# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Baiquan Wang' _publ_contact_author_email BQWANG@NANKAI.EDU.CN _publ_section_title ; Reactions of Indenyl-Functionalized Imidazolium salts and N-heterocyclic Carbenes with [Ru3(CO)12] ; loop_ _publ_author_name 'Baiquan Wang.' 'Bin Cheng.' 'Bin Li.' 'Feng Luo.' 'Hai-Bin Song.' ; Shansheng Xu ; 'Congying Zhang.' # Attachment 'Dalton_Indene-NHC_CCDC726840-726843.cif' data_726840 _database_code_depnum_ccdc_archive 'CCDC 726840' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28.25 H31.5 Br Cl2.5 N2 O Ru' _chemical_formula_sum 'C28.25 H31.5 Br Cl2.5 N2 O Ru' _chemical_formula_weight 684.66 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' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.291(3) _cell_length_b 27.990(7) _cell_length_c 18.336(4) _cell_angle_alpha 90.00 _cell_angle_beta 96.283(2) _cell_angle_gamma 90.00 _cell_volume 5760(2) _cell_formula_units_Z 8 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 11455 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.9 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.579 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2756 _exptl_absorpt_coefficient_mu 2.188 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8109 _exptl_absorpt_correction_T_max 0.9176 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 53987 _diffrn_reflns_av_R_equivalents 0.0676 _diffrn_reflns_av_sigmaI/netI 0.0620 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 27.88 _reflns_number_total 13739 _reflns_number_gt 11338 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'CrystalStructure 3.7.0' _refine_special_details ; solvent CH2Cl2 disordered, C-Cl bonds were refined as 1.72A, and some atoms'thermal parameters were restained to be isotropic. 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^)+(0.0433P)^2^+7.0649P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00081(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 13739 _refine_ls_number_parameters 695 _refine_ls_number_restraints 84 _refine_ls_R_factor_all 0.0668 _refine_ls_R_factor_gt 0.0509 _refine_ls_wR_factor_ref 0.1129 _refine_ls_wR_factor_gt 0.1058 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.089 _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 0.26058(3) 0.514661(11) 0.317720(16) 0.01657(8) Uani 1 1 d . . . Ru2 Ru 0.16973(3) 0.764736(11) 0.815878(16) 0.01820(9) Uani 1 1 d . . . Br1 Br 0.24245(3) 0.450262(14) 0.41449(2) 0.02031(10) Uani 1 1 d . . . Br2 Br 0.05063(4) 0.837269(15) 0.76743(2) 0.02738(11) Uani 1 1 d . . . O1 O 0.2095(3) 0.44613(13) 0.19187(19) 0.0458(9) Uani 1 1 d . . . O2 O -0.0262(3) 0.69359(12) 0.77358(17) 0.0359(8) Uani 1 1 d . . . N1 N 0.5030(3) 0.52706(11) 0.39618(16) 0.0164(6) Uani 1 1 d . . . N2 N 0.5234(3) 0.48767(11) 0.29777(17) 0.0185(7) Uani 1 1 d . . . N3 N 0.1759(3) 0.82105(11) 0.95310(17) 0.0189(7) Uani 1 1 d . . . N4 N 0.0441(3) 0.76623(11) 0.95904(17) 0.0173(7) Uani 1 1 d . . . C1 C 0.2327(4) 0.47117(16) 0.2416(2) 0.0268(9) Uani 1 1 d . . . C2 C 0.0965(4) 0.56354(15) 0.3170(2) 0.0255(9) Uani 1 1 d . . . C3 C -0.0215(4) 0.54599(17) 0.3192(3) 0.0379(12) Uani 1 1 d . . . H3 H -0.0704 0.5383 0.2753 0.045 Uiso 1 1 calc R . . C4 C -0.0627(4) 0.54049(19) 0.3859(3) 0.0471(14) Uani 1 1 d . . . H4 H -0.1415 0.5290 0.3877 0.057 Uiso 1 1 calc R . . C5 C 0.0073(4) 0.55127(17) 0.4523(3) 0.0410(13) Uani 1 1 d . . . H5 H -0.0259 0.5479 0.4975 0.049 Uiso 1 1 calc R . . C6 C 0.1217(4) 0.56646(15) 0.4528(3) 0.0275(9) Uani 1 1 d . . . H6 H 0.1692 0.5725 0.4979 0.033 Uiso 1 1 calc R . . C7 C 0.1696(3) 0.57324(13) 0.3847(2) 0.0195(8) Uani 1 1 d . . . C8 C 0.2850(3) 0.58782(13) 0.3688(2) 0.0186(8) Uani 1 1 d . . . C9 C 0.2812(4) 0.58993(14) 0.2905(2) 0.0236(9) Uani 1 1 d . . . H9 H 0.3442 0.6005 0.2642 0.028 Uiso 1 1 calc R . . C10 C 0.1679(4) 0.57372(15) 0.2586(2) 0.0276(9) Uani 1 1 d . . . H10 H 0.1436 0.5702 0.2076 0.033 Uiso 1 1 calc R . . C11 C 0.3902(3) 0.59901(14) 0.4240(2) 0.0217(8) Uani 1 1 d . . . H11A H 0.3631 0.6177 0.4648 0.026 Uiso 1 1 calc R . . H11B H 0.4480 0.6187 0.4004 0.026 Uiso 1 1 calc R . . C12 C 0.4512(3) 0.55343(14) 0.4542(2) 0.0201(8) Uani 1 1 d . . . H12A H 0.5149 0.5617 0.4937 0.024 Uiso 1 1 calc R . . H12B H 0.3925 0.5329 0.4756 0.024 Uiso 1 1 calc R . . C13 C 0.6237(3) 0.52149(14) 0.3936(2) 0.0223(8) Uani 1 1 d . . . H13 H 0.6856 0.5328 0.4286 0.027 Uiso 1 1 calc R . . C14 C 0.6373(3) 0.49701(15) 0.3321(2) 0.0234(9) Uani 1 1 d . . . H14 H 0.7105 0.4878 0.3152 0.028 Uiso 1 1 calc R . . C15 C 0.4393(3) 0.50675(13) 0.3365(2) 0.0163(7) Uani 1 1 d . . . C16 C 0.5063(3) 0.46377(14) 0.2276(2) 0.0181(8) Uani 1 1 d . . . C17 C 0.5194(4) 0.49025(15) 0.1650(2) 0.0239(9) Uani 1 1 d . . . C18 C 0.5179(4) 0.46521(16) 0.0989(2) 0.0288(10) Uani 1 1 d . . . H18 H 0.5290 0.4821 0.0552 0.035 Uiso 1 1 calc R . . C19 C 0.5008(4) 0.41670(16) 0.0960(2) 0.0292(10) Uani 1 1 d . . . H19 H 0.4997 0.4004 0.0505 0.035 Uiso 1 1 calc R . . C20 C 0.4851(3) 0.39118(15) 0.1592(2) 0.0224(8) Uani 1 1 d . . . H20 H 0.4734 0.3576 0.1564 0.027 Uiso 1 1 calc R . . C21 C 0.4864(3) 0.41432(14) 0.2268(2) 0.0187(8) Uani 1 1 d . . . C22 C 0.4649(4) 0.38730(14) 0.2961(2) 0.0229(9) Uani 1 1 d . . . H22 H 0.4152 0.4082 0.3249 0.028 Uiso 1 1 calc R . . C23 C 0.5826(4) 0.37775(16) 0.3443(2) 0.0297(10) Uani 1 1 d . . . H23A H 0.6353 0.3587 0.3166 0.045 Uiso 1 1 calc R . . H23B H 0.5664 0.3602 0.3883 0.045 Uiso 1 1 calc R . . H23C H 0.6212 0.4082 0.3585 0.045 Uiso 1 1 calc R . . C24 C 0.3963(4) 0.34104(16) 0.2796(2) 0.0319(10) Uani 1 1 d . . . H24A H 0.3221 0.3479 0.2484 0.048 Uiso 1 1 calc R . . H24B H 0.3777 0.3266 0.3256 0.048 Uiso 1 1 calc R . . H24C H 0.4450 0.3189 0.2541 0.048 Uiso 1 1 calc R . . C25 C 0.5328(4) 0.54432(15) 0.1660(2) 0.0305(10) Uani 1 1 d . . . H25 H 0.5333 0.5553 0.2180 0.037 Uiso 1 1 calc R . . C26 C 0.4267(5) 0.56792(17) 0.1206(3) 0.0376(11) Uani 1 1 d . . . H26A H 0.4275 0.5595 0.0688 0.056 Uiso 1 1 calc R . . H26B H 0.4323 0.6027 0.1262 0.056 Uiso 1 1 calc R . . H26C H 0.3523 0.5567 0.1378 0.056 Uiso 1 1 calc R . . C27 C 0.6497(5) 0.5605(2) 0.1386(3) 0.0535(15) Uani 1 1 d . . . H27A H 0.7170 0.5463 0.1693 0.080 Uiso 1 1 calc R . . H27B H 0.6554 0.5954 0.1412 0.080 Uiso 1 1 calc R . . H27C H 0.6514 0.5501 0.0876 0.080 Uiso 1 1 calc R . . C28 C 0.0455(4) 0.72219(16) 0.7906(2) 0.0257(9) Uani 1 1 d . . . C29 C 0.3191(4) 0.74958(15) 0.7410(2) 0.0229(9) Uani 1 1 d . . . C30 C 0.3048(4) 0.74712(16) 0.6631(2) 0.0264(9) Uani 1 1 d . . . H30 H 0.2833 0.7178 0.6391 0.032 Uiso 1 1 calc R . . C31 C 0.3221(4) 0.78688(16) 0.6234(2) 0.0293(10) Uani 1 1 d . . . H31 H 0.3152 0.7851 0.5713 0.035 Uiso 1 1 calc R . . C32 C 0.3506(4) 0.83122(17) 0.6591(3) 0.0317(10) Uani 1 1 d . . . H32 H 0.3615 0.8586 0.6299 0.038 Uiso 1 1 calc R . . C33 C 0.3629(4) 0.83586(16) 0.7338(2) 0.0277(9) Uani 1 1 d . . . H33 H 0.3801 0.8660 0.7564 0.033 Uiso 1 1 calc R . . C34 C 0.3493(3) 0.79418(16) 0.7769(2) 0.0247(9) Uani 1 1 d . . . C35 C 0.3573(3) 0.78734(16) 0.8553(2) 0.0244(9) Uani 1 1 d . . . C36 C 0.3395(4) 0.73761(15) 0.8674(2) 0.0252(9) Uani 1 1 d . . . H36 H 0.3459 0.7224 0.9140 0.030 Uiso 1 1 calc R . . C37 C 0.3104(4) 0.71417(16) 0.7985(2) 0.0261(9) Uani 1 1 d . . . H37 H 0.2894 0.6815 0.7915 0.031 Uiso 1 1 calc R . . C38 C 0.3807(4) 0.82491(16) 0.9136(2) 0.0284(9) Uani 1 1 d . . . H38A H 0.4406 0.8477 0.8987 0.034 Uiso 1 1 calc R . . H38B H 0.4147 0.8095 0.9599 0.034 Uiso 1 1 calc R . . C39 C 0.2683(4) 0.85237(15) 0.9276(2) 0.0249(9) Uani 1 1 d . . . H39A H 0.2897 0.8774 0.9649 0.030 Uiso 1 1 calc R . . H39B H 0.2355 0.8684 0.8817 0.030 Uiso 1 1 calc R . . C40 C 0.1317(3) 0.82653(15) 1.0199(2) 0.0223(8) Uani 1 1 d . . . H40 H 0.1547 0.8502 1.0559 0.027 Uiso 1 1 calc R . . C41 C 0.0495(4) 0.79197(14) 1.0243(2) 0.0222(8) Uani 1 1 d . . . H41 H 0.0042 0.7863 1.0641 0.027 Uiso 1 1 calc R . . C42 C 0.1227(3) 0.78404(14) 0.9148(2) 0.0180(8) Uani 1 1 d . . . C43 C -0.0312(3) 0.72448(14) 0.9462(2) 0.0194(8) Uani 1 1 d . . . C44 C -0.1499(3) 0.73090(14) 0.9156(2) 0.0197(8) Uani 1 1 d . . . C45 C -0.2220(4) 0.69023(15) 0.9087(2) 0.0255(9) Uani 1 1 d . . . H45 H -0.3029 0.6933 0.8888 0.031 Uiso 1 1 calc R . . C46 C -0.1785(4) 0.64579(15) 0.9302(2) 0.0280(9) Uani 1 1 d . . . H46 H -0.2290 0.6186 0.9248 0.034 Uiso 1 1 calc R . . C47 C -0.0605(4) 0.64102(15) 0.9598(2) 0.0277(9) Uani 1 1 d . . . H47 H -0.0311 0.6102 0.9742 0.033 Uiso 1 1 calc R . . C48 C 0.0157(4) 0.68002(14) 0.9689(2) 0.0230(8) Uani 1 1 d . . . C49 C 0.1434(4) 0.67379(16) 1.0035(2) 0.0274(9) Uani 1 1 d . . . H49 H 0.1857 0.7050 1.0001 0.033 Uiso 1 1 calc R . . C50 C 0.1468(4) 0.66044(19) 1.0851(3) 0.0395(12) Uani 1 1 d . . . H50A H 0.1077 0.6856 1.1110 0.059 Uiso 1 1 calc R . . H50B H 0.2298 0.6572 1.1065 0.059 Uiso 1 1 calc R . . H50C H 0.1050 0.6301 1.0897 0.059 Uiso 1 1 calc R . . C51 C 0.2091(4) 0.63590(17) 0.9621(3) 0.0394(12) Uani 1 1 d . . . H51A H 0.1700 0.6049 0.9656 0.059 Uiso 1 1 calc R . . H51B H 0.2921 0.6336 0.9840 0.059 Uiso 1 1 calc R . . H51C H 0.2071 0.6451 0.9105 0.059 Uiso 1 1 calc R . . C52 C -0.2022(4) 0.77939(15) 0.8929(2) 0.0232(9) Uani 1 1 d . . . H52 H -0.1349 0.8025 0.8918 0.028 Uiso 1 1 calc R . . C53 C -0.2823(4) 0.79709(16) 0.9502(3) 0.0337(11) Uani 1 1 d . . . H53A H -0.3450 0.7735 0.9553 0.051 Uiso 1 1 calc R . . H53B H -0.3185 0.8277 0.9342 0.051 Uiso 1 1 calc R . . H53C H -0.2341 0.8013 0.9976 0.051 Uiso 1 1 calc R . . C54 C -0.2718(5) 0.77819(18) 0.8163(3) 0.0397(12) Uani 1 1 d . . . H54A H -0.2210 0.7650 0.7811 0.060 Uiso 1 1 calc R . . H54B H -0.2959 0.8107 0.8014 0.060 Uiso 1 1 calc R . . H54C H -0.3427 0.7581 0.8172 0.060 Uiso 1 1 calc R . . C55 C 0.0223(4) 0.59172(19) 0.6997(3) 0.0399(12) Uani 1 1 d . . . H55A H -0.0367 0.6114 0.7225 0.048 Uiso 1 1 calc R . . H55B H -0.0183 0.5624 0.6798 0.048 Uiso 1 1 calc R . . C56 C 0.5054(5) 0.73729(19) 0.1047(3) 0.0434(13) Uani 1 1 d . . . H56A H 0.5627 0.7636 0.1002 0.052 Uiso 1 1 calc R . . H56B H 0.5249 0.7223 0.1534 0.052 Uiso 1 1 calc R . . Cl1 Cl 0.07624(13) 0.62423(6) 0.62734(8) 0.0555(4) Uani 1 1 d . . . Cl2 Cl 0.13947(13) 0.57595(6) 0.76705(8) 0.0560(4) Uani 1 1 d . . . Cl3 Cl 0.52148(12) 0.69464(5) 0.03617(7) 0.0446(3) Uani 1 1 d . . . Cl4 Cl 0.35961(12) 0.76100(6) 0.09887(8) 0.0514(3) Uani 1 1 d . . . Cl5 Cl 1.0164(12) 0.4875(4) -0.0692(7) 0.106(4) Uani 0.216(3) 1 d PDU . 1 Cl6 Cl 0.9065(14) 0.5002(6) 0.0611(8) 0.126(3) Uani 0.216(3) 1 d PDU . 1 C57 C 0.8877(16) 0.4997(14) -0.0334(9) 0.089(4) Uani 0.216(3) 1 d PDU . 1 H57A H 0.8289 0.4763 -0.0504 0.107 Uiso 0.216(3) 1 d PR . 1 H57B H 0.8586 0.5305 -0.0503 0.107 Uiso 0.216(3) 1 d PR . 1 Cl5' Cl 0.8133(5) 0.50858(18) -0.0172(3) 0.0515(15) Uani 0.284(3) 1 d PDU . 2 Cl6' Cl 0.9529(4) 0.54086(18) 0.1102(3) 0.0454(14) Uani 0.284(3) 1 d PDU . 2 C57' C 0.9494(19) 0.5035(14) 0.0359(15) 0.119(4) Uani 0.284(3) 1 d PDU . 2 H57C H 1.0104 0.5135 0.0066 0.143 Uiso 0.284(3) 1 d PR . 2 H57D H 0.9650 0.4710 0.0507 0.143 Uiso 0.284(3) 1 d PRU . 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 0.01529(15) 0.01860(17) 0.01532(15) -0.00037(12) -0.00057(11) 0.00039(12) Ru2 0.01970(16) 0.01987(18) 0.01531(15) -0.00064(12) 0.00312(11) 0.00262(12) Br1 0.01983(19) 0.0215(2) 0.01968(19) 0.00153(15) 0.00257(14) -0.00081(15) Br2 0.0290(2) 0.0274(2) 0.0261(2) 0.00371(17) 0.00417(17) 0.00890(18) O1 0.0321(18) 0.062(2) 0.041(2) -0.0361(18) -0.0058(15) -0.0025(16) O2 0.0394(19) 0.037(2) 0.0316(17) -0.0116(15) 0.0068(14) -0.0122(15) N1 0.0136(15) 0.0203(17) 0.0151(15) 0.0004(13) 0.0006(12) -0.0002(13) N2 0.0175(16) 0.0215(18) 0.0164(15) -0.0022(13) 0.0014(12) 0.0003(13) N3 0.0208(16) 0.0180(17) 0.0183(16) -0.0022(13) 0.0041(13) -0.0040(13) N4 0.0175(16) 0.0177(17) 0.0165(15) -0.0004(13) 0.0017(12) -0.0017(13) C1 0.018(2) 0.033(3) 0.029(2) -0.0026(19) 0.0002(16) 0.0002(17) C2 0.019(2) 0.020(2) 0.035(2) -0.0037(18) -0.0047(17) 0.0073(16) C3 0.020(2) 0.034(3) 0.057(3) -0.015(2) -0.008(2) 0.0050(19) C4 0.014(2) 0.050(3) 0.081(4) -0.021(3) 0.017(2) -0.005(2) C5 0.034(3) 0.032(3) 0.062(3) -0.008(2) 0.027(2) 0.003(2) C6 0.029(2) 0.020(2) 0.036(2) -0.0016(18) 0.0108(19) 0.0027(17) C7 0.0177(19) 0.0123(19) 0.028(2) 0.0005(15) 0.0007(15) 0.0046(15) C8 0.023(2) 0.0125(19) 0.0200(18) -0.0002(15) 0.0024(15) 0.0021(15) C9 0.028(2) 0.016(2) 0.026(2) 0.0026(16) 0.0017(17) -0.0010(17) C10 0.034(2) 0.022(2) 0.025(2) 0.0034(17) -0.0082(18) 0.0038(18) C11 0.022(2) 0.021(2) 0.0214(19) -0.0049(16) 0.0009(16) -0.0007(16) C12 0.024(2) 0.023(2) 0.0134(17) -0.0060(15) 0.0032(15) -0.0037(16) C13 0.0181(19) 0.026(2) 0.023(2) -0.0028(17) 0.0011(15) -0.0035(16) C14 0.0147(18) 0.033(2) 0.024(2) -0.0020(17) 0.0045(15) 0.0002(16) C15 0.0179(18) 0.016(2) 0.0152(17) -0.0004(14) 0.0007(14) -0.0010(15) C16 0.0172(18) 0.023(2) 0.0142(17) -0.0021(15) 0.0007(14) 0.0026(15) C17 0.027(2) 0.025(2) 0.0198(19) -0.0029(17) 0.0023(16) -0.0011(17) C18 0.040(3) 0.031(3) 0.0162(19) 0.0018(17) 0.0043(17) -0.001(2) C19 0.038(2) 0.031(3) 0.020(2) -0.0061(18) 0.0060(18) 0.003(2) C20 0.025(2) 0.022(2) 0.0207(19) -0.0015(16) 0.0028(16) 0.0014(17) C21 0.0149(18) 0.024(2) 0.0173(18) 0.0001(15) 0.0017(14) 0.0011(15) C22 0.031(2) 0.020(2) 0.0181(18) 0.0004(16) 0.0060(16) 0.0019(17) C23 0.035(2) 0.027(2) 0.027(2) 0.0047(18) 0.0016(18) 0.0053(19) C24 0.043(3) 0.030(3) 0.024(2) 0.0000(18) 0.0062(19) -0.009(2) C25 0.046(3) 0.023(2) 0.022(2) -0.0007(17) 0.0036(19) -0.005(2) C26 0.060(3) 0.026(3) 0.025(2) 0.0058(19) 0.000(2) 0.001(2) C27 0.059(4) 0.043(3) 0.061(4) -0.002(3) 0.016(3) -0.019(3) C28 0.027(2) 0.033(3) 0.0180(19) -0.0024(17) 0.0047(16) 0.0070(19) C29 0.022(2) 0.027(2) 0.0199(19) -0.0014(16) 0.0059(16) 0.0076(17) C30 0.025(2) 0.031(2) 0.024(2) 0.0013(18) 0.0063(17) 0.0088(18) C31 0.029(2) 0.036(3) 0.024(2) 0.0023(19) 0.0084(18) 0.0067(19) C32 0.030(2) 0.032(3) 0.034(2) 0.010(2) 0.0131(19) 0.0050(19) C33 0.028(2) 0.024(2) 0.033(2) -0.0010(18) 0.0128(18) 0.0005(18) C34 0.0151(19) 0.035(3) 0.025(2) -0.0005(18) 0.0054(16) 0.0056(17) C35 0.0124(18) 0.034(3) 0.026(2) -0.0004(18) 0.0009(15) 0.0021(16) C36 0.022(2) 0.036(3) 0.0179(19) 0.0023(17) 0.0031(16) 0.0091(18) C37 0.026(2) 0.029(2) 0.023(2) 0.0036(17) 0.0058(17) 0.0130(18) C38 0.026(2) 0.036(3) 0.023(2) -0.0040(18) 0.0026(17) -0.0063(19) C39 0.027(2) 0.025(2) 0.024(2) -0.0039(17) 0.0078(17) -0.0068(17) C40 0.023(2) 0.025(2) 0.0191(19) -0.0032(16) 0.0032(15) 0.0023(17) C41 0.027(2) 0.022(2) 0.0192(19) -0.0050(16) 0.0070(16) 0.0006(17) C42 0.0188(19) 0.017(2) 0.0186(18) -0.0015(15) 0.0033(15) 0.0030(15) C43 0.023(2) 0.020(2) 0.0158(18) -0.0028(15) 0.0062(15) -0.0041(16) C44 0.023(2) 0.019(2) 0.0176(18) -0.0029(15) 0.0037(15) -0.0006(16) C45 0.024(2) 0.027(2) 0.026(2) -0.0040(17) 0.0046(17) -0.0024(17) C46 0.031(2) 0.021(2) 0.031(2) -0.0030(18) -0.0007(18) -0.0076(18) C47 0.039(2) 0.018(2) 0.027(2) -0.0008(17) 0.0049(19) 0.0019(18) C48 0.026(2) 0.021(2) 0.0215(19) -0.0014(16) 0.0017(16) 0.0022(17) C49 0.024(2) 0.027(2) 0.030(2) 0.0044(18) 0.0011(17) 0.0052(18) C50 0.036(3) 0.050(3) 0.031(2) 0.008(2) -0.002(2) 0.002(2) C51 0.034(3) 0.030(3) 0.055(3) 0.000(2) 0.009(2) 0.004(2) C52 0.023(2) 0.022(2) 0.025(2) 0.0007(17) 0.0037(16) -0.0037(17) C53 0.031(2) 0.022(2) 0.050(3) 0.002(2) 0.014(2) 0.0036(19) C54 0.048(3) 0.034(3) 0.034(3) 0.003(2) -0.011(2) -0.002(2) C55 0.027(2) 0.044(3) 0.048(3) -0.014(2) 0.000(2) -0.003(2) C56 0.046(3) 0.046(3) 0.034(3) 0.003(2) -0.014(2) 0.004(2) Cl1 0.0510(8) 0.0637(10) 0.0537(8) -0.0121(7) 0.0137(7) -0.0063(7) Cl2 0.0469(8) 0.0651(10) 0.0536(8) -0.0200(7) -0.0058(6) 0.0056(7) Cl3 0.0488(7) 0.0467(8) 0.0358(6) 0.0011(6) -0.0064(5) -0.0064(6) Cl4 0.0393(7) 0.0691(10) 0.0439(7) -0.0036(7) -0.0040(6) -0.0034(6) Cl5 0.124(6) 0.089(6) 0.096(6) 0.022(5) -0.022(5) -0.041(5) Cl6 0.140(6) 0.112(5) 0.123(6) -0.002(5) 0.007(5) 0.019(5) C57 0.102(7) 0.072(7) 0.091(7) 0.010(6) -0.005(6) -0.018(6) Cl5' 0.064(3) 0.050(3) 0.040(3) -0.006(2) 0.002(2) -0.009(2) Cl6' 0.030(2) 0.047(3) 0.056(3) 0.005(2) -0.0097(19) -0.0066(19) C57' 0.129(6) 0.106(6) 0.123(6) 0.005(5) 0.013(5) -0.003(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C1 1.853(4) . ? Ru1 C15 2.022(4) . ? Ru1 C10 2.181(4) . ? Ru1 C9 2.183(4) . ? Ru1 C8 2.256(4) . ? Ru1 C2 2.302(4) . ? Ru1 C7 2.351(4) . ? Ru1 Br1 2.5531(6) . ? Ru2 C28 1.860(5) . ? Ru2 C42 2.018(4) . ? Ru2 C37 2.177(4) . ? Ru2 C36 2.179(4) . ? Ru2 C35 2.253(4) . ? Ru2 C29 2.327(4) . ? Ru2 C34 2.370(4) . ? Ru2 Br2 2.5412(7) . ? O1 C1 1.157(5) . ? O2 C28 1.156(5) . ? N1 C15 1.366(5) . ? N1 C13 1.378(5) . ? N1 C12 1.468(5) . ? N2 C15 1.356(5) . ? N2 C14 1.393(5) . ? N2 C16 1.444(5) . ? N3 C42 1.355(5) . ? N3 C40 1.381(5) . ? N3 C39 1.477(5) . ? N4 C42 1.361(5) . ? N4 C41 1.391(5) . ? N4 C43 1.449(5) . ? C2 C3 1.425(6) . ? C2 C10 1.437(6) . ? C2 C7 1.440(6) . ? C3 C4 1.364(7) . ? C3 H3 0.9500 . ? C4 C5 1.410(8) . ? C4 H4 0.9500 . ? C5 C6 1.359(6) . ? C5 H5 0.9500 . ? C6 C7 1.427(6) . ? C6 H6 0.9500 . ? C7 C8 1.424(5) . ? C8 C9 1.433(5) . ? C8 C11 1.506(5) . ? C9 C10 1.422(6) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.526(5) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.342(5) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C16 C17 1.388(5) . ? C16 C21 1.402(5) . ? C17 C18 1.399(6) . ? C17 C25 1.521(6) . ? C18 C19 1.372(6) . ? C18 H18 0.9500 . ? C19 C20 1.389(6) . ? C19 H19 0.9500 . ? C20 C21 1.397(5) . ? C20 H20 0.9500 . ? C21 C22 1.521(5) . ? C22 C24 1.522(6) . ? C22 C23 1.536(6) . ? 