16C H 0.8775 -0.1101 0.4004 0.089 Uiso 0.50 1 calc PR A 1 C17 C 0.9129(14) 0.0347(8) 0.3757(7) 0.0595(18) Uani 0.50 1 d P A 1 H17A H 0.9772 0.0161 0.4122 0.089 Uiso 0.50 1 calc PR A 1 H17B H 0.9057 0.0908 0.3790 0.089 Uiso 0.50 1 calc PR A 1 H17C H 0.9387 0.0209 0.3303 0.089 Uiso 0.50 1 calc PR A 1 C18 C 0.7451(14) 0.0118(8) 0.4560(7) 0.0595(18) Uani 0.50 1 d P A 1 H18A H 0.6584 -0.0077 0.4591 0.089 Uiso 0.50 1 calc PR A 1 H18B H 0.7474 0.0672 0.4655 0.089 Uiso 0.50 1 calc PR A 1 H18C H 0.8055 -0.0147 0.4900 0.089 Uiso 0.50 1 calc PR A 1 C16B C 0.8358(16) -0.0721(10) 0.3631(10) 0.0595(18) Uani 0.50 1 d P A 2 H16D H 0.8855 -0.0965 0.4030 0.089 Uiso 0.50 1 calc PR A 2 H16E H 0.8922 -0.0612 0.3273 0.089 Uiso 0.50 1 calc PR A 2 H16F H 0.7672 -0.1069 0.3443 0.089 Uiso 0.50 1 calc PR A 2 C17B C 0.8840(14) 0.0535(8) 0.4108(7) 0.0595(18) Uani 0.50 1 d P A 2 H17D H 0.9401 0.0298 0.4486 0.089 Uiso 0.50 1 calc PR A 2 H17E H 0.8444 0.0997 0.4280 0.089 Uiso 0.50 1 calc PR A 2 H17F H 0.9345 0.0675 0.3731 0.089 Uiso 0.50 1 calc PR A 2 C18B C 0.7088(14) -0.0234(8) 0.4495(7) 0.0595(18) Uani 0.50 1 d P A 2 H18D H 0.6774 -0.0765 0.4451 0.089 Uiso 0.50 1 calc PR A 2 H18E H 0.6363 0.0116 0.4515 0.089 Uiso 0.50 1 calc PR A 2 H18F H 0.7677 -0.0184 0.4920 0.089 Uiso 0.50 1 calc PR A 2 C19 C 0.3519(5) 0.2211(3) 0.3990(3) 0.0338(12) Uani 1 1 d . . . C20 C 0.1151(5) 0.2138(3) 0.4243(3) 0.0359(12) Uani 1 1 d . . . C21 C 0.1845(4) 0.3504(3) 0.3596(2) 0.0243(10) Uani 1 1 d . . . C22 C 0.2708(5) 0.3978(3) 0.3985(2) 0.0294(11) Uani 1 1 d . . . H22 H 0.3397 0.3749 0.4271 0.035 Uiso 1 1 calc R . . C23 C 0.2605(5) 0.4777(3) 0.3973(2) 0.0296(11) Uani 1 1 d . . . C24 C 0.1572(5) 0.5102(3) 0.3569(2) 0.0326(12) Uani 1 1 d . . . H24 H 0.1471 0.5645 0.3566 0.039 Uiso 1 1 calc R . . C25 C 0.0690(5) 0.4657(3) 0.3172(2) 0.0291(11) Uani 1 1 d . . . H25 H -0.0004 0.4894 0.2897 0.035 Uiso 1 1 calc R . . C26 C 0.0813(4) 0.3856(3) 0.3172(2) 0.0240(10) Uani 1 1 d . . . C27 C 0.3594(5) 0.5273(3) 0.4385(3) 0.0399(13) Uani 1 1 d . . . H27A H 0.3397 0.5816 0.4292 0.060 Uiso 1 1 calc R . . H27B H 0.4445 0.5154 0.4250 0.060 Uiso 1 1 calc R . . H27C H 0.3581 0.5169 0.4881 0.060 Uiso 1 1 calc R . . C28 C -0.0075(4) 0.3350(3) 0.2751(2) 0.0237(10) Uani 1 1 d . . . C29 C -0.1098(5) 0.3601(3) 0.2281(2) 0.0265(11) Uani 1 1 d . . . H29 H -0.1252 0.4136 0.2219 0.032 Uiso 1 1 calc R . . C30 C -0.1886(4) 0.3078(3) 0.1905(2) 0.0241(10) Uani 1 1 d . . . C31 C -0.1654(5) 0.2297(3) 0.2056(3) 0.0303(11) Uani 1 1 d . . . H31 H -0.2213 0.1916 0.1841 0.036 Uiso 1 1 calc R . . C32 C -0.0633(5) 0.2083(3) 0.2509(3) 0.0309(11) Uani 1 1 d . . . H32 H -0.0493 0.1550 0.2595 0.037 Uiso 1 1 calc R . . C33 C -0.2933(5) 0.3311(3) 0.1342(2) 0.0287(11) Uani 1 1 d . . . C34 C -0.3037(5) 0.4184(3) 0.1256(3) 0.0386(13) Uani 1 1 d . . . H34A H -0.3253 0.4415 0.1688 0.058 Uiso 1 1 calc R . . H34B H -0.3707 0.4306 0.0880 0.058 Uiso 1 1 calc R . . H34C H -0.2216 0.4390 0.1143 0.058 Uiso 1 1 calc R . . C35 C -0.4221(5) 0.3005(3) 0.1518(3) 0.0417(13) Uani 1 1 d . . . H35A H -0.4176 0.2445 0.1566 0.063 Uiso 1 1 calc R . . H35B H -0.4890 0.3142 0.1146 0.063 Uiso 1 1 calc R . . H35C H -0.4423 0.3234 0.1955 0.063 Uiso 1 1 calc R . . C36 C -0.2629(6) 0.2955(3) 0.0655(3) 0.0455(14) Uani 1 1 d . . . H36A H -0.1779 0.3124 0.0554 0.068 Uiso 1 1 calc R . . H36B H -0.3273 0.3121 0.0281 0.068 Uiso 1 1 calc R . . H36C H -0.2641 0.2393 0.0692 0.068 Uiso 1 1 calc R . . N1 N 0.4747(4) 0.0959(2) 0.24505(19) 0.0242(8) Uani 1 1 d . . . N2 N 0.0186(4) 0.2589(2) 0.28385(19) 0.0249(9) Uani 1 1 d . . . O1 O 0.0445(4) 0.1631(2) 0.10452(19) 0.0463(10) Uani 1 1 d . . . O2 O 0.4103(4) 0.1660(2) 0.05680(18) 0.0468(10) Uani 1 1 d . . . O3 O 0.4470(4) 0.2147(2) 0.4338(2) 0.0516(11) Uani 1 1 d . . . O4 O 0.0704(4) 0.2038(2) 0.4737(2) 0.0518(11) Uani 1 1 d . . . Cl1 Cl 0.19787(11) 0.09761(7) 0.29483(6) 0.0287(3) Uani 1 1 d . . . Cl2 Cl 0.30459(11) 0.26371(6) 0.24227(6) 0.0279(3) Uani 1 1 d . . . Ru1 Ru 0.29805(4) 0.13088(2) 0.188289(19) 0.02429(12) Uani 1 1 d . . . Ru2 Ru 0.19494(4) 0.23358(2) 0.344812(19) 0.02500(13) 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 C1 0.036(3) 0.033(3) 0.029(3) -0.001(2) 0.005(2) -0.003(2) C2 0.037(3) 0.031(3) 0.033(3) -0.006(2) 0.000(2) -0.003(2) C3 0.027(3) 0.024(3) 0.026(2) -0.002(2) 0.005(2) -0.005(2) C4 0.027(3) 0.030(3) 0.029(2) -0.007(2) 0.003(2) -0.004(2) C5 0.033(3) 0.034(3) 0.028(3) -0.008(2) 