Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name N.Connelly C.Adams J.Charmant M.Gill A.Kantacha S.Kantacha S.Onganusorn A.Orpen _publ_contact_author_name 'Neil Connelly' _publ_contact_author_address ; School of Chemistry University of Bristol BRISTOL BS8 1TS UNITED KINGDOM ; _publ_contact_author_email NEIL.CONNELLY@BRIS.AC.UK _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Homobinuclear cyanide-bridged linkage isomers containing the redox-active unit [(mu-XY)Ru(CO)2L(o-O2C6Cl4)] (XY = CN or NC) ; data_[{Ru(CO)2(P{OPh3})(mu-chloranil)}2] _database_code_depnum_ccdc_archive 'CCDC 633571' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C52 H30 Cl8 O14 P2 Ru2' _chemical_formula_sum 'C52 H30 Cl8 O14 P2 Ru2' _chemical_formula_weight 1426.44 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.627(2) _cell_length_b 13.614(3) _cell_length_c 19.419(4) _cell_angle_alpha 92.28(3) _cell_angle_beta 90.11(3) _cell_angle_gamma 106.27(3) _cell_volume 2694.6(9) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 15110 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 27.5 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.758 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1416 _exptl_absorpt_coefficient_mu 1.083 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.880 _exptl_absorpt_correction_T_max 0.952 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 31250 _diffrn_reflns_av_R_equivalents 0.0210 _diffrn_reflns_av_sigmaI/netI 0.0282 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 27.48 _reflns_number_total 12331 _reflns_number_gt 11441 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+2.2179P] 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 12331 _refine_ls_number_parameters 703 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0302 _refine_ls_R_factor_gt 0.0270 _refine_ls_wR_factor_ref 0.0619 _refine_ls_wR_factor_gt 0.0605 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _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 C1 C 0.0075(2) 0.49028(16) 0.12651(10) 0.0159(4) Uani 1 1 d . . . C2 C 0.1168(2) 0.52485(16) 0.08643(10) 0.0182(4) Uani 1 1 d . . . H2A H 0.1857 0.4930 0.0871 0.022 Uiso 1 1 calc R . . C3 C 0.1241(2) 0.60717(18) 0.04504(11) 0.0235(5) Uani 1 1 d . . . H3A H 0.1985 0.6321 0.0170 0.028 Uiso 1 1 calc R . . C4 C 0.0234(2) 0.65268(18) 0.04461(12) 0.0263(5) Uani 1 1 d . . . H4A H 0.0290 0.7093 0.0166 0.032 Uiso 1 1 calc R . . C5 C -0.0856(2) 0.61620(19) 0.08480(12) 0.0284(5) Uani 1 1 d . . . H5A H -0.1546 0.6480 0.0841 0.034 Uiso 1 1 calc R . . C6 C -0.0956(2) 0.53345(18) 0.12617(12) 0.0242(5) Uani 1 1 d . . . H6A H -0.1709 0.5074 0.1533 0.029 Uiso 1 1 calc R . . C7 C -0.0359(2) 0.51351(14) 0.31881(10) 0.0135(4) Uani 1 1 d . . . C8 C 0.0955(2) 0.55541(16) 0.30631(11) 0.0178(4) Uani 1 1 d . . . H8A H 0.1338 0.5383 0.2650 0.021 Uiso 1 1 calc R . . C9 C 0.1704(2) 0.62358(17) 0.35598(12) 0.0226(5) Uani 1 1 d . . . H9A H 0.2611 0.6537 0.3486 0.027 Uiso 1 1 calc R . . C10 C 0.1135(2) 0.64791(17) 0.41612(12) 0.0238(5) Uani 1 1 d . . . H10A H 0.1654 0.6944 0.4498 0.029 Uiso 1 1 calc R . . C11 C -0.0190(2) 0.60435(17) 0.42705(11) 0.0220(5) Uani 1 1 d . . . H11A H -0.0575 0.6210 0.4684 0.026 Uiso 1 1 calc R . . C12 C -0.0958(2) 0.53666(16) 0.37810(11) 0.0178(4) Uani 1 1 d . . . H12A H -0.1868 0.5071 0.3851 0.021 Uiso 1 1 calc R . . C13 C -0.2696(2) 0.24349(15) 0.13788(10) 0.0138(4) Uani 1 1 d . . . C18 C -0.4000(2) 0.22217(17) 0.11887(11) 0.0198(4) Uani 1 1 d . . . H18A H -0.4575 0.2526 0.1436 0.024 Uiso 1 1 calc R . . C17 C -0.4451(2) 0.15517(18) 0.06259(12) 0.0241(5) Uani 1 1 d . . . H17A H -0.5340 0.1407 0.0480 0.029 Uiso 1 1 calc R . . C16 C -0.3618(2) 0.10922(17) 0.02758(11) 0.0221(5) Uani 1 1 d . . . H16A H -0.3933 0.0642 -0.0112 0.027 Uiso 1 1 calc R . . C15 C -0.2328(2) 0.12902(16) 0.04916(11) 0.0194(4) Uani 1 1 d . . . H15A H -0.1765 0.0960 0.0258 0.023 Uiso 1 1 calc R . . C14 C -0.1846(2) 0.19709(16) 0.10492(10) 0.0170(4) Uani 1 1 d . . . H14A H -0.0959 0.2112 0.1198 0.020 Uiso 1 1 calc R . . C1' C -0.06965(19) -0.15364(15) 0.32622(10) 0.0146(4) Uani 1 1 d . . . C6' C -0.1534(2) -0.09731(16) 0.34672(11) 0.0179(4) Uani 1 1 d . . . H6'A H -0.1220 -0.0347 0.3729 0.021 Uiso 1 1 calc R . . C5' C -0.2848(2) -0.13448(18) 0.32801(12) 0.0226(5) Uani 1 1 d . . . H5'A H -0.3443 -0.0966 0.3410 0.027 Uiso 1 1 calc R . . C4' C -0.3298(2) -0.22618(18) 0.29060(12) 0.0256(5) Uani 1 1 d . . . H4'A H -0.4197 -0.2507 0.2775 0.031 Uiso 1 1 calc R . . C3' C -0.2439(2) -0.28243(18) 0.27217(12) 0.0267(5) Uani 1 1 d . . . H3'A H -0.2756 -0.3462 0.2472 0.032 Uiso 1 1 calc R . . C2' C -0.1116(2) -0.24620(16) 0.28991(11) 0.0208(4) Uani 1 1 d . . . H2'A H -0.0520 -0.2842 0.2774 0.025 Uiso 1 1 calc R . . C7' C 0.3181(2) -0.15038(16) 0.21746(10) 0.0164(4) Uani 1 1 d . . . C12' C 0.3107(2) -0.24142(17) 