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 . ? C25 C27 1.531(7) . ? C25 C26 1.532(7) . ? C25 H25 1.0000 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C29 C30 1.422(6) . ? C29 C34 1.435(6) . ? C29 C37 1.458(6) . ? C30 C31 1.356(6) . ? C30 H30 0.9500 . ? C31 C32 1.423(6) . ? C31 H31 0.9500 . ? C32 C33 1.368(6) . ? C32 H32 0.9500 . ? C33 C34 1.427(6) . ? C33 H33 0.9500 . ? C34 C35 1.443(6) . ? C35 C36 1.427(6) . ? C35 C38 1.503(6) . ? C36 C37 1.430(6) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 C39 1.529(6) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.349(6) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C43 C48 1.397(6) . ? C43 C44 1.407(5) . ? C44 C45 1.397(6) . ? C44 C52 1.520(6) . ? C45 C46 1.379(6) . ? C45 H45 0.9500 . ? C46 C47 1.389(6) . ? C46 H46 0.9500 . ? C47 C48 1.389(6) . ? C47 H47 0.9500 . ? C48 C49 1.521(6) . ? C49 C50 1.538(6) . ? C49 C51 1.540(6) . ? C49 H49 1.0000 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 C54 1.534(6) . ? C52 C53 1.540(6) . ? C52 H52 1.0000 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 Cl2 1.763(5) . ? C55 Cl1 1.771(5) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 Cl3 1.757(5) . ? C56 Cl4 1.767(5) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? 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 C1 Ru1 C15 98.06(16) . . ? C1 Ru1 C10 95.21(18) . . ? C15 Ru1 C10 125.70(16) . . ? C1 Ru1 C9 118.38(18) . . ? C15 Ru1 C9 90.88(15) . . ? C10 Ru1 C9 38.03(15) . . ? C1 Ru1 C8 155.80(17) . . ? C15 Ru1 C8 87.40(14) . . ? C10 Ru1 C8 63.17(15) . . ? C9 Ru1 C8 37.63(14) . . ? C1 Ru1 C2 108.40(17) . . ? C15 Ru1 C2 148.63(15) . . ? C10 Ru1 C2 37.26(16) . . ? C9 Ru1 C2 62.02(15) . . ? C8 Ru1 C2 61.62(14) . . ? C1 Ru1 C7 143.49(16) . . ? C15 Ru1 C7 118.20(14) . . ? C10 Ru1 C7 61.14(15) . . ? C9 Ru1 C7 60.64(14) . . ? C8 Ru1 C7 35.95(13) . . ? C2 Ru1 C7 36.03(14) . . ? C1 Ru1 Br1 92.29(14) . . ? C15 Ru1 Br1 87.64(10) . . ? C10 Ru1 Br1 144.09(12) . . ? C9 Ru1 Br1 149.17(11) . . ? C8 Ru1 Br1 111.56(10) . . ? C2 Ru1 Br1 107.35(11) . . ? C7 Ru1 Br1 93.25(10) . . ? C28 Ru2 C42 97.47(16) . . ? C28 Ru2 C37 95.15(18) . . ? C42 Ru2 C37 125.00(15) . . ? C28 Ru2 C36 119.26(18) . . ? C42 Ru2 C36 90.52(15) . . ? C37 Ru2 C36 38.32(15) . . ? C28 Ru2 C35 156.48(17) . . ? C42 Ru2 C35 88.12(15) . . ? C37 Ru2 C35 63.51(16) . . ? C36 Ru2 C35 37.53(16) . . ? C28 Ru2 C29 108.16(16) . . ? C42 Ru2 C29 149.07(15) . . ? C37 Ru2 C29 37.58(15) . . ? C36 Ru2 C29 62.12(14) . . ? C35 Ru2 C29 61.56(15) . . ? C28 Ru2 C34 142.59(16) . . ? C42 Ru2 C34 119.71(15) . . ? C37 Ru2 C34 61.31(16) . . ? C36 Ru2 C34 60.72(15) . . ? C35 Ru2 C34 36.27(14) . . ? C29 Ru2 C34 35.56(15) . . ? C28 Ru2 Br2 93.94(13) . . ? C42 Ru2 Br2 85.35(11) . . ? C37 Ru2 Br2 146.61(11) . . ? C36 Ru2 Br2 146.80(12) . . ? C35 Ru2 Br2 109.32(11) . . ? C29 Ru2 Br2 109.23(10) . . ? C34 Ru2 Br2 93.11(10) . . ? C15 N1 C13 111.2(3) . . ? C15 N1 C12 125.0(3) . . ? C13 N1 C12 123.8(3) . . ? C15 N2 C14 110.7(3) . . ? C15 N2 C16 128.0(3) . . ? C14 N2 C16 121.1(3) . . ? C42 N3 C40 111.2(3) . . ? C42 N3 C39 125.3(3) . . ? C40 N3 C39 123.5(3) . . ? C42 N4 C41 110.7(3) . . ? C42 N4 C43 127.4(3) . . ? C41 N4 C43 121.8(3) . . ? O1 C1 Ru1 175.4(4) . . ? C3 C2 C10 133.8(4) . . ? C3 C2 C7 119.3(4) . . ? C10 C2 C7 106.8(4) . . ? C3 C2 Ru1 123.3(3) . . ? C10 C2 Ru1 66.8(2) . . ? C7 C2 Ru1 73.8(2) . . ? C4 C3 C2 118.5(4) . . ? C4 C3 H3 120.8 . . ? C2 C3 H3 120.8 . . ? C3 C4 C5 122.4(4) . . ? C3 C4 H4 118.8 . . ? C5 C4 H4 118.8 . . ? C6 C5 C4 121.0(5) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? C5 C6 C7 119.2(4) . . ? C5 C6 H6 120.4 . . ? C7 C6 H6 120.4 . . ? C8 C7 C6 131.2(4) . . ? C8 C7 C2 109.2(3) . . ? C6 C7 C2 119.5(4) . . ? C8 C7 Ru1 68.4(2) . . ? C6 C7 Ru1 126.4(3) . . ? C2 C7 Ru1 70.1(2) . . ? C7 C8 C9 106.7(3) . . ? C7 C8 C11 126.5(3) . . ? C9 C8 C11 126.8(3) . . ? C7 C8 Ru1 75.6(2) . . ? C9 C8 Ru1 68.4(2) . . ? C11 C8 Ru1 121.3(3) . . ? C10 C9 C8 109.0(4) . . ? C10 C9 Ru1 70.9(2) . . ? C8 C9 Ru1 74.0(2) . . ? C10 C9 H9 125.5 . . ? C8 C9 H9 125.5 . . ? Ru1 C9 H9 121.3 . . ? C9 C10 C2 108.0(4) . . ? C9 C10 Ru1 71.1(2) . . ? C2 C10 Ru1 76.0(2) . . ? C9 C10 H10 126.0 . . ? C2 C10 H10 126.0 . . ? Ru1 C10 H10 118.9 . . ? C8 C11 C12 111.2(3) . . ? C8 C11 H11A 109.4 . . ? C12 C11 H11A 109.4 . . ? C8 C11 H11B 109.4 . . ? C12 C11 H11B 109.4 . . ? H11A C11 H11B 108.0 . . ? N1 C12 C11 110.9(3) . . ? N1 C12 H12A 109.5 . . ? C11 C12 H12A 109.5 . . ? N1 C12 H12B 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 108.0 . . ? C14 C13 N1 106.9(3) . . ? C14 C13 H13 126.5 . . ? N1 C13 H13 126.5 . . ? C13 C14 N2 106.9(3) . . ? C13 C14 H14 126.5 . . ? N2 C14 H14 126.5 . . ? N2 C15 N1 104.2(3) . . ? N2 C15 Ru1 134.2(3) . . ? N1 C15 Ru1 121.3(3) . . ? C17 C16 C21 123.3(3) . . ? C17 C16 N2 118.3(3) . . ? C21 C16 N2 118.2(3) . . ? C16 C17 C18 117.2(4) . . ? C16 C17 C25 122.7(4) . . ? C18 C17 C25 120.1(4) . . ? C19 C18 C17 121.2(4) . . ? C19 C18 H18 119.4 . . ? C17 C18 H18 119.4 . . ? C18 C19 C20 120.5(4) . . ? C18 C19 H19 119.7 . . ? C20 C19 H19 119.7 . . ? C19 C20 C21 120.8(4) . . ? C19 C20 H20 119.6 . . ? C21 C20 H20 119.6 . . ? C20 C21 C16 116.9(3) . . ? C20 C21 C22 121.6(4) . . ? C16 C21 C22 121.5(3) . . ? C21 C22 C24 112.4(3) . . ? C21 C22 C23 111.1(3) . . ? C24 C22 C23 110.8(4) . . ? C21 C22 H22 107.4 . . ? C24 C22 H22 107.4 . . ? C23 C22 H22 107.4 . . ? 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 . . ? C17 C25 C27 112.2(4) . . ? C17 C25 C26 110.5(4) . . ? C27 C25 C26 110.2(4) . . ? C17 C25 H25 107.9 . . ? C27 C25 H25 107.9 . . ? C26 C25 H25 107.9 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O2 C28 Ru2 175.4(4) . . ? C30 C29 C34 119.9(4) . . ? C30 C29 C37 133.2(4) . . ? C34 C29 C37 106.9(4) . . ? C30 C29 Ru2 126.3(3) . . ? C34 C29 Ru2 73.9(2) . . ? C37 C29 Ru2 65.6(2) . . ? C31 C30 C29 119.5(4) . . ? C31 C30 H30 120.2 . . ? C29 C30 H30 120.2 . . ? C30 C31 C32 120.5(4) . . ? C30 C31 H31 119.8 . . ? C32 C31 H31 119.8 . . ? C33 C32 C31 122.4(4) . . ? C33 C32 H32 118.8 . . ? C31 C32 H32 118.8 . . ? C32 C33 C34 118.2(4) . . ? C32 C33 H33 120.9 . . ? C34 C33 H33 120.9 . . ? C33 C34 C29 119.5(4) . . ? C33 C34 C35 131.4(4) . . ? C29 C34 C35 109.1(4) . . ? C33 C34 Ru2 126.8(3) . . ? C29 C34 Ru2 70.6(2) . . ? C35 C34 Ru2 67.4(2) . . ? C36 C35 C34 106.9(4) . . ? C36 C35 C38 126.0(4) . . ? C34 C35 C38 127.1(4) . . ? C36 C35 Ru2 68.4(2) . . ? C34 C35 Ru2 76.3(2) . . ? C38 C35 Ru2 120.7(3) . . ? C35 C36 C37 109.4(4) . . ? C35 C36 Ru2 74.0(2) . . ? C37 C36 Ru2 70.8(2) . . ? C35 C36 H36 125.3 . . ? C37 C36 H36 125.3 . . ? Ru2 C36 H36 121.5 . . ? C36 C37 C29 107.5(4) . . ? C36 C37 Ru2 70.9(2) . . ? C29 C37 Ru2 76.8(2) . . ? C36 C37 H37 126.3 . . ? C29 C37 H37 126.3 . . ? Ru2 C37 H37 118.0 . . ? C35 C38 C39 112.7(3) . . ? C35 C38 H38A 109.0 . . ? C39 C38 H38A 109.0 . . ? C35 C38 H38B 109.0 . . ? C39 C38 H38B 109.0 . . ? H38A C38 H38B 107.8 . . ? N3 C39 C38 112.5(3) . . ? N3 C39 H39A 109.1 . . ? C38 C39 H39A 109.1 . . ? N3 C39 H39B 109.1 . . ? C38 C39 H39B 109.1 . . ? H39A C39 H39B 107.8 . . ? C41 C40 N3 106.9(3) . . ? C41 C40 H40 126.5 . . ? N3 C40 H40 126.5 . . ? C40 C41 N4 106.6(3) . . ? C40 C41 H41 126.7 . . ? N4 C41 H41 126.7 . . ? N3 C42 N4 104.6(3) . . ? N3 C42 Ru2 121.7(3) . . ? N4 C42 Ru2 133.7(3) . . ? C48 C43 C44 123.1(4) . . ? C48 C43 N4 118.3(4) . . ? C44 C43 N4 118.5(3) . . ? C45 C44 C43 116.9(4) . . ? C45 C44 C52 119.8(4) . . ? C43 C44 C52 123.2(4) . . ? C46 C45 C44 121.6(4) . . ? C46 C45 H45 119.2 . . ? C44 C45 H45 119.2 . . ? C45 C46 C47 119.7(4) . . ? C45 C46 H46 120.2 . . ? C47 C46 H46 120.2 . . ? C48 C47 C46 121.8(4) . . ? C48 C47 H47 119.1 . . ? C46 C47 H47 119.1 . . ? C47 C48 C43 117.1(4) . . ? C47 C48 C49 120.4(4) . . ? C43 C48 C49 122.5(4) . . ? C48 C49 C50 110.8(4) . . ? C48 C49 C51 111.1(4) . . ? C50 C49 C51 110.4(4) . . ? C48 C49 H49 108.1 . . ? C50 C49 H49 108.1 . . ? C51 C49 H49 108.1 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C44 C52 C54 112.0(4) . . ? C44 C52 C53 109.9(3) . . ? C54 C52 C53 110.6(4) . . ? C44 C52 H52 108.0 . . ? C54 C52 H52 108.0 . . ? C53 C52 H52 108.0 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? Cl2 C55 Cl1 111.1(3) . . ? Cl2 C55 H55A 109.4 . . ? Cl1 C55 H55A 109.4 . . ? Cl2 C55 H55B 109.4 . . ? Cl1 C55 H55B 109.4 . . ? H55A C55 H55B 108.0 . . ? Cl3 C56 Cl4 112.4(3) . . ? Cl3 C56 H56A 109.1 . . ? Cl4 C56 H56A 109.1 . . ? Cl3 C56 H56B 109.1 . . ? Cl4 C56 H56B 109.1 . . ? H56A C56 H56B 107.9 . . ? Cl6 Cl5 C57 133(2) 3_765 . ? Cl6 Cl5 C57 54.1(12) 3_765 3_765 ? C57 Cl5 C57 90.0(10) . 3_765 ? Cl6 Cl5 H57C 79.5 3_765 . ? C57 Cl5 H57C 56.2 . . ? C57 Cl5 H57C 36.7 3_765 . ? Cl5 Cl6 C57 99.9(17) 3_765 . ? Cl5 Cl6 H57C 46.0 3_765 . ? C57 Cl6 H57C 54.2 . . ? Cl5 Cl6 H57D 74.4 3_765 . ? C57 Cl6 H57D 80.1 . . ? H57C Cl6 H57D 65.1 . . ? Cl5 C57 Cl6 111.9(9) . . ? Cl5 C57 Cl5 90.0(10) . 3_765 ? Cl6 C57 Cl5 26.0(6) . 3_765 ? Cl5 C57 H57A 109.1 . . ? Cl6 C57 H57A 109.6 . . ? Cl5 C57 H57A 132.7 3_765 . ? Cl5 C57 H57B 109.5 . . ? Cl6 C57 H57B 108.6 . . ? Cl5 C57 H57B 105.1 3_765 . ? H57A C57 H57B 107.9 . . ? Cl5 C57 H57C 58.1 . . ? Cl6 C57 H57C 60.9 . . ? Cl5 C57 H57C 35.1 3_765 . ? H57A C57 H57C 151.2 . . ? H57B C57 H57C 100.8 . . ? C57' Cl5' H57A 93.2 . . ? C57' Cl5' H57B 85.0 . . ? H57A Cl5' H57B 92.4 . . ? Cl6' C57' Cl5' 109.8(7) . . ? Cl6' C57' C57' 132(3) . 3_765 ? Cl5' C57' C57' 100.9(15) . 3_765 ? Cl6' C57' H57C 108.1 . . ? Cl5' C57' H57C 108.0 . . ? C57' C57' H57C 25.0 3_765 . ? Cl6' C57' H57D 111.4 . . ? Cl5' C57' H57D 111.2 . . ? C57' C57' H57D 89.6 3_765 . ? H57C C57' H57D 108.2 . . ? 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 C15 Ru1 C1 O1 -142(5) . . . . ? C10 Ru1 C1 O1 -15(5) . . . . ? C9 Ru1 C1 O1 -47(5) . . . . ? C8 Ru1 C1 O1 -41(5) . . . . ? C2 Ru1 C1 O1 20(5) . . . . ? C7 Ru1 C1 O1 31(5) . . . . ? Br1 Ru1 C1 O1 130(5) . . . . ? C1 Ru1 C2 C3 54.5(4) . . . . ? C15 Ru1 C2 C3 -159.4(3) . . . . ? C10 Ru1 C2 C3 128.3(5) . . . . ? C9 Ru1 C2 C3 167.5(4) . . . . ? C8 Ru1 C2 C3 -149.6(4) . . . . ? C7 Ru1 C2 C3 -114.8(5) . . . . ? Br1 Ru1 C2 C3 -44.0(4) . . . . ? C1 Ru1 C2 C10 -73.8(3) . . . . ? C15 Ru1 C2 C10 72.3(4) . . . . ? C9 Ru1 C2 C10 39.2(2) . . . . ? C8 Ru1 C2 C10 82.1(3) . . . . ? C7 Ru1 C2 C10 116.9(3) . . . . ? Br1 Ru1 C2 C10 -172.3(2) . . . . ? C1 Ru1 C2 C7 169.3(2) . . . . ? C15 Ru1 C2 C7 -44.6(4) . . . . ? C10 Ru1 C2 C7 -116.9(3) . . . . ? C9 Ru1 C2 C7 -77.7(2) . . . . ? C8 Ru1 C2 C7 -34.8(2) . . . . ? Br1 Ru1 C2 C7 70.8(2) . . . . ? C10 C2 C3 C4 -179.8(5) . . . . ? C7 C2 C3 C4 2.2(6) . . . . ? Ru1 C2 C3 C4 91.5(5) . . . . ? C2 C3 C4 C5 -0.3(8) . . . . ? C3 C4 C5 C6 -2.0(8) . . . . ? C4 C5 C6 C7 2.4(7) . . . . ? C5 C6 C7 C8 -178.8(4) . . . . ? C5 C6 C7 C2 -0.5(6) . . . . ? C5 C6 C7 Ru1 -86.6(5) . . . . ? C3 C2 C7 C8 176.9(4) . . . . ? C10 C2 C7 C8 -1.6(4) . . . . ? Ru1 C2 C7 C8 57.3(3) . . . . ? C3 C2 C7 C6 -1.8(6) . . . . ? C10 C2 C7 C6 179.7(4) . . . . ? Ru1 C2 C7 C6 -121.4(4) . . . . ? C3 C2 C7 Ru1 119.6(4) . . . . ? C10 C2 C7 Ru1 -58.9(3) . . . . ? C1 Ru1 C7 C8 -138.5(3) . . . . ? C15 Ru1 C7 C8 34.2(3) . . . . ? C10 Ru1 C7 C8 -83.2(2) . . . . ? C9 Ru1 C7 C8 -39.4(2) . . . . ? C2 Ru1 C7 C8 -121.3(3) . . . . ? Br1 Ru1 C7 C8 123.3(2) . . . . ? C1 Ru1 C7 C6 95.5(4) . . . . ? C15 Ru1 C7 C6 -91.9(4) . . . . ? C10 Ru1 C7 C6 150.7(4) . . . . ? C9 Ru1 C7 C6 -165.5(4) . . . . ? C8 Ru1 C7 C6 -126.1(5) . . . . ? C2 Ru1 C7 C6 112.7(5) . . . . ? Br1 Ru1 C7 C6 -2.8(4) . . . . ? C1 Ru1 C7 C2 -17.2(4) . . . . ? C15 Ru1 C7 C2 155.5(2) . . . . ? C10 Ru1 C7 C2 38.1(2) . . . . ? C9 Ru1 C7 C2 81.9(3) . . . . ? C8 Ru1 C7 C2 121.3(3) . . . . ? Br1 Ru1 C7 C2 -115.4(2) . . . . ? C6 C7 C8 C9 -178.2(4) . . . . ? C2 C7 C8 C9 3.4(4) . . . . ? Ru1 C7 C8 C9 61.7(3) . . . . ? C6 C7 C8 C11 1.6(7) . . . . ? C2 C7 C8 C11 -176.8(4) . . . . ? Ru1 C7 C8 C11 -118.5(4) . . . . ? C6 C7 C8 Ru1 120.1(4) . . . . ? C2 C7 C8 Ru1 -58.3(3) . . . . ? C1 Ru1 C8 C7 105.8(4) . . . . ? C15 Ru1 C8 C7 -150.3(2) . . . . ? C10 Ru1 C8 C7 77.1(2) . . . . ? C9 Ru1 C8 C7 114.9(3) . . . . ? C2 Ru1 C8 C7 34.8(2) . . . . ? Br1 Ru1 C8 C7 -63.8(2) . . . . ? C1 Ru1 C8 C9 -9.1(5) . . . . ? C15 Ru1 C8 C9 94.8(2) . . . . ? C10 Ru1 C8 C9 -37.8(2) . . . . ? C2 Ru1 C8 C9 -80.1(3) . . . . ? C7 Ru1 C8 C9 -114.9(3) . . . . ? Br1 Ru1 C8 C9 -178.7(2) . . . . ? C1 Ru1 C8 C11 -130.0(4) . . . . ? C15 Ru1 C8 C11 -26.1(3) . . . . ? C10 Ru1 C8 C11 -158.7(3) . . . . ? C9 Ru1 C8 C11 -120.9(4) . . . . ? C2 Ru1 C8 C11 159.1(3) . . . . ? C7 Ru1 C8 C11 124.2(4) . . . . ? Br1 Ru1 C8 C11 60.4(3) . . . . ? C7 C8 C9 C10 -3.9(4) . . . . ? C11 C8 C9 C10 176.3(4) . . . . ? Ru1 C8 C9 C10 62.6(3) . . . . ? C7 C8 C9 Ru1 -66.6(3) . . . . ? C11 C8 C9 Ru1 113.7(4) . . . . ? C1 Ru1 C9 C10 58.4(3) . . . . ? C15 Ru1 C9 C10 158.1(3) . . . . ? C8 Ru1 C9 C10 -117.3(3) . . . . ? C2 Ru1 C9 C10 -38.4(2) . . . . ? C7 Ru1 C9 C10 -79.7(3) . . . . ? Br1 Ru1 C9 C10 -115.0(3) . . . . ? C1 Ru1 C9 C8 175.8(2) . . . . ? C15 Ru1 C9 C8 -84.6(2) . . . . ? C10 Ru1 C9 C8 117.3(3) . . . . ? C2 Ru1 C9 C8 78.9(2) . . . . ? C7 Ru1 C9 C8 37.7(2) . . . . ? Br1 Ru1 C9 C8 2.3(4) . . . . ? C8 C9 C10 C2 3.0(5) . . . . ? Ru1 C9 C10 C2 67.6(3) . . . . ? C8 C9 C10 Ru1 -64.6(3) . . . . ? C3 C2 C10 C9 -179.0(5) . . . . ? C7 C2 C10 C9 -0.8(5) . . . . ? Ru1 C2 C10 C9 -64.3(3) . . . . ? C3 C2 C10 Ru1 -114.7(5) . . . . ? C7 C2 C10 Ru1 63.5(3) . . . . ? C1 Ru1 C10 C9 -131.2(3) . . . . ? C15 Ru1 C10 C9 -27.3(3) . . . . ? C8 Ru1 C10 C9 37.4(2) . . . . ? C2 Ru1 C10 C9 115.0(4) . . . . ? C7 Ru1 C10 C9 78.2(3) . . . . ? Br1 Ru1 C10 C9 127.6(2) . . . . ? C1 Ru1 C10 C2 113.8(3) . . . . ? C15 Ru1 C10 C2 -142.4(2) . . . . ? C9 Ru1 C10 C2 -115.0(4) . . . . ? C8 Ru1 C10 C2 -77.6(3) . . . . ? C7 Ru1 C10 C2 -36.8(2) . . . . ? Br1 Ru1 C10 C2 12.6(3) . . . . ? C7 C8 C11 C12 79.1(5) . . . . ? C9 C8 C11 C12 -101.2(4) . . . . ? Ru1 C8 C11 C12 -16.0(4) . . . . ? C15 N1 C12 C11 -64.8(5) . . . . ? C13 N1 C12 C11 112.2(4) . . . . ? C8 C11 C12 N1 64.6(4) . . . . ? C15 N1 C13 C14 -0.6(5) . . . . ? C12 N1 C13 C14 -178.0(4) . . . . ? N1 C13 C14 N2 -0.2(5) . . . . ? C15 N2 C14 C13 1.0(5) . . . . ? C16 N2 C14 C13 176.8(3) . . . . ? C14 N2 C15 N1 -1.4(4) . . . . ? C16 N2 C15 N1 -176.7(3) . . . . ? C14 N2 C15 Ru1 172.1(3) . . . . ? C16 N2 C15 Ru1 -3.2(6) . . . . ? C13 N1 C15 N2 1.2(4) . . . . ? C12 N1 C15 N2 178.5(3) . . . . ? C13 N1 C15 Ru1 -173.3(3) . . . . ? C12 N1 C15 Ru1 4.0(5) . . . . ? C1 Ru1 C15 N2 16.6(4) . . . . ? C10 Ru1 C15 N2 -85.8(4) . . . . ? C9 Ru1 C15 N2 -102.2(4) . . . . ? C8 Ru1 C15 N2 -139.7(4) . . . . ? C2 Ru1 C15 N2 -131.0(4) . . . . ? C7 Ru1 C15 N2 -159.0(3) . . . . ? Br1 Ru1 C15 N2 108.6(4) . . . . ? C1 Ru1 C15 N1 -170.7(3) . . . . ? C10 Ru1 C15 N1 86.9(3) . . . . ? C9 Ru1 C15 N1 70.4(3) . . . . ? C8 Ru1 C15 N1 33.0(3) . . . . ? C2 Ru1 C15 N1 41.6(5) . . . . ? C7 Ru1 C15 N1 13.7(4) . . . . ? Br1 Ru1 C15 N1 -78.8(3) . . . . ? C15 N2 C16 C17 96.2(5) . . . . ? C14 N2 C16 C17 -78.8(5) . . . . ? C15 N2 C16 C21 -88.5(5) . . . . ? C14 N2 C16 C21 96.5(4) . . . . ? C21 C16 C17 C18 -3.2(6) . . . . ? N2 C16 C17 C18 171.8(4) . . . . ? C21 C16 C17 C25 175.9(4) . . . . ? N2 C16 C17 C25 -9.1(6) . . . . ? C16 C17 C18 C19 1.9(6) . . . . ? C25 C17 C18 C19 -177.2(4) . . . . ? C17 C18 C19 C20 -0.4(7) . . . . ? C18 C19 C20 C21 0.0(6) . . . . ? C19 C20 C21 C16 -1.2(6) . . . . ? C19 C20 C21 C22 177.8(4) . . . . ? C17 C16 C21 C20 2.9(6) . . . . ? N2 C16 C21 C20 -172.2(3) . . . . ? C17 C16 C21 C22 -176.1(4) . . . . ? N2 C16 C21 C22 8.8(5) . . . . ? C20 C21 C22 C24 -22.9(5) . . . . ? C16 C21 C22 C24 156.1(4) . . . . ? C20 C21 C22 C23 102.0(4) . . . . ? C16 C21 C22 C23 -79.1(5) . . . . ? C16 C17 C25 C27 120.8(5) . . . . ? C18 C17 C25 C27 -60.2(6) . . . . ? C16 C17 C25 C26 -115.8(4) . . . . ? C18 C17 C25 C26 63.2(5) . . . . ? C42 Ru2 C28 O2 -132(5) . . . . ? C37 Ru2 C28 O2 -6(5) . . . . ? C36 Ru2 C28 O2 -37(5) . . . . ? C35 Ru2 C28 O2 -30(5) . . . . ? C29 Ru2 C28 O2 30(5) . . . . ? C34 Ru2 C28 O2 42(5) . . . . ? Br2 Ru2 C28 O2 142(5) . . . . ? C28 Ru2 C29 C30 52.6(4) . . . . ? C42 Ru2 C29 C30 -163.0(3) . . . . ? C37 Ru2 C29 C30 126.8(5) . . . . ? C36 Ru2 C29 C30 166.7(4) . . . . ? C35 Ru2 C29 C30 -150.5(4) . . . . ? C34 Ru2 C29 C30 -115.5(5) . . . . ? Br2 Ru2 C29 C30 -48.4(4) . . . . ? C28 Ru2 C29 C34 168.1(2) . . . . ? C42 Ru2 C29 C34 -47.4(4) . . . . ? C37 Ru2 C29 C34 -117.7(4) . . . . ? C36 Ru2 C29 C34 -77.8(3) . . . . ? C35 Ru2 C29 C34 -35.0(2) . . . . ? Br2 Ru2 C29 C34 67.1(2) . . . . ? C28 Ru2 C29 C37 -74.3(3) . . . . ? C42 Ru2 C29 C37 70.2(4) . . . . ? C36 Ru2 C29 C37 39.8(3) . . . . ? C35 Ru2 C29 C37 82.6(3) . . . . ? C34 Ru2 C29 C37 117.7(4) . . . . ? Br2 Ru2 C29 C37 -175.3(2) . . . . ? C34 C29 C30 C31 1.2(6) . . . . ? C37 C29 C30 C31 -178.1(4) . . . . ? Ru2 C29 C30 C31 92.6(5) . . . . ? C29 C30 C31 C32 -2.0(6) . . . . ? C30 C31 C32 C33 0.6(7) . . . . ? C31 C32 C33 C34 1.6(6) . . . . ? C32 C33 C34 C29 -2.3(6) . . . . ? C32 C33 C34 C35 179.7(4) . . . . ? C32 C33 C34 Ru2 -89.2(5) . . . . ? C30 C29 C34 C33 1.0(6) . . . . ? C37 C29 C34 C33 -179.5(3) . . . . ? Ru2 C29 C34 C33 -122.0(4) . . . . ? C30 C29 C34 C35 179.4(3) . . . . ? C37 C29 C34 C35 -1.1(4) . . . . ? Ru2 C29 C34 C35 56.4(3) . . . . ? C30 C29 C34 Ru2 123.0(4) . . . . ? C37 C29 C34 Ru2 -57.5(3) . . . . ? C28 Ru2 C34 C33 94.0(4) . . . . ? C42 