0.007(2) -0.010(2) C6 0.041(3) 0.022(3) 0.037(3) -0.008(2) 0.010(2) -0.004(2) C7 0.034(3) 0.024(3) 0.030(3) 0.000(2) 0.000(2) 0.003(2) C8 0.031(3) 0.020(2) 0.023(2) -0.0005(19) 0.005(2) -0.001(2) C9 0.039(3) 0.052(4) 0.043(3) -0.017(3) 0.000(3) -0.011(3) C10 0.026(3) 0.025(3) 0.025(2) 0.001(2) 0.005(2) 0.001(2) C11 0.031(3) 0.026(3) 0.026(2) 0.000(2) 0.004(2) 0.005(2) C12 0.026(3) 0.030(3) 0.026(2) 0.000(2) 0.003(2) 0.000(2) C13 0.030(3) 0.032(3) 0.037(3) -0.011(2) -0.002(2) -0.001(2) C14 0.034(3) 0.024(3) 0.035(3) -0.004(2) 0.001(2) 0.000(2) C15 0.037(3) 0.034(3) 0.031(3) -0.001(2) -0.006(2) 0.000(2) C16 0.057(5) 0.060(5) 0.056(3) 0.004(4) -0.018(3) 0.003(3) C17 0.057(5) 0.060(5) 0.056(3) 0.004(4) -0.018(3) 0.003(3) C18 0.057(5) 0.060(5) 0.056(3) 0.004(4) -0.018(3) 0.003(3) C16B 0.057(5) 0.060(5) 0.056(3) 0.004(4) -0.018(3) 0.003(3) C17B 0.057(5) 0.060(5) 0.056(3) 0.004(4) -0.018(3) 0.003(3) C18B 0.057(5) 0.060(5) 0.056(3) 0.004(4) -0.018(3) 0.003(3) C19 0.043(3) 0.031(3) 0.027(3) -0.002(2) 0.004(2) 0.008(2) C20 0.041(3) 0.032(3) 0.036(3) 0.007(2) 0.007(3) 0.009(2) C21 0.031(3) 0.021(2) 0.022(2) 0.000(2) 0.006(2) 0.004(2) C22 0.030(3) 0.031(3) 0.027(2) -0.001(2) 0.000(2) 0.006(2) C23 0.031(3) 0.029(3) 0.029(3) -0.006(2) 0.003(2) 0.001(2) C24 0.039(3) 0.025(3) 0.033(3) -0.004(2) 0.000(2) -0.002(2) C25 0.033(3) 0.025(3) 0.029(3) 0.003(2) -0.001(2) 0.005(2) C26 0.027(3) 0.024(3) 0.020(2) 0.003(2) 0.002(2) 0.002(2) C27 0.033(3) 0.045(3) 0.039(3) -0.010(3) -0.006(2) 0.001(2) C28 0.026(3) 0.023(2) 0.023(2) -0.001(2) 0.0060(19) -0.001(2) C29 0.030(3) 0.022(2) 0.027(2) 0.004(2) 0.003(2) 0.001(2) C30 0.026(3) 0.022(2) 0.025(2) -0.001(2) 0.005(2) 0.003(2) C31 0.028(3) 0.023(3) 0.038(3) -0.003(2) 0.000(2) -0.002(2) C32 0.030(3) 0.020(2) 0.042(3) 0.004(2) -0.001(2) 0.001(2) C33 0.031(3) 0.029(3) 0.024(2) -0.003(2) -0.001(2) 0.002(2) C34 0.040(3) 0.030(3) 0.042(3) 0.003(2) -0.010(3) 0.003(2) C35 0.027(3) 0.047(3) 0.051(3) -0.001(3) 0.000(3) -0.003(2) C36 0.056(4) 0.047(3) 0.032(3) -0.010(3) 0.001(3) 0.006(3) N1 0.022(2) 0.026(2) 0.0247(19) -0.0030(18) 0.0009(17) 0.0006(17) N2 0.026(2) 0.021(2) 0.027(2) 0.0007(17) 0.0005(18) 0.0008(17) O1 0.035(2) 0.058(3) 0.043(2) 0.003(2) -0.0105(19) 0.0029(19) O2 0.060(3) 0.053(2) 0.029(2) -0.0002(19) 0.0092(19) -0.009(2) O3 0.044(3) 0.065(3) 0.042(2) -0.007(2) -0.013(2) 0.019(2) O4 0.061(3) 0.054(2) 0.045(2) 0.012(2) 0.022(2) 0.009(2) Cl1 0.0318(7) 0.0208(6) 0.0338(6) 0.0039(5) 0.0046(5) 0.0021(5) Cl2 0.0316(7) 0.0219(6) 0.0304(6) -0.0002(5) 0.0050(5) -0.0011(5) Ru1 0.0253(2) 0.0222(2) 0.0247(2) -0.00046(16) -0.00027(16) -0.00032(16) Ru2 0.0269(2) 0.0232(2) 0.0243(2) 0.00252(16) 0.00031(16) 0.00409(16) _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 O1 1.142(6) . ? C1 Ru1 1.876(5) . ? C2 O2 1.149(6) . ? C2 Ru1 1.841(6) . ? C3 C4 1.392(6) . ? C3 C8 1.412(6) . ? C3 Ru1 2.046(5) . ? C4 C5 1.391(7) . ? C4 H4 0.9500 . ? C5 C6 1.385(7) . ? C5 C9 1.519(6) . ? C6 C7 1.383(6) . ? C6 H6 0.9500 . ? C7 C8 1.402(6) . ? C7 H7 0.9500 . ? C8 C10 1.473(6) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 N1 1.354(6) . ? C10 C11 1.393(6) . ? C11 C12 1.383(6) . ? C11 H11 0.9500 . ? C12 C13 1.392(7) . ? C12 C15 1.533(6) . ? C13 C14 1.376(7) . ? C13 H13 0.9500 . ? C14 N1 1.337(6) . ? C14 H14 0.9500 . ? C15 C16B 1.42(2) . ? C15 C17B 1.498(15) . ? C15 C18 1.500(15) . ? C15 C17 1.548(16) . ? C15 C18B 1.588(17) . ? C15 C16 1.593(19) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C16B H16D 0.9800 . ? C16B H16E 0.9800 . ? C16B H16F 0.9800 . ? C17B H17D 0.9800 . ? C17B H17E 0.9800 . ? C17B H17F 0.9800 . ? C18B H18D 0.9800 . ? C18B H18E 0.9800 . ? C18B H18F 0.9800 . ? C19 O3 1.148(6) . ? C19 Ru2 1.869(6) . ? C20 O4 1.126(6) . ? C20 Ru2 1.866(6) . ? C21 C22 1.386(6) . ? C21 C26 1.425(6) . ? C21 Ru2 2.056(4) . ? C22 C23 1.393(6) . ? C22 H22 0.9500 . ? C23 C24 1.387(6) . ? C23 C27 1.510(6) . ? C24 C25 1.377(6) . ? C24 H24 0.9500 . ? C25 C26 1.397(6) . ? C25 H25 0.9500 . ? C26 C28 1.466(6) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 N2 1.357(6) . ? C28 C29 1.402(6) . ? C29 C30 1.382(6) . ? C29 H29 0.9500 . ? C30 C31 1.404(6) . ? C30 C33 1.518(6) . ? C31 C32 1.363(7) . ? C31 H31 0.9500 . ? C32 N2 1.343(6) . ? C32 H32 0.9500 . ? C33 C35 1.526(7) . ? C33 C34 1.530(7) . ? C33 C36 1.534(7) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? N1 Ru1 2.141(4) . ? N2 Ru2 2.132(4) . ? Cl1 Ru1 