0.18089(11) 0.0223(5) Uani 1 1 d . . . H12B H 0.2367 -0.2993 0.1849 0.027 Uiso 1 1 calc R . . C11' C 0.4133(3) -0.24628(19) 0.13832(12) 0.0289(5) Uani 1 1 d . . . H11B H 0.4100 -0.3083 0.1132 0.035 Uiso 1 1 calc R . . C10' C 0.5205(2) -0.1619(2) 0.13204(12) 0.0275(5) Uani 1 1 d . . . H10B H 0.5903 -0.1660 0.1026 0.033 Uiso 1 1 calc R . . C9' C 0.5258(2) -0.07215(18) 0.16848(11) 0.0225(5) Uani 1 1 d . . . H9'A H 0.5993 -0.0141 0.1637 0.027 Uiso 1 1 calc R . . C8' C 0.4245(2) -0.06531(17) 0.21239(11) 0.0192(4) Uani 1 1 d . . . H8'A H 0.4288 -0.0037 0.2382 0.023 Uiso 1 1 calc R . . C13' C 0.31630(19) -0.05586(15) 0.40912(10) 0.0140(4) Uani 1 1 d . . . C18' C 0.3987(2) -0.11755(16) 0.40309(11) 0.0189(4) Uani 1 1 d . . . H18B H 0.4313 -0.1319 0.3594 0.023 Uiso 1 1 calc R . . C17' C 0.4332(2) -0.15826(17) 0.46225(12) 0.0225(5) Uani 1 1 d . . . H17B H 0.4907 -0.2005 0.4593 0.027 Uiso 1 1 calc R . . C16' C 0.3844(2) -0.13777(17) 0.52550(12) 0.0225(5) Uani 1 1 d . . . H16B H 0.4086 -0.1657 0.5659 0.027 Uiso 1 1 calc R . . C15' C 0.2999(2) -0.07631(17) 0.52988(11) 0.0214(4) Uani 1 1 d . . . H15B H 0.2656 -0.0628 0.5733 0.026 Uiso 1 1 calc R . . C14' C 0.2652(2) -0.03447(16) 0.47118(11) 0.0199(4) Uani 1 1 d . . . H14B H 0.2077 0.0078 0.4738 0.024 Uiso 1 1 calc R . . C27' C 0.1918(2) 0.01435(15) 0.15201(10) 0.0157(4) Uani 1 1 d . . . C26' C -0.0372(2) -0.01467(15) 0.20397(10) 0.0148(4) Uani 1 1 d . . . C26 C -0.1719(2) 0.14562(15) 0.27469(10) 0.0137(4) Uani 1 1 d . . . C27 C -0.0668(2) 0.28986(15) 0.36452(10) 0.0141(4) Uani 1 1 d . . . C19 C 0.23894(19) 0.35297(15) 0.22759(10) 0.0125(4) Uani 1 1 d . . . C20 C 0.3560(2) 0.42779(15) 0.21496(10) 0.0153(4) Uani 1 1 d . . . C21 C 0.4165(2) 0.42988(16) 0.15111(11) 0.0165(4) Uani 1 1 d . . . C22 C 0.3601(2) 0.35817(16) 0.09867(10) 0.0165(4) Uani 1 1 d . . . C23 C 0.2460(2) 0.28116(15) 0.11166(10) 0.0147(4) Uani 1 1 d . . . C24 C 0.18909(19) 0.27626(15) 0.17599(10) 0.0125(4) Uani 1 1 d . . . C19' C 0.31661(19) 0.20361(14) 0.32284(10) 0.0123(4) Uani 1 1 d . . . C24' C 0.19979(19) 0.18420(14) 0.36020(10) 0.0118(4) Uani 1 1 d . . . C23' C 0.20126(19) 0.21495(14) 0.42899(10) 0.0122(4) Uani 1 1 d . . . C22' C 0.31629(19) 0.27891(14) 0.45968(10) 0.0129(4) Uani 1 1 d . . . C21' C 0.42958(19) 0.30720(15) 0.42120(10) 0.0145(4) Uani 1 1 d . . . C20' C 0.43074(19) 0.26779(15) 0.35351(10) 0.0136(4) Uani 1 1 d . . . O1' O 0.31363(13) 0.16255(10) 0.25932(7) 0.0130(3) Uani 1 1 d . . . O2' O 0.08597(13) 0.13372(10) 0.32543(7) 0.0108(3) Uani 1 1 d . . . O1 O 0.17421(13) 0.35098(10) 0.28580(7) 0.0130(3) Uani 1 1 d . . . O2 O 0.08191(13) 0.19892(10) 0.19253(7) 0.0115(3) Uani 1 1 d . . . O4 O -0.10753(16) 0.31607(12) 0.41360(7) 0.0219(3) Uani 1 1 d . . . O3 O -0.27394(14) 0.09008(11) 0.27326(8) 0.0207(3) Uani 1 1 d . . . O4' O 0.22458(17) -0.01831(13) 0.10285(8) 0.0255(4) Uani 1 1 d . . . O3' O -0.13482(15) -0.05774(12) 0.17900(8) 0.0225(3) Uani 1 1 d . . . O5 O 0.00796(14) 0.40600(11) 0.16679(7) 0.0147(3) Uani 1 1 d . . . O6 O -0.12091(14) 0.44670(10) 0.26995(7) 0.0147(3) Uani 1 1 d . . . O7 O -0.23034(13) 0.31627(11) 0.19277(7) 0.0146(3) Uani 1 1 d . . . O5' O 0.06321(13) -0.11562(11) 0.34638(7) 0.0152(3) Uani 1 1 d . . . O6' O 0.21021(14) -0.15318(11) 0.25991(7) 0.0167(3) Uani 1 1 d . . . O7' O 0.28878(14) -0.00771(11) 0.34991(7) 0.0151(3) Uani 1 1 d . . . Cl1 Cl 0.17173(5) 0.19078(4) 0.04778(2) 0.01871(10) Uani 1 1 d . . . Cl2 Cl 0.42832(6) 0.36586(4) 0.01766(3) 0.02455(12) Uani 1 1 d . . . Cl3 Cl 0.56115(5) 0.52298(4) 0.13667(3) 0.02465(12) Uani 1 1 d . . . Cl4 Cl 0.42380(5) 0.51617(4) 0.28069(3) 0.02071(11) Uani 1 1 d . . . Cl4' Cl 0.05886(5) 0.17195(4) 0.47570(2) 0.01509(9) Uani 1 1 d . . . Cl3' Cl 0.31589(5) 0.32082(4) 0.54480(2) 0.01793(10) Uani 1 1 d . . . Cl2' Cl 0.57000(5) 0.39121(4) 0.45663(3) 0.01959(10) Uani 1 1 d . . . Cl1' Cl 0.57175(5) 0.29791(4) 0.30537(2) 0.01771(10) Uani 1 1 d . . . P1 P -0.08766(5) 0.35669(4) 0.22636(2) 0.01115(10) Uani 1 1 d . . . P1' P 0.17473(5) -0.05780(4) 0.29643(3) 0.01206(10) Uani 1 1 d . . . Ru1 Ru -0.006020(15) 0.244957(11) 0.280767(7) 0.00989(4) Uani 1 1 d . . . Ru1' Ru 0.133415(15) 0.065351(11) 0.233804(7) 0.01045(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 C1 0.0189(10) 0.0161(10) 0.0128(9) 0.0020(7) -0.0009(8) 0.0048(8) C2 0.0163(10) 0.0203(10) 0.0174(10) 0.0012(8) 0.0004(8) 0.0040(8) C3 0.0205(11) 0.0252(11) 0.0212(11) 0.0065(9) 0.0024(9) -0.0003(9) C4 0.0312(13) 0.0230(11) 0.0250(11) 0.0123(9) 0.0002(10) 0.0065(10) C5 0.0313(13) 0.0307(13) 0.0299(12) 0.0120(10) 0.0051(10) 0.0182(11) C6 0.0217(11) 0.0301(12) 0.0241(11) 0.0109(9) 0.0058(9) 0.0113(10) C7 0.0174(10) 0.0082(9) 0.0147(9) -0.0017(7) -0.0013(7) 0.0035(8) C8 0.0201(11) 0.0151(10) 0.0172(10) -0.0010(8) 0.0028(8) 0.0039(8) C9 0.0160(11) 0.0213(11) 0.0265(11) -0.0048(9) 0.0016(9) -0.0007(9) C10 