data_complex2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C20 H21 Cl2 N3 Ru' _chemical_formula_sum 'C20 H21 Cl2 N3 Ru' _chemical_formula_weight 475.37 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' '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' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.504(2) _cell_length_b 13.7250(8) _cell_length_c 13.2170(14) _cell_angle_alpha 90.000(7) _cell_angle_beta 105.232(13) _cell_angle_gamma 90.000(10) _cell_volume 2013.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.568 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 1.052 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.70930 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 3 _diffrn_reflns_number 3328 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0205 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 24.92 _reflns_number_total 3328 _reflns_number_gt 3078 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Argus (Nonius, MACH3 software)' _computing_cell_refinement 'Argus (Nonius, MACH3 software)' _computing_data_reduction 'Maxus (Nonius software)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-32 (Faruggia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^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(7) _refine_ls_number_reflns 3328 _refine_ls_number_parameters 474 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0299 _refine_ls_R_factor_gt 0.0270 _refine_ls_wR_factor_ref 0.0717 _refine_ls_wR_factor_gt 0.0689 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.54188(8) 0.1247 0.29370(7) 0.0311(2) Uani 1 d . . . Ru2 Ru 1.04190(8) 0.23611(3) 0.29356(7) 0.0323(3) Uani 1 d . . . Cl1 Cl 0.7185(4) 0.0232(3) 0.3588(3) 0.0449(9) Uani 1 d . . . Cl2 Cl 0.6552(4) 0.2615(3) 0.3834(3) 0.0492(10) Uani 1 d . . . Cl3 Cl 1.2193(4) 0.3374(3) 0.3591(3) 0.0425(9) Uani 1 d . . . Cl4 Cl 1.1551(3) 0.0994(3) 0.3829(3) 0.0412(9) Uani 1 d . . . N1 N 0.5046(10) 0.0908(8) 0.4367(10) 0.045(3) Uani 1 d . . . N2 N 0.4253(10) 0.1064(8) 0.5760(9) 0.040(3) Uani 1 d . . . N3 N 0.1919(14) 0.2983(10) 0.9516(10) 0.062(3) Uani 1 d . . . N4 N 1.0048(10) 0.2680(7) 0.4391(7) 0.032(3) Uani 1 d . . . N5 N 0.9314(10) 0.2626(8) 0.5725(8) 0.036(3) Uani 1 d . . . N6 N 0.7050(17) 0.0743(13) 0.9497(13) 0.091(5) Uani 1 d . . . C1 C 0.4358(10) 0.2251(9) 0.1781(9) 0.040(3) Uani 1 d . . . C2 C 0.5206(14) 0.1755(14) 0.1335(12) 0.051(4) Uani 1 d . . . H2 H 0.5675 0.2120 0.0998 0.061 Uiso 1 calc R . . C3 C 0.5344(11) 0.0778(13) 0.1387(12) 0.048(4) Uani 1 d . . . H3 H 0.5989 0.0495 0.1196 0.058 Uiso 1 calc R . . C4 C 0.4544(12) 0.0196(9) 0.1720(10) 0.045(4) Uani 1 d . . . C5 C 0.3624(13) 0.0660(11) 0.2170(12) 0.042(3) Uani 1 d . . . H5 H 0.3116 0.0296 0.2466 0.050 Uiso 1 calc R . . C6 C 0.3571(14) 0.1691(12) 0.2120(13) 0.046(4) Uani 1 d . . . H6 H 0.2957 0.2001 0.2334 0.055 Uiso 1 calc R . . C7 C 0.4446(16) 0.3339(13) 0.1765(15) 0.070(5) Uani 1 d . . . H7A H 0.3907 0.3585 0.1135 0.105 Uiso 1 calc R . . H7B H 0.5257 0.3524 0.1786 0.105 Uiso 1 calc R . . H7C H 0.4232 0.3604 0.2363 0.105 Uiso 1 calc R . . C8 C 0.4672(18) -0.0938(13) 0.1698(15) 0.070(5) Uani 1 d . . . H8 H 0.5527 -0.1117 0.1877 0.084 Uiso 1 calc R . . C9 C 0.407(2) -0.1458(13) 0.237(2) 0.111(7) Uani 1 d . . . H9A H 0.3262 -0.1217 0.2261 0.167 Uiso 1 calc R . . H9B H 0.4502 -0.1360 0.3094 0.167 Uiso 1 calc R . . H9C H 0.4047 -0.2141 0.2213 0.167 Uiso 1 calc R . . C10 C 0.408(2) -0.1273(13) 0.0643(16) 0.124(7) Uani 1 d . . . H10A H 0.4200 -0.1962 0.0597 0.186 Uiso 1 calc R . . H10B H 0.4417 -0.0941 0.0147 0.186 Uiso 1 calc R . . H10C H 0.3233 -0.1137 0.0491 0.186 Uiso 1 calc R . . C11 C 0.4503(11) 0.1524(8) 0.4936(8) 0.033(3) Uani 1 d . . . H11 H 0.4330 0.2175 0.4772 0.039 Uiso 1 calc R . . C12 C 0.5053(14) 0.0006(8) 0.4857(12) 0.047(4) Uani 1 d . . . H12 