2.4878(12) . ? Cl1 Ru2 2.5565(12) . ? Cl2 Ru2 2.4614(12) . ? Cl2 Ru1 2.5338(12) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 Ru1 178.0(5) . . ? O2 C2 Ru1 176.6(5) . . ? C4 C3 C8 118.4(4) . . ? C4 C3 Ru1 127.3(4) . . ? C8 C3 Ru1 114.2(3) . . ? C5 C4 C3 121.6(5) . . ? C5 C4 H4 119.2 . . ? C3 C4 H4 119.2 . . ? C6 C5 C4 119.4(4) . . ? C6 C5 C9 121.0(5) . . ? C4 C5 C9 119.7(5) . . ? C7 C6 C5 120.6(4) . . ? C7 C6 H6 119.7 . . ? C5 C6 H6 119.7 . . ? C6 C7 C8 120.3(5) . . ? C6 C7 H7 119.8 . . ? C8 C7 H7 119.8 . . ? C7 C8 C3 119.7(4) . . ? C7 C8 C10 122.9(4) . . ? C3 C8 C10 117.4(4) . . ? C5 C9 H9A 109.5 . . ? C5 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C5 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N1 C10 C11 120.8(4) . . ? N1 C10 C8 113.6(4) . . ? C11 C10 C8 125.6(4) . . ? C12 C11 C10 121.0(4) . . ? C12 C11 H11 119.5 . . ? C10 C11 H11 119.5 . . ? C11 C12 C13 116.7(4) . . ? C11 C12 C15 122.5(4) . . ? C13 C12 C15 120.8(4) . . ? C14 C13 C12 120.0(4) . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? N1 C14 C13 122.9(4) . . ? N1 C14 H14 118.6 . . ? C13 C14 H14 118.6 . . ? C16B C15 C17B 111.0(9) . . ? C16B C15 C18 124.3(10) . . ? C17B C15 C18 79.8(8) . . ? C16B C15 C12 114.7(8) . . ? C17B C15 C12 113.7(6) . . ? C18 C15 C12 108.5(7) . . ? C16B C15 C17 86.3(9) . . ? C18 C15 C17 110.7(8) . . ? C12 C15 C17 109.6(6) . . ? C16B C15 C18B 106.2(9) . . ? C17B C15 C18B 105.5(8) . . ? C12 C15 C18B 104.7(6) . . ? C17 C15 C18B 134.0(8) . . ? C17B C15 C16 126.5(9) . . ? C18 C15 C16 110.1(9) . . ? C12 C15 C16 112.0(7) . . ? C17 C15 C16 105.8(9) . . ? C18B C15 C16 88.1(9) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? C15 C16B H16D 109.5 . . ? C15 C16B H16E 109.5 . . ? H16D C16B H16E 109.5 . . ? C15 C16B H16F 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? C15 C17B H17D 109.5 . . ? C15 C17B H17E 109.5 . . ? H17D C17B H17E 109.5 . . ? C15 C17B H17F 109.5 . . ? H17D C17B H17F 109.5 . . ? H17E C17B H17F 109.5 . . ? C15 C18B H18D 109.5 . . ? C15 C18B H18E 109.5 . . ? H18D C18B H18E 109.5 . . ? C15 C18B H18F 109.5 . . ? H18D C18B H18F 109.5 . . ? H18E C18B H18F 109.5 . . ? O3 C19 Ru2 178.0(5) . . ? O4 C20 Ru2 177.2(5) . . ? C22 C21 C26 118.0(4) . . ? C22 C21 Ru2 128.4(3) . . ? C26 C21 Ru2 113.1(3) . . ? C21 C22 C23 122.5(4) . . ? C21 C22 H22 118.7 . . ? C23 C22 H22 118.7 . . ? C24 C23 C22 118.0(4) . . ? C24 C23 C27 121.1(4) . . ? C22 C23 C27 120.8(4) . . ? C25 C24 C23 121.6(5) . . ? C25 C24 H24 119.2 . . ? C23 C24 H24 119.2 . . ? C24 C25 C26 120.2(4) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C25 C26 C21 119.5(4) . . ? C25 C26 C28 123.0(4) . . ? C21 C26 C28 117.5(4) . . ? C23 C27 H27A 109.5 . . ? C23 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C23 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N2 C28 C29 121.0(4) . . ? N2 C28 C26 114.0(4) . . ? C29 C28 C26 124.9(4) . . ? C30 C29 C28 120.7(4) . . ? C30 C29 H29 119.7 . . ? C28 C29 H29 119.7 . . ? C29 C30 C31 116.5(4) . . ? C29 C30 C33 123.3(4) . . ? C31 C30 C33 120.2(4) . . ? C32 C31 C30 120.3(4) . . ? C32 C31 H31 119.8 . . ? C30 C31 H31 119.8 . . ? N2 C32 C31 123.1(4) . . ? N2 C32 H32 118.4 . . ? C31 C32 H32 118.4 . . ? C30 C33 C35 109.6(4) . . ? C30 C33 C34 112.4(4) . . ? C35 C33 C34 108.4(4) . . ? C30 C33 C36 108.3(4) . . ? C35 C33 C36 109.1(4) . . ? C34 C33 C36 108.9(4) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C14 N1 C10 118.4(4) . . ? C14 N1 Ru1 125.9(3) . . ? C10 N1 Ru1 115.3(3) . . ? C32 N2 C28 117.9(4) . . ? C32 N2 Ru2 127.0(3) . . ? C28 N2 Ru2 115.0(3) . . ? Ru1 Cl1 Ru2 97.12(4) . . ? Ru2 Cl2 Ru1 98.40(4) . . ? C2 Ru1 C1 86.5(2) . . ? C2 Ru1 C3 87.3(2) . . ? C1 Ru1 C3 95.1(2) . . ? C2 Ru1 N1 94.71(19) . . ? C1 Ru1 N1 174.04(18) . . ? C3 Ru1 N1 79.12(16) . . ? C2 Ru1 Cl1 178.77(16) . . ? C1 Ru1 Cl1 92.84(16) . . ? C3 Ru1 Cl1 91.76(13) . . ? N1 Ru1 Cl1 85.85(11) . . ? C2 Ru1 Cl2 98.91(16) . . ? C1 Ru1 Cl2 91.94(16) . . ? C3 Ru1 Cl2 170.89(13) . . ? N1 Ru1 Cl2 93.64(10) . . ? Cl1 Ru1 Cl2 82.14(4) . . ? C20 Ru2 C19 87.8(2) . . ? C20 Ru2 C21 91.8(2) . . ? C19 Ru2 C21 95.3(2) . . ? C20 Ru2 N2 93.16(19) . . ? C19 Ru2 N2 174.72(18) . . ? C21 Ru2 N2 79.44(16) . . ? C20 Ru2 Cl2 177.83(17) . . ? C19 Ru2 Cl2 91.03(16) . . ? C21 Ru2 Cl2 86.51(13) . . ? N2 Ru2 Cl2 87.83(11) . . ? C20 Ru2 Cl1 99.71(16) . . ? C19 Ru2 Cl1 93.45(15) . . ? C21 Ru2 Cl1 165.79(13) . . ? N2 Ru2 Cl1 91.50(10) . . ? Cl2 Ru2 Cl1 