0.0242(12) 0.0212(11) 0.0226(11) -0.0077(9) -0.0029(9) 0.0017(9) C11 0.0262(12) 0.0216(11) 0.0179(10) -0.0051(8) 0.0030(9) 0.0069(9) C12 0.0169(10) 0.0159(10) 0.0206(10) 0.0000(8) 0.0033(8) 0.0044(8) C13 0.0150(10) 0.0134(9) 0.0116(9) -0.0001(7) -0.0012(7) 0.0018(8) C18 0.0178(10) 0.0216(11) 0.0210(10) -0.0039(8) -0.0022(8) 0.0079(9) C17 0.0163(11) 0.0272(12) 0.0273(12) -0.0061(9) -0.0087(9) 0.0049(9) C16 0.0224(11) 0.0226(11) 0.0177(10) -0.0052(8) -0.0023(8) 0.0010(9) C15 0.0206(11) 0.0198(10) 0.0174(10) -0.0039(8) 0.0014(8) 0.0057(9) C14 0.0146(10) 0.0207(10) 0.0154(9) -0.0004(8) -0.0010(8) 0.0045(8) C1' 0.0123(9) 0.0162(10) 0.0140(9) 0.0041(7) -0.0003(7) 0.0016(8) C6' 0.0158(10) 0.0169(10) 0.0196(10) 0.0014(8) 0.0031(8) 0.0022(8) C5' 0.0143(10) 0.0250(11) 0.0297(12) 0.0105(9) 0.0033(9) 0.0062(9) C4' 0.0152(11) 0.0296(12) 0.0269(12) 0.0100(10) -0.0039(9) -0.0032(9) C3' 0.0288(13) 0.0206(11) 0.0237(11) -0.0011(9) -0.0045(9) -0.0043(10) C2' 0.0240(11) 0.0158(10) 0.0219(10) 0.0015(8) 0.0013(9) 0.0045(9) C7' 0.0168(10) 0.0188(10) 0.0159(9) 0.0007(8) 0.0002(8) 0.0087(8) C12' 0.0253(12) 0.0188(11) 0.0237(11) -0.0011(9) 0.0007(9) 0.0079(9) C11' 0.0352(14) 0.0300(13) 0.0258(12) -0.0083(10) 0.0022(10) 0.0176(11) C10' 0.0229(12) 0.0450(15) 0.0191(11) -0.0032(10) 0.0021(9) 0.0175(11) C9' 0.0172(11) 0.0323(12) 0.0178(10) 0.0007(9) -0.0013(8) 0.0065(9) C8' 0.0191(11) 0.0219(11) 0.0176(10) -0.0022(8) -0.0016(8) 0.0078(9) C13' 0.0126(9) 0.0110(9) 0.0164(9) 0.0023(7) -0.0040(7) -0.0004(7) C18' 0.0146(10) 0.0207(11) 0.0221(10) 0.0028(8) 0.0010(8) 0.0058(8) C17' 0.0174(11) 0.0232(11) 0.0294(12) 0.0061(9) -0.0010(9) 0.0092(9) C16' 0.0209(11) 0.0217(11) 0.0235(11) 0.0071(9) -0.0063(9) 0.0031(9) C15' 0.0262(12) 0.0209(11) 0.0164(10) -0.0006(8) -0.0013(8) 0.0057(9) C14' 0.0219(11) 0.0187(10) 0.0212(10) -0.0007(8) -0.0020(8) 0.0091(9) C27' 0.0174(10) 0.0156(10) 0.0149(9) 0.0018(8) -0.0008(8) 0.0059(8) C26' 0.0195(10) 0.0137(9) 0.0124(9) 0.0015(7) 0.0017(8) 0.0062(8) C26 0.0183(10) 0.0130(9) 0.0114(9) 0.0005(7) 0.0009(7) 0.0071(8) C27 0.0156(10) 0.0117(9) 0.0156(9) 0.0026(7) -0.0013(7) 0.0044(8) C19 0.0127(9) 0.0132(9) 0.0133(9) 0.0040(7) 0.0005(7) 0.0056(8) C20 0.0147(10) 0.0116(9) 0.0189(10) 0.0018(7) -0.0022(8) 0.0025(8) C21 0.0119(9) 0.0157(10) 0.0217(10) 0.0078(8) 0.0015(8) 0.0024(8) C22 0.0165(10) 0.0199(10) 0.0155(9) 0.0073(8) 0.0062(8) 0.0083(8) C23 0.0155(10) 0.0151(9) 0.0145(9) 0.0024(7) -0.0005(7) 0.0057(8) C24 0.0111(9) 0.0128(9) 0.0146(9) 0.0032(7) 0.0003(7) 0.0048(7) C19' 0.0150(9) 0.0105(9) 0.0125(9) 0.0021(7) 0.0010(7) 0.0055(7) C24' 0.0117(9) 0.0095(9) 0.0146(9) 0.0006(7) -0.0009(7) 0.0034(7) C23' 0.0124(9) 0.0119(9) 0.0131(9) 0.0021(7) 0.0029(7) 0.0043(7) C22' 0.0170(10) 0.0119(9) 0.0108(9) -0.0006(7) -0.0015(7) 0.0061(8) C21' 0.0126(9) 0.0119(9) 0.0180(10) -0.0004(7) -0.0041(7) 0.0021(8) C20' 0.0112(9) 0.0136(9) 0.0161(9) 0.0034(7) 0.0027(7) 0.0033(8) O1' 0.0131(7) 0.0144(7) 0.0109(6) -0.0015(5) 0.0011(5) 0.0029(5) O2' 0.0105(6) 0.0108(6) 0.0107(6) -0.0016(5) -0.0013(5) 0.0026(5) O1 0.0115(7) 0.0129(7) 0.0132(6) 0.0000(5) -0.0003(5) 0.0013(5) O2 0.0115(7) 0.0120(6) 0.0109(6) 0.0008(5) 0.0014(5) 0.0030(5) O4 0.0311(9) 0.0227(8) 0.0156(7) 0.0010(6) 0.0042(6) 0.0135(7) O3 0.0150(8) 0.0181(7) 0.0264(8) 0.0012(6) 0.0002(6) 0.0006(6) O4' 0.0367(10) 0.0308(9) 0.0147(7) -0.0023(6) 0.0027(7) 0.0193(8) O3' 0.0194(8) 0.0239(8) 0.0215(8) -0.0002(6) -0.0051(6) 0.0020(7) O5 0.0146(7) 0.0160(7) 0.0147(7) 0.0041(5) 0.0039(5) 0.0061(6) O6 0.0148(7) 0.0146(7) 0.0151(7) -0.0030(5) -0.0003(5) 0.0052(6) O7 0.0114(7) 0.0190(7) 0.0132(6) -0.0036(5) -0.0010(5) 0.0047(6) O5' 0.0121(7) 0.0177(7) 0.0149(7) 0.0027(6) 0.0002(5) 0.0025(6) O6' 0.0165(7) 0.0126(7) 0.0212(7) -0.0012(6) 0.0040(6) 0.0044(6) O7' 0.0141(7) 0.0144(7) 0.0164(7) 0.0016(5) -0.0034(5) 0.0033(6) Cl1 0.0234(3) 0.0204(2) 0.0122(2) -0.00046(18) 0.00194(18) 0.0062(2) Cl2 0.0259(3) 0.0284(3) 0.0186(2) 0.0077(2) 0.0104(2) 0.0054(2) Cl3 0.0156(2) 0.0256(3) 0.0284(3) 0.0089(2) 0.0045(2) -0.0023(2) Cl4 0.0167(2) 0.0164(2) 0.0251(3) -0.00204(19) -0.00132(19) -0.00136(19) Cl4' 0.0142(2) 0.0179(2) 0.0125(2) 0.00048(17) 0.00321(17) 0.00324(18) Cl3' 0.0194(2) 0.0211(2) 0.0121(2) -0.00476(18) -0.00098(18) 0.0046(2) Cl2' 0.0156(2) 0.0188(2) 0.0201(2) -0.00305(19) -0.00279(18) -0.00151(19) Cl1' 0.0115(2) 0.0226(2) 0.0174(2) 0.00117(19) 0.00271(17) 0.00212(19) P1 0.0113(2) 0.0117(2) 0.0104(2) -0.00031(18) 0.00054(17) 0.00332(19) P1' 0.0117(2) 0.0114(2) 0.0134(2) -0.00015(18) 0.00040(18) 0.00382(19) Ru1 0.00992(8) 0.01006(7) 0.00952(7) -0.00004(5) 0.00066(5) 0.00258(6) Ru1' 0.01151(8) 0.01028(7) 0.00948(7) -0.00079(5) 0.00022(5) 0.00309(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.379(3) . ? C1 C6 1.381(3) . ? C1 O5 1.415(2) . ? C2 C3 1.390(3) . ? C3 C4 1.378(3) . ? C4 C5 1.382(3) . ? C5 C6 