H 0.5302 -0.0574 0.4615 0.056 Uiso 1 calc R . . C13 C 0.4679(15) 0.0076(11) 0.5669(13) 0.050(4) Uani 1 d . . . H13 H 0.4676 -0.0427 0.6139 0.060 Uiso 1 calc R . . C14 C 0.3808(11) 0.1413(10) 0.6523(10) 0.036(3) Uani 1 d . . . C15 C 0.3012(12) 0.2200(12) 0.6276(10) 0.051(4) Uani 1 d . . . H15 H 0.2799 0.2462 0.5604 0.061 Uiso 1 calc R . . C16 C 0.2524(13) 0.2599(12) 0.7104(13) 0.058(5) Uani 1 d . . . H16 H 0.1978 0.3112 0.6959 0.069 Uiso 1 calc R . . C17 C 0.2874(13) 0.2211(12) 0.8103(9) 0.042(3) Uani 1 d . . . C18 C 0.3760(14) 0.1397(12) 0.8303(11) 0.053(3) Uani 1 d . . . H18 H 0.4035 0.1125 0.8967 0.063 Uiso 1 calc R . . C19 C 0.4129(12) 0.1086(11) 0.7535(11) 0.051(4) Uani 1 d . . . H19 H 0.4681 0.0576 0.7680 0.061 Uiso 1 calc R . . C20 C 0.2373(17) 0.2639(12) 0.8862(14) 0.067(5) Uani 1 d . . . C21 C 0.9440(12) 0.1322(11) 0.1710(10) 0.058(4) Uani 1 d . . . C22 C 0.8613(12) 0.1888(11) 0.2163(12) 0.040(3) Uani 1 d . . . H22 H 0.8064 0.1585 0.2466 0.048 Uiso 1 calc R . . C23 C 0.8696(14) 0.2930(12) 0.2114(12) 0.045(4) Uani 1 d . . . H23 H 0.8133 0.3289 0.2348 0.054 Uiso 1 calc R . . C24 C 0.9505(10) 0.3434(11) 0.1764(12) 0.049(4) Uani 1 d . . . C25 C 1.0352(14) 0.2844(13) 0.1339(10) 0.052(4) Uani 1 d . . . H25 H 1.0892 0.3158 0.1035 0.062 Uiso 1 calc R . . C26 C 1.0355(13) 0.1791(12) 0.1388(12) 0.043(3) Uani 1 d . . . H26 H 1.0958 0.1433 0.1207 0.051 Uiso 1 calc R . . C27 C 0.9256(15) 0.0203(11) 0.1822(13) 0.053(3) Uani 1 d . . . H27A H 0.9035 -0.0091 0.1139 0.079 Uiso 1 calc R . . H27B H 0.8629 0.0095 0.2166 0.079 Uiso 1 calc R . . H27C H 0.9992 -0.0083 0.2230 0.079 Uiso 1 calc R . . C28 C 0.9634(13) 0.4502(13) 0.1759(15) 0.066(5) Uani 1 d . . . H28 H 1.0488 0.4634 0.2085 0.079 Uiso 1 calc R . . C29 C 0.894(2) 0.5027(11) 0.2447(19) 0.120(8) Uani 1 d . . . H29A H 0.8090 0.5000 0.2112 0.181 Uiso 1 calc R . . H29B H 0.9192 0.5694 0.2540 0.181 Uiso 1 calc R . . H29C H 0.9097 0.4712 0.3118 0.181 Uiso 1 calc R . . C30 C 0.9375(19) 0.4901(15) 0.0570(13) 0.121(8) Uani 1 d . . . H30A H 0.9872 0.4556 0.0209 0.182 Uiso 1 calc R . . H30B H 0.9558 0.5584 0.0580 0.182 Uiso 1 calc R . . H30C H 0.8542 0.4801 0.0213 0.182 Uiso 1 calc R . . C31 C 0.9579(12) 0.2122(9) 0.4920(11) 0.045(4) Uani 1 d . . . H31 H 0.9431 0.1462 0.4786 0.053 Uiso 1 calc R . . C32 C 1.0174(14) 0.3569(11) 0.4849(11) 0.051(4) Uani 1 d . . . H32 H 1.0559 0.4102 0.4648 0.062 Uiso 1 calc R . . C33 C 0.9615(15) 0.3547(11) 0.5695(12) 0.047(4) Uani 1 d . . . H33 H 0.9495 0.4058 0.6119 0.057 Uiso 1 calc R . . C34 C 0.8778(13) 0.2144(11) 0.6526(10) 0.042(4) Uani 1 d . . . C35 C 0.9181(13) 0.2560(10) 0.7534(10) 0.047(4) Uani 1 d . . . H35 H 0.9720 0.3077 0.7691 0.056 Uiso 1 calc R . . C36 C 0.8652(13) 0.2085(10) 0.8311(8) 0.045(3) Uani 1 d . . . H36 H 0.8844 0.2318 0.8996 0.054 Uiso 1 calc R . . C37 C 0.7921(14) 0.1345(12) 0.8057(12) 0.050(4) Uani 1 d . . . C38 C 0.7573(11) 0.0993(10) 0.7048(8) 0.039(3) Uani 1 d . . . H38 H 0.7059 0.0459 0.6895 0.047 Uiso 1 calc R . . C39 C 0.7959(10) 0.1401(10) 0.6298(7) 0.039(3) Uani 1 d . . . H39 H 0.7675 0.1185 0.5610 0.047 Uiso 1 calc R . . C40 C 0.7405(12) 0.0988(11) 0.8900(12) 0.050(4) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0259(5) 0.0377(6) 0.0306(6) 0.0009(5) 0.0090(4) -0.0014(5) Ru2 0.0277(6) 0.0393(7) 0.0320(6) 0.0028(5) 0.0120(5) -0.0019(5) Cl1 0.036(2) 0.048(2) 0.049(2) -0.0034(16) 0.0084(17) 0.0112(17) Cl2 0.043(2) 0.050(3) 0.051(2) 0.0001(16) 0.0052(19) 0.0001(16) Cl3 0.035(2) 0.044(2) 0.049(2) -0.0049(16) 0.0126(17) -0.0037(16) Cl4 0.039(2) 0.038(2) 0.046(2) 0.0062(14) 0.0103(16) 0.0094(14) N1 0.028(5) 0.048(7) 0.057(7) 0.008(5) 0.010(5) -0.014(4) N2 0.037(5) 0.034(5) 0.047(5) 0.006(4) 0.009(4) 0.007(4) N3 0.068(6) 0.083(6) 0.046(6) -0.009(4) 0.034(5) 0.006(5) N4 0.043(6) 0.034(5) 0.023(5) 0.000(4) 0.016(4) -0.012(4) N5 