# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_7aop _database_code_depnum_ccdc_archive 'CCDC 787821' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C26 H42 Cl3 N8 O Ru' _chemical_formula_sum 'C26 H42 Cl3 N8 O Ru' _chemical_melting_point ? _exptl_crystal_description plate _exptl_crystal_colour orange _diffrn_ambient_temperature 293(2) _chemical_formula_weight 690.10 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 _chemical_absolute_configuration ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 10.3249(6) _cell_length_b 10.8751(5) _cell_length_c 29.3895(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3300.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6784 _cell_measurement_theta_min 1.993 _cell_measurement_theta_max 26.315 _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.389 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1428 _exptl_absorpt_coefficient_mu 0.750 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.7740 _exptl_absorpt_correction_T_max 0.9220 _exptl_absorpt_process_details 'CrysAlis CCD, Oxford 2001' _exptl_special_details ; ? ; _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 'Oxford Sapphire CCD diffractometer' _diffrn_measurement_method 'omega - 2theta' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24985 _diffrn_reflns_av_R_equivalents 0.0616 _diffrn_reflns_av_sigmaI/netI 0.0687 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 26.37 _reflns_number_total 6750 _reflns_number_gt 5156 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrysAlisCCD _computing_cell_refinement ? _computing_data_reduction 'CrysAlis 171' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WinGX v1.80.05' _computing_publication_material CIFTAB _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. Two soft restraints were applied for the coordinated water molecule to keep reasonable geometry of O5 water: DFIX 0.82 0.1 O5 H5A O5 H5B ; _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^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.03(3) _refine_ls_number_reflns 6750 _refine_ls_number_parameters 380 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0574 _refine_ls_R_factor_gt 0.0390 _refine_ls_wR_factor_ref 0.0692 _refine_ls_wR_factor_gt 0.0661 _refine_ls_goodness_of_fit_ref 0.922 _refine_ls_restrained_S_all 0.922 _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 0.45842(3) 0.12170(3) 0.123318(10) 0.03695(8) Uani 1 1 d . . . Cl2 Cl 0.53524(13) -0.02079(9) 0.17541(4) 0.0572(3) Uani 1 1 d . . . Cl3 Cl 0.30420(11) -0.01462(11) 0.09672(4) 0.0660(3) Uani 1 1 d . . . Cl4 Cl 0.39805(12) 0.27163(11) 0.07085(4) 0.0656(3) Uani 1 1 d . . . O5 O 0.5925(3) 0.2513(3) 0.14898(10) 0.0458(7) Uani 1 1 d D . . H5A H 0.649(4) 0.261(4) 0.1324(14) 0.069 Uiso 1 1 d D . . H5B H 0.549(4) 0.311(4) 0.1489(15) 0.069 Uiso 1 1 d D . . N13 N 0.3290(3) 0.1826(3) 0.17238(11) 0.0415(8) Uani 1 1 d . . . C12 C 0.2430(4) 0.1138(4) 0.19538(14) 0.0516(10) Uani 1 1 d . . . H12 H 0.2301 0.0311 0.1887 0.062 Uiso 1 1 calc R . . N11 N 0.1787(3) 0.1691(3) 0.22766(12) 0.0561(10) Uani 1 1 d . . . N18 N 0.2268(3) 0.2863(3) 0.22524(10) 0.0410(8) Uani 1 1 d . . . C17 C 0.1949(3) 0.3869(4) 0.25136(12) 0.0435(9) Uani 1 1 d . . . C16 C 0.2584(4) 0.4894(4) 0.23916(13) 0.0455(10) Uani 1 1 d . . . H16 H 0.2392 0.5619 0.2545 0.055 Uiso 1 1 calc R . . C15 C 0.3525(4) 0.4936(4) 0.20445(13) 0.0433(10) Uani 1 1 d . A . N14 N 0.3845(3) 0.3948(3) 0.18157(9) 0.0381(7) Uani 1 1 d . . . C13A C 0.3192(3) 0.2937(3) 0.19166(13) 0.0352(9) Uani 1 1 d . . . C21 C 0.4147(4) 0.6134(4) 0.19052(14) 0.0595(12) Uani 1 1 d . . . C22 C 0.478(3) 0.684(3) 0.2300(12) 0.084(11) Uani 0.40 1 d P A 1 H22A H 0.4175 0.6922 0.2545 0.126 Uiso 0.40 1 calc PR A 1 H22B H 0.5048 0.7636 0.2198 0.126 Uiso 0.40 1 calc PR A 1 H22C H 0.5528 0.6388 0.2405 0.126 Uiso 0.40 1 calc PR A 1 C29 C 0.4125(18) 0.7057(19) 0.2314(8) 0.084(7) Uani 0.60 1 d P A 2 H29A H 0.3245 0.7205 0.2404 0.126 Uiso 0.60 1 calc PR A 2 H29B H 0.4519 0.7818 0.2223 0.126 Uiso 0.60 1 calc PR A 2 H29C H 0.4598 0.6715 0.2565 0.126 Uiso 0.60 1 calc PR A 2 C23 C 0.3196(6) 0.6771(5) 0.15764(18) 0.0933(19) Uani 1 1 d . A . H23A H 0.2373 0.6874 0.1724 0.140 Uiso 1 1 calc R . . H23B H 0.3090 0.6275 0.1309 0.140 Uiso 1 1 calc R . . H23C H 0.3533 0.7562 0.1492 0.140 Uiso 1 1 calc R . . C24 C 0.5379(6) 0.5914(5) 0.1637(2) 0.123(2) Uani 1 1 d . A . H24A H 0.5215 0.5324 0.1401 0.184 Uiso 1 1 calc R . . H24B H 0.6039 0.5605 0.1836 0.184 Uiso 1 1 calc R . . H24C H 0.5664 0.6673 0.1504 0.184 Uiso 1 1 calc R . . C25 C 0.0971(4) 0.3723(5) 0.28924(14) 0.0570(11) Uani 1 1 d . . . C26 C 0.1382(5) 0.2737(5) 0.32301(17) 0.0917(19) Uani 1 1 d . . . H26A H 0.1378 0.1949 0.3083 0.138 Uiso 1 1 calc R . . H26B H 0.0789 0.2726 0.3482 0.138 Uiso 1 1 calc R . . H26C H 0.2238 0.2914 0.3339 0.138 Uiso 1 1 calc R . . C27 C 0.0861(4) 0.4943(4) 0.31575(15) 0.0693(14) Uani 1 1 d . . . H27A H 0.0566 0.5580 0.2957 0.104 Uiso 1 1 calc R . . H27B H 0.1694 0.5162 0.3278 0.104 Uiso 1 1 calc R . . H27C H 0.0255 0.4847 0.3403 0.104 Uiso 1 1 calc R . . C28 C -0.0350(5) 0.3443(5) 0.26812(17) 0.0856(16) Uani 1 1 d . . . H28A H -0.0325 0.2651 0.2537 0.128 Uiso 1 1 calc R . . H28B H -0.0554 0.4060 0.2459 0.128 Uiso 1 1 calc R . . H28C H -0.1000 0.3443 0.2915 0.128 Uiso 1 1 calc R . . N33 N 0.5971(3) 0.0517(3) 0.07931(10) 0.0430(8) Uani 1 1 d . . . C32 C 0.5977(5) -0.0627(4) 0.06117(14) 0.0553(12) Uani 1 1 d . . . H32 H 0.5262 -0.1144 0.0630 0.066 Uiso 1 1 calc R . . N31 N 0.7038(4) -0.0961(3) 0.04113(12) 0.0590(10) Uani 1 1 d . . . N38 N 0.7808(3) 0.0053(3) 0.04710(11) 0.0466(8) Uani 1 1 d . . . C37 C 0.9083(4) 0.0220(4) 0.03338(12) 0.0467(11) Uani 1 1 d . . . C36 C 0.9583(4) 0.1314(4) 0.04555(11) 0.0485(9) Uani 1 1 d . . . H36 H 1.0435 0.1486 0.0375 0.058 Uiso 1 1 calc R . . C35 C 0.8890(4) 0.2208(4) 0.06971(12) 0.0442(10) Uani 1 1 d . . . N34 N 0.7669(3) 0.2022(3) 0.08197(10) 0.0372(7) Uani 1 1 d . . . C33 C 0.7156(4) 0.0941(3) 0.07052(12) 0.0364(9) Uani 1 1 d . . . C41 C 0.9524(4) 0.3411(3) 0.08375(13) 0.0504(10) Uani 1 1 d . . . C42 C 1.0140(7) 0.4018(5) 0.04319(18) 0.120(3) Uani 1 1 d . . . H42A H 0.9492 0.4457 0.0263 0.179 Uiso 1 1 calc R . . H42B H 1.0526 0.3403 0.0241 0.179 Uiso 1 1 calc R . . H42C H 1.0795 0.4582 0.0533 0.179 Uiso 1 1 calc R . . C43 C 0.8565(5) 0.4284(4) 0.1051(2) 0.098(2) Uani 1 1 d . . . H43A H 0.7876 0.4446 0.0840 0.146 Uiso 1 1 calc R . . H43B H 0.8993 0.5040 0.1127 0.146 Uiso 1 1 calc R . . H43C H 0.8215 0.3921 0.1322 0.146 Uiso 1 1 calc R . . C44 C 1.0571(5) 0.3122(5) 0.11877(19) 0.0936(17) Uani 1 1 d . . . H44A H 1.1192 0.2568 0.1057 0.140 Uiso 1 1 calc R . . H44B H 1.0183 0.2748 0.1450 0.140 Uiso 1 1 calc R . . H44C H 1.0997 0.3870 0.1276 0.140 Uiso 1 1 calc R . . C45 C 0.9745(5) -0.0815(4) 0.00751(13) 0.0596(13) Uani 1 1 d . . . C46 C 1.1075(5) -0.0352(5) -0.00946(16) 0.0840(17) Uani 1 1 d . . . H46A H 1.0952 0.0344 -0.0291 0.126 Uiso 1 1 calc R . . H46B H 1.1502 -0.0997 -0.0260 0.126 Uiso 1 1 calc R . . H46C H 1.1597 -0.0116 0.0161 0.126 Uiso 1 1 calc R . . C47 C 0.8946(5) -0.1173(5) -0.03455(13) 0.0766(14) Uani 1 1 d . . . H47A H 0.8153 -0.1554 -0.0250 0.115 Uiso 1 1 calc R . . H47B H 0.9433 -0.1738 -0.0529 0.115 Uiso 1 1 calc R . . H47C H 0.8754 -0.0449 -0.0520 0.115 Uiso 1 1 calc R . . C48 C 0.9957(5) -0.1912(4) 0.03899(16) 0.0836(19) Uani 1 1 d . . . H48A H 0.9134 -0.2228 0.0487 0.125 Uiso 1 1 calc R . . H48B H 1.0448 -0.1656 0.0651 0.125 Uiso 1 1 calc R . . H48C H 1.0423 -0.2542 0.0230 0.125 Uiso 1 1 calc R . . 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 0.03286(14) 0.03153(13) 0.04645(16) -0.00233(15) 0.00065(16) -0.00373(15) Cl2 0.0662(7) 0.0407(6) 0.0647(7) 0.0067(5) -0.0073(6) 0.0043(6) Cl3 0.0506(7) 0.0638(8) 0.0836(8) -0.0163(6) -0.0100(6) -0.0164(6) Cl4 0.0784(8) 0.0600(7) 0.0585(7) 0.0136(6) 0.0029(6) 0.0143(6) O5 0.0380(18) 0.0372(16) 0.0623(19) -0.0097(14) 0.0175(14) -0.0075(13) N13 0.0336(19) 0.0349(19) 0.056(2) 0.0006(16) 0.0050(16) -0.0045(15) C12 0.041(2) 0.034(2) 0.079(3) -0.003(2) 0.013(2) -0.008(2) N11 0.042(2) 0.042(2) 0.084(3) 0.0003(19) 0.0267(19) -0.0087(16) N18 0.0341(19) 0.042(2) 0.047(2) 0.0036(16) 0.0055(16) -0.0019(16) C17 0.038(2) 0.045(2) 0.048(2) -0.005(2) -0.0004(17) 0.006(2) C16 0.052(3) 0.039(3) 0.046(3) -0.0062(19) -0.002(2) 0.002(2) C15 0.049(3) 0.033(2) 0.048(3) 0.0023(19) -0.009(2) -0.0038(19) N14 0.0373(17) 0.0317(19) 0.0452(18) 0.0040(15) -0.0005(14) -0.0049(15) C13A 0.027(2) 0.034(2) 0.045(2) 0.0059(18) 0.0026(18) 0.0020(17) C21 0.078(3) 0.038(2) 0.063(3) 0.002(2) 0.000(2) -0.011(3) C22 0.13(3) 0.067(14) 0.054(10) -0.010(9) -0.023(17) -0.029(15) C29 0.140(17) 0.049(9) 0.064(7) 0.010(7) -0.013(13) -0.054(12) C23 0.120(5) 0.072(4) 0.088(4) 0.033(3) 0.003(4) -0.001(3) C24 0.090(4) 0.065(4) 0.213(7) 0.014(4) 0.050(5) -0.033(4) C25 0.049(2) 0.055(3) 0.067(3) 0.000(3) 0.018(2) 0.010(3) C26 0.100(4) 0.092(4) 0.083(4) 0.027(3) 0.050(3) 0.030(4) C27 0.061(3) 0.076(4) 0.072(3) -0.007(3) 0.011(2) 0.012(3) C28 0.052(3) 0.090(4) 0.115(4) -0.021(3) 