# 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_iitbbs001 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C47 H59 Cl4 N9 O2 Ru2' _chemical_formula_weight 1125.97 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 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.089(5) _cell_length_b 13.631(5) _cell_length_c 19.256(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 109.217(5) _cell_angle_gamma 90.000(5) _cell_volume 5723(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6413 _cell_measurement_theta_min 3.0777 _cell_measurement_theta_max 32.4788 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.307 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2304 _exptl_absorpt_coefficient_mu 0.756 _exptl_absorpt_correction_T_min 0.7886 _exptl_absorpt_correction_T_max 0.8574 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Micro-Focus (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION SUPER NOVA' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19909 _diffrn_reflns_av_R_equivalents 0.0679 _diffrn_reflns_av_sigmaI/netI 0.0550 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5020 _reflns_number_gt 3924 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _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^)+(0.1234P)^2^+8.2581P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5020 _refine_ls_number_parameters 308 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0809 _refine_ls_R_factor_gt 0.0679 _refine_ls_wR_factor_ref 0.2038 _refine_ls_wR_factor_gt 0.1897 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.077 _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 0.655117(19) 0.33513(3) 0.14522(2) 0.0442(2) Uani 1 1 d . . . Cl1 Cl 0.66761(7) 0.41993(12) 0.04070(8) 0.0601(4) Uani 1 1 d . . . N1 N 0.5695(2) 0.2953(3) 0.0694(2) 0.0433(10) Uani 1 1 d . . . N2 N 0.5142(2) 0.3337(3) 0.0681(2) 0.0380(10) Uani 1 1 d . . . N3 N 0.54849(19) 0.4722(3) 0.1474(2) 0.0419(10) Uani 1 1 d . . . N4 N 0.60936(19) 0.4650(3) 0.1586(2) 0.0441(10) Uani 1 1 d . . . N5 N 0.5000 0.3773(4) 0.2500 0.0367(12) Uani 1 2 d S . . C1 C 0.6051(3) 0.1883(5) -0.0150(4) 0.0658(17) Uani 1 1 d . . . H1A H 0.6432 0.2263 0.0024 0.099 Uiso 1 1 calc R . . H1B H 0.5913 0.1842 -0.0688 0.099 Uiso 1 1 calc R . . H1C H 0.6124 0.1221 0.0059 0.099 Uiso 1 1 calc R . . C2 C 0.5569(3) 0.2375(4) 0.0086(3) 0.0497(13) Uani 1 1 d . . . C3 C 0.4937(3) 0.2372(4) -0.0278(3) 0.0512(13) Uani 1 1 d . . . H3 H 0.4726 0.2021 -0.0714 0.061 Uiso 1 1 calc R . . C4 C 0.4677(3) 0.2962(4) 0.0106(3) 0.0467(13) Uani 1 1 d . . . C5 C 0.4016(3) 0.3221(5) -0.0023(4) 0.0616(17) Uani 1 1 d . . . H5A H 0.3756 0.2910 -0.0478 0.092 Uiso 1 1 calc R . . H5B H 0.3965 0.3935 -0.0066 0.092 Uiso 1 1 calc R . . H5C H 0.3895 0.2987 0.0391 0.092 Uiso 1 1 calc R . . C6 C 0.4681(3) 0.5958(5) 0.1494(3) 0.0557(14) Uani 1 1 d . . . H6A H 0.4424 0.5871 0.0980 0.084 Uiso 1 1 calc R . . H6B H 0.4677 0.6649 0.1633 0.084 Uiso 1 1 calc R . . H6C H 0.4520 0.5553 0.1810 0.084 Uiso 1 1 calc R . . C7 C 0.5323(3) 0.5652(4) 0.1587(3) 0.0471(13) Uani 1 1 d . . . C8 C 0.5858(3) 0.6187(4) 0.1785(3) 0.0547(14) Uani 1 1 d . . . H8 H 0.5904 0.6862 0.1913 0.066 Uiso 1 1 calc R . . C9 C 0.6324(3) 0.5541(4) 0.1763(3) 0.0517(13) Uani 1 1 d . . . C10 C 0.6982(3) 0.5803(6) 0.1897(4) 0.074(2) Uani 1 1 d . . . H10A H 0.7234 0.5549 0.2378 0.111 Uiso 1 1 calc R . . H10B H 0.7023 0.6518 0.1891 0.111 Uiso 1 1 calc R . . H10C H 0.7118 0.5514 0.1512 0.111 Uiso 1 1 calc R . . C11 C 0.5064(2) 0.3886(4) 0.1278(3) 0.0406(11) Uani 1 1 d . . . C12 C 0.5065(2) 0.3253(4) 0.1936(3) 0.0378(11) Uani 1 1 d . . . C13 C 0.5061(2) 0.2251(4) 0.1902(3) 0.0450(12) Uani 1 1 d . . . H13 H 0.5100 0.1919 0.1485 0.054 Uiso 1 1 calc R . . C14 C 0.5000 0.1729(5) 0.2500 0.0480(19) Uani 1 2 d S . . H14 H 0.5000 0.1032 0.2500 0.058 Uiso 1 2 calc SR . . C15 C 0.6852(3) 0.2942(5) 0.2652(3) 0.0551(15) Uani 1 1 d . . . C16 C 0.7319(3) 0.3482(6) 0.2506(3) 0.0628(17) Uani 1 1 d . . . H16 H 0.7480 0.4048 0.2793 0.075 Uiso 1 1 calc R . . C17 C 0.7550(3) 0.3207(6) 0.1952(4) 0.0654(19) Uani 1 1 d . . . H17 H 0.7853 0.3601 0.1853 0.078 Uiso 1 1 calc R . . C18 C 0.7335(3) 0.2334(6) 0.1529(3) 0.0652(17) Uani 1 1 d . . . C19 C 0.6864(4) 0.1809(5) 0.1656(4) 0.0647(18) Uani 1 1 d . . . H19 H 0.6706 0.1241 0.1370 0.078 Uiso 1 1 calc R . . C20 C 0.6614(3) 0.2105(5) 0.2205(3) 0.0556(15) Uani 1 1 d . . . H20 H 0.6286 0.1743 0.2274 0.067 Uiso 1 1 calc R . . C21 C 0.7630(4) 0.2028(8) 0.0964(4) 0.097(3) Uani 1 1 d . . . H21A H 0.8069 0.1913 0.1210 0.146 Uiso 1 1 calc R . . H21B H 0.7575 0.2550 0.0598 0.146 Uiso 1 1 calc R . . H21C H 0.7437 0.1424 0.0719 0.146 Uiso 1 1 calc R . . C22 C 0.6651(3) 0.3162(5) 0.3308(3) 0.0585(16) Uani 1 1 d . . . H22 H 0.6233 0.2878 0.3219 0.070 Uiso 1 1 calc R . . C23 C 0.6639(4) 0.4230(7) 0.3483(4) 0.084(2) Uani 1 1 d . . . H23A H 0.7058 0.4491 0.3638 0.127 Uiso 1 1 calc R . . H23B H 0.6466 0.4315 0.3880 0.127 Uiso 1 1 calc R . . H23C H 0.6386 0.4582 0.3045 0.127 Uiso 1 1 calc R . . C24 C 0.7116(4) 0.2623(7) 0.3967(4) 0.089(3) Uani 1 1 d . . . H24A H 0.7534 0.2820 0.4008 0.134 Uiso 1 1 calc R . . H24B H 0.7072 0.1913 0.3890 0.134 Uiso 1 1 calc R . . H24C H 0.7036 0.2796 0.4421 0.134 Uiso 1 1 calc R . . Cl11 Cl 0.6448(3) -0.0627(5) 0.1108(5) 0.316(5) Uani 1 1 d . . . O111 O 0.5086(10) 0.0132(9) 0.0991(9) 0.190(10) Uani 0.565(17) 1 d P A 1 O222 O 0.3922(8) 0.0863(11) 0.0360(11) 0.125(8) Uani 0.435(17) 1 d P A 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 0.0364(3) 0.0603(4) 0.0365(3) 0.00279(17) 0.0127(2) 0.00459(17) Cl1 0.0594(9) 0.0762(10) 0.0501(8) 0.0071(7) 0.0253(7) -0.0032(7) N1 0.043(3) 0.047(2) 0.040(2) 0.0000(19) 0.0145(19) 0.0031(19) N2 0.037(2) 0.046(2) 0.033(2) -0.0017(16) 0.0139(18) 0.0015(17) N3 0.040(2) 0.047(2) 0.038(2) 0.0003(18) 0.0124(18) -0.0027(18) N4 0.037(2) 0.055(3) 0.040(2) -0.0041(19) 0.0124(18) -0.0030(19) N5 0.033(3) 0.042(3) 0.034(3) 0.000 0.010(2) 0.000 C1 0.061(4) 0.074(4) 0.069(4) -0.007(3) 0.029(3) 0.010(3) C2 0.064(4) 0.045(3) 0.042(3) -0.003(2) 0.020(3) 0.006(3) C3 0.053(3) 0.057(3) 0.042(3) -0.012(2) 0.013(2) -0.006(3) C4 0.043(3) 0.065(3) 0.029(3) 0.001(2) 0.007(2) -0.005(3) C5 0.041(3) 0.089(5) 0.050(4) -0.010(3) 0.008(3) -0.012(3) C6 0.056(3) 0.051(3) 0.065(4) 0.003(3) 0.026(3) 0.011(3) C7 0.057(3) 0.046(3) 0.040(3) 0.001(2) 0.018(2) -0.002(2) C8 0.065(4) 0.048(3) 0.051(3) -0.004(3) 0.017(3) -0.011(3) C9 0.049(3) 0.059(3) 0.043(3) -0.001(2) 0.010(2) -0.009(3) C10 0.050(4) 0.087(5) 0.077(5) -0.013(4) 0.009(3) -0.022(3) C11 0.042(3) 0.047(3) 0.036(3) -0.003(2) 0.018(2) -0.004(2) C12 0.033(3) 0.048(3) 0.032(3) -0.002(2) 0.011(2) -0.002(2) C13 0.044(3) 0.049(3) 0.044(3) -0.006(2) 0.017(2) -0.005(2) C14 0.057(5) 0.036(4) 0.057(5) 0.000 0.029(4) 0.000 C15 0.036(3) 0.088(5) 0.040(3) 0.013(3) 0.011(2) 0.008(3) C16 0.040(3) 0.099(5) 0.042(3) 0.007(3) 0.003(3) 0.006(3) C17 0.032(3) 0.115(6) 0.048(4) 0.013(3) 0.011(3) 0.004(3) C18 0.058(4) 0.087(5) 0.053(4) 0.011(3) 0.022(3) 0.027(4) C19 0.076(5) 0.067(4) 0.049(4) 0.011(3) 0.016(3) 0.025(3) C20 0.042(3) 0.070(4) 0.051(3) 0.017(3) 0.011(3) 0.015(3) C21 0.084(6) 0.155(8) 0.064(5) 0.009(5) 0.038(4) 0.053(6) C22 0.045(3) 0.090(5) 0.043(3) 0.010(3) 0.018(3) 0.015(3) C23 0.080(5) 0.120(7) 0.058(4) -0.002(4) 0.030(4) 0.020(5) C24 0.077(5) 0.147(8) 0.047(4) 0.026(4) 0.026(3) 0.039(5) Cl11 0.210(6) 0.173(5) 0.423(10) 0.008(6) -0.088(6) 0.002(4) O111 0.36(3) 0.072(8) 0.173(15) -0.078(9) 0.128(17) -0.071(12) O222 0.117(13) 0.081(10) 0.203(19) 0.011(10) 0.086(13) -0.026(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N1 2.105(4) . ? Ru1 N4 2.120(5) . ? Ru1 C17 2.196(6) . ? Ru1 C20 2.207(6) . ? Ru1 C19 2.216(6) . ? Ru1 C16 2.219(6) . ? Ru1 C18 2.247(6) . ? Ru1 C15 2.254(5) . ? Ru1 Cl1 2.4191(15) . ? N1 C2 1.360(7) . ? N1 N2 1.374(6) . ? N2 C4 1.363(7) . ? N2 C11 1.433(6) . ? N3 N4 1.353(6) . ? N3 C7 1.360(7) . ? N3 C11 1.464(7) . ? N4 C9 1.324(7) . ? N5 C12 1.347(6) 2_655 ? N5 C12 1.347(6) . ? C1 