0.034(5) 0.055(7) 0.024(4) -0.001(3) 0.016(4) 0.006(4) N6 0.082(9) 0.124(12) 0.065(9) 0.023(7) 0.016(7) -0.013(7) C1 0.035(5) 0.053(7) 0.031(5) -0.012(4) 0.008(4) 0.020(5) C2 0.047(7) 0.078(9) 0.026(5) 0.001(5) 0.008(5) -0.004(6) C3 0.022(5) 0.079(11) 0.049(8) -0.011(6) 0.018(5) 0.015(6) C4 0.064(9) 0.039(7) 0.031(5) -0.016(5) 0.008(5) 0.015(6) C5 0.026(6) 0.051(8) 0.048(7) -0.020(6) 0.007(5) -0.003(5) C6 0.037(8) 0.051(8) 0.045(8) -0.009(6) 0.002(6) 0.020(6) C7 0.071(8) 0.061(8) 0.062(8) 0.012(6) -0.008(6) 0.021(6) C8 0.094(12) 0.045(8) 0.067(9) -0.013(7) 0.014(8) 0.011(8) C9 0.093(11) 0.075(11) 0.150(18) -0.048(10) 0.004(11) -0.002(8) C10 0.182(17) 0.061(8) 0.125(12) -0.061(8) 0.032(11) 0.019(9) C11 0.037(6) 0.041(6) 0.024(5) -0.010(4) 0.014(4) 0.009(4) C12 0.068(8) 0.020(5) 0.057(8) -0.002(5) 0.025(6) -0.004(4) C13 0.064(9) 0.039(8) 0.049(8) 0.013(6) 0.017(7) -0.007(6) C14 0.029(6) 0.044(8) 0.031(6) 0.002(5) 0.001(5) -0.001(5) C15 0.053(7) 0.062(10) 0.048(7) 0.011(6) 0.033(6) -0.009(6) C16 0.042(7) 0.062(10) 0.079(10) -0.002(7) 0.034(7) 0.008(6) C17 0.037(6) 0.071(9) 0.020(5) 0.001(6) 0.009(5) -0.011(6) C18 0.036(5) 0.059(7) 0.057(7) 0.015(5) 0.003(5) 0.007(5) C19 0.033(6) 0.065(8) 0.053(7) -0.008(6) 0.008(5) 0.017(6) C20 0.072(11) 0.077(12) 0.046(9) 0.003(7) 0.005(8) -0.022(8) C21 0.066(8) 0.053(7) 0.040(6) -0.027(5) -0.014(5) 0.020(6) C22 0.024(7) 0.055(8) 0.041(7) 0.005(6) 0.009(6) 0.000(5) C23 0.030(7) 0.057(9) 0.046(7) -0.009(6) 0.007(5) 0.004(5) C24 0.017(5) 0.065(10) 0.059(8) 0.005(6) 0.001(5) 0.002(5) C25 0.064(9) 0.069(9) 0.020(6) 0.011(5) 0.007(5) 0.000(7) C26 0.029(5) 0.061(7) 0.040(6) -0.011(5) 0.013(4) -0.003(4) C27 0.062(6) 0.040(6) 0.056(6) -0.003(5) 0.015(5) 0.004(5) C28 0.044(7) 0.051(9) 0.083(11) 0.028(8) -0.017(7) -0.008(6) C29 0.156(18) 0.040(7) 0.157(18) -0.013(9) 0.026(14) 0.047(9) C30 0.138(12) 0.119(12) 0.072(8) 0.055(8) -0.035(8) -0.066(10) C31 0.035(6) 0.043(7) 0.057(7) -0.029(5) 0.015(5) 0.003(5) C32 0.042(6) 0.073(9) 0.044(7) -0.004(6) 0.021(5) 0.000(5) C33 0.058(9) 0.041(8) 0.049(8) 0.002(6) 0.026(7) -0.001(6) C34 0.044(8) 0.060(10) 0.030(6) -0.002(6) 0.024(6) 0.006(7) C35 0.053(8) 0.061(8) 0.031(6) -0.023(5) 0.019(5) 0.000(6) C36 0.059(7) 0.064(7) 0.019(4) -0.001(4) 0.022(5) 0.007(6) C37 0.045(7) 0.052(8) 0.057(8) 0.010(7) 0.024(6) 0.004(7) C38 0.046(7) 0.051(8) 0.018(5) -0.005(4) 0.005(4) 0.001(5) C39 0.038(6) 0.050(8) 0.019(5) -0.001(5) -0.009(4) -0.008(5) C40 0.040(7) 0.078(11) 0.039(7) 0.018(7) 0.021(6) -0.001(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N1 2.097(12) . ? Ru1 C3 2.127(14) . ? Ru1 C1 2.178(12) . ? Ru1 C2 2.181(16) . ? Ru1 C4 2.199(12) . ? Ru1 C5 2.200(15) . ? Ru1 C6 2.202(15) . ? Ru1 Cl2 2.412(4) . ? Ru1 Cl1 2.427(4) . ? Ru2 N4 2.123(9) . ? Ru2 C23 2.141(16) . ? Ru2 C22 2.160(14) . ? Ru2 C26 2.174(15) . ? Ru2 C25 2.194(13) . ? Ru2 C24 2.194(14) . ? Ru2 C21 2.229(12) . ? Ru2 Cl4 2.409(3) . ? Ru2 Cl3 2.433(4) . ? N1 C11 1.385(16) . ? N1 C12 1.396(16) . ? N2 C14 1.335(17) . ? N2 C11 1.352(15) . ? N2 C13 1.457(18) . ? N3 C20 1.22(2) . ? N4 C31 1.251(17) . ? N4 C32 1.353(18) . ? N5 C33 1.315(18) . ? N5 C31 1.368(14) . ? N5 C34 1.510(17) . ? N6 C40 1.04(2) . ? C1 C6 1.35(2) . ? C1 C2 1.437(19) . ? C1 C7 1.50(2) . ? C2 C3 1.350(19) . ? C2 H2 0.9300 . ? C3 C4 1.38(2) . ? C3 H3 0.9300 . ? C4 C5 1.486(19) . ? C4 C8 1.56(2) . ? C5 C6 1.417(17) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 C9 1.45(3) . ? C8 C10 1.46(3) . ? C8 H8 0.9800 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11 0.9300 . ? C12 C13 1.26(2) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C19 1.367(19) . ? C14 C15 1.40(2) . ? C15 C16 1.46(2) . ? C15 H15 0.9300 . ? C16 C17 1.38(2) . ? C16 H16 0.9300 . ? C17 C20 1.41(2) . ? C17 C18 1.49(2) . ? C18 C19 1.27(2) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C21 