0.035(3) 0.001(3) N33 0.044(2) 0.0343(18) 0.051(2) -0.0104(15) 0.0056(16) -0.0045(15) C32 0.062(3) 0.039(2) 0.065(3) -0.013(2) 0.009(2) -0.006(2) N31 0.065(3) 0.045(2) 0.067(2) -0.0219(18) 0.0071(19) -0.003(2) N38 0.053(2) 0.042(2) 0.045(2) -0.0048(16) 0.0048(17) 0.0108(18) C37 0.051(3) 0.060(3) 0.030(2) 0.0053(19) 0.0055(19) 0.018(2) C36 0.038(2) 0.060(3) 0.047(2) 0.006(2) 0.010(2) 0.002(3) C35 0.036(2) 0.052(3) 0.045(2) 0.008(2) -0.002(2) 0.001(2) N34 0.0340(19) 0.0387(19) 0.0390(19) -0.0021(14) 0.0034(15) 0.0001(15) C33 0.041(2) 0.035(2) 0.033(2) -0.0051(16) 0.0011(17) 0.0067(18) C41 0.036(2) 0.050(2) 0.065(3) 0.0035(19) 0.000(2) -0.005(2) C42 0.176(7) 0.095(5) 0.088(4) 0.011(3) 0.031(4) -0.052(5) C43 0.057(3) 0.060(3) 0.176(6) -0.034(3) -0.002(3) -0.012(3) C44 0.083(4) 0.082(3) 0.115(4) -0.002(3) -0.041(4) -0.004(3) C45 0.069(3) 0.066(3) 0.044(3) -0.004(2) 0.015(2) 0.026(3) C46 0.069(3) 0.110(5) 0.073(4) -0.005(3) 0.025(3) 0.036(3) C47 0.108(4) 0.077(3) 0.045(3) -0.014(3) 0.006(3) 0.029(4) C48 0.106(5) 0.077(4) 0.068(3) 0.002(3) 0.018(3) 0.040(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N13 2.074(3) . ? Ru1 N33 2.075(3) . ? Ru1 O5 2.115(3) . ? Ru1 Cl3 2.3118(11) . ? Ru1 Cl2 2.3182(10) . ? Ru1 Cl4 2.3291(11) . ? O5 H5A 0.76(4) . ? O5 H5B 0.79(4) . ? N13 C12 1.343(5) . ? N13 C13A 1.338(5) . ? C12 N11 1.305(5) . ? C12 H12 0.9300 . ? N11 N18 1.369(4) . ? N18 C13A 1.375(4) . ? N18 C17 1.377(5) . ? C17 C16 1.341(5) . ? C17 C25 1.512(5) . ? C16 C15 1.409(5) . ? C16 H16 0.9300 . ? C15 N14 1.310(5) . ? C15 C21 1.510(5) . ? N14 C13A 1.323(4) . ? C21 C22 1.54(3) . ? C21 C24 1.516(7) . ? C21 C23 1.542(6) . ? C21 C29 1.56(2) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C26 1.522(6) . ? C25 C28 1.529(6) . ? C25 C27 1.543(6) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? N33 C33 1.333(4) . ? N33 C32 1.354(5) . ? C32 N31 1.295(5) . ? C32 H32 0.9300 . ? N31 N38 1.370(4) . ? N38 C33 1.364(4) . ? N38 C37 1.389(5) . ? C37 C36 1.345(5) . ? C37 C45 1.521(6) . ? C36 C35 1.401(5) . ? C36 H36 0.9300 . ? C35 N34 1.327(4) . ? C35 C41 1.520(5) . ? N34 C33 1.332(4) . ? C41 C42 1.504(6) . ? C41 C43 1.508(6) . ? C41 C44 1.526(6) . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 C48 1.525(6) . ? C45 C47 1.536(6) . ? C45 C46 1.545(7) . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? 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 N13 Ru1 N33 174.39(13) . . ? N13 Ru1 O5 87.76(11) . . ? N33 Ru1 O5 90.86(11) . . ? N13 Ru1 Cl3 89.78(9) . . ? N33 Ru1 Cl3 91.68(9) . . ? O5 Ru1 Cl3 177.34(8) . . ? N13 Ru1 Cl2 88.55(9) . . ? N33 Ru1 Cl2 85.99(9) . . ? O5 Ru1 Cl2 89.20(9) . . ? Cl3 Ru1 Cl2 91.74(4) . . ? N13 Ru1 Cl4 93.69(9) . . ? N33 Ru1 Cl4 91.66(9) . . ? O5 Ru1 Cl4 86.83(9) . . ? Cl3 Ru1 Cl4 92.33(4) . . ? Cl2 Ru1 Cl4 175.36(5) . . ? Ru1 O5 H5A 111(3) . . ? Ru1 O5 H5B 100(3) . . ? H5A O5 H5B 108(5) . . ? C12 N13 C13A 103.9(3) . . ? C12 N13 Ru1 126.7(3) . . ? C13A N13 Ru1 129.1(2) . . ? N11 C12 N13 116.4(4) . . ? N11 C12 H12 121.8 . . ? N13 C12 H12 121.8 . . ? C12 N11 N18 101.9(3) . . ? N11 N18 C13A 110.1(3) . . ? N11 N18 C17 128.6(3) . . ? C13A N18 C17 121.3(3) . . ? C16 C17 N18 113.2(3) . . ? C16 C17 C25 127.6(4) . . ? N18 C17 C25 119.1(4) . . ? C17 C16 C15 123.9(4) . . ? C17 C16 H16 118.1 . . ? C15 C16 H16 118.1 . . ? N14 C15 C16 121.3(4) . . ? N14 C15 C21 117.5(4) . . ? C16 C15 C21 121.2(4) . . ? C15 N14 C13A 116.0(3) . . ? N14 C13A N13 128.1(3) . . ? N14 C13A N18 124.3(3) . . ? N13 C13A N18 107.7(3) . . ? C22 C21 C15 113.9(14) . . ? C22 C21 C24 96.5(12) . . ? C15 C21 C24 111.2(4) . . ? C22 C21 C23 121.5(13) . . ? C15 C21 C23 106.6(4) . . ? C24 C21 C23 106.2(4) . . ? C22 C21 C29 26.9(15) . . ? C15 C21 C29 109.8(8) . . ? C24 C21 C29 120.9(8) . . ? C23 C21 C29 100.6(8) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? C21 C29 H29A 109.5 . . ? C21 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C21 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 C28 111.9(4) . . ? C26 C25 C17 111.6(3) . . ? C28 C25 C17 108.5(3) . . ? C26 C25 C27 107.3(4) . . ? C28 C25 C27 108.1(4) . . ? C17 C25 C27 109.3(4) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C33 N33 C32 103.7(3) . . ? C33 N33 Ru1 128.9(2) . . ? C32 N33 Ru1 125.9(3) . . ? N31 C32 N33 116.1(4) . . ? N31 C32 H32 121.9 . . ? N33 C32 H32 121.9 . . ? C32 N31 N38 102.0(3) . . ? N31 N38 C33 110.4(3) . . ? N31 N38 C37 128.2(3) . . ? C33 N38 C37 121.4(4) . . ? C36 C37 N38 113.8(4) . . ? C36 C37 C45 127.9(4) . . ? N38 C37 C45 118.3(4) . . ? C37 C36 C35 123.5(4) . . ? C37 C36 H36 118.2 . . ? C35 C36 H36 118.2 . . ? N34 C35 C36 121.1(4) . . ? N34 C35 C41 117.8(4) . . ? C36 C35 C41 121.0(4) . . ? C35 N34 C33 116.3(3) . . ? N33 C33 N34 128.4(3) . . ? N33 C33 N38 107.8(3) . . ? N34 C33 N38 123.9(4) . . ? C42 C41 C35 110.2(4) . . ? C42 C41 C43 109.3(4) . . ? C35 C41 C43 111.8(3) . . ? C42 C41 C44 109.0(4) . . ? C35 C41 C44 108.1(3) . . ? C43 C41 C44 108.3(4) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C48 C45 C47 111.5(4) . . ? C48 C45 C37 109.9(3) . . ? C47 C45 C37 110.4(4) . . ? C48 C45 C46 108.8(4) . . ? C47 C45 C46 107.5(4) . . ? C37 C45 C46 108.7(4) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N33 Ru1 N13 C12 -68.1(14) . . . . ? O5 Ru1 N13 C12 -143.9(3) . . . . ? Cl3 Ru1 N13 C12 37.1(3) . . . . ? Cl2 Ru1 N13 C12 -54.7(3) . . . . ? Cl4 Ru1 N13 C12 129.4(3) . . . . ? N33 Ru1 N13 C13A 104.8(13) . . . . ? O5 Ru1 N13 C13A 28.9(3) . . . . ? Cl3 Ru1 N13 C13A -150.1(3) . . . . ? Cl2 Ru1 N13 C13A 118.2(3) . . . . ? Cl4 Ru1 N13 C13A -57.8(3) . . . . ? C13A N13 C12 N11 -0.1(5) . . . . ? Ru1 N13 C12 N11 174.2(3) . . . . ? N13 C12 N11 N18 0.5(5) . . . . ? C12 N11 N18 C13A -0.8(4) . . . . ? C12 N11 N18 C17 -179.9(4) . . . . ? N11 N18 C17 C16 -178.4(4) . . . . ? C13A N18 C17 C16 2.6(5) . . . . ? N11 N18 C17 C25 1.8(6) . . . . ? C13A N18 C17 C25 -177.2(3) . . . . ? N18 C17 C16 C15 -2.6(5) . . . . ? C25 C17 C16 C15 177.2(4) . . . . ? C17 C16 C15 N14 -0.3(6) . . . . ? C17 C16 C15 C21 176.4(4) . . . . ? C16 C15 N14 C13A 3.1(5) . . . . ? C21 C15 N14 C13A -173.7(3) . . . . ? C15 N14 C13A N13 177.2(4) . . . . ? C15 N14 C13A N18 -3.1(5) . . . . ? C12 N13 C13A N14 179.4(4) . . . . ? Ru1 N13 C13A N14 5.3(6) . . . . ? C12 N13 C13A N18 -0.4(4) . . . . ? Ru1 N13 C13A N18 -174.5(2) . . . . ? N11 N18 C13A N14 -179.1(3) . . . . ? C17 N18 C13A N14 0.2(5) . . . . ? N11 N18 C13A N13 0.7(4) . . . . ? C17 N18 C13A N13 180.0(3) . . . . ? N14 C15 C21 C22 -128.0(12) . . . . ? C16 C15 C21 C22 55.2(13) . . . . ? N14 C15 C21 C24 -20.3(6) . . . . ? C16 C15 C21 C24 163.0(4) . . . . ? N14 C15 C21 C23 95.1(4) . . . . ? C16 C15 C21 C23 -81.7(5) . . . . ? N14 C15 C21 C29 -156.8(8) . . . . ? C16 C15 C21 C29 26.5(9) . . . . ? C16 C17 C25 C26 -122.8(5) . . . . ? N18 C17 C25 C26 57.0(5) . . . . ? C16 C17 C25 C28 113.4(5) . . . . ? N18 C17 C25 C28 -66.8(5) . . . . ? C16 C17 C25 C27 -4.3(6) . . . . ? N18 C17 C25 C27 175.5(3) . . . . ? N13 Ru1 N33 C33 -83.2(13) . . . . ? O5 Ru1 N33 C33 -7.4(3) . . . . ? Cl3 Ru1 N33 C33 171.8(3) . . . . ? Cl2 Ru1 N33 C33 -96.6(3) . . . . ? Cl4 Ru1 N33 C33 79.4(3) . . . . ? N13 Ru1 N33 C32 80.5(13) . . . . ? O5 Ru1 N33 C32 156.2(3) . . . . ? Cl3 Ru1 N33 C32 -24.6(3) . . . . ? Cl2 Ru1 N33 C32 67.1(3) . . . . ? Cl4 Ru1 N33 C32 -116.9(3) . . . . ? C33 N33 C32 N31 -1.2(5) . . . . ? Ru1 N33 C32 N31 -168.1(3) . . . . ? N33 C32 N31 N38 0.8(5) . . . . ? C32 N31 N38 C33 -0.1(4) . . . . ? C32 N31 N38 C37 178.6(4) . . . . ? N31 N38 C37 C36 -178.2(4) . . . . ? C33 N38 C37 C36 0.3(5) . . . . ? N31 N38 C37 C45 1.3(6) . . . . ? C33 N38 C37 C45 179.8(3) . . . . ? N38 C37 C36 C35 -0.1(5) . . . . ? C45 C37 C36 C35 -179.6(4) . . . . ? C37 C36 C35 N34 -0.4(6) . . . . ? C37 C36 C35 C41 178.1(4) . . . . ? C36 C35 N34 C33 0.8(5) . . . . ? C41 C35 N34 C33 -177.7(3) . . . . ? C32 N33 C33 N34 -178.5(4) . . . . ? Ru1 N33 C33 N34 -12.1(6) . . . . ? C32 N33 C33 N38 1.0(4) . . . . ? Ru1 N33 C33 N38 167.4(2) . . . . ? C35 N34 C33 N33 178.7(4) . . . . ? C35 N34 C33 N38 -0.7(5) . . . . ? N31 N38 C33 N33 -0.6(4) . . . . ? C37 N38 C33 N33 -179.4(3) . . . . ? N31 N38 C33 N34 178.9(3) . . . . ? C37 N38 C33 N34 0.1(6) . . . . ? N34 C35 C41 C42 -129.1(4) . . . . ? C36 C35 C41 C42 52.4(5) . . . . ? N34 C35 C41 C43 -7.3(5) . . . . ? C36 C35 C41 C43 174.2(4) . . . . ? N34 C35 C41 C44 111.9(4) . . . . ? C36 C35 C41 C44 -66.6(5) . . . . ? C36 C37 C45 C48 111.0(5) . . . . ? N38 C37 C45 C48 -68.4(5) . . . . ? C36 C37 C45 C47 -125.6(5) . . . . ? N38 C37 C45 C47 55.0(5) . . . . ? C36 C37 C45 C46 -8.0(6) . . . . ? N38 C37 C45 C46 172.6(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.630 _refine_diff_density_min -0.565 _refine_diff_density_rms 0.060 ####################################################################### data_toruna _database_code_depnum_ccdc_archive 'CCDC 901853' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'Ru1 Cl3 3(N4 C13 H20), 0.815(O1 C3 H6)' _chemical_formula_sum 'C41.44 H64.89 Cl3 N12 O0.81 Ru' _chemical_melting_point ? _exptl_crystal_description ? _exptl_crystal_colour ? _diffrn_ambient_temperature 94(2) _chemical_formula_weight 951.74 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 _chemical_absolute_configuration ? 