C2 1.493(8) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.397(8) . ? C3 C4 1.357(8) . ? C3 H3 0.9500 . ? C4 C5 1.506(8) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.492(8) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.377(8) . ? C8 C9 1.400(9) . ? C8 H8 0.9500 . ? C9 C10 1.498(9) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.531(7) . ? C12 C13 1.368(7) . ? C13 C14 1.400(7) . ? C13 H13 0.9500 . ? C14 C13 1.400(7) 2_655 ? C14 H14 0.9500 . ? C15 C16 1.409(9) . ? C15 C20 1.426(9) . ? C15 C22 1.510(8) . ? C16 C17 1.392(10) . ? C16 H16 0.9500 . ? C17 C18 1.436(11) . ? C17 H17 0.9500 . ? C18 C19 1.391(11) . ? C18 C21 1.518(9) . ? C19 C20 1.419(9) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.497(11) . ? C22 C24 1.552(9) . ? C22 H22 1.0000 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 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 N1 Ru1 N4 84.71(17) . . ? N1 Ru1 C17 153.1(2) . . ? N4 Ru1 C17 121.0(2) . . ? N1 Ru1 C20 95.8(2) . . ? N4 Ru1 C20 119.4(2) . . ? C17 Ru1 C20 79.1(2) . . ? N1 Ru1 C19 93.2(2) . . ? N4 Ru1 C19 156.5(2) . . ? C17 Ru1 C19 66.6(3) . . ? C20 Ru1 C19 37.4(2) . . ? N1 Ru1 C16 160.0(2) . . ? N4 Ru1 C16 95.9(2) . . ? C17 Ru1 C16 36.8(3) . . ? C20 Ru1 C16 66.5(2) . . ? C19 Ru1 C16 78.4(3) . . ? N1 Ru1 C18 116.0(2) . . ? N4 Ru1 C18 158.5(2) . . ? C17 Ru1 C18 37.7(3) . . ? C20 Ru1 C18 66.7(2) . . ? C19 Ru1 C18 36.3(3) . . ? C16 Ru1 C18 66.8(3) . . ? N1 Ru1 C15 123.3(2) . . ? N4 Ru1 C15 94.6(2) . . ? C17 Ru1 C15 66.7(2) . . ? C20 Ru1 C15 37.3(2) . . ? C19 Ru1 C15 67.1(2) . . ? C16 Ru1 C15 36.7(2) . . ? C18 Ru1 C15 79.1(2) . . ? N1 Ru1 Cl1 83.56(13) . . ? N4 Ru1 Cl1 84.40(12) . . ? C17 Ru1 Cl1 90.68(18) . . ? C20 Ru1 Cl1 156.10(17) . . ? C19 Ru1 Cl1 118.67(19) . . ? C16 Ru1 Cl1 116.38(19) . . ? C18 Ru1 Cl1 92.02(18) . . ? C15 Ru1 Cl1 152.96(17) . . ? C2 N1 N2 105.7(4) . . ? C2 N1 Ru1 129.2(4) . . ? N2 N1 Ru1 124.8(3) . . ? C4 N2 N1 110.6(4) . . ? C4 N2 C11 125.1(5) . . ? N1 N2 C11 123.1(4) . . ? N4 N3 C7 111.6(4) . . ? N4 N3 C11 123.5(4) . . ? C7 N3 C11 124.9(4) . . ? C9 N4 N3 106.4(4) . . ? C9 N4 Ru1 128.5(4) . . ? N3 N4 Ru1 125.0(3) . . ? C12 N5 C12 116.5(6) 2_655 . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 109.0(5) . . ? N1 C2 C1 123.6(6) . . ? C3 C2 C1 127.4(5) . . ? C4 C3 C2 107.6(5) . . ? C4 C3 H3 126.2 . . ? C2 C3 H3 126.2 . . ? C3 C4 N2 107.0(5) . . ? C3 C4 C5 130.9(5) . . ? N2 C4 C5 122.0(5) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C7 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N3 C7 C8 105.6(5) . . ? N3 C7 C6 123.8(5) . . ? C8 C7 C6 130.7(5) . . ? C7 C8 C9 106.7(5) . . ? C7 C8 H8 126.6 . . ? C9 C8 H8 126.6 . . ? N4 C9 C8 109.7(5) . . ? N4 C9 C10 124.2(6) . . ? C8 C9 C10 126.1(6) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N2 C11 N3 111.4(4) . . ? N2 C11 C12 113.8(4) . . ? N3 C11 C12 114.0(4) . . ? N5 C12 C13 124.3(5) . . ? N5 C12 C11 113.6(4) . . ? C13 C12 C11 121.7(4) . . ? C12 C13 C14 118.0(5) . . ? C12 C13 H13 121.0 . . ? C14 C13 H13 121.0 . . ? C13 C14 C13 118.9(7) . 2_655 ? C13 C14 H14 120.5 . . ? C13 C14 H14 120.5 2_655 . ? C16 C15 C20 117.7(6) . . ? C16 C15 C22 121.9(6) . . ? C20 C15 C22 120.0(6) . . ? C16 C15 Ru1 70.3(3) . . ? C20 C15 Ru1 69.6(3) . . ? C22 C15 Ru1 137.0(4) . . ? C17 C16 C15 121.6(7) . . ? C17 C16 Ru1 70.7(4) . . ? C15 C16 Ru1 73.0(3) . . ? C17 C16 H16 119.2 . . ? C15 C16 H16 119.2 . . ? Ru1 C16 H16 129.7 . . ? C16 C17 C18 120.7(6) . . ? C16 C17 Ru1 72.5(4) . . ? C18 C17 Ru1 73.1(4) . . ? C16 C17 H17 119.6 . . ? C18 C17 H17 119.6 . . ? Ru1 C17 H17 126.7 . . ? C19 C18 C17 118.0(6) . . ? C19 C18 C21 123.2(8) . . ? C17 C18 C21 118.8(7) . . ? C19 C18 Ru1 70.6(4) . . ? C17 C18 Ru1 69.2(4) . . ? C21 C18 Ru1 131.6(5) . . ? C18 C19 C20 121.3(7) . . ? C18 C19 Ru1 73.1(4) . . ? C20 C19 Ru1 70.9(4) . . ? C18 C19 H19 119.4 . . ? C20 C19 H19 119.4 . . ? Ru1 C19 H19 129.0 . . ? C19 C20 C15 120.5(6) . . ? C19 C20 Ru1 71.6(4) . . ? C15 C20 Ru1 73.1(4) . . ? C19 C20 H20 119.8 . . ? C15 C20 H20 119.8 . . ? Ru1 C20 H20 127.6 . . ? C18 C21 H21A 109.5 . . ? C18 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C18 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 C15 114.5(6) . . ? C23 C22 C24 109.6(6) . . ? C15 C22 C24 105.7(5) . . ? C23 C22 H22 109.0 . . ? C15 C22 H22 109.0 . . ? C24 C22 H22 109.0 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 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 N4 Ru1 N1 C2 150.6(5) . . . . ? C17 Ru1 N1 C2 -13.1(8) . . . . ? C20 Ru1 N1 C2 -90.3(5) . . . . ? C19 Ru1 N1 C2 -52.9(5) . . . . ? C16 Ru1 N1 C2 -116.8(8) . . . . ? C18 Ru1 N1 C2 -23.5(5) . . . . ? C15 Ru1 N1 C2 -117.4(5) . . . . ? Cl1 Ru1 N1 C2 65.6(5) . . . . ? N4 Ru1 N1 N2 -21.5(4) . . . . ? C17 Ru1 N1 N2 174.8(5) . . . . ? C20 Ru1 N1 N2 97.6(4) . . . . ? C19 Ru1 N1 N2 135.0(4) . . . . ? C16 Ru1 N1 N2 71.1(8) . . . . ? C18 Ru1 N1 N2 164.4(4) . . . . ? C15 Ru1 N1 N2 70.5(5) . . . . ? Cl1 Ru1 N1 N2 -106.5(4) . . . . ? C2 N1 N2 C4 3.7(6) . . . . ? Ru1 N1 N2 C4 177.4(4) . . . . ? C2 N1 N2 C11 171.6(5) . . . . ? Ru1 N1 N2 C11 -14.7(6) . . . . ? C7 N3 N4 C9 -0.7(5) . . . . ? C11 N3 N4 C9 -179.0(4) . . . . ? C7 N3 N4 Ru1 -178.6(3) . . . . ? C11 N3 N4 Ru1 3.2(6) . . . . ? N1 Ru1 N4 C9 -150.5(5) . . . . ? C17 Ru1 N4 C9 21.0(5) . . . . ? C20 Ru1 N4 C9 115.8(5) . . . . ? C19 Ru1 N4 C9 123.8(7) . . . . ? C16 Ru1 N4 C9 49.6(5) . . . . ? C18 Ru1 N4 C9 14.8(8) . . . . ? C15 Ru1 N4 C9 86.4(5) . . . . ? Cl1 Ru1 N4 C9 -66.5(4) . . . . ? N1 Ru1 N4 N3 26.9(4) . . . . ? C17 Ru1 N4 N3 -161.7(4) . . . . ? C20 Ru1 N4 N3 -66.8(4) . . . . ? C19 Ru1 N4 N3 -58.8(7) . . . . ? C16 Ru1 N4 N3 -133.1(4) . . . . ? C18 Ru1 N4 N3 -167.9(5) . . . . ? C15 Ru1 N4 N3 -96.2(4) . . . . ? Cl1 Ru1 N4 N3 110.9(4) . . . . ? N2 N1 C2 C3 -2.7(6) . . . . ? Ru1 N1 C2 C3 -176.0(4) . . . . ? N2 N1 C2 C1 174.4(5) . . . . ? Ru1 N1 C2 C1 1.1(9) . . . . ? N1 C2 C3 C4 0.8(7) . . . . ? C1 C2 C3 C4 -176.2(6) . . . . ? C2 C3 C4 N2 1.5(7) . . . . ? C2 C3 C4 C5 -179.1(6) . . . . ? N1 N2 C4 C3 -3.3(6) . . . . ? C11 N2 C4 C3 -170.9(5) . . . . ? N1 N2 C4 C5 177.3(5) . . . . ? C11 N2 C4 C5 9.7(8) . . . . ? N4 N3 C7 C8 -0.5(6) . . . . ? C11 N3 C7 C8 177.7(5) . . . . ? N4 N3 C7 C6 179.1(5) . . . . ? C11 N3 C7 C6 -2.7(8) . . . . ? N3 C7 C8 C9 1.5(6) . . . . ? C6 C7 C8 C9 -178.1(6) . . . . ? N3 N4 C9 C8 1.7(6) . . . . ? Ru1 N4 C9 C8 179.5(4) . . . . ? N3 N4 C9 C10 -176.9(5) . . . . ? Ru1 N4 C9 C10 0.9(8) . . . . ? C7 C8 C9 N4 -2.1(6) . . . . ? C7 C8 C9 C10 176.5(6) . . . . ? C4 N2 C11 N3 -138.4(5) . . . . ? N1 N2 C11 N3 55.5(6) . . . . ? C4 N2 C11 C12 91.1(6) . . . . ? N1 N2 C11 C12 -75.0(6) . . . . ? N4 N3 C11 N2 -49.1(6) . . . . ? C7 N3 C11 N2 133.0(5) . . . . ? N4 N3 C11 C12 81.3(6) . . . . ? C7 N3 C11 C12 -96.6(6) . . . . ? C12 N5 C12 C13 0.8(4) 2_655 . . . ? C12 N5 C12 C11 173.5(5) 2_655 . . . ? N2 C11 C12 N5 179.2(4) . . . . ? N3 C11 C12 N5 50.0(6) . . . . ? N2 C11 C12 C13 -7.9(7) . . . . ? N3 C11 C12 C13 -137.1(5) . . . . ? N5 C12 C13 C14 -1.5(7) . . . . ? C11 C12 C13 C14 -173.7(4) . . . . ? C12 C13 C14 C13 0.7(3) . . . 