Ru2 C34 C33 -93.0(4) . . . . ? C37 Ru2 C34 C33 150.8(4) . . . . ? C36 Ru2 C34 C33 -165.1(4) . . . . ? C35 Ru2 C34 C33 -125.7(5) . . . . ? C29 Ru2 C34 C33 112.8(5) . . . . ? Br2 Ru2 C34 C33 -6.6(4) . . . . ? C28 Ru2 C34 C29 -18.8(4) . . . . ? C42 Ru2 C34 C29 154.2(2) . . . . ? C37 Ru2 C34 C29 38.0(2) . . . . ? C36 Ru2 C34 C29 82.1(3) . . . . ? C35 Ru2 C34 C29 121.5(4) . . . . ? Br2 Ru2 C34 C29 -119.4(2) . . . . ? C28 Ru2 C34 C35 -140.3(3) . . . . ? C42 Ru2 C34 C35 32.7(3) . . . . ? C37 Ru2 C34 C35 -83.5(3) . . . . ? C36 Ru2 C34 C35 -39.4(2) . . . . ? C29 Ru2 C34 C35 -121.5(4) . . . . ? Br2 Ru2 C34 C35 119.1(2) . . . . ? C33 C34 C35 C36 -178.1(4) . . . . ? C29 C34 C35 C36 3.7(4) . . . . ? Ru2 C34 C35 C36 62.0(3) . . . . ? C33 C34 C35 C38 1.5(7) . . . . ? C29 C34 C35 C38 -176.7(4) . . . . ? Ru2 C34 C35 C38 -118.4(4) . . . . ? C33 C34 C35 Ru2 119.9(4) . . . . ? C29 C34 C35 Ru2 -58.3(3) . . . . ? C28 Ru2 C35 C36 -11.2(5) . . . . ? C42 Ru2 C35 C36 93.3(2) . . . . ? C37 Ru2 C35 C36 -37.8(2) . . . . ? C29 Ru2 C35 C36 -80.3(2) . . . . ? C34 Ru2 C35 C36 -114.7(3) . . . . ? Br2 Ru2 C35 C36 177.7(2) . . . . ? C28 Ru2 C35 C34 103.5(4) . . . . ? C42 Ru2 C35 C34 -152.0(3) . . . . ? C37 Ru2 C35 C34 76.9(3) . . . . ? C36 Ru2 C35 C34 114.7(3) . . . . ? C29 Ru2 C35 C34 34.3(2) . . . . ? Br2 Ru2 C35 C34 -67.6(2) . . . . ? C28 Ru2 C35 C38 -131.3(4) . . . . ? C42 Ru2 C35 C38 -26.8(3) . . . . ? C37 Ru2 C35 C38 -157.9(4) . . . . ? C36 Ru2 C35 C38 -120.1(4) . . . . ? C29 Ru2 C35 C38 159.6(4) . . . . ? C34 Ru2 C35 C38 125.3(5) . . . . ? Br2 Ru2 C35 C38 57.6(3) . . . . ? C34 C35 C36 C37 -5.0(4) . . . . ? C38 C35 C36 C37 175.4(4) . . . . ? Ru2 C35 C36 C37 62.3(3) . . . . ? C34 C35 C36 Ru2 -67.3(3) . . . . ? C38 C35 C36 Ru2 113.1(4) . . . . ? C28 Ru2 C36 C35 174.9(2) . . . . ? C42 Ru2 C36 C35 -86.2(2) . . . . ? C37 Ru2 C36 C35 117.8(3) . . . . ? C29 Ru2 C36 C35 78.7(2) . . . . ? C34 Ru2 C36 C35 38.0(2) . . . . ? Br2 Ru2 C36 C35 -3.9(3) . . . . ? C28 Ru2 C36 C37 57.1(3) . . . . ? C42 Ru2 C36 C37 156.0(3) . . . . ? C35 Ru2 C36 C37 -117.8(3) . . . . ? C29 Ru2 C36 C37 -39.1(2) . . . . ? C34 Ru2 C36 C37 -79.7(3) . . . . ? Br2 Ru2 C36 C37 -121.7(2) . . . . ? C35 C36 C37 C29 4.3(4) . . . . ? Ru2 C36 C37 C29 68.8(3) . . . . ? C35 C36 C37 Ru2 -64.4(3) . . . . ? C30 C29 C37 C36 177.4(4) . . . . ? C34 C29 C37 C36 -2.0(4) . . . . ? Ru2 C29 C37 C36 -64.8(3) . . . . ? C30 C29 C37 Ru2 -117.8(5) . . . . ? C34 C29 C37 Ru2 62.8(3) . . . . ? C28 Ru2 C37 C36 -132.6(3) . . . . ? C42 Ru2 C37 C36 -29.8(3) . . . . ? C35 Ru2 C37 C36 37.0(2) . . . . ? C29 Ru2 C37 C36 114.0(4) . . . . ? C34 Ru2 C37 C36 78.1(3) . . . . ? Br2 Ru2 C37 C36 122.2(2) . . . . ? C28 Ru2 C37 C29 113.3(3) . . . . ? C42 Ru2 C37 C29 -143.8(2) . . . . ? C36 Ru2 C37 C29 -114.0(4) . . . . ? C35 Ru2 C37 C29 -77.0(3) . . . . ? C34 Ru2 C37 C29 -36.0(2) . . . . ? Br2 Ru2 C37 C29 8.1(4) . . . . ? C36 C35 C38 C39 -98.0(5) . . . . ? C34 C35 C38 C39 82.5(5) . . . . ? Ru2 C35 C38 C39 -13.5(5) . . . . ? C42 N3 C39 C38 -61.3(5) . . . . ? C40 N3 C39 C38 119.6(4) . . . . ? C35 C38 C39 N3 61.0(5) . . . . ? C42 N3 C40 C41 0.6(5) . . . . ? C39 N3 C40 C41 179.9(4) . . . . ? N3 C40 C41 N4 -0.8(4) . . . . ? C42 N4 C41 C40 0.7(5) . . . . ? C43 N4 C41 C40 176.7(3) . . . . ? C40 N3 C42 N4 -0.2(4) . . . . ? C39 N3 C42 N4 -179.4(3) . . . . ? C40 N3 C42 Ru2 -178.1(3) . . . . ? C39 N3 C42 Ru2 2.6(5) . . . . ? C41 N4 C42 N3 -0.3(4) . . . . ? C43 N4 C42 N3 -176.1(3) . . . . ? C41 N4 C42 Ru2 177.3(3) . . . . ? C43 N4 C42 Ru2 1.5(6) . . . . ? C28 Ru2 C42 N3 -169.8(3) . . . . ? C37 Ru2 C42 N3 88.5(4) . . . . ? C36 Ru2 C42 N3 70.6(3) . . . . ? C35 Ru2 C42 N3 33.1(3) . . . . ? C29 Ru2 C42 N3 44.0(5) . . . . ? C34 Ru2 C42 N3 14.5(4) . . . . ? Br2 Ru2 C42 N3 -76.4(3) . . . . ? C28 Ru2 C42 N4 13.0(4) . . . . ? C37 Ru2 C42 N4 -88.7(4) . . . . ? C36 Ru2 C42 N4 -106.7(4) . . . . ? C35 Ru2 C42 N4 -144.1(4) . . . . ? C29 Ru2 C42 N4 -133.2(4) . . . . ? C34 Ru2 C42 N4 -162.8(3) . . . . ? Br2 Ru2 C42 N4 106.3(4) . . . . ? C42 N4 C43 C48 87.1(5) . . . . ? C41 N4 C43 C48 -88.2(5) . . . . ? C42 N4 C43 C44 -96.5(5) . . . . ? C41 N4 C43 C44 88.2(4) . . . . ? C48 C43 C44 C45 0.5(6) . . . . ? N4 C43 C44 C45 -175.7(3) . . . . ? C48 C43 C44 C52 178.2(4) . . . . ? N4 C43 C44 C52 1.9(5) . . . . ? C43 C44 C45 C46 -0.7(6) . . . . ? C52 C44 C45 C46 -178.5(4) . . . . ? C44 C45 C46 C47 0.3(6) . . . . ? C45 C46 C47 C48 0.4(6) . . . . ? C46 C47 C48 C43 -0.6(6) . . . . ? C46 C47 C48 C49 178.2(4) . . . . ? C44 C43 C48 C47 0.2(6) . . . . ? N4 C43 C48 C47 176.4(3) . . . . ? C44 C43 C48 C49 -178.6(4) . . . . ? N4 C43 C48 C49 -2.4(6) . . . . ? C47 C48 C49 C50 -67.8(5) . . . . ? C43 C48 C49 C50 111.0(5) . . . . ? C47 C48 C49 C51 55.4(5) . . . . ? C43 C48 C49 C51 -125.9(4) . . . . ? C45 C44 C52 C54 -49.5(5) . . . . ? C43 C44 C52 C54 132.9(4) . . . . ? C45 C44 C52 C53 73.9(5) . . . . ? C43 C44 C52 C53 -103.7(4) . . . . ? Cl6 Cl5 C57 Cl6 -50(4) 3_765 . . . ? C57 Cl5 C57 Cl6 -14.4(12) 3_765 . . . ? Cl6 Cl5 C57 Cl5 -36(2) 3_765 . . 3_765 ? C57 Cl5 C57 Cl5 0.0 3_765 . . 3_765 ? Cl5 Cl6 C57 Cl5 35(3) 3_765 . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.292 _refine_diff_density_min -0.755 _refine_diff_density_rms 0.120 #===END data_726842 _database_code_depnum_ccdc_archive 'CCDC 726842' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H30 Cl2 N2 O5 Ru2' _chemical_formula_sum 'C32 H30 Cl2 N2 O5 Ru2' _chemical_formula_weight 795.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.0789(5) _cell_length_b 14.6352(7) _cell_length_c 23.5139(13) _cell_angle_alpha 90.00 _cell_angle_beta 91.894(3) _cell_angle_gamma 90.00 _cell_volume 3122.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 6957 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 27.9 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.692 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1592 _exptl_absorpt_coefficient_mu 1.182 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7980 _exptl_absorpt_correction_T_max 0.8335 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18939 _diffrn_reflns_av_R_equivalents 0.0568 _diffrn_reflns_av_sigmaI/netI 0.0568 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 25.01 _reflns_number_total 5503 _reflns_number_gt 4739 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'CrystalStructure 3.7.0' _refine_special_details ; solvent CH2Cl2 disordered, C-Cl bonds were refined as 1.72A, and some atoms'thermal parameters were restained to be isotropic. 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^)+(0.0244P)^2^+4.9127P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5503 _refine_ls_number_parameters 393 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0500 _refine_ls_R_factor_gt 0.0397 _refine_ls_wR_factor_ref 0.0821 _refine_ls_wR_factor_gt 0.0776 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.04291(3) 0.49852(2) 0.247670(13) 0.01260(9) Uani 1 1 d . . . Ru2 Ru -0.19900(3) 0.37934(2) 0.229479(14) 0.01433(10) Uani 1 1 d . . . N1 N 0.2822(3) 0.3646(2) 0.23646(14) 0.0144(7) Uani 1 1 d . . . N2 N 0.2579(3) 0.3662(2) 0.32649(14) 0.0147(7) Uani 1 1 d . . . O1 O 0.2965(3) 0.63281(19) 0.24590(13) 0.0219(7) Uani 1 1 d . . . O2 O -0.1473(3) 0.6376(2) 0.18171(14) 0.0301(8) Uani 1 1 d . . . O3 O -0.1013(3) 0.5411(2) 0.36161(13) 0.0290(7) Uani 1 1 d . . . O4 O -0.4324(3) 0.5238(2) 0.23926(16) 0.0371(9) Uani 1 1 d . . . O5 O -0.2558(3) 0.3450(2) 0.35248(14) 0.0311(8) Uani 1 1 d . . . C1 C 0.2036(4) 0.5804(3) 0.24698(17) 0.0165(9) Uani 1 1 d . . . C2 C -0.0815(4) 0.5849(3) 0.20722(18) 0.0185(9) Uani 1 1 d . . . C3 C -0.0467(4) 0.5239(3) 0.31995(19) 0.0189(9) Uani 1 1 d . . . C4 C -0.3412(5) 0.4694(3) 0.23640(18) 0.0219(10) Uani 1 1 d . . . C5 C -0.2310(5) 0.3550(3) 0.30521(19) 0.0201(9) Uani 1 1 d . . . C6 C -0.2053(5) 0.4470(3) 0.09481(18) 0.0205(10) Uani 1 1 d . . . H6 H -0.1455 0.4988 0.0877 0.025 Uiso 1 1 calc R . . C7 C -0.3394(5) 0.4372(3) 0.06757(19) 0.0260(11) Uani 1 1 d . . . H7 H -0.3718 0.4824 0.0410 0.031 Uiso 1 1 calc R . . C8 C -0.4320(5) 0.3607(3) 0.07806(19) 0.0260(11) Uani 1 1 d . . . H8 H -0.5247 0.3561 0.0583 0.031 Uiso 1 1 calc R . . C9 C -0.3910(4) 0.2952(3) 0.11521(19) 0.0237(10) Uani 1 1 d . . . H9 H -0.4546 0.2450 0.1217 0.028 Uiso 1 1 calc R . . C10 C -0.2515(4) 0.3011(3) 0.14496(18) 0.0187(9) Uani 1 1 d . . . C11 C -0.1564(4) 0.3787(3) 0.13394(17) 0.0154(9) Uani 1 1 d . . . C12 C -0.0179(4) 0.3656(3) 0.16563(17) 0.0146(8) Uani 1 1 d . . . C13 C -0.0315(4) 0.2811(3) 0.19600(18) 0.0160(9) Uani 1 1 d . . . H13 H 0.0430 0.2545 0.2200 0.019 Uiso 1 1 calc R . . C14 C -0.1745(4) 0.2432(3) 0.18455(18) 0.0196(9) Uani 1 1 d . . . H14 H -0.2118 0.1887 0.2006 0.023 Uiso 1 1 calc R . . C15 C 0.1042(4) 0.4317(3) 0.16893(17) 0.0159(9) Uani 1 1 d . . . H15 H 0.0991 0.4752 0.1361 0.019 Uiso 1 1 calc R . . C16 C 0.2583(4) 0.3913(3) 0.17695(16) 0.0147(9) Uani 1 1 d . . . H16A H 0.2684 0.3372 0.1520 0.018 Uiso 1 1 calc R . . H16B H 0.3330 0.4370 0.1664 0.018 Uiso 1 1 calc R . . C17 C 0.3978(4) 0.3139(3) 0.25959(18) 0.0164(9) Uani 1 1 d . . . H17 H 0.4728 0.2840 0.2394 0.020 Uiso 1 1 calc R . . C18 C 0.3837(4) 0.3153(3) 0.31537(18) 0.0164(9) Uani 1 1 d . . . H18 H 0.4475 0.2868 0.3428 0.020 Uiso 1 1 calc R . . C19 C 0.1950(4) 0.3985(3) 0.27681(17) 0.0155(9) Uani 1 1 d . . . C20 C 0.2106(4) 0.3817(3) 0.38382(17) 0.0149(9) Uani 1 1 d . . . C21 C 0.1355(5) 0.3110(3) 0.41125(18) 0.0202(10) Uani 1 1 d . . . C22 C 0.0987(5) 0.3273(3) 0.46720(19) 0.0269(10) Uani 1 1 d . . . H22 H 0.0463 0.2817 0.4870 0.032 Uiso 1 1 calc R . . C23 C 0.1360(5) 0.4078(3) 0.4950(2) 0.0297(11) Uani 1 1 d . . . H23 H 0.1092 0.4171 0.5332 0.036 Uiso 1 1 calc R . . C24 C 0.2123(5) 0.4742(3) 0.46684(19) 0.0251(10) Uani 1 1 d . . . H24 H 0.2383 0.5290 0.4864 0.030 Uiso 1 1 calc R . . C25 C 0.2521(4) 0.4635(3) 0.41100(17) 0.0168(9) Uani 1 1 d . . . C26 C 0.1014(5) 0.2196(3) 0.38355(18) 0.0221(10) Uani 1 1 d . . . H26 H 0.0977 0.2286 0.3414 0.027 Uiso 1 1 calc R . . C27 C 0.2230(5) 0.1495(3) 0.3982(2) 0.0295(11) Uani 1 1 d . . . H27A H 0.3183 0.1735 0.3866 0.044 Uiso 1 1 calc R . . H27B H 0.2016 0.0922 0.3779 0.044 Uiso 1 1 calc R . . H27C H 0.2265 0.1382 0.4393 0.044 Uiso 1 1 calc R . . C28 C -0.0460(5) 0.1787(3) 0.4006(2) 0.0332(12) Uani 1 1 d . . . H28A H -0.0391 0.1597 0.4406 0.050 Uiso 1 1 calc R . . H28B H -0.0693 0.1255 0.3766 0.050 Uiso 1 1 calc R . . H28C H -0.1239 0.2246 0.3956 0.050 Uiso 1 1 calc R . . C29 C 0.3436(4) 0.5363(3) 0.38264(18) 0.0197(9) Uani 1 1 d . . . H29 H 0.3470 0.5210 0.3413 0.024 Uiso 1 1 calc R . . C30 C 0.5026(5) 0.5350(3) 0.4073(2) 0.0288(11) Uani 1 1 d . . . H30A H 0.5023 0.5480 0.4481 0.043 Uiso 1 1 calc R . . H30B H 0.5609 0.5816 0.3882 0.043 Uiso 1 1 calc R . . H30C H 0.5461 0.4747 0.4011 0.043 Uiso 1 1 calc R . . C31 C 0.2766(5) 0.6310(3) 0.38765(19) 0.0243(10) Uani 1 1 d . . . H31A H 0.1767 0.6308 0.3706 0.036 Uiso 1 1 calc R . . H31B H 0.3373 0.6753 0.3677 0.036 Uiso 1 1 calc R . . H31C H 0.2727 0.6480 0.4279 0.036 Uiso 1 1 calc R . . C32 C 0.5050(5) 0.2134(3) 0.5163(2) 0.0345(12) Uani 1 1 d . . . H32A H 0.4037 0.1916 0.5073 0.041 Uiso 1 1 calc R . . H32B H 0.5049 0.2443 0.5537 0.041 Uiso 1 1 calc R . . Cl1 Cl 0.55721(17) 0.29148(9) 0.46417(6) 0.0486(4) Uani 1 1 d . . . Cl2 Cl 0.62594(19) 0.11939(10) 0.51990(7) 0.0589(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01254(17) 0.01235(17) 0.01290(17) -0.00111(13) 0.00002(13) 0.00014(12) Ru2 0.01227(16) 0.01523(18) 0.01556(18) -0.00142(14) 0.00143(13) -0.00047(13) N1 0.0116(16) 0.0152(17) 0.0166(19) 0.0026(14) 0.0015(14) -0.0012(14) N2 0.0155(16) 0.0133(17) 0.0151(18) -0.0022(14) 0.0002(14) 0.0001(14) O1 0.0203(15) 0.0171(15) 0.0279(18) 0.0023(13) -0.0029(13) -0.0044(13) O2 0.0307(18) 0.0214(16) 0.038(2) 0.0057(15) -0.0110(15) 0.0053(14) O3 0.0268(17) 0.0411(19) 0.0195(18) -0.0129(15) 0.0079(14) 0.0020(15) O4 0.0241(17) 0.0305(18) 0.057(3) -0.0004(17) 0.0047(16) 0.0148(16) O5 0.0355(19) 0.0365(19) 0.0219(19) 0.0022(15) 0.0072(15) 0.0011(15) C1 0.019(2) 0.016(2) 0.015(2) 0.0003(17) -0.0030(17) 0.0065(18) C2 0.016(2) 0.022(2) 0.018(2) -0.0079(18) 0.0009(18) -0.0036(18) C3 0.015(2) 0.019(2) 0.023(3) -0.0017(19) -0.0017(19) 0.0000(17) C4 0.020(2) 0.026(2) 0.020(2) -0.0012(19) -0.0010(19) -0.004(2) C5 0.021(2) 0.018(2) 0.022(3) -0.0045(19) -0.0024(19) 0.0014(18) C6 0.024(2) 0.017(2) 0.020(2) -0.0036(18) -0.0010(19) 0.0063(18) C7 0.031(2) 0.032(3) 0.015(2) -0.004(2) -0.003(2) 0.011(2) C8 0.017(2) 0.037(3) 0.023(2) -0.011(2) -0.0031(19) 0.006(2) C9 0.016(2) 0.032(3) 0.023(2) -0.013(2) 0.0020(18) -0.0014(19) C10 0.016(2) 0.021(2) 0.019(2) -0.0098(18) 0.0025(17) -0.0005(17) C11 0.0149(19) 0.018(2) 0.014(2) -0.0059(17) 0.0035(16) 0.0029(17) C12 0.015(2) 0.015(2) 0.013(2) -0.0031(17) 0.0027(16) 0.0011(16) C13 0.014(2) 0.013(2) 0.021(2) -0.0029(17) 0.0021(17) 0.0010(16) C14 0.021(2) 0.012(2) 0.026(2) -0.0044(18) 0.0061(18) -0.0008(17) C15 0.015(2) 0.022(2) 0.011(2) 0.0015(17) -0.0002(16) 0.0029(17) C16 0.014(2) 0.016(2) 0.014(2) -0.0011(17) 0.0013(16) -0.0004(16) C17 0.0106(19) 0.015(2) 0.024(2) 0.0005(18) 0.0024(17) 0.0018(16) C18 0.012(2) 0.015(2) 0.023(2) -0.0013(17) 0.0009(17) 0.0013(16) C19 0.016(2) 0.018(2) 0.013(2) -0.0008(17) -0.0003(16) -0.0066(17) C20 0.0144(19) 0.017(2) 0.013(2) -0.0021(17) 0.0002(16) 0.0031(17) C21 0.025(2) 0.019(2) 0.017(2) 0.0027(18) -0.0021(18) 0.0010(18) C22 0.035(3) 0.026(2) 0.020(2) 0.003(2) 0.005(2) -0.008(2) C23 0.043(3) 0.031(3) 0.016(2) 0.000(2) 0.009(2) 0.000(2) C24 0.034(3) 0.020(2) 0.022(2) -0.0038(19) -0.001(2) -0.001(2) C25 0.014(2) 0.019(2) 0.017(2) -0.0001(17) -0.0003(17) 0.0002(17) C26 0.032(2) 0.018(2) 0.016(2) 0.0019(18) -0.0026(19) -0.0049(19) C27 0.032(3) 0.022(2) 0.035(3) -0.002(2) 0.004(2) -0.004(2) C28 0.031(3) 0.025(2) 0.043(3) 0.006(2) -0.008(2) -0.007(2) C29 0.024(2) 0.019(2) 0.016(2) 0.0011(18) -0.0028(18) -0.0037(18) C30 0.022(2) 0.025(2) 0.039(3) 0.005(2) -0.002(2) -0.004(2) C31 0.029(2) 0.018(2) 0.025(2) -0.0014(19) -0.006(2) -0.0032(19) C32 0.036(3) 0.042(3) 0.026(3) 0.006(2) 0.001(2) -0.014(2) Cl1 0.0699(10) 0.0471(8) 0.0281(7) 0.0106(6) -0.0082(7) -0.0187(7) Cl2 0.0835(11) 0.0528(9) 0.0418(9) 0.0131(7) 0.0222(8) 0.0136(8) _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 C1 1.889(4) . ? Ru1 C2 1.926(4) . ? Ru1 C3 1.944(5) . ? Ru1 C19 2.111(4) . ? Ru1 C15 2.182(4) . ? Ru1 Ru2 2.8261(4) . ? Ru2 C5 1.848(5) . ? Ru2 C4 1.856(4) . ? Ru2 C13 2.253(4) . ? Ru2 C14 2.270(4) . ? Ru2 C12 2.272(4) . ? Ru2 C11 2.292(4) . ? Ru2 C10 2.329(4) . ? N1 C19 1.350(5) . ? N1 C17 1.382(5) . ? N1 C16 1.462(5) . ? N2 C19 1.368(5) . ? N2 C18 1.396(5) . ? N2 C20 1.446(5) . ? O1 C1 1.140(5) . ? O2 C2 1.135(5) . ? O3 C3 1.141(5) . ? O4 C4 1.151(5) . ? O5 C5 1.150(5) . ? C6 C7 1.364(6) . ? C6 C11 1.420(6) . ? C6 H6 0.9500 . ? C7 C8 1.427(6) . ? C7 H7 0.9500 . ? C8 C9 1.341(6) . ? C8 H8 0.9500 . ? C9 C10 1.429(5) . ? C9 H9 0.9500 . ? C10 C14 1.425(6) . ? C10 C11 1.455(6) . ? C11 C12 1.453(5) . ? C12 C13 1.436(5) . ? C12 C15 1.471(5) . ? C13 C14 1.429(5) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.525(5) . ? C15 H15 1.0000 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.322(6) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C20 C25 1.403(5) . ? C20 C21 1.407(6) . ? C21 C22 1.388(6) . ? C21 C26 1.516(6) . ? C22 C23 1.383(6) . ? C22 H22 0.9500 . ? C23 C24 1.376(6) . ? C23 H23 0.9500 . ? C24 C25 1.382(6) . ? C24 H24 0.9500 . ? C25 C29 1.519(6) . ? C26 C28 1.532(6) . ? C26 C27 1.537(6) . ? C26 H26 1.0000 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C31 1.519(6) . ? C29 C30 1.538(5) . ? C29 H29 1.0000 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 Cl1 1.752(5) . ? C32 Cl2 1.760(5) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? 