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 19.345(6) _cell_length_b 22.677(7) _cell_length_c 22.576(7) _cell_angle_alpha 90.00 _cell_angle_beta 91.49(4) _cell_angle_gamma 90.00 _cell_volume 9900(5) _cell_formula_units_Z 8 _cell_measurement_temperature 94(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_size_max 0.75 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.277 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3993 _exptl_absorpt_coefficient_mu 0.521 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.6958 _exptl_absorpt_correction_T_max 0.9845 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _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 Oxford _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 82423 _diffrn_reflns_av_R_equivalents 0.1395 _diffrn_reflns_av_sigmaI/netI 0.2007 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.48 _diffrn_reflns_theta_max 25.00 _reflns_number_total 17394 _reflns_number_gt 7682 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrysAlisCCD _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WinGX v1.80.05' _computing_publication_material CIFTAB _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. There are 19 restraints. All of them concern partially occupied and disordered solvent molecules which were refined with isotropic thermal displacement parameters. There are three positions of isopropyl groups. Two of them occupy approximately the same space. Hence to keep reasonable model for these molecules we applied SAME restraints and also in one case SIMU restraint: same o17 > c37 same o18 > c38 same o19 > c39 simu 0.02 0.04 C18 C28 ; _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^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17394 _refine_ls_number_parameters 1045 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.1609 _refine_ls_R_factor_gt 0.0706 _refine_ls_wR_factor_ref 0.1173 _refine_ls_wR_factor_gt 0.1079 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.004 _refine_ls_shift/su_max 0.008 _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 0.49323(3) 0.19869(3) 0.11950(2) 0.01937(14) Uani 1 1 d . . . Cl1 Cl 0.49060(8) 0.25350(8) 0.20891(7) 0.0305(4) Uani 1 1 d . . . Cl2 Cl 0.40107(8) 0.25544(7) 0.08042(7) 0.0283(4) Uani 1 1 d . . . Cl3 Cl 0.58412(8) 0.13963(8) 0.15763(7) 0.0273(4) Uani 1 1 d . . . N11 N 0.5016(2) 0.0725(2) -0.0224(2) 0.0215(13) Uani 1 1 d . . . N31 N 0.4963(2) 0.1516(2) 0.03977(19) 0.0144(12) Uani 1 1 d . . . N41 N 0.5014(2) 0.2297(2) -0.0325(2) 0.0193(13) Uani 1 1 d . . . N81 N 0.5033(2) 0.1260(2) -0.0530(2) 0.0167(12) Uani 1 1 d . . . C21 C 0.4979(3) 0.0930(3) 0.0334(3) 0.0238(17) Uani 1 1 d . . . H21 H 0.4966 0.0672 0.0665 0.029 Uiso 1 1 calc R . . C3A1 C 0.5001(3) 0.1733(3) -0.0159(3) 0.0148(15) Uani 1 1 d . . . C51 C 0.5036(3) 0.2385(3) -0.0913(3) 0.0213(16) Uani 1 1 d . . . C61 C 0.5077(3) 0.1902(3) -0.1316(2) 0.0226(16) Uani 1 1 d . . . H61 H 0.5110 0.1987 -0.1727 0.027 Uiso 1 1 calc R . . C71 C 0.5070(3) 0.1335(3) -0.1148(3) 0.0202(15) Uani 1 1 d . . . C111 C 0.5082(3) 0.0787(3) -0.1542(3) 0.0257(17) Uani 1 1 d . . . C121 C 0.5708(3) 0.0392(3) -0.1381(3) 0.0292(17) Uani 1 1 d . . . H12A H 0.5700 0.0041 -0.1635 0.044 Uiso 1 1 calc R . . H12B H 0.5686 0.0271 -0.0965 0.044 Uiso 1 1 calc R . . H12C H 0.6137 0.0612 -0.1441 0.044 Uiso 1 1 calc R . . C131 C 0.5165(4) 0.0985(3) -0.2194(3) 0.040(2) Uani 1 1 d . . . H13A H 0.5146 0.0639 -0.2454 0.059 Uiso 1 1 calc R . . H13B H 0.5611 0.1184 -0.2233 0.059 Uiso 1 1 calc R . . H13C H 0.4790 0.1257 -0.2306 0.059 Uiso 1 1 calc R . . C141 C 0.4405(3) 0.0450(3) -0.1489(3) 0.0349(18) Uani 1 1 d . . . H14A H 0.4395 0.0121 -0.1770 0.052 Uiso 1 1 calc R . . H14B H 0.4016 0.0715 -0.1578 0.052 Uiso 1 1 calc R . . H14C H 0.4369 0.0297 -0.1085 0.052 Uiso 1 1 calc R . . C151 C 0.4997(3) 0.3027(3) -0.1119(2) 0.0232(15) Uani 1 1 d . . . C161 C 0.5015(3) 0.3457(3) -0.0582(3) 0.0363(19) Uani 1 1 d . . . H16A H 0.4954 0.3862 -0.0724 0.054 Uiso 1 1 calc R . . H16B H 0.5461 0.3422 -0.0369 0.054 Uiso 1 1 calc R . . H16C H 0.4642 0.3357 -0.0315 0.054 Uiso 1 1 calc R . . C171 C 0.4311(3) 0.3097(3) -0.1471(3) 0.0343(18) Uani 1 1 d . . . H17A H 0.4252 0.3510 -0.1590 0.051 Uiso 1 1 calc R . . H17B H 0.3927 0.2980 -0.1222 0.051 Uiso 1 1 calc R . . H17C H 0.4316 0.2847 -0.1824 0.051 Uiso 1 1 calc R . . C181 C 0.5614(3) 0.3166(3) -0.1513(3) 0.0342(18) Uani 1 1 d . . . H18A H 0.5616 0.3588 -0.1607 0.051 Uiso 1 1 calc R . . H18B H 0.5573 0.2938 -0.1880 0.051 Uiso 1 1 calc R . . H18C H 0.6046 0.3062 -0.1301 0.051 Uiso 1 1 calc R . . N12 N 0.3755(3) 0.0874(3) 0.2313(2) 0.0309(14) Uani 1 1 d . . . N32 N 0.4246(2) 0.1378(2) 0.1552(2) 0.0153(12) Uani 1 1 d . . . N42 N 0.3378(3) 0.1159(2) 0.0790(2) 0.0257(14) Uani 1 1 d . . . N82 N 0.3342(3) 0.0833(2) 0.1795(2) 0.0263(14) Uani 1 1 d . . . C22 C 0.4280(3) 0.1195(3) 0.2135(3) 0.0235(16) Uani 1 1 d . . . H22 H 0.4657 0.1295 0.2393 0.028 Uiso 1 1 calc R . . C3A2 C 0.3665(3) 0.1142(3) 0.1337(3) 0.0260(17) Uani 1 1 d . . . C52 C 0.2778(4) 0.0888(3) 0.0693(3) 0.0327(18) Uani 1 1 d . . . C62 C 0.2444(3) 0.0581(3) 0.1152(3) 0.0317(17) Uani 1 1 d . . . H62 H 0.2016 0.0392 0.1063 0.038 Uiso 1 1 calc R . . C72 C 0.2713(3) 0.0545(3) 0.1717(3) 0.0320(18) Uani 1 1 d . . . C112 C 0.2392(4) 0.0247(3) 0.2250(3) 0.040(2) Uani 1 1 d . . . C122 C 0.1712(4) -0.0070(4) 0.2056(4) 0.063(3) Uani 1 1 d . . . H12D H 0.1811 -0.0365 0.1753 0.094 Uiso 1 1 calc R . . H12E H 0.1382 0.0220 0.1894 0.094 Uiso 1 1 calc R . . H12F H 0.1513 -0.0264 0.2400 0.094 Uiso 1 1 calc R . . C132 C 0.2877(3) -0.0242(3) 0.2512(3) 0.047(2) Uani 1 1 d . . . H13D H 0.2991 -0.0523 0.2199 0.070 Uiso 1 1 calc R . . H13E H 0.2643 -0.0448 0.2831 0.070 Uiso 1 1 calc R . . H13F H 0.3304 -0.0061 0.2670 0.070 Uiso 1 1 calc R . . C142 C 0.2229(4) 0.0701(3) 0.2722(3) 0.054(2) Uani 1 1 d . . . H14D H 0.2042 0.0501 0.3068 0.082 Uiso 1 1 calc R . . H14E H 0.1888 0.0982 0.2562 0.082 Uiso 1 1 calc R . . H14F H 0.2653 0.0912 0.2839 0.082 Uiso 1 1 calc R . . C152 C 0.2455(3) 0.0956(4) 0.0071(3) 0.041(2) Uani 1 1 d . . . C162 C 0.2174(4) 0.1577(4) 0.0034(3) 0.060(3) Uani 1 1 d . . . H16D H 0.1964 0.1643 -0.0360 0.091 Uiso 1 1 calc R . . H16E H 0.2552 0.1859 0.0103 0.091 Uiso 1 1 calc R . . H16F H 0.1823 0.1631 0.0335 0.091 Uiso 1 1 calc R . . C172 C 0.1827(4) 0.0528(4) -0.0023(4) 0.082(3) Uani 1 1 d . . . H17D H 0.1990 0.0119 0.0001 0.123 Uiso 1 1 calc R . . H17E H 0.1611 0.0598 -0.0414 0.123 Uiso 1 1 calc R . . H17F H 0.1489 0.0597 0.0284 0.123 Uiso 1 1 calc R . . C182 C 0.3003(4) 0.0858(5) -0.0375(3) 0.118(5) Uani 1 1 d . . . H18D H 0.3171 0.0451 -0.0346 0.177 Uiso 1 1 calc R . . H18E H 0.3388 0.1130 -0.0298 0.177 Uiso 1 1 calc R . . H18F H 0.2809 0.0928 -0.0774 0.177 Uiso 1 1 calc R . . N13 N 0.6042(3) 0.3546(3) 0.0769(2) 0.0331(15) Uani 1 1 d . . . N33 N 0.5618(3) 0.2621(2) 0.0889(2) 0.0206(13) Uani 1 1 d . . . N43 N 0.6469(3) 0.2069(3) 0.0387(2) 0.0303(14) Uani 1 1 d . . . N83 N 0.6455(3) 0.3125(3) 0.0502(2) 0.0274(14) Uani 1 1 d . . . C23 C 0.5547(3) 0.3213(3) 0.0987(3) 0.0275(17) Uani 1 1 d . . . H23 H 0.5171 0.3373 0.1196 0.033 Uiso 1 1 calc R . . C3A3 C 0.6176(4) 0.2565(3) 0.0600(3) 0.0256(17) Uani 1 1 d . . . C53 C 0.7071(3) 0.2129(4) 0.0102(3) 0.034(2) Uani 1 1 d . . . C63 C 0.7369(3) 0.2705(4) 0.0017(3) 0.038(2) Uani 1 1 d . . . H63 H 0.7793 0.2734 -0.0185 0.045 Uiso 1 1 calc R . . C73 C 0.7064(4) 0.3218(3) 0.0217(3) 0.036(2) Uani 1 1 d . . . C113 C 0.7346(4) 0.3836(4) 0.0124(3) 0.049(2) Uani 1 1 d . . . C123 C 0.8016(4) 0.3829(4) -0.0204(4) 0.079(3) Uani 1 1 d . . . H12G H 0.8190 0.4233 -0.0241 0.118 Uiso 1 1 calc R . . H12H H 0.7936 0.3661 -0.0600 0.118 Uiso 1 1 calc R . . H12I H 0.8358 0.3589 0.0015 0.118 Uiso 1 1 calc R . . C133 C 0.6819(4) 0.4215(3) -0.0209(3) 0.048(2) Uani 1 1 d . . . H13G H 0.7000 0.4617 -0.0248 0.072 Uiso 1 1 calc R . . H13H H 0.6388 0.4226 0.0009 0.072 Uiso 1 1 calc R . . H13I H 0.6728 0.4048 -0.0604 0.072 Uiso 1 1 calc R . . C143 C 0.7505(4) 0.4107(4) 0.0756(3) 0.066(3) Uani 1 1 d . . . H14G H 0.7684 0.4508 0.0712 0.099 Uiso 1 1 calc R . . H14H H 0.7851 0.3863 0.0966 0.099 Uiso 1 1 calc R . . H14I H 0.7080 0.4117 0.0982 0.099 Uiso 1 1 calc R . . C153 C 0.7419(3) 0.1554(4) -0.0072(3) 0.040(2) Uani 1 1 d . . . C163 C 0.6886(3) 0.1144(4) -0.0376(3) 0.055(2) Uani 1 1 d . . . H16G H 0.7108 0.0770 -0.0476 0.083 Uiso 1 1 calc R . . H16H H 0.6704 0.1332 -0.0739 0.083 Uiso 1 1 calc R . . H16I H 0.6506 0.1070 -0.0108 0.083 Uiso 1 1 calc R . . C173 C 0.8035(3) 0.1643(4) -0.0480(3) 0.057(3) Uani 1 1 d . . . H17G H 0.8238 0.1260 -0.0574 0.085 Uiso 1 1 calc R . . H17H H 0.8384 0.1891 -0.0279 0.085 Uiso 1 1 calc R . . H17I H 0.7875 0.1837 -0.0847 0.085 Uiso 1 1 calc R . . C183 C 0.7672(4) 0.1258(3) 0.0519(3) 0.053(2) Uani 1 1 d . . . H18G H 0.7891 0.0879 0.0432 0.080 Uiso 1 1 calc R . . H18H H 0.7276 