82.19(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C8 C3 C4 C5 0.7(7) . . . . ? Ru1 C3 C4 C5 -179.9(4) . . . . ? C3 C4 C5 C6 -1.4(7) . . . . ? C3 C4 C5 C9 179.1(4) . . . . ? C4 C5 C6 C7 0.6(8) . . . . ? C9 C5 C6 C7 -179.9(4) . . . . ? C5 C6 C7 C8 0.8(8) . . . . ? C6 C7 C8 C3 -1.4(7) . . . . ? C6 C7 C8 C10 177.9(4) . . . . ? C4 C3 C8 C7 0.7(7) . . . . ? Ru1 C3 C8 C7 -178.8(4) . . . . ? C4 C3 C8 C10 -178.7(4) . . . . ? Ru1 C3 C8 C10 1.9(5) . . . . ? C7 C8 C10 N1 174.9(4) . . . . ? C3 C8 C10 N1 -5.8(6) . . . . ? C7 C8 C10 C11 -8.3(7) . . . . ? C3 C8 C10 C11 171.1(4) . . . . ? N1 C10 C11 C12 0.8(7) . . . . ? C8 C10 C11 C12 -175.8(4) . . . . ? C10 C11 C12 C13 -3.8(7) . . . . ? C10 C11 C12 C15 173.5(4) . . . . ? C11 C12 C13 C14 3.2(7) . . . . ? C15 C12 C13 C14 -174.2(5) . . . . ? C12 C13 C14 N1 0.6(8) . . . . ? C11 C12 C15 C16B 26.8(10) . . . . ? C13 C12 C15 C16B -155.9(8) . . . . ? C11 C12 C15 C17B 156.1(8) . . . . ? C13 C12 C15 C17B -26.6(9) . . . . ? C11 C12 C15 C18 -117.1(7) . . . . ? C13 C12 C15 C18 60.1(8) . . . . ? C11 C12 C15 C17 121.9(7) . . . . ? C13 C12 C15 C17 -60.9(8) . . . . ? C11 C12 C15 C18B -89.2(7) . . . . ? C13 C12 C15 C18B 88.0(7) . . . . ? C11 C12 C15 C16 4.7(9) . . . . ? C13 C12 C15 C16 -178.0(8) . . . . ? C26 C21 C22 C23 -0.3(7) . . . . ? Ru2 C21 C22 C23 171.7(4) . . . . ? C21 C22 C23 C24 1.9(8) . . . . ? C21 C22 C23 C27 -177.8(5) . . . . ? C22 C23 C24 C25 -2.1(8) . . . . ? C27 C23 C24 C25 177.7(5) . . . . ? C23 C24 C25 C26 0.6(8) . . . . ? C24 C25 C26 C21 1.1(7) . . . . ? C24 C25 C26 C28 -178.7(4) . . . . ? C22 C21 C26 C25 -1.2(7) . . . . ? Ru2 C21 C26 C25 -174.4(4) . . . . ? C22 C21 C26 C28 178.6(4) . . . . ? Ru2 C21 C26 C28 5.4(5) . . . . ? C25 C26 C28 N2 -178.2(4) . . . . ? C21 C26 C28 N2 2.0(6) . . . . ? C25 C26 C28 C29 3.2(7) . . . . ? C21 C26 C28 C29 -176.5(4) . . . . ? N2 C28 C29 C30 1.5(7) . . . . ? C26 C28 C29 C30 179.9(4) . . . . ? C28 C29 C30 C31 4.1(7) . . . . ? C28 C29 C30 C33 -174.3(4) . . . . ? C29 C30 C31 C32 -5.3(7) . . . . ? C33 C30 C31 C32 173.2(5) . . . . ? C30 C31 C32 N2 0.9(8) . . . . ? C29 C30 C33 C35 -122.3(5) . . . . ? C31 C30 C33 C35 59.4(6) . . . . ? C29 C30 C33 C34 -1.6(6) . . . . ? C31 C30 C33 C34 -180.0(4) . . . . ? C29 C30 C33 C36 118.7(5) . . . . ? C31 C30 C33 C36 -59.6(6) . . . . ? C13 C14 N1 C10 -3.7(7) . . . . ? C13 C14 N1 Ru1 168.7(4) . . . . ? C11 C10 N1 C14 3.0(7) . . . . ? C8 C10 N1 C14 -180.0(4) . . . . ? C11 C10 N1 Ru1 -170.2(3) . . . . ? C8 C10 N1 Ru1 6.8(5) . . . . ? C31 C32 N2 C28 4.8(7) . . . . ? C31 C32 N2 Ru2 -171.1(4) . . . . ? C29 C28 N2 C32 -5.9(7) . . . . ? C26 C28 N2 C32 175.5(4) . . . . ? C29 C28 N2 Ru2 170.4(3) . . . . ? C26 C28 N2 Ru2 -8.2(5) . . . . ? C4 C3 Ru1 C2 -82.7(4) . . . . ? C8 C3 Ru1 C2 96.7(4) . . . . ? C4 C3 Ru1 C1 3.5(4) . . . . ? C8 C3 Ru1 C1 -177.1(4) . . . . ? C4 C3 Ru1 N1 -178.1(4) . . . . ? C8 C3 Ru1 N1 1.3(3) . . . . ? C4 C3 Ru1 Cl1 96.5(4) . . . . ? C8 C3 Ru1 Cl1 -84.1(3) . . . . ? C14 N1 Ru1 C2 96.4(4) . . . . ? C10 N1 Ru1 C2 -91.0(3) . . . . ? C14 N1 Ru1 C3 -177.3(4) . . . . ? C10 N1 Ru1 C3 -4.7(3) . . . . ? C14 N1 Ru1 Cl1 -84.7(4) . . . . ? C10 N1 Ru1 Cl1 87.9(3) . . . . ? C14 N1 Ru1 Cl2 -2.9(4) . . . . ? C10 N1 Ru1 Cl2 169.8(3) . . . . ? Ru2 Cl1 Ru1 C1 -88.73(16) . . . . ? Ru2 Cl1 Ru1 C3 176.05(13) . . . . ? Ru2 Cl1 Ru1 N1 97.10(11) . . . . ? Ru2 Cl1 Ru1 Cl2 2.84(4) . . . . ? Ru2 Cl2 Ru1 C2 176.39(16) . . . . ? Ru2 Cl2 Ru1 C1 89.65(16) . . . . ? Ru2 Cl2 Ru1 N1 -88.25(11) . . . . ? Ru2 Cl2 Ru1 Cl1 -2.96(4) . . . . ? C22 C21 Ru2 C20 87.5(5) . . . . ? C26 C21 Ru2 C20 -100.1(4) . . . . ? C22 C21 Ru2 C19 -0.4(5) . . . . ? C26 C21 Ru2 C19 171.9(4) . . . . ? C22 C21 Ru2 N2 -179.6(5) . . . . ? C26 C21 Ru2 N2 -7.2(3) . . . . ? C22 C21 Ru2 Cl2 -91.1(4) . . . . ? C26 C21 Ru2 Cl2 81.2(3) . . . . ? C22 C21 Ru2 Cl1 -128.5(5) . . . . ? C26 C21 Ru2 Cl1 43.9(8) . . . . ? C32 N2 Ru2 C20 -84.1(4) . . . . ? C28 N2 Ru2 C20 99.9(3) . . . . ? C32 N2 Ru2 C21 -175.3(4) . . . . ? C28 N2 Ru2 C21 8.7(3) . . . . ? C32 N2 Ru2 Cl2 97.8(4) . . . . ? C28 N2 Ru2 Cl2 -78.1(3) . . . . ? C32 N2 Ru2 Cl1 15.7(4) . . . . ? C28 N2 Ru2 Cl1 -160.2(3) . . . . ? Ru1 Cl2 Ru2 C19 96.22(15) . . . . ? Ru1 Cl2 Ru2 C21 -168.49(13) . . . . ? Ru1 Cl2 Ru2 N2 -88.94(10) . . . . ? Ru1 Cl2 Ru2 Cl1 2.88(4) . . . . ? Ru1 Cl1 Ru2 C20 178.14(17) . . . . ? Ru1 Cl1 Ru2 C19 -93.49(16) . . . . ? Ru1 Cl1 Ru2 C21 34.7(6) . . . . ? Ru1 Cl1 Ru2 N2 84.68(11) . . . . ? Ru1 Cl1 Ru2 Cl2 -2.92(4) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.241 _refine_diff_density_min -1.617 _refine_diff_density_rms 0.406 _exptl_crystal_recrystallization_method 'solvent diffusion' ###END data_3b _database_code_depnum_ccdc_archive 'CCDC 709296' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety C40H37ClN2O5Ru2, _chemical_formula_sum 'C47 H53 Cl N2 O5 Ru2' _chemical_formula_weight 963.50 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_int_tables_number 19 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 10.8220(10) _cell_length_b 15.8210(10) _cell_length_c 27.3240(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4678.