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 C1 Ru1 C2 91.14(16) . . ? C1 Ru1 C3 103.41(17) . . ? C2 Ru1 C3 92.91(17) . . ? C1 Ru1 C19 86.89(15) . . ? C2 Ru1 C19 169.21(17) . . ? C3 Ru1 C19 97.86(16) . . ? C1 Ru1 C15 93.34(17) . . ? C2 Ru1 C15 92.13(16) . . ? C3 Ru1 C15 162.39(16) . . ? C19 Ru1 C15 77.42(15) . . ? C1 Ru1 Ru2 170.77(12) . . ? C2 Ru1 Ru2 83.69(12) . . ? C3 Ru1 Ru2 84.53(11) . . ? C19 Ru1 Ru2 96.77(10) . . ? C15 Ru1 Ru2 79.27(10) . . ? C5 Ru2 C4 85.43(18) . . ? C5 Ru2 C13 110.07(16) . . ? C4 Ru2 C13 164.39(17) . . ? C5 Ru2 C14 107.48(17) . . ? C4 Ru2 C14 138.05(15) . . ? C13 Ru2 C14 36.82(13) . . ? C5 Ru2 C12 139.47(16) . . ? C4 Ru2 C12 129.88(17) . . ? C13 Ru2 C12 37.00(14) . . ? C14 Ru2 C12 62.01(15) . . ? C5 Ru2 C11 168.66(16) . . ? C4 Ru2 C11 103.24(16) . . ? C13 Ru2 C11 61.15(14) . . ? C14 Ru2 C11 61.19(15) . . ? C12 Ru2 C11 37.13(13) . . ? C5 Ru2 C10 133.87(16) . . ? C4 Ru2 C10 107.52(16) . . ? C13 Ru2 C10 60.62(14) . . ? C14 Ru2 C10 36.07(14) . . ? C12 Ru2 C10 61.62(14) . . ? C11 Ru2 C10 36.70(14) . . ? C5 Ru2 Ru1 96.85(12) . . ? C4 Ru2 Ru1 95.02(13) . . ? C13 Ru2 Ru1 85.22(9) . . ? C14 Ru2 Ru1 121.63(10) . . ? C12 Ru2 Ru1 65.08(9) . . ? C11 Ru2 Ru1 89.74(10) . . ? C10 Ru2 Ru1 124.65(11) . . ? C19 N1 C17 112.1(3) . . ? C19 N1 C16 120.2(3) . . ? C17 N1 C16 127.4(3) . . ? C19 N2 C18 110.2(3) . . ? C19 N2 C20 127.8(3) . . ? C18 N2 C20 121.9(3) . . ? O1 C1 Ru1 177.0(3) . . ? O2 C2 Ru1 175.7(4) . . ? O3 C3 Ru1 177.9(4) . . ? O4 C4 Ru2 177.6(4) . . ? O5 C5 Ru2 175.6(4) . . ? C7 C6 C11 119.0(4) . . ? C7 C6 H6 120.5 . . ? C11 C6 H6 120.5 . . ? C6 C7 C8 121.6(4) . . ? C6 C7 H7 119.2 . . ? C8 C7 H7 119.2 . . ? C9 C8 C7 121.4(4) . . ? C9 C8 H8 119.3 . . ? C7 C8 H8 119.3 . . ? C8 C9 C10 119.9(4) . . ? C8 C9 H9 120.0 . . ? C10 C9 H9 120.0 . . ? C14 C10 C9 133.8(4) . . ? C14 C10 C11 107.4(3) . . ? C9 C10 C11 118.7(4) . . ? C14 C10 Ru2 69.7(2) . . ? C9 C10 Ru2 126.9(3) . . ? C11 C10 Ru2 70.3(2) . . ? C6 C11 C12 132.2(4) . . ? C6 C11 C10 119.4(3) . . ? C12 C11 C10 108.3(3) . . ? C6 C11 Ru2 125.0(3) . . ? C12 C11 Ru2 70.7(2) . . ? C10 C11 Ru2 73.0(2) . . ? C13 C12 C11 106.3(3) . . ? C13 C12 C15 128.1(3) . . ? C11 C12 C15 125.4(3) . . ? C13 C12 Ru2 70.8(2) . . ? C11 C12 Ru2 72.2(2) . . ? C15 C12 Ru2 117.9(3) . . ? C14 C13 C12 109.5(3) . . ? C14 C13 Ru2 72.2(2) . . ? C12 C13 Ru2 72.2(2) . . ? C14 C13 H13 125.3 . . ? C12 C13 H13 125.3 . . ? Ru2 C13 H13 122.0 . . ? C10 C14 C13 108.4(4) . . ? C10 C14 Ru2 74.3(2) . . ? C13 C14 Ru2 71.0(2) . . ? C10 C14 H14 125.8 . . ? C13 C14 H14 125.8 . . ? Ru2 C14 H14 120.7 . . ? C12 C15 C16 116.0(3) . . ? C12 C15 Ru1 97.3(3) . . ? C16 C15 Ru1 109.1(2) . . ? C12 C15 H15 111.2 . . ? C16 C15 H15 111.2 . . ? Ru1 C15 H15 111.2 . . ? N1 C16 C15 109.2(3) . . ? N1 C16 H16A 109.8 . . ? C15 C16 H16A 109.8 . . ? N1 C16 H16B 109.8 . . ? C15 C16 H16B 109.8 . . ? H16A C16 H16B 108.3 . . ? C18 C17 N1 106.6(4) . . ? C18 C17 H17 126.7 . . ? N1 C17 H17 126.7 . . ? C17 C18 N2 107.5(3) . . ? C17 C18 H18 126.3 . . ? N2 C18 H18 126.3 . . ? N1 C19 N2 103.6(3) . . ? N1 C19 Ru1 114.8(3) . . ? N2 C19 Ru1 140.1(3) . . ? C25 C20 C21 123.1(4) . . ? C25 C20 N2 118.3(4) . . ? C21 C20 N2 118.4(3) . . ? C22 C21 C20 116.4(4) . . ? C22 C21 C26 120.4(4) . . ? C20 C21 C26 123.2(4) . . ? C23 C22 C21 122.0(4) . . ? C23 C22 H22 119.0 . . ? C21 C22 H22 119.0 . . ? C24 C23 C22 119.7(5) . . ? C24 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? C23 C24 C25 121.9(4) . . ? C23 C24 H24 119.1 . . ? C25 C24 H24 119.1 . . ? C24 C25 C20 117.1(4) . . ? C24 C25 C29 120.1(4) . . ? C20 C25 C29 122.8(4) . . ? C21 C26 C28 113.6(4) . . ? C21 C26 C27 111.0(3) . . ? C28 C26 C27 107.9(3) . . ? C21 C26 H26 108.1 . . ? C28 C26 H26 108.1 . . ? C27 C26 H26 108.1 . . ? 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 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C31 C29 C25 112.3(4) . . ? C31 C29 C30 110.8(3) . . ? C25 C29 C30 110.3(3) . . ? C31 C29 H29 107.8 . . ? C25 C29 H29 107.8 . . ? C30 C29 H29 107.8 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? Cl1 C32 Cl2 111.2(3) . . ? Cl1 C32 H32A 109.4 . . ? Cl2 C32 H32A 109.4 . . ? Cl1 C32 H32B 109.4 . . ? Cl2 C32 H32B 109.4 . . ? H32A C32 H32B 108.0 . . ? 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 C1 Ru1 Ru2 C5 -177.1(7) . . . . ? C2 Ru1 Ru2 C5 -120.92(18) . . . . ? C3 Ru1 Ru2 C5 -27.36(17) . . . . ? C19 Ru1 Ru2 C5 69.93(17) . . . . ? C15 Ru1 Ru2 C5 145.70(16) . . . . ? C1 Ru1 Ru2 C4 -91.1(7) . . . . ? C2 Ru1 Ru2 C4 -34.93(19) . . . . ? C3 Ru1 Ru2 C4 58.62(18) . . . . ? C19 Ru1 Ru2 C4 155.92(18) . . . . ? C15 Ru1 Ru2 C4 -128.31(17) . . . . ? C1 Ru1 Ru2 C13 73.2(7) . . . . ? C2 Ru1 Ru2 C13 129.40(17) . . . . ? C3 Ru1 Ru2 C13 -137.04(16) . . . . ? C19 Ru1 Ru2 C13 -39.75(16) . . . . ? C15 Ru1 Ru2 C13 36.03(15) . . . . ? C1 Ru1 Ru2 C14 67.5(7) . . . . ? C2 Ru1 Ru2 C14 123.67(18) . . . . ? C3 Ru1 Ru2 C14 -142.78(17) . . . . ? C19 Ru1 Ru2 C14 -45.49(17) . . . . ? C15 Ru1 Ru2 C14 30.29(16) . . . . ? C1 Ru1 Ru2 C12 40.9(7) . . . . ? C2 Ru1 Ru2 C12 97.06(17) . . . . ? C3 Ru1 Ru2 C12 -169.39(16) . . . . ? C19 Ru1 Ru2 C12 -72.10(16) . . . . ? C15 Ru1 Ru2 C12 3.68(15) . . . . ? C1 Ru1 Ru2 C11 12.1(7) . . . . ? C2 Ru1 Ru2 C11 68.34(16) . . . . ? C3 Ru1 Ru2 C11 161.90(15) . . . . ? C19 Ru1 Ru2 C11 -100.81(15) . . . . ? C15 Ru1 Ru2 C11 -25.04(14) . . . . ? C1 Ru1 Ru2 C10 24.2(7) . . . . ? C2 Ru1 Ru2 C10 80.41(18) . . . . ? C3 Ru1 Ru2 C10 173.97(17) . . . . ? C19 Ru1 Ru2 C10 -88.74(17) . . . . ? C15 Ru1 Ru2 C10 -12.97(16) . . . . ? C2 Ru1 C1 O1 14(7) . . . . ? C3 Ru1 C1 O1 -79(7) . . . . ? C19 Ru1 C1 O1 -176(100) . . . . ? C15 Ru1 C1 O1 107(7) . . . . ? Ru2 Ru1 C1 O1 70(8) . . . . ? C1 Ru1 C2 O2 33(5) . . . . ? C3 Ru1 C2 O2 136(5) . . . . ? C19 Ru1 C2 O2 -47(5) . . . . ? C15 Ru1 C2 O2 -61(5) . . . . ? Ru2 Ru1 C2 O2 -140(5) . . . . ? C1 Ru1 C3 O3 80(10) . . . . ? C2 Ru1 C3 O3 -12(10) . . . . ? C19 Ru1 C3 O3 169(10) . . . . ? C15 Ru1 C3 O3 -118(10) . . . . ? Ru2 Ru1 C3 O3 -95(10) . . . . ? C5 Ru2 C4 O4 -119(10) . . . . ? C13 Ru2 C4 O4 55(11) . . . . ? C14 Ru2 C4 O4 -7(11) . . . . ? C12 Ru2 C4 O4 83(10) . . . . ? C11 Ru2 C4 O4 54(10) . . . . ? C10 Ru2 C4 O4 16(11) . . . . ? Ru1 Ru2 C4 O4 145(10) . . . . ? C4 Ru2 C5 O5 -13(5) . . . . ? C13 Ru2 C5 O5 169(5) . . . . ? C14 Ru2 C5 O5 -152(5) . . . . ? C12 Ru2 C5 O5 141(5) . . . . ? C11 Ru2 C5 O5 -153(4) . . . . ? C10 Ru2 C5 O5 -123(5) . . . . ? Ru1 Ru2 C5 O5 82(5) . . . . ? C11 C6 C7 C8 0.8(7) . . . . ? C6 C7 C8 C9 0.0(7) . . . . ? C7 C8 C9 C10 -0.4(7) . . . . ? C8 C9 C10 C14 -177.4(5) . . . . ? C8 C9 C10 C11 -0.1(6) . . . . ? C8 C9 C10 Ru2 85.8(5) . . . . ? C5 Ru2 C10 C14 -52.2(3) . . . . ? C4 Ru2 C10 C14 -153.0(3) . . . . ? C13 Ru2 C10 C14 38.1(2) . . . . ? C12 Ru2 C10 C14 80.5(3) . . . . ? C11 Ru2 C10 C14 118.2(3) . . . . ? Ru1 Ru2 C10 C14 97.7(2) . . . . ? C5 Ru2 C10 C9 77.9(4) . . . . ? C4 Ru2 C10 C9 -22.9(4) . . . . ? C13 Ru2 C10 C9 168.2(5) . . . . ? C14 Ru2 C10 C9 130.2(5) . . . . ? C12 Ru2 C10 C9 -149.3(4) . . . . ? C11 Ru2 C10 C9 -111.7(5) . . . . ? Ru1 Ru2 C10 C9 -132.1(4) . . . . ? C5 Ru2 C10 C11 -170.4(2) . . . . ? C4 Ru2 C10 C11 88.8(2) . . . . ? C13 Ru2 C10 C11 -80.1(2) . . . . ? C14 Ru2 C10 C11 -118.2(3) . . . . ? C12 Ru2 C10 C11 -37.7(2) . . . . ? Ru1 Ru2 C10 C11 -20.5(2) . . . . ? C7 C6 C11 C12 174.4(4) . . . . ? C7 C6 C11 C10 -1.3(6) . . . . ? C7 C6 C11 Ru2 -90.5(4) . . . . ? C14 C10 C11 C6 178.9(4) . . . . ? C9 C10 C11 C6 1.0(6) . . . . ? Ru2 C10 C11 C6 -121.1(4) . . . . ? C14 C10 C11 C12 2.2(5) . . . . ? C9 C10 C11 C12 -175.7(4) . . . . ? Ru2 C10 C11 C12 62.3(3) . . . . ? C14 C10 C11 Ru2 -60.0(3) . . . . ? C9 C10 C11 Ru2 122.0(4) . . . . ? C5 Ru2 C11 C6 152.0(7) . . . . ? C4 Ru2 C11 C6 12.8(4) . . . . ? C13 Ru2 C11 C6 -167.0(4) . . . . ? C14 Ru2 C11 C6 150.7(4) . . . . ? C12 Ru2 C11 C6 -128.5(4) . . . . ? C10 Ru2 C11 C6 114.4(4) . . . . ? Ru1 Ru2 C11 C6 -82.3(3) . . . . ? C5 Ru2 C11 C12 -79.5(8) . . . . ? C4 Ru2 C11 C12 141.3(2) . . . . ? C13 Ru2 C11 C12 -38.5(2) . . . . ? C14 Ru2 C11 C12 -80.7(2) . . . . ? C10 Ru2 C11 C12 -117.1(3) . . . . ? Ru1 Ru2 C11 C12 46.2(2) . . . . ? C5 Ru2 C11 C10 37.6(9) . . . . ? C4 Ru2 C11 C10 -101.6(2) . . . . ? C13 Ru2 C11 C10 78.6(2) . . . . ? C14 Ru2 C11 C10 36.3(2) . . . . ? C12 Ru2 C11 C10 117.1(3) . . . . ? Ru1 Ru2 C11 C10 163.3(2) . . . . ? C6 C11 C12 C13 -176.9(4) . . . . ? C10 C11 C12 C13 -0.8(4) . . . . ? Ru2 C11 C12 C13 63.0(3) . . . . ? C6 C11 C12 C15 8.1(7) . . . . ? C10 C11 C12 C15 -175.8(4) . . . . ? Ru2 C11 C12 C15 -112.0(4) . . . . ? C6 C11 C12 Ru2 120.1(5) . . . . ? C10 C11 C12 Ru2 -63.8(3) . . . . ? C5 Ru2 C12 C13 47.6(3) . . . . ? C4 Ru2 C12 C13 -167.6(2) . . . . ? C14 Ru2 C12 C13 -36.8(2) . . . . ? C11 Ru2 C12 C13 -115.1(3) . . . . ? C10 Ru2 C12 C13 -77.9(2) . . . . ? Ru1 Ru2 C12 C13 117.6(2) . . . . ? C5 Ru2 C12 C11 162.7(3) . . . . ? C4 Ru2 C12 C11 -52.5(3) . . . . ? C13 Ru2 C12 C11 115.1(3) . . . . ? C14 Ru2 C12 C11 78.3(2) . . . . ? C10 Ru2 C12 C11 37.2(2) . . . . ? Ru1 Ru2 C12 C11 -127.2(2) . . . . ? C5 Ru2 C12 C15 -76.1(4) . . . . ? C4 Ru2 C12 C15 68.7(3) . . . . ? C13 Ru2 C12 C15 -123.7(4) . . . . ? C14 Ru2 C12 C15 -160.5(3) . . . . ? C11 Ru2 C12 C15 121.2(4) . . . . ? C10 Ru2 C12 C15 158.4(3) . . . . ? Ru1 Ru2 C12 C15 -6.1(2) . . . . ? C11 C12 C13 C14 -0.9(5) . . . . ? C15 C12 C13 C14 173.9(4) . . . . ? Ru2 C12 C13 C14 63.0(3) . . . . ? C11 C12 C13 Ru2 -63.9(3) . . . . ? C15 C12 C13 Ru2 110.9(4) . . . . ? C5 Ru2 C13 C14 92.6(3) . . . . ? C4 Ru2 C13 C14 -80.3(6) . . . . ? C12 Ru2 C13 C14 -118.1(3) . . . . ? C11 Ru2 C13 C14 -79.5(3) . . . . ? C10 Ru2 C13 C14 -37.3(2) . . . . ? Ru1 Ru2 C13 C14 -171.8(2) . . . . ? C5 Ru2 C13 C12 -149.3(2) . . . . ? C4 Ru2 C13 C12 37.8(7) . . . . ? C14 Ru2 C13 C12 118.1(3) . . . . ? C11 Ru2 C13 C12 38.6(2) . . . . ? C10 Ru2 C13 C12 80.8(2) . . . . ? Ru1 Ru2 C13 C12 -53.73(19) . . . . ? C9 C10 C14 C13 174.7(5) . . . . ? C11 C10 C14 C13 -2.8(5) . . . . ? Ru2 C10 C14 C13 -63.2(3) . . . . ? C9 C10 C14 Ru2 -122.1(5) . . . . ? C11 C10 C14 Ru2 60.4(3) . . . . ? C12 C13 C14 C10 2.4(5) . . . . ? Ru2 C13 C14 C10 65.4(3) . . . . ? C12 C13 C14 Ru2 -63.0(3) . . . . ? C5 Ru2 C14 C10 143.3(3) . . . . ? C4 Ru2 C14 C10 40.3(4) . . . . ? C13 Ru2 C14 C10 -116.3(4) . . . . ? C12 Ru2 C14 C10 -79.4(3) . . . . ? C11 Ru2 C14 C10 -37.0(2) . . . . ? Ru1 Ru2 C14 C10 -106.8(2) . . . . ? C5 Ru2 C14 C13 -100.4(3) . . . . ? C4 Ru2 C14 C13 156.6(3) . . . . ? C12 Ru2 C14 C13 37.0(2) . . . . ? C11 Ru2 C14 C13 79.4(3) . . . . ? C10 Ru2 C14 C13 116.3(4) . . . . ? Ru1 Ru2 C14 C13 9.6(3) . . . . ? C13 C12 C15 C16 35.9(6) . . . . ? C11 C12 C15 C16 -150.1(4) . . . . ? Ru2 C12 C15 C16 122.6(3) . . . . ? C13 C12 C15 Ru1 -79.5(4) . . . . ? C11 C12 C15 Ru1 94.4(4) . . . . ? Ru2 C12 C15 Ru1 7.2(3) . . . . ? C1 Ru1 C15 C12 -179.6(2) . . . . ? C2 Ru1 C15 C12 -88.4(2) . . . . ? C3 Ru1 C15 C12 18.2(6) . . . . ? C19 Ru1 C15 C12 94.3(2) . . . . ? Ru2 Ru1 C15 C12 -5.2(2) . . . . ? C1 Ru1 C15 C16 59.6(3) . . . . ? C2 Ru1 C15 C16 150.9(3) . . . . ? C3 Ru1 C15 C16 -102.6(5) . . . . ? C19 Ru1 C15 C16 -26.5(3) . . . . ? Ru2 Ru1 C15 C16 -126.0(3) . . . . ? C19 N1 C16 C15 -17.7(5) . . . . ? C17 N1 C16 C15 170.0(3) . . . . ? C12 C15 C16 N1 -77.7(4) . . . . ? Ru1 C15 C16 N1 30.8(4) . . . . ? C19 N1 C17 C18 0.3(4) . . . . ? C16 N1 C17 C18 173.1(4) . . . . ? N1 C17 C18 N2 0.6(4) . . . . ? C19 N2 C18 C17 -1.3(4) . . . . ? C20 N2 C18 C17 -179.7(3) . . . . ? C17 N1 C19 N2 -1.0(4) . . . . ? C16 N1 C19 N2 -174.4(3) . . . . ? C17 N1 C19 Ru1 167.8(2) . . . . ? C16 N1 C19 Ru1 -5.5(4) . . . . ? C18 N2 C19 N1 1.4(4) . . . . ? C20 N2 C19 N1 179.6(3) . . . . ? C18 N2 C19 Ru1 -162.7(3) . . . . ? C20 N2 C19 Ru1 15.5(7) . . . . ? C1 Ru1 C19 N1 -75.9(3) . . . . ? C2 Ru1 C19 N1 3.8(10) . . . . ? C3 Ru1 C19 N1 -179.0(3) . . . . ? C15 Ru1 C19 N1 18.3(3) . . . . ? Ru2 Ru1 C19 N1 95.6(3) . . . . ? C1 Ru1 C19 N2 87.1(4) . . . . ? C2 Ru1 C19 N2 166.7(7) . . . . ? C3 Ru1 C19 N2 -16.0(5) . . . . ? C15 Ru1 C19 N2 -178.8(5) . . . . ? Ru2 Ru1 C19 N2 -101.4(4) . . . . ? C19 N2 C20 C25 -81.8(5) . . . . ? C18 N2 C20 C25 96.3(4) . . . . ? C19 N2 C20 C21 103.2(5) . . . . ? C18 N2 C20 C21 -78.7(5) . . . . ? C25 C20 C21 C22 2.2(6) . . . . ? N2 C20 C21 C22 176.9(3) . . . . ? C25 C20 C21 C26 -174.9(4) . . . . ? N2 C20 C21 C26 -0.2(5) . . . . ? C20 C21 C22 C23 -1.2(6) . . . . ? C26 C21 C22 C23 176.0(4) . . . . ? C21 C22 C23 C24 -0.2(7) . . . . ? C22 C23 C24 C25 0.6(7) . . . . ? C23 C24 C25 C20 0.3(6) . . . . ? C23 C24 C25 C29 -176.6(4) . . . . ? C21 C20 C25 C24 -1.8(6) . . . . ? N2 C20 C25 C24 -176.5(3) . . . . ? C21 C20 C25 C29 175.0(4) . . . . ? N2 C20 C25 C29 0.3(5) . . . . ? C22 C21 C26 C28 37.9(5) . . . . ? C20 C21 C26 C28 -145.1(4) . . . . ? C22 C21 C26 C27 -83.9(5) . . . . ? C20 C21 C26 C27 93.1(5) . . . . ? C24 C25 C29 C31 -52.7(5) . . . . ? C20 C25 C29 C31 130.6(4) . . . . ? C24 C25 C29 C30 71.4(5) . . . . ? C20 C25 C29 C30 -105.3(4) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.076 _refine_diff_density_min -0.681 _refine_diff_density_rms 0.107 #===END data_726843 _database_code_depnum_ccdc_archive 'CCDC 726843' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H28 N2 O8 Ru3' _chemical_formula_sum 'C34 H28 N2 O8 Ru3' _chemical_formula_weight 895.79 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' 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 14.419(3) _cell_length_b 15.676(3) _cell_length_c 16.866(3) _cell_angle_alpha 91.674(2) _cell_angle_beta 98.914(3) _cell_angle_gamma 116.114(3) _cell_volume 3361.5(10) _cell_formula_units_Z 4 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 10906 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 27.9 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.770 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1768 _exptl_absorpt_coefficient_mu 1.384 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8299 _exptl_absorpt_correction_T_max 0.8515 _exptl_absorpt_process_details crystalclear _exptl_special_details ; Due to poor quality of the single crystal, the range of ADP and GOF are not good, and the Rint parameter is higher than 0.1. ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 41332 _diffrn_reflns_av_R_equivalents 0.1461 _diffrn_reflns_av_sigmaI/netI 0.2418 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 27.88 _reflns_number_total 15841 _reflns_number_gt 6754 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'CrystalStructure 3.7.0' _refine_special_details ; Some atoms'thermal parameters were restained to be isotropic. 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^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15841 _refine_ls_number_parameters 861 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0979 _refine_ls_R_factor_gt 0.0568 _refine_ls_wR_factor_ref 0.1416 _refine_ls_wR_factor_gt 0.1244 _refine_ls_goodness_of_fit_ref 0.761 _refine_ls_restrained_S_all 0.761 _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 0.35856(4) 0.27546(4) 0.66633(4) 0.01763(15) Uani 1 1 d . . . Ru2 Ru 0.51195(4) 0.26787(4) 0.78549(3) 0.01469(14) Uani 1 1 d D . . Ru3 Ru 0.30592(5) 0.24429(4) 0.81788(4) 0.02092(16) Uani 1 1 d D . . H1 H 0.421(2) 0.226(4) 0.857(3) 0.031 Uiso 1 1 d D . . Ru4 Ru 0.63832(4) 0.89595(4) 0.83352(3) 0.01712(15) Uani 1 1 d . . . Ru5 Ru 0.68989(4) 0.90121(4) 0.68114(4) 0.01819(15) Uani 1 1 d D . . Ru6 Ru 0.48584(4) 0.75717(4) 0.71474(3) 0.01478(14) Uani 1 1 d D . . H2 H 0.587(2) 0.777(2) 0.653(3) 0.022 Uiso 1 1 d D . . N1 N 0.7169(4) 0.3514(4) 0.7050(3) 0.0163(13) Uani 1 1 d . . . N2 N 0.5846(4) 0.2225(4) 0.6469(3) 0.0154(13) Uani 1 1 d . . . N3 N 0.2808(4) 0.6758(4) 0.7961(3) 0.0149(13) Uani 1 1 d . . . N4 N 0.4151(4) 0.6573(4) 0.8528(3) 0.0176(14) Uani 1 1 d . . . O1 O 0.4778(4) 0.4742(3) 0.7577(3) 0.0342(14) Uani 1 1 d . . . O2 O 0.4661(4) 0.3289(4) 0.5206(3) 0.0465(17) Uani 1 1 d . . . O3 O 0.1759(4) 0.3096(4) 0.5822(4) 0.0460(18) Uani 1 1 d . . . O4 O 0.4224(4) 0.4275(4) 0.9353(4) 0.0424(16) Uani 1 1 d . . . O5 O 0.2082(4) 0.0992(4) 0.9323(4) 0.0456(17) Uani 1 1 d . . . O6 O 0.1185(5) 0.2859(5) 0.7748(4) 0.061(2) Uani 1 1 d . . . O7 O 0.6460(4) 0.4499(4) 0.9026(3) 0.0338(14) Uani 1 1 d . . . O8 O 0.5956(4) 0.1513(4) 0.8835(3) 0.0299(14) Uani 1 1 d . . . O9 O 0.5358(4) 0.8663(4) 0.9820(3) 0.0479(17) Uani 1 1 d . . . O10 O 0.8219(4) 1.0832(4) 0.9157(4) 0.0525(18) Uani 1 1 d . . . O11 O 0.5150(4) 0.9901(4) 0.7443(3) 0.0390(16) Uani 1 1 d . . . O12 O 0.3479(4) 0.8211(4) 0.5991(3) 0.0342(15) Uani 1 1 d . . . O13 O 0.4073(4) 0.5664(4) 0.6172(3) 0.0313(14) Uani 1 1 d . . . O14 O 0.5658(4) 0.9806(4) 0.5661(3) 0.0398(16) Uani 1 1 d . . . O15 O 0.7795(4) 0.8247(4) 0.5621(3) 0.0387(15) Uani 1 1 d . . . O16 O 0.8831(4) 1.0957(4) 0.7159(4) 0.0466(17) Uani 1 1 d . . . C1 C 0.4410(6) 0.3959(5) 0.7317(5) 0.029(2) Uani 1 1 d . . . C2 C 0.4270(6) 0.3090(5) 0.5745(5) 0.0282(19) Uani 1 1 d . . . C3 C 0.2435(6) 0.2963(5) 0.6140(5) 0.0262(19) Uani 1 1 d . . . C4 C 0.3822(6) 0.3602(5) 0.8942(5) 0.0255(19) Uani 1 1 d . . . C5 C 0.2476(6) 0.1574(6) 0.8922(5) 0.031(2) Uani 1 1 d . . . C6 C 0.1892(7) 0.2706(6) 0.7920(5) 0.038(2) Uani 1 1 d . . . C7 C 0.5962(5) 0.3826(5) 0.8588(4) 0.0218(17) Uani 1 1 d . . . C8 C 0.5647(5) 0.1974(5) 0.8457(4) 0.0222(18) Uani 1 1 d . . . C9 C 0.6854(6) 0.6090(5) 0.6849(5) 0.039(2) Uani 1 1 d . . . H9A H 0.7463 0.6712 0.6864 0.058 Uiso 1 1 calc R . . H9B H 0.6617 0.6039 0.7367 0.058 Uiso 1 1 calc R . . H9C H 0.6285 0.6029 0.6415 0.058 Uiso 1 1 calc R . . C10 C 0.7587(7) 0.5412(6) 0.5903(5) 0.050(3) Uani 1 1 d . . . H10A H 0.7727 0.4871 0.5771 0.074 Uiso 1 1 calc R . . H10B H 0.8241 0.6008 0.5966 0.074 Uiso 1 1 calc R . . H10C H 0.7065 0.5433 0.5467 0.074 Uiso 1 1 calc R . . C11 C 0.7165(6) 0.5291(5) 0.6693(5) 0.0275(19) Uani 1 1 d . . . H11 H 0.6509 0.4671 0.6613 0.033 Uiso 1 1 calc R . . C12 C 0.7924(5) 0.5232(5) 0.7369(4) 0.0182(16) Uani 1 1 d . . . C13 C 0.8711(6) 0.6037(5) 0.7850(5) 0.0255(19) Uani 1 1 d . . . H13 H 0.8772 0.6649 0.7741 0.031 Uiso 1 1 calc R . . C14 C 0.9400(6) 0.5979(5) 0.8474(5) 0.030(2) Uani 1 1 d . . . H14 H 0.9947 0.6548 0.8773 0.036 Uiso 1 1 calc R . . C15 C 0.9314(5) 0.5113(5) 0.8674(5) 0.0265(19) Uani 1 1 d . . . H15 H 0.9784 0.5086 0.9123 0.032 Uiso 1 1 calc R . . C16 C 0.8547(5) 0.4272(5) 0.8229(4) 0.0179(16) Uani 1 1 d . . . C17 C 0.7892(5) 0.4366(5) 0.7579(4) 0.0156(16) Uani 1 1 d U . . C18 C 0.8447(5) 0.3324(5) 0.8465(4) 0.0214(17) Uani 1 1 d . . . H18 H 0.7755 0.2821 0.8167 0.026 Uiso 1 1 calc R . . C19 C 0.9312(6) 0.3109(5) 0.8211(5) 0.037(2) Uani 1 1 d . . . H19A H 0.9206 0.2473 0.8349 0.056 Uiso 1 1 calc R . . H19B H 1.0003 0.3590 0.8495 0.056 Uiso 1 1 calc R . . H19C H 0.9277 0.3127 0.7627 0.056 Uiso 1 1 calc R . . C20 C 0.8445(6) 0.3255(6) 0.9363(4) 0.036(2) Uani 1 1 d . . . H20A H 0.7955 0.3474 0.9525 0.055 Uiso 1 1 calc R . . H20B H 0.9154 0.3656 0.9670 0.055 Uiso 1 1 calc R . . H20C H 0.8224 0.2589 0.9472 0.055 Uiso 1 1 calc R . . C21 C 0.7452(5) 0.3202(5) 0.6391(4) 0.0231(18) Uani 1 