0.1193 0.0773 0.080 Uiso 1 1 calc R . . H18I H 0.8007 0.1517 0.0722 0.080 Uiso 1 1 calc R . . Ru2 Ru -0.00186(3) 0.30796(3) 0.60305(3) 0.03542(18) Uani 1 1 d . . . Cl4 Cl -0.00917(9) 0.37083(10) 0.51967(8) 0.0499(6) Uani 1 1 d . . . Cl5 Cl -0.08890(9) 0.24584(9) 0.56392(8) 0.0461(5) Uani 1 1 d . . . Cl6 Cl 0.08556(9) 0.36853(9) 0.64551(8) 0.0406(5) Uani 1 1 d . . . N14 N 0.0100(2) 0.2395(3) 0.7782(2) 0.0314(15) Uani 1 1 d . . . N34 N 0.0065(3) 0.2580(3) 0.6785(3) 0.0348(16) Uani 1 1 d . . . N44 N 0.0084(3) 0.1576(3) 0.6429(3) 0.0458(16) Uani 1 1 d . . . N84 N 0.0103(2) 0.1868(3) 0.7471(3) 0.0323(15) Uani 1 1 d . . . C24 C 0.0067(3) 0.2780(3) 0.7344(3) 0.0335(19) Uani 1 1 d . . . H24 H 0.0045 0.3191 0.7423 0.040 Uiso 1 1 calc R . . C3A4 C 0.0079(3) 0.1977(4) 0.6879(3) 0.0328(18) Uani 1 1 d . . . C54 C 0.0077(4) 0.1009(4) 0.6636(5) 0.055(2) Uani 1 1 d . . . C64 C 0.0108(3) 0.0871(4) 0.7251(4) 0.053(2) Uani 1 1 d . . . H64 H 0.0128 0.0468 0.7365 0.063 Uiso 1 1 calc R . . C74 C 0.0113(3) 0.1296(4) 0.7692(4) 0.042(2) Uani 1 1 d . . . C114 C 0.0125(3) 0.1213(4) 0.8347(4) 0.049(2) Uani 1 1 d . . . C124 C 0.0763(3) 0.1517(3) 0.8667(3) 0.052(2) Uani 1 1 d . . . H12J H 0.0746 0.1446 0.9095 0.077 Uiso 1 1 calc R . . H12K H 0.0750 0.1942 0.8590 0.077 Uiso 1 1 calc R . . H12L H 0.1192 0.1351 0.8516 0.077 Uiso 1 1 calc R . . C134 C -0.0554(3) 0.1473(3) 0.8601(3) 0.054(2) Uani 1 1 d . . . H13J H -0.0563 0.1400 0.9029 0.081 Uiso 1 1 calc R . . H13K H -0.0955 0.1284 0.8407 0.081 Uiso 1 1 calc R . . H13L H -0.0571 0.1899 0.8527 0.081 Uiso 1 1 calc R . . C144 C 0.0158(4) 0.0565(4) 0.8513(4) 0.072(3) Uani 1 1 d . . . H14J H 0.0161 0.0526 0.8945 0.108 Uiso 1 1 calc R . . H14K H 0.0580 0.0391 0.8359 0.108 Uiso 1 1 calc R . . H14L H -0.0246 0.0361 0.8342 0.108 Uiso 1 1 calc R . . C154 C 0.0045(4) 0.0533(4) 0.6178(4) 0.069(3) Uani 1 1 d . . . C164 C 0.0665(4) 0.0220(5) 0.6123(4) 0.095(4) Uani 1 1 d . . . H16J H 0.1057 0.0491 0.6169 0.142 Uiso 1 1 calc R . . H16K H 0.0675 0.0034 0.5732 0.142 Uiso 1 1 calc R . . H16L H 0.0697 -0.0085 0.6431 0.142 Uiso 1 1 calc R . . C174 C -0.0631(4) 0.0263(5) 0.6167(4) 0.092(4) Uani 1 1 d . . . H17J H -0.0981 0.0563 0.6247 0.138 Uiso 1 1 calc R . . H17K H -0.0646 -0.0045 0.6471 0.138 Uiso 1 1 calc R . . H17L H -0.0725 0.0088 0.5776 0.138 Uiso 1 1 calc R . . C184 C 0.0047(6) 0.0855(5) 0.5486(4) 0.124(4) Uani 1 1 d . . . H18J H -0.0406 0.1033 0.5399 0.186 Uiso 1 1 calc R . . H18K H 0.0142 0.0554 0.5188 0.186 Uiso 1 1 calc R . . H18L H 0.0405 0.1160 0.5478 0.186 Uiso 1 1 calc R . . N15 N 0.1553(3) 0.1987(3) 0.5337(3) 0.0476(18) Uani 1 1 d . . . N35 N 0.0696(3) 0.2552(3) 0.5611(3) 0.0408(17) Uani 1 1 d . . . N45 N 0.1570(3) 0.2312(3) 0.6345(3) 0.0399(17) Uani 1 1 d . . . N85 N 0.1144(3) 0.2056(3) 0.4835(3) 0.059(2) Uani 1 1 d . . . C25 C 0.0637(4) 0.2395(4) 0.5034(4) 0.057(2) Uani 1 1 d . . . H25 H 0.0260 0.2519 0.4786 0.068 Uiso 1 1 calc R . . C3A5 C 0.1271(4) 0.2302(4) 0.5784(3) 0.041(2) Uani 1 1 d . . . C55 C 0.2163(4) 0.2023(3) 0.6425(3) 0.042(2) Uani 1 1 d . . . C65 C 0.2463(4) 0.1704(3) 0.5953(4) 0.053(3) Uani 1 1 d . . . H65 H 0.2883 0.1496 0.6027 0.063 Uiso 1 1 calc R . . C75 C 0.2163(4) 0.1686(4) 0.5392(4) 0.050(2) Uani 1 1 d . . . C115 C 0.2452(4) 0.1354(4) 0.4864(4) 0.068(3) Uani 1 1 d . . . C125 C 0.3137(4) 0.1056(4) 0.5041(4) 0.088(4) Uani 1 1 d . . . H12M H 0.3470 0.1355 0.5176 0.131 Uiso 1 1 calc R . . H12N H 0.3318 0.0847 0.4698 0.131 Uiso 1 1 calc R . . H12O H 0.3060 0.0774 0.5362 0.131 Uiso 1 1 calc R . . C135 C 0.1927(4) 0.0886(4) 0.4645(4) 0.083(3) Uani 1 1 d . . . H13M H 0.1492 0.1079 0.4527 0.124 Uiso 1 1 calc R . . H13N H 0.1843 0.0604 0.4964 0.124 Uiso 1 1 calc R . . H13O H 0.2113 0.0677 0.4304 0.124 Uiso 1 1 calc R . . C145 C 0.2592(5) 0.1803(4) 0.4364(4) 0.092(4) Uani 1 1 d . . . H14M H 0.2159 0.1999 0.4246 0.138 Uiso 1 1 calc R . . H14N H 0.2780 0.1597 0.4023 0.138 Uiso 1 1 calc R . . H14O H 0.2926 0.2098 0.4509 0.138 Uiso 1 1 calc R . . C155 C 0.2507(3) 0.2071(3) 0.7054(3) 0.043(2) Uani 1 1 d . . . C165 C 0.3133(3) 0.1659(3) 0.7144(4) 0.063(3) Uani 1 1 d . . . H16M H 0.2988 0.1250 0.7076 0.094 Uiso 1 1 calc R . . H16N H 0.3319 0.1700 0.7550 0.094 Uiso 1 1 calc R . . H16O H 0.3491 0.1764 0.6864 0.094 Uiso 1 1 calc R . . C175 C 0.2746(4) 0.2710(3) 0.7126(3) 0.051(2) Uani 1 1 d . . . H17M H 0.2352 0.2975 0.7058 0.076 Uiso 1 1 calc R . . H17N H 0.3103 0.2795 0.6838 0.076 Uiso 1 1 calc R . . H17O H 0.2936 0.2769 0.7528 0.076 Uiso 1 1 calc R . . C185 C 0.1966(3) 0.1918(4) 0.7509(3) 0.061(2) Uani 1 1 d . . . H18M H 0.1566 0.2180 0.7456 0.092 Uiso 1 1 calc R . . H18N H 0.2166 0.1969 0.7909 0.092 Uiso 1 1 calc R . . H18O H 0.1819 0.1508 0.7455 0.092 Uiso 1 1 calc R . . N16 N -0.1619(3) 0.3977(3) 0.6918(2) 0.0312(15) Uani 1 1 d . . . N36 N -0.0744(3) 0.3596(2) 0.6442(2) 0.0239(14) Uani 1 1 d . . . N46 N -0.1517(3) 0.2925(3) 0.6933(2) 0.0307(14) Uani 1 1 d . . . N86 N -0.1275(3) 0.4455(3) 0.6699(3) 0.0449(17) Uani 1 1 d . . . C26 C -0.0765(4) 0.4189(4) 0.6425(3) 0.042(2) Uani 1 1 d . . . H26 H -0.0425 0.4409 0.6223 0.050 Uiso 1 1 calc R . . C3A6 C -0.1293(4) 0.3456(3) 0.6772(3) 0.0343(19) Uani 1 1 d . . . C56 C -0.2110(3) 0.2895(3) 0.7214(3) 0.0282(18) Uani 1 1 d . . . C66 C -0.2458(3) 0.3421(3) 0.7375(3) 0.0282(18) Uani 1 1 d . . . H66 H -0.2874 0.3388 0.7588 0.034 Uiso 1 1 calc R . . C76 C -0.2226(3) 0.3969(3) 0.7241(3) 0.0310(18) Uani 1 1 d . . . C116 C -0.2549(3) 0.4564(3) 0.7412(3) 0.0354(19) Uani 1 1 d . . . C126 C -0.3210(3) 0.4463(3) 0.7757(3) 0.044(2) Uani 1 1 d . . . H12P H -0.3415 0.4845 0.7856 0.066 Uiso 1 1 calc R . . H12Q H -0.3098 0.4246 0.8122 0.066 Uiso 1 1 calc R . . H12R H -0.3540 0.4235 0.7513 0.066 Uiso 1 1 calc R . . C136 C -0.2030(4) 0.4922(4) 0.7801(3) 0.056(2) Uani 1 1 d . . . H13P H -0.2231 0.5306 0.7894 0.084 Uiso 1 1 calc R . . H13Q H -0.1602 0.4979 0.7586 0.084 Uiso 1 1 calc R . . H13R H -0.1929 0.4706 0.8169 0.084 Uiso 1 1 calc R . . C146 C -0.2745(4) 0.4919(3) 0.6852(3) 0.050(2) Uani 1 1 d . . . H14P H -0.2938 0.5301 0.6966 0.075 Uiso 1 1 calc R . . H14Q H -0.3089 0.4700 0.6614 0.075 Uiso 1 1 calc R . . H14R H -0.2332 0.4983 0.6618 0.075 Uiso 1 1 calc R . . C156 C -0.2390(3) 0.2300(3) 0.7358(3) 0.0332(19) Uani 1 1 d . . . C166 C -0.1834(4) 0.1826(3) 0.7320(4) 0.063(3) Uani 1 1 d . . . H16P H -0.2035 0.1440 0.7408 0.095 Uiso 1 1 calc R . . H16Q H -0.1459 0.1912 0.7607 0.095 Uiso 1 1 calc R . . H16R H -0.1650 0.1821 0.6920 0.095 Uiso 1 1 calc R . . C176 C -0.2694(5) 0.2276(4) 0.7985(4) 0.112(4) Uani 1 1 d . . . H17P H -0.2874 0.1879 0.8058 0.168 Uiso 1 1 calc R . . H17Q H -0.3069 0.2564 0.8011 0.168 Uiso 1 1 calc R . . H17R H -0.2331 0.2369 0.8281 0.168 Uiso 1 1 calc R . . C186 C -0.2952(4) 0.2158(4) 0.6894(4) 0.072(3) Uani 1 1 d . . . H18P H -0.3143 0.1766 0.6972 0.108 Uiso 1 1 calc R . . H18Q H -0.2753 0.2163 0.6499 0.108 Uiso 1 1 calc R . . H18R H -0.3320 0.2453 0.6912 0.108 Uiso 1 1 calc R . . O17 O -0.0725(4) 0.3803(4) 0.8077(4) 0.080(3) Uiso 0.63 1 d PD . . C17 C -0.0497(7) 0.3532(6) 0.8509(6) 0.073(4) Uiso 0.63 1 d PD . . C27 C -0.0941(8) 0.3114(8) 0.8814(7) 0.131(7) Uiso 0.63 1 d PD . . H27A H -0.1425 0.3188 0.8700 0.197 Uiso 0.63 1 calc PR . . H27B H -0.0877 0.3162 0.9243 0.197 Uiso 0.63 1 calc PR . . H27C H -0.0816 0.2710 0.8703 0.197 Uiso 0.63 1 calc PR . . C37 C 0.0234(6) 0.3561(6) 0.8651(6) 0.080(5) Uiso 0.63 1 d PD . . H37A H 0.0461 0.3819 0.8367 0.120 Uiso 0.63 1 calc PR . . H37B H 0.0434 0.3164 0.8632 0.120 Uiso 0.63 1 calc PR . . H37C H 0.0304 0.3719 0.9052 0.120 Uiso 0.63 1 calc PR . . O18 O 0.4929(8) -0.0131(8) 0.4651(6) 0.137(6) Uiso 0.50 1 d PD A -1 C18 C 0.4977(10) -0.0183(10) 0.4118(8) 0.095(7) Uiso 0.50 1 d PDU A -1 C28 C 0.5582(12) -0.0440(15) 0.3829(14) 0.145(16) Uiso 0.50 1 d PDU A -1 H28A H 0.5958 -0.0494 0.4124 0.217 Uiso 0.50 1 calc PR A -1 H28B H 0.5736 -0.0174 0.3517 0.217 Uiso 0.50 1 calc PR A -1 H28C H 0.5456 -0.0822 0.3655 0.217 Uiso 0.50 1 calc PR A -1 C38 C 0.4328(11) -0.0065(19) 0.3770(15) 0.128(19) Uiso 0.50 1 d PD A -1 H38A H 0.3971 0.0073 0.4037 0.192 Uiso 0.50 1 calc PR A -1 H38B H 0.4172 -0.0428 0.3573 0.192 Uiso 0.50 1 calc PR A -1 H38C H 0.4414 0.0239 0.3472 0.192 Uiso 0.50 1 calc PR A -1 O19 O 0.5144(5) 0.0348(4) 0.3173(4) 0.051(3) Uiso 0.50 1 d PD B -2 C19 C 0.5001(6) 0.0056(6) 0.3590(6) 0.034(4) Uiso 0.50 1 d PD B -2 C29 C 0.5532(9) -0.0289(10) 0.3927(10) 0.059(7) Uiso 0.50 1 d PD B -2 H29A H 0.5984 -0.0232 0.3750 0.089 Uiso 0.50 1 calc PR B -2 H29B H 0.5410 -0.0709 0.3914 0.089 Uiso 0.50 1 calc PR B -2 H29C H 0.5552 -0.0155 0.4340 0.089 Uiso 0.50 1 calc PR B -2 C39 C 0.4273(6) 0.0022(12) 0.3787(10) 0.039(7) Uiso 0.50 1 d PD B -2 H39A H 0.3975 0.0255 0.3519 0.059 Uiso 0.50 1 calc PR B -2 H39B H 0.4246 0.0178 0.4190 0.059 Uiso 0.50 1 calc PR B -2 H39C H 0.4120 -0.0390 0.3781 0.059 Uiso 0.50 1 calc PR B -2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0236(3) 0.0226(3) 0.0119(3) -0.0010(3) -0.0001(2) 0.0008(3) Cl1 0.0411(11) 0.0304(11) 0.0200(9) -0.0067(8) -0.0008(8) -0.0001(9) Cl2 0.0316(10) 0.0299(11) 