C26 1.39(2) . ? C21 C22 1.471(18) . ? C21 C27 1.56(2) . ? C22 C23 1.437(18) . ? C22 H22 0.9300 . ? C23 C24 1.34(2) . ? C23 H23 0.9300 . ? C24 C28 1.47(2) . ? C24 C25 1.49(2) . ? C25 C26 1.446(18) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 C29 1.54(3) . ? C28 C30 1.62(2) . ? C28 H28 0.9800 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31 0.9300 . ? C32 C33 1.43(2) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 C39 1.37(2) . ? C34 C35 1.411(18) . ? C35 C36 1.476(18) . ? C35 H35 0.9300 . ? C36 C37 1.31(2) . ? C36 H36 0.9300 . ? C37 C38 1.38(2) . ? C37 C40 1.48(2) . ? C38 C39 1.314(17) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? 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 C3 146.6(6) . . ? N1 Ru1 C1 124.3(4) . . ? C3 Ru1 C1 69.1(5) . . ? N1 Ru1 C2 161.5(5) . . ? C3 Ru1 C2 36.5(5) . . ? C1 Ru1 C2 38.5(5) . . ? N1 Ru1 C4 110.6(5) . . ? C3 Ru1 C4 37.0(6) . . ? C1 Ru1 C4 80.6(5) . . ? C2 Ru1 C4 65.6(6) . . ? N1 Ru1 C5 86.8(5) . . ? C3 Ru1 C5 69.5(6) . . ? C1 Ru1 C5 67.9(6) . . ? C2 Ru1 C5 79.5(6) . . ? C4 Ru1 C5 39.5(5) . . ? N1 Ru1 C6 96.0(5) . . ? C3 Ru1 C6 79.7(5) . . ? C1 Ru1 C6 35.9(5) . . ? C2 Ru1 C6 65.7(6) . . ? C4 Ru1 C6 68.0(5) . . ? C5 Ru1 C6 37.6(5) . . ? N1 Ru1 Cl2 86.7(3) . . ? C3 Ru1 Cl2 126.1(5) . . ? C1 Ru1 Cl2 89.0(4) . . ? C2 Ru1 Cl2 97.8(5) . . ? C4 Ru1 Cl2 162.8(4) . . ? C5 Ru1 Cl2 146.3(4) . . ? C6 Ru1 Cl2 110.7(4) . . ? N1 Ru1 Cl1 84.5(3) . . ? C3 Ru1 Cl1 89.2(4) . . ? C1 Ru1 Cl1 151.0(3) . . ? C2 Ru1 Cl1 113.4(5) . . ? C4 Ru1 Cl1 93.6(4) . . ? C5 Ru1 Cl1 123.4(4) . . ? C6 Ru1 Cl1 160.5(4) . . ? Cl2 Ru1 Cl1 88.79(14) . . ? N4 Ru2 C23 90.3(5) . . ? N4 Ru2 C22 95.3(5) . . ? C23 Ru2 C22 39.0(5) . . ? N4 Ru2 C26 164.2(5) . . ? C23 Ru2 C26 81.7(6) . . ? C22 Ru2 C26 69.9(6) . . ? N4 Ru2 C25 147.7(6) . . ? C23 Ru2 C25 66.9(6) . . ? C22 Ru2 C25 81.4(5) . . ? C26 Ru2 C25 38.7(5) . . ? N4 Ru2 C24 109.2(5) . . ? C23 Ru2 C24 35.8(5) . . ? C22 Ru2 C24 69.2(5) . . ? C26 Ru2 C24 71.7(6) . . ? C25 Ru2 C24 39.6(6) . . ? N4 Ru2 C21 127.4(5) . . ? C23 Ru2 C21 69.0(5) . . ? C22 Ru2 C21 39.1(5) . . ? C26 Ru2 C21 36.9(5) . . ? C25 Ru2 C21 67.1(6) . . ? C24 Ru2 C21 81.9(5) . . ? N4 Ru2 Cl4 85.9(3) . . ? C23 Ru2 Cl4 147.3(4) . . ? C22 Ru2 Cl4 109.1(4) . . ? C26 Ru2 Cl4 93.5(4) . . ? C25 Ru2 Cl4 125.8(5) . . ? C24 Ru2 Cl4 164.9(4) . . ? C21 Ru2 Cl4 87.9(4) . . ? N4 Ru2 Cl3 84.8(3) . . ? C23 Ru2 Cl3 123.4(4) . . ? C22 Ru2 Cl3 162.3(4) . . ? C26 Ru2 Cl3 111.0(4) . . ? C25 Ru2 Cl3 89.1(4) . . ? C24 Ru2 Cl3 94.0(4) . . ? C21 Ru2 Cl3 147.2(4) . . ? Cl4 Ru2 Cl3 88.59(14) . . ? C11 N1 C12 103.7(11) . . ? C11 N1 Ru1 125.6(8) . . ? C12 N1 Ru1 129.6(10) . . ? C14 N2 C11 130.2(12) . . ? C14 N2 C13 126.9(12) . . ? C11 N2 C13 102.7(10) . . ? C31 N4 C32 108.2(10) . . ? C31 N4 Ru2 126.9(8) . . ? C32 N4 Ru2 124.6(8) . . ? C33 N5 C31 110.4(11) . . ? C33 N5 C34 126.9(11) . . ? C31 N5 C34 122.6(12) . . ? C6 C1 C2 116.9(13) . . ? C6 C1 C7 128.8(11) . . ? C2 C1 C7 114.2(13) . . ? C6 C1 Ru1 73.0(8) . . ? C2 C1 Ru1 70.9(8) . . ? C7 C1 Ru1 127.8(9) . . ? C3 C2 C1 122.2(14) . . ? C3 C2 Ru1 69.6(9) . . ? C1 C2 Ru1 70.6(8) . . ? C3 C2 H2 118.9 . . ? C1 C2 H2 118.9 . . ? Ru1 C2 H2 134.8 . . ? C2 C3 C4 120.9(12) . . ? C2 C3 Ru1 73.9(9) . . ? C4 C3 Ru1 74.3(8) . . ? C2 C3 H3 119.5 . . ? C4 C3 H3 119.5 . . ? Ru1 C3 H3 123.7 . . ? C3 C4 C5 119.0(12) . . ? C3 C4 C8 119.9(13) . . ? C5 C4 C8 121.0(14) . . ? C3 C4 Ru1 68.7(8) . . ? C5 C4 Ru1 70.3(7) . . ? C8 C4 Ru1 129.7(10) . . ? C6 C5 C4 115.9(14) . . ? C6 C5 Ru1 71.3(9) . . ? C4 C5 Ru1 70.2(8) . . ? C6 C5 H5 122.1 . . ? C4 C5 H5 122.1 . . ? Ru1 C5 H5 128.4 . . ? C1 C6 C5 124.0(14) . . ? C1 C6 Ru1 71.1(8) . . ? C5 C6 Ru1 71.1(9) . . ? C1 C6 H6 118.0 . . ? C5 C6 H6 118.0 . . ? Ru1 C6 H6 133.6 . . ? C1 C7 H7A 109.5 . . ? C1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C9 