2_655 ? N1 Ru1 C15 C16 179.7(4) . . . . ? N4 Ru1 C15 C16 -93.6(4) . . . . ? C17 Ru1 C15 C16 28.2(4) . . . . ? C20 Ru1 C15 C16 131.3(6) . . . . ? C19 Ru1 C15 C16 101.6(5) . . . . ? C18 Ru1 C15 C16 65.6(4) . . . . ? Cl1 Ru1 C15 C16 -6.9(7) . . . . ? N1 Ru1 C15 C20 48.3(4) . . . . ? N4 Ru1 C15 C20 135.0(3) . . . . ? C17 Ru1 C15 C20 -103.1(4) . . . . ? C19 Ru1 C15 C20 -29.8(4) . . . . ? C16 Ru1 C15 C20 -131.3(6) . . . . ? C18 Ru1 C15 C20 -65.7(4) . . . . ? Cl1 Ru1 C15 C20 -138.3(4) . . . . ? N1 Ru1 C15 C22 -64.2(8) . . . . ? N4 Ru1 C15 C22 22.5(7) . . . . ? C17 Ru1 C15 C22 144.3(8) . . . . ? C20 Ru1 C15 C22 -112.6(8) . . . . ? C19 Ru1 C15 C22 -142.3(8) . . . . ? C16 Ru1 C15 C22 116.1(9) . . . . ? C18 Ru1 C15 C22 -178.3(8) . . . . ? Cl1 Ru1 C15 C22 109.2(7) . . . . ? C20 C15 C16 C17 -0.9(9) . . . . ? C22 C15 C16 C17 172.6(6) . . . . ? Ru1 C15 C16 C17 -53.6(5) . . . . ? C20 C15 C16 Ru1 52.6(5) . . . . ? C22 C15 C16 Ru1 -133.9(6) . . . . ? N1 Ru1 C16 C17 132.7(6) . . . . ? N4 Ru1 C16 C17 -136.7(4) . . . . ? C20 Ru1 C16 C17 103.7(5) . . . . ? C19 Ru1 C16 C17 66.3(5) . . . . ? C18 Ru1 C16 C17 30.2(4) . . . . ? C15 Ru1 C16 C17 133.5(7) . . . . ? Cl1 Ru1 C16 C17 -50.1(5) . . . . ? N1 Ru1 C16 C15 -0.8(9) . . . . ? N4 Ru1 C16 C15 89.8(4) . . . . ? C17 Ru1 C16 C15 -133.5(7) . . . . ? C20 Ru1 C16 C15 -29.7(4) . . . . ? C19 Ru1 C16 C15 -67.1(4) . . . . ? C18 Ru1 C16 C15 -103.3(5) . . . . ? Cl1 Ru1 C16 C15 176.5(3) . . . . ? C15 C16 C17 C18 -2.6(10) . . . . ? Ru1 C16 C17 C18 -57.2(5) . . . . ? C15 C16 C17 Ru1 54.6(5) . . . . ? N1 Ru1 C17 C16 -146.4(5) . . . . ? N4 Ru1 C17 C16 52.7(5) . . . . ? C20 Ru1 C17 C16 -65.1(4) . . . . ? C19 Ru1 C17 C16 -102.2(5) . . . . ? C18 Ru1 C17 C16 -131.0(6) . . . . ? C15 Ru1 C17 C16 -28.2(4) . . . . ? Cl1 Ru1 C17 C16 136.6(4) . . . . ? N1 Ru1 C17 C18 -15.4(7) . . . . ? N4 Ru1 C17 C18 -176.3(3) . . . . ? C20 Ru1 C17 C18 65.8(4) . . . . ? C19 Ru1 C17 C18 28.7(4) . . . . ? C16 Ru1 C17 C18 131.0(6) . . . . ? C15 Ru1 C17 C18 102.8(4) . . . . ? Cl1 Ru1 C17 C18 -92.4(4) . . . . ? C16 C17 C18 C19 4.1(9) . . . . ? Ru1 C17 C18 C19 -52.8(5) . . . . ? C16 C17 C18 C21 -176.1(6) . . . . ? Ru1 C17 C18 C21 127.0(6) . . . . ? C16 C17 C18 Ru1 56.9(5) . . . . ? N1 Ru1 C18 C19 -55.9(4) . . . . ? N4 Ru1 C18 C19 140.5(5) . . . . ? C17 Ru1 C18 C19 131.8(6) . . . . ? C20 Ru1 C18 C19 29.1(4) . . . . ? C16 Ru1 C18 C19 102.3(4) . . . . ? C15 Ru1 C18 C19 66.0(4) . . . . ? Cl1 Ru1 C18 C19 -139.7(4) . . . . ? N1 Ru1 C18 C17 172.3(4) . . . . ? N4 Ru1 C18 C17 8.7(8) . . . . ? C20 Ru1 C18 C17 -102.7(4) . . . . ? C19 Ru1 C18 C17 -131.8(6) . . . . ? C16 Ru1 C18 C17 -29.4(4) . . . . ? C15 Ru1 C18 C17 -65.8(4) . . . . ? Cl1 Ru1 C18 C17 88.5(4) . . . . ? N1 Ru1 C18 C21 61.7(9) . . . . ? N4 Ru1 C18 C21 -101.9(9) . . . . ? C17 Ru1 C18 C21 -110.6(10) . . . . ? C20 Ru1 C18 C21 146.6(9) . . . . ? C19 Ru1 C18 C21 117.6(10) . . . . ? C16 Ru1 C18 C21 -140.1(9) . . . . ? C15 Ru1 C18 C21 -176.4(9) . . . . ? Cl1 Ru1 C18 C21 -22.1(9) . . . . ? C17 C18 C19 C20 -2.1(9) . . . . ? C21 C18 C19 C20 178.1(6) . . . . ? Ru1 C18 C19 C20 -54.2(5) . . . . ? C17 C18 C19 Ru1 52.2(5) . . . . ? C21 C18 C19 Ru1 -127.7(6) . . . . ? N1 Ru1 C19 C18 131.8(4) . . . . ? N4 Ru1 C19 C18 -144.2(5) . . . . ? C17 Ru1 C19 C18 -29.8(4) . . . . ? C20 Ru1 C19 C18 -132.8(6) . . . . ? C16 Ru1 C19 C18 -66.4(4) . . . . ? C15 Ru1 C19 C18 -103.1(4) . . . . ? Cl1 Ru1 C19 C18 47.4(4) . . . . ? N1 Ru1 C19 C20 -95.4(4) . . . . ? N4 Ru1 C19 C20 -11.4(8) . . . . ? C17 Ru1 C19 C20 103.0(4) . . . . ? C16 Ru1 C19 C20 66.4(4) . . . . ? C18 Ru1 C19 C20 132.8(6) . . . . ? C15 Ru1 C19 C20 29.6(4) . . . . ? Cl1 Ru1 C19 C20 -179.8(3) . . . . ? C18 C19 C20 C15 -1.4(9) . . . . ? Ru1 C19 C20 C15 -56.6(5) . . . . ? C18 C19 C20 Ru1 55.2(5) . . . . ? C16 C15 C20 C19 2.9(8) . . . . ? C22 C15 C20 C19 -170.7(5) . . . . ? Ru1 C15 C20 C19 55.9(5) . . . . ? C16 C15 C20 Ru1 -53.0(5) . . . . ? C22 C15 C20 Ru1 133.4(5) . . . . ? N1 Ru1 C20 C19 87.6(4) . . . . ? N4 Ru1 C20 C19 174.8(4) . . . . ? C17 Ru1 C20 C19 -65.6(5) . . . . ? C16 Ru1 C20 C19 -101.9(5) . . . . ? C18 Ru1 C20 C19 -28.2(4) . . . . ? C15 Ru1 C20 C19 -131.2(6) . . . . ? Cl1 Ru1 C20 C19 0.5(7) . . . . ? N1 Ru1 C20 C15 -141.1(3) . . . . ? N4 Ru1 C20 C15 -54.0(4) . . . . ? C17 Ru1 C20 C15 65.6(4) . . . . ? C19 Ru1 C20 C15 131.2(6) . . . . ? C16 Ru1 C20 C15 29.3(3) . . . . ? C18 Ru1 C20 C15 103.0(4) . . . . ? Cl1 Ru1 C20 C15 131.7(4) . . . . ? C16 C15 C22 C23 37.8(8) . . . . ? C20 C15 C22 C23 -148.9(6) . . . . ? Ru1 C15 C22 C23 -57.2(9) . . . . ? C16 C15 C22 C24 -82.9(8) . . . . ? C20 C15 C22 C24 90.5(7) . . . . ? Ru1 C15 C22 C24 -177.9(6) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.991 _refine_diff_density_min -1.004 _refine_diff_density_rms 0.122 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 -0.050 0.250 208 40 ' ' 2 0.500 0.050 0.750 208 40 ' ' 3 1.000 0.450 0.250 208 40 ' ' 4 1.000 0.550 0.750 208 40 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 936838' ####################################################################### # # 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_gkl029 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C47 H73 Cl4 N9 O24 Ru2' _chemical_formula_weight 1492.08 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 Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.2372(3) _cell_length_b 15.7022(3) _cell_length_c 18.9830(4) _cell_angle_alpha 68.920(2) _cell_angle_beta 85.483(2) _cell_angle_gamma 86.922(2) _cell_volume 3114.51(12) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 11067 _cell_measurement_theta_min 2.9557 _cell_measurement_theta_max 30.4404 _exptl_crystal_description BLOCK _exptl_crystal_colour BLACK _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.591 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1532 _exptl_absorpt_coefficient_mu 0.741 _exptl_absorpt_correction_T_min 0.7921 _exptl_absorpt_correction_T_max 0.8600 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Micro-Focus (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION SUPER NOVA' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27257 _diffrn_reflns_av_R_equivalents 0.0197 _diffrn_reflns_av_sigmaI/netI 0.0237 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10985 _reflns_number_gt 10104 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _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^)+(0.0527P)^2^+9.6343P] 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 RIDING _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10985 _refine_ls_number_parameters 837 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0433 _refine_ls_R_factor_gt 0.0401 _refine_ls_wR_factor_ref 0.1080 _refine_ls_wR_factor_gt 0.1052 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _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 0.75038(2) 0.705640(17) 0.397590(14) 0.01393(8) Uani 1 1 d . . . Ru2 Ru 0.74448(2) 1.301762(17) 0.114446(14) 0.01631(8) Uani 1 1 d . . . O1 O 0.8546(2) 0.59610(16) 0.38216(14) 0.0218(5) Uani 1 1 d D . . O2 O 0.6446(2) 1.36339(17) 0.01655(14) 0.0236(5) Uani 1 1 d D . . N1 N 0.9223(2) 0.75050(18) 0.40366(15) 0.0167(6) Uani 1 1 d . . . N2 N 0.9761(2) 0.82528(18) 0.35049(16) 0.0172(6) Uani 1 1 d . . . N3 N 0.8655(2) 0.83533(18) 0.24512(15) 0.0166(6) Uani 1 1 d . . . N4 N 0.7821(2) 0.76879(18) 0.27861(15) 0.0166(6) Uani 1 1 d . . . N5 N 0.7570(2) 0.99826(17) 0.24787(15) 0.0169(6) Uani 1 1 d . . . N6 N 0.5717(2) 1.27005(18) 0.16687(16) 0.0185(6) Uani 1 1 d . . . N7 N 0.5290(2) 1.18339(19) 0.19935(16) 0.0201(6) Uani 1 1 d . . . N8 N 0.6486(3) 1.11889(19) 0.12020(16) 0.0195(6) Uani 1 1 d . . . N9 N 0.7346(3) 1.18320(19) 0.08699(16) 0.0192(6) Uani 1 1 d . . . C1 C 0.9833(3) 0.6268(3) 0.5207(2) 0.0280(8) Uani 1 1 d . . . H1A H 0.9316 0.6414 0.5591 0.042 Uiso 1 1 calc R . . H1B H 1.0596 0.6008 0.5417 0.042 Uiso 1 1 calc R . . H1C H 0.9443 0.5824 0.5053 0.042 Uiso 1 1 calc R . . C2 C 1.0050(3) 0.7115(2) 0.4536(2) 0.0217(7) Uani 1 1 d . . . C3 C 1.1086(3) 0.7622(3) 0.4332(2) 0.0286(8) Uani 1 1 d . . . H3 H 1.1796 0.7493 0.4596 0.034 Uiso 1 1 calc R . . C4 C 1.0884(3) 0.8337(2) 0.3682(2) 0.0243(8) Uani 1 1 d . . . C5 C 1.1652(4) 0.9118(3) 0.3220(3) 0.0346(9) Uani 1 1 d . . . H5A H 1.1866 0.9075 0.2723 0.052 Uiso 1 1 calc R . . H5B H 1.2380 0.9096 0.3479 0.052 Uiso 1 1 calc R . . H5C H 1.1213 0.9695 0.3155 0.052 Uiso 1 1 calc R . . C6 C 0.9152(3) 0.8853(2) 0.28577(18) 0.0185(7) Uani 1 1 d . . . H6 H 0.9788 0.9233 0.2504 0.022 Uiso 1 1 calc R . . C7 C 0.9546(4) 0.9314(2) 0.1179(2) 0.0269(8) Uani 1 1 d . . . H7A H 0.9283 0.9900 0.1221 0.040 Uiso 1 1 calc R . . H7B H 0.9505 0.9350 0.0655 0.040 Uiso 1 1 calc R . . H7C H 1.0371 0.9173 0.1327 0.040 Uiso 1 1 calc R . . C8 C 0.8755(3) 0.8579(2) 0.16888(19) 0.0199(7) Uani 1 1 d . . . C9 C 0.8005(3) 0.8032(2) 0.1528(2) 0.0234(7) Uani 1 1 d . . . H9 H 0.7884 0.8026 0.1040 0.028 Uiso 1 1 calc