0.0233(10) 0.0004(8) 0.0024(7) 0.0055(9) Cl3 0.0257(10) 0.0330(11) 0.0232(9) 0.0024(8) -0.0021(7) 0.0011(9) N11 0.026(3) 0.019(3) 0.020(3) 0.001(3) 0.003(2) -0.002(3) N31 0.019(3) 0.018(3) 0.006(3) 0.004(2) -0.002(2) 0.008(3) N41 0.023(3) 0.023(4) 0.012(3) -0.007(3) -0.005(2) 0.001(3) N81 0.020(3) 0.017(3) 0.012(3) 0.000(3) -0.003(2) 0.001(3) C21 0.024(4) 0.017(4) 0.029(4) 0.002(3) -0.005(3) 0.007(3) C3A1 0.009(3) 0.022(4) 0.013(4) 0.000(3) -0.001(3) -0.001(3) C51 0.020(4) 0.022(4) 0.022(4) 0.001(3) 0.006(3) -0.003(3) C61 0.027(4) 0.027(4) 0.014(3) -0.001(3) -0.001(3) 0.003(4) C71 0.022(4) 0.018(4) 0.020(4) 0.004(3) -0.006(3) 0.001(4) C111 0.037(5) 0.013(4) 0.027(4) -0.004(3) 0.008(3) 0.006(4) C121 0.032(4) 0.020(4) 0.036(4) -0.005(3) 0.005(3) 0.001(4) C131 0.062(5) 0.042(5) 0.015(4) 0.000(4) -0.001(3) 0.008(4) C141 0.038(5) 0.025(4) 0.041(5) -0.014(4) -0.006(3) -0.007(4) C151 0.030(4) 0.015(4) 0.024(4) -0.006(4) 0.003(3) -0.003(4) C161 0.064(5) 0.021(4) 0.024(4) -0.001(3) -0.003(3) 0.002(4) C171 0.035(4) 0.042(5) 0.026(4) 0.008(4) 0.009(3) 0.008(4) C181 0.037(4) 0.030(5) 0.035(4) 0.001(4) 0.003(3) -0.012(4) N12 0.030(4) 0.036(4) 0.026(3) -0.001(3) -0.005(3) -0.004(3) N32 0.017(3) 0.016(3) 0.013(3) 0.003(2) -0.003(2) -0.003(3) N42 0.026(3) 0.029(4) 0.022(3) -0.005(3) -0.006(2) 0.005(3) N82 0.025(4) 0.027(4) 0.026(3) -0.002(3) 0.002(3) 0.004(3) C22 0.019(4) 0.024(4) 0.028(4) -0.002(3) 0.001(3) -0.003(3) C3A2 0.029(4) 0.024(4) 0.026(4) 0.007(3) 0.012(3) 0.010(4) C52 0.027(4) 0.034(5) 0.036(5) -0.006(4) -0.004(3) 0.016(4) C62 0.020(4) 0.026(4) 0.048(5) -0.003(4) -0.009(3) 0.000(4) C72 0.014(4) 0.029(5) 0.053(5) -0.007(4) 0.004(3) -0.008(4) C112 0.023(4) 0.035(5) 0.062(6) 0.009(4) 0.016(4) 0.012(4) C122 0.043(5) 0.054(6) 0.090(7) 0.022(5) 0.002(5) -0.009(5) C132 0.043(5) 0.046(5) 0.053(5) 0.018(4) 0.013(4) -0.010(4) C142 0.053(5) 0.045(6) 0.067(6) -0.001(5) 0.033(5) 0.007(5) C152 0.031(5) 0.048(6) 0.043(5) -0.006(4) -0.020(4) 0.008(4) C162 0.081(7) 0.054(6) 0.045(5) 0.012(5) -0.020(4) 0.004(5) C172 0.093(7) 0.066(7) 0.084(7) 0.012(6) -0.041(6) -0.016(6) C182 0.045(6) 0.281(16) 0.028(5) -0.051(7) -0.008(4) 0.047(8) N13 0.031(4) 0.029(4) 0.039(4) -0.001(3) -0.011(3) -0.003(3) N33 0.028(3) 0.018(4) 0.015(3) 0.003(3) -0.003(2) 0.004(3) N43 0.022(3) 0.040(4) 0.029(3) -0.001(3) 0.000(3) 0.001(3) N83 0.029(4) 0.037(4) 0.016(3) 0.006(3) -0.005(2) -0.009(3) C23 0.023(4) 0.028(5) 0.031(4) -0.001(3) -0.015(3) 0.001(4) C3A3 0.032(5) 0.017(4) 0.027(4) 0.004(3) -0.007(3) 0.001(4) C53 0.026(4) 0.060(6) 0.015(4) -0.001(4) -0.005(3) 0.001(4) C63 0.022(4) 0.063(6) 0.028(4) 0.015(4) 0.000(3) -0.016(5) C73 0.037(5) 0.039(6) 0.032(5) 0.005(4) -0.005(4) -0.004(4) C113 0.044(5) 0.053(6) 0.050(5) 0.023(5) -0.012(4) -0.031(5) C123 0.043(6) 0.088(8) 0.105(8) 0.030(6) 0.011(5) -0.017(5) C133 0.051(5) 0.043(5) 0.049(5) 0.024(4) -0.006(4) -0.020(4) C143 0.074(6) 0.060(6) 0.061(6) 0.018(5) -0.035(5) -0.033(5) C153 0.026(4) 0.059(6) 0.034(5) -0.011(4) -0.006(4) 0.008(4) C163 0.037(5) 0.081(7) 0.048(5) -0.030(5) -0.003(4) 0.005(5) C173 0.028(5) 0.092(7) 0.051(5) -0.011(5) 0.015(4) 0.004(5) C183 0.046(5) 0.057(6) 0.055(6) -0.011(5) -0.015(4) 0.022(5) Ru2 0.0263(4) 0.0404(4) 0.0396(4) 0.0041(4) 0.0003(3) -0.0017(4) Cl4 0.0464(13) 0.0622(16) 0.0411(12) 0.0123(11) 0.0005(9) -0.0077(12) Cl5 0.0324(11) 0.0536(15) 0.0520(13) -0.0019(11) -0.0047(9) -0.0061(10) Cl6 0.0291(11) 0.0475(13) 0.0452(12) 0.0002(10) 0.0028(9) -0.0041(10) N14 0.021(3) 0.036(4) 0.038(4) 0.005(3) 0.000(3) 0.012(3) N34 0.018(3) 0.038(5) 0.049(4) -0.021(4) 0.001(3) 0.009(3) N44 0.023(4) 0.057(5) 0.057(4) -0.049 -0.016(3) 0.006(3) N84 0.015(3) 0.022(4) 0.061(4) -0.009(4) 0.002(3) -0.001(3) C24 0.021(4) 0.016(4) 0.064(6) 0.011(4) 0.007(4) 0.013(3) C3A4 0.026(4) 0.050(6) 0.023(4) -0.015(5) 0.006(3) 0.004(4) C54 0.027(5) 0.049(7) 0.088(8) -0.013(6) 0.004(5) 0.008(5) C64 0.023(5) 0.034(6) 0.100(8) -0.009(6) 0.001(5) 0.000(4) C74 0.013(4) 0.041(6) 0.073(7) 0.014(5) 0.004(4) 0.000(4) C114 0.016(4) 0.040(6) 0.090(7) 0.026(5) 0.002(4) -0.003(4) C124 0.047(5) 0.052(6) 0.055(6) 0.020(5) -0.001(4) 0.008(5) C134 0.051(5) 0.059(6) 0.051(5) 0.031(5) -0.001(4) -0.007(5) C144 0.052(6) 0.056(7) 0.108(8) 0.024(6) -0.008(5) -0.006(5) C154 0.052(6) 0.058(6) 0.096(8) -0.051(6) -0.012(5) 0.016(5) C164 0.065(7) 0.138(11) 0.080(7) -0.068(7) -0.020(5) 0.032(7) C174 0.052(6) 0.137(11) 0.085(8) -0.043(7) -0.012(5) -0.029(7) C184 0.237(14) 0.075(8) 0.058(8) -0.011(6) -0.031(8) 0.018(9) N15 0.035(4) 0.048(5) 0.060(5) -0.025(4) 0.013(3) -0.005(4) N35 0.023(4) 0.046(5) 0.054(5) -0.016(4) 0.005(3) -0.014(3) N45 0.012(3) 0.035(4) 0.073(5) -0.003(4) 0.014(3) 0.004(3) N85 0.047(4) 0.073(6) 0.057(5) -0.031(5) 0.012(4) -0.013(4) C25 0.047(6) 0.071(7) 0.053(6) -0.026(5) -0.001(4) -0.018(5) C3A5 0.041(5) 0.050(6) 0.034(5) -0.011(4) 0.015(4) -0.012(5) C55 0.028(5) 0.028(5) 0.070(6) -0.003(5) 0.007(4) -0.009(4) C65 0.031(5) 0.028(5) 0.100(8) -0.011(5) 0.010(5) 0.002(4) C75 0.028(5) 0.050(6) 0.074(7) -0.027(5) 0.019(5) -0.013(5) C115 0.040(6) 0.049(6) 0.117(9) -0.065(6) 0.039(5) -0.015(5) C125 0.048(6) 0.065(7) 0.153(10) -0.068(7) 0.056(6) -0.011(5) C135 0.061(6) 0.076(7) 0.113(8) -0.063(7) 0.041(6) -0.035(6) C145 0.101(8) 0.073(8) 0.107(8) -0.053(7) 0.073(7) -0.033(6) C155 0.024(4) 0.037(5) 0.069(6) 0.012(5) 0.017(4) 0.004(4) C165 0.030(5) 0.046(6) 0.113(8) 0.030(5) 0.016(5) 0.004(5) C175 0.050(5) 0.038(6) 0.064(6) -0.003(5) -0.012(4) -0.006(5) C185 0.027(4) 0.063(6) 0.095(7) 0.017(6) 0.012(4) 0.002(5) N16 0.023(4) 0.033(4) 0.038(4) 0.012(3) 0.000(3) 0.003(3) N36 0.022(3) 0.025(4) 0.026(3) 0.009(3) 0.004(3) -0.001(3) N46 0.033(4) 0.036(4) 0.023(3) 0.009(3) -0.005(3) -0.003(3) N86 0.035(4) 0.039(4) 0.060(5) 0.015(4) 0.004(3) -0.006(4) C26 0.028(5) 0.054(6) 0.044(5) 0.021(5) 0.003(4) 0.002(5) C3A6 0.032(5) 0.035(5) 0.035(5) 0.003(4) -0.018(4) 0.010(4) C56 0.019(4) 0.031(5) 0.034(4) 0.009(4) -0.009(3) 0.000(4) C66 0.022(4) 0.033(5) 0.029(4) 0.008(4) -0.006(3) -0.005(4) C76 0.024(4) 0.042(5) 0.026(4) 0.002(4) -0.012(3) 0.002(4) C116 0.036(5) 0.041(5) 0.028(4) -0.003(4) -0.008(3) 0.005(4) C126 0.038(5) 0.057(6) 0.038(5) -0.010(4) 0.003(4) 0.003(4) C136 0.051(5) 0.056(6) 0.060(6) -0.011(5) -0.006(4) 0.001(5) C146 0.050(5) 0.056(6) 0.045(5) 0.005(5) 0.005(4) 0.007(5) C156 0.023(4) 0.035(5) 0.041(5) 0.016(4) -0.002(3) -0.007(4) C166 0.038(5) 0.038(6) 0.113(8) 0.026(5) -0.013(5) -0.006(5) C176 0.200(12) 0.051(7) 0.089(8) 0.020(6) 0.080(8) -0.023(7) C186 0.066(6) 0.050(7) 0.098(7) 0.016(5) -0.039(5) -0.012(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N33 2.085(5) . ? Ru1 N32 2.091(5) . ? Ru1 N31 2.095(5) . ? Ru1 Cl2 2.3518(18) . ? Ru1 Cl3 2.3555(18) . ? Ru1 Cl1 2.3720(17) . ? N11 C21 1.346(7) . ? N11 N81 1.396(6) . ? N31 C21 1.338(7) . ? N31 C3A1 1.354(7) . ? N41 C3A1 1.335(7) . ? N41 C51 1.343(7) . ? N81 C3A1 1.363(7) . ? N81 C71 1.410(7) . ? C21 H21 0.9500 . ? C51 C61 1.429(8) . ? C51 C151 1.529(8) . ? C61 C71 1.340(8) . ? C61 H61 0.9500 . ? C71 C111 1.530(8) . ? C111 C141 1.523(8) . ? C111 C121 1.543(8) . ? C111 C131 1.551(8) . ? C121 H12A 0.9800 . ? C121 H12B 0.9800 . ? C121 H12C 0.9800 . ? C131 H13A 0.9800 . ? C131 H13B 0.9800 . ? C131 H13C 0.9800 . ? C141 H14A 0.9800 . ? C141 H14B 0.9800 . ? C141 H14C 0.9800 . ? C151 C171 1.537(8) . ? C151 C181 1.539(7) . ? C151 C161 1.556(8) . ? C161 H16A 0.9800 . ? C161 H16B 0.9800 . ? C161 H16C 0.9800 . ? C171 H17A 0.9800 . ? C171 H17B 0.9800 . ? C171 H17C 0.9800 . ? C181 H18A 0.9800 . ? C181 H18B 0.9800 . ? C181 H18C 0.9800 . ? N12 C22 1.321(7) . ? N12 N82 1.402(6) . ? N32 C3A2 1.327(7) . ? N32 C22 1.379(7) . ? N42 C52 1.327(8) . ? N42 C3A2 1.340(7) . ? N82 C72 1.387(7) . ? N82 C3A2 1.410(7) . ? C22 H22 0.9500 . ? C52 C62 1.417(9) . ? C52 C152 1.530(9) . ? C62 C72 1.367(9) . ? C62 H62 0.9500 . ? C72 C112 1.526(9) . ? C112 C142 1.520(9) . ? C112 C122 1.552(9) . ? C112 C132 1.559(9) . ? C122 H12D 0.9800 . ? C122 H12E 0.9800 . ? C122 H12F 0.9800 . ? C132 H13D 0.9800 . ? C132 H13E 0.9800 . ? C132 H13F 0.9800 . ? C142 H14D 0.9800 . ? C142 H14E 0.9800 . ? C142 H14F 0.9800 . ? C152 C182 1.499(9) . ? C152 C162 1.510(10) . ? C152 C172 1.564(10) . ? C162 H16D 0.9800 . ? C162 H16E 0.9800 . ? C162 H16F 0.9800 . ? C172 H17D 0.9800 . ? C172 H17E 0.9800 . ? C172 H17F 0.9800 . ? C182 H18D 0.9800 . ? C182 H18E 0.9800 . ? C182 H18F 0.9800 . ? N13 C23 1.324(7) . ? N13 N83 1.391(7) . ? N33 C3A3 1.283(8) . ? N33 C23 1.369(8) . ? N43 C53 1.351(7) . ? N43 C3A3 1.354(8) . ? N83 C73 1.374(8) . ? N83 C3A3 1.398(8) . ? C23 H23 0.9500 . ? C53 C63 1.443(10) . ? C53 C153 1.525(10) . ? C63 C73 1.385(10) . ? C63 H63 0.9500 . ? C73 C113 1.519(10) . ? C113 C123 1.510(9) . ? C113 C133 1.519(9) . ? C113 C143 1.576(10) . ? C123 H12G 0.9800 . ? C123 H12H 0.9800 . ? C123 H12I 0.9800 . ? C133 H13G 0.9800 . ? C133 H13H 0.9800 . ? C133 H13I 0.9800 . ? C143 H14G 0.9800 . ? C143 H14H 0.9800 . ? C143 H14I 0.9800 . ? C153 C163 1.537(9) . ? C153 C173 1.539(9) . ? C153 C183 1.559(9) . ? C163 H16G 0.9800 . ? C163 H16H 0.9800 . ? C163 H16I 0.9800 . ? C173 H17G 0.9800 . ? C173 H17H 0.9800 . ? C173 H17I 0.9800 . ? C183 H18G 0.9800 . ? C183 H18H 0.9800 . ? C183 H18I 0.9800 . ? Ru2 N34 2.048(6) . ? Ru2 N36 2.066(5) . ? Ru2 N35 2.074(6) . ? Ru2 Cl5 2.350(2) . ? Ru2 Cl6 2.363(2) . ? Ru2 Cl4 2.363(2) . ? N14 C24 1.321(8) . ? N14 N84 1.385(7) . ? N34 C24 1.342(8) . ? N34 C3A4 1.385(9) . ? N44 C3A4 1.363(8) . ? N44 C54 1.370(10) . ? N84 C3A4 1.358(8) . ? N84 C74 1.389(9) . ? C24 H24 0.9500 . ? C54 C64 1.423(11) . ? C54 C154 1.495(11) . ? C64 C74 1.385(10) . ? C64 H64 0.9500 . ? C74 C114 1.492(10) . ? C114 C144 1.515(10) . ? C114 C134 1.563(9) . ? C114 C124 1.573(9) . ? C124 H12J 0.9800 . ? C124 H12K 0.9800 . ? C124 H12L 0.9800 . ? C134 H13J 0.9800 . ? C134 H13K 0.9800 . ? C134 H13L 0.9800 . ? C144 H14J 0.9800 . ? C144 H14K 0.9800 . ? C144 H14L 0.9800 . ? C154 C164 1.402(10) . ? C154 C174 1.444(10) . ? C154 C184 1.723(12) . ? C164 H16J 0.9800 . ? C164 H16K 0.9800 . ? C164 H16L 0.9800 . ? C174 H17J 0.9800 . ? C174 H17K 0.9800 . ? C174 H17L 0.9800 . ? C184 H18J 0.9800 . ? C184 H18K 0.9800 . ? C184 H18L 0.9800 . ? N15 C3A5 1.362(8) . ? N15 C75 1.365(9) . ? N15 N85 1.374(8) . ? N35 C3A5 1.300(9) . ? N35 C25 1.353(8) . ? N45 C55 1.330(8) . ? N45 C3A5 1.379(9) . ? N85 C25 1.333(9) . ? C25 H25 0.9500 . ? C55 C65 1.423(10) . ? C55 C155 1.557(10) . ? C65 C75 1.380(10) . ? C65 H65 0.9500 . ? C75 C115 1.528(10) . ? C115 C125 1.530(11) . ? C115 C135 1.542(10) . ? C115 C145 1.550(12) . ? C125 H12M 0.9800 . ? C125 H12N 0.9800 . ? C125 H12O 0.9800 . ? C135 H13M 0.9800 . ? C135 H13N 0.9800 . ? C135 H13O 0.9800 . ? C145 H14M 0.9800 . ? C145 H14N 0.9800 . ? C145 H14O 0.9800 . ? C155 C185 1.524(9) . ? C155 C175 1.528(9) . ? C155 C165 1.539(9) . ? C165 H16M 0.9800 . ? C165 H16N 0.9800 . ? C165 H16O 0.9800 . ? C175 H17M 0.9800 . ? C175 H17N 0.9800 . ? C175 H17O 0.9800 . ? C185 H18M 0.9800 . ? C185 H18N 0.9800 . ? C185 H18O 0.9800 . ? N16 N86 1.372(7) . ? N16 C3A6 1.382(8) . ? N16 C76 1.399(8) . ? N36 C26 1.347(9) . ? N36 C3A6 1.351(8) . ? N46 C56 1.327(7) . ? N46 C3A6 1.334(8) . ? N86 C26 1.323(8) . ? C26 H26 0.9500 . ? C56 C66 1.421(9) . ? C56 C156 1.494(9) . ? C66 C76 1.358(9) . ? C66 H66 0.9500 . ? C76 C116 1.540(9) . ? C116 C126 1.532(8) . ? C116 C146 1.539(9) . ? C116 C136 1.545(9) . ? C126 H12P 0.9800 . ? C126 H12Q 0.9800 . ? C126 H12R 0.9800 . ? C136 H13P 0.9800 . ? C136 H13Q 0.9800 . ? C136 H13R 0.9800 . ? C146 H14P 0.9800 . ? C146 H14Q 0.9800 . ? C146 H14R 0.9800 . ? C156 C166 1.524(9) . ? C156 C186 1.525(9) . ? C156 C176 1.546(9) . ? C166 H16P 0.9800 . ? C166 H16Q 0.9800 . ? C166 H16R 0.9800 . ? C176 H17P 0.9800 . ? C176 H17Q 0.9800 . ? C176 H17R 0.9800 . ? C186 H18P 0.9800 . ? C186 H18Q 0.9800 . ? C186 H18R 0.9800 . ? O17 C17 1.224(12) . ? C17 C37 1.444(13) . ? C17 C27 1.464(15) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? O18 C18 1.215(14) . ? C18 C28 1.474(17) . ? C18 C38 1.487(17) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? O19 C19 1.189(11) . ? C19 C39 1.489(16) . ? C19 C29 1.486(16) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 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 N33 Ru1 N32 176.46(19) . . ? N33 Ru1 N31 91.98(19) . . ? N32 Ru1 N31 91.56(19) . . ? N33 Ru1 Cl2 88.94(15) . . ? N32 Ru1 Cl2 91.35(14) . . ? N31 Ru1 Cl2 89.68(13) . . ? N33 Ru1 Cl3 92.15(15) . . ? N32 Ru1 Cl3 87.64(14) . . ? N31 Ru1 Cl3 89.24(13) . . ? Cl2 Ru1 Cl3 178.50(7) . . ? N33 Ru1 Cl1 87.05(15) . . ? N32 Ru1 Cl1 89.42(14) . . ? N31 Ru1 Cl1 178.98(15) . . ? Cl2 Ru1 Cl1 89.99(7) . . ? Cl3 Ru1 Cl1 91.11(7) . . ? C21 N11 N81 99.6(5) . . ? C21 N31 C3A1 105.0(5) . . ? C21 N31 Ru1 126.9(4) . . ? C3A1 N31 Ru1 128.0(4) . . ? C3A1 N41 C51 114.9(5) . . ? C3A1 N81 N11 112.2(5) . . ? C3A1 N81 C71 121.1(5) . . ? N11 N81 C71 126.7(5) . . ? N31 C21 N11 116.4(6) . . ? N31 C21 H21 121.8 . . ? N11 C21 H21 121.8 . . ? N41 C3A1 N31 127.7(6) . . ? N41 C3A1 N81 125.5(5) . . ? N31 C3A1 N81 106.8(5) . . ? N41 C51 C61 121.3(6) . . ? N41 C51 C151 116.1(6) . . ? C61 C51 C151 122.6(5) . . ? C71 C61 C51 123.7(6) . . ? C71 C61 H61 118.2 . . ? C51 C61 H61 118.2 . . ? C61 C71 N81 113.5(6) . . ? C61 C71 C111 127.9(6) . . ? N81 C71 C111 118.6(5) . . ? C141 C111 C71 109.6(5) . . ? C141 C111 C121 111.2(5) . . ? C71 C111 C121 111.0(5) . . ? C141 C111 C131 109.3(5) . . ? C71 C111 C131 108.7(5) . . ? C121 C111 C131 107.0(5) . . ? C111 C121 H12A 109.5 . . ? C111 C121 H12B 109.5 . . ? H12A C121 H12B 109.5 . . ? C111 C121 H12C 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? C111 C131 H13A 109.5 . . ? C111 C131 H13B 109.5 . . ? H13A C131 H13B 109.5 . . ? C111 C131 H13C 109.5 . . ? H13A C131 H13C 109.5 . . ? H13B C131 H13C 109.5 . . ? C111 C141 H14A 109.5 . . ? C111 C141 H14B 109.5 . . ? H14A C141 H14B 109.5 . . ? C111 C141 H14C 109.5 . . ? H14A C141 H14C 109.5 . . ? H14B C141 H14C 109.5 . . ? C51 C151 C171 106.9(5) . . ? C51 C151 C181 109.8(5) . . ? C171 C151 C181 110.7(5) . . ? C51 C151 C161 111.0(5) . . ? C171 C151 C161 109.8(5) . . ? C181 C151 C161 108.6(5) . . ? C151 C161 H16A 109.5 . . ? C151 C161 H16B 109.5 . . ? H16A C161 H16B 109.5 . . ? C151 C161 H16C 109.5 . . ? H16A C161 H16C 109.5 . . ? H16B C161 H16C 109.5 . . ? C151 C171 H17A 109.5 . . ? C151 C171 H17B 109.5 . . ? H17A C171 H17B 109.5 . . ? C151 C171 H17C 109.5 . . ? H17A C171 H17C 109.5 . . ? H17B C171 H17C 109.5 . . ? C151 C181 H18A 109.5 . . ? C151 C181 H18B 109.5 . . ? H18A C181 H18B 109.5 . . ? C151 C181 H18C 109.5 . . ? H18A C181 H18C 109.5 . . ? H18B C181 H18C 109.5 . . ? C22 N12 N82 102.1(5) . . ? C3A2 N32 C22 104.3(5) . . ? C3A2 N32 Ru1 131.7(4) . . ? C22 N32 Ru1 123.5(4) . . ? C52 N42 C3A2 118.5(6) . . ? C72 N82 N12 128.0(6) . . ? C72 N82 C3A2 123.0(6) . . ? N12 N82 C3A2 109.0(5) . . ? N12 C22 N32 116.0(6) . . ? N12 C22 H22 122.0 . . ? N32 C22 H22 122.0 . . ? N32 C3A2 N42 130.7(6) . . ? N32 C3A2 N82 108.6(5) . . ? N42 C3A2 N82 120.6(6) . . ? N42 C52 C62 121.3(6) . . ? N42 C52 C152 116.1(6) . . ? C62 C52 C152 122.5(7) . . ? C72 C62 C52 122.8(6) . . ? C72 C62 H62 118.6 . . ? C52 C62 H62 118.6 . . ? C62 C72 N82 113.7(6) . . ? C62 C72 C112 127.5(6) . . ? N82 C72 C112 118.8(6) . . ? C142 C112 C72 110.4(6) . . ? C142 C112 C122 108.7(6) . . ? C72 C112 C122 110.1(6) . . ? C142 C112 C132 110.4(6) . . ? C72 C112 C132 111.1(5) . . ? C122 C112 C132 106.0(6) . . ? C112 C122 H12D 109.5 . . ? C112 C122 H12E 109.5 . . ? H12D C122 H12E 109.5 . . ? C112 C122 H12F 109.5 . . ? H12D C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? C112 C132 H13D 109.5 . . ? C112 C132 H13E 109.5 . . ? H13D C132 H13E 109.5 . . ? C112 C132 H13F 109.5 . . ? H13D C132 H13F 109.5 . . ? H13E C132 H13F 109.5 . . ? C112 C142 H14D 109.5 . . ? C112 C142 H14E 109.5 . . ? H14D C142 H14E 109.5 . . ? C112 C142 H14F 109.5 . . ? H14D C142 H14F 109.5 . . ? H14E C142 H14F 109.5 . . ? C182 C152 C162 111.2(8) . . ? C182 C152 C52 108.8(6) . . ? C162 C152 C52 106.4(6) . . ? C182 C152 C172 112.0(7) . . ? C162 C152 C172 107.2(6) . . ? C52 C152 C172 111.1(7) . . ? C152 C162 H16D 109.5 . . ? C152 C162 H16E 109.5 . . ? H16D C162 H16E 109.5 . . ? C152 C162 H16F 109.5 . . ? H16D C162 H16F 109.5 . . ? H16E C162 H16F 109.5 . . ? C152 C172 H17D 109.5 . . ? C152 C172 H17E 109.5 . . ? H17D C172 H17E 109.5 . . ? C152 C172 H17F 109.5 . . ? H17D C172 H17F 109.5 . . ? H17E C172 H17F 109.5 . . ? C152 C182 H18D 109.5 . . ? C152 C182 H18E 109.5 . . ? H18D C182 H18E 109.5 . . ? C152 C182 H18F 109.5 . . ? H18D C182 H18F 109.5 . . ? H18E C182 H18F 109.5 . . ? C23 N13 N83 101.4(5) . . ? C3A3 N33 C23 105.5(6) . . ? C3A3 N33 Ru1 130.7(5) . . ? C23 N33 Ru1 123.8(4) . . ? C53 N43 C3A3 117.3(6) . . ? C73 N83 N13 127.3(6) . . ? C73 N83 C3A3 123.5(6) . . ? N13 N83 C3A3 109.1(5) . . ? N13 C23 N33 115.0(6) . . ? N13 C23 H23 122.5 . . ? N33 C23 H23 122.5 . . ? N33 C3A3 N43 128.9(6) . . ? N33 C3A3 N83 108.9(6) . . ? N43 C3A3 N83 122.2(6) . . ? N43 C53 C63 120.5(7) . . ? N43 C53 C153 115.3(7) . . ? C63 C53 C153 124.1(6) . . ? C73 C63 C53 122.8(6) . . ? C73 C63 H63 118.6 . . ? C53 C63 H63 118.6 . . ? N83 C73 C63 113.7(7) . . ? N83 C73 C113 121.5(7) . . ? C63 C73 C113 124.8(7) . . ? C123 C113 C73 112.0(7) . . ? C123 C113 C133 109.6(6) . . ? C73 C113 C133 110.6(6) . . ? C123 C113 C143 107.3(6) . . ? C73 C113 C143 107.3(6) . . ? C133 C113 C143 109.9(7) . . ? C113 C123 H12G 109.5 . . ? C113 C123 H12H 109.5 . . ? H12G C123 H12H 109.5 . . ? C113 C123 H12I 109.5 . . ? H12G C123 H12I 109.5 . . ? H12H C123 H12I 109.5 . . ? C113 C133 H13G 109.5 . . ? C113 C133 H13H 109.5 . . ? H13G C133 H13H 109.5 . . ? C113 C133 H13I 109.5 . . ? H13G C133 H13I 109.5 . . ? H13H C133 H13I 109.5 . . ? C113 C143 H14G 109.5 . . ? C113 C143 H14H 109.5 . . ? H14G C143 H14H 109.5 . . ? C113 C143 H14I 109.5 . . ? H14G C143 H14I 109.5 . . ? H14H C143 H14I 109.5 . . ? C53 C153 C163 109.6(6) . . ? C53 C153 C173 113.2(7) . . ? C163 C153 C173 109.5(6) . . ? C53 C153 C183 106.2(6) . . ? C163 C153 C183 108.4(7) . . ? C173 C153 C183 109.8(6) . . ? C153 C163 H16G 109.5 . . ? C153 C163 H16H 109.5 . . ? H16G C163 H16H 109.5 . . ? C153 