1 d . . . H21 H 0.8114 0.3505 0.6228 0.028 Uiso 1 1 calc R . . C22 C 0.6624(5) 0.2394(5) 0.6024(4) 0.0227(18) Uani 1 1 d . . . H22 H 0.6583 0.2018 0.5555 0.027 Uiso 1 1 calc R . . C23 C 0.6166(5) 0.2902(5) 0.7094(4) 0.0151(16) Uani 1 1 d . . . C24 C 0.4792(5) 0.1462(5) 0.6325(4) 0.0168(16) Uani 1 1 d . . . H24A H 0.4805 0.0847 0.6421 0.020 Uiso 1 1 calc R . . H24B H 0.4449 0.1412 0.5758 0.020 Uiso 1 1 calc R . . C25 C 0.4190(5) 0.1675(4) 0.6890(4) 0.0113(14) Uani 1 1 d . . . C26 C 0.3089(5) 0.1148(5) 0.6730(4) 0.0164(16) Uani 1 1 d U . . C27 C 0.2356(5) 0.0350(5) 0.6116(4) 0.0175(16) Uani 1 1 d . . . C28 C 0.2551(6) -0.0218(5) 0.5578(4) 0.0248(19) Uani 1 1 d . . . H28 H 0.3247 -0.0129 0.5578 0.030 Uiso 1 1 calc R . . C29 C 0.1702(6) -0.0919(5) 0.5042(5) 0.032(2) Uani 1 1 d . . . H29 H 0.1826 -0.1294 0.4658 0.038 Uiso 1 1 calc R . . C30 C 0.0681(6) -0.1080(5) 0.5057(5) 0.034(2) Uani 1 1 d . . . H30 H 0.0113 -0.1557 0.4683 0.041 Uiso 1 1 calc R . . C31 C 0.0489(6) -0.0547(6) 0.5616(5) 0.038(2) Uani 1 1 d . . . H31 H -0.0213 -0.0671 0.5641 0.045 Uiso 1 1 calc R . . C32 C 0.1332(6) 0.0176(5) 0.6145(5) 0.0246(19) Uani 1 1 d . . . C33 C 0.1326(5) 0.0831(5) 0.6801(5) 0.030(2) Uani 1 1 d . . . H33A H 0.0944 0.0462 0.7212 0.036 Uiso 1 1 calc R . . H33B H 0.0984 0.1222 0.6579 0.036 Uiso 1 1 calc R . . C34 C 0.2483(5) 0.1467(5) 0.7170(4) 0.0180(16) Uani 1 1 d . . . C35 C 0.5742(6) 0.8778(5) 0.9268(5) 0.0264(19) Uani 1 1 d . . . C36 C 0.7530(6) 1.0136(5) 0.8860(5) 0.0277(19) Uani 1 1 d . . . C37 C 0.5566(6) 0.9452(5) 0.7712(5) 0.030(2) Uani 1 1 d . . . C38 C 0.4003(6) 0.7976(5) 0.6425(5) 0.0240(18) Uani 1 1 d . . . C39 C 0.4351(5) 0.6386(5) 0.6533(4) 0.0222(18) Uani 1 1 d . . . C40 C 0.6117(6) 0.9500(5) 0.6079(5) 0.0267(19) Uani 1 1 d . . . C41 C 0.7443(6) 0.8543(5) 0.6044(5) 0.0256(19) Uani 1 1 d . . . C42 C 0.2480(7) 0.8362(6) 0.9155(5) 0.051(3) Uani 1 1 d . . . H42A H 0.2268 0.7685 0.9219 0.077 Uiso 1 1 calc R . . H42B H 0.1874 0.8492 0.9145 0.077 Uiso 1 1 calc R . . H42C H 0.3038 0.8759 0.9609 0.077 Uiso 1 1 calc R . . C43 C 0.2886(6) 0.8592(5) 0.8366(5) 0.0273(19) Uani 1 1 d . . . H43 H 0.3546 0.8517 0.8418 0.033 Uiso 1 1 calc R . . C44 C 0.3180(6) 0.9650(5) 0.8260(5) 0.041(2) Uani 1 1 d . . . H44A H 0.2567 0.9764 0.8272 0.062 Uiso 1 1 calc R . . H44B H 0.3408 0.9796 0.7741 0.062 Uiso 1 1 calc R . . H44C H 0.3753 1.0060 0.8699 0.062 Uiso 1 1 calc R . . C45 C 0.2104(6) 0.7889(5) 0.7664(4) 0.0224(18) Uani 1 1 d . . . C46 C 0.1355(6) 0.8089(6) 0.7190(5) 0.031(2) Uani 1 1 d . . . H46 H 0.1328 0.8672 0.7309 0.038 Uiso 1 1 calc R . . C47 C 0.0649(6) 0.7444(6) 0.6545(5) 0.038(2) Uani 1 1 d . . . H47 H 0.0121 0.7573 0.6242 0.045 Uiso 1 1 calc R . . C48 C 0.0716(6) 0.6619(6) 0.6346(5) 0.035(2) Uani 1 1 d . . . H48 H 0.0249 0.6197 0.5889 0.042 Uiso 1 1 calc R . . C49 C 0.1440(5) 0.6387(5) 0.6792(5) 0.0230(18) Uani 1 1 d . . . C50 C 0.2113(5) 0.7042(5) 0.7452(4) 0.0200(17) Uani 1 1 d . . . C51 C 0.0474(7) 0.4635(6) 0.6679(6) 0.060(3) Uani 1 1 d . . . H51A H -0.0138 0.4657 0.6351 0.090 Uiso 1 1 calc R . . H51B H 0.0421 0.4664 0.7250 0.090 Uiso 1 1 calc R . . H51C H 0.0494 0.4039 0.6517 0.090 Uiso 1 1 calc R . . C52 C 0.1465(6) 0.5475(5) 0.6552(5) 0.030(2) Uani 1 1 d . . . H52 H 0.2077 0.5455 0.6907 0.036 Uiso 1 1 calc R . . C53 C 0.1601(6) 0.5399(6) 0.5668(5) 0.039(2) Uani 1 1 d . . . H53A H 0.2252 0.5941 0.5594 0.058 Uiso 1 1 calc R . . H53B H 0.1002 0.5406 0.5309 0.058 Uiso 1 1 calc R . . H53C H 0.1636 0.4801 0.5541 0.058 Uiso 1 1 calc R . . C54 C 0.2529(6) 0.6231(5) 0.8605(4) 0.0252(19) Uani 1 1 d . . . H54 H 0.1865 0.5988 0.8766 0.030 Uiso 1 1 calc R . . C55 C 0.3367(5) 0.6125(5) 0.8962(4) 0.0248(18) Uani 1 1 d . . . H55 H 0.3409 0.5802 0.9424 0.030 Uiso 1 1 calc R . . C56 C 0.3826(5) 0.6966(5) 0.7911(4) 0.0159(16) Uani 1 1 d . . . C57 C 0.5221(5) 0.6675(5) 0.8657(4) 0.0161(16) Uani 1 1 d . . . H57A H 0.5210 0.6049 0.8531 0.019 Uiso 1 1 calc R . . H57B H 0.5569 0.6913 0.9227 0.019 Uiso 1 1 calc R . . C58 C 0.5807(5) 0.7376(4) 0.8105(4) 0.0138(15) Uani 1 1 d . . . C59 C 0.6923(5) 0.7773(5) 0.8239(4) 0.0158(16) Uani 1 1 d . . . C60 C 0.7659(5) 0.7618(5) 0.8874(4) 0.0178(16) Uani 1 1 d . . . C61 C 0.7497(6) 0.6923(5) 0.9390(4) 0.0215(17) Uani 1 1 d . . . H61 H 0.6810 0.6428 0.9382 0.026 Uiso 1 1 calc R . . C62 C 0.8341(6) 0.6957(5) 0.9915(5) 0.028(2) Uani 1 1 d . . . H62 H 0.8239 0.6482 1.0276 0.034 Uiso 1 1 calc R . . C63 C 0.9341(6) 0.7675(6) 0.9924(5) 0.036(2) Uani 1 1 d . . . H63 H 0.9915 0.7696 1.0302 0.043 Uiso 1 1 calc R . . C64 C 0.9524(6) 0.8360(6) 0.9398(5) 0.035(2) Uani 1 1 d . . . H64 H 1.0216 0.8848 0.9407 0.042 Uiso 1 1 calc R . . C65 C 0.8683(6) 0.8326(5) 0.8856(4) 0.0239(18) Uani 1 1 d . . . C66 C 0.8668(5) 0.8931(5) 0.8179(4) 0.0244(18) Uani 1 1 d . . . H66A H 0.9056 0.8850 0.7770 0.029 Uiso 1 1 calc R . . H66B H 0.8988 0.9615 0.8387 0.029 Uiso 1 1 calc R . . C67 C 0.7498(5) 0.8559(5) 0.7818(4) 0.0182(16) Uani 1 1 d . . . C68 C 0.8113(6) 1.0244(6) 0.7038(5) 0.034(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0152(3) 0.0176(3) 0.0181(3) 0.0041(3) 0.0029(2) 0.0055(3) Ru2 0.0123(3) 0.0168(3) 0.0120(3) 0.0004(2) 0.0028(2) 0.0037(2) Ru3 0.0180(3) 0.0247(4) 0.0220(4) 0.0042(3) 0.0092(3) 0.0095(3) Ru4 0.0183(3) 0.0164(3) 0.0138(3) -0.0003(2) 0.0011(2) 0.0060(3) Ru5 0.0158(3) 0.0196(3) 0.0156(3) 0.0031(3) 0.0039(2) 0.0045(3) Ru6 0.0131(3) 0.0178(3) 0.0111(3) 0.0020(2) 0.0022(2) 0.0049(3) N1 0.016(3) 0.017(3) 0.014(3) 0.004(3) 0.005(3) 0.005(3) N2 0.011(3) 0.015(3) 0.016(3) -0.001(2) 0.001(2) 0.003(3) N3 0.013(3) 0.016(3) 0.016(3) 0.007(3) 0.006(2) 0.005(3) N4 0.014(3) 0.025(4) 0.014(3) 0.005(3) 0.002(2) 0.009(3) O1 0.049(4) 0.012(3) 0.033(4) -0.003(3) 0.014(3) 0.004(3) O2 0.047(4) 0.069(5) 0.026(4) 0.024(3) 0.023(3) 0.022(4) O3 0.026(3) 0.051(4) 0.063(5) 0.015(4) 0.000(3) 0.022(3) O4 0.041(4) 0.033(4) 0.044(4) -0.004(3) 0.016(3) 0.006(3) O5 0.053(4) 0.040(4) 0.051(4) 0.021(3) 0.032(3) 0.019(3) O6 0.050(5) 0.092(6) 0.072(5) 0.015(4) 0.024(4) 0.054(4) O7 0.030(3) 0.031(4) 0.028(3) -0.008(3) 0.005(3) 0.004(3) O8 0.023(3) 0.032(3) 0.034(4) 0.012(3) 0.002(3) 0.013(3) O9 0.051(4) 0.064(5) 0.032(4) 0.006(3) 0.023(3) 0.024(4) O10 0.042(4) 0.039(4) 0.052(5) -0.010(3) 0.011(3) -0.003(3) O11 0.050(4) 0.062(4) 0.031(4) 0.022(3) 0.015(3) 0.046(4) O12 0.034(3) 0.047(4) 0.032(4) 0.014(3) 0.005(3) 0.027(3) O13 0.029(3) 0.022(3) 0.035(4) -0.009(3) 0.000(3) 0.007(3) O14 0.039(4) 0.049(4) 0.042(4) 0.021(3) 0.015(3) 0.026(3) O15 0.027(3) 0.053(4) 0.036(4) -0.010(3) 0.013(3) 0.016(3) O16 0.041(4) 0.035(4) 0.044(4) 0.004(3) 0.009(3) -0.001(3) C1 0.036(5) 0.026(5) 0.023(5) 0.011(4) 0.011(4) 0.011(4) C2 0.023(5) 0.033(5) 0.022(5) 0.002(4) -0.004(4) 0.009(4) C3 0.030(5) 0.019(4) 0.030(5) 0.003(4) 0.008(4) 0.011(4) C4 0.025(5) 0.022(5) 0.028(5) 0.006(4) 0.017(4) 0.004(4) C5 0.031(5) 0.030(5) 0.031(5) 0.005(4) 0.013(4) 0.012(4) C6 0.034(5) 0.046(6) 0.041(6) 0.002(5) 0.019(4) 0.021(5) C7 0.020(4) 0.019(4) 0.025(4) -0.001(3) 0.013(3) 0.004(3) C8 0.010(4) 0.033(5) 0.016(4) 0.006(3) 0.008(3) 0.002(3) C9 0.037(5) 0.036(6) 0.041(6) 0.008(4) -0.001(4) 0.017(4) C10 0.050(6) 0.076(8) 0.033(6) 0.015(5) 0.012(5) 0.036(6) C11 0.030(5) 0.016(4) 0.037(5) 0.005(4) 0.009(4) 0.010(4) C12 0.020(4) 0.011(4) 0.023(4) 0.004(3) 0.007(3) 0.006(3) C13 0.029(5) 0.013(4) 0.035(5) 0.005(4) 0.007(4) 0.009(4) C14 0.019(4) 0.027(5) 0.033(5) -0.011(4) 0.002(4) 0.001(4) C15 0.019(4) 0.022(5) 0.031(5) -0.001(4) -0.004(4) 0.006(4) C16 0.015(4) 0.019(4) 0.018(4) 0.000(3) 0.004(3) 0.006(3) C17 0.005(3) 0.019(4) 0.020(4) -0.003(3) 0.004(3) 0.002(3) C18 0.011(4) 0.026(5) 0.021(4) 0.005(3) 0.000(3) 0.004(3) C19 0.042(5) 0.037(6) 0.045(6) 0.014(4) 0.017(5) 0.026(5) C20 0.045(6) 0.045(6) 0.022(5) 0.015(4) 0.009(4) 0.022(5) C21 0.013(4) 0.029(5) 0.023(4) -0.005(3) 0.006(3) 0.004(3) C22 0.014(4) 0.027(5) 0.023(4) -0.001(3) 0.010(3) 0.004(3) C23 0.012(4) 0.018(4) 0.010(4) 0.003(3) 0.004(3) 0.000(3) C24 0.017(4) 0.020(4) 0.014(4) 0.001(3) 0.001(3) 0.009(3) C25 0.015(4) 0.013(4) 0.009(3) 0.003(3) -0.001(3) 0.010(3) C26 0.020(4) 0.006(3) 0.014(4) 0.001(3) 0.001(3) -0.001(3) C27 0.011(4) 0.015(4) 0.021(4) 0.009(3) 0.002(3) 0.001(3) C28 0.021(4) 0.018(4) 0.019(4) 0.004(3) -0.002(3) -0.003(3) C29 0.037(5) 0.020(5) 0.024(5) 0.001(4) -0.001(4) 0.002(4) C30 0.022(5) 0.023(5) 0.040(6) 0.001(4) -0.009(4) -0.001(4) C31 0.018(5) 0.034(6) 0.047(6) 0.011(5) -0.008(4) 0.002(4) C32 0.015(4) 0.019(4) 0.034(5) 0.011(4) 0.000(3) 0.004(3) C33 0.020(4) 0.028(5) 0.042(6) 0.018(4) 0.009(4) 0.009(4) C34 0.017(4) 0.016(4) 0.017(4) 0.010(3) 0.004(3) 0.003(3) C35 0.032(5) 0.024(5) 0.020(4) -0.003(3) 0.003(4) 0.010(4) C36 0.031(5) 0.016(4) 0.032(5) 0.002(4) 0.012(4) 0.005(4) C37 0.045(5) 0.029(5) 0.024(5) 0.001(4) 0.014(4) 0.022(4) C38 0.024(5) 0.027(5) 0.025(5) 0.007(4) 0.019(4) 0.011(4) C39 0.020(4) 0.027(5) 0.021(4) 0.013(4) 0.007(3) 0.010(4) C40 0.026(5) 0.032(5) 0.023(5) 0.008(4) 0.014(4) 0.011(4) C41 0.017(4) 0.028(5) 0.026(5) -0.001(4) 0.004(3) 0.005(4) C42 0.057(7) 0.057(7) 0.026(5) 0.009(5) 0.015(5) 0.011(5) C43 0.030(5) 0.036(5) 0.025(5) 0.009(4) 0.015(4) 0.019(4) C44 0.042(6) 0.030(5) 0.048(6) 0.004(4) 0.012(5) 0.012(4) C45 0.025(4) 0.028(5) 0.022(4) 0.014(4) 0.009(3) 0.017(4) C46 0.032(5) 0.029(5) 0.041(6) 0.018(4) 0.012(4) 0.019(4) C47 0.021(5) 0.056(7) 0.037(6) 0.019(5) 0.003(4) 0.017(5) C48 0.029(5) 0.043(6) 0.030(5) -0.001(4) -0.007(4) 0.019(4) C49 0.016(4) 0.022(5) 0.025(4) 0.008(3) 0.006(3) 0.003(3) C50 0.012(4) 0.027(5) 0.023(4) 0.015(4) 0.009(3) 0.009(3) C51 0.056(7) 0.039(6) 0.078(9) 0.016(6) 0.031(6) 0.009(5) C52 0.021(4) 0.033(5) 0.027(5) -0.004(4) -0.001(4) 0.005(4) C53 0.029(5) 0.055(6) 0.026(5) -0.003(4) 0.003(4) 0.015(5) C54 0.019(4) 0.031(5) 0.026(5) 0.011(4) 0.009(3) 0.009(4) C55 0.018(4) 0.036(5) 0.018(4) 0.012(4) 0.011(3) 0.007(4) C56 0.016(4) 0.020(4) 0.013(4) 0.005(3) 0.008(3) 0.007(3) C57 0.016(4) 0.014(4) 0.016(4) 0.003(3) -0.005(3) 0.006(3) C58 0.019(4) 0.007(4) 0.011(4) -0.001(3) -0.001(3) 0.004(3) C59 0.016(4) 0.025(4) 0.014(4) 0.002(3) 0.006(3) 0.015(3) C60 0.009(4) 0.020(4) 0.023(4) -0.003(3) 0.000(3) 0.006(3) C61 0.019(4) 0.023(5) 0.022(4) 0.001(3) 0.001(3) 0.011(4) C62 0.029(5) 0.034(5) 0.027(5) 0.007(4) 0.000(4) 0.020(4) C63 0.027(5) 0.055(6) 0.032(5) 0.006(5) -0.005(4) 0.026(5) C64 0.011(4) 0.040(6) 0.043(6) -0.002(4) -0.005(4) 0.005(4) C65 0.023(4) 0.022(5) 0.023(4) -0.001(3) -0.004(3) 0.009(4) C66 0.018(4) 0.012(4) 0.038(5) 0.000(3) 0.006(4) 0.003(3) C67 0.016(4) 0.020(4) 0.022(4) 0.001(3) 0.003(3) 0.010(3) C68 0.029(5) 0.035(6) 0.035(5) 0.010(4) 0.003(4) 0.011(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 C3 1.919(8) . ? Ru1 C1 1.921(8) . ? Ru1 C2 1.926(8) . ? Ru1 C25 2.236(6) . ? Ru1 C34 2.243(6) . ? Ru1 C26 2.307(6) . ? Ru1 Ru3 2.7742(9) . ? Ru1 Ru2 2.7953(9) . ? Ru2 C8 1.843(8) . ? Ru2 C7 1.929(7) . ? Ru2 C23 2.052(6) . ? Ru2 C25 2.059(6) . ? Ru2 Ru3 2.9679(10) . ? Ru2 H1 1.84(3) . ? Ru3 C5 1.885(8) . ? Ru3 C6 1.894(8) . ? Ru3 C4 1.958(8) . ? Ru3 C34 2.054(7) . ? Ru3 H1 1.84(3) . ? Ru4 C37 1.885(8) . ? Ru4 C35 1.913(8) . ? Ru4 C36 1.920(8) . ? Ru4 C67 2.243(7) . ? Ru4 C58 2.243(6) . ? Ru4 C59 2.321(6) . ? Ru4 Ru5 2.7778(9) . ? Ru4 Ru6 2.7840(9) . ? Ru5 C41 1.897(8) . ? Ru5 C68 1.927(8) . ? Ru5 C40 1.940(8) . ? Ru5 C67 2.071(7) . ? Ru5 Ru6 2.9698(9) . ? Ru5 H2 1.84(3) . ? Ru6 C39 1.876(8) . ? Ru6 C38 1.917(8) . ? Ru6 C56 2.049(6) . ? Ru6 C58 2.070(6) . ? Ru6 H2 1.84(3) . ? N1 C23 1.354(8) . ? N1 C21 1.388(8) . ? N1 C17 1.444(8) . ? N2 C23 1.343(8) . ? N2 C22 1.379(8) . ? N2 C24 1.438(8) . ? N3 C56 1.374(8) . ? N3 C54 1.386(8) . ? N3 C50 1.444(8) . ? N4 C56 1.350(8) . ? N4 C55 1.376(8) . ? N4 C57 1.460(8) . ? O1 C1 1.141(8) . ? O2 C2 1.124(8) . ? O3 C3 1.141(8) . ? O4 C4 1.107(8) . ? O5 C5 1.145(8) . ? O6 C6 1.143(8) . ? O7 C7 1.139(8) . ? O8 C8 1.161(8) . ? O9 C35 1.134(8) . ? O10 C36 1.135(8) . ? O11 C37 1.169(8) . ? O12 C38 1.154(8) . ? O13 C39 1.139(8) . ? O14 C40 1.149(8) . ? O15 C41 1.132(8) . ? O16 C68 1.125(8) . ? C9 C11 1.531(9) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.533(10) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.489(10) . ? C11 H11 1.0000 . ? C12 C13 1.391(9) . ? C12 C17 1.395(9) . ? C13 C14 1.365(9) . ? C13 H13 0.9500 . ? C14 C15 1.365(9) . ? C14 H14 0.9500 . ? C15 C16 1.388(9) . ? C15 H15 0.9500 . ? C16 C17 1.389(9) . ? C16 C18 1.501(9) . ? C18 C20 1.521(9) . ? C18 C19 1.543(9) . ? C18 H18 1.0000 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.344(9) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C24 C25 1.506(8) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.405(8) . ? C26 C34 1.459(9) . ? C26 C27 1.475(9) . ? C27 C32 1.388(9) . ? C27 C28 1.396(9) . ? C28 C29 1.393(9) . ? C28 H28 0.9500 . ? C29 C30 1.385(10) . ? C29 H29 0.9500 . ? C30 C31 1.379(11) . ? C30 H30 0.9500 . ? C31 C32 1.397(10) . ? C31 H31 0.9500 . ? C32 C33 1.490(10) . ? C33 C34 1.530(9) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C42 C43 1.526(10) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C45 1.517(10) . ? C43 C44 1.543(9) . ? C43 H43 1.0000 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C50 1.370(9) . ? C45 C46 1.396(9) . ? C46 C47 1.388(10) . ? C46 H46 0.9500 . ? C47 C48 1.374(10) . ? C47 H47 0.9500 . ? C48 C49 1.376(9) . ? C48 H48 0.9500 . ? C49 C50 1.400(9) . ? C49 C52 1.491(10) . ? C51 C52 1.510(10) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 C53 1.541(10) . ? C52 H52 1.0000 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 C55 1.344(9) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C57 C58 1.508(8) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C59 1.423(9) . ? C59 C67 1.430(9) . ? C59 C60 1.490(9) . ? C60 C61 1.376(9) . ? C60 C65 1.409(9) . ? C61 C62 1.370(9) . ? C61 H61 0.9500 . ? C62 C63 1.382(10) . ? C62 H62 0.9500 . ? C63 C64 1.374(10) . ? C63 H63 0.9500 . ? C64 C65 1.380(9) . ? C64 H64 0.9500 . ? C65 C66 1.510(9) . ? C66 C67 1.534(9) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? 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 C3 Ru1 C1 99.9(3) . . ? C3 Ru1 C2 91.4(3) . . ? C1 Ru1 C2 97.0(3) . . ? C3 Ru1 C25 145.3(3) . . ? C1 Ru1 C25 114.2(3) . . ? C2 Ru1 C25 90.3(3) . . ? C3 Ru1 C34 91.1(3) . . ? C1 Ru1 C34 121.5(3) . . ? C2 Ru1 C34 140.3(3) . . ? C25 Ru1 C34 66.6(2) . . ? C3 Ru1 C26 111.3(3) . . ? C1 Ru1 C26 140.0(3) . . ? C2 Ru1 C26 106.4(3) . . ? C25 Ru1 C26 36.0(2) . . ? C34 Ru1 C26 37.4(2) . . ? C3 Ru1 Ru3 99.6(2) . . ? C1 Ru1 Ru3 74.6(2) . . ? C2 Ru1 Ru3 167.1(2) . . ? C25 Ru1 Ru3 84.49(17) . . ? C34 Ru1 Ru3 46.87(18) . . ? C26 Ru1 Ru3 75.96(17) . . ? C3 Ru1 Ru2 161.7(2) . . ? C1 Ru1 Ru2 68.3(2) . . ? C2 Ru1 Ru2 103.6(2) . . ? C25 Ru1 Ru2 46.69(16) . . ? C34 Ru1 Ru2 84.09(17) . . ? C26 Ru1 Ru2 74.81(17) . . ? Ru3 Ru1 Ru2 64.40(2) . . ? C8 Ru2 C7 92.7(3) . . ? C8 Ru2 C23 91.0(3) . . ? C7 Ru2 C23 97.2(3) . . ? C8 Ru2 C25 100.1(3) . . ? C7 Ru2 C25 166.6(3) . . ? C23 Ru2 C25 78.5(3) . . ? C8 Ru2 Ru1 149.8(2) . . ? C7 Ru2 Ru1 116.1(2) . . ? C23 Ru2 Ru1 93.97(18) . . ? C25 Ru2 Ru1 52.22(17) . . ? C8 Ru2 Ru3 113.5(2) . . ? C7 Ru2 Ru3 96.0(2) . . ? C23 Ru2 Ru3 151.43(18) . . ? C25 Ru2 Ru3 82.75(18) . . ? Ru1 Ru2 Ru3 57.46(2) . . ? C8 Ru2 H1 78.6(11) . . ? C7 Ru2 H1 88.5(18) . . ? C23 Ru2 H1 168.4(14) . . ? C25 Ru2 H1 98.0(18) . . ? Ru1 Ru2 H1 92.5(12) . . ? Ru3 Ru2 H1 36.2(11) . . ? C5 Ru3 C6 95.0(3) . . ? C5 Ru3 C4 98.0(3) . . ? C6 Ru3 C4 91.5(3) . . ? C5 Ru3 C34 97.2(3) . . ? C6 Ru3 C34 89.6(3) . . ? C4 Ru3 C34 164.6(3) . . ? C5 Ru3 Ru1 148.8(2) . . ? C6 Ru3 Ru1 93.4(3) . . ? C4 Ru3 Ru1 111.7(2) . . ? C34 Ru3 Ru1 52.83(18) . . ? C5 Ru3 Ru2 116.0(2) . . ? C6 Ru3 Ru2 148.7(3) . . ? C4 Ru3 Ru2 88.1(2) . . ? C34 Ru3 Ru2 83.05(19) . . ? Ru1 Ru3 Ru2 58.144(19) . . ? C5 Ru3 H1 81.4(12) . . ? C6 Ru3 H1 172.1(16) . . ? C4 Ru3 H1 82.1(18) . . ? C34 Ru3 H1 97.8(18) . . ? Ru1 Ru3 H1 93.2(12) . . ? Ru2 Ru3 H1 36.2(11) . . ? C37 Ru4 C35 98.4(3) . . ? C37 Ru4 C36 99.4(3) . . ? C35 Ru4 C36 90.9(3) . . ? C37 Ru4 C67 121.8(3) . . ? C35 Ru4 C67 138.9(3) . . ? C36 Ru4 C67 90.7(3) . . ? C37 Ru4 C58 115.3(3) . . ? C35 Ru4 C58 89.9(3) . . ? C36 Ru4 C58 144.8(3) . . ? C67 Ru4 C58 66.5(2) . . ? C37 Ru4 C59 140.3(3) . . ? C35 Ru4 C59 106.1(3) . . ? C36 Ru4 C59 110.7(3) . . ? C67 Ru4 C59 36.5(2) . . ? C58 Ru4 C59 36.3(2) . . ? C37 Ru4 Ru5 74.6(2) . . ? C35 Ru4 Ru5 168.4(2) . . ? C36 Ru4 Ru5 99.4(2) . . ? C67 Ru4 Ru5 47.25(18) . . ? C58 Ru4 Ru5 84.95(17) . . ? C59 Ru4 Ru5 75.52(17) . . ? C37 Ru4 Ru6 68.9(2) . . ? C35 Ru4 Ru6 104.4(2) . . ? C36 Ru4 Ru6 161.7(2) . . ? C67 Ru4 Ru6 84.29(18) . . ? C58 Ru4 Ru6 47.12(16) . . ? C59 Ru4 Ru6 74.99(17) . . ? Ru5 Ru4 Ru6 64.55(2) . . ? C41 Ru5 C68 94.0(3) . . ? C41 Ru5 C40 98.6(3) . . ? C68 Ru5 C40 92.1(3) . . ? C41 Ru5 C67 97.3(3) . . ? C68 Ru5 C67 89.9(3) . . ? C40 Ru5 C67 163.8(3) . . ? C41 Ru5 Ru4 148.1(2) . . ? C68 Ru5 Ru4 96.2(3) . . ? C40 Ru5 Ru4 111.1(2) . . ? C67 Ru5 Ru4 52.68(19) . . ? C41 Ru5 Ru6 113.9(2) . . ? C68 Ru5 Ru6 151.7(3) . . ? C40 Ru5 Ru6 88.0(2) . . ? C67 Ru5 Ru6 82.66(19) . . ? Ru4 Ru5 Ru6 57.83(2) . . ? C41 Ru5 H2 77.7(11) . . ? C68 Ru5 H2 171.3(12) . . ? C40 Ru5 H2 92.0(17) . . ? C67 Ru5 H2 88.3(17) . . ? Ru4 Ru5 H2 89.5(13) . . ? Ru6 Ru5 H2 36.3(11) . . ? C39 Ru6 C38 93.2(3) . . ? C39 Ru6 C56 90.9(3) . . ? C38 Ru6 C56 97.7(3) . . ? C39 Ru6 C58 98.9(3) . . ? C38 Ru6 C58 167.2(3) . . ? C56 Ru6 C58 