1.390(3) . ? C7 C8 1.379(3) . ? C7 C12 1.384(3) . ? C7 O6 1.418(2) . ? C8 C9 1.392(3) . ? C9 C10 1.386(3) . ? C10 C11 1.387(3) . ? C11 C12 1.387(3) . ? C13 C18 1.380(3) . ? C13 C14 1.384(3) . ? C13 O7 1.405(2) . ? C18 C17 1.389(3) . ? C17 C16 1.384(3) . ? C16 C15 1.382(3) . ? C15 C14 1.395(3) . ? C1' C2' 1.377(3) . ? C1' C6' 1.378(3) . ? C1' O5' 1.410(2) . ? C6' C5' 1.388(3) . ? C5' C4' 1.381(3) . ? C4' C3' 1.385(4) . ? C3' C2' 1.391(3) . ? C7' C8' 1.381(3) . ? C7' C12' 1.386(3) . ? C7' O6' 1.406(2) . ? C12' C11' 1.385(3) . ? C11' C10' 1.382(4) . ? C10' C9' 1.375(3) . ? C9' C8' 1.396(3) . ? C13' C18' 1.375(3) . ? C13' C14' 1.377(3) . ? C13' O7' 1.415(2) . ? C18' C17' 1.387(3) . ? C17' C16' 1.383(3) . ? C16' C15' 1.389(3) . ? C15' C14' 1.388(3) . ? C27' O4' 1.133(3) . ? C27' Ru1' 1.884(2) . ? C26' O3' 1.136(2) . ? C26' Ru1' 1.910(2) . ? C26 O3 1.135(2) . ? C26 Ru1 1.898(2) . ? C27 O4 1.133(2) . ? C27 Ru1 1.893(2) . ? C19 O1 1.322(2) . ? C19 C20 1.399(3) . ? C19 C24 1.407(3) . ? C20 C21 1.395(3) . ? C20 Cl4 1.727(2) . ? C21 C22 1.393(3) . ? C21 Cl3 1.728(2) . ? C22 C23 1.394(3) . ? C22 Cl2 1.728(2) . ? C23 C24 1.385(3) . ? C23 Cl1 1.734(2) . ? C24 O2 1.366(2) . ? C19' O1' 1.330(2) . ? C19' C20' 1.397(3) . ? C19' C24' 1.404(3) . ? C24' O2' 1.373(2) . ? C24' C23' 1.383(3) . ? C23' C22' 1.403(3) . ? C23' Cl4' 1.734(2) . ? C22' C21' 1.387(3) . ? C22' Cl3' 1.7275(19) . ? C21' C20' 1.401(3) . ? C21' Cl2' 1.728(2) . ? C20' Cl1' 1.726(2) . ? O1' Ru1' 2.0467(15) . ? O2' Ru1' 2.1025(14) . ? O2' Ru1 2.2208(14) . ? O1 Ru1 2.0496(15) . ? O2 Ru1 2.1096(14) . ? O2 Ru1' 2.2182(14) . ? O5 P1 1.5829(15) . ? O6 P1 1.5823(15) . ? O7 P1 1.5899(15) . ? O5' P1' 1.5836(16) . ? O6' P1' 1.5917(15) . ? O7' P1' 1.5775(15) . ? P1 Ru1 2.2464(8) . ? P1' Ru1' 2.2483(8) . ? 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 C2 C1 C6 122.4(2) . . ? C2 C1 O5 114.93(18) . . ? C6 C1 O5 122.67(19) . . ? C1 C2 C3 118.7(2) . . ? C4 C3 C2 120.0(2) . . ? C3 C4 C5 120.3(2) . . ? C4 C5 C6 120.7(2) . . ? C1 C6 C5 117.9(2) . . ? C8 C7 C12 122.89(19) . . ? C8 C7 O6 121.96(17) . . ? C12 C7 O6 115.09(18) . . ? C7 C8 C9 118.02(19) . . ? C10 C9 C8 120.5(2) . . ? C9 C10 C11 120.0(2) . . ? C10 C11 C12 120.5(2) . . ? C7 C12 C11 118.1(2) . . ? C18 C13 C14 122.36(19) . . ? C18 C13 O7 114.72(18) . . ? C14 C13 O7 122.92(18) . . ? C13 C18 C17 118.3(2) . . ? C16 C17 C18 120.7(2) . . ? C15 C16 C17 119.9(2) . . ? C16 C15 C14 120.6(2) . . ? C13 C14 C15 118.08(19) . . ? C2' C1' C6' 122.8(2) . . ? C2' C1' O5' 119.60(19) . . ? C6' C1' O5' 117.56(18) . . ? C1' C6' C5' 118.2(2) . . ? C4' C5' C6' 120.5(2) . . ? C5' C4' C3' 120.0(2) . . ? C4' C3' C2' 120.4(2) . . ? C1' C2' C3' 118.0(2) . . ? C8' C7' C12' 121.7(2) . . ? C8' C7' O6' 123.76(18) . . ? C12' C7' O6' 114.52(19) . . ? C11' C12' C7' 118.6(2) . . ? C10' C11' C12' 120.7(2) . . ? C9' C10' C11' 119.8(2) . . ? C10' C9' C8' 120.7(2) . . ? C7' C8' C9' 118.4(2) . . ? C18' C13' C14' 122.66(19) . . ? C18' C13' O7' 118.71(18) . . ? C14' C13' O7' 118.53(18) . . ? C13' C18' C17' 118.4(2) . . ? C16' C17' C18' 120.5(2) . . ? C17' C16' C15' 119.8(2) . . ? C14' C15' C16' 120.4(2) . . ? C13' C14' C15' 118.3(2) . . ? O4' C27' Ru1' 178.4(2) . . ? O3' C26' Ru1' 172.11(18) . . ? O3 C26 Ru1 176.02(18) . . ? O4 C27 Ru1 177.54(18) . . ? O1 C19 C20 122.89(18) . . ? O1 C19 C24 118.92(17) . . ? C20 C19 C24 118.18(18) . . ? C21 C20 C19 120.58(19) . . ? C21 C20 Cl4 121.24(16) . . ? C19 C20 Cl4 118.18(16) . . ? C22 C21 C20 120.38(18) . . ? C22 C21 Cl3 119.83(16) . . ? C20 C21 Cl3 119.79(16) . . ? C21 C22 C23 119.34(18) . . ? C21 C22 Cl2 120.54(16) . . ? C23 C22 Cl2 120.10(16) . . ? C24 C23 C22 120.30(19) . . ? C24 C23 Cl1 118.76(16) . . ? C22 C23 Cl1 120.94(16) . . ? O2 C24 C23 122.53(18) . . ? O2 C24 C19 116.62(17) . . ? C23 C24 C19 120.85(18) . . ? O1' C19' C20' 122.73(18) . . ? O1' C19' C24' 118.94(17) . . ? C20' C19' C24' 118.31(17) . . ? O2' C24' C23' 122.24(17) . . ? O2' C24' C19' 117.08(16) . . ? C23' C24' C19' 120.68(18) . . ? C24' C23' C22' 120.12(18) . . ? C24' C23' Cl4' 118.47(15) . . ? C22' C23' Cl4' 121.41(15) . . ? C21' C22' C23' 119.36(17) . . ? C21' C22' Cl3' 120.74(15) . . ? C23' C22' Cl3' 119.89(15) . . ? C22' C21' C20' 120.19(18) . . ? C22' C21' Cl2' 120.07(15) . . ? C20' C21' Cl2' 119.74(16) . . ? C19' C20' C21' 120.59(18) . . ? C19' C20' Cl1' 118.12(15) . . ? C21' C20' Cl1' 121.29(15) . . ? C19' O1' Ru1' 111.99(12) . . ? C24' O2' Ru1' 108.91(11) . . ? C24' O2' Ru1 110.46(11) . . ? Ru1' O2' Ru1 99.31(6) . . ? C19 O1 Ru1 112.18(12) . . ? C24 O2 Ru1 109.20(11) . . ? C24 O2 Ru1' 113.09(11) . . ? Ru1 O2 Ru1' 99.18(6) . . ? C1 O5 P1 129.33(13) . . ? C7 O6 P1 125.42(13) . . ? C13 O7 P1 126.72(13) . . ? C1' O5' P1' 123.35(12) . . ? C7' O6' P1' 126.81(13) . . ? C13' O7' P1' 124.39(12) . . ? O6 P1 O5 107.82(8) . . ? O6 P1 O7 93.93(8) . . ? O5 P1 O7 