C163 H16I 109.5 . . ? H16G C163 H16I 109.5 . . ? H16H C163 H16I 109.5 . . ? C153 C173 H17G 109.5 . . ? C153 C173 H17H 109.5 . . ? H17G C173 H17H 109.5 . . ? C153 C173 H17I 109.5 . . ? H17G C173 H17I 109.5 . . ? H17H C173 H17I 109.5 . . ? C153 C183 H18G 109.5 . . ? C153 C183 H18H 109.5 . . ? H18G C183 H18H 109.5 . . ? C153 C183 H18I 109.5 . . ? H18G C183 H18I 109.5 . . ? H18H C183 H18I 109.5 . . ? N34 Ru2 N36 88.9(2) . . ? N34 Ru2 N35 91.2(2) . . ? N36 Ru2 N35 179.0(2) . . ? N34 Ru2 Cl5 91.22(17) . . ? N36 Ru2 Cl5 91.17(16) . . ? N35 Ru2 Cl5 87.83(17) . . ? N34 Ru2 Cl6 86.79(17) . . ? N36 Ru2 Cl6 88.59(16) . . ? N35 Ru2 Cl6 92.41(17) . . ? Cl5 Ru2 Cl6 178.00(7) . . ? N34 Ru2 Cl4 176.35(18) . . ? N36 Ru2 Cl4 89.35(16) . . ? N35 Ru2 Cl4 90.65(19) . . ? Cl5 Ru2 Cl4 91.99(8) . . ? Cl6 Ru2 Cl4 89.99(7) . . ? C24 N14 N84 101.1(6) . . ? C24 N34 C3A4 100.9(6) . . ? C24 N34 Ru2 126.4(5) . . ? C3A4 N34 Ru2 132.5(5) . . ? C3A4 N44 C54 111.8(7) . . ? C3A4 N84 N14 110.0(6) . . ? C3A4 N84 C74 121.4(7) . . ? N14 N84 C74 128.6(7) . . ? N14 C24 N34 118.7(7) . . ? N14 C24 H24 120.7 . . ? N34 C24 H24 120.7 . . ? N84 C3A4 N44 127.7(8) . . ? N84 C3A4 N34 109.4(6) . . ? N44 C3A4 N34 122.9(7) . . ? N44 C54 C64 122.5(8) . . ? N44 C54 C154 116.3(9) . . ? C64 C54 C154 121.2(9) . . ? C74 C64 C54 123.2(8) . . ? C74 C64 H64 118.4 . . ? C54 C64 H64 118.4 . . ? C64 C74 N84 113.1(8) . . ? C64 C74 C114 128.6(8) . . ? N84 C74 C114 118.3(8) . . ? C74 C114 C144 111.5(8) . . ? C74 C114 C134 108.9(6) . . ? C144 C114 C134 107.8(6) . . ? C74 C114 C124 113.1(6) . . ? C144 C114 C124 106.5(6) . . ? C134 C114 C124 108.9(7) . . ? C114 C124 H12J 109.5 . . ? C114 C124 H12K 109.5 . . ? H12J C124 H12K 109.5 . . ? C114 C124 H12L 109.5 . . ? H12J C124 H12L 109.5 . . ? H12K C124 H12L 109.5 . . ? C114 C134 H13J 109.5 . . ? C114 C134 H13K 109.5 . . ? H13J C134 H13K 109.5 . . ? C114 C134 H13L 109.5 . . ? H13J C134 H13L 109.5 . . ? H13K C134 H13L 109.5 . . ? C114 C144 H14J 109.5 . . ? C114 C144 H14K 109.5 . . ? H14J C144 H14K 109.5 . . ? C114 C144 H14L 109.5 . . ? H14J C144 H14L 109.5 . . ? H14K C144 H14L 109.5 . . ? C164 C154 C174 124.1(9) . . ? C164 C154 C54 114.0(7) . . ? C174 C154 C54 109.8(7) . . ? C164 C154 C184 96.5(8) . . ? C174 C154 C184 100.8(8) . . ? C54 C154 C184 108.7(8) . . ? C154 C164 H16J 109.5 . . ? C154 C164 H16K 109.5 . . ? H16J C164 H16K 109.5 . . ? C154 C164 H16L 109.5 . . ? H16J C164 H16L 109.5 . . ? H16K C164 H16L 109.5 . . ? C154 C174 H17J 109.5 . . ? C154 C174 H17K 109.5 . . ? H17J C174 H17K 109.5 . . ? C154 C174 H17L 109.5 . . ? H17J C174 H17L 109.5 . . ? H17K C174 H17L 109.5 . . ? C154 C184 H18J 109.5 . . ? C154 C184 H18K 109.5 . . ? H18J C184 H18K 109.5 . . ? C154 C184 H18L 109.5 . . ? H18J C184 H18L 109.5 . . ? H18K C184 H18L 109.5 . . ? C3A5 N15 C75 123.8(7) . . ? C3A5 N15 N85 108.6(7) . . ? C75 N15 N85 127.5(7) . . ? C3A5 N35 C25 102.9(6) . . ? C3A5 N35 Ru2 133.6(5) . . ? C25 N35 Ru2 123.5(6) . . ? C55 N45 C3A5 117.0(7) . . ? C25 N85 N15 101.6(6) . . ? N85 C25 N35 115.6(8) . . ? N85 C25 H25 122.2 . . ? N35 C25 H25 122.2 . . ? N35 C3A5 N15 111.3(7) . . ? N35 C3A5 N45 127.1(7) . . ? N15 C3A5 N45 121.5(8) . . ? N45 C55 C65 121.1(7) . . ? N45 C55 C155 115.7(7) . . ? C65 C55 C155 123.1(7) . . ? C75 C65 C55 122.1(7) . . ? C75 C65 H65 118.9 . . ? C55 C65 H65 118.9 . . ? N15 C75 C65 114.2(7) . . ? N15 C75 C115 120.6(8) . . ? C65 C75 C115 125.2(8) . . ? C75 C115 C125 110.3(8) . . ? C75 C115 C135 109.7(6) . . ? C125 C115 C135 109.8(7) . . ? C75 C115 C145 108.5(7) . . ? C125 C115 C145 108.3(7) . . ? C135 C115 C145 110.2(8) . . ? C115 C125 H12M 109.5 . . ? C115 C125 H12N 109.5 . . ? H12M C125 H12N 109.5 . . ? C115 C125 H12O 109.5 . . ? H12M C125 H12O 109.5 . . ? H12N C125 H12O 109.5 . . ? C115 C135 H13M 109.5 . . ? C115 C135 H13N 109.5 . . ? H13M C135 H13N 109.5 . . ? C115 C135 H13O 109.5 . . ? H13M C135 H13O 109.5 . . ? H13N C135 H13O 109.5 . . ? C115 C145 H14M 109.5 . . ? C115 C145 H14N 109.5 . . ? H14M C145 H14N 109.5 . . ? C115 C145 H14O 109.5 . . ? H14M C145 H14O 109.5 . . ? H14N C145 H14O 109.5 . . ? C185 C155 C175 110.8(6) . . ? C185 C155 C165 108.9(6) . . ? C175 C155 C165 109.0(6) . . ? C185 C155 C55 108.4(6) . . ? C175 C155 C55 106.5(6) . . ? C165 C155 C55 113.2(7) . . ? C155 C165 H16M 109.5 . . ? C155 C165 H16N 109.5 . . ? H16M C165 H16N 109.5 . . ? C155 C165 H16O 109.5 . . ? H16M C165 H16O 109.5 . . ? H16N C165 H16O 109.5 . . ? C155 C175 H17M 109.5 . . ? C155 C175 H17N 109.5 . . ? H17M C175 H17N 109.5 . . ? C155 C175 H17O 109.5 . . ? H17M C175 H17O 109.5 . . ? H17N C175 H17O 109.5 . . ? C155 C185 H18M 109.5 . . ? C155 C185 H18N 109.5 . . ? H18M C185 H18N 109.5 . . ? C155 C185 H18O 109.5 . . ? H18M C185 H18O 109.5 . . ? H18N C185 H18O 109.5 . . ? N86 N16 C3A6 111.1(6) . . ? N86 N16 C76 128.3(6) . . ? C3A6 N16 C76 120.6(6) . . ? C26 N36 C3A6 103.1(6) . . ? C26 N36 Ru2 125.0(5) . . ? C3A6 N36 Ru2 131.9(5) . . ? C56 N46 C3A6 117.8(6) . . ? C26 N86 N16 100.6(6) . . ? N86 C26 N36 117.7(6) . . ? N86 C26 H26 121.2 . . ? N36 C26 H26 121.2 . . ? N46 C3A6 N36 128.9(7) . . ? N46 C3A6 N16 123.5(7) . . ? N36 C3A6 N16 107.5(6) . . ? N46 C56 C66 120.1(6) . . ? N46 C56 C156 118.2(6) . . ? C66 C56 C156 121.7(6) . . ? C76 C66 C56 123.3(6) . . ? C76 C66 H66 118.3 . . ? C56 C66 H66 118.3 . . ? C66 C76 N16 114.5(7) . . ? C66 C76 C116 127.4(6) . . ? N16 C76 C116 118.1(6) . . ? C126 C116 C146 107.7(6) . . ? C126 C116 C76 110.3(6) . . ? C146 C116 C76 110.2(6) . . ? C126 C116 C136 109.1(6) . . ? C146 C116 C136 109.6(6) . . ? C76 C116 C136 110.0(6) . . ? C116 C126 H12P 109.5 . . ? C116 C126 H12Q 109.5 . . ? H12P C126 H12Q 109.5 . . ? C116 C126 H12R 109.5 . . ? H12P C126 H12R 109.5 . . ? H12Q C126 H12R 109.5 . . ? C116 C136 H13P 109.5 . . ? C116 C136 H13Q 109.5 . . ? H13P C136 H13Q 109.5 . . ? C116 C136 H13R 109.5 . . ? H13P C136 H13R 109.5 . . ? H13Q C136 H13R 109.5 . . ? C116 C146 H14P 109.5 . . ? C116 C146 H14Q 109.5 . . ? H14P C146 H14Q 109.5 . . ? C116 C146 H14R 109.5 . . ? H14P C146 H14R 109.5 . . ? H14Q C146 H14R 109.5 . . ? C56 C156 C166 111.4(5) . . ? C56 C156 C186 107.3(6) . . ? C166 C156 C186 107.7(7) . . ? C56 C156 C176 112.3(6) . . ? C166 C156 C176 108.2(6) . . ? C186 C156 C176 109.9(7) . . ? C156 C166 H16P 109.5 . . ? C156 C166 H16Q 109.5 . . ? H16P C166 H16Q 109.5 . . ? C156 C166 H16R 109.5 . . ? H16P C166 H16R 109.5 . . ? H16Q C166 H16R 109.5 . . ? C156 C176 H17P 109.5 . . ? C156 C176 H17Q 109.5 . . ? H17P C176 H17Q 109.5 . . ? C156 C176 H17R 109.5 . . ? H17P C176 H17R 109.5 . . ? H17Q C176 H17R 109.5 . . ? C156 C186 H18P 109.5 . . ? C156 C186 H18Q 109.5 . . ? H18P C186 H18Q 109.5 . . ? C156 C186 H18R 109.5 . . ? H18P C186 H18R 109.5 . . ? H18Q C186 H18R 109.5 . . ? O17 C17 C37 119.0(12) . . ? O17 C17 C27 119.8(13) . . ? C37 C17 C27 120.5(13) . . ? C17 C27 H27A 109.5 . . ? C17 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C17 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C17 C37 H37A 109.5 . . ? C17 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C17 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? O18 C18 C28 123.9(19) . . ? O18 C18 C38 114.8(19) . . ? C28 C18 C38 120.5(19) . . ? C18 C28 H28A 109.5 . . ? C18 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C18 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C18 C38 H38A 109.5 . . ? C18 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C18 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O19 C19 C39 120.5(13) . . ? O19 C19 C29 121.7(13) . . ? C39 C19 C29 117.8(14) . . ? C19 C29 H29A 109.5 . . ? C19 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C19 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C19 C39 H39A 109.5 . . ? C19 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C19 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N33 Ru1 N31 C21 139.9(5) . . . . ? N32 Ru1 N31 C21 -39.9(5) . . . . ? Cl2 Ru1 N31 C21 -131.2(5) . . . . ? Cl3 Ru1 N31 C21 47.8(5) . . . . ? Cl1 Ru1 N31 C21 158(7) . . . . ? N33 Ru1 N31 C3A1 -36.9(5) . . . . ? N32 Ru1 N31 C3A1 143.4(5) . . . . ? Cl2 Ru1 N31 C3A1 52.1(4) . . . . ? Cl3 Ru1 N31 C3A1 -129.0(4) . . . . ? Cl1 Ru1 N31 C3A1 -19(8) . . . . ? C21 N11 N81 C3A1 -0.5(6) . . . . ? C21 N11 N81 C71 -179.7(5) . . . . ? C3A1 N31 C21 N11 -0.9(7) . . . . ? Ru1 N31 C21 N11 -178.3(4) . . . . ? N81 N11 C21 N31 0.9(6) . . . . ? C51 N41 C3A1 N31 -178.4(5) . . . . ? C51 N41 C3A1 N81 2.4(9) . . . . ? C21 N31 C3A1 N41 -178.8(6) . . . . ? Ru1 N31 C3A1 N41 -1.5(9) . . . . ? C21 N31 C3A1 N81 0.5(6) . . . . ? Ru1 N31 C3A1 N81 177.8(3) . . . . ? N11 N81 C3A1 N41 179.4(5) . . . . ? C71 N81 C3A1 N41 -1.4(9) . . . . ? N11 N81 C3A1 N31 0.0(6) . . . . ? C71 N81 C3A1 N31 179.3(5) . . . . ? C3A1 N41 C51 C61 -2.8(8) . . . . ? C3A1 N41 C51 C151 175.6(5) . . . . ? N41 C51 C61 C71 2.5(9) . . . . ? C151 C51 C61 C71 -175.9(6) . . . . ? C51 C61 C71 N81 -1.3(9) . . . . ? C51 C61 C71 C111 177.4(6) . . . . ? C3A1 N81 C71 C61 0.7(8) . . . . ? N11 N81 C71 C61 179.8(5) . . . . ? C3A1 N81 C71 C111 -178.1(5) . . . . ? N11 N81 C71 C111 1.0(8) . . . . ? C61 