78.3(3) . . ? C39 Ru6 Ru4 148.9(2) . . ? C38 Ru6 Ru4 116.3(2) . . ? C56 Ru6 Ru4 94.17(19) . . ? C58 Ru6 Ru4 52.59(17) . . ? C39 Ru6 Ru5 113.1(2) . . ? C38 Ru6 Ru5 95.7(2) . . ? C56 Ru6 Ru5 151.80(19) . . ? C58 Ru6 Ru5 83.22(19) . . ? Ru4 Ru6 Ru5 57.62(2) . . ? C39 Ru6 H2 76.8(11) . . ? C38 Ru6 H2 97.6(17) . . ? C56 Ru6 H2 160.8(15) . . ? C58 Ru6 H2 89.1(17) . . ? Ru4 Ru6 H2 89.4(13) . . ? Ru5 Ru6 H2 36.3(11) . . ? C23 N1 C21 109.5(6) . . ? C23 N1 C17 128.7(6) . . ? C21 N1 C17 121.8(6) . . ? C23 N2 C22 111.7(6) . . ? C23 N2 C24 120.0(6) . . ? C22 N2 C24 128.3(6) . . ? C56 N3 C54 109.1(6) . . ? C56 N3 C50 127.5(6) . . ? C54 N3 C50 123.4(6) . . ? C56 N4 C55 111.0(6) . . ? C56 N4 C57 119.5(6) . . ? C55 N4 C57 129.5(6) . . ? O1 C1 Ru1 164.6(7) . . ? O2 C2 Ru1 179.3(7) . . ? O3 C3 Ru1 179.1(7) . . ? O4 C4 Ru3 176.6(8) . . ? O5 C5 Ru3 174.6(8) . . ? O6 C6 Ru3 178.6(8) . . ? O7 C7 Ru2 179.5(7) . . ? O8 C8 Ru2 178.4(6) . . ? C11 C9 H9A 109.5 . . ? C11 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C11 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 H10A 109.5 . . ? C11 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C11 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C9 114.2(7) . . ? C12 C11 C10 111.2(6) . . ? C9 C11 C10 108.8(6) . . ? C12 C11 H11 107.4 . . ? C9 C11 H11 107.4 . . ? C10 C11 H11 107.4 . . ? C13 C12 C17 114.8(6) . . ? C13 C12 C11 122.4(6) . . ? C17 C12 C11 122.8(6) . . ? C14 C13 C12 122.2(7) . . ? C14 C13 H13 118.9 . . ? C12 C13 H13 118.9 . . ? C15 C14 C13 120.8(7) . . ? C15 C14 H14 119.6 . . ? C13 C14 H14 119.6 . . ? C14 C15 C16 120.8(7) . . ? C14 C15 H15 119.6 . . ? C16 C15 H15 119.6 . . ? C15 C16 C17 116.5(7) . . ? C15 C16 C18 120.2(6) . . ? C17 C16 C18 123.3(6) . . ? C16 C17 C12 124.9(7) . . ? C16 C17 N1 117.7(6) . . ? C12 C17 N1 117.3(6) . . ? C16 C18 C20 112.0(6) . . ? C16 C18 C19 111.4(6) . . ? C20 C18 C19 110.9(6) . . ? C16 C18 H18 107.4 . . ? C20 C18 H18 107.4 . . ? C19 C18 H18 107.4 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 N1 108.0(6) . . ? C22 C21 H21 126.0 . . ? N1 C21 H21 126.0 . . ? C21 C22 N2 105.6(6) . . ? C21 C22 H22 127.2 . . ? N2 C22 H22 127.2 . . ? N2 C23 N1 105.2(6) . . ? N2 C23 Ru2 115.5(5) . . ? N1 C23 Ru2 139.0(5) . . ? N2 C24 C25 108.3(5) . . ? N2 C24 H24A 110.0 . . ? C25 C24 H24A 110.0 . . ? N2 C24 H24B 110.0 . . ? C25 C24 H24B 110.0 . . ? H24A C24 H24B 108.4 . . ? C26 C25 C24 117.8(6) . . ? C26 C25 Ru2 127.8(5) . . ? C24 C25 Ru2 114.4(4) . . ? C26 C25 Ru1 74.7(4) . . ? C24 C25 Ru1 121.6(4) . . ? Ru2 C25 Ru1 81.1(2) . . ? C25 C26 C34 118.4(6) . . ? C25 C26 C27 132.4(7) . . ? C34 C26 C27 108.8(6) . . ? C25 C26 Ru1 69.3(4) . . ? C34 C26 Ru1 68.9(4) . . ? C27 C26 Ru1 127.2(5) . . ? C32 C27 C28 120.3(7) . . ? C32 C27 C26 109.3(7) . . ? C28 C27 C26 130.4(7) . . ? C29 C28 C27 118.5(7) . . ? C29 C28 H28 120.8 . . ? C27 C28 H28 120.8 . . ? C30 C29 C28 121.2(8) . . ? C30 C29 H29 119.4 . . ? C28 C29 H29 119.4 . . ? C31 C30 C29 120.0(7) . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C31 C32 119.5(8) . . ? C30 C31 H31 120.2 . . ? C32 C31 H31 120.2 . . ? C27 C32 C31 120.3(8) . . ? C27 C32 C33 110.2(7) . . ? C31 C32 C33 129.5(7) . . ? C32 C33 C34 105.6(6) . . ? C32 C33 H33A 110.6 . . ? C34 C33 H33A 110.6 . . ? C32 C33 H33B 110.6 . . ? C34 C33 H33B 110.6 . . ? H33A C33 H33B 108.8 . . ? C26 C34 C33 106.1(6) . . ? C26 C34 Ru3 126.5(5) . . ? C33 C34 Ru3 126.9(5) . . ? C26 C34 Ru1 73.7(4) . . ? C33 C34 Ru1 125.8(5) . . ? Ru3 C34 Ru1 80.3(2) . . ? O9 C35 Ru4 179.5(7) . . ? O10 C36 Ru4 178.5(8) . . ? O11 C37 Ru4 166.9(7) . . ? O12 C38 Ru6 179.3(7) . . ? O13 C39 Ru6 177.7(7) . . ? O14 C40 Ru5 178.3(7) . . ? O15 C41 Ru5 176.1(7) . . ? C43 C42 H42A 109.5 . . ? C43 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C43 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C45 C43 C42 110.9(6) . . ? C45 C43 C44 114.4(6) . . ? C42 C43 C44 108.9(7) . . ? C45 C43 H43 107.5 . . ? C42 C43 H43 107.5 . . ? C44 C43 H43 107.5 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C50 C45 C46 116.8(7) . . ? C50 C45 C43 122.0(7) . . ? C46 C45 C43 121.2(7) . . ? C47 C46 C45 120.7(8) . . ? C47 C46 H46 119.6 . . ? C45 C46 H46 119.6 . . ? C48 C47 C46 119.9(8) . . ? C48 C47 H47 120.1 . . ? C46 C47 H47 120.1 . . ? C47 C48 C49 121.7(8) . . ? C47 C48 H48 119.1 . . ? C49 C48 H48 119.1 . . ? C48 C49 C50 116.4(7) . . ? C48 C49 C52 119.3(7) . . ? C50 C49 C52 124.3(7) . . ? C45 C50 C49 124.4(7) . . ? C45 C50 N3 119.3(7) . . ? C49 C50 N3 116.3(7) . . ? C52 C51 H51A 109.5 . . ? C52 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C52 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 C51 109.9(7) . . ? C49 C52 C53 112.1(7) . . ? C51 C52 C53 110.0(7) . . ? C49 C52 H52 108.2 . . ? C51 C52 H52 108.2 . . ? C53 C52 H52 108.2 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C55 C54 N3 107.9(6) . . ? C55 C54 H54 126.1 . . ? N3 C54 H54 126.1 . . ? C54 C55 N4 106.8(6) . . ? C54 C55 H55 126.6 . . ? N4 C55 H55 126.6 . . ? N4 C56 N3 105.3(6) . . ? N4 C56 Ru6 116.2(5) . . ? N3 C56 Ru6 138.3(5) . . ? N4 C57 C58 107.5(5) . . ? N4 C57 H57A 110.2 . . ? C58 C57 H57A 110.2 . . ? N4 C57 H57B 110.2 . . ? C58 C57 H57B 110.2 . . ? H57A C57 H57B 108.5 . . ? C59 C58 C57 118.8(6) . . ? C59 C58 Ru6 126.2(5) . . ? C57 C58 Ru6 114.8(4) . . ? C59 C58 Ru4 74.8(4) . . ? C57 C58 Ru4 123.5(5) . . ? Ru6 C58 Ru4 80.3(2) . . ? C58 C59 C67 119.2(6) . . ? C58 C59 C60 129.8(6) . . ? C67 C59 C60 110.1(6) . . ? C58 C59 Ru4 68.9(4) . . ? C67 C59 Ru4 68.8(4) . . ? C60 C59 Ru4 125.6(5) . . ? C61 C60 C65 120.5(6) . . ? C61 C60 C59 131.9(6) . . ? C65 C60 C59 107.5(6) . . ? C62 C61 C60 119.0(7) . . ? C62 C61 H61 120.5 . . ? C60 C61 H61 120.5 . . ? C61 C62 C63 120.5(7) . . ? C61 C62 H62 119.8 . . ? C63 C62 H62 119.8 . . ? C64 C63 C62 121.4(7) . . ? C64 C63 H63 119.3 . . ? C62 C63 H63 119.3 . . ? C63 C64 C65 118.7(7) . . ? C63 C64 H64 120.7 . . ? C65 C64 H64 120.7 . . ? C64 C65 C60 119.7(7) . . ? C64 C65 C66 129.7(7) . . ? C60 C65 C66 110.5(6) . . ? C65 C66 C67 104.4(6) . . ? C65 C66 H66A 110.9 . . ? C67 C66 H66A 110.9 . . ? C65 C66 H66B 110.9 . . ? C67 C66 H66B 110.9 . . ? H66A C66 H66B 108.9 . . ? C59 C67 C66 107.4(6) . . ? C59 C67 Ru5 126.8(5) . . ? C66 C67 Ru5 125.4(5) . . ? C59 C67 Ru4 74.7(4) . . ? C66 C67 Ru4 125.0(5) . . ? Ru5 C67 Ru4 80.1(2) . . ? O16 C68 Ru5 178.5(9) . . ? 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 Ru2 C8 111.8(8) . . . . ? C1 Ru1 Ru2 C8 163.8(5) . . . . ? C2 Ru1 Ru2 C8 -103.9(5) . . . . ? C25 Ru1 Ru2 C8 -26.7(5) . . . . ? C34 Ru1 Ru2 C8 36.5(5) . . . . ? C26 Ru1 Ru2 C8 -0.4(5) . . . . ? Ru3 Ru1 Ru2 C8 81.1(4) . . . . ? C3 Ru1 Ru2 C7 -49.3(7) . . . . ? C1 Ru1 Ru2 C7 2.8(3) . . . . ? C2 Ru1 Ru2 C7 95.0(3) . . . . ? C25 Ru1 Ru2 C7 172.3(3) . . . . ? C34 Ru1 Ru2 C7 -124.5(3) . . . . ? C26 Ru1 Ru2 C7 -161.4(3) . . . . ? Ru3 Ru1 Ru2 C7 -80.0(2) . . . . ? C3 Ru1 Ru2 C23 -149.3(7) . . . . ? C1 Ru1 Ru2 C23 -97.3(3) . . . . ? C2 Ru1 Ru2 C23 -5.0(3) . . . . ? C25 Ru1 Ru2 C23 72.2(3) . . . . ? C34 Ru1 Ru2 C23 135.4(3) . . . . ? C26 Ru1 Ru2 C23 98.5(3) . . . . ? Ru3 Ru1 Ru2 C23 179.97(19) . . . . ? C3 Ru1 Ru2 C25 138.5(7) . . . . ? C1 Ru1 Ru2 C25 -169.5(3) . . . . ? C2 Ru1 Ru2 C25 -77.2(3) . . . . ? C34 Ru1 Ru2 C25 63.2(3) . . . . ? C26 Ru1 Ru2 C25 26.3(3) . . . . ? Ru3 Ru1 Ru2 C25 107.8(2) . . . . ? C3 Ru1 Ru2 Ru3 30.7(7) . . . . ? C1 Ru1 Ru2 Ru3 82.8(2) . . . . ? C2 Ru1 Ru2 Ru3 175.0(2) . . . . ? C25 Ru1 Ru2 Ru3 -107.8(2) . . . . ? C34 Ru1 Ru2 Ru3 -44.56(19) . . . . ? C26 Ru1 Ru2 Ru3 -81.45(18) . . . . ? C3 Ru1 Ru3 C5 101.1(5) . . . . ? C1 Ru1 Ru3 C5 -161.2(5) . . . . ? C2 Ru1 Ru3 C5 -110.7(11) . . . . ? C25 Ru1 Ru3 C5 -44.2(5) . . . . ? C34 Ru1 Ru3 C5 18.7(5) . . . . ? C26 Ru1 Ru3 C5 -8.6(5) . . . . ? Ru2 Ru1 Ru3 C5 -88.3(5) . . . . ? C3 Ru1 Ru3 C6 -4.5(3) . . . . ? C1 Ru1 Ru3 C6 93.2(3) . . . . ? C2 Ru1 Ru3 C6 143.8(11) . . . . ? C25 Ru1 Ru3 C6 -149.7(3) . . . . ? C34 Ru1 Ru3 C6 -86.9(4) . . . . ? C26 Ru1 Ru3 C6 -114.2(3) . . . . ? Ru2 Ru1 Ru3 C6 166.1(3) . . . . ? C3 Ru1 Ru3 C4 -97.5(3) . . . . ? C1 Ru1 Ru3 C4 0.2(3) . . . . ? C2 Ru1 Ru3 C4 50.8(11) . . . . ? C25 Ru1 Ru3 C4 117.3(3) . . . . ? C34 Ru1 Ru3 C4 -179.9(3) . . . . ? C26 Ru1 Ru3 C4 152.8(3) . . . . ? Ru2 Ru1 Ru3 C4 73.1(2) . . . . ? C3 Ru1 Ru3 C34 82.4(3) . . . . ? C1 Ru1 Ru3 C34 -179.9(3) . . . . ? C2 Ru1 Ru3 C34 -129.4(11) . . . . ? C25 Ru1 Ru3 C34 -62.9(3) . . . . ? C26 Ru1 Ru3 C34 -27.3(3) . . . . ? Ru2 Ru1 Ru3 C34 -107.0(2) . . . . ? C3 Ru1 Ru3 Ru2 -170.6(2) . . . . ? C1 Ru1 Ru3 Ru2 -72.9(2) . . . . ? C2 Ru1 Ru3 Ru2 -22.4(10) . . . . ? C25 Ru1 Ru3 Ru2 44.12(16) . . . . ? C34 Ru1 Ru3 Ru2 107.0(2) . . . . ? C26 Ru1 Ru3 Ru2 79.65(18) . . . . ? C8 Ru2 Ru3 C5 -2.4(4) . . . . ? C7 Ru2 Ru3 C5 -98.0(4) . . . . ? C23 Ru2 Ru3 C5 144.8(5) . . . . ? C25 Ru2 Ru3 C5 95.5(3) . . . . ? Ru1 Ru2 Ru3 C5 144.8(3) . . . . ? C8 Ru2 Ru3 C6 -174.6(6) . . . . ? C7 Ru2 Ru3 C6 89.8(6) . . . . ? C23 Ru2 Ru3 C6 -27.5(6) . . . . ? C25 Ru2 Ru3 C6 -76.8(5) . . . . ? Ru1 Ru2 Ru3 C6 -27.4(5) . . . . ? C8 Ru2 Ru3 C4 95.6(3) . . . . ? C7 Ru2 Ru3 C4 0.0(3) . . . . ? C23 Ru2 Ru3 C4 -117.2(5) . . . . ? C25 Ru2 Ru3 C4 -166.5(3) . . . . ? Ru1 Ru2 Ru3 C4 -117.2(2) . . . . ? C8 Ru2 Ru3 C34 -97.1(3) . . . . ? C7 Ru2 Ru3 C34 167.4(3) . . . . ? C23 Ru2 Ru3 C34 50.1(4) . . . . ? C25 Ru2 Ru3 C34 0.8(2) . . . . ? Ru1 Ru2 Ru3 C34 50.15(18) . . . . ? C8 Ru2 Ru3 Ru1 -147.2(2) . . . . ? C7 Ru2 Ru3 Ru1 117.2(2) . . . . ? C23 Ru2 Ru3 Ru1 -0.1(4) . . . . ? C25 Ru2 Ru3 Ru1 -49.36(17) . . . . ? C37 Ru4 Ru5 C41 -157.7(5) . . . . ? C35 Ru4 Ru5 C41 -103.8(12) . . . . ? C36 Ru4 Ru5 C41 105.0(5) . . . . ? C67 Ru4 Ru5 C41 22.7(5) . . . . ? C58 Ru4 Ru5 C41 -39.7(4) . . . . ? C59 Ru4 Ru5 C41 -4.1(5) . . . . ? Ru6 Ru4 Ru5 C41 -84.1(4) . . . . ? C37 Ru4 Ru5 C68 94.4(3) . . . . ? C35 Ru4 Ru5 C68 148.3(11) . . . . ? C36 Ru4 Ru5 C68 -2.9(3) . . . . ? C67 Ru4 Ru5 C68 -85.2(3) . . . . ? C58 Ru4 Ru5 C68 -147.6(3) . . . . ? C59 Ru4 Ru5 C68 -112.0(3) . . . . ? Ru6 Ru4 Ru5 C68 168.0(2) . . . . ? C37 Ru4 Ru5 C40 -0.3(3) . . . . ? C35 Ru4 Ru5 C40 53.6(11) . . . . ? C36 Ru4 Ru5 C40 -97.6(3) . . . . ? C67 Ru4 Ru5 C40 -179.9(3) . . . . ? C58 Ru4 Ru5 C40 117.7(3) . . . . ? C59 Ru4 Ru5 C40 153.3(3) . . . . ? Ru6 Ru4 Ru5 C40 73.3(2) . . . . ? C37 Ru4 Ru5 C67 179.6(3) . . . . ? C35 Ru4 Ru5 C67 -126.5(11) . . . . ? C36 Ru4 Ru5 C67 82.3(3) . . . . ? C58 Ru4 Ru5 C67 -62.5(3) . . . . ? C59 Ru4 Ru5 C67 -26.8(3) . . . . ? Ru6 Ru4 Ru5 C67 -106.9(2) . . . . ? C37 Ru4 Ru5 Ru6 -73.6(2) . . . . ? C35 Ru4 Ru5 Ru6 -19.7(11) . . . . ? C36 Ru4 Ru5 Ru6 -170.9(2) . . . . ? C67 Ru4 Ru5 Ru6 106.9(2) . . . . ? C58 Ru4 Ru5 Ru6 44.40(16) . . . . ? C59 Ru4 Ru5 Ru6 80.02(17) . . . . ? C37 Ru4 Ru6 C39 163.6(5) . . . . ? C35 Ru4 Ru6 C39 -102.9(5) . . . . ? C36 Ru4 Ru6 C39 111.1(8) . . . . ? C67 Ru4 Ru6 C39 36.2(5) . . . . ? C58 Ru4 Ru6 C39 -26.8(5) . . . . ? C59 Ru4 Ru6 C39 0.3(5) . . . . ? Ru5 Ru4 Ru6 C39 81.2(4) . . . . ? C37 Ru4 Ru6 C38 2.9(3) . . . . ? C35 Ru4 Ru6 C38 96.5(3) . . . . ? C36 Ru4 Ru6 C38 -49.6(8) . . . . ? C67 Ru4 Ru6 C38 -124.4(3) . . . . ? C58 Ru4 Ru6 C38 172.5(3) . . . . ? C59 Ru4 Ru6 C38 -160.3(3) . . . . ? Ru5 Ru4 Ru6 C38 -79.5(2) . . . . ? C37 Ru4 Ru6 C56 -97.8(3) . . . . ? C35 Ru4 Ru6 C56 -4.2(3) . . . . ? C36 Ru4 Ru6 C56 -150.3(8) . . . . ? C67 Ru4 Ru6 C56 134.9(3) . . . . ? C58 Ru4 Ru6 C56 71.8(3) . . . . ? C59 Ru4 Ru6 C56 98.9(3) . . . . ? Ru5 Ru4 Ru6 C56 179.79(19) . . . . ? C37 Ru4 Ru6 C58 -169.6(3) . . . . ? C35 Ru4 Ru6 C58 -76.0(3) . . . . ? C36 Ru4 Ru6 C58 137.9(8) . . . . ? C67 Ru4 Ru6 C58 63.1(3) . . . . ? C59 Ru4 Ru6 C58 27.2(3) . . . . ? Ru5 Ru4 Ru6 C58 108.0(2) . . . . ? C37 Ru4 Ru6 Ru5 82.4(2) . . . . ? C35 Ru4 Ru6 Ru5 176.0(2) . . . . ? C36 Ru4 Ru6 Ru5 29.9(7) . . . . ? C67 Ru4 Ru6 Ru5 -44.93(18) . . . . ? C58 Ru4 Ru6 Ru5 -108.0(2) . . . . ? C59 Ru4 Ru6 Ru5 -80.84(17) . . . . ? C41 Ru5 Ru6 C39 -1.5(3) . . . . ? C68 Ru5 Ru6 C39 -172.2(5) . . . . ? C40 Ru5 Ru6 C39 97.0(3) . . . . ? C67 Ru5 Ru6 C39 -96.2(3) . . . . ? Ru4 Ru5 Ru6 C39 -146.4(2) . . . . ? C41 Ru5 Ru6 C38 -97.5(3) . . . . ? C68 Ru5 Ru6 C38 91.8(5) . . . . ? C40 Ru5 Ru6 C38 1.0(3) . . . . ? C67 Ru5 Ru6 C38 167.8(3) . . . . ? Ru4 Ru5 Ru6 C38 117.7(2) . . . . ? C41 Ru5 Ru6 C56 144.4(5) . . . . ? C68 Ru5 Ru6 C56 -26.3(6) . . . . ? C40 Ru5 Ru6 C56 -117.1(5) . . . . ? C67 Ru5 Ru6 C56 49.7(4) . . . . ? Ru4 Ru5 Ru6 C56 -0.4(4) . . . . ? C41 Ru5 Ru6 C58 95.3(3) . . . . ? C68 Ru5 Ru6 C58 -75.4(5) . . . . ? C40 Ru5 Ru6 C58 -166.2(3) . . . . ? C67 Ru5 Ru6 C58 0.6(3) . . . . ? Ru4 Ru5 Ru6 C58 -49.53(18) . . . . ? C41 Ru5 Ru6 Ru4 144.9(2) . . . . ? C68 Ru5 Ru6 Ru4 -25.9(5) . . . . ? C40 Ru5 Ru6 Ru4 -116.6(2) . . . . ? C67 Ru5 Ru6 Ru4 50.12(19) . . . . ? C3 Ru1 C1 O1 -23(3) . . . . ? C2 Ru1 C1 O1 69(3) . . . . ? C25 Ru1 C1 O1 163(2) . . . . ? C34 Ru1 C1 O1 -121(2) . . . . ? C26 Ru1 C1 O1 -165(2) . . . . ? Ru3 Ru1 C1 O1 -121(3) . . . . ? Ru2 Ru1 C1 O1 171(3) . . . . ? C3 Ru1 C2 O2 7(72) . . . . ? C1 Ru1 C2 O2 -93(72) . . . . ? C25 Ru1 C2 O2 152(72) . . . . ? C34 Ru1 C2 O2 100(72) . . . . ? C26 Ru1 C2 O2 119(72) . . . . ? Ru3 Ru1 C2 O2 -142(71) . . . . ? Ru2 Ru1 C2 O2 -163(100) . . . . ? C1 Ru1 C3 O3 72(51) . . . . ? C2 Ru1 C3 O3 -26(51) . . . . ? C25 Ru1 C3 O3 -118(51) . . . . ? C34 Ru1 C3 O3 -166(100) . . . . ? C26 Ru1 C3 O3 -134(51) . . . . ? Ru3 Ru1 C3 O3 148(51) . . . . ? Ru2 Ru1 C3 O3 120(51) . . . . ? C5 Ru3 C4 O4 -119(12) . . . . ? C6 Ru3 C4 O4 -24(12) . . . . ? C34 Ru3 C4 O4 70(12) . . . . ? Ru1 Ru3 C4 O4 70(12) . . . . ? Ru2 Ru3 C4 O4 125(12) . . . . ? C6 Ru3 C5 O5 84(8) . . . . ? C4 Ru3 C5 O5 176(8) . . . . ? C34 Ru3 C5 O5 -6(8) . . . . ? Ru1 Ru3 C5 O5 -21(8) . . . . ? Ru2 Ru3 C5 O5 -92(8) . . . . ? C5 Ru3 C6 O6 -121(35) . . . . ? C4 Ru3 C6 O6 141(35) . . . . ? C34 Ru3 C6 O6 -23(35) . . . . ? Ru1 Ru3 C6 O6 29(35) . . . . ? Ru2 Ru3 C6 O6 52(36) . . . . ? C8 Ru2 C7 O7 -28(80) . . . . ? C23 Ru2 C7 O7 -119(80) . . . . ? C25 Ru2 C7 O7 170(100) . . . . ? Ru1 Ru2 C7 O7 143(80) . . . . ? Ru3 Ru2 C7 O7 86(80) . . . . ? C7 Ru2 C8 O8 136(25) . . . . ? C23 Ru2 C8 O8 -127(25) . . . . ? C25 Ru2 C8 O8 -48(25) . . . . ? Ru1 Ru2 C8 O8 -27(25) . . . . ? Ru3 Ru2 C8 O8 38(25) . . . . ? C9 C11 C12 C13 -34.7(10) . . . . ? C10 C11 C12 C13 88.9(9) . . . . ? C9 C11 C12 C17 144.1(7) . . . . ? C10 C11 C12 C17 -92.3(8) . . . . ? C17 C12 C13 C14 0.5(11) . . . . ? C11 C12 C13 C14 179.4(7) . . . . ? C12 C13 C14 C15 -2.9(12) . . . . ? C13 C14 C15 C16 2.4(12) . . . . ? C14 C15 C16 C17 0.4(11) . . . . ? C14 C15 C16 C18 -178.8(6) . . . . ? C15 C16 C17 C12 -2.9(11) . . . . ? C18 C16 C17 C12 176.2(6) . . . . ? C15 C16 C17 N1 173.0(6) . . . . ? C18 C16 C17 N1 -7.9(10) . . . . ? C13 C12 C17 C16 2.5(11) . . . . ? C11 C12 C17 C16 -176.5(7) . . . . ? C13 C12 C17 N1 -173.4(6) . . . . ? C11 C12 C17 N1 7.7(10) . . . . ? C23 N1 C17 C16 91.2(8) . . . . ? C21 N1 C17 C16 -88.2(8) . . . . ? C23 N1 C17 C12 -92.7(8) . . . . ? C21 N1 C17 C12 88.0(8) . . . . ? C15 C16 C18 C20 48.2(9) . . . . ? C17 C16 C18 C20 -130.9(7) . . . . ? C15 C16 C18 C19 -76.7(9) . . . . ? C17 C16 C18 C19 104.3(8) . . . . ? C23 N1 C21 C22 0.0(8) . . . . ? C17 N1 C21 C22 179.4(6) . . . . ? N1 C21 C22 N2 -0.2(8) . . . . ? C23 N2 C22 C21 0.4(8) . . . . ? C24 N2 C22 C21 178.4(6) . . . . ? C22 N2 C23 N1 -0.4(8) . . . . ? C24 N2 C23 N1 -178.6(5) . . . . ? C22 N2 C23 Ru2 -175.5(4) . . . . ? C24 N2 C23 Ru2 6.2(8) . . . . ? C21 N1 C23 N2 0.2(7) . . . . ? C17 N1 C23 N2 -179.2(6) . . . . ? C21 N1 C23 Ru2 173.6(6) . . . . ? C17 N1 C23 Ru2 -5.8(12) . . . . ? C8 Ru2 C23 N2 87.5(5) . . . . ? C7 Ru2 C23 N2 -179.7(5) . . . . ? C25 Ru2 C23 N2 -12.6(5) . . . . ? Ru1 Ru2 C23 N2 -62.7(5) . . . . ? Ru3 Ru2 C23 N2 -62.7(7) . . . . ? C8 Ru2 C23 N1 -85.4(8) . . . . ? C7 Ru2 C23 N1 7.4(8) . . . . ? C25 Ru2 C23 N1 174.5(8) . . . . ? Ru1 Ru2 C23 N1 124.4(7) . . . . ? Ru3 Ru2 C23 N1 124.4(6) . . . . ? C23 N2 C24 C25 7.5(8) . . . . ? C22 N2 C24 C25 -170.5(6) . . . . ? N2 C24 C25 C26 165.5(6) . . . . ? N2 C24 C25 Ru2 -17.6(6) . . . . ? N2 C24 C25 Ru1 76.9(6) . . . . ? C8 Ru2 C25 C26 104.0(6) . . . . ? C7 Ru2 C25 C26 -94.2(13) . . . . ? C23 Ru2 C25 C26 -167.0(6) . . . . ? Ru1 Ru2 C25 C26 -62.7(5) . . . . ? Ru3 Ru2 C25 C26 -8.7(6) . . . . ? C8 Ru2 C25 C24 -72.5(5) . . . . ? C7 Ru2 C25 C24 89.3(12) . . . . ? C23 Ru2 C25 C24 16.5(5) . . . . ? Ru1 Ru2 C25 C24 120.8(5) . . . . ? Ru3 Ru2 C25 C24 174.8(5) . . . . ? C8 Ru2 C25 Ru1 166.7(2) . . . . ? C7 Ru2 C25 Ru1 -31.5(12) . . . . ? C23 Ru2 C25 Ru1 -104.3(2) . . . . ? Ru3 Ru2 C25 Ru1 54.02(13) . . . . ? C3 Ru1 C25 C26 -25.3(7) . . . . ? C1 Ru1 C25 C26 144.0(4) . . . . ? C2 Ru1 C25 C26 -118.2(4) . . . . ? C34 Ru1 C25 C26 28.6(4) . . . . ? Ru3 Ru1 C25 C26 73.6(4) . . . . ? Ru2 Ru1 C25 C26 133.3(5) . . . . ? C3 Ru1 C25 C24 88.2(7) . . . . ? C1 Ru1 C25 C24 -102.5(5) . . . . ? C2 Ru1 C25 C24 -4.6(5) . . . . ? C34 Ru1 C25 C24 142.1(6) . . . . ? C26 Ru1 C25 C24 113.5(7) . . . . ? Ru3 Ru1 C25 C24 -172.8(5) . . . . ? Ru2 Ru1 C25 C24 -113.2(6) . . . . ? C3 Ru1 C25 Ru2 -158.6(4) . . . . ? C1 Ru1 C25 Ru2 10.7(3) . . . . ? C2 Ru1 C25 Ru2 108.6(3) . . . . ? C34 Ru1 C25 Ru2 -104.7(3) . . . . ? C26 Ru1 C25 Ru2 -133.3(5) . . . . ? Ru3 Ru1 C25 Ru2 -59.63(15) . . . . ? C24 C25 C26 C34 -168.2(6) . . . . ? Ru2 C25 C26 C34 15.4(9) . . . . ? Ru1 C25 C26 C34 -50.1(6) . . . . ? C24 C25 C26 C27 3.9(11) . . . . ? Ru2 C25 C26 C27 -172.5(5) . . . . ? Ru1 C25 C26 C27 122.0(8) . . . . ? C24 C25 C26 Ru1 -118.1(6) . . . . ? Ru2 