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(1) _cell_measurement_reflns_used 7309 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 30.034 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.368 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1976 _exptl_absorpt_coefficient_mu 0.747 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8650 _exptl_absorpt_correction_T_max 0.8650 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(1) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39432 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0332 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 30.06 _reflns_number_total 13604 _reflns_number_gt 12769 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. A large cavity near -0.2 0.25 0.00 contains ill defined solvent that was interpreted as an heptane molecule and accounted for using the Platon SQUEEZE function. ; _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^)+(0.0677P)^2^+0.3756P] 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 SHELXL _refine_ls_extinction_coef 0.0038(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(2) _refine_ls_number_reflns 13604 _refine_ls_number_parameters 459 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0361 _refine_ls_R_factor_gt 0.0338 _refine_ls_wR_factor_ref 0.0984 _refine_ls_wR_factor_gt 0.0969 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _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 0.777573(17) -0.020897(12) 0.244578(7) 0.02623(6) Uani 1 1 d . . . Ru2 Ru 0.605947(18) -0.099907(13) 0.146024(8) 0.02918(6) Uani 1 1 d . . . Cl1 Cl 0.68716(6) -0.16531(4) 0.22506(2) 0.03057(12) Uani 1 1 d . . . O1 O 0.69235(18) 0.00454(12) 0.17772(7) 0.0320(4) Uani 1 1 d . . . H1 H 0.642(3) 0.037(2) 0.1741(14) 0.038 Uiso 1 1 d . . . O2 O 0.8801(2) -0.06163(19) 0.34312(8) 0.0532(6) Uani 1 1 d . . . O3 O 1.02243(19) -0.04608(15) 0.19457(9) 0.0414(5) Uani 1 1 d . . . O4 O 0.3574(2) -0.05187(16) 0.18765(10) 0.0473(5) Uani 1 1 d . . . O5 O 0.5038(2) -0.25127(15) 0.09350(9) 0.0439(5) Uani 1 1 d . . . N1 N 0.6097(2) 0.01982(14) 0.27683(8) 0.0282(4) Uani 1 1 d . . . N2 N 0.7776(2) -0.11995(13) 0.10998(8) 0.0296(4) Uani 1 1 d . . . C1 C 0.8131(2) 0.10489(15) 0.25370(10) 0.0290(4) Uani 1 1 d . . . C2 C 0.9229(2) 0.14889(18) 0.24456(11) 0.0359(5) Uani 1 1 d . . . H2 H 0.9953 0.1183 0.2360 0.043 Uiso 1 1 calc R . . C3 C 0.9278(3) 0.23649(18) 0.24778(11) 0.0398(6) Uani 1 1 d . . . H3 H 1.0036 0.2652 0.2421 0.048 Uiso 1 1 calc R . . C4 C 0.8215(3) 0.28230(18) 0.25934(11) 0.0399(6) Uani 1 1 d . . . H4 H 0.8241 0.3423 0.2605 0.048 Uiso 1 1 calc R . . C5 C 0.7135(3) 0.24057(17) 0.26903(10) 0.0344(5) Uani 1 1 d . . . H5 H 0.6417 0.2719 0.2774 0.041 Uiso 1 1 calc R . . C6 C 0.7076(2) 0.15197(16) 0.26673(9) 0.0306(5) Uani 1 1 d . . . C7 C 0.5966(2) 0.10419(16) 0.27976(10) 0.0306(5) Uani 1 1 d . . . C8 C 0.4846(3) 0.13961(18) 0.29584(11) 0.0370(6) Uani 1 1 d . . . H8 H 0.4748 0.1993 0.2963 0.044 Uiso 1 1 calc R . . C9 C 0.3897(2) 0.08879(17) 0.31081(11) 0.0337(5) Uani 1 1 d . . . C10 C 0.4060(2) 0.00112(16) 0.30942(10) 0.0300(5) Uani 1 1 d . . . C11 C 0.5166(2) -0.03098(16) 0.29237(9) 0.0281(5) Uani 1 1 d . . . H11 H 0.5278 -0.0905 0.2915 0.034 Uiso 1 1 calc R . . C12 C 0.2676(3) 0.1228(2) 0.32877(14) 0.0479(8) Uani 1 1 d . . . H12A H 0.2288 0.1573 0.3027 0.057 Uiso 1 1 calc R . . H12B H 0.2815 0.1597 0.3575 0.057 Uiso 1 1 calc R . . C13 C 0.1806(3) 0.0501(2) 0.34295(12) 0.0415(7) Uani 1 1 d . . . H13 H 0.0968 0.0677 0.3545 0.050 Uiso 1 1 calc R . . C14 C 0.1817(2) -0.0164(2) 0.30186(10) 0.0348(5) Uani 1 1 d . . . H14A H 0.1948 0.0072 0.2687 0.042 Uiso 1 1 calc R . . H14B H 0.1104 -0.0557 0.3025 0.042 Uiso 1 1 calc R . . C15 C 0.3015(2) -0.05231(17) 0.32645(10) 0.0317(5) Uani 1 1 d . . . H15 H 0.3136 -0.1149 0.3249 0.038 Uiso 1 1 calc R . . C16 C 0.2485(3) -0.0153(2) 0.37640(10) 0.0414(6) Uani 1 1 d . . . C17 C 0.3353(4) 0.0183(4) 0.41527(14) 0.0686(12) Uani 1 1 d . . . H17A H 0.2871 0.0441 0.4417 0.103 Uiso 1 1 calc R . . H17B H 0.3901 0.0608 0.4008 0.103 Uiso 1 1 calc R . . H17C H 0.3848 -0.0283 0.4285 0.103 Uiso 1 1 calc R . . C18 C 0.1587(4) -0.0780(3) 0.40017(14) 0.0561(9) Uani 1 1 d . . . H18A H 0.2056 -0.1212 0.4179 0.084 Uiso 1 1 calc R . . H18B H 0.1086 -0.1051 0.3747 0.084 Uiso 1 1 calc R . . H18C H 0.1046 -0.0479 0.4230 0.084 Uiso 1 1 calc R . . C19 C 0.5783(3) -0.03114(17) 0.08419(10) 0.0343(5) Uani 1 1 d . . . C20 C 0.4710(3) 0.0118(2) 0.06983(13) 0.0484(8) Uani 1 1 d . . . H20 H 0.3977 0.0059 0.0886 0.058 Uiso 1 1 calc R . . C21 C 0.4703(4) 0.0631(3) 0.02827(14) 0.0576(10) Uani 1 1 d . . . H21 H 0.3965 0.0911 0.0187 0.069 Uiso 1 1 calc R . . C22 C 0.5795(4) 0.0735(2) 0.00031(14) 0.0553(9) Uani 1 1 d . . . H22 H 0.5801 0.1096 -0.0275 0.066 Uiso 1 1 calc R . . C23 C 0.6836(3) 0.0311(2) 0.01370(13) 0.0457(7) Uani 1 1 d . . . H23 H 0.7566 0.0379 -0.0052 0.055 Uiso 1 1 calc R . . C24 C 0.6861(3) -0.02254(18) 0.05480(10) 0.0359(5) Uani 1 1 d . . . C25 C 0.7925(3) -0.07384(16) 0.06855(10) 0.0321(5) Uani 1 1 d . . . C26 C 0.9019(3) -0.08158(19) 0.04152(11) 0.0387(6) Uani 1 1 d . . . H26 H 0.9124 -0.0492 0.0125 0.046 Uiso 1 1 calc R . . C27 C 0.9938(3) -0.13524(19) 0.05635(10) 0.0362(6) Uani 1 1 d . . . C28 C 0.9761(2) -0.18377(17) 0.09938(9) 0.0297(5) Uani 1 1 d . . . C29 C 0.8665(2) -0.17290(17) 0.12447(9) 0.0294(5) Uani 1 1 d . . . H29 H 0.8536 -0.2047 0.1535 0.035 Uiso 1 1 calc R . . C30 C 1.1133(3) -0.1489(2) 0.02807(11) 0.0458(7) Uani 1 1 d . . . H30A H 1.1583 -0.0947 0.0251 0.055 Uiso 1 1 calc R . . H30B H 1.0941 -0.1694 -0.0053 0.055 Uiso 1 1 calc R . . C31 C 1.1946(3) -0.2135(2) 0.05427(11) 0.0456(7) Uani 1 1 d . . . H31 H 1.2767 -0.2239 0.0386 0.055 Uiso 1 1 calc R . . C32 C 1.1999(3) -0.1907(2) 0.10960(11) 0.0429(7) Uani 1 1 d . . . H32A H 1.2710 -0.2156 0.1273 0.051 Uiso 1 1 calc R . . H32B H 1.1915 -0.1296 0.1166 0.051 Uiso 1 1 calc R . . C33 C 1.0780(2) -0.24159(19) 0.11467(10) 0.0335(5) Uani 1 1 d . . . H33 H 1.0658 -0.2728 0.1461 0.040 Uiso 1 1 calc R . . C34 C 1.1216(3) -0.2956(2) 0.06940(11) 0.0408(6) Uani 1 1 d . . . C35 C 1.2080(4) -0.3654(2) 0.08464(13) 0.0537(8) Uani 1 1 d . . . H35A H 1.1600 -0.4155 0.0937 0.081 Uiso 1 1 calc R . . H35B H 1.2572 -0.3468 0.1127 0.081 Uiso 1 1 calc R . . H35C H 1.2632 -0.3794 0.0574 0.081 Uiso 1 1 calc R . . C36 C 1.0252(3) -0.3293(2) 0.03455(13) 0.0500(8) Uani 1 1 d . . . H36A H 1.0661 -0.3562 0.0066 0.075 Uiso 1 1 calc R . . H36B H 0.9735 -0.2825 0.0229 0.075 Uiso 1 1 calc R . . H36C H 0.9735 -0.3708 0.0515 0.075 Uiso 1 1 calc R . . C37 C 0.8430(2) -0.0465(2) 0.30569(11) 0.0368(6) Uani 1 1 d . . . C38 C 0.9306(2) -0.03991(16) 0.21357(10) 0.0304(5) Uani 1 1 d . . . C39 C 0.4516(3) -0.07123(18) 0.17264(11) 0.0352(6) Uani 1 1 d . . . C40 C 0.5405(3) -0.19406(18) 0.11502(11) 0.0349(5) 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 0.02450(9) 0.02500(9) 0.02918(10) -0.00133(7) 0.00012(7) 0.00062(6) Ru2 0.02816(9) 0.02711(10) 0.03227(10) -0.00519(7) -0.00206(7) 0.00002(7) Cl1 0.0326(3) 0.0249(3) 0.0342(3) -0.0011(2) 0.0045(2) 0.0003(2) O1 0.0373(9) 0.0276(9) 0.0312(9) -0.0044(7) -0.0067(7) 0.0000(7) O2 0.0413(12) 0.0825(18) 0.0360(12) 0.0124(11) -0.0055(9) 0.0070(12) O3 0.0325(10) 0.0446(11) 0.0470(12) -0.0062(9) 0.0051(9) 0.0021(9) O4 0.0325(10) 0.0537(14) 0.0557(14) -0.0126(11) 0.0011(10) 0.0036(10) O5 0.0420(11) 0.0384(10) 0.0514(13) -0.0142(9) 0.0004(10) -0.0065(9) N1 0.0259(9) 0.0268(9) 0.0320(10) -0.0042(8) 0.0004(8) 0.0036(9) N2 0.0337(10) 0.0252(9) 0.0300(10) -0.0037(7) -0.0010(9) -0.0044(8) C1 0.0317(10) 0.0245(10) 0.0309(11) 0.0003(9) -0.0042(9) -0.0055(9) C2 0.0338(12) 0.0364(13) 0.0376(14) -0.0016(11) 0.0004(11) -0.0039(10) C3 0.0412(13) 0.0366(13) 0.0417(15) -0.0024(12) -0.0014(12) -0.0114(11) C4 0.0523(16) 0.0291(12) 0.0382(14) 0.0000(11) -0.0037(13) -0.0069(12) C5 0.0405(13) 0.0272(12) 0.0357(13) -0.0028(9) -0.0019(11) -0.0012(10) C6 0.0335(12) 0.0282(11) 0.0301(12) -0.0032(9) -0.0024(9) -0.0018(9) C7 0.0312(11) 0.0265(11) 0.0340(12) 0.0001(9) -0.0028(10) 0.0008(10) C8 0.0372(13) 0.0269(12) 0.0470(16) -0.0054(11) 0.0015(12) 0.0046(10) C9 0.0297(11) 0.0316(12) 0.0397(14) -0.0084(10) 0.0019(10) 0.0034(10) C10 