C8 C10 104.7(19) . . ? C9 C8 C4 114.5(16) . . ? C10 C8 C4 108.0(15) . . ? C9 C8 H8 109.8 . . ? C10 C8 H8 109.8 . . ? C4 C8 H8 109.8 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N2 C11 N1 112.0(10) . . ? N2 C11 H11 124.0 . . ? N1 C11 H11 124.0 . . ? C13 C12 N1 111.5(12) . . ? C13 C12 H12 124.3 . . ? N1 C12 H12 124.3 . . ? C12 C13 N2 109.8(12) . . ? C12 C13 H13 125.1 . . ? N2 C13 H13 125.1 . . ? N2 C14 C19 124.2(13) . . ? N2 C14 C15 117.3(12) . . ? C19 C14 C15 118.4(13) . . ? C14 C15 C16 118.1(12) . . ? C14 C15 H15 120.9 . . ? C16 C15 H15 120.9 . . ? C17 C16 C15 119.9(14) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C16 C17 C20 116.6(15) . . ? C16 C17 C18 118.3(12) . . ? C20 C17 C18 125.1(13) . . ? C19 C18 C17 117.8(13) . . ? C19 C18 H18 121.1 . . ? C17 C18 H18 121.1 . . ? C18 C19 C14 127.5(14) . . ? C18 C19 H19 116.3 . . ? C14 C19 H19 116.3 . . ? N3 C20 C17 178.0(18) . . ? C26 C21 C22 120.1(13) . . ? C26 C21 C27 128.0(13) . . ? C22 C21 C27 111.2(13) . . ? C26 C21 Ru2 69.4(8) . . ? C22 C21 Ru2 67.9(7) . . ? C27 C21 Ru2 128.0(9) . . ? C23 C22 C21 116.7(14) . . ? C23 C22 Ru2 69.8(9) . . ? C21 C22 Ru2 72.9(7) . . ? C23 C22 H22 121.6 . . ? C21 C22 H22 121.6 . . ? Ru2 C22 H22 127.5 . . ? C24 C23 C22 126.3(15) . . ? C24 C23 Ru2 74.2(9) . . ? C22 C23 Ru2 71.2(9) . . ? C24 C23 H23 116.9 . . ? C22 C23 H23 116.9 . . ? Ru2 C23 H23 131.1 . . ? C23 C24 C28 126.6(15) . . ? C23 C24 C25 115.8(14) . . ? C28 C24 C25 117.6(13) . . ? C23 C24 Ru2 69.9(9) . . ? C28 C24 Ru2 129.8(10) . . ? C25 C24 Ru2 70.2(7) . . ? C26 C25 C24 121.4(13) . . ? C26 C25 Ru2 69.9(8) . . ? C24 C25 Ru2 70.2(8) . . ? C26 C25 H25 119.3 . . ? C24 C25 H25 119.3 . . ? Ru2 C25 H25 134.2 . . ? C21 C26 C25 118.8(13) . . ? C21 C26 Ru2 73.7(8) . . ? C25 C26 Ru2 71.4(8) . . ? C21 C26 H26 120.6 . . ? C25 C26 H26 120.6 . . ? Ru2 C26 H26 126.1 . . ? C21 C27 H27A 109.5 . . ? C21 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C21 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C24 C28 C29 113.2(15) . . ? C24 C28 C30 110.4(16) . . ? C29 C28 C30 115.1(16) . . ? C24 C28 H28 105.8 . . ? C29 C28 H28 105.8 . . ? C30 C28 H28 105.8 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N4 C31 N5 110.0(11) . . ? N4 C31 H31 125.0 . . ? N5 C31 H31 125.0 . . ? N4 C32 C33 108.3(13) . . ? N4 C32 H32 125.8 . . ? C33 C32 H32 125.8 . . ? N5 C33 C32 102.7(12) . . ? N5 C33 H33 128.7 . . ? C32 C33 H33 128.7 . . ? C39 C34 C35 123.1(12) . . ? C39 C34 N5 123.8(12) . . ? C35 C34 N5 113.1(13) . . ? C34 C35 C36 112.7(12) . . ? C34 C35 H35 123.7 . . ? C36 C35 H35 123.7 . . ? C37 C36 C35 121.3(11) . . ? C37 C36 H36 119.3 . . ? C35 C36 H36 119.3 . . ? C36 C37 C38 121.8(12) . . ? C36 C37 C40 115.0(13) . . ? C38 C37 C40 122.9(14) . . ? C39 C38 C37 120.8(13) . . ? C39 C38 H38 119.6 . . ? C37 C38 H38 119.6 . . ? C38 C39 C34 120.1(10) . . ? C38 C39 H39 119.9 . . ? C34 C39 H39 119.9 . . ? N6 C40 C37 179.4(18) . . ? 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 C3 Ru1 N1 C11 -134.1(10) . . . . ? C1 Ru1 N1 C11 -29.8(12) . . . . ? C2 Ru1 N1 C11 -48(2) . . . . ? C4 Ru1 N1 C11 -122.4(10) . . . . ? C5 Ru1 N1 C11 -90.2(10) . . . . ? C6 Ru1 N1 C11 -53.7(10) . . . . ? Cl2 Ru1 N1 C11 56.7(9) . . . . ? Cl1 Ru1 N1 C11 145.8(10) . . . . ? C3 Ru1 N1 C12 32.1(17) . . . . ? C1 Ru1 N1 C12 136.4(12) . . . . ? C2 Ru1 N1 C12 118(2) . . . . ? C4 Ru1 N1 C12 43.8(13) . . . . ? C5 Ru1 N1 C12 76.0(12) . . . . ? C6 Ru1 N1 C12 112.5(12) . . . . ? Cl2 Ru1 N1 C12 -137.0(12) . . . . ? Cl1 Ru1 N1 C12 -47.9(12) . . . . ? C23 Ru2 N4 C31 91.9(12) . . . . ? C22 Ru2 N4 C31 53.1(12) . . . . ? C26 Ru2 N4 C31 33(3) . . . . ? C25 Ru2 N4 C31 135.4(12) . . . . ? C24 Ru2 N4 C31 122.9(11) . . . . ? C21 Ru2 N4 C31 28.4(13) . . . . ? Cl4 Ru2 N4 C31 -55.7(11) . . . . ? Cl3 Ru2 N4 C31 -144.6(11) . . . . ? C23 Ru2 N4 C32 -81.0(12) . . . . ? C22 Ru2 N4 C32 -119.8(12) . . . . ? C26 Ru2 N4 C32 -140.3(19) . . . . ? C25 Ru2 N4 C32 -37.5(16) . . . . ? C24 Ru2 N4 C32 -49.9(12) . . . . ? C21 Ru2 N4 C32 -144.4(11) . . . . ? Cl4 Ru2 N4 C32 131.4(11) . . . . ? Cl3 Ru2 N4 C32 42.5(11) . . . . ? N1 Ru1 C1 C6 -43.4(10) . . . . ? C3 Ru1 C1 C6 101.7(9) . . . . ? C2 Ru1 C1 C6 127.4(13) . . . . ? C4 Ru1 C1 C6 65.2(9) . . . . ? C5 Ru1 C1 C6 26.2(9) . . . . ? Cl2 Ru1 C1 C6 -128.7(8) . . . . ? Cl1 Ru1 C1 C6 145.6(8) . . . . ? N1 Ru1 C1 C2 -170.8(8) . . . . ? C3 Ru1 C1 C2 -25.6(8) . . . . ? C4 Ru1 C1 C2 -62.2(9) . . . . ? C5 Ru1 C1 C2 -101.2(9) . . . . ? C6 Ru1 C1 C2 -127.4(13) . . . . ? Cl2 Ru1 C1 C2 103.9(9) . . . . ? Cl1 Ru1 C1 C2 18.2(13) 1 . . . ? Cl1 Ru1 C1 C2 18.2(13) . . . . ? N1 Ru1 C1 C7 82.9(12) . . . . ? C3 Ru1 C1 C7 -131.9(12) . . . . ? C2 Ru1 C1 C7 -106.3(15) . . . . ? C4 Ru1 C1 C7 -168.5(12) . . . . ? C5 Ru1 C1 C7 152.5(12) . . . . ? C6 Ru1 C1 C7 126.3(14) . . . . ? Cl2 Ru1 C1 C7 -2.4(11) . . . . ? Cl1 Ru1 C1 C7 -88.1(12) . . . . ? C6 C1 C2 C3 -10(2) . . . . ? C7 C1 C2 C3 172.6(15) . . . . ? Ru1 C1 C2 C3 48.8(14) . . . . ? C6 C1 C2 Ru1 -58.5(11) . . . . ? C7 C1 C2 Ru1 123.8(10) . . . . ? N1 Ru1 C2 C3 -112.5(18) . . . . ? C1 Ru1 C2 C3 -137.2(13) . . . . ? C4 Ru1 C2 C3 -30.7(8) . . . . ? C5 Ru1 C2 C3 -69.6(9) . . . . ? C6 Ru1 C2 C3 -106.4(10) . . . . ? Cl2 Ru1 C2 C3 144.4(8) . . . . ? Cl1 Ru1 C2 C3 52.3(9) . . . . ? N1 Ru1 C2 C1 25(2) . . . . ? C3 Ru1 C2 C1 137.2(13) . . . . ? C4 Ru1 C2 C1 106.5(9) . . . . ? C5 Ru1 C2 C1 67.6(9) . . . . ? C6 Ru1 C2 C1 30.8(8) . . . . ? Cl2 Ru1 C2 C1 -78.4(8) . . . . ? Cl1 Ru1 C2 C1 -170.5(7) . . . . ? C1 C2 C3 C4 11(2) . . . . ? Ru1 C2 C3 C4 60.0(14) . . . . ? C1 C2 C3 Ru1 -49.2(13) . . . . ? N1 Ru1 C3 C2 147.9(10) . . . . ? C1 Ru1 C3 C2 26.9(9) . . . . ? C4 Ru1 C3 C2 129.5(12) . . . . ? C5 Ru1 C3 C2 100.2(10) . . . . ? C6 Ru1 C3 C2 62.6(10) . . . . ? Cl2 Ru1 C3 C2 -45.5(10) . . . . ? Cl1 Ru1 C3 C2 -133.5(9) . . . . ? N1 Ru1 C3 C4 18.4(13) . . . . ? C1 Ru1 C3 C4 -102.6(8) . . . . ? C2 Ru1 C3 C4 -129.5(12) . . . . ? C5 Ru1 C3 C4 -29.3(8) . . . . ? C6 Ru1 C3 C4 -66.9(9) . . . . ? Cl2 Ru1 C3 C4 -175.1(6) . . . . ? Cl1 Ru1 C3 C4 97.0(8) . . . . ? C2 C3 C4 C5 -9(2) . . . . ? Ru1 C3 C4 C5 50.9(12) . . . . ? C2 C3 C4 C8 175.7(14) . . . . ? Ru1 C3 C4 C8 -124.5(12) . . . . ? C2 C3 C4 Ru1 -59.8(14) . . . . ? N1 Ru1 C4 C3 -169.3(8) . . . . ? C1 Ru1 C4 C3 67.5(8) . . . . ? C2 Ru1 C4 C3 30.3(8) . . . . ? C5 Ru1 C4 C3 133.9(13) . . . . ? C6 Ru1 C4 C3 102.5(9) . . . . ? Cl2 Ru1 C4 C3 13.5(17) . . . . ? Cl1 Ru1 C4 C3 -83.9(8) . . . . ? N1 Ru1 C4 C5 56.8(10) . . . . ? C3 Ru1 C4 C5 -133.9(13) . . . . ? C1 Ru1 C4 C5 -66.4(9) . . . . ? C2 Ru1 C4 C5 -103.6(10) . . . . ? C6 Ru1 C4 C5 -31.4(9) . . . . ? Cl2 Ru1 C4 C5 -120.3(13) . . . . ? Cl1 Ru1 C4 C5 142.2(8) . . . . ? N1 Ru1 C4 C8 -57.6(15) . . . . ? C3 Ru1 C4 C8 111.8(17) . . . . ? C1 Ru1 C4 C8 179.2(15) . . . . ? C2 Ru1 C4 C8 142.0(15) . . . . ? C5 Ru1 C4 C8 -114.4(18) . . . . ? C6 Ru1 C4 C8 -145.7(16) . . . . ? Cl2 Ru1 C4 C8 125.3(15) . . . . ? Cl1 Ru1 C4 C8 27.8(14) . . . . ? C3 C4 C5 C6 6(2) . . . . ? C8 C4 C5 C6 -178.4(13) . . . . ? Ru1 C4 C5 C6 56.4(12) . . . . ? C3 C4 C5 Ru1 -50.1(12) . . . . ? C8 C4 C5 Ru1 125.2(13) . . . . ? N1 Ru1 C5 C6 104.0(10) . . . . ? C3 Ru1 C5 C6 -100.1(10) . . . . ? C1 Ru1 C5 C6 -25.1(9) . . . . ? C2 Ru1 C5 C6 -63.5(10) . . . . ? C4 Ru1 C5 C6 -127.7(14) . . . . ? Cl2 Ru1 C5 C6 24.8(14) . . . . ? Cl1 Ru1 C5 C6 -174.7(8) . . . . ? N1 Ru1 C5 C4 -128.3(9) . . . . ? C3 Ru1 C5 C4 27.6(9) . . . . ? C1 Ru1 C5 C4 102.6(9) . . . . ? C2 Ru1 C5 C4 64.2(9) . . . . ? C6 Ru1 C5 C4 127.7(14) . . . . ? Cl2 Ru1 C5 C4 152.5(7) . . . . ? Cl1 Ru1 C5 C4 -47.1(10) . . . . ? C2 C1 C6 C5 7(2) . . . . ? C7 C1 C6 C5 -175.2(14) . . . . ? Ru1 C1 C6 C5 -49.9(15) . . . . ? C2 C1 C6 Ru1 57.4(11) . . . . ? C7 