R . . C10 C 0.7444(3) 0.7481(2) 0.22131(19) 0.0203(7) Uani 1 1 d . . . C11 C 0.6558(3) 0.6763(3) 0.2313(2) 0.0288(8) Uani 1 1 d . . . H11A H 0.6697 0.6242 0.2778 0.043 Uiso 1 1 calc R . . H11B H 0.6650 0.6561 0.1879 0.043 Uiso 1 1 calc R . . H11C H 0.5748 0.7014 0.2348 0.043 Uiso 1 1 calc R . . C12 C 0.8270(3) 0.9531(2) 0.30411(18) 0.0174(7) Uani 1 1 d . . . C13 C 0.8287(3) 0.9714(2) 0.37035(19) 0.0214(7) Uani 1 1 d . . . H13 H 0.8806 0.9381 0.4087 0.026 Uiso 1 1 calc R . . C14 C 0.7523(3) 1.0399(2) 0.3787(2) 0.0242(8) Uani 1 1 d . . . H14 H 0.7505 1.0540 0.4235 0.029 Uiso 1 1 calc R . . C15 C 0.6784(3) 1.0877(2) 0.3212(2) 0.0217(7) Uani 1 1 d . . . H15 H 0.6252 1.1349 0.3257 0.026 Uiso 1 1 calc R . . C16 C 0.6844(3) 1.0645(2) 0.25710(19) 0.0182(7) Uani 1 1 d . . . C17 C 0.5965(3) 1.1039(2) 0.19512(19) 0.0183(7) Uani 1 1 d . . . H17 H 0.5363 1.0556 0.2049 0.022 Uiso 1 1 calc R . . C18 C 0.8753(3) 1.2211(3) -0.0281(2) 0.0297(8) Uani 1 1 d . . . H18A H 0.8630 1.2854 -0.0338 0.045 Uiso 1 1 calc R . . H18B H 0.8711 1.2147 -0.0773 0.045 Uiso 1 1 calc R . . H18C H 0.9540 1.1994 -0.0087 0.045 Uiso 1 1 calc R . . C19 C 0.7810(3) 1.1658(2) 0.0260(2) 0.0230(7) Uani 1 1 d . . . C20 C 0.7269(4) 1.0897(3) 0.0216(2) 0.0273(8) Uani 1 1 d . . . H20 H 0.7440 1.0635 -0.0161 0.033 Uiso 1 1 calc R . . C21 C 0.6448(3) 1.0600(2) 0.0821(2) 0.0243(8) Uani 1 1 d . . . C22 C 0.5645(4) 0.9806(3) 0.1070(2) 0.0320(9) Uani 1 1 d . . . H22A H 0.5886 0.9364 0.1555 0.048 Uiso 1 1 calc R . . H22B H 0.5701 0.9516 0.0690 0.048 Uiso 1 1 calc R . . H22C H 0.4820 1.0017 0.1131 0.048 Uiso 1 1 calc R . . C23 C 0.3504(4) 1.0987(3) 0.2731(3) 0.0362(10) Uani 1 1 d . . . H23A H 0.3412 1.0665 0.2382 0.054 Uiso 1 1 calc R . . H23B H 0.2714 1.1143 0.2915 0.054 Uiso 1 1 calc R . . H23C H 0.3945 1.0592 0.3160 0.054 Uiso 1 1 calc R . . C24 C 0.4173(3) 1.1837(3) 0.2328(2) 0.0258(8) Uani 1 1 d . . . C25 C 0.3872(3) 1.2732(3) 0.2208(2) 0.0294(8) Uani 1 1 d . . . H25 H 0.3145 1.2958 0.2374 0.035 Uiso 1 1 calc R . . C26 C 0.4834(3) 1.3247(2) 0.1798(2) 0.0240(7) Uani 1 1 d . . . C27 C 0.4910(4) 1.4264(3) 0.1511(3) 0.0336(9) Uani 1 1 d . . . H27A H 0.5238 1.4451 0.1895 0.050 Uiso 1 1 calc R . . H27B H 0.4111 1.4541 0.1405 0.050 Uiso 1 1 calc R . . H27C H 0.5432 1.4466 0.1046 0.050 Uiso 1 1 calc R . . C28 C 0.9684(3) 1.1602(3) 0.2052(2) 0.0326(9) Uani 1 1 d . . . H28A H 1.0520 1.1653 0.2141 0.049 Uiso 1 1 calc R . . H28B H 0.9647 1.1293 0.1689 0.049 Uiso 1 1 calc R . . H28C H 0.9256 1.1249 0.2530 0.049 Uiso 1 1 calc R . . C29 C 0.9120(3) 1.2534(2) 0.1741(2) 0.0239(7) Uani 1 1 d . . . C30 C 0.8301(3) 1.2878(3) 0.2178(2) 0.0257(8) Uani 1 1 d . . . H30 H 0.8065 1.2501 0.2681 0.031 Uiso 1 1 calc R . . C31 C 0.7823(3) 1.3781(3) 0.1876(2) 0.0250(8) Uani 1 1 d . . . H31 H 0.7291 1.4003 0.2189 0.030 Uiso 1 1 calc R . . C32 C 0.8113(3) 1.4357(2) 0.1129(2) 0.0232(7) Uani 1 1 d . . . C33 C 0.8894(3) 1.3979(2) 0.0677(2) 0.0227(7) Uani 1 1 d . . . H33 H 0.9066 1.4333 0.0159 0.027 Uiso 1 1 calc R . . C34 C 0.9411(3) 1.3102(2) 0.0978(2) 0.0237(7) Uani 1 1 d . . . H34 H 0.9960 1.2884 0.0670 0.028 Uiso 1 1 calc R . . C35 C 0.7701(4) 1.5350(2) 0.0840(2) 0.0297(8) Uani 1 1 d . . . H35 H 0.6954 1.5411 0.1144 0.036 Uiso 1 1 calc R . . C36 C 0.8674(4) 1.5900(3) 0.0999(3) 0.0383(10) Uani 1 1 d . . . H36A H 0.8760 1.5694 0.1545 0.057 Uiso 1 1 calc R . . H36B H 0.8447 1.6550 0.0809 0.057 Uiso 1 1 calc R . . H36C H 0.9435 1.5804 0.0744 0.057 Uiso 1 1 calc R . . C37 C 0.7433(4) 1.5735(3) 0.0004(3) 0.0411(10) Uani 1 1 d . . . H37A H 0.8161 1.5704 -0.0307 0.062 Uiso 1 1 calc R . . H37B H 0.7151 1.6372 -0.0132 0.062 Uiso 1 1 calc R . . H37C H 0.6815 1.5375 -0.0085 0.062 Uiso 1 1 calc R . . C38 C 0.5276(3) 0.8641(3) 0.3366(2) 0.0321(9) Uani 1 1 d . . . H38A H 0.5554 0.9193 0.3421 0.048 Uiso 1 1 calc R . . H38B H 0.4401 0.8638 0.3420 0.048 Uiso 1 1 calc R . . H38C H 0.5548 0.8632 0.2865 0.048 Uiso 1 1 calc R . . C39 C 0.5772(3) 0.7815(2) 0.3965(2) 0.0218(7) Uani 1 1 d . . . C40 C 0.5560(3) 0.6932(2) 0.39671(19) 0.0199(7) Uani 1 1 d . . . H40 H 0.5102 0.6868 0.3590 0.024 Uiso 1 1 calc R . . C41 C 0.6020(3) 0.6154(2) 0.45218(18) 0.0186(7) Uani 1 1 d . . . H41 H 0.5911 0.5570 0.4495 0.022 Uiso 1 1 calc R . . C42 C 0.6650(3) 0.6215(2) 0.51268(18) 0.0184(7) Uani 1 1 d . . . C43 C 0.6883(3) 0.7093(2) 0.51019(19) 0.0205(7) Uani 1 1 d . . . H43 H 0.7335 0.7158 0.5481 0.025 Uiso 1 1 calc R . . C44 C 0.6459(3) 0.7893(2) 0.4523(2) 0.0214(7) Uani 1 1 d . . . H44 H 0.6643 0.8480 0.4516 0.026 Uiso 1 1 calc R . . C45 C 0.6973(3) 0.5383(2) 0.57972(19) 0.0240(8) Uani 1 1 d . . . H45 H 0.7686 0.5529 0.6013 0.029 Uiso 1 1 calc R . . C46 C 0.7282(4) 0.4530(3) 0.5608(2) 0.0337(9) Uani 1 1 d . . . H46A H 0.6578 0.4349 0.5427 0.051 Uiso 1 1 calc R . . H46B H 0.7532 0.4034 0.6062 0.051 Uiso 1 1 calc R . . H46C H 0.7933 0.4660 0.5212 0.051 Uiso 1 1 calc R . . C47 C 0.5921(4) 0.5224(3) 0.6397(2) 0.0308(9) Uani 1 1 d . . . H47A H 0.5772 0.5773 0.6526 0.046 Uiso 1 1 calc R . . H47B H 0.6116 0.4706 0.6852 0.046 Uiso 1 1 calc R . . H47C H 0.5205 0.5093 0.6195 0.046 Uiso 1 1 calc R . . Cl1 Cl 0.30079(8) 0.74949(6) 0.20761(5) 0.0296(2) Uani 1 1 d . . . Cl2 Cl 0.08287(8) 0.38859(7) 0.27200(5) 0.0317(2) Uani 1 1 d . . . Cl3 Cl 0.23812(8) 0.12092(6) 0.07573(5) 0.02709(19) Uani 1 1 d . . . Cl4 Cl 0.35889(9) 0.76081(7) 0.56292(5) 0.0312(2) Uani 1 1 d . . . O101 O 0.3692(4) 0.8056(3) 0.1434(2) 0.0601(10) Uani 1 1 d . . . O102 O 0.3509(3) 0.7436(3) 0.27561(18) 0.0499(9) Uani 1 1 d . . . O103 O 0.2987(4) 0.6590(2) 0.2053(2) 0.0603(10) Uani 1 1 d . . . O104 O 0.1794(3) 0.7849(2) 0.20713(18) 0.0427(7) Uani 1 1 d . . . O105 O 0.1454(4) 0.4609(3) 0.2808(2) 0.0649(11) Uani 1 1 d . . . O106 O 0.1259(6) 0.3057(3) 0.3221(3) 0.105(2) Uani 1 1 d . . . O107 O -0.0393(3) 0.4026(4) 0.2886(2) 0.0796(15) Uani 1 1 d . . . O108 O 0.1028(3) 0.3935(2) 0.19475(17) 0.0431(7) Uani 1 1 d . . . O109 O 0.2864(14) 0.1783(6) 0.0990(4) 0.305(9) Uani 1 1 d . . . O110 O 0.1437(6) 0.1623(8) 0.0429(3) 0.249(7) Uani 1 1 d . . . O111 O 0.7546(3) 0.46210(19) 0.35442(18) 0.0375(7) Uani 1 1 d D . . O112 O 0.3187(7) 0.1118(6) 0.0208(3) 0.169(4) Uani 1 1 d . . . O113 O 0.2186(5) 0.0433(3) 0.1399(3) 0.102(2) Uani 1 1 d . . . O114 O 0.3619(3) 0.8439(2) 0.4986(2) 0.0553(9) Uani 1 1 d . . . O115 O 0.3726(3) 0.6847(2) 0.53712(16) 0.0367(7) Uani 1 1 d . . . O116 O 0.2463(3) 0.7560(2) 0.60460(19) 0.0498(9) Uani 1 1 d . . . O117 O 0.4544(3) 0.7588(3) 0.6086(2) 0.0608(10) Uani 1 1 d . . . O222 O 1.0218(4) 0.6333(3) 0.2724(3) 0.0671(12) Uani 1 1 d D . . O333 O 0.5020(3) 1.2703(2) -0.03356(18) 0.0390(7) Uani 1 1 d D . . O444 O 0.7788(3) 1.4361(2) -0.11265(16) 0.0394(7) Uani 1 1 d D . . O555 O 0.5787(5) 0.9338(4) 0.5488(3) 0.0970(16) Uani 1 1 d . . . O666 O 0.1729(6) 0.1160(5) 0.4357(4) 0.126(2) Uani 1 1 d . . . H311 H 0.924(4) 0.618(4) 0.339(2) 0.059(16) Uiso 1 1 d D . . H212 H 0.583(4) 1.321(3) 0.005(3) 0.078(19) Uiso 1 1 d D . . H215 H 0.753(6) 1.399(4) -0.146(3) 0.08(2) Uiso 1 1 d D . . H314 H 0.826(4) 0.430(4) 0.331(4) 0.10(2) Uiso 1 1 d D . . H312 H 0.810(5) 0.543(3) 0.372(4) 0.09(2) Uiso 1 1 d D . . H211 H 0.703(5) 1.398(4) -0.032(3) 0.10(2) Uiso 1 1 d D . . H213 H 0.424(5) 1.236(5) -0.004(4) 0.14(3) Uiso 1 1 d D . . H313 H 0.718(7) 0.403(3) 0.399(3) 0.11(3) Uiso 1 1 d D . . H216 H 0.800(5) 1.503(2) -0.151(3) 0.077(19) Uiso 1 1 d D . . H214 H 0.556(5) 1.242(4) -0.069(3) 0.10(2) Uiso 1 1 d D . . H316 H 1.085(6) 0.688(4) 0.248(4) 0.12(3) Uiso 1 1 d D . . H315 H 1.076(5) 0.598(4) 0.318(3) 0.08(2) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01243(14) 0.01440(14) 0.01419(14) -0.00410(10) -0.00100(10) -0.00082(10) Ru2 0.01496(14) 0.01639(14) 0.01670(14) -0.00490(11) -0.00038(10) -0.00084(10) O1 0.0224(13) 0.0186(12) 0.0242(13) -0.0082(10) 0.0022(10) 0.0007(10) O2 0.0247(13) 0.0222(13) 0.0211(12) -0.0040(10) -0.0052(10) 0.0018(10) N1 0.0161(14) 0.0166(13) 0.0156(13) -0.0035(11) -0.0014(11) -0.0013(11) N2 0.0127(13) 0.0166(13) 