C25 C26 Ru1 65.5(5) . . . . ? C3 Ru1 C26 C25 164.9(4) . . . . ? C1 Ru1 C26 C25 -56.4(6) . . . . ? C2 Ru1 C26 C25 66.7(4) . . . . ? C34 Ru1 C26 C25 -133.7(6) . . . . ? Ru3 Ru1 C26 C25 -100.1(4) . . . . ? Ru2 Ru1 C26 C25 -33.3(3) . . . . ? C3 Ru1 C26 C34 -61.5(5) . . . . ? C1 Ru1 C26 C34 77.2(6) . . . . ? C2 Ru1 C26 C34 -159.6(4) . . . . ? C25 Ru1 C26 C34 133.7(6) . . . . ? Ru3 Ru1 C26 C34 33.5(3) . . . . ? Ru2 Ru1 C26 C34 100.4(4) . . . . ? C3 Ru1 C26 C27 36.7(7) . . . . ? C1 Ru1 C26 C27 175.4(6) . . . . ? C2 Ru1 C26 C27 -61.4(7) . . . . ? C25 Ru1 C26 C27 -128.2(8) . . . . ? C34 Ru1 C26 C27 98.2(7) . . . . ? Ru3 Ru1 C26 C27 131.7(6) . . . . ? Ru2 Ru1 C26 C27 -161.5(6) . . . . ? C25 C26 C27 C32 -171.3(7) . . . . ? C34 C26 C27 C32 1.3(8) . . . . ? Ru1 C26 C27 C32 -76.1(7) . . . . ? C25 C26 C27 C28 10.8(13) . . . . ? C34 C26 C27 C28 -176.6(7) . . . . ? Ru1 C26 C27 C28 106.0(8) . . . . ? C32 C27 C28 C29 3.8(11) . . . . ? C26 C27 C28 C29 -178.5(7) . . . . ? C27 C28 C29 C30 -2.5(11) . . . . ? C28 C29 C30 C31 -0.6(12) . . . . ? C29 C30 C31 C32 2.3(12) . . . . ? C28 C27 C32 C31 -2.2(11) . . . . ? C26 C27 C32 C31 179.7(6) . . . . ? C28 C27 C32 C33 176.2(6) . . . . ? C26 C27 C32 C33 -1.9(8) . . . . ? C30 C31 C32 C27 -0.9(12) . . . . ? C30 C31 C32 C33 -179.0(7) . . . . ? C27 C32 C33 C34 1.7(8) . . . . ? C31 C32 C33 C34 180.0(7) . . . . ? C25 C26 C34 C33 173.6(6) . . . . ? C27 C26 C34 C33 -0.2(7) . . . . ? Ru1 C26 C34 C33 123.4(5) . . . . ? C25 C26 C34 Ru3 -14.0(9) . . . . ? C27 C26 C34 Ru3 172.2(4) . . . . ? Ru1 C26 C34 Ru3 -64.2(5) . . . . ? C25 C26 C34 Ru1 50.3(6) . . . . ? C27 C26 C34 Ru1 -123.6(5) . . . . ? C32 C33 C34 C26 -0.9(8) . . . . ? C32 C33 C34 Ru3 -173.3(5) . . . . ? C32 C33 C34 Ru1 80.4(7) . . . . ? C5 Ru3 C34 C26 -109.1(6) . . . . ? C6 Ru3 C34 C26 155.9(6) . . . . ? C4 Ru3 C34 C26 61.7(13) . . . . ? Ru1 Ru3 C34 C26 61.3(5) . . . . ? Ru2 Ru3 C34 C26 6.4(5) . . . . ? C5 Ru3 C34 C33 61.8(6) . . . . ? C6 Ru3 C34 C33 -33.3(6) . . . . ? C4 Ru3 C34 C33 -127.4(11) . . . . ? Ru1 Ru3 C34 C33 -127.9(6) . . . . ? Ru2 Ru3 C34 C33 177.2(6) . . . . ? C5 Ru3 C34 Ru1 -170.4(3) . . . . ? C6 Ru3 C34 Ru1 94.6(3) . . . . ? C4 Ru3 C34 Ru1 0.4(12) . . . . ? Ru2 Ru3 C34 Ru1 -54.92(13) . . . . ? C3 Ru1 C34 C26 125.0(4) . . . . ? C1 Ru1 C34 C26 -132.6(4) . . . . ? C2 Ru1 C34 C26 31.6(6) . . . . ? C25 Ru1 C34 C26 -27.6(4) . . . . ? Ru3 Ru1 C34 C26 -132.8(5) . . . . ? Ru2 Ru1 C34 C26 -72.6(4) . . . . ? C3 Ru1 C34 C33 26.7(6) . . . . ? C1 Ru1 C34 C33 129.0(6) . . . . ? C2 Ru1 C34 C33 -66.8(8) . . . . ? C25 Ru1 C34 C33 -126.0(7) . . . . ? C26 Ru1 C34 C33 -98.4(7) . . . . ? Ru3 Ru1 C34 C33 128.9(7) . . . . ? Ru2 Ru1 C34 C33 -171.0(6) . . . . ? C3 Ru1 C34 Ru3 -102.2(3) . . . . ? C1 Ru1 C34 Ru3 0.1(4) . . . . ? C2 Ru1 C34 Ru3 164.3(3) . . . . ? C25 Ru1 C34 Ru3 105.2(3) . . . . ? C26 Ru1 C34 Ru3 132.8(5) . . . . ? Ru2 Ru1 C34 Ru3 60.12(15) . . . . ? C37 Ru4 C35 O9 107(92) . . . . ? C36 Ru4 C35 O9 -153(100) . . . . ? C67 Ru4 C35 O9 -61(92) . . . . ? C58 Ru4 C35 O9 -8(92) . . . . ? C59 Ru4 C35 O9 -41(92) . . . . ? Ru5 Ru4 C35 O9 55(93) . . . . ? Ru6 Ru4 C35 O9 37(92) . . . . ? C37 Ru4 C36 O10 -90(31) . . . . ? C35 Ru4 C36 O10 172(100) . . . . ? C67 Ru4 C36 O10 33(31) . . . . ? C58 Ru4 C36 O10 81(31) . . . . ? C59 Ru4 C36 O10 64(31) . . . . ? Ru5 Ru4 C36 O10 -14(31) . . . . ? Ru6 Ru4 C36 O10 -41(31) . . . . ? C35 Ru4 C37 O11 64(3) . . . . ? C36 Ru4 C37 O11 -28(3) . . . . ? C67 Ru4 C37 O11 -125(3) . . . . ? C58 Ru4 C37 O11 158(3) . . . . ? C59 Ru4 C37 O11 -168(3) . . . . ? Ru5 Ru4 C37 O11 -125(3) . . . . ? Ru6 Ru4 C37 O11 167(3) . . . . ? C39 Ru6 C38 O12 52(57) . . . . ? C56 Ru6 C38 O12 -40(57) . . . . ? C58 Ru6 C38 O12 -110(57) . . . . ? Ru4 Ru6 C38 O12 -138(57) . . . . ? Ru5 Ru6 C38 O12 165(100) . . . . ? C38 Ru6 C39 O13 159(17) . . . . ? C56 Ru6 C39 O13 -104(17) . . . . ? C58 Ru6 C39 O13 -25(17) . . . . ? Ru4 Ru6 C39 O13 -4(18) . . . . ? Ru5 Ru6 C39 O13 61(17) . . . . ? C41 Ru5 C40 O14 -151(23) . . . . ? C68 Ru5 C40 O14 -57(23) . . . . ? C67 Ru5 C40 O14 40(23) . . . . ? Ru4 Ru5 C40 O14 41(23) . . . . ? Ru6 Ru5 C40 O14 95(23) . . . . ? C68 Ru5 C41 O15 88(10) . . . . ? C40 Ru5 C41 O15 -179(100) . . . . ? C67 Ru5 C41 O15 -2(10) . . . . ? Ru4 Ru5 C41 O15 -21(11) . . . . ? Ru6 Ru5 C41 O15 -88(10) . . . . ? C42 C43 C45 C50 -87.8(9) . . . . ? C44 C43 C45 C50 148.6(7) . . . . ? C42 C43 C45 C46 93.9(8) . . . . ? C44 C43 C45 C46 -29.7(10) . . . . ? C50 C45 C46 C47 1.1(11) . . . . ? C43 C45 C46 C47 179.5(7) . . . . ? C45 C46 C47 C48 -3.0(12) . . . . ? C46 C47 C48 C49 2.9(13) . . . . ? C47 C48 C49 C50 -0.8(11) . . . . ? C47 C48 C49 C52 179.3(7) . . . . ? C46 C45 C50 C49 1.1(11) . . . . ? C43 C45 C50 C49 -177.3(7) . . . . ? C46 C45 C50 N3 -174.7(6) . . . . ? C43 C45 C50 N3 6.9(10) . . . . ? C48 C49 C50 C45 -1.2(11) . . . . ? C52 C49 C50 C45 178.7(7) . . . . ? C48 C49 C50 N3 174.7(6) . . . . ? C52 C49 C50 N3 -5.5(10) . . . . ? C56 N3 C50 C45 -89.7(9) . . . . ? C54 N3 C50 C45 88.8(9) . . . . ? C56 N3 C50 C49 94.2(8) . . . . ? C54 N3 C50 C49 -87.3(9) . . . . ? C48 C49 C52 C51 -67.2(10) . . . . ? C50 C49 C52 C51 112.9(8) . . . . ? C48 C49 C52 C53 55.5(9) . . . . ? C50 C49 C52 C53 -124.4(8) . . . . ? C56 N3 C54 C55 1.0(8) . . . . ? C50 N3 C54 C55 -177.7(6) . . . . ? N3 C54 C55 N4 -0.9(8) . . . . ? C56 N4 C55 C54 0.5(9) . . . . ? C57 N4 C55 C54 179.8(6) . . . . ? C55 N4 C56 N3 0.1(8) . . . . ? C57 N4 C56 N3 -179.3(5) . . . . ? C55 N4 C56 Ru6 -175.2(5) . . . . ? C57 N4 C56 Ru6 5.4(8) . . . . ? C54 N3 C56 N4 -0.6(8) . . . . ? C50 N3 C56 N4 178.0(6) . . . . ? C54 N3 C56 Ru6 173.0(6) . . . . ? C50 N3 C56 Ru6 -8.3(12) . . . . ? C39 Ru6 C56 N4 86.0(6) . . . . ? C38 Ru6 C56 N4 179.4(5) . . . . ? C58 Ru6 C56 N4 -12.9(5) . . . . ? Ru4 Ru6 C56 N4 -63.3(5) . . . . ? Ru5 Ru6 C56 N4 -62.9(7) . . . . ? C39 Ru6 C56 N3 -87.2(8) . . . . ? C38 Ru6 C56 N3 6.2(8) . . . . ? C58 Ru6 C56 N3 173.9(8) . . . . ? Ru4 Ru6 C56 N3 123.5(7) . . . . ? Ru5 Ru6 C56 N3 123.9(6) . . . . ? C56 N4 C57 C58 9.2(8) . . . . ? C55 N4 C57 C58 -170.0(7) . . . . ? N4 C57 C58 C59 165.5(6) . . . . ? N4 C57 C58 Ru6 -19.5(7) . . . . ? N4 C57 C58 Ru4 75.2(6) . . . . ? C39 Ru6 C58 C59 103.4(6) . . . . ? C38 Ru6 C58 C59 -94.8(13) . . . . ? C56 Ru6 C58 C59 -167.6(6) . . . . ? Ru4 Ru6 C58 C59 -63.0(5) . . . . ? Ru5 Ru6 C58 C59 -9.0(5) . . . . ? C39 Ru6 C58 C57 -71.1(5) . . . . ? C38 Ru6 C58 C57 90.7(13) . . . . ? C56 Ru6 C58 C57 17.9(5) . . . . ? Ru4 Ru6 C58 C57 122.5(5) . . . . ? Ru5 Ru6 C58 C57 176.5(5) . . . . ? C39 Ru6 C58 Ru4 166.4(2) . . . . ? C38 Ru6 C58 Ru4 -31.8(13) . . . . ? C56 Ru6 C58 Ru4 -104.6(2) . . . . ? Ru5 Ru6 C58 Ru4 53.99(13) . . . . ? C37 Ru4 C58 C59 142.6(4) . . . . ? C35 Ru4 C58 C59 -118.1(4) . . . . ? C36 Ru4 C58 C59 -26.8(7) . . . . ? C67 Ru4 C58 C59 27.1(4) . . . . ? Ru5 Ru4 C58 C59 72.3(4) . . . . ? Ru6 Ru4 C58 C59 131.9(5) . . . . ? C37 Ru4 C58 C57 -102.6(5) . . . . ? C35 Ru4 C58 C57 -3.4(5) . . . . ? C36 Ru4 C58 C57 88.0(7) . . . . ? C67 Ru4 C58 C57 141.9(6) . . . . ? C59 Ru4 C58 C57 114.8(7) . . . . ? Ru5 Ru4 C58 C57 -172.9(5) . . . . ? Ru6 Ru4 C58 C57 -113.4(6) . . . . ? C37 Ru4 C58 Ru6 10.7(3) . . . . ? C35 Ru4 C58 Ru6 110.0(3) . . . . ? C36 Ru4 C58 Ru6 -158.6(4) . . . . ? C67 Ru4 C58 Ru6 -104.8(3) . . . . ? C59 Ru4 C58 Ru6 -131.9(5) . . . . ? Ru5 Ru4 C58 Ru6 -59.55(15) . . . . ? C57 C58 C59 C67 -168.9(6) . . . . ? Ru6 C58 C59 C67 16.8(9) . . . . ? Ru4 C58 C59 C67 -48.7(6) . . . . ? C57 C58 C59 C60 -0.9(11) . . . . ? Ru6 C58 C59 C60 -175.2(5) . . . . ? Ru4 C58 C59 C60 119.3(7) . . . . ? C57 C58 C59 Ru4 -120.2(6) . . . . ? Ru6 C58 C59 Ru4 65.5(4) . . . . ? C37 Ru4 C59 C58 -59.3(6) . . . . ? C35 Ru4 C59 C58 66.6(4) . . . . ? C36 Ru4 C59 C58 163.9(4) . . . . ? C67 Ru4 C59 C58 -135.3(6) . . . . ? Ru5 Ru4 C59 C58 -101.4(4) . . . . ? Ru6 Ru4 C59 C58 -34.4(3) . . . . ? C37 Ru4 C59 C67 76.0(6) . . . . ? C35 Ru4 C59 C67 -158.0(4) . . . . ? C36 Ru4 C59 C67 -60.8(5) . . . . ? C58 Ru4 C59 C67 135.3(6) . . . . ? Ru5 Ru4 C59 C67 33.9(4) . . . . ? Ru6 Ru4 C59 C67 100.9(4) . . . . ? C37 Ru4 C59 C60 176.1(6) . . . . ? C35 Ru4 C59 C60 -58.0(6) . . . . ? C36 Ru4 C59 C60 39.3(7) . . . . ? C67 Ru4 C59 C60 100.1(7) . . . . ? C58 Ru4 C59 C60 -124.6(8) . . . . ? Ru5 Ru4 C59 C60 134.0(6) . . . . ? Ru6 Ru4 C59 C60 -159.0(6) . . . . ? C58 C59 C60 C61 16.2(13) . . . . ? C67 C59 C60 C61 -174.9(7) . . . . ? Ru4 C59 C60 C61 107.4(8) . . . . ? C58 C59 C60 C65 -167.3(7) . . . . ? C67 C59 C60 C65 1.6(8) . . . . ? Ru4 C59 C60 C65 -76.2(7) . . . . ? C65 C60 C61 C62 3.2(11) . . . . ? C59 C60 C61 C62 179.3(7) . . . . ? C60 C61 C62 C63 -0.3(11) . . . . ? C61 C62 C63 C64 -1.6(13) . . . . ? C62 C63 C64 C65 0.5(13) . . . . ? C63 C64 C65 C60 2.4(12) . . . . ? C63 C64 C65 C66 -174.8(8) . . . . ? C61 C60 C65 C64 -4.3(11) . . . . ? C59 C60 C65 C64 178.7(7) . . . . ? C61 C60 C65 C66 173.4(7) . . . . ? C59 C60 C65 C66 -3.6(8) . . . . ? C64 C65 C66 C67 -178.5(8) . . . . ? C60 C65 C66 C67 4.1(8) . . . . ? C58 C59 C67 C66 171.2(6) . . . . ? C60 C59 C67 C66 1.0(8) . . . . ? Ru4 C59 C67 C66 122.5(5) . . . . ? C58 C59 C67 Ru5 -16.0(9) . . . . ? C60 C59 C67 Ru5 173.8(5) . . . . ? Ru4 C59 C67 Ru5 -64.7(5) . . . . ? C58 C59 C67 Ru4 48.7(6) . . . . ? C60 C59 C67 Ru4 -121.5(5) . . . . ? C65 C66 C67 C59 -3.0(8) . . . . ? C65 C66 C67 Ru5 -175.9(5) . . . . ? C65 C66 C67 Ru4 80.2(7) . . . . ? C41 Ru5 C67 C59 -105.8(6) . . . . ? C68 Ru5 C67 C59 160.2(6) . . . . ? C40 Ru5 C67 C59 62.8(13) . . . . ? Ru4 Ru5 C67 C59 62.3(6) . . . . ? Ru6 Ru5 C67 C59 7.6(6) . . . . ? C41 Ru5 C67 C66 65.7(6) . . . . ? C68 Ru5 C67 C66 -28.3(6) . . . . ? C40 Ru5 C67 C66 -125.7(10) . . . . ? Ru4 Ru5 C67 C66 -126.1(6) . . . . ? Ru6 Ru5 C67 C66 179.1(6) . . . . ? C41 Ru5 C67 Ru4 -168.1(3) . . . . ? C68 Ru5 C67 Ru4 97.9(3) . . . . ? C40 Ru5 C67 Ru4 0.5(11) . . . . ? Ru6 Ru5 C67 Ru4 -54.76(13) . . . . ? C37 Ru4 C67 C59 -133.2(4) . . . . ? C35 Ru4 C67 C59 33.1(6) . . . . ? C36 Ru4 C67 C59 125.2(4) . . . . ? C58 Ru4 C67 C59 -27.0(4) . . . . ? Ru5 Ru4 C67 C59 -132.7(5) . . . . ? Ru6 Ru4 C67 C59 -72.4(4) . . . . ? C37 Ru4 C67 C66 126.1(6) . . . . ? C35 Ru4 C67 C66 -67.7(7) . . . . ? C36 Ru4 C67 C66 24.5(6) . . . . ? C58 Ru4 C67 C66 -127.7(6) . . . . ? C59 Ru4 C67 C66 -100.8(7) . . . . ? Ru5 Ru4 C67 C66 126.6(6) . . . . ? Ru6 Ru4 C67 C66 -173.2(6) . . . . ? C37 Ru4 C67 Ru5 -0.5(4) . . . . ? C35 Ru4 C67 Ru5 165.7(3) . . . . ? C36 Ru4 C67 Ru5 -102.1(3) . . . . ? C58 Ru4 C67 Ru5 105.7(3) . . . . ? C59 Ru4 C67 Ru5 132.7(5) . . . . ? Ru6 Ru4 C67 Ru5 60.28(15) . . . . ? C41 Ru5 C68 O16 2(33) . . . . ? C40 Ru5 C68 O16 -96(33) . . . . ? C67 Ru5 C68 O16 100(33) . . . . ? Ru4 Ru5 C68 O16 152(33) . . . . ? Ru6 Ru5 C68 O16 174(100) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 3.104 _refine_diff_density_min -1.516 _refine_diff_density_rms 0.212 #===END #===END data_726841 _database_code_depnum_ccdc_archive 'CCDC 737004' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C57 H46 Cl2 N4 O10 Ru4' _chemical_formula_weight 1422.16 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' Ru Ru -1.2594 0.8363 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/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 41.675(19) _cell_length_b 8.032(4) _cell_length_c 16.143(7) _cell_angle_alpha 90.00 _cell_angle_beta 100.753(5) _cell_angle_gamma 90.00 _cell_volume 5309(4) _cell_formula_units_Z 4 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 6384 _cell_measurement_theta_min 2.81 _cell_measurement_theta_max 26.33 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas NONE _exptl_crystal_density_diffrn 1.779 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2824 _exptl_absorpt_coefficient_mu 1.281 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7658 _exptl_absorpt_correction_T_max 0.8213 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'Rigaku Saturn CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 19144 _diffrn_reflns_av_R_equivalents 0.0302 _diffrn_reflns_av_sigmaI/netI 0.0239 _diffrn_reflns_limit_h_min -49 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4417 _reflns_number_gt 4216 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear(Rigaku/MSC Inc., 2005)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; solvent CH2Cl2 disordered, C-Cl bonds were refined as 1.72A, and some atoms'thermal parameters were restained to be isotropic. 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^)+(0.0309P)^2^+20.1149P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4417 _refine_ls_number_parameters 364 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0327 _refine_ls_R_factor_gt 0.0306 _refine_ls_wR_factor_ref 0.0713 _refine_ls_wR_factor_gt 0.0699 _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_restrained_S_all 1.108 _refine_ls_shift/su_max 0.004 _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 0.597516(6) 0.39762(3) 0.480206(18) 0.01620(9) Uani 1 1 d . . . Ru2 Ru 0.619385(6) 0.31865(3) 0.652839(17) 0.01572(9) Uani 1 1 d . . . N1 N 0.66966(7) 0.6310(3) 0.68998(18) 0.0179(6) Uani 1 1 d . . . N2 N 0.62160(6) 0.6632(3) 0.71650(18) 0.0177(6) Uani 1 1 d . . . O1 O 0.63382(7) 0.2152(3) 0.83673(17) 0.0300(6) Uani 1 1 d . . . O2 O 0.67812(6) 0.1625(3) 0.59093(18) 0.0311(6) Uani 1 1 d . . . O3 O 0.57722(6) 0.0094(3) 0.60343(18) 0.0320(6) Uani 1 1 d . . . O4 O 0.66133(6) 0.4329(3) 0.42086(17) 0.0290(6) Uani 1 1 d . . . O5 O 0.59488(8) 0.0494(4) 0.4107(2) 0.0476(8) Uani 1 1 d . . . C1 C 0.62814(8) 0.2599(4) 0.7685(3) 0.0207(8) Uani 1 1 d . . . C2 C 0.65641(9) 0.2224(4) 0.6130(2) 0.0215(8) Uani 1 1 d . . . C3 C 0.59315(8) 0.1247(4) 0.6211(2) 0.0220(8) Uani 1 1 d . . . C4 C 0.63727(9) 0.4217(4) 0.4455(2) 0.0206(8) Uani 1 1 d . . . C5 C 0.59689(9) 0.1818(5) 0.4392(3) 0.0271(9) Uani 1 1 d . . . C6 C 0.54607(8) 0.4290(4) 0.5096(2) 0.0183(7) Uani 1 1 d . . . C7 C 0.52364(8) 0.2985(4) 0.5169(2) 0.0224(8) Uani 1 1 d . . . H7 H 0.5234 0.2476 0.5699 0.027 Uiso 1 1 calc R . . C8 C 0.50248(8) 0.2477(5) 0.4466(2) 0.0268(8) Uani 1 1 d . . . H8 H 0.4873 0.1615 0.4512 0.032 Uiso 1 1 calc R . . C9 C 0.50272(9) 0.3216(5) 0.3665(3) 0.0283(9) Uani 1 1 d . . . H9 H 0.4875 0.2841 0.3189 0.034 Uiso 1 1 calc R . . C10 C 0.52397(8) 0.4432(5) 0.3564(2) 0.0246(8) Uani 1 1 d . . . H10 H 0.5242 0.4889 0.3023 0.030 Uiso 1 1 calc R . . C11 C 0.54625(8) 0.5022(4) 0.4289(2) 0.0205(8) Uani 1 1 d . . . C12 C 0.56986(8) 0.6337(4) 0.4403(2) 0.0208(8) Uani 1 1 d . . . H12 H 0.5742 0.7126 0.3957 0.025 Uiso 1 1 calc R . . C13 C 0.58305(8) 0.6444(4) 0.5276(2) 0.0193(8) Uani 1 1 d . . . H13 H 0.5987 0.7318 0.5543 0.023 Uiso 1 1 calc R . . C14 C 0.56890(8) 0.5184(4) 0.5731(2) 0.0185(7) Uani 1 1 d . . . C15 C 0.57689(8) 0.4761(4) 0.6628(2) 0.0191(8) Uani 1 1 d . . . H15 H 0.5591 0.4102 0.6810 0.023 Uiso 1 1 calc R . . C16 C 0.58801(8) 0.6185(4) 0.7226(2) 0.0189(7) Uani 1 1 d . . . H16A H 0.5735 0.7157 0.7078 0.023 Uiso 1 1 calc R . . H16B H 0.5870 0.5849 0.7811 0.023 Uiso 1 1 calc R . . C17 C 0.63795(8) 0.8093(4) 0.7401(2) 0.0202(8) Uani 1 1 d . . . H17 H 0.6296 0.9045 0.7637 0.024 Uiso 1 1 calc R . . C18 C 0.66802(8) 0.7910(4) 0.7230(2) 0.0220(8) Uani 1 1 d . . . H18 H 0.6850 0.8715 0.7318 0.026 Uiso 1 1 calc R . . C19 C 0.64052(8) 0.5521(4) 0.6860(2) 0.0166(7) Uani 1 1 d . . . C20 C 0.69788(8) 0.5655(4) 0.6618(2) 0.0178(7) Uani 1 1 d . . . C21 C 0.71781(8) 0.4496(4) 0.7113(2) 0.0204(8) Uani 1 1 d . . . C22 C 0.71154(9) 0.3906(5) 0.7948(2) 0.0291(9) Uani 1 1 d . . . H22A H 0.6967 0.2948 0.7863 0.044 Uiso 1 1 calc R . . H22B H 0.7016 0.4806 0.8222 0.044 Uiso 1 1 calc R . . H22C H 0.7322 0.3578 0.8306 0.044 Uiso 1 1 calc R . . C23 C 0.74443(8) 0.3869(4) 0.6799(2) 0.0226(8) Uani 1 1 d . . . H23 H 0.7581 0.3060 0.7119 0.027 Uiso 1 1 calc R . . C24 C 0.75164(8) 0.4388(4) 0.6036(2) 0.0233(8) Uani 1 1 d . . . C25 C 0.78064(9) 0.3689(5) 0.5714(3) 0.0330(9) Uani 1 1 d . . . H25A H 0.8000 0.4365 0.5926 0.050 Uiso 1 1 calc R . . H25B H 0.7762 0.3706 0.5096 0.050 Uiso 1 1 calc R . . H25C H 0.7845 0.2540 0.5912 0.050 Uiso 1 1 calc R . . C26 C 0.73149(8) 0.5574(4) 0.5572(2) 0.0228(8) Uani 1 1 d . . . H26 H 0.7364 0.5949 0.5051 0.027 Uiso 1 1 calc R . . C27 C 0.70455(8) 0.6224(4) 0.5849(2) 0.0197(8) Uani 1 1 d . . . C28 C 0.68335(9) 0.7505(5) 0.5331(2) 0.0284(9) Uani 1 1 d . . . H28A H 0.6875 0.8601 0.5596 0.043 Uiso 1 1 calc R . . H28B H 0.6603 0.7210 0.5297 0.043 Uiso 1 1 calc R . . H28C H 0.6884 0.7538 0.4762 0.043 Uiso 1 1 calc R . . Cl1 Cl 0.52783(9) 0.0773(7) 0.7524(4) 0.0647(12) Uani 0.50 1 d PD . . Cl2 Cl 0.45962(8) 0.0873(5) 0.7564(3) 0.0433(7) Uani 0.50 1 d PD . . C29 C 0.48876(17) 0.0950(12) 0.6936(5) 0.046(2) Uani 0.50 1 d PD . . H29A H 0.4850 0.0059 0.6533 0.055 Uiso 0.50 1 d PR . . H29B H 0.4869 0.1983 0.6632 0.055 Uiso 0.50 1 d PR . . 