C1 C6 Ru1 -125.3(14) . . . . ? C4 C5 C6 C1 -6(2) . . . . ? Ru1 C5 C6 C1 49.9(14) . . . . ? C4 C5 C6 Ru1 -55.9(12) . . . . ? N1 Ru1 C6 C1 145.2(8) . . . . ? C3 Ru1 C6 C1 -68.3(9) . . . . ? C2 Ru1 C6 C1 -32.9(8) . . . . ? C4 Ru1 C6 C1 -105.0(9) . . . . ? C5 Ru1 C6 C1 -137.9(14) . . . . ? Cl2 Ru1 C6 C1 56.5(8) . . . . ? Cl1 Ru1 C6 C1 -124.6(12) . . . . ? N1 Ru1 C6 C5 -76.9(10) . . . . ? C3 Ru1 C6 C5 69.6(10) . . . . ? C1 Ru1 C6 C5 137.9(14) . . . . ? C2 Ru1 C6 C5 105.0(11) . . . . ? C4 Ru1 C6 C5 32.9(9) . . . . ? Cl2 Ru1 C6 C5 -165.6(8) . . . . ? Cl1 Ru1 C6 C5 13(2) . . . . ? C3 C4 C8 C9 160.2(17) . . . . ? C5 C4 C8 C9 -15(2) . . . . ? Ru1 C4 C8 C9 74(2) . . . . ? C3 C4 C8 C10 -84(2) . . . . ? C5 C4 C8 C10 101(2) . . . . ? Ru1 C4 C8 C10 -169.7(15) . . . . ? C14 N2 C11 N1 175.3(13) . . . . ? C13 N2 C11 N1 -0.5(15) . . . . ? C12 N1 C11 N2 3.6(15) . . . . ? Ru1 N1 C11 N2 172.7(9) . . . . ? C11 N1 C12 C13 -5.7(17) . . . . ? Ru1 N1 C12 C13 -174.2(12) . . . . ? N1 C12 C13 N2 5.6(19) . . . . ? C14 N2 C13 C12 -179.2(14) . . . . ? C11 N2 C13 C12 -3.2(17) . . . . ? C11 N2 C14 C19 -145.1(15) . . . . ? C13 N2 C14 C19 30(2) . . . . ? C11 N2 C14 C15 31(2) . . . . ? C13 N2 C14 C15 -153.8(14) . . . . ? N2 C14 C15 C16 -179.4(13) . . . . ? C19 C14 C15 C16 -3(2) . . . . ? C14 C15 C16 C17 1(2) . . . . ? C15 C16 C17 C20 179.5(14) . . . . ? C15 C16 C17 C18 1(2) . . . . ? C16 C17 C18 C19 -2(2) . . . . ? C20 C17 C18 C19 179.8(16) . . . . ? C17 C18 C19 C14 0(3) . . . . ? N2 C14 C19 C18 178.5(16) . . . . ? C15 C14 C19 C18 2(3) . . . . ? C16 C17 C20 N3 109(53) . . . . ? C18 C17 C20 N3 -72(54) . . . . ? N4 Ru2 C21 C26 178.1(8) . . . . ? C23 Ru2 C21 C26 104.8(10) . . . . ? C22 Ru2 C21 C26 137.0(13) . . . . ? C25 Ru2 C21 C26 31.9(9) . . . . ? C24 Ru2 C21 C26 70.1(9) . . . . ? Cl4 Ru2 C21 C26 -98.7(9) . . . . ? Cl3 Ru2 C21 C26 -14.6(13) . . . . ? N4 Ru2 C21 C22 41.2(10) . . . . ? C23 Ru2 C21 C22 -32.2(9) . . . . ? C26 Ru2 C21 C22 -137.0(13) . . . . ? C25 Ru2 C21 C22 -105.1(9) . . . . ? C24 Ru2 C21 C22 -66.8(9) . . . . ? Cl4 Ru2 C21 C22 124.3(8) . . . . ? Cl3 Ru2 C21 C22 -151.6(7) . . . . ? N4 Ru2 C21 C27 -59.2(13) . . . . ? C23 Ru2 C21 C27 -132.5(13) . . . . ? C22 Ru2 C21 C27 -100.3(15) . . . . ? C26 Ru2 C21 C27 122.7(16) . . . . ? C25 Ru2 C21 C27 154.6(13) . . . . ? C24 Ru2 C21 C27 -167.2(12) . . . . ? Cl4 Ru2 C21 C27 24.0(11) . . . . ? Cl3 Ru2 C21 C27 108.1(12) . . . . ? C26 C21 C22 C23 8(2) . . . . ? C27 C21 C22 C23 179.7(13) . . . . ? Ru2 C21 C22 C23 56.0(12) . . . . ? C26 C21 C22 Ru2 -47.6(12) . . . . ? C27 C21 C22 Ru2 123.7(10) . . . . ? N4 Ru2 C22 C23 83.8(9) . . . . ? C26 Ru2 C22 C23 -102.0(10) . . . . ? C25 Ru2 C22 C23 -63.8(10) . . . . ? C24 Ru2 C22 C23 -24.7(9) . . . . ? C21 Ru2 C22 C23 -127.9(13) . . . . ? Cl4 Ru2 C22 C23 171.3(8) . . . . ? Cl3 Ru2 C22 C23 -5.8(19) . . . . ? N4 Ru2 C22 C21 -148.3(8) . . . . ? C23 Ru2 C22 C21 127.9(13) . . . . ? C26 Ru2 C22 C21 25.9(9) . . . . ? C25 Ru2 C22 C21 64.1(9) . . . . ? C24 Ru2 C22 C21 103.2(9) . . . . ? Cl4 Ru2 C22 C21 -60.8(9) . . . . ? Cl3 Ru2 C22 C21 122.1(12) . . . . ? C21 C22 C23 C24 -5(2) . . . . ? Ru2 C22 C23 C24 52.7(16) . . . . ? C21 C22 C23 Ru2 -57.6(11) . . . . ? N4 Ru2 C23 C24 123.6(10) . . . . ? C22 Ru2 C23 C24 -138.2(14) . . . . ? C26 Ru2 C23 C24 -70.1(10) . . . . ? C25 Ru2 C23 C24 -32.8(10) . . . . ? C21 Ru2 C23 C24 -106.0(11) . . . . ? Cl4 Ru2 C23 C24 -153.6(8) . . . . ? Cl3 Ru2 C23 C24 39.7(11) . . . . ? N4 Ru2 C23 C22 -98.2(9) . . . . ? C26 Ru2 C23 C22 68.1(9) . . . . ? C25 Ru2 C23 C22 105.4(10) . . . . ? C24 Ru2 C23 C22 138.2(14) . . . . ? C21 Ru2 C23 C22 32.3(9) . . . . ? Cl4 Ru2 C23 C22 -15.4(14) . . . . ? Cl3 Ru2 C23 C22 177.9(7) . . . . ? C22 C23 C24 C28 -176.8(14) . . . . ? Ru2 C23 C24 C28 -125.3(15) . . . . ? C22 C23 C24 C25 3(2) . . . . ? Ru2 C23 C24 C25 54.8(12) . . . . ? C22 