0.0204(14) -0.0036(11) -0.0028(11) -0.0011(11) N3 0.0170(14) 0.0163(13) 0.0154(13) -0.0044(11) -0.0001(11) -0.0010(11) N4 0.0153(14) 0.0171(13) 0.0172(14) -0.0060(11) -0.0005(11) -0.0014(11) N5 0.0171(14) 0.0144(14) 0.0182(14) -0.0044(11) -0.0006(11) -0.0024(11) N6 0.0173(14) 0.0158(14) 0.0215(14) -0.0058(11) -0.0005(11) -0.0004(11) N7 0.0149(14) 0.0183(14) 0.0232(15) -0.0030(12) 0.0000(11) -0.0006(11) N8 0.0209(15) 0.0176(14) 0.0198(14) -0.0058(12) -0.0049(12) -0.0002(11) N9 0.0183(14) 0.0190(14) 0.0197(14) -0.0061(12) -0.0025(11) 0.0020(11) C1 0.0225(19) 0.030(2) 0.0241(19) 0.0003(16) -0.0070(15) 0.0015(15) C2 0.0174(17) 0.0245(18) 0.0219(17) -0.0064(14) -0.0050(14) 0.0023(14) C3 0.0172(18) 0.031(2) 0.035(2) -0.0069(17) -0.0113(15) -0.0014(15) C4 0.0165(17) 0.0236(18) 0.0307(19) -0.0064(15) -0.0027(14) -0.0034(14) C5 0.022(2) 0.028(2) 0.047(2) -0.0040(18) -0.0057(17) -0.0081(16) C6 0.0193(17) 0.0168(16) 0.0170(16) -0.0027(13) -0.0025(13) -0.0015(13) C7 0.033(2) 0.0227(18) 0.0204(18) -0.0035(15) 0.0034(15) -0.0002(15) C8 0.0231(18) 0.0186(16) 0.0163(16) -0.0052(13) -0.0003(13) 0.0059(14) C9 0.0292(19) 0.0247(18) 0.0165(16) -0.0078(14) -0.0023(14) 0.0026(15) C10 0.0208(17) 0.0225(17) 0.0191(17) -0.0089(14) -0.0045(13) 0.0021(14) C11 0.029(2) 0.036(2) 0.0268(19) -0.0172(17) -0.0033(16) -0.0058(16) C12 0.0168(16) 0.0148(15) 0.0187(16) -0.0033(13) -0.0013(13) -0.0035(13) C13 0.0268(19) 0.0168(16) 0.0200(17) -0.0051(14) -0.0046(14) -0.0009(14) C14 0.033(2) 0.0222(18) 0.0198(17) -0.0100(14) -0.0030(15) -0.0012(15) C15 0.0235(18) 0.0177(16) 0.0243(18) -0.0083(14) -0.0008(14) 0.0008(14) C16 0.0195(17) 0.0140(15) 0.0193(16) -0.0034(13) -0.0010(13) -0.0031(13) C17 0.0168(16) 0.0152(16) 0.0217(17) -0.0050(13) -0.0009(13) -0.0022(13) C18 0.029(2) 0.034(2) 0.0252(19) -0.0113(16) 0.0022(15) 0.0060(16) C19 0.0235(18) 0.0239(18) 0.0211(17) -0.0081(14) -0.0040(14) 0.0080(14) C20 0.035(2) 0.0259(19) 0.0250(19) -0.0134(16) -0.0084(16) 0.0073(16) C21 0.0296(19) 0.0196(17) 0.0251(18) -0.0084(15) -0.0125(15) 0.0048(15) C22 0.039(2) 0.0253(19) 0.036(2) -0.0139(17) -0.0113(18) -0.0011(17) C23 0.022(2) 0.035(2) 0.043(2) -0.0036(19) 0.0060(17) -0.0060(17) C24 0.0146(17) 0.031(2) 0.0274(19) -0.0056(16) 0.0003(14) -0.0017(15) C25 0.0155(17) 0.033(2) 0.037(2) -0.0107(17) 0.0031(15) 0.0043(15) C26 0.0187(17) 0.0245(18) 0.0287(19) -0.0099(15) -0.0022(14) 0.0039(14) C27 0.028(2) 0.0232(19) 0.049(2) -0.0138(18) 0.0010(18) 0.0045(16) C28 0.0220(19) 0.029(2) 0.038(2) -0.0013(17) -0.0055(16) -0.0009(16) C29 0.0168(17) 0.0262(18) 0.0269(19) -0.0056(15) -0.0059(14) -0.0064(14) C30 0.0263(19) 0.0302(19) 0.0212(18) -0.0083(15) -0.0040(15) -0.0106(15) C31 0.0250(19) 0.032(2) 0.0233(18) -0.0158(16) -0.0006(14) -0.0078(15) C32 0.0234(18) 0.0207(17) 0.0275(19) -0.0102(15) -0.0016(15) -0.0061(14) C33 0.0212(18) 0.0222(18) 0.0224(17) -0.0049(14) 0.0012(14) -0.0071(14) C34 0.0153(17) 0.0260(18) 0.0282(19) -0.0078(15) 0.0000(14) -0.0038(14) C35 0.032(2) 0.0208(18) 0.037(2) -0.0122(16) 0.0047(17) -0.0046(15) C36 0.043(3) 0.028(2) 0.048(3) -0.0190(19) 0.009(2) -0.0089(18) C37 0.055(3) 0.021(2) 0.045(3) -0.0081(18) -0.007(2) 0.0020(19) C38 0.0193(19) 0.0250(19) 0.039(2) 0.0038(17) -0.0010(16) 0.0040(15) C39 0.0121(16) 0.0238(18) 0.0234(18) -0.0026(14) 0.0055(13) 0.0009(13) C40 0.0112(15) 0.0273(18) 0.0183(16) -0.0046(14) 0.0000(13) -0.0025(13) C41 0.0159(16) 0.0198(17) 0.0185(16) -0.0050(13) 0.0019(13) -0.0037(13) C42 0.0149(16) 0.0217(17) 0.0164(16) -0.0048(13) 0.0020(13) -0.0007(13) C43 0.0185(17) 0.0265(18) 0.0186(17) -0.0110(14) 0.0018(13) -0.0024(14) C44 0.0184(17) 0.0215(17) 0.0258(18) -0.0117(15) 0.0065(14) -0.0020(13) C45 0.0230(18) 0.0263(19) 0.0175(17) -0.0010(14) -0.0024(14) -0.0031(14) C46 0.036(2) 0.0237(19) 0.031(2) 0.0009(16) 0.0024(17) 0.0047(16) C47 0.034(2) 0.033(2) 0.0186(18) -0.0016(16) 0.0039(16) -0.0009(17) Cl1 0.0290(5) 0.0317(5) 0.0256(4) -0.0059(4) -0.0090(4) -0.0001(4) Cl2 0.0254(5) 0.0404(5) 0.0320(5) -0.0171(4) 0.0039(4) -0.0023(4) Cl3 0.0301(5) 0.0242(4) 0.0258(4) -0.0075(4) -0.0034(4) 0.0018(4) Cl4 0.0328(5) 0.0326(5) 0.0345(5) -0.0208(4) 0.0053(4) -0.0036(4) O101 0.064(2) 0.057(2) 0.0413(19) 0.0015(17) 0.0106(17) -0.0047(18) O102 0.0390(18) 0.079(2) 0.0352(17) -0.0220(17) -0.0179(14) 0.0067(17) O103 0.065(2) 0.0398(19) 0.085(3) -0.0297(19) -0.031(2) 0.0110(17) O104 0.0316(16) 0.0463(18) 0.0514(19) -0.0171(15) -0.0161(14) 0.0065(14) O105 0.073(3) 0.087(3) 0.045(2) -0.030(2) -0.0088(18) -0.035(2) O106 0.162(5) 0.055(3) 0.059(3) 0.009(2) 0.038(3) 0.045(3) O107 0.0276(18) 0.168(5) 0.076(3) -0.086(3) 0.0032(18) 0.005(2) O108 0.0424(18) 0.059(2) 0.0376(17) -0.0293(15) 0.0097(14) -0.0144(15) O109 0.68(2) 0.152(7) 0.070(4) 0.027(4) -0.102(8) -0.258(12) O110 0.084(4) 0.428(14) 0.073(4) 0.079(6) 0.026(3) 0.141(7) O111 0.0335(16) 0.0284(15) 0.0549(19) -0.0205(14) -0.0007(14) -0.0007(12) O112 0.199(7) 0.204(7) 0.060(3) -0.019(4) 0.012(4) 0.143(6) O113 0.137(5) 0.068(3) 0.067(3) 0.031(2) -0.045(3) -0.057(3) O114 0.064(2) 0.0396(18) 0.054(2) -0.0102(16) 0.0156(18) -0.0046(16) O115 0.0407(17) 0.0391(16) 0.0397(16) -0.0272(14) 0.0083(13) -0.0043(13) O116 0.047(2) 0.056(2) 0.056(2) -0.0363(17) 0.0267(16) -0.0125(16) O117 0.056(2) 0.075(3) 0.075(3) -0.053(2) -0.0271(19) 0.0128(19) O222 0.053(2) 0.057(2) 0.087(3) -0.028(2) 0.040(2) -0.0117(19) O333 0.0296(16) 0.0474(18) 0.0431(17) -0.0187(15) -0.0029(13) -0.0082(13) O444 0.0464(18) 0.0371(16) 0.0278(15) -0.0052(13) 0.0071(13) 0.0005(14) O555 0.108(4) 0.103(4) 0.090(4) -0.045(3) 0.000(3) -0.024(3) O666 0.128(5) 0.139(6) 0.103(4) -0.033(4) 0.003(4) -0.014(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N1 2.117(3) . ? Ru1 O1 2.123(2) . ? Ru1 N4 2.124(3) . ? Ru1 C41 2.188(3) . ? Ru1 C44 2.193(3) . ? Ru1 C40 2.206(3) . ? Ru1 C43 2.216(3) . ? Ru1 C39 2.224(3) . ? Ru1 C42 2.273(3) . ? Ru2 N6 2.110(3) . ? Ru2 N9 2.116(3) . ? Ru2 O2 2.137(2) . ? Ru2 C30 2.188(4) . ? Ru2 C33 2.189(3) . ? Ru2 C34 2.211(3) . ? Ru2 C31 2.212(3) . ? Ru2 C29 2.229(3) . ? Ru2 C32 2.261(3) . ? O1 H311 1.06(2) . ? O1 H312 1.07(2) . ? O2 H212 1.08(2) . ? O2 H211 1.08(2) . ? N1 C2 1.341(4) . ? N1 N2 1.375(4) . ? N2 C4 1.356(4) . ? N2 C6 1.448(4) . ? N3 C8 1.357(4) . ? N3 N4 1.382(4) . ? N3 C6 1.439(4) . ? N4 C10 1.345(4) . ? N5 C12 1.337(4) . ? N5 C16 1.340(4) . ? N6 C26 1.342(4) . ? N6 N7 1.372(4) . ? N7 C24 1.362(5) . ? N7 C17 1.449(4) . ? N8 C21 1.367(5) . ? N8 N9 1.379(4) . ? N8 C17 1.437(4) . ? N9 C19 1.343(4) . ? C1 C2 1.489(5) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.394(5) . ? C3 C4 1.362(5) . ? C3 H3 0.9500 . ? C4 C5 1.497(5) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C12 1.528(5) . ? C6 H6 1.0000 . ? C7 C8 1.493(5) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C9 1.360(5) . ? C9 C10 1.399(5) . ? C9 H9 0.9500 . ? C10 C11 1.495(5) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C13 1.389(5) . ? C13 C14 1.386(5) . ? C13 H13 0.9500 . ? C14 C15 1.391(5) . ? C14 H14 0.9500 . ? C15 C16 1.386(5) . ? C15 H15 0.9500 . ? C16 C17 1.529(5) . ? C17 H17 1.0000 . ? C18 C19 1.489(5) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.401(5) . ? C20 C21 1.372(6) . ? C20 H20 0.9500 . ? C21 C22 1.490(5) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.489(5) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.367(5) . ? C25 C26 1.392(5) . ? C25 H25 0.9500 . ? C26 C27 1.496(5) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.493(5) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.404(5) . ? C29 C34 1.425(5) . ? C30 C31 1.418(5) . ? C30 H30 0.9500 . ? C31 C32 1.404(5) . ? C31 H31 0.9500 . ? C32 C33 1.432(5) . ? C32 C35 1.515(5) . ? C33 C34 1.400(5) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C37 1.530(6) . ? C35 C36 1.540(6) . ? C35 H35 1.0000 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C39 1.499(5) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C44 1.403(5) . ? C39 C40 1.417(5) . ? C40 C41 1.401(5) . ? C40 H40 0.9500 . ? C41 C42 1.430(5) . ? C41 H41 