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 0.01651(14) 0.01632(15) 0.01496(18) -0.00166(11) 0.00088(11) 0.00194(10) Ru2 0.01761(14) 0.01367(14) 0.01488(18) -0.00126(11) 0.00042(11) 0.00232(10) N1 0.0193(14) 0.0163(13) 0.0168(17) -0.0016(12) 0.0000(12) 0.0030(11) N2 0.0180(14) 0.0173(14) 0.0157(17) -0.0024(12) -0.0018(12) 0.0027(11) O1 0.0428(16) 0.0282(14) 0.0172(17) 0.0055(12) 0.0007(12) -0.0048(12) O2 0.0281(14) 0.0248(14) 0.0429(19) -0.0083(12) 0.0131(13) 0.0064(11) O3 0.0322(14) 0.0204(14) 0.0407(18) -0.0049(12) 0.0001(12) -0.0033(11) O4 0.0239(14) 0.0307(14) 0.0347(17) -0.0018(12) 0.0117(12) -0.0012(11) O5 0.0568(19) 0.0279(16) 0.061(2) -0.0214(15) 0.0177(17) -0.0053(14) C1 0.0210(17) 0.0168(16) 0.023(2) -0.0035(16) 0.0011(15) -0.0009(13) C2 0.0264(19) 0.0147(16) 0.020(2) -0.0017(14) -0.0044(15) -0.0020(14) C3 0.0216(17) 0.0210(18) 0.021(2) 0.0003(15) -0.0006(15) 0.0078(15) C4 0.0284(19) 0.0147(16) 0.016(2) -0.0007(14) -0.0022(15) 0.0028(14) C5 0.0265(19) 0.030(2) 0.025(2) -0.0010(17) 0.0065(16) 0.0011(15) C6 0.0148(15) 0.0175(16) 0.023(2) -0.0020(15) 0.0038(14) 0.0050(13) C7 0.0199(17) 0.0224(18) 0.024(2) -0.0006(15) 0.0028(15) 0.0021(14) C8 0.0189(17) 0.0263(19) 0.034(2) -0.0029(17) 0.0011(16) -0.0007(15) C9 0.0209(18) 0.032(2) 0.027(2) -0.0086(17) -0.0065(16) 0.0023(15) C10 0.0219(18) 0.032(2) 0.017(2) 0.0000(16) -0.0017(15) 0.0056(15) C11 0.0182(16) 0.0238(18) 0.019(2) -0.0028(15) 0.0009(14) 0.0071(14) C12 0.0214(17) 0.0185(17) 0.022(2) 0.0027(14) 0.0025(15) 0.0030(14) C13 0.0178(16) 0.0162(16) 0.023(2) -0.0024(14) 0.0019(15) 0.0049(13) C14 0.0170(16) 0.0174(16) 0.020(2) -0.0034(14) 0.0018(14) 0.0040(13) C15 0.0174(16) 0.0186(17) 0.020(2) -0.0017(14) 0.0014(14) 0.0022(13) C16 0.0205(17) 0.0209(17) 0.015(2) -0.0012(14) 0.0036(14) 0.0022(13) C17 0.0237(18) 0.0188(17) 0.016(2) -0.0034(14) -0.0017(15) 0.0026(13) C18 0.0243(18) 0.0155(16) 0.023(2) -0.0035(14) -0.0028(15) -0.0004(13) C19 0.0189(16) 0.0180(16) 0.0110(19) 0.0022(13) -0.0022(13) 0.0055(13) C20 0.0163(16) 0.0168(16) 0.020(2) -0.0050(14) 0.0018(14) 0.0001(13) C21 0.0179(16) 0.0215(17) 0.021(2) 0.0013(15) 0.0006(14) -0.0002(13) C22 0.0250(19) 0.039(2) 0.023(2) 0.0088(17) 0.0034(16) 0.0109(16) C23 0.0183(17) 0.0242(18) 0.023(2) 0.0015(16) -0.0018(15) 0.0043(14) C24 0.0195(17) 0.0252(18) 0.025(2) -0.0057(16) 0.0032(15) -0.0025(14) C25 0.0249(19) 0.046(2) 0.030(3) 0.0008(19) 0.0090(17) 0.0060(17) C26 0.0261(18) 0.0258(19) 0.016(2) -0.0021(15) 0.0019(15) -0.0057(15) C27 0.0209(17) 0.0156(16) 0.021(2) -0.0045(14) -0.0012(15) -0.0023(13) C28 0.036(2) 0.0219(18) 0.025(2) 0.0044(16) 0.0014(17) 0.0026(16) Cl1 0.049(2) 0.0588(19) 0.091(3) 0.0023(17) 0.025(2) -0.011(2) Cl2 0.047(2) 0.0493(16) 0.0357(16) 0.0028(12) 0.0132(17) 0.0061(18) C29 0.055(6) 0.048(6) 0.045(6) 0.009(4) 0.036(5) 0.023(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 C5 1.854(4) . ? Ru1 C4 1.856(4) . ? Ru1 C13 2.247(3) . ? Ru1 C12 2.250(3) . ? Ru1 C6 2.294(3) . ? Ru1 C14 2.298(3) . ? Ru1 C11 2.301(3) . ? Ru1 Ru2 2.8375(12) . ? Ru2 C1 1.894(4) . ? Ru2 C3 1.917(4) . ? Ru2 C2 1.940(4) . ? Ru2 C19 2.098(3) . ? Ru2 C15 2.206(3) . ? N1 C19 1.361(4) . ? N1 C18 1.398(4) . ? N1 C20 1.437(4) . ? N2 C19 1.344(4) . ? N2 C17 1.374(4) . ? N2 C16 1.466(4) . ? O1 C1 1.140(4) . ? O2 C2 1.139(4) . ? O3 C3 1.144(4) . ? O4 C4 1.148(4) . ? O5 C5 1.155(5) . ? C6 C7 1.424(5) . ? C6 C11 1.430(5) . ? C6 C14 1.453(5) . ? C7 C8 1.363(5) . ? C7 H7 0.9500 . ? C8 C9 1.425(6) . ? C8 H8 0.9500 . ? C9 C10 1.349(5) . ? C9 H9 0.9500 . ? C10 C11 1.432(5) . ? C10 H10 0.9500 . ? C11 C12 1.432(5) . ? C12 C13 1.418(5) . ? C12 H12 1.0000 . ? C13 C14 1.440(5) . ? C13 H13 1.0000 . ? C14 C15 1.463(5) . ? C15 C16 1.513(5) . ? C15 H15 1.0000 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.340(5) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C20 C21 1.396(5) . ? C20 C27 1.399(5) . ? C21 C23 1.397(5) . ? C21 C22 1.497(5) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.385(5) . ? C23 H23 0.9500 . ? C24 C26 1.392(5) . ? C24 C25 1.510(5) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.386(5) . ? C26 H26 0.9500 . ? C27 C28 1.504(5) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 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 C5 Ru1 C4 86.75(15) . . ? C5 Ru1 C13 163.63(14) . . ? C4 Ru1 C13 108.80(13) . . ? C5 Ru1 C12 135.49(15) . . ? C4 Ru1 C12 105.29(14) . . ? C13 Ru1 C12 36.75(13) . . ? C5 Ru1 C6 103.00(14) . . ? C4 Ru1 C6 166.50(13) . . ? C13 Ru1 C6 60.82(12) . . ? C12 Ru1 C6 61.21(12) . . ? C5 Ru1 C14 130.81(14) . . ? C4 Ru1 C14 138.98(13) . . ? C13 Ru1 C14 36.91(12) . . ? C12 Ru1 C14 62.03(13) . . ? C6 Ru1 C14 36.89(12) . . ? C5 Ru1 C11 105.22(14) . . ? C4 Ru1 C11 132.41(14) . . ? C13 Ru1 C11 60.69(12) . . ? C12 Ru1 C11 36.66(12) . . ? C6 Ru1 C11 36.25(13) . . ? C14 Ru1 C11 61.36(13) . . ? C5 Ru1 Ru2 97.04(12) . . ? C4 Ru1 Ru2 100.31(11) . . ? C13 Ru1 Ru2 85.41(9) . . ? C12 Ru1 Ru2 121.56(10) . . ? C6 Ru1 Ru2 87.88(9) . . ? C14 Ru1 Ru2 64.15(9) . . ? C11 Ru1 Ru2 122.78(9) . . ? C1 Ru2 C3 93.21(15) . . ? C1 Ru2 C2 102.03(15) . . ? C3 Ru2 C2 92.12(14) . . ? C1 Ru2 C19 88.67(14) . . ? C3 Ru2 C19 170.27(13) . . ? C2 Ru2 C19 96.82(13) . . ? C1 Ru2 C15 94.63(14) . . ? C3 Ru2 C15 93.41(14) . . ? C2 Ru2 C15 162.11(14) . . ? C19 Ru2 C15 76.92(12) . . ? C1 Ru2 Ru1 172.45(10) . . ? C3 Ru2 Ru1 81.77(11) . . ? C2 Ru2 Ru1 83.87(11) . . ? C19 Ru2 Ru1 95.36(9) . . ? C15 Ru2 Ru1 80.11(9) . . ? C19 N1 C18 109.8(3) . . ? C19 N1 C20 126.2(3) . . ? C18 N1 C20 124.0(3) . . ? C19 N2 C17 111.9(3) . . ? C19 N2 C16 119.7(3) . . ? C17 N2 C16 128.4(3) . . ? O1 C1 Ru2 175.9(3) . . ? O2 C2 Ru2 178.3(3) . . ? O3 C3 Ru2 178.8(3) . . ? O4 C4 Ru1 177.0(3) . . ? O5 C5 Ru1 176.2(4) . . ? C7 C6 C11 119.6(3) . . ? C7 C6 C14 131.2(3) . . ? C11 C6 C14 109.0(3) . . ? C7 C6 Ru1 126.1(2) . . ? C11 C6 Ru1 72.13(18) . . ? C14 C6 Ru1 71.70(18) . . ? C8 C7 C6 118.9(4) . . ? C8 C7 H7 120.5 . . ? C6 C7 H7 120.5 . . ? C7 C8 C9 121.2(3) . . ? C7 C8 H8 119.4 . . ? C9 C8 H8 119.4 . . ? C10 C9 C8 121.8(3) . . ? C10 C9 H9 119.1 . . ? C8 C9 H9 119.1 . . ? C9 C10 C11 118.8(4) . . ? C9 C10 H10 120.6 . . ? C11 C10 H10 120.6 . . ? C6 C11 C12 107.9(3) . . ? C6 C11 C10 119.7(3) . . ? C12 C11 C10 132.4(3) . . ? C6 C11 Ru1 71.62(18) . . ? C12 C11 Ru1 69.74(19) . . ? C10 C11 Ru1 126.2(2) . . ? C13 C12 C11 107.5(3) . . ? C13 C12 Ru1 71.51(19) . . ? C11 C12 Ru1 73.61(19) . . ? C13 C12 H12 126.0 . . ? C11 C12 H12 126.0 . . ? Ru1 C12 H12 126.0 . . ? C12 C13 C14 110.2(3) . . ? C12 C13 Ru1 71.74(19) . . ? C14 C13 Ru1 73.48(19) . . ? C12 C13 H13 124.8 . . ? C14 C13 H13 124.8 . . ? Ru1 C13 H13 124.8 . . ? C13 C14 C6 105.3(3) . . ? C13 C14 C15 129.0(3) . . ? C6 C14 C15 125.6(3) . . ? C13 C14 Ru1 69.62(19) . . ? C6 C14 Ru1 71.41(19) . . ? C15 C14 Ru1 119.8(2) . . ? C14 C15 C16 116.2(3) . . ? C14 C15 Ru2 95.7(2) . . ? C16 C15 Ru2 109.0(2) . . ? C14 C15 H15 111.6 . . ? C16 C15 H15 111.6 . . ? Ru2 C15 H15 111.6 . . ? N2 C16 C15 108.9(3) . . ? N2 C16 H16A 109.9 . . ? C15 C16 H16A 109.9 . . ? N2 C16 H16B 109.9 . . ? C15 C16 H16B 109.9 . . ? H16A C16 H16B 108.3 . . ? C18 C17 N2 106.5(3) . . ? C18 C17 H17 126.7 . . ? N2 C17 H17 126.7 . . ? C17 C18 N1 107.1(3) . . ? C17 C18 H18 126.5 . . ? N1 C18 H18 126.5 . . ? N2 C19 N1 104.7(3) . . ? N2 C19 Ru2 116.1(2) . . ? N1 C19 Ru2 139.2(2) . . ? C21 C20 C27 122.0(3) . . ? C21 C20 N1 119.8(3) . . ? C27 C20 N1 118.1(3) . . ? C20 C21 C23 117.4(3) . . ? C20 C21 C22 122.8(3) . . ? C23 C21 C22 119.8(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 C21 122.2(3) . . ? C24 C23 H23 118.9 . . ? C21 C23 H23 118.9 . . ? C23 C24 C26 118.4(3) . . ? C23 C24 C25 120.9(3) . . ? C26 C24 C25 120.7(3) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 C24 121.9(3) . . ? C27 C26 H26 119.1 . . ? C24 C26 H26 119.1 . . ? C26 C27 C20 118.0(3) . . ? C26 C27 C28 120.4(3) . . ? C20 C27 C28 121.6(3) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? Cl2 Cl1 C29 145.9(13) 2_656 2_656 ? Cl2 Cl1 C29 131.4(10) 2_656 . ? C29 Cl1 C29 77.4(6) 2_656 . ? Cl2 Cl1 Cl1 162.0(11) 2_656 2_656 ? C29 Cl1 Cl1 47.3(4) 2_656 2_656 ? C29 Cl1 Cl1 31.2(3) . 2_656 ? Cl1 Cl2 C29 23.4(9) 2_656 . ? Cl1 Cl2 C29 37.1(8) 2_656 2_656 ? C29 Cl2 C29 57.0(5) . 2_656 ? Cl1 C29 Cl2 10.8(4) 2_656 . ? Cl1 C29 Cl1 101.5(6) 2_656 . ? Cl2 C29 Cl1 111.6(5) . . ? Cl1 C29 C29 63.5(6) 2_656 2_656 ? Cl2 C29 C29 73.1(5) . 2_656 ? Cl1 C29 C29 39.1(3) . 2_656 ? Cl1 C29 Cl2 112.9(7) 2_656 2_656 ? Cl2 C29 Cl2 122.9(5) . 2_656 ? Cl1 C29 Cl2 11.5(2) . 2_656 ? C29 C29 Cl2 49.9(3) 2_656 2_656 ? Cl1 C29 H29A 110.8 2_656 . ? Cl2 C29 H29A 109.2 . . ? Cl1 C29 H29A 109.2 . . ? C29 C29 H29A 130.1 2_656 . ? Cl2 C29 H29A 105.0 2_656 . ? Cl1 C29 H29B 117.6 2_656 . ? Cl2 C29 H29B 109.4 . . ? Cl1 C29 H29B 109.3 . . ? C29 C29 H29B 118.2 2_656 . ? Cl2 C29 H29B 101.4 2_656 . ? H29A C29 H29B 108.1 . . ? 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 C5 Ru1 Ru2 C1 -83.4(8) . . . . ? C4 Ru1 Ru2 C1 -171.4(8) . . . . ? C13 Ru1 Ru2 C1 80.3(8) . . . . ? C12 Ru1 Ru2 C1 73.4(8) . . . . ? C6 Ru1 Ru2 C1 19.4(8) . . . . ? C14 Ru1 Ru2 C1 48.8(8) . . . . ? C11 Ru1 Ru2 C1 29.8(8) . . . . ? C5 Ru1 Ru2 C3 -34.78(15) . . . . ? C4 Ru1 Ru2 C3 -122.74(14) . . . . ? C13 Ru1 Ru2 C3 128.95(14) . . . . ? C12 Ru1 Ru2 C3 122.02(15) . . . . ? C6 Ru1 Ru2 C3 68.06(13) . . . . ? C14 Ru1 Ru2 C3 97.43(14) . . . . ? C11 Ru1 Ru2 C3 78.43(15) . . . . ? C5 Ru1 Ru2 C2 58.27(15) . . . . ? C4 Ru1 Ru2 C2 -29.69(14) . . . . ? C13 Ru1 Ru2 C2 -138.00(13) . . . . ? C12 Ru1 Ru2 C2 -144.93(14) . . . . ? C6 Ru1 Ru2 C2 161.11(13) . . . . ? C14 Ru1 Ru2 C2 -169.52(13) . . . . ? C11 Ru1 Ru2 C2 171.48(14) . . . . ? C5 Ru1 Ru2 C19 154.58(14) . . . . ? C4 Ru1 Ru2 C19 66.61(13) . . . . ? C13 Ru1 Ru2 C19 -41.69(12) . . . . ? C12 Ru1 Ru2 C19 -48.62(14) . . . . ? C6 Ru1 Ru2 C19 -102.58(12) . . . . ? C14 Ru1 Ru2 C19 -73.21(13) . . . . ? C11 Ru1 Ru2 C19 -92.21(14) . . . . ? C5 Ru1 Ru2 C15 -129.73(14) . . . . ? C4 Ru1 Ru2 C15 142.30(14) . . . . ? C13 Ru1 Ru2 C15 34.00(12) . . . . ? C12 Ru1 Ru2 C15 27.07(14) . . . . ? C6 Ru1 Ru2 C15 -26.89(12) . . . . ? C14 Ru1 Ru2 C15 2.48(13) . . . . ? C11 Ru1 Ru2 C15 -16.52(14) . . . . ? C3 Ru2 C1 O1 47(4) . . . . ? C2 Ru2 C1 O1 -46(4) . . . . ? C19 Ru2 C1 O1 -143(4) . . . . ? C15 Ru2 C1 O1 140(4) . . . . ? Ru1 Ru2 C1 O1 95(4) . . . . ? C1 Ru2 C2 O2 38(11) . . . . ? C3 Ru2 C2 O2 -56(11) . . . . ? C19 Ru2 C2 O2 128(11) . . . . ? C15 Ru2 C2 O2 -164(11) . . . . ? Ru1 Ru2 C2 O2 -137(11) . . . . ? C1 Ru2 C3 O3 45(17) . . . . ? C2 Ru2 C3 O3 147(17) . . . . ? C19 Ru2 C3 O3 -56(18) . . . . ? C15 Ru2 C3 O3 -50(17) . . . . ? Ru1 Ru2 C3 O3 -130(17) . . . . ? C5 Ru1 C4 O4 40(6) . . . . ? C13 Ru1 C4 O4 -134(6) . . . . ? C12 Ru1 C4 O4 -96(6) . . . . ? C6 Ru1 C4 O4 -96(6) . . . . ? C14 Ru1 C4 O4 -161(6) . . . . ? C11 Ru1 C4 O4 -67(6) . . . . ? Ru2 Ru1 C4 O4 137(6) . . . . ? C4 Ru1 C5 O5 -123(6) . . . . ? C13 Ru1 C5 O5 40(6) . . . . ? C12 Ru1 C5 O5 -14(6) . . . . ? C6 Ru1 C5 O5 48(6) . . . . ? C14 Ru1 C5 O5 76(6) . . . . ? C11 Ru1 C5 O5 11(6) . . . . ? Ru2 Ru1 C5 O5 137(6) . . . . ? C5 Ru1 C6 C7 15.9(3) . . . . ? C4 Ru1 C6 C7 151.4(5) . . . . ? C13 Ru1 C6 C7 -166.7(4) . . . . ? C12 Ru1 C6 C7 151.0(4) . . . . ? C14 Ru1 C6 C7 -128.1(4) . . . . ? C11 Ru1 C6 C7 114.0(4) . . . . ? Ru2 Ru1 C6 C7 -80.8(3) . . . . ? C5 Ru1 C6 C11 -98.1(2) . . . . ? C4 Ru1 C6 C11 37.4(7) . . . . ? C13 Ru1 C6 C11 79.3(2) . . . . ? C12 Ru1 C6 C11 37.0(2) . . . . ? C14 Ru1 C6 C11 117.8(3) . . . . ? Ru2 Ru1 C6 C11 165.17(19) . . . . ? C5 Ru1 C6 C14 144.1(2) . . . . ? C4 Ru1 C6 C14 -80.5(6) . . . . ? C13 Ru1 C6 C14 -38.58(19) . . . . ? C12 Ru1 C6 C14 -80.8(2) . . . . ? C11 Ru1 C6 C14 -117.8(3) . . . . ? Ru2 Ru1 C6 C14 47.34(18) . . . . ? C11 C6 C7 C8 -0.8(5) . . . . ? C14 C6 C7 C8 173.4(3) . . . . ? Ru1 C6 C7 C8 -89.5(4) . . . . ? C6 C7 C8 C9 0.6(5) . . . . ? C7 C8 C9 C10 0.7(6) . . . . ? C8 C9 C10 C11 -1.7(5) . . . . ? C7 C6 C11 C12 177.4(3) . . . . ? C14 C6 C11 C12 2.0(4) . . . . ? Ru1 C6 C11 C12 -60.6(2) . . . . ? C7 C6 C11 C10 -0.2(5) . . . . ? C14 C6 C11 C10 -175.6(3) . . . . ? Ru1 C6 C11 C10 121.8(3) . . . . ? C7 C6 C11 Ru1 -122.0(3) . . . . ? C14 C6 C11 Ru1 62.6(2) . . . . ? C9 C10 C11 C6 1.5(5) . . . . ? C9 C10 C11 C12 -175.5(4) . . . . ? C9 C10 C11 Ru1 89.6(4) . . . . ? C5 Ru1 C11 C6 91.3(2) . . . . ? C4 Ru1 C11 C6 -168.9(2) . . . . ? C13 Ru1 C11 C6 -79.6(2) . . . . ? C12 Ru1 C11 C6 -117.9(3) . . . . ? C14 Ru1 C11 C6 -37.21(19) . . . . ? Ru2 Ru1 C11 C6 -17.7(2) . . . . ? C5 Ru1 C11 C12 -150.7(2) . . . . ? C4 Ru1 C11 C12 -51.0(3) . . . . ? C13 Ru1 C11 C12 38.3(2) . . . . ? C6 Ru1 C11 C12 117.9(3) . . . . ? C14 Ru1 C11 C12 80.7(2) . . . . ? Ru2 Ru1 C11 C12 100.2(2) . . . . ? C5 Ru1 C11 C10 -22.4(4) . . . . ? C4 Ru1 C11 C10 77.3(4) . . . . ? C13 Ru1 C11 C10 166.6(4) . . . . ? C12 Ru1 C11 C10 128.3(4) . . . . ? C6 Ru1 C11 C10 -113.8(4) . . . . ? C14 Ru1 C11 C10 -151.0(4) . . . . ? Ru2 Ru1 C11 C10 -131.5(3) . . . . ? C6 C11 C12 C13 -2.1(4) . . . . ? C10 C11 C12 C13 175.1(3) . . . . ? Ru1 C11 C12 C13 -63.9(2) . . . . ? C6 C11 C12 Ru1 61.8(2) . . . . ? C10 C11 C12 Ru1 -121.0(4) . . . . ? C5 Ru1 C12 C13 157.7(2) . . . . ? C4 Ru1 C12 C13 -101.1(2) . . . . ? C6 Ru1 C12 C13 78.8(2) . . . . ? C14 Ru1 C12 C13 36.68(19) . . . . ? C11 Ru1 C12 C13 115.4(3) . . . . ? Ru2 Ru1 C12 C13 11.6(2) . . . . ? C5 Ru1 C12 C11 42.3(3) . . . . ? C4 Ru1 C12 C11 143.5(2) . . . . ? C13 Ru1 C12 C11 -115.4(3) . . . . ? C6 Ru1 C12 C11 -36.6(2) . . . . ? C14 Ru1 C12 C11 -78.7(2) . . . . ? Ru2 Ru1 C12 C11 -103.8(2) . . . . ? C11 C12 C13 C14 1.5(4) . . . . ? Ru1 C12 C13 C14 -63.8(2) . . . . ? C11 C12 C13 Ru1 65.3(2) . . . . ? C5 Ru1 C13 C12 -70.7(6) . . . . ? C4 Ru1 C13 C12 90.6(2) . . . . ? C6 Ru1 C13 C12 -80.0(2) . . . . ? C14 Ru1 C13 C12 -118.5(3) . . . . ? C11 Ru1 C13 C12 -38.2(2) . . . . ? Ru2 Ru1 C13 C12 -170.11(19) . . . . ? C5 Ru1 C13 C14 47.8(6) . . . . ? C4 Ru1 C13 C14 -150.9(2) . . . . ? C12 Ru1 C13 C14 118.5(3) . . . . ? C6 Ru1 C13 C14 38.56(19) . . . . ? C11 Ru1 C13 C14 80.3(2) . . . . ? Ru2 Ru1 C13 C14 -51.57(18) . . . . ? C12 C13 C14 C6 -0.2(4) . . . . ? Ru1 C13 C14 C6 -63.0(2) . . . . ? C12 C13 C14 C15 175.2(3) . . . . ? Ru1 C13 C14 C15 112.5(3) . . . . ? C12 C13 C14 Ru1 62.8(2) . . . . ? C7 C6 C14 C13 -175.8(3) . . . . ? C11 C6 C14 C13 -1.1(3) . . . . ? Ru1 C6 C14 C13 61.8(2) . . . . ? C7 C6 C14 C15 8.5(5) . . . . ? C11 C6 C14 C15 -176.8(3) . . . . ? Ru1 C6 C14 C15 -113.9(3) . . . . ? C7 C6 C14 Ru1 122.4(4) . . . . ? C11 C6 C14 Ru1 -62.9(2) . . . . ? C5 Ru1 C14 C13 -164.0(2) . . . . ? C4 Ru1 C14 C13 44.5(3) . . . . ? C12 Ru1 C14 C13 -36.5(2) . . . . ? C6 Ru1 C14 C13 -114.9(3) . . . . ? C11 Ru1 C14 C13 -78.4(2) . . . . ? Ru2 Ru1 C14 C13 119.8(2) . . . . ? C5 Ru1 C14 C6 -49.0(3) . . . . ? C4 Ru1 C14 C6 159.5(2) . . . . ? C13 Ru1 C14 C6 114.9(3) . . . . ? C12 Ru1 C14 C6 78.4(2) . . . . ? C11 Ru1 C14 C6 36.57(19) . . . . ? Ru2 Ru1 C14 C6 -125.3(2) . . . . ? C5 Ru1 C14 C15 71.9(3) . . . . ? C4 Ru1 C14 C15 -79.5(3) . . . . ? C13 Ru1 C14 C15 -124.1(3) . . . . ? C12 Ru1 C14 C15 -160.6(3) . . . . ? C6 Ru1 C14 C15 121.0(3) . . . . ? C11 Ru1 C14 C15 157.6(3) . . . . ? Ru2 Ru1 C14 C15 -4.3(2) . . . . ? C13 C14 C15 C16 32.4(5) . . . . ? C6 C14 C15 C16 -153.0(3) . . . . ? Ru1 C14 C15 C16 119.4(3) . . . . ? C13 C14 C15 Ru2 -82.0(3) . . . . ? C6 C14 C15 Ru2 92.6(3) . . . . ? Ru1 C14 C15 Ru2 5.0(3) . . . . ? C1 Ru2 C15 C14 -178.1(2) . . . . ? C3 Ru2 C15 C14 -84.6(2) . . . . ? C2 Ru2 C15 C14 23.2(5) . . . . ? C19 Ru2 C15 C14 94.4(2) . . . . ? Ru1 Ru2 C15 C14 -3.53(18) . . . . ? C1 Ru2 C15 C16 61.7(3) . . . . ? C3 Ru2 C15 C16 155.2(2) . . . . ? C2 Ru2 C15 C16 -97.0(5) . . . . ? C19 Ru2 C15 C16 -25.9(2) . . . . ? Ru1 Ru2 C15 C16 -123.8(2) . . . . ? C19 N2 C16 C15 -21.3(4) . . . . ? C17 N2 C16 C15 160.2(3) . . . . ? C14 C15 C16 N2 -74.8(4) . . . . ? Ru2 C15 C16 N2 31.9(3) . . . . ? C19 N2 C17 C18 0.7(4) . . . . ? C16 N2 C17 C18 179.4(3) . . . . ? N2 C17 C18 N1 -0.8(4) . . . . ? C19 N1 C18 C17 0.6(4) . . . . ? C20 N1 C18 C17 178.3(3) . . . . ? C17 N2 C19 N1 -0.4(4) . . . . ? C16 N2 C19 N1 -179.2(3) . . . . ? C17 N2 C19 Ru2 177.2(2) . . . . ? C16 N2 C19 Ru2 -1.6(4) . . . . ? C18 N1 C19 N2 -0.1(4) . . . . ? C20 N1 C19 N2 -177.8(3) . . . . ? C18 N1 C19 Ru2 -176.8(3) . . . . ? C20 N1 C19 Ru2 5.5(6) . . . . ? C1 Ru2 C19 N2 -79.3(3) . . . . ? C3 Ru2 C19 N2 22.0(10) . . . . ? C2 Ru2 C19 N2 178.8(3) . . . . ? C15 Ru2 C19 N2 15.8(2) . . . . ? Ru1 Ru2 C19 N2 94.3(2) . . . . ? C1 Ru2 C19 N1 97.1(4) . . . . ? C3 Ru2 C19 N1 -161.6(7) . . . . ? C2 Ru2 C19 N1 -4.8(4) . . . . ? C15 Ru2 C19 N1 -167.8(4) . . . . ? Ru1 Ru2 C19 N1 -89.3(4) . . . . ? C19 N1 C20 C21 -77.9(4) . . . . ? C18 N1 C20 C21 104.7(4) . . . . ? C19 N1 C20 C27 102.6(4) . . . . ? C18 N1 C20 C27 -74.7(4) . . . . ? C27 C20 C21 C23 -2.1(5) . . . . ? N1 C20 C21 C23 178.4(3) . . . . ? C27 C20 C21 C22 178.4(3) . . . . ? N1 C20 C21 C22 -1.1(5) . . . . ? C20 C21 C23 C24 1.4(5) . . . . ? C22 C21 C23 C24 -179.1(3) . . . . ? C21 C23 C24 C26 0.0(5) . . . . ? C21 C23 C24 C25 179.9(3) . . . . ? C23 C24 C26 C27 -0.7(5) . . . . ? C25 C24 C26 C27 179.4(3) . . . . ? C24 C26 C27 C20 0.0(5) . . . . ? C24 C26 C27 C28 180.0(3) . . . . ? C21 C20 C27 C26 1.5(5) . . . . ? N1 C20 C27 C26 -179.1(3) . . . . ? C21 C20 C27 C28 -178.5(3) . . . . ? N1 C20 C27 C28 1.0(5) . . . . ? C29 Cl2 C29 Cl1 27(2) 2_656 . . 2_656 ? Cl1 Cl2 C29 Cl1 -20(2) 2_656 . . . ? C29 Cl2 C29 Cl1 6.5(6) 2_656 . . . ? Cl1 Cl2 C29 C29 -27(2) 2_656 . . 2_656 ? Cl1 Cl2 C29 Cl2 -23(2) 2_656 . . 2_656 ? C29 Cl2 C29 Cl2 3.9(7) 2_656 . . 2_656 ? Cl2 Cl1 C29 Cl1 -172.7(12) 2_656 . . 2_656 ? C29 Cl1 C29 Cl1 -13.6(10) 2_656 . . 2_656 ? Cl2 Cl1 C29 Cl2 -169.0(15) 2_656 . . . ? C29 Cl1 C29 Cl2 -9.9(9) 2_656 . . . ? Cl1 Cl1 C29 Cl2 3.7(4) 2_656 . . . ? Cl2 Cl1 C29 C29 -159.1(17) 2_656 . . 2_656 ? Cl1 Cl1 C29 C29 13.6(10) 2_656 . . 2_656 ? C29 Cl1 C29 Cl2 159.1(17) 2_656 . . 2_656 ? Cl1 Cl1 C29 Cl2 172.7(12) 2_656 . . 2_656 ? _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 0.816 _refine_diff_density_min -0.601 _refine_diff_density_rms 0.083