C71 C111 C141 -114.8(7) . . . . ? N81 C71 C111 C141 63.8(7) . . . . ? C61 C71 C111 C121 121.9(7) . . . . ? N81 C71 C111 C121 -59.4(7) . . . . ? C61 C71 C111 C131 4.6(9) . . . . ? N81 C71 C111 C131 -176.8(5) . . . . ? N41 C51 C151 C171 -113.8(6) . . . . ? C61 C51 C151 C171 64.6(7) . . . . ? N41 C51 C151 C181 126.0(5) . . . . ? C61 C51 C151 C181 -55.5(8) . . . . ? N41 C51 C151 C161 5.9(7) . . . . ? C61 C51 C151 C161 -175.6(5) . . . . ? N33 Ru1 N32 C3A2 136(3) . . . . ? N31 Ru1 N32 C3A2 -48.3(6) . . . . ? Cl2 Ru1 N32 C3A2 41.4(5) . . . . ? Cl3 Ru1 N32 C3A2 -137.5(5) . . . . ? Cl1 Ru1 N32 C3A2 131.4(5) . . . . ? N33 Ru1 N32 C22 -35(3) . . . . ? N31 Ru1 N32 C22 141.2(5) . . . . ? Cl2 Ru1 N32 C22 -129.1(4) . . . . ? Cl3 Ru1 N32 C22 52.1(4) . . . . ? Cl1 Ru1 N32 C22 -39.1(5) . . . . ? C22 N12 N82 C72 -179.5(6) . . . . ? C22 N12 N82 C3A2 0.1(6) . . . . ? N82 N12 C22 N32 1.0(7) . . . . ? C3A2 N32 C22 N12 -1.7(7) . . . . ? Ru1 N32 C22 N12 171.0(4) . . . . ? C22 N32 C3A2 N42 -178.1(7) . . . . ? Ru1 N32 C3A2 N42 10.1(11) . . . . ? C22 N32 C3A2 N82 1.6(6) . . . . ? Ru1 N32 C3A2 N82 -170.2(4) . . . . ? C52 N42 C3A2 N32 -179.0(6) . . . . ? C52 N42 C3A2 N82 1.4(9) . . . . ? C72 N82 C3A2 N32 178.5(6) . . . . ? N12 N82 C3A2 N32 -1.1(7) . . . . ? C72 N82 C3A2 N42 -1.8(9) . . . . ? N12 N82 C3A2 N42 178.6(6) . . . . ? C3A2 N42 C52 C62 -0.7(9) . . . . ? C3A2 N42 C52 C152 176.3(6) . . . . ? N42 C52 C62 C72 0.3(10) . . . . ? C152 C52 C62 C72 -176.5(7) . . . . ? C52 C62 C72 N82 -0.5(10) . . . . ? C52 C62 C72 C112 177.7(6) . . . . ? N12 N82 C72 C62 -179.2(6) . . . . ? C3A2 N82 C72 C62 1.2(9) . . . . ? N12 N82 C72 C112 2.4(10) . . . . ? C3A2 N82 C72 C112 -177.2(6) . . . . ? C62 C72 C112 C142 -115.6(8) . . . . ? N82 C72 C112 C142 62.6(8) . . . . ? C62 C72 C112 C122 4.4(10) . . . . ? N82 C72 C112 C122 -177.4(6) . . . . ? C62 C72 C112 C132 121.6(8) . . . . ? N82 C72 C112 C132 -60.2(8) . . . . ? N42 C52 C152 C182 45.6(10) . . . . ? C62 C52 C152 C182 -137.4(8) . . . . ? N42 C52 C152 C162 -74.2(8) . . . . ? C62 C52 C152 C162 102.7(8) . . . . ? N42 C52 C152 C172 169.5(6) . . . . ? C62 C52 C152 C172 -13.6(10) . . . . ? N32 Ru1 N33 C3A3 133(3) . . . . ? N31 Ru1 N33 C3A3 -43.1(6) . . . . ? Cl2 Ru1 N33 C3A3 -132.7(6) . . . . ? Cl3 Ru1 N33 C3A3 46.2(6) . . . . ? Cl1 Ru1 N33 C3A3 137.2(6) . . . . ? N32 Ru1 N33 C23 -45(3) . . . . ? N31 Ru1 N33 C23 138.7(5) . . . . ? Cl2 Ru1 N33 C23 49.1(5) . . . . ? Cl3 Ru1 N33 C23 -132.0(5) . . . . ? Cl1 Ru1 N33 C23 -41.0(5) . . . . ? C23 N13 N83 C73 -177.9(6) . . . . ? C23 N13 N83 C3A3 -1.6(6) . . . . ? N83 N13 C23 N33 0.9(7) . . . . ? C3A3 N33 C23 N13 0.1(8) . . . . ? Ru1 N33 C23 N13 178.7(4) . . . . ? C23 N33 C3A3 N43 -178.7(7) . . . . ? Ru1 N33 C3A3 N43 2.9(11) . . . . ? C23 N33 C3A3 N83 -1.2(7) . . . . ? Ru1 N33 C3A3 N83 -179.6(4) . . . . ? C53 N43 C3A3 N33 -178.9(6) . . . . ? C53 N43 C3A3 N83 3.9(9) . . . . ? C73 N83 C3A3 N33 178.3(6) . . . . ? N13 N83 C3A3 N33 1.8(7) . . . . ? C73 N83 C3A3 N43 -4.0(9) . . . . ? N13 N83 C3A3 N43 179.5(6) . . . . ? C3A3 N43 C53 C63 -1.9(9) . . . . ? C3A3 N43 C53 C153 173.8(6) . . . . ? N43 C53 C63 C73 0.0(10) . . . . ? C153 C53 C63 C73 -175.3(6) . . . . ? N13 N83 C73 C63 177.6(6) . . . . ? C3A3 N83 C73 C63 1.8(9) . . . . ? N13 N83 C73 C113 -3.9(10) . . . . ? C3A3 N83 C73 C113 -179.7(6) . . . . ? C53 C63 C73 N83 0.1(10) . . . . ? C53 C63 C73 C113 -178.3(6) . . . . ? N83 C73 C113 C123 -179.5(6) . . . . ? C63 C73 C113 C123 -1.2(11) . . . . ? N83 C73 C113 C133 -56.9(9) . . . . ? C63 C73 C113 C133 121.4(8) . . . . ? N83 C73 C113 C143 62.9(9) . . . . ? C63 C73 C113 C143 -118.8(8) . . . . ? N43 C53 C153 C163 48.1(8) . . . . ? C63 C53 C153 C163 -136.4(7) . . . . ? N43 C53 C153 C173 170.7(6) . . . . ? C63 C53 C153 C173 -13.8(9) . . . . ? N43 C53 C153 C183 -68.8(7) . . . . ? C63 C53 C153 C183 106.8(7) . . . . ? N36 Ru2 N34 C24 -39.9(5) . . . . ? N35 Ru2 N34 C24 141.1(5) . . . . ? Cl5 Ru2 N34 C24 -131.0(5) . . . . ? Cl6 Ru2 N34 C24 48.8(5) . . . . ? Cl4 Ru2 N34 C24 21(3) . . . . ? N36 Ru2 N34 C3A4 134.3(6) . . . . ? N35 Ru2 N34 C3A4 -44.7(6) . . . . ? Cl5 Ru2 N34 C3A4 43.2(6) . . . . ? Cl6 Ru2 N34 C3A4 -137.0(6) . . . . ? Cl4 Ru2 N34 C3A4 -165(2) . . . . ? C24 N14 N84 C3A4 0.6(6) . . . . ? C24 N14 N84 C74 -178.0(6) . . . . ? N84 N14 C24 N34 -1.6(7) . . . . ? C3A4 N34 C24 N14 1.9(7) . . . . ? Ru2 N34 C24 N14 177.5(4) . . . . ? N14 N84 C3A4 N44 179.0(6) . . . . ? C74 N84 C3A4 N44 -2.2(10) . . . . ? N14 N84 C3A4 N34 0.4(7) . . . . ? C74 N84 C3A4 N34 179.2(5) . . . . ? C54 N44 C3A4 N84 3.5(9) . . . . ? C54 N44 C3A4 N34 -178.1(6) . . . . ? C24 N34 C3A4 N84 -1.3(7) . . . . ? Ru2 N34 C3A4 N84 -176.5(4) . . . . ? C24 N34 C3A4 N44 -179.9(6) . . . . ? Ru2 N34 C3A4 N44 4.8(10) . . . . ? C3A4 N44 C54 C64 -3.9(10) . . . . ? C3A4 N44 C54 C154 177.0(6) . . . . ? N44 C54 C64 C74 3.5(12) . . . . ? C154 C54 C64 C74 -177.5(7) . . . . ? C54 C64 C74 N84 -1.7(10) . . . . ? C54 C64 C74 C114 178.2(7) . . . . ? C3A4 N84 C74 C64 1.1(9) . . . . ? N14 N84 C74 C64 179.6(5) . . . . ? C3A4 N84 C74 C114 -178.9(6) . . . . ? N14 N84 C74 C114 -0.4(9) . . . . ? C64 C74 C114 C144 1.9(10) . . . . ? N84 C74 C114 C144 -178.2(6) . . . . ? C64 C74 C114 C134 -117.0(8) . . . . ? N84 C74 C114 C134 63.0(8) . . . . ? C64 C74 C114 C124 121.9(8) . . . . ? N84 C74 C114 C124 -58.1(8) . . . . ? N44 C54 C154 C164 107.8(10) . . . . ? C64 C54 C154 C164 -71.3(11) . . . . ? N44 C54 C154 C174 -108.0(9) . . . . ? C64 C54 C154 C174 73.0(10) . . . . ? N44 C54 C154 C184 1.4(10) . . . . ? C64 C54 C154 C184 -177.7(7) . . . . ? N34 Ru2 N35 C3A5 -40.0(7) . . . . ? N36 Ru2 N35 C3A5 -133(14) . . . . ? Cl5 Ru2 N35 C3A5 -131.2(7) . . . . ? Cl6 Ru2 N35 C3A5 46.8(7) . . . . ? Cl4 Ru2 N35 C3A5 136.8(7) . . . . ? N34 Ru2 N35 C25 140.8(6) . . . . ? N36 Ru2 N35 C25 48(15) . . . . ? Cl5 Ru2 N35 C25 49.7(6) . . . . ? Cl6 Ru2 N35 C25 -132.3(6) . . . . ? Cl4 Ru2 N35 C25 -42.3(6) . . . . ? C3A5 N15 N85 C25 -1.8(8) . . . . ? C75 N15 N85 C25 -178.4(7) . . . . ? N15 N85 C25 N35 0.9(9) . . . . ? C3A5 N35 C25 N85 0.4(9) . . . . ? Ru2 N35 C25 N85 179.7(5) . . . . ? C25 N35 C3A5 N15 -1.6(8) . . . . ? Ru2 N35 C3A5 N15 179.2(5) . . . . ? C25 N35 C3A5 N45 -178.8(8) . . . . ? Ru2 N35 C3A5 N45 2.0(13) . . . . ? C75 N15 C3A5 N35 179.0(7) . . . . ? N85 N15 C3A5 N35 2.2(9) . . . . ? C75 N15 C3A5 N45 -3.6(11) . . . . ? N85 N15 C3A5 N45 179.6(7) . . . . ? C55 N45 C3A5 N35 179.8(7) . . . . ? C55 N45 C3A5 N15 2.9(10) . . . . ? C3A5 N45 C55 C65 -1.7(10) . . . . ? C3A5 N45 C55 C155 176.8(6) . . . . ? N45 C55 C65 C75 1.0(12) . . . . ? C155 C55 C65 C75 -177.4(7) . . . . ? C3A5 N15 C75 C65 2.7(11) . . . . ? N85 N15 C75 C65 178.8(8) . . . . ? C3A5 N15 C75 C115 -178.7(7) . . . . ? N85 N15 C75 C115 -2.6(12) . . . . ? C55 C65 C75 N15 -1.4(12) . . . . ? C55 C65 C75 C115 -179.9(7) . . . . ? N15 C75 C115 C125 180.0(7) . . . . ? C65 C75 C115 C125 -1.6(12) . . . . ? N15 C75 C115 C135 -59.0(11) . . . . ? C65 C75 C115 C135 119.5(9) . . . . ? N15 C75 C115 C145 61.5(10) . . . . ? C65 C75 C115 C145 -120.1(10) . . . . ? N45 C55 C155 C185 51.0(9) . . . . ? C65 C55 C155 C185 -130.5(7) . . . . ? N45 C55 C155 C175 -68.3(8) . . . . ? C65 C55 C155 C175 110.2(8) . . . . ? N45 C55 C155 C165 171.9(6) . . . . ? C65 C55 C155 C165 -9.6(10) . . . . ? N34 Ru2 N36 C26 136.1(6) . . . . ? N35 Ru2 N36 C26 -131(14) . . . . ? Cl5 Ru2 N36 C26 -132.7(5) . . . . ? Cl6 Ru2 N36 C26 49.3(5) . . . . ? Cl4 Ru2 N36 C26 -40.8(5) . . . . ? N34 Ru2 N36 C3A6 -44.8(6) . . . . ? N35 Ru2 N36 C3A6 48(15) . . . . ? Cl5 Ru2 N36 C3A6 46.4(6) . . . . ? Cl6 Ru2 N36 C3A6 -131.6(6) . . . . ? Cl4 Ru2 N36 C3A6 138.4(6) . . . . ? C3A6 N16 N86 C26 0.9(7) . . . . ? C76 N16 N86 C26 -178.0(6) . . . . ? N16 N86 C26 N36 0.2(8) . . . . ? C3A6 N36 C26 N86 -1.2(8) . . . . ? Ru2 N36 C26 N86 178.2(5) . . . . ? C56 N46 C3A6 N36 -173.9(6) . . . . ? C56 N46 C3A6 N16 4.6(10) . . . . ? C26 N36 C3A6 N46 -179.7(7) . . . . ? Ru2 N36 C3A6 N46 1.0(11) . . . . ? C26 N36 C3A6 N16 1.6(7) . . . . ? Ru2 N36 C3A6 N16 -177.7(4) . . . . ? N86 N16 C3A6 N46 179.6(6) . . . . ? C76 N16 C3A6 N46 -1.4(10) . . . . ? N86 N16 C3A6 N36 -1.6(7) . . . . ? C76 N16 C3A6 N36 177.4(5) . . . . ? C3A6 N46 C56 C66 -4.8(9) . . . . ? C3A6 N46 C56 C156 175.7(6) . . . . ? N46 C56 C66 C76 2.0(10) . . . . ? C156 C56 C66 C76 -178.6(6) . . . . ? C56 C66 C76 N16 1.2(10) . . . . ? C56 C66 C76 C116 -177.7(6) . . . . ? N86 N16 C76 C66 177.3(6) . . . . ? C3A6 N16 C76 C66 -1.5(9) . . . . ? N86 N16 C76 C116 -3.7(10) . . . . ? C3A6 N16 C76 C116 177.5(6) . . . . ? C66 C76 C116 C126 -1.7(10) . . . . ? N16 C76 C116 C126 179.5(6) . . . . ? C66 C76 C116 C146 -120.4(7) . . . . ? N16 C76 C116 C146 60.7(8) . . . . ? C66 C76 C116 C136 118.7(8) . . . . ? N16 C76 C116 C136 -60.1(8) . . . . ? N46 C56 C156 C166 17.3(9) . . . . ? C66 C56 C156 C166 -162.2(6) . . . . ? N46 C56 C156 C186 -100.3(7) . . . . ? C66 C56 C156 C186 80.2(8) . . . . ? N46 C56 C156 C176 138.9(7) . . . . ? C66 C56 C156 C176 -40.6(9) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.950 _refine_diff_density_min -1.009 _refine_diff_density_rms 0.095