0.9500 . ? C42 C43 1.400(5) . ? C42 C45 1.512(5) . ? C43 C44 1.427(5) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C46 1.522(5) . ? C45 C47 1.541(5) . ? C45 H45 1.0000 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? Cl1 O101 1.416(3) . ? Cl1 O102 1.420(3) . ? Cl1 O103 1.439(3) . ? Cl1 O104 1.444(3) . ? Cl2 O106 1.395(4) . ? Cl2 O107 1.408(3) . ? Cl2 O105 1.433(4) . ? Cl2 O108 1.441(3) . ? Cl3 O110 1.295(5) . ? Cl3 O109 1.296(6) . ? Cl3 O112 1.369(5) . ? Cl3 O113 1.392(4) . ? Cl4 O117 1.425(4) . ? Cl4 O116 1.429(3) . ? Cl4 O114 1.430(3) . ? Cl4 O115 1.442(3) . ? O111 H314 1.07(2) . ? O111 H313 1.08(2) . ? O222 H316 1.08(2) . ? O222 H315 1.07(2) . ? O333 H213 1.06(2) . ? O333 H214 1.07(2) . ? O444 H215 1.06(2) . ? O444 H216 1.07(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ru1 O1 81.00(10) . . ? N1 Ru1 N4 85.27(10) . . ? O1 Ru1 N4 83.91(10) . . ? N1 Ru1 C41 148.84(11) . . ? O1 Ru1 C41 91.36(11) . . ? N4 Ru1 C41 124.14(12) . . ? N1 Ru1 C44 98.23(12) . . ? O1 Ru1 C44 161.15(11) . . ? N4 Ru1 C44 114.87(12) . . ? C41 Ru1 C44 79.54(13) . . ? N1 Ru1 C40 164.40(12) . . ? O1 Ru1 C40 114.59(12) . . ? N4 Ru1 C40 96.28(11) . . ? C41 Ru1 C40 37.19(13) . . ? C44 Ru1 C40 66.99(13) . . ? N1 Ru1 C43 92.67(12) . . ? O1 Ru1 C43 123.41(11) . . ? N4 Ru1 C43 152.01(12) . . ? C41 Ru1 C43 66.43(13) . . ? C44 Ru1 C43 37.76(13) . . ? C40 Ru1 C43 78.66(13) . . ? N1 Ru1 C39 127.26(12) . . ? O1 Ru1 C39 151.15(12) . . ? N4 Ru1 C39 92.12(11) . . ? C41 Ru1 C39 67.33(12) . . ? C44 Ru1 C39 37.05(14) . . ? C40 Ru1 C39 37.31(13) . . ? C43 Ru1 C39 67.06(13) . . ? N1 Ru1 C42 113.03(11) . . ? O1 Ru1 C42 95.65(11) . . ? N4 Ru1 C42 161.46(12) . . ? C41 Ru1 C42 37.33(12) . . ? C44 Ru1 C42 67.15(12) . . ? C40 Ru1 C42 66.97(12) . . ? C43 Ru1 C42 36.32(12) . . ? C39 Ru1 C42 79.31(12) . . ? N6 Ru2 N9 85.91(11) . . ? N6 Ru2 O2 81.68(10) . . ? N9 Ru2 O2 83.36(10) . . ? N6 Ru2 C30 95.77(12) . . ? N9 Ru2 C30 117.57(13) . . ? O2 Ru2 C30 158.80(12) . . ? N6 Ru2 C33 150.91(12) . . ? N9 Ru2 C33 121.89(12) . . ? O2 Ru2 C33 92.48(12) . . ? C30 Ru2 C33 79.51(14) . . ? N6 Ru2 C34 161.25(12) . . ? N9 Ru2 C34 95.51(12) . . ? O2 Ru2 C34 117.07(12) . . ? C30 Ru2 C34 66.97(14) . . ? C33 Ru2 C34 37.09(13) . . ? N6 Ru2 C31 92.15(12) . . ? N9 Ru2 C31 154.83(13) . . ? O2 Ru2 C31 121.23(12) . . ? C30 Ru2 C31 37.61(14) . . ? C33 Ru2 C31 66.54(13) . . ? C34 Ru2 C31 78.62(14) . . ? N6 Ru2 C29 123.86(12) . . ? N9 Ru2 C29 93.31(12) . . ? O2 Ru2 C29 154.06(12) . . ? C30 Ru2 C29 37.07(14) . . ? C33 Ru2 C29 67.45(13) . . ? C34 Ru2 C29 37.44(13) . . ? C31 Ru2 C29 67.07(14) . . ? N6 Ru2 C32 114.17(12) . . ? N9 Ru2 C32 159.33(12) . . ? O2 Ru2 C32 94.33(12) . . ? C30 Ru2 C32 67.38(13) . . ? C33 Ru2 C32 37.51(13) . . ? C34 Ru2 C32 67.19(13) . . ? C31 Ru2 C32 36.58(13) . . ? C29 Ru2 C32 79.79(13) . . ? Ru1 O1 H311 113(3) . . ? Ru1 O1 H312 118(4) . . ? H311 O1 H312 106(5) . . ? Ru2 O2 H212 117(3) . . ? Ru2 O2 H211 111(4) . . ? H212 O2 H211 112(5) . . ? C2 N1 N2 105.1(3) . . ? C2 N1 Ru1 129.7(2) . . ? N2 N1 Ru1 125.0(2) . . ? C4 N2 N1 111.2(3) . . ? C4 N2 C6 126.9(3) . . ? N1 N2 C6 122.0(3) . . ? C8 N3 N4 111.3(3) . . ? C8 N3 C6 125.2(3) . . ? N4 N3 C6 122.3(3) . . ? C10 N4 N3 104.9(3) . . ? C10 N4 Ru1 131.0(2) . . ? N3 N4 Ru1 123.4(2) . . ? C12 N5 C16 117.3(3) . . ? C26 N6 N7 105.0(3) . . ? C26 N6 Ru2 130.2(2) . . ? N7 N6 Ru2 124.7(2) . . ? C24 N7 N6 111.4(3) . . ? C24 N7 C17 126.2(3) . . ? N6 N7 C17 122.4(3) . . ? C21 N8 N9 111.0(3) . . ? C21 N8 C17 125.4(3) . . ? N9 N8 C17 121.6(3) . . ? C19 N9 N8 105.6(3) . . ? C19 N9 Ru2 129.8(2) . . ? N8 N9 Ru2 122.4(2) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 110.1(3) . . ? N1 C2 C1 122.6(3) . . ? C3 C2 C1 127.2(3) . . ? C4 C3 C2 106.9(3) . . ? C4 C3 H3 126.5 . . ? C2 C3 H3 126.5 . . ? N2 C4 C3 106.7(3) . . ? N2 C4 C5 122.4(3) . . ? C3 C4 C5 130.9(3) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N3 C6 N2 111.8(3) . . ? N3 C6 C12 113.8(3) . . ? N2 C6 C12 113.7(3) . . ? N3 C6 H6 105.5 . . ? N2 C6 H6 105.5 . . ? C12 C6 H6 105.5 . . ? C8 C7 H7A 109.5 . . ? C8 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C8 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N3 C8 C9 106.5(3) . . ? N3 C8 C7 122.9(3) . . ? C9 C8 C7 130.7(3) . . ? C8 C9 C10 107.4(3) . . ? C8 C9 H9 126.3 . . ? C10 C9 H9 126.3 . . ? N4 C10 C9 109.9(3) . . ? N4 C10 C11 123.9(3) . . ? C9 C10 C11 126.2(3) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N5 C12 C13 123.8(3) . . ? N5 C12 C6 113.7(3) . . ? C13 C12 C6 122.2(3) . . ? C14 C13 C12 117.9(3) . . ? C14 C13 H13 121.1 . . ? C12 C13 H13 121.1 . . ? C13 C14 C15 119.5(3) . . ? C13 C14 H14 120.3 . . ? C15 C14 H14 120.3 . . ? C16 C15 C14 118.1(3) . . ? C16 C15 H15 121.0 . . ? C14 C15 H15 121.0 . . ? N5 C16 C15 123.6(3) . . ? N5 C16 C17 113.7(3) . . ? C15 C16 C17 122.3(3) . . ? N8 C17 N7 111.9(3) . . ? N8 C17 C16 113.8(3) . . ? N7 C17 C16 113.7(3) . . ? N8 C17 H17 105.5 . . ? N7 C17 H17 105.5 . . ? C16 C17 H17 105.5 . . ? C19 C18 H18A 109.5 . . ? C19 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C19 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N9 C19 C20 109.9(3) . . ? N9 C19 C18 123.8(3) . . ? C20 C19 C18 126.3(3) . . ? C21 C20 C19 107.2(3) . . ? C21 C20 H20 126.4 . . ? C19 C20 H20 126.4 . . ? N8 C21 C20 106.3(3) . . ? N8 C21 C22 123.1(3) . . ? C20 C21 C22 130.6(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 H23A 109.5 . . ? C24 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C24 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N7 C24 C25 106.2(3) . . ? N7 C24 C23 122.7(3) . . ? C25 C24 C23 131.1(3) . . ? C24 C25 C26 107.0(3) . . ? C24 C25 H25 126.5 . . ? C26 C25 H25 126.5 . . ? N6 C26 C25 110.4(3) . . ? N6 C26 C27 122.8(3) . . ? C25 C26 C27 126.8(3) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 H28A 109.5 . . ? C29 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C29 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C34 118.2(3) . . ? C30 C29 C28 122.2(3) . . ? C34 C29 C28 119.7(3) . . ? C30 C29 Ru2 69.9(2) . . ? C34 C29 Ru2 70.6(2) . . ? C28 C29 Ru2 131.1(3) . . ? C29 C30 C31 120.7(3) . . ? C29 C30 Ru2 73.0(2) . . ? C31 C30 Ru2 72.1(2) . . ? C29 C30 H30 119.6 . . ? C31 C30 H30 119.6 . . ? Ru2 C30 H30 127.3 . . ? C32 C31 C30 122.0(3) . . ? C32 C31 Ru2 73.6(2) . . ? C30 C31 Ru2 70.3(2) . . ? C32 C31 H31 119.0 . . ? C30 C31 H31 119.0 . . ? Ru2 C31 H31 129.7 . . ? C31 C32 C33 116.7(3) . . ? C31 C32 C35 121.3(3) . . ? C33 C32 C35 121.9(3) . . ? C31 C32 Ru2 69.8(2) . . ? C33 C32 Ru2 68.52(19) . . ? C35 C32 Ru2 136.8(3) . . ? C34 C33 C32 121.8(3) . . ? C34 C33 Ru2 72.3(2) . . ? C32 C33 Ru2 74.0(2) . . ? C34 C33 H33 119.1 . . ? C32 C33 H33 119.1 . . ? Ru2 C33 H33 126.6 . . ? C33 C34 C29 120.5(3) . . ? C33 C34 Ru2 70.6(2) . . ? C29 C34 Ru2 71.9(2) . . ? C33 C34 H34 119.7 . . ? C29 C34 H34 119.7 . . ? Ru2 C34 H34 130.4 . . ? C32 C35 C37 114.8(3) . . ? C32 C35 C36 107.0(3) . . ? C37 C35 C36 110.8(3) . . ? C32 C35 H35 108.0 . . ? C37 C35 H35 108.0 . . ? C36 C35 H35 108.0 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C39 C38 H38A 109.5 . . ? C39 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C39 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C44 C39 C40 118.8(3) . . ? C44 C39 C38 121.4(3) . . ? C40 C39 C38 119.8(3) . . ? C44 C39 Ru1 70.28(19) . . ? C40 C39 Ru1 70.66(19) . . ? C38 C39 Ru1 130.4(2) . . ? C41 C40 C39 120.4(3) . . ? C41 C40 Ru1 70.72(19) . . ? C39 C40 Ru1 72.03(19) . . ? C41 C40 H40 119.8 . . ? C39 C40 H40 119.8 . . ? Ru1 C40 H40 130.0 . . ? C40 C41 C42 121.6(3) . . ? C40 C41 Ru1 72.09(19) . . ? C42 C41 Ru1 74.57(19) . . ? C40 C41 H41 119.2 . . ? C42 C41 H41 119.2 . . ? Ru1 C41 H41 126.0 . . ? C43 C42 C41 116.9(3) . . ? C43 C42 C45 120.7(3) . . ? C41 C42 C45 122.2(3) . . ? C43 C42 Ru1 69.60(19) . . ? C41 C42 Ru1 68.10(18) . . ? C45 C42 Ru1 137.5(2) . . ? C42 C43 C44 121.9(3) . . ? C42 C43 Ru1 74.08(19) . . ? C44 C43 Ru1 70.25(19) . . ? C42 C43 H43 119.1 . . ? C44 C43 H43 119.1 . . ? Ru1 C43 H43 129.1 . . ? C39 C44 C43 120.1(3) . . ? C39 C44 Ru1 72.68(19) . . ? C43 C44 Ru1 72.00(19) . . ? C39 C44 H44 119.9 . . ? C43 C44 H44 119.9 . . ? Ru1 C44 H44 127.4 . . ? C42 C45 C46 114.3(3) . . ? C42 C45 C47 107.2(3) . . ? C46 C45 C47 111.5(3) . . ? C42 C45 H45 107.9 . . ? C46 C45 H45 107.9 . . ? C47 C45 H45 107.9 . . ? 