0.0257(11) 0.0336(12) 0.0306(12) -0.0065(9) -0.0005(9) -0.0001(9) C11 0.0306(11) 0.0243(11) 0.0295(11) -0.0009(9) 0.0014(9) -0.0005(9) C12 0.0412(15) 0.0378(15) 0.065(2) -0.0154(14) 0.0101(15) 0.0054(12) C13 0.0351(13) 0.0438(15) 0.0456(17) -0.0109(12) 0.0116(12) 0.0048(12) C14 0.0287(11) 0.0427(14) 0.0330(13) -0.0051(11) 0.0022(9) 0.0007(11) C15 0.0289(12) 0.0331(12) 0.0330(13) -0.0031(10) 0.0005(9) -0.0001(10) C16 0.0392(14) 0.0555(17) 0.0296(13) -0.0072(12) 0.0065(10) -0.0022(13) C17 0.061(2) 0.106(3) 0.0382(18) -0.013(2) -0.0051(16) -0.016(2) C18 0.0509(19) 0.070(2) 0.0478(19) 0.0041(16) 0.0178(16) -0.0048(17) C19 0.0404(14) 0.0316(12) 0.0309(12) -0.0052(10) -0.0080(10) 0.0029(11) C20 0.0494(17) 0.0510(18) 0.0447(16) -0.0103(14) -0.0152(14) 0.0126(15) C21 0.063(2) 0.062(2) 0.0478(19) 0.0000(16) -0.0225(17) 0.0172(19) C22 0.069(2) 0.0509(19) 0.0465(19) 0.0044(14) -0.0223(17) 0.0049(17) C23 0.0537(17) 0.0400(16) 0.0434(16) 0.0067(13) -0.0106(14) -0.0046(14) C24 0.0423(14) 0.0310(12) 0.0345(13) -0.0026(10) -0.0110(10) -0.0024(11) C25 0.0365(13) 0.0282(11) 0.0317(12) -0.0012(9) -0.0040(10) -0.0060(10) C26 0.0434(14) 0.0417(14) 0.0310(13) 0.0065(11) 0.0002(11) -0.0101(12) C27 0.0366(13) 0.0447(15) 0.0272(12) 0.0013(11) 0.0012(10) -0.0064(12) C28 0.0296(11) 0.0326(12) 0.0269(11) -0.0009(9) -0.0002(9) -0.0049(10) C29 0.0303(11) 0.0304(12) 0.0276(12) -0.0014(9) 0.0009(9) -0.0043(9) C30 0.0376(14) 0.068(2) 0.0320(14) 0.0084(13) 0.0102(12) -0.0056(15) C31 0.0366(14) 0.068(2) 0.0324(14) -0.0001(13) 0.0085(11) -0.0011(14) C32 0.0335(14) 0.0593(19) 0.0358(15) -0.0012(13) 0.0016(11) -0.0054(13) C33 0.0303(12) 0.0433(14) 0.0269(12) -0.0003(10) 0.0015(9) 0.0007(10) C34 0.0363(14) 0.0524(17) 0.0338(14) -0.0032(12) 0.0029(11) 0.0075(13) C35 0.058(2) 0.061(2) 0.0414(17) -0.0055(15) 0.0079(15) 0.0165(17) C36 0.0567(19) 0.0538(19) 0.0394(16) -0.0142(14) -0.0052(14) 0.0042(16) C37 0.0286(12) 0.0452(15) 0.0367(14) 0.0016(11) 0.0015(11) 0.0023(11) C38 0.0280(11) 0.0292(12) 0.0340(13) -0.0030(9) -0.0025(9) 0.0024(9) C39 0.0338(13) 0.0341(13) 0.0376(14) -0.0073(10) -0.0043(11) -0.0021(10) C40 0.0319(12) 0.0355(13) 0.0375(14) -0.0033(11) 0.0021(10) 0.0000(11) _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 C37 1.859(3) . ? Ru1 C38 1.884(3) . ? Ru1 C1 2.042(2) . ? Ru1 O1 2.0856(19) . ? Ru1 N1 2.119(2) . ? Ru1 Cl1 2.5420(6) . ? Ru2 C40 1.854(3) . ? Ru2 C39 1.878(3) . ? Ru2 C19 2.032(3) . ? Ru2 O1 2.0869(18) . ? Ru2 N2 2.126(2) . ? Ru2 Cl1 2.5508(7) . ? O1 H1 0.76(4) . ? O2 C37 1.124(4) . ? O3 C38 1.126(3) . ? O4 C39 1.140(4) . ? O5 C40 1.150(4) . ? N1 C7 1.345(3) . ? N1 C11 1.358(3) . ? N2 C29 1.336(3) . ? N2 C25 1.356(3) . ? C1 C2 1.399(3) . ? C1 C6 1.409(4) . ? C2 C3 1.390(4) . ? C2 H2 0.9500 . ? C3 C4 1.396(4) . ? C3 H3 0.9500 . ? C4 C5 1.368(4) . ? C4 H4 0.9500 . ? C5 C6 1.405(4) . ? C5 H5 0.9500 . ? C6 C7 1.463(4) . ? C7 C8 1.406(4) . ? C8 C9 1.367(4) . ? C8 H8 0.9500 . ? C9 C10 1.399(4) . ? C9 C12 1.509(4) . ? C10 C11 1.381(3) . ? C10 C15 1.487(4) . ? C11 H11 0.9500 . ? C12 C13 1.536(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.539(4) . ? C13 C16 1.564(5) . ? C13 H13 1.0000 . ? C14 C15 1.567(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.592(4) . ? C15 H15 1.0000 . ? C16 C17 1.514(5) . ? C16 C18 1.533(5) . ? 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 C20 1.401(4) . ? C19 C24 1.423(4) . ? C20 C21 1.396(5) . ? C20 H20 0.9500 . ? C21 C22 1.417(6) . ? C21 H21 0.9500 . ? C22 C23 1.361(5) . ? C22 H22 0.9500 . ? C23 C24 1.408(4) . ? C23 H23 0.9500 . ? C24 C25 1.458(4) . ? C25 C26 1.400(4) . ? C26 C27 1.369(4) . ? C26 H26 0.9500 . ? C27 C28 1.417(4) . ? C27 C30 1.522(4) . ? C28 C29 1.381(4) . ? C28 C33 1.492(4) . ? C29 H29 0.9500 . ? C30 C31 1.526(5) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.555(4) . ? C31 C34 1.577(5) . ? C31 H31 1.0000 . ? C32 C33 1.552(4) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.576(4) . ? C33 H33 1.0000 . ? C34 C35 1.506(5) . ? C34 C36 1.509(4) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? 