106.72(8) . . ? O6 P1 Ru1 119.04(6) . . ? O5 P1 Ru1 109.55(6) . . ? O7 P1 Ru1 118.28(6) . . ? O7' P1' O5' 100.75(8) . . ? O7' P1' O6' 106.72(8) . . ? O5' P1' O6' 99.94(8) . . ? O7' P1' Ru1' 109.26(6) . . ? O5' P1' Ru1' 117.14(6) . . ? O6' P1' Ru1' 120.80(6) . . ? C27 Ru1 C26 85.64(9) . . ? C27 Ru1 O1 95.39(8) . . ? C26 Ru1 O1 178.96(7) . . ? C27 Ru1 O2 173.82(7) . . ? C26 Ru1 O2 99.40(7) . . ? O1 Ru1 O2 79.56(6) . . ? C27 Ru1 O2' 97.01(7) . . ? C26 Ru1 O2' 91.53(7) . . ? O1 Ru1 O2' 88.22(6) . . ? O2 Ru1 O2' 79.36(5) . . ? C27 Ru1 P1 88.32(6) . . ? C26 Ru1 P1 90.45(6) . . ? O1 Ru1 P1 89.70(5) . . ? O2 Ru1 P1 95.18(4) . . ? O2' Ru1 P1 174.44(4) . . ? C27' Ru1' C26' 85.25(9) . . ? C27' Ru1' O1' 94.04(8) . . ? C26' Ru1' O1' 174.08(7) . . ? C27' Ru1' O2' 174.32(7) . . ? C26' Ru1' O2' 100.15(7) . . ? O1' Ru1' O2' 80.41(6) . . ? C27' Ru1' O2 99.09(7) . . ? C26' Ru1' O2 86.81(7) . . ? O1' Ru1' O2 87.50(6) . . ? O2' Ru1' O2 79.57(5) . . ? C27' Ru1' P1' 92.58(7) . . ? C26' Ru1' P1' 94.98(7) . . ? O1' Ru1' P1' 90.92(5) . . ? O2' Ru1' P1' 88.74(4) . . ? O2 Ru1' P1' 168.31(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 1.0(3) . . . . ? O5 C1 C2 C3 179.75(18) . . . . ? C1 C2 C3 C4 0.1(3) . . . . ? C2 C3 C4 C5 -0.6(4) . . . . ? C3 C4 C5 C6 0.1(4) . . . . ? C2 C1 C6 C5 -1.5(3) . . . . ? O5 C1 C6 C5 179.9(2) . . . . ? C4 C5 C6 C1 1.0(4) . . . . ? C12 C7 C8 C9 0.3(3) . . . . ? O6 C7 C8 C9 177.35(19) . . . . ? C7 C8 C9 C10 0.1(3) . . . . ? C8 C9 C10 C11 -0.1(4) . . . . ? C9 C10 C11 C12 -0.2(4) . . . . ? C8 C7 C12 C11 -0.6(3) . . . . ? O6 C7 C12 C11 -177.89(18) . . . . ? C10 C11 C12 C7 0.6(3) . . . . ? C14 C13 C18 C17 -3.0(3) . . . . ? O7 C13 C18 C17 176.57(19) . . . . ? C13 C18 C17 C16 1.5(3) . . . . ? C18 C17 C16 C15 0.8(4) . . . . ? C17 C16 C15 C14 -1.7(3) . . . . ? C18 C13 C14 C15 2.1(3) . . . . ? O7 C13 C14 C15 -177.40(18) . . . . ? C16 C15 C14 C13 0.3(3) . . . . ? C2' C1' C6' C5' -2.0(3) . . . . ? O5' C1' C6' C5' -179.17(18) . . . . ? C1' C6' C5' C4' 0.8(3) . . . . ? C6' C5' C4' C3' 0.8(3) . . . . ? C5' C4' C3' C2' -1.3(3) . . . . ? C6' C1' C2' C3' 1.5(3) . . . . ? O5' C1' C2' C3' 178.62(19) . . . . ? C4' C3' C2' C1' 0.2(3) . . . . ? C8' C7' C12' C11' 0.0(3) . . . . ? O6' C7' C12' C11' -179.2(2) . . . . ? C7' C12' C11' C10' -0.4(4) . . . . ? C12' C11' C10' C9' 0.2(4) . . . . ? C11' C10' C9' C8' 0.6(4) . . . . ? C12' C7' C8' C9' 0.7(3) . . . . ? O6' C7' C8' C9' 179.87(19) . . . . ? C10' C9' C8' C7' -1.0(3) . . . . ? C14' C13' C18' C17' -1.1(3) . . . . ? O7' C13' C18' C17' 175.20(18) . . . . ? C13' C18' C17' C16' 0.6(3) . . . . ? C18' C17' C16' C15' 0.2(3) . . . . ? C17' C16' C15' C14' -0.7(3) . . . . ? C18' C13' C14' C15' 0.7(3) . . . . ? O7' C13' C14' C15' -175.61(18) . . . . ? C16' C15' C14' C13' 0.2(3) . . . . ? O1 C19 C20 C21 -176.27(18) . . . . ? C24 C19 C20 C21 4.3(3) . . . . ? O1 C19 C20 Cl4 4.3(3) . . . . ? C24 C19 C20 Cl4 -175.15(14) . . . . ? C19 C20 C21 C22 0.9(3) . . . . ? Cl4 C20 C21 C22 -179.76(16) . . . . ? C19 C20 C21 Cl3 -179.97(15) . . . . ? Cl4 C20 C21 Cl3 -0.6(3) . . . . ? C20 C21 C22 C23 -3.2(3) . . . . ? Cl3 C21 C22 C23 177.66(16) . . . . ? C20 C21 C22 Cl2 175.44(16) . . . . ? Cl3 C21 C22 Cl2 -3.7(2) . . . . ? C21 C22 C23 C24 0.3(3) . . . . ? Cl2 C22 C23 C24 -178.36(15) . . . . ? C21 C22 C23 Cl1 179.57(16) . . . . ? Cl2 C22 C23 Cl1 1.0(3) . . . . ? C22 C23 C24 O2 -176.02(18) . . . . ? Cl1 C23 C24 O2 4.6(3) . . . . ? C22 C23 C24 C19 5.0(3) . . . . ? Cl1 C23 C24 C19 -174.33(15) . . . . ? O1 C19 C24 O2 -5.7(3) . . . . ? C20 C19 C24 O2 173.77(17) . . . . ? O1 C19 C24 C23 173.31(18) . . . . ? C20 C19 C24 C23 -7.2(3) . . . . ? O1' C19' C24' O2' -7.7(3) . . . . ? C20' C19' C24' O2' 170.59(17) . . . . ? O1' C19' C24' C23' 172.16(17) . . . . ? C20' C19' C24' C23' -9.5(3) . . . . ? O2' C24' C23' C22' -170.78(17) . . . . ? C19' C24' C23' C22' 9.4(3) . . . . ? O2' C24' C23' Cl4' 9.6(3) . . . . ? C19' C24' C23' Cl4' -170.20(15) . . . . ? C24' C23' C22' C21' -2.8(3) . . . . ? Cl4' C23' C22' C21' 176.78(15) . . . . ? C24' C23' C22' Cl3' 177.66(15) . . . . ? Cl4' C23' C22' Cl3' -2.8(2) . . . . ? C23' C22' C21' C20' -3.4(3) . . . . ? Cl3' C22' C21' C20' 176.16(15) . . . . ? C23' C22' C21' Cl2' 176.65(15) . . . . ? Cl3' C22' C21' Cl2' -3.8(2) . . . . ? O1' C19' C20' C21' -178.46(18) . . . . ? C24' C19' C20' C21' 3.3(3) . . . . ? O1' C19' C20' Cl1' 2.3(3) . . . . ? C24' C19' C20' Cl1' -175.97(15) . . . . ? C22' C21' C20' C19' 3.1(3) . . . . ? Cl2' C21' C20' C19' -176.96(15) . . . . ? C22' C21' C20' Cl1' -177.65(15) . . . . ? Cl2' C21' C20' Cl1' 2.3(2) . . . . ? C20' C19' O1' Ru1' 176.18(15) . . . . ? C24' C19' O1' Ru1' -5.6(2) . . . . ? C23' C24' O2' Ru1' -163.74(15) . . . . ? C19' C24' O2' Ru1' 16.12(19) . . . . ? C23' C24' O2' Ru1 88.18(19) . . . . ? C19' C24' O2' Ru1 -91.96(17) . . . . ? C20 C19 O1 Ru1 171.18(15) . . . . ? C24 C19 O1 