C23 C24 Ru2 -51.5(16) . . . . ? N4 Ru2 C24 C23 -61.8(10) . . . . ? C22 Ru2 C24 C23 26.7(9) . . . . ? C26 Ru2 C24 C23 101.5(10) . . . . ? C25 Ru2 C24 C23 128.6(14) . . . . ? C21 Ru2 C24 C23 65.0(10) . . . . ? Cl4 Ru2 C24 C23 112.9(14) . . . . ? Cl3 Ru2 C24 C23 -147.7(9) . . . . ? N4 Ru2 C24 C28 59.6(14) . . . . ? C23 Ru2 C24 C28 121.5(19) . . . . ? C22 Ru2 C24 C28 148.1(16) . . . . ? C26 Ru2 C24 C28 -137.1(14) . . . . ? C25 Ru2 C24 C28 -110.0(16) . . . . ? C21 Ru2 C24 C28 -173.5(15) . . . . ? Cl4 Ru2 C24 C28 -125.6(17) . . . . ? Cl3 Ru2 C24 C28 -26.2(14) . . . . ? N4 Ru2 C24 C25 169.6(8) . . . . ? C23 Ru2 C24 C25 -128.6(14) . . . . ? C22 Ru2 C24 C25 -101.9(9) . . . . ? C26 Ru2 C24 C25 -27.1(8) . . . . ? C21 Ru2 C24 C25 -63.6(9) . . . . ? Cl4 Ru2 C24 C25 -15.7(19) . . . . ? Cl3 Ru2 C24 C25 83.7(8) . . . . ? C23 C24 C25 C26 -5(2) . . . . ? C28 C24 C25 C26 175.0(14) . . . . ? Ru2 C24 C25 C26 49.6(13) . . . . ? C23 C24 C25 Ru2 -54.6(13) . . . . ? C28 C24 C25 Ru2 125.4(12) . . . . ? N4 Ru2 C25 C26 -154.8(8) . . . . ? C23 Ru2 C25 C26 -106.4(10) . . . . ? C22 Ru2 C25 C26 -68.5(9) . . . . ? C24 Ru2 C25 C26 -136.2(13) . . . . ? C21 Ru2 C25 C26 -30.5(8) . . . . ? Cl4 Ru2 C25 C26 38.8(10) . . . . ? Cl3 Ru2 C25 C26 126.4(8) . . . . ? N4 Ru2 C25 C24 -18.6(14) . . . . ? C23 Ru2 C25 C24 29.8(8) . . . . ? C22 Ru2 C25 C24 67.7(8) . . . . ? C26 Ru2 C25 C24 136.2(13) . . . . ? C21 Ru2 C25 C24 105.8(9) . . . . ? Cl4 Ru2 C25 C24 175.0(6) . . . . ? Cl3 Ru2 C25 C24 -97.4(8) . . . . ? C22 C21 C26 C25 -10(2) . . . . ? C27 C21 C26 C25 179.9(13) . . . . ? Ru2 C21 C26 C25 -57.3(12) . . . . ? C22 C21 C26 Ru2 47.0(11) . . . . ? C27 C21 C26 Ru2 -122.7(13) . . . . ? C24 C25 C26 C21 9(2) . . . . ? Ru2 C25 C26 C21 58.5(12) . . . . ? C24 C25 C26 Ru2 -49.7(12) . . . . ? N4 Ru2 C26 C21 -5(2) . . . . ? C23 Ru2 C26 C21 -65.8(9) . . . . ? C22 Ru2 C26 C21 -27.3(8) . . . . ? C25 Ru2 C26 C21 -128.9(13) . . . . ? C24 Ru2 C26 C21 -101.2(9) . . . . ? Cl4 Ru2 C26 C21 81.7(8) . . . . ? Cl3 Ru2 C26 C21 171.6(7) . . . . ? N4 Ru2 C26 C25 123.5(19) . . . . ? C23 Ru2 C26 C25 63.1(9) . . . . ? C22 Ru2 C26 C25 101.6(10) . . . . ? C24 Ru2 C26 C25 27.7(9) . . . . ? C21 Ru2 C26 C25 128.9(13) . . . . ? Cl4 Ru2 C26 C25 -149.4(8) . . . . ? Cl3 Ru2 C26 C25 -59.5(9) . . . . ? C23 C24 C28 C29 14(2) . . . . ? C25 C24 C28 C29 -166.0(15) . . . . ? Ru2 C24 C28 C29 -79.5(16) . . . . ? C23 C24 C28 C30 -117(2) . . . . ? C25 C24 C28 C30 63.3(17) . . . . ? Ru2 C24 C28 C30 149.8(13) . . . . ? C32 N4 C31 N5 3.1(16) . . . . ? Ru2 N4 C31 N5 -170.8(9) . . . . ? C33 N5 C31 N4 0.9(17) . . . . ? C34 N5 C31 N4 -177.8(12) . . . . ? C31 N4 C32 C33 -5.6(16) . . . . ? Ru2 N4 C32 C33 168.4(10) . . . . ? C31 N5 C33 C32 -4.1(16) . . . . ? C34 N5 C33 C32 174.5(13) . . . . ? N4 C32 C33 N5 5.9(16) . . . . ? C33 N5 C34 C39 145.7(15) . . . . ? C31 N5 C34 C39 -36(2) . . . . ? C33 N5 C34 C35 -32(2) . . . . ? C31 N5 C34 C35 146.0(13) . . . . ? C39 C34 C35 C36 2(2) . . . . ? N5 C34 C35 C36 180.0(12) . . . . ? C34 C35 C36 C37 2(2) . . . . ? C35 C36 C37 C38 -2(2) . . . . ? C35 C36 C37 C40 -176.3(13) . . . . ? C36 C37 C38 C39 -1(2) . . . . ? C40 C37 C38 C39 172.7(14) . . . . ? C37 C38 C39 C34 4(2) . . . . ? C35 C34 C39 C38 -5(2) . . . . ? N5 C34 C39 C38 177.1(13) . . . . ? C36 C37 C40 N6 -8(100) . . . . ? C38 C37 C40 N6 178(100) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C6 H6 Cl3 0.93 2.80 3.639(15) 150.4 1_455 C22 H22 Cl1 0.93 2.73 3.611(15) 158.0 1 C25 H25 N3 0.93 2.59 3.37(2) 141.6 1_654 C27 H27B Cl1 0.96 2.82 3.748(17) 162.2 1 C27 H27C Cl4 0.96 2.81 3.392(17) 120.2 . C32 H32 Cl3 0.93 2.81 3.204(15) 107.1 . _diffrn_measured_fraction_theta_max 0.899 _diffrn_reflns_theta_full 24.92 _diffrn_measured_fraction_theta_full 0.899 _refine_diff_density_max 0.634 _refine_diff_density_min -0.771 _refine_diff_density_rms 0.073