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 . . ? O101 Cl1 O102 111.2(2) . . ? O101 Cl1 O103 109.1(3) . . ? O102 Cl1 O103 108.4(2) . . ? O101 Cl1 O104 110.2(2) . . ? O102 Cl1 O104 109.6(2) . . ? O103 Cl1 O104 108.3(2) . . ? O106 Cl2 O107 111.2(3) . . ? O106 Cl2 O105 108.3(3) . . ? O107 Cl2 O105 107.2(3) . . ? O106 Cl2 O108 111.2(2) . . ? O107 Cl2 O108 110.2(2) . . ? O105 Cl2 O108 108.6(2) . . ? O110 Cl3 O109 105.9(9) . . ? O110 Cl3 O112 107.6(4) . . ? O109 Cl3 O112 104.1(8) . . ? O110 Cl3 O113 116.0(4) . . ? O109 Cl3 O113 105.4(3) . . ? O112 Cl3 O113 116.6(4) . . ? O117 Cl4 O116 110.8(2) . . ? O117 Cl4 O114 109.2(3) . . ? O116 Cl4 O114 109.1(2) . . ? O117 Cl4 O115 109.6(2) . . ? O116 Cl4 O115 109.21(19) . . ? O114 Cl4 O115 108.9(2) . . ? H314 O111 H313 101(5) . . ? H316 O222 H315 92(5) . . ? H213 O333 H214 119(6) . . ? H215 O444 H216 107(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 O1 Ru1 N1 C2 -62.5(3) . . . . ? N4 Ru1 N1 C2 -147.1(3) . . . . ? C41 Ru1 N1 C2 15.0(4) . . . . ? C44 Ru1 N1 C2 98.4(3) . . . . ? C40 Ru1 N1 C2 116.5(5) . . . . ? C43 Ru1 N1 C2 60.9(3) . . . . ? C39 Ru1 N1 C2 123.8(3) . . . . ? C42 Ru1 N1 C2 29.8(3) . . . . ? O1 Ru1 N1 N2 111.5(2) . . . . ? N4 Ru1 N1 N2 26.9(2) . . . . ? C41 Ru1 N1 N2 -170.9(2) . . . . ? C44 Ru1 N1 N2 -87.6(3) . . . . ? C40 Ru1 N1 N2 -69.5(5) . . . . ? C43 Ru1 N1 N2 -125.1(3) . . . . ? C39 Ru1 N1 N2 -62.1(3) . . . . ? C42 Ru1 N1 N2 -156.2(2) . . . . ? C2 N1 N2 C4 -1.6(4) . . . . ? Ru1 N1 N2 C4 -176.8(2) . . . . ? C2 N1 N2 C6 179.2(3) . . . . ? Ru1 N1 N2 C6 4.0(4) . . . . ? C8 N3 N4 C10 2.5(3) . . . . ? C6 N3 N4 C10 171.0(3) . . . . ? C8 N3 N4 Ru1 174.3(2) . . . . ? C6 N3 N4 Ru1 -17.2(4) . . . . ? N1 Ru1 N4 C10 149.0(3) . . . . ? O1 Ru1 N4 C10 67.6(3) . . . . ? C41 Ru1 N4 C10 -19.9(3) . . . . ? C44 Ru1 N4 C10 -114.1(3) . . . . ? C40 Ru1 N4 C10 -46.6(3) . . . . ? C43 Ru1 N4 C10 -124.2(3) . . . . ? C39 Ru1 N4 C10 -83.8(3) . . . . ? C42 Ru1 N4 C10 -22.0(5) . . . . ? N1 Ru1 N4 N3 -20.5(2) . . . . ? O1 Ru1 N4 N3 -101.9(2) . . . . ? C41 Ru1 N4 N3 170.6(2) . . . . ? C44 Ru1 N4 N3 76.4(3) . . . . ? C40 Ru1 N4 N3 144.0(2) . . . . ? C43 Ru1 N4 N3 66.3(4) . . . . ? C39 Ru1 N4 N3 106.8(2) . . . . ? C42 Ru1 N4 N3 168.5(3) . . . . ? N9 Ru2 N6 C26 -153.5(3) . . . . ? O2 Ru2 N6 C26 -69.7(3) . . . . ? C30 Ru2 N6 C26 89.1(3) . . . . ? C33 Ru2 N6 C26 10.4(5) . . . . ? C34 Ru2 N6 C26 111.4(4) . . . . ? C31 Ru2 N6 C26 51.6(3) . . . . ? C29 Ru2 N6 C26 115.2(3) . . . . ? C32 Ru2 N6 C26 21.4(3) . . . . ? N9 Ru2 N6 N7 30.1(3) . . . . ? O2 Ru2 N6 N7 114.0(3) . . . . ? C30 Ru2 N6 N7 -87.2(3) . . . . ? C33 Ru2 N6 N7 -166.0(3) . . . . ? C34 Ru2 N6 N7 -65.0(5) . . . . ? C31 Ru2 N6 N7 -124.8(3) . . . . ? C29 Ru2 N6 N7 -61.1(3) . . . . ? C32 Ru2 N6 N7 -155.0(2) . . . . ? C26 N6 N7 C24 -1.0(4) . . . . ? Ru2 N6 N7 C24 176.2(2) . . . . ? C26 N6 N7 C17 177.4(3) . . . . ? Ru2 N6 N7 C17 -5.5(4) . . . . ? C21 N8 N9 C19 2.4(4) . . . . ? C17 N8 N9 C19 167.1(3) . . . . ? C21 N8 N9 Ru2 167.0(2) . . . . ? C17 N8 N9 Ru2 -28.3(4) . . . . ? N6 Ru2 N9 C19 146.7(3) . . . . ? O2 Ru2 N9 C19 64.6(3) . . . . ? C30 Ru2 N9 C19 -118.9(3) . . . . ? C33 Ru2 N9 C19 -24.2(3) . . . . ? C34 Ru2 N9 C19 -52.1(3) . . . . ? C31 Ru2 N9 C19 -127.0(3) . . . . ? C29 Ru2 N9 C19 -89.6(3) . . . . ? C32 Ru2 N9 C19 -20.1(5) . . . . ? N6 Ru2 N9 N8 -13.8(2) . . . . ? O2 Ru2 N9 N8 -95.9(2) . . . . ? C30 Ru2 N9 N8 80.5(3) . . . . ? C33 Ru2 N9 N8 175.3(2) . . . . ? C34 Ru2 N9 N8 147.4(2) . . . . ? C31 Ru2 N9 N8 72.5(4) . . . . ? C29 Ru2 N9 N8 109.9(2) . . . . ? C32 Ru2 N9 N8 179.4(3) . . . . ? N2 N1 C2 C3 1.4(4) . . . . ? Ru1 N1 C2 C3 176.3(2) . . . . ? N2 N1 C2 C1 -179.3(3) . . . . ? Ru1 N1 C2 C1 -4.3(5) . . . . ? N1 C2 C3 C4 -0.7(4) . . . . ? C1 C2 C3 C4 180.0(4) . . . . ? N1 N2 C4 C3 1.2(4) . . . . ? C6 N2 C4 C3 -179.7(3) . . . . ? N1 N2 C4 C5 -176.9(3) . . . . ? C6 N2 C4 C5 2.2(6) . . . . ? C2 C3 C4 N2 -0.3(4) . . . . ? C2 C3 C4 C5 177.6(4) . . . . ? C8 N3 C6 N2 -133.6(3) . . . . ? N4 N3 C6 N2 59.6(4) . . . . ? C8 N3 C6 C12 95.9(4) . . . . ? N4 N3 C6 C12 -70.9(4) . . . . ? C4 N2 C6 N3 129.1(3) . . . . ? N1 N2 C6 N3 -51.9(4) . . . . ? C4 N2 C6 C12 -100.4(4) . . . . ? N1 N2 C6 C12 78.7(4) . . . . ? N4 N3 C8 C9 -2.0(4) . . . . ? C6 N3 C8 C9 -170.1(3) . . . . ? N4 N3 C8 C7 176.8(3) . . . . ? C6 N3 C8 C7 8.8(5) . . . . ? N3 C8 C9 C10 0.7(4) . . . . ? C7 C8 C9 C10 -178.0(3) . . . . ? N3 N4 C10 C9 -2.0(4) . . . . ? Ru1 N4 C10 C9 -172.9(2) . . . . ? N3 N4 C10 C11 177.8(3) . . . . ? Ru1 N4 C10 C11 6.9(5) . . . . ? C8 C9 C10 N4 0.9(4) . . . . ? C8 C9 C10 C11 -178.9(3) . . . . ? C16 N5 C12 C13 -0.4(5) . . . . ? C16 N5 C12 C6 -174.4(3) . . . . ? N3 C6 C12 N5 -40.3(4) . . . . ? N2 C6 C12 N5 -169.8(3) . . . . ? N3 C6 C12 C13 145.6(3) . . . . ? N2 C6 C12 C13 16.1(4) . . . . ? N5 C12 C13 C14 0.8(5) . . . . ? C6 C12 C13 C14 174.3(3) . . . . ? C12 C13 C14 C15 -0.5(5) . . . . ? C13 C14 C15 C16 0.0(5) . . . . ? C12 N5 C16 C15 -0.2(5) . . . . ? C12 N5 C16 C17 -172.5(3) . . . . ? C14 C15 C16 N5 0.4(5) . . . . ? C14 C15 C16 C17 172.0(3) . . . . ? C21 N8 C17 N7 -133.1(3) . . . . ? N9 N8 C17 N7 64.4(4) . . . . ? C21 N8 C17 C16 96.2(4) . . . . ? N9 N8 C17 C16 -66.2(4) . . . . ? C24 N7 C17 N8 133.1(3) . . . . ? N6 N7 C17 N8 -45.0(4) . . . . ? C24 N7 C17 C16 -96.2(4) . . . . ? N6 N7 C17 C16 85.7(4) . . . . ? N5 C16 C17 N8 -42.5(4) . . . . ? C15 C16 C17 N8 145.2(3) . . . . ? N5 C16 C17 N7 -172.2(3) . . . . ? C15 C16 C17 N7 15.4(5) . . . . ? N8 N9 C19 C20 -1.5(4) . . . . ? Ru2 N9 C19 C20 -164.5(2) . . . . ? N8 N9 C19 C18 178.2(3) . . . . ? Ru2 N9 C19 C18 15.2(5) . . . . ? N9 C19 C20 C21 0.1(4) . . . . ? C18 C19 C20 C21 -179.6(3) . . . . ? N9 N8 C21 C20 -2.4(4) . . . . ? C17 N8 C21 C20 -166.3(3) . . . . ? N9 N8 C21 C22 177.0(3) . . . . ? C17 N8 C21 C22 13.0(5) . . . . ? C19 C20 C21 N8 1.3(4) . . . . ? C19 C20 C21 C22 -178.0(4) . . . . ? N6 N7 C24 C25 0.6(4) . . . . ? C17 N7 C24 C25 -177.7(3) . . . . ? N6 N7 C24 C23 -179.4(3) . . . . ? C17 N7 C24 C23 2.3(6) . . . . ? N7 C24 C25 C26 0.0(4) . . . . ? C23 C24 C25 C26 180.0(4) . . . . ? N7 N6 C26 C25 1.0(4) . . . . ? Ru2 N6 C26 C25 -175.9(3) . . . . ? N7 N6 C26 C27 -177.8(3) . . . . ? Ru2 N6 C26 C27 5.3(5) . . . . ? C24 C25 C26 N6 -0.6(5) . . . . ? C24 C25 C26 C27 178.0(4) . . . . ? N6 Ru2 C29 C30 -46.6(3) . . . . ? N9 Ru2 C29 C30 -133.8(2) . . . . ? O2 Ru2 C29 C30 144.5(3) . . . . ? C33 Ru2 C29 C30 102.9(2) . . . . ? C34 Ru2 C29 C30 131.4(3) . . . . ? C31 Ru2 C29 C30 29.9(2) . . . . ? C32 Ru2 C29 C30 65.8(2) . . . . ? N6 Ru2 C29 C34 -177.97(19) . . . . ? N9 Ru2 C29 C34 94.7(2) . . . . ? O2 Ru2 C29 C34 13.1(4) . . . . ? C30 Ru2 C29 C34 -131.4(3) . . . . ? C33 Ru2 C29 C34 -28.6(2) . . . . ? C31 Ru2 C29 C34 -101.5(2) . . . . ? C32 Ru2 C29 C34 -65.6(2) . . . . ? N6 Ru2 C29 C28 69.1(4) . . . . ? N9 Ru2 C29 C28 -18.2(4) . . . . ? O2 Ru2 C29 C28 -99.8(4) . . . . ? C30 Ru2 C29 C28 115.7(4) . . . . ? C33 Ru2 C29 C28 -141.5(4) . . . . ? C34 Ru2 C29 C28 -112.9(4) . . . . ? C31 Ru2 C29 C28 145.5(4) . . . . ? C32 Ru2 C29 C28 -178.5(4) . . . . ? C34 C29 C30 C31 -2.9(5) . . . . ? C28 C29 C30 C31 177.1(3) . . . . ? Ru2 C29 C30 C31 -56.3(3) . . . . ? C34 C29 C30 Ru2 53.4(3) . . . . ? C28 C29 C30 Ru2 -126.6(3) . . . . ? N6 Ru2 C30 C29 142.7(2) . . . . ? N9 Ru2 C30 C29 54.3(2) . . . . ? O2 Ru2 C30 C29 -135.4(3) . . . . ? C33 Ru2 C30 C29 -66.3(2) . . . . ? C34 Ru2 C30 C29 -29.7(2) . . . . ? C31 Ru2 C30 C29 -131.3(3) . . . . ? C32 Ru2 C30 C29 -103.5(2) . . . . ? N6 Ru2 C30 C31 -86.0(2) . . . . ? N9 Ru2 C30 C31 -174.4(2) . . . . ? O2 Ru2 C30 C31 -4.2(5) . . . . ? C33 Ru2 C30 C31 65.0(2) . . . . ? C34 Ru2 C30 C31 101.6(2) . . . . ? C29 Ru2 C30 C31 131.3(3) . . . . ? C32 Ru2 