Ru1 -9.3(2) . . . . ? C23 C24 O2 Ru1 -162.09(16) . . . . ? C19 C24 O2 Ru1 16.92(19) . . . . ? C23 C24 O2 Ru1' 88.52(19) . . . . ? C19 C24 O2 Ru1' -92.47(17) . . . . ? C2 C1 O5 P1 169.85(14) . . . . ? C6 C1 O5 P1 -11.4(3) . . . . ? C8 C7 O6 P1 43.1(3) . . . . ? C12 C7 O6 P1 -139.64(16) . . . . ? C18 C13 O7 P1 179.93(15) . . . . ? C14 C13 O7 P1 -0.5(3) . . . . ? C2' C1' O5' P1' 81.1(2) . . . . ? C6' C1' O5' P1' -101.64(19) . . . . ? C8' C7' O6' P1' 13.8(3) . . . . ? C12' C7' O6' P1' -166.97(15) . . . . ? C18' C13' O7' P1' 87.6(2) . . . . ? C14' C13' O7' P1' -96.0(2) . . . . ? C7 O6 P1 O5 -76.14(16) . . . . ? C7 O6 P1 O7 174.90(15) . . . . ? C7 O6 P1 Ru1 49.35(17) . . . . ? C1 O5 P1 O6 -38.30(18) . . . . ? C1 O5 P1 O7 61.58(17) . . . . ? C1 O5 P1 Ru1 -169.25(14) . . . . ? C13 O7 P1 O6 169.28(16) . . . . ? C13 O7 P1 O5 59.35(17) . . . . ? C13 O7 P1 Ru1 -64.60(16) . . . . ? C13' O7' P1' O5' 38.05(17) . . . . ? C13' O7' P1' O6' -65.86(17) . . . . ? C13' O7' P1' Ru1' 161.97(14) . . . . ? C1' O5' P1' O7' 164.89(15) . . . . ? C1' O5' P1' O6' -85.81(16) . . . . ? C1' O5' P1' Ru1' 46.56(16) . . . . ? C7' O6' P1' O7' -64.57(17) . . . . ? C7' O6' P1' O5' -169.07(16) . . . . ? C7' O6' P1' Ru1' 60.87(17) . . . . ? O4 C27 Ru1 C26 -38(4) . . . . ? O4 C27 Ru1 O1 142(4) . . . . ? O4 C27 Ru1 O2 178(100) . . . . ? O4 C27 Ru1 O2' -129(4) . . . . ? O4 C27 Ru1 P1 53(4) . . . . ? O3 C26 Ru1 C27 27(3) . . . . ? O3 C26 Ru1 O1 -160(3) . . . . ? O3 C26 Ru1 O2 -156(3) . . . . ? O3 C26 Ru1 O2' 124(3) . . . . ? O3 C26 Ru1 P1 -61(3) . . . . ? C19 O1 Ru1 C27 -169.59(13) . . . . ? C19 O1 Ru1 C26 17(4) . . . . ? C19 O1 Ru1 O2 14.02(12) . . . . ? C19 O1 Ru1 O2' 93.53(13) . . . . ? C19 O1 Ru1 P1 -81.31(12) . . . . ? C24 O2 Ru1 C27 -52.1(7) . . . . ? Ru1' O2 Ru1 C27 66.4(6) . . . . ? C24 O2 Ru1 C26 163.57(12) . . . . ? Ru1' O2 Ru1 C26 -77.95(8) . . . . ? C24 O2 Ru1 O1 -16.49(11) . . . . ? Ru1' O2 Ru1 O1 101.99(6) . . . . ? C24 O2 Ru1 O2' -106.63(12) . . . . ? Ru1' O2 Ru1 O2' 11.85(5) . . . . ? C24 O2 Ru1 P1 72.25(11) . . . . ? Ru1' O2 Ru1 P1 -169.27(4) . . . . ? C24' O2' Ru1 C27 -73.14(13) . . . . ? Ru1' O2' Ru1 C27 172.56(7) . . . . ? C24' O2' Ru1 C26 -158.93(12) . . . . ? Ru1' O2' Ru1 C26 86.76(8) . . . . ? C24' O2' Ru1 O1 22.08(12) . . . . ? Ru1' O2' Ru1 O1 -92.23(6) . . . . ? C24' O2' Ru1 O2 101.79(12) . . . . ? Ru1' O2' Ru1 O2 -12.52(5) . . . . ? C24' O2' Ru1 P1 90.2(4) . . . . ? Ru1' O2' Ru1 P1 -24.1(4) . . . . ? O6 P1 Ru1 C27 17.53(9) . . . . ? O5 P1 Ru1 C27 142.18(9) . . . . ? O7 P1 Ru1 C27 -95.29(9) . . . . ? O6 P1 Ru1 C26 103.15(9) . . . . ? O5 P1 Ru1 C26 -132.19(8) . . . . ? O7 P1 Ru1 C26 -9.67(8) . . . . ? O6 P1 Ru1 O1 -77.88(8) . . . . ? O5 P1 Ru1 O1 46.78(7) . . . . ? O7 P1 Ru1 O1 169.31(7) . . . . ? O6 P1 Ru1 O2 -157.37(7) . . . . ? O5 P1 Ru1 O2 -32.71(7) . . . . ? O7 P1 Ru1 O2 89.82(8) . . . . ? O6 P1 Ru1 O2' -145.9(4) . . . . ? O5 P1 Ru1 O2' -21.3(4) . . . . ? O7 P1 Ru1 O2' 101.2(4) . . . . ? O4' C27' Ru1' C26' -28(7) . . . . ? O4' C27' Ru1' O1' 158(7) . . . . ? O4' C27' Ru1' O2' 170(6) . . . . ? O4' C27' Ru1' O2 -114(7) . . . . ? O4' C27' Ru1' P1' 67(7) . . . . ? O3' C26' Ru1' C27' -45.6(13) . . . . ? O3' C26' Ru1' O1' 37.7(18) . . . . ? O3' C26' Ru1' O2' 132.6(13) . . . . ? O3' C26' Ru1' O2 53.8(13) . . . . ? O3' C26' Ru1' P1' -137.8(13) . . . . ? C19' O1' Ru1' C27' -170.26(13) . . . . ? C19' O1' Ru1' C26' 106.9(7) . . . . ? C19' O1' Ru1' O2' 10.95(12) . . . . ? C19' O1' Ru1' O2 90.80(13) . . . . ? C19' O1' Ru1' P1' -77.61(12) . . . . ? C24' O2' Ru1' C27' -26.7(8) . . . . ? Ru1 O2' Ru1' C27' 88.8(7) . . . . ? C24' O2' Ru1' C26' 171.58(12) . . . . ? Ru1 O2' Ru1' C26' -72.92(8) . . . . ? C24' O2' Ru1' O1' -14.41(11) . . . . ? Ru1 O2' Ru1' O1' 101.09(6) . . . . ? C24' O2' Ru1' O2 -103.62(12) . . . . ? Ru1 O2' Ru1' O2 11.89(5) . . . . ? C24' O2' Ru1' P1' 76.74(11) . . . . ? Ru1 O2' Ru1' P1' -167.76(4) . . . . ? C24 O2 Ru1' C27' -71.39(14) . . . . ? Ru1 O2 Ru1' C27' 173.08(7) . . . . ? C24 O2 Ru1' C26' -156.06(13) . . . . ? Ru1 O2 Ru1' C26' 88.42(8) . . . . ? C24 O2 Ru1' O1' 22.30(12) . . . . ? Ru1 O2 Ru1' O1' -93.22(6) . . . . ? C24 O2 Ru1' O2' 103.01(12) . . . . ? Ru1 O2 Ru1' O2' -12.52(5) . . . . ? C24 O2 Ru1' P1' 104.8(2) . . . . ? Ru1 O2 Ru1' P1' -10.8(2) . . . . ? O7' P1' Ru1' C27' 113.89(9) . . . . ? O5' P1' Ru1' C27' -132.46(9) . . . . ? O6' P1' Ru1' C27' -10.37(9) . . . . ? O7' P1' Ru1' C26' -160.66(8) . . . . ? O5' P1' Ru1' C26' -47.01(9) . . . . ? O6' P1' Ru1' C26' 75.08(9) . . . . ? O7' P1' Ru1' O1' 19.81(7) . . . . ? O5' P1' Ru1' O1' 133.45(7) . . . . ? O6' P1' Ru1' O1' -104.46(8) . . . . ? O7' P1' Ru1' O2' -60.58(7) . . . . ? O5' P1' Ru1' O2' 53.07(8) . . . . ? O6' P1' Ru1' O2' 175.16(8) . . . . ? O7' P1' Ru1' O2 -62.3(2) . . . . ? O5' P1' Ru1' O2 51.3(2) . . . . ? O6' P1' Ru1' O2 173.43(18) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.529 _refine_diff_density_min -0.328 _refine_diff_density_rms 0.074 #===END data_[NEt4][1].0.5CH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 633572' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35.5 H36 Cl5 N2 O4 P1 Ru1' _chemical_formula_weight 863.95 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.9435(6) _cell_length_b 15.6637(7) _cell_length_c 18.5668(8) _cell_angle_alpha 95.5420(10) _cell_angle_beta 110.3130(10) _cell_angle_gamma 94.3990(10) _cell_volume 3758.