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 C37 Ru1 C38 91.97(12) . . ? C37 Ru1 C1 91.79(12) . . ? C38 Ru1 C1 92.57(11) . . ? C37 Ru1 O1 175.99(10) . . ? C38 Ru1 O1 91.46(10) . . ? C1 Ru1 O1 90.13(9) . . ? C37 Ru1 N1 91.11(10) . . ? C38 Ru1 N1 171.41(10) . . ? C1 Ru1 N1 79.31(9) . . ? O1 Ru1 N1 85.79(8) . . ? C37 Ru1 Cl1 97.98(10) . . ? C38 Ru1 Cl1 95.76(8) . . ? C1 Ru1 Cl1 166.90(7) . . ? O1 Ru1 Cl1 79.60(5) . . ? N1 Ru1 Cl1 91.75(6) . . ? C40 Ru2 C39 91.78(12) . . ? C40 Ru2 C19 89.65(12) . . ? C39 Ru2 C19 93.53(12) . . ? C40 Ru2 O1 175.48(11) . . ? C39 Ru2 O1 92.67(10) . . ? C19 Ru2 O1 89.26(9) . . ? C40 Ru2 N2 90.14(10) . . ? C39 Ru2 N2 173.08(11) . . ? C19 Ru2 N2 79.82(10) . . ? O1 Ru2 N2 85.35(8) . . ? C40 Ru2 Cl1 101.10(9) . . ? C39 Ru2 Cl1 94.40(9) . . ? C19 Ru2 Cl1 166.41(8) . . ? O1 Ru2 Cl1 79.37(6) . . ? N2 Ru2 Cl1 91.76(6) . . ? Ru1 Cl1 Ru2 86.88(2) . . ? Ru1 O1 Ru2 114.13(9) . . ? Ru1 O1 H1 124(3) . . ? Ru2 O1 H1 99(3) . . ? C7 N1 C11 119.4(2) . . ? C7 N1 Ru1 114.66(18) . . ? C11 N1 Ru1 125.93(16) . . ? C29 N2 C25 119.9(2) . . ? C29 N2 Ru2 125.85(17) . . ? C25 N2 Ru2 114.25(18) . . ? C2 C1 C6 118.0(2) . . ? C2 C1 Ru1 128.5(2) . . ? C6 C1 Ru1 113.15(17) . . ? C3 C2 C1 121.2(3) . . ? C3 C2 H2 119.4 . . ? C1 C2 H2 119.4 . . ? C2 C3 C4 120.0(3) . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 119.8(3) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? C4 C5 C6 120.8(3) . . ? C4 C5 H5 119.6 . . ? C6 C5 H5 119.6 . . ? C5 C6 C1 120.1(3) . . ? C5 C6 C7 122.8(3) . . ? C1 C6 C7 117.0(2) . . ? N1 C7 C8 120.4(2) . . ? N1 C7 C6 114.3(2) . . ? C8 C7 C6 125.3(2) . . ? C9 C8 C7 120.4(2) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? C8 C9 C10 118.7(2) . . ? C8 C9 C12 123.0(3) . . ? C10 C9 C12 118.2(3) . . ? C11 C10 C9 118.9(2) . . ? C11 C10 C15 123.8(2) . . ? C9 C10 C15 117.4(2) . . ? N1 C11 C10 122.1(2) . . ? N1 C11 H11 118.9 . . ? C10 C11 H11 118.9 . . ? C9 C12 C13 110.6(2) . . ? C9 C12 H12A 109.5 . . ? C13 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? C13 C12 H12B 109.5 . . ? H12A C12 H12B 108.1 . . ? C12 C13 C14 108.9(2) . . ? C12 C13 C16 110.8(3) . . ? C14 C13 C16 88.3(2) . . ? C12 C13 H13 115.3 . . ? C14 C13 H13 115.3 . . ? C16 C13 H13 115.3 . . ? C13 C14 C15 86.6(2) . . ? C13 C14 H14A 114.2 . . ? C15 C14 H14A 114.2 . . ? C13 C14 H14B 114.2 . . ? C15 C14 H14B 114.2 . . ? H14A C14 H14B 111.4 . . ? C10 C15 C14 106.8(2) . . ? C10 C15 C16 109.4(2) . . ? C14 C15 C16 86.4(2) . . ? C10 C15 H15 116.7 . . ? C14 C15 H15 116.7 . . ? C16 C15 H15 116.7 . . ? C17 C16 C18 108.8(3) . . ? C17 C16 C13 118.0(3) . . ? C18 C16 C13 112.2(3) . . ? C17 C16 C15 120.5(3) . . ? C18 C16 C15 110.7(3) . . ? C13 C16 C15 84.9(2) . . ? 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 . . ? C20 C19 C24 118.4(3) . . ? C20 C19 Ru2 127.9(2) . . ? C24 C19 Ru2 113.55(19) . . ? C21 C20 C19 120.9(4) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C20 C21 C22 120.1(3) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C23 C22 C21 119.3(3) . . ? C23 C22 H22 120.4 . . ? C21 C22 H22 120.4 . . ? C22 C23 C24 121.8(3) . . ? C22 C23 H23 119.1 . . ? C24 C23 H23 119.1 . . ? C23 C24 C19 119.5(3) . . ? C23 C24 C25 123.8(3) . . ? C19 C24 C25 116.7(2) . . ? N2 C25 C26 119.6(3) . . ? N2 C25 C24 114.8(2) . . ? C26 C25 C24 125.5(3) . . ? C27 C26 C25 120.8(3) . . ? C27 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? C26 C27 C28 118.9(3) . . ? C26 C27 C30 123.8(3) . . ? C28 C27 C30 117.3(3) . . ? C29 C28 C27 117.4(3) . . ? C29 C28 C33 124.9(2) . . ? C27 C28 C33 117.7(2) . . ? N2 C29 C28 123.4(2) . . ? N2 C29 H29 118.3 . . ? C28 C29 H29 118.3 . . ? C27 C30 C31 110.3(2) . . ? C27 C30 H30A 109.6 . . ? C31 C30 H30A 109.6 . . ? C27 C30 H30B 109.6 . . ? C31 C30 H30B 109.6 . . ? H30A C30 H30B 108.1 . . ? C30 C31 C32 108.8(3) . . ? C30 C31 C34 112.7(3) . . ? C32 C31 C34 87.4(2) . . ? C30 C31 H31 114.9 . . ? C32 C31 H31 114.9 . . ? C34 C31 H31 114.9 . . ? C33 C32 C31 86.3(2) . . ? C33 C32 H32A 114.3 . . ? C31 C32 H32A 114.3 . . ? C33 C32 H32B 114.3 . . ? C31 C32 H32B 114.3 . . ? H32A C32 H32B 111.4 . . ? C28 C33 C32 106.6(2) . . ? C28 C33 C34 109.5(2) . . ? C32 C33 C34 87.5(2) . . ? C28 C33 H33 116.5 . . ? C32 C33 H33 116.5 . . ? C34 C33 H33 116.5 . . ? C35 C34 C36 110.2(3) . . ? C35 C34 C33 111.5(3) . . ? C36 C34 C33 118.7(2) . . ? C35 C34 C31 111.5(3) . . ? C36 C34 C31 118.1(3) . . ? C33 C34 C31 84.7(2) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O2 C37 Ru1 178.4(3) . . ? O3 C38 Ru1 175.8(2) . . ? O4 C39 Ru2 177.8(3) . . ? O5 C40 Ru2 176.1(3) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 30.06 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.788 _refine_diff_density_min -1.655 _refine_diff_density_rms 0.088 _exptl_crystal_recrystallization_method 'solvent diffusion' ### END