C30 C31 27.8(2) . . . . ? C29 C30 C31 C32 2.0(5) . . . . ? Ru2 C30 C31 C32 -54.7(3) . . . . ? C29 C30 C31 Ru2 56.7(3) . . . . ? N6 Ru2 C31 C32 -129.6(2) . . . . ? N9 Ru2 C31 C32 145.5(3) . . . . ? O2 Ru2 C31 C32 -48.0(2) . . . . ? C30 Ru2 C31 C32 133.8(3) . . . . ? C33 Ru2 C31 C32 30.0(2) . . . . ? C34 Ru2 C31 C32 66.9(2) . . . . ? C29 Ru2 C31 C32 104.3(2) . . . . ? N6 Ru2 C31 C30 96.7(2) . . . . ? N9 Ru2 C31 C30 11.7(4) . . . . ? O2 Ru2 C31 C30 178.24(19) . . . . ? C33 Ru2 C31 C30 -103.8(2) . . . . ? C34 Ru2 C31 C30 -66.9(2) . . . . ? C29 Ru2 C31 C30 -29.5(2) . . . . ? C32 Ru2 C31 C30 -133.8(3) . . . . ? C30 C31 C32 C33 1.6(5) . . . . ? Ru2 C31 C32 C33 -51.6(3) . . . . ? C30 C31 C32 C35 -173.5(3) . . . . ? Ru2 C31 C32 C35 133.3(3) . . . . ? C30 C31 C32 Ru2 53.3(3) . . . . ? N6 Ru2 C32 C31 57.6(2) . . . . ? N9 Ru2 C32 C31 -136.9(3) . . . . ? O2 Ru2 C32 C31 140.4(2) . . . . ? C30 Ru2 C32 C31 -28.5(2) . . . . ? C33 Ru2 C32 C31 -131.2(3) . . . . ? C34 Ru2 C32 C31 -102.0(2) . . . . ? C29 Ru2 C32 C31 -65.1(2) . . . . ? N6 Ru2 C32 C33 -171.24(19) . . . . ? N9 Ru2 C32 C33 -5.8(4) . . . . ? O2 Ru2 C32 C33 -88.4(2) . . . . ? C30 Ru2 C32 C33 102.6(2) . . . . ? C34 Ru2 C32 C33 29.2(2) . . . . ? C31 Ru2 C32 C33 131.2(3) . . . . ? C29 Ru2 C32 C33 66.1(2) . . . . ? N6 Ru2 C32 C35 -57.1(4) . . . . ? N9 Ru2 C32 C35 108.4(4) . . . . ? O2 Ru2 C32 C35 25.7(4) . . . . ? C30 Ru2 C32 C35 -143.2(4) . . . . ? C33 Ru2 C32 C35 114.2(5) . . . . ? C34 Ru2 C32 C35 143.3(4) . . . . ? C31 Ru2 C32 C35 -114.7(5) . . . . ? C29 Ru2 C32 C35 -179.7(4) . . . . ? C31 C32 C33 C34 -4.4(5) . . . . ? C35 C32 C33 C34 170.7(3) . . . . ? Ru2 C32 C33 C34 -56.6(3) . . . . ? C31 C32 C33 Ru2 52.3(3) . . . . ? C35 C32 C33 Ru2 -132.7(3) . . . . ? N6 Ru2 C33 C34 148.4(2) . . . . ? N9 Ru2 C33 C34 -50.6(2) . . . . ? O2 Ru2 C33 C34 -134.3(2) . . . . ? C30 Ru2 C33 C34 65.5(2) . . . . ? C31 Ru2 C33 C34 102.6(2) . . . . ? C29 Ru2 C33 C34 28.8(2) . . . . ? C32 Ru2 C33 C34 131.8(3) . . . . ? N6 Ru2 C33 C32 16.6(4) . . . . ? N9 Ru2 C33 C32 177.60(19) . . . . ? O2 Ru2 C33 C32 93.9(2) . . . . ? C30 Ru2 C33 C32 -66.3(2) . . . . ? C34 Ru2 C33 C32 -131.8(3) . . . . ? C31 Ru2 C33 C32 -29.3(2) . . . . ? C29 Ru2 C33 C32 -103.0(2) . . . . ? C32 C33 C34 C29 3.5(5) . . . . ? Ru2 C33 C34 C29 -53.9(3) . . . . ? C32 C33 C34 Ru2 57.4(3) . . . . ? C30 C29 C34 C33 0.2(5) . . . . ? C28 C29 C34 C33 -179.8(3) . . . . ? Ru2 C29 C34 C33 53.3(3) . . . . ? C30 C29 C34 Ru2 -53.0(3) . . . . ? C28 C29 C34 Ru2 127.0(3) . . . . ? N6 Ru2 C34 C33 -127.7(4) . . . . ? N9 Ru2 C34 C33 138.8(2) . . . . ? O2 Ru2 C34 C33 53.5(2) . . . . ? C30 Ru2 C34 C33 -103.5(2) . . . . ? C31 Ru2 C34 C33 -66.0(2) . . . . ? C29 Ru2 C34 C33 -133.0(3) . . . . ? C32 Ru2 C34 C33 -29.5(2) . . . . ? N6 Ru2 C34 C29 5.3(5) . . . . ? N9 Ru2 C34 C29 -88.2(2) . . . . ? O2 Ru2 C34 C29 -173.59(19) . . . . ? C30 Ru2 C34 C29 29.4(2) . . . . ? C33 Ru2 C34 C29 133.0(3) . . . . ? C31 Ru2 C34 C29 67.0(2) . . . . ? C32 Ru2 C34 C29 103.5(2) . . . . ? C31 C32 C35 C37 -146.9(4) . . . . ? C33 C32 C35 C37 38.3(5) . . . . ? Ru2 C32 C35 C37 -53.6(5) . . . . ? C31 C32 C35 C36 89.7(4) . . . . ? C33 C32 C35 C36 -85.1(4) . . . . ? Ru2 C32 C35 C36 -177.0(3) . . . . ? N1 Ru1 C39 C44 -44.8(2) . . . . ? O1 Ru1 C39 C44 148.3(2) . . . . ? N4 Ru1 C39 C44 -130.5(2) . . . . ? C41 Ru1 C39 C44 103.1(2) . . . . ? C40 Ru1 C39 C44 131.9(3) . . . . ? C43 Ru1 C39 C44 30.2(2) . . . . ? C42 Ru1 C39 C44 66.1(2) . . . . ? N1 Ru1 C39 C40 -176.74(18) . . . . ? O1 Ru1 C39 C40 16.4(3) . . . . ? N4 Ru1 C39 C40 97.6(2) . . . . ? C41 Ru1 C39 C40 -28.80(19) . . . . ? C44 Ru1 C39 C40 -131.9(3) . . . . ? C43 Ru1 C39 C40 -101.7(2) . . . . ? C42 Ru1 C39 C40 -65.8(2) . . . . ? N1 Ru1 C39 C38 70.1(4) . . . . ? O1 Ru1 C39 C38 -96.7(4) . . . . ? N4 Ru1 C39 C38 -15.5(4) . . . . ? C41 Ru1 C39 C38 -141.9(4) . . . . ? C44 Ru1 C39 C38 115.0(4) . . . . ? C40 Ru1 C39 C38 -113.1(4) . . . . ? C43 Ru1 C39 C38 145.2(4) . . . . ? C42 Ru1 C39 C38 -179.0(4) . . . . ? C44 C39 C40 C41 0.6(5) . . . . ? C38 C39 C40 C41 179.8(3) . . . . ? Ru1 C39 C40 C41 53.6(3) . . . . ? C44 C39 C40 Ru1 -53.1(3) . . . . ? C38 C39 C40 Ru1 126.2(3) . . . . ? N1 Ru1 C40 C41 -123.0(4) . . . . ? O1 Ru1 C40 C41 55.9(2) . . . . ? N4 Ru1 C40 C41 142.1(2) . . . . ? C44 Ru1 C40 C41 -103.5(2) . . . . ? C43 Ru1 C40 C41 -65.8(2) . . . . ? C39 Ru1 C40 C41 -132.7(3) . . . . ? C42 Ru1 C40 C41 -29.6(2) . . . . ? N1 Ru1 C40 C39 9.7(5) . . . . ? O1 Ru1 C40 C39 -171.39(18) . . . . ? N4 Ru1 C40 C39 -85.2(2) . . . . ? C41 Ru1 C40 C39 132.7(3) . . . . ? C44 Ru1 C40 C39 29.2(2) . . . . ? C43 Ru1 C40 C39 66.9(2) . . . . ? C42 Ru1 C40 C39 103.0(2) . . . . ? C39 C40 C41 C42 3.9(5) . . . . ? Ru1 C40 C41 C42 58.2(3) . . . . ? C39 C40 C41 Ru1 -54.2(3) . . . . ? N1 Ru1 C41 C40 154.1(2) . . . . ? O1 Ru1 C41 C40 -131.1(2) . . . . ? N4 Ru1 C41 C40 -47.5(2) . . . . ? C44 Ru1 C41 C40 65.5(2) . . . . ? C43 Ru1 C41 C40 102.7(2) . . . . ? C39 Ru1 C41 C40 28.9(2) . . . . ? C42 Ru1 C41 C40 131.4(3) . . . . ? N1 Ru1 C41 C42 22.8(3) . . . . ? O1 Ru1 C41 C42 97.54(19) . . . . ? N4 Ru1 C41 C42 -178.90(17) . . . . ? C44 Ru1 C41 C42 -65.8(2) . . . . ? C40 Ru1 C41 C42 -131.4(3) . . . . ? C43 Ru1 C41 C42 -28.65(19) . . . . ? C39 Ru1 C41 C42 -102.5(2) . . . . ? C40 C41 C42 C43 -5.7(5) . . . . ? Ru1 C41 C42 C43 51.3(3) . . . . ? C40 C41 C42 C45 169.7(3) . . . . ? Ru1 C41 C42 C45 -133.3(3) . . . . ? C40 C41 C42 Ru1 -57.0(3) . . . . ? N1 Ru1 C42 C43 60.5(2) . . . . ? O1 Ru1 C42 C43 143.1(2) . . . . ? N4 Ru1 C42 C43 -129.2(3) . . . . ? C41 Ru1 C42 C43 -132.1(3) . . . . ? C44 Ru1 C42 C43 -28.9(2) . . . . ? C40 Ru1 C42 C43 -102.6(2) . . . . ? C39 Ru1 C42 C43 -65.6(2) . . . . ? N1 Ru1 C42 C41 -167.42(18) . . . . ? O1 Ru1 C42 C41 -84.8(2) . . . . ? N4 Ru1 C42 C41 2.9(4) . . . . ? C44 Ru1 C42 C41 103.2(2) . . . . ? C40 Ru1 C42 C41 29.53(19) . . . . ? C43 Ru1 C42 C41 132.1(3) . . . . ? C39 Ru1 C42 C41 66.5(2) . . . . ? N1 Ru1 C42 C45 -53.1(4) . . . . ? O1 Ru1 C42 C45 29.5(4) . . . . ? N4 Ru1 C42 C45 117.2(4) . . . . ? C41 Ru1 C42 C45 114.3(4) . . . . ? C44 Ru1 C42 C45 -142.5(4) . . . . ? C40 Ru1 C42 C45 143.8(4) . . . . ? C43 Ru1 C42 C45 -113.6(4) . . . . ? C39 Ru1 C42 C45 -179.2(4) . . . . ? C41 C42 C43 C44 3.2(5) . . . . ? C45 C42 C43 C44 -172.3(3) . . . . ? Ru1 C42 C43 C44 53.8(3) . . . . ? C41 C42 C43 Ru1 -50.6(3) . . . . ? C45 C42 C43 Ru1 134.0(3) . . . . ? N1 Ru1 C43 C42 -126.7(2) . . . . ? O1 Ru1 C43 C42 -45.7(2) . . . . ? N4 Ru1 C43 C42 148.3(2) . . . . ? C41 Ru1 C43 C42 29.40(19) . . . . ? C44 Ru1 C43 C42 133.3(3) . . . . ? C40 Ru1 C43 C42 66.4(2) . . . . ? C39 Ru1 C43 C42 103.6(2) . . . . ? N1 Ru1 C43 C44 100.0(2) . . . . ? O1 Ru1 C43 C44 -179.00(18) . . . . ? N4 Ru1 C43 C44 15.1(4) . . . . ? C41 Ru1 C43 C44 -103.9(2) . . . . ? C40 Ru1 C43 C44 -66.9(2) . . . . ? C39 Ru1 C43 C44 -29.7(2) . . . . ? C42 Ru1 C43 C44 -133.3(3) . . . . ? C40 C39 C44 C43 -3.0(5) . . . . ? C38 C39 C44 C43 177.7(3) . . . . ? Ru1 C39 C44 C43 -56.3(3) . . . . ? C40 C39 C44 Ru1 53.2(3) . . . . ? C38 C39 C44 Ru1 -126.0(3) . . . . ? C42 C43 C44 C39 1.1(5) . . . . ? Ru1 C43 C44 C39 56.6(3) . . . . ? C42 C43 C44 Ru1 -55.5(3) . . . . ? N1 Ru1 C44 C39 145.5(2) . . . . ? O1 Ru1 C44 C39 -128.3(3) . . . . ? N4 Ru1 C44 C39 56.9(2) . . . . ? C41 Ru1 C44 C39 -66.0(2) . . . . ? C40 Ru1 C44 C39 -29.3(2) . . . . ? C43 Ru1 C44 C39 -130.8(3) . . . . ? C42 Ru1 C44 C39 -103.0(2) . . . . ? N1 Ru1 C44 C43 -83.7(2) . . . . ? O1 Ru1 C44 C43 2.6(5) . . . . ? N4 Ru1 C44 C43 -172.27(19) . . . . ? C41 Ru1 C44 C43 64.8(2) . . . . ? C40 Ru1 C44 C43 101.5(2) . . . . ? C39 Ru1 C44 C43 130.8(3) . . . . ? C42 Ru1 C44 C43 27.9(2) . . . . ? C43 C42 C45 C46 -150.0(3) . . . . ? C41 C42 C45 C46 34.8(5) . . . . ? Ru1 C42 C45 C46 -57.2(5) . . . . ? C43 C42 C45 C47 86.0(4) . . . . ? C41 C42 C45 C47 -89.3(4) . . . . ? Ru1 C42 C45 C47 178.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.902 _refine_diff_density_min -1.622 _refine_diff_density_rms 0.096 _database_code_depnum_ccdc_archive 'CCDC 936839'