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 7914 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 27.2 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.527 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1756 _exptl_absorpt_coefficient_mu 0.856 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.789 _exptl_absorpt_correction_T_max 0.960 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 40476 _diffrn_reflns_av_R_equivalents 0.0557 _diffrn_reflns_av_sigmaI/netI 0.0900 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.18 _diffrn_reflns_theta_max 27.53 _reflns_number_total 17132 _reflns_number_gt 10166 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17132 _refine_ls_number_parameters 968 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1032 _refine_ls_R_factor_gt 0.0438 _refine_ls_wR_factor_ref 0.0991 _refine_ls_wR_factor_gt 0.0820 _refine_ls_goodness_of_fit_ref 0.975 _refine_ls_restrained_S_all 0.975 _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 C1 C 0.1477(3) 0.6645(2) 0.2081(2) 0.0298(8) Uani 1 1 d . . . C2 C 0.0952(3) 0.7199(2) 0.2408(2) 0.0422(10) Uani 1 1 d . . . H2A H 0.1281 0.7750 0.2676 0.051 Uiso 1 1 calc R . . C3 C -0.0062(3) 0.6935(3) 0.2338(3) 0.0578(13) Uani 1 1 d . . . H3A H -0.0424 0.7309 0.2555 0.069 Uiso 1 1 calc R . . C4 C -0.0535(3) 0.6132(3) 0.1953(3) 0.0619(14) Uani 1 1 d . . . H4A H -0.1222 0.5954 0.1909 0.074 Uiso 1 1 calc R . . C5 C -0.0021(3) 0.5588(3) 0.1632(2) 0.0508(11) Uani 1 1 d . . . H5A H -0.0355 0.5038 0.1362 0.061 Uiso 1 1 calc R . . C6 C 0.0982(3) 0.5842(2) 0.1703(2) 0.0386(9) Uani 1 1 d . . . H6A H 0.1338 0.5458 0.1489 0.046 Uiso 1 1 calc R . . C7 C 0.3557(3) 0.6720(2) 0.31516(19) 0.0296(8) Uani 1 1 d . . . C8 C 0.3101(3) 0.6269(2) 0.3581(2) 0.0367(9) Uani 1 1 d . . . H8A H 0.2376 0.6118 0.3393 0.044 Uiso 1 1 calc R . . C9 C 0.3713(3) 0.6039(2) 0.4288(2) 0.0458(11) Uani 1 1 d . . . H9A H 0.3400 0.5737 0.4585 0.055 Uiso 1 1 calc R . . C10 C 0.4763(4) 0.6244(2) 0.4562(2) 0.0502(12) Uani 1 1 d . . . H10A H 0.5176 0.6076 0.5040 0.060 Uiso 1 1 calc R . . C11 C 0.5211(3) 0.6695(2) 0.4137(2) 0.0467(11) Uani 1 1 d . . . H11A H 0.5937 0.6835 0.4324 0.056 Uiso 1 1 calc R . . C12 C 0.4620(3) 0.6948(2) 0.3443(2) 0.0370(9) Uani 1 1 d . . . H12A H 0.4937 0.7277 0.3165 0.044 Uiso 1 1 calc R . . C13 C 0.3092(3) 0.6207(2) 0.15248(19) 0.0271(8) Uani 1 1 d . . . C14 C 0.3815(3) 0.5637(2) 0.1768(2) 0.0422(10) Uani 1 1 d . . . H14A H 0.4166 0.5618 0.2304 0.051 Uiso 1 1 calc R . . C15 C 0.4021(3) 0.5091(3) 0.1214(2) 0.0553(12) Uani 1 1 d . . . H15A H 0.4518 0.4701 0.1379 0.066 Uiso 1 1 calc R . . C16 C 0.3526(3) 0.5105(2) 0.0442(2) 0.0471(11) Uani 1 1 d . . . H16A H 0.3690 0.4737 0.0075 0.057 Uiso 1 1 calc R . . C17 C 0.2788(3) 0.5650(2) 0.0196(2) 0.0374(10) Uani 1 1 d . . . H17A H 0.2422 0.5644 -0.0342 0.045 Uiso 1 1 calc R . . C18 C 0.2580(3) 0.6206(2) 0.0729(2) 0.0317(9) Uani 1 1 d . . . H18A H 0.2082 0.6594 0.0555 0.038 Uiso 1 1 calc R . . C19 C 0.4874(3) 0.79541(19) 0.16504(19) 0.0250(8) Uani 1 1 d . . . C20 C 0.5809(3) 0.76751(19) 0.16894(19) 0.0262(8) Uani 1 1 d . . . C21 C 0.5989(3) 0.7346(2) 0.1020(2) 0.0282(8) Uani 1 1 d . . . C22 C 0.5220(3) 0.73223(19) 0.03036(19) 0.0267(8) Uani 1 1 d . . . C23 C 0.4273(3) 0.75933(19) 0.02546(18) 0.0247(8) Uani 1 1 d . . . C24 C 0.4061(3) 0.78840(19) 0.09096(19) 0.0241(8) Uani 1 1 d . . . C25 C 0.3532(3) 0.9707(2) 0.1776(2) 0.0304(8) Uani 1 1 d . . . C26 C 0.1760(3) 0.8647(2) 0.16071(19) 0.0289(8) Uani 1 1 d . . . C27 C 0.3300(3) 0.8856(2) 0.3000(2) 0.0327(9) Uani 1 1 d . . . C13' C 0.8721(3) 0.6912(2) 0.82269(19) 0.0292(8) Uani 1 1 d . . . C18' C 0.9767(3) 0.7195(2) 0.8577(2) 0.0370(9) Uani 1 1 d . . . H18B H 1.0110 0.7515 0.8310 0.044 Uiso 1 1 calc R . . C17' C 1.0309(3) 0.7011(2) 0.9309(2) 0.0480(11) Uani 1 1 d . . . H17B H 1.1026 0.7198 0.9539 0.058 Uiso 1 1 calc R . . C16' C 0.9821(3) 0.6559(2) 0.9714(2) 0.0489(11) Uani 1 1 d . . . H16B H 1.0198 0.6449 1.0223 0.059 Uiso 1 1 calc R . . C15' C 0.8796(3) 0.6273(2) 0.9377(2) 0.0425(10) Uani 1 1 d . . . H15B H 0.8462 0.5957 0.9653 0.051 Uiso 1 1 calc R . . C14' C 0.8233(3) 0.6439(2) 0.8633(2) 0.0340(9) Uani 1 1 d . . . H14B H 0.7522 0.6232 0.8401 0.041 Uiso 1 1 calc R . . C7' C 0.6676(3) 0.6888(2) 0.7166(2) 0.0311(8) Uani 1 1 d . . . C12' C 0.6233(3) 0.7444(2) 0.7562(2) 0.0375(9) Uani 1 1 d . . . H12B H 0.6614 0.7975 0.7843 0.045 Uiso 1 1 calc R . . C11' C 0.5244(3) 0.7230(3) 0.7550(3) 0.0521(12) Uani 1 1 d . . . H11B H 0.4950 0.7613 0.7821 0.063 Uiso 1 1 calc R . . C10' C 0.4690(3) 0.6461(3) 0.7143(3) 0.0547(12) Uani 1 1 d . . . H10B H 0.4014 0.6314 0.7139 0.066 Uiso 1 1 calc R . . C9' C 0.5102(3) 0.5902(3) 0.6741(2) 0.0505(11) Uani 1 1 d . . . H9'A H 0.4707 0.5380 0.6452 0.061 Uiso 1 1 calc R . . C8' C 0.6097(3) 0.6107(2) 0.6760(2) 0.0368(9) Uani 1 1 d . . . H8'A H 0.6389 0.5715 0.6495 0.044 Uiso 1 1 calc R . . C1' C 0.8259(3) 0.6374(2) 0.6593(2) 0.0300(8) Uani 1 1 d . . . C6' C 0.7723(3) 0.6350(2) 0.5801(2) 0.0379(10) Uani 1 1 d . . . H6'A H 0.7209 0.6725 0.5626 0.046 Uiso 1 1 calc R . . C5' C 0.7932(3) 0.5788(2) 0.5266(2) 0.0463(11) Uani 1 1 d . . . H5'A H 0.7562 0.5773 0.4728 0.056 Uiso 1 1 calc R . . C4' C 0.8683(4) 0.5249(3) 0.5523(3) 0.0575(13) Uani 1 1 d . . . H4'A H 0.8833 0.4866 0.5158 0.069 Uiso 1 1 calc R . . C3' C 0.9212(4) 0.5262(3) 0.6296(3) 0.0620(14) Uani 1 1 d . . . H3'A H 0.9727 0.4887 0.6466 0.074 Uiso 1 1 calc R . . C2' C 0.9002(3) 0.5818(2) 0.6836(2) 0.0421(10) Uani 1 1 d . . . H2'A H 0.9368 0.5818 0.7374 0.051 Uiso 1 1 calc R . . C24' C 0.9249(3) 0.80081(19) 0.59444(19) 0.0251(8) Uani 1 1 d . . . C23' C 0.9394(3) 0.7700(2) 0.52663(19) 0.0277(8) Uani 1 1 d . . . C22' C 1.0289(3) 0.7352(2) 0.52746(19) 0.0295(8) Uani 1 1 d . . . C21' C 1.1061(3) 0.7309(2) 0.5978(2) 0.0308(9) Uani 1 1 d . . . C20' C 1.0954(3) 0.7657(2) 0.66715(18) 0.0269(8) Uani 1 1 d . . . C19' C 1.0071(3) 0.80103(19) 0.66606(19) 0.0255(8) Uani 1 1 d . . . C25' C 0.8903(3) 0.9884(2) 0.6953(2) 0.0368(9) Uani 1 1 d . . . C27' C 0.8604(3) 0.9004(2) 0.8107(2) 0.0316(9) Uani 1 1 d . . . C26' C 0.7075(3) 0.8864(2) 0.6730(2) 0.0361(9) Uani 1 1 d . . . C63 C 0.3020(3) -0.0203(2) 0.9133(2) 0.0401(10) Uani 1 1 d . . . H63A H 0.2775 -0.0692 0.8708 0.048 Uiso 1 1 calc R . . H63B H 0.3204 -0.0451 0.9627 0.048 Uiso 1 1 calc R . . C64 C 0.3985(3) 0.0274(2) 0.9098(3) 0.0560(12) Uani 1 1 d . . . H64A H 0.4506 -0.0124 0.9145 0.084 Uiso 1 1 calc R . . H64B H 0.4251 0.0750 0.9525 0.084 Uiso 1 1 calc R . . H64C H 0.3822 0.0504 0.8603 0.084 Uiso 1 1 calc R . . C65 C 0.1211(3) -0.0280(2) 0.9040(2) 0.0378(9) Uani 1 1 d . . . H65A H 0.0616 0.0055 0.8951 0.045 Uiso 1 1 calc R . . H65B H 0.1041 -0.0733 0.8590 0.045 Uiso 1 1 calc R . . C66 C 0.1357(3) -0.0710(2) 0.9755(2) 0.0396(10) Uani 1 1 d . . . H66A H 0.0728 -0.1087 0.9685 0.059 Uiso 1 1 calc R . . H66B H 0.1501 -0.0268 1.0203 0.059 Uiso 1 1 calc R . . H66C H 0.1936 -0.1054 0.9844 0.059 Uiso 1 1 calc R . . C67 C 0.2472(3) 0.1026(2) 0.9764(2) 0.0387(10) Uani 1 1 d . . . H67A H 0.2731 0.0752 1.0243 0.046 Uiso 1 1 calc R . . H67B H 0.3053 0.1415 0.9741 0.046 Uiso 1 1 calc R . . C68 C 0.1644(3) 0.1566(2) 0.9821(2) 0.0433(10) Uani 1 1 d . . . H68A H 0.1927 0.1996 1.0284 0.065 Uiso 1 1 calc R . . H68B H 0.1070 0.1192 0.9857 0.065 Uiso 1 1 calc R . . H68C H 0.1397 0.1860 0.9360 0.065 Uiso 1 1 calc R . . C69 C 0.1830(3) 0.0759(2) 0.8331(2) 0.0394(10) Uani 1 1 d . . . H69A H 0.1184 0.1014 0.8276 0.047 Uiso 1 1 calc R . . H69B H 0.2370 0.1238 0.8394 0.047 Uiso 1 1 calc R . . C70 C 0.1668(3) 0.0173(2) 0.7592(2) 0.0511(11) Uani 1 1 d . . . H70A H 0.1469 0.0506 0.7153 0.077 Uiso 1 1 calc R . . H70B H 0.1122 -0.0297 0.7515 0.077 Uiso 1 1 calc R . . H70C H 0.2309 -0.0068 0.7630 0.077 Uiso 1 1 calc R . . Cl1 Cl 0.67795(7) 0.77548(6) 0.25958(5) 0.0372(2) Uani 1 1 d . . . Cl2 Cl 0.71434(7) 0.69528(6) 0.10964(5) 0.0372(2) Uani 1 1 d . . . Cl3 Cl 0.54422(8) 0.69816(6) -0.05353(5) 0.0420(2) Uani 1 1 d . . . Cl4 Cl 0.32859(7) 0.75425(5) -0.06353(5) 0.0346(2) Uani 1 1 d . . . Cl4' Cl 0.83950(8) 0.77055(6) 0.43934(5) 0.0451(3) Uani 1 1 d . . . Cl3' Cl 1.04362(8) 0.69729(6) 0.44145(5) 0.0476(3) Uani 1 1 d . . . Cl2' Cl 1.21417(7) 0.68130(6) 0.60081(6) 0.0439(3) Uani 1 1 d . . . Cl1' Cl 1.19106(7) 0.76191(6) 0.75539(5) 0.0451(3) Uani 1 1 d . . . N1 N 0.3727(3) 1.0383(2) 0.16325(19) 0.0463(9) Uani 1 1 d . . . N1' N 0.9119(3) 1.0596(2) 0.6901(2) 0.0569(10) Uani 1 1 d . . . N4 N 0.2142(2) 0.03231(17) 0.90727(16) 0.0329(7) Uani 1 1 d . . . O1 O 0.46969(17) 0.82683(13) 0.22783(12) 0.0278(5) Uani 1 1 d . . . O2 O 0.31527(17) 0.80843(13) 0.08844(12) 0.0279(6) Uani 1 1 d . . . O3 O 0.0911(2) 0.87505(16) 0.13352(15) 0.0411(7) Uani 1 1 d . . . O4 O 0.3449(2) 0.90821(17) 0.36408(15) 0.0502(8) Uani 1 1 d . . . O2' O 0.83759(17) 0.82682(14) 0.59538(12) 0.0300(6) Uani 1 1 d . . . O1' O 0.99423(17) 0.83298(13) 0.73102(12) 0.0277(5) Uani 1 1 d . . . O4' O 0.8731(2) 0.92313(15) 0.87384(15) 0.0432(7) Uani 1 1 d . . . O3' O 0.6235(2) 0.89906(17) 0.64815(17) 0.0539(8) Uani 1 1 d . . . P1 P 0.28086(7) 0.69938(5) 0.21922(5) 0.0258(2) Uani 1 1 d . . . P1' P 0.80048(7) 0.71714(5) 0.72597(5) 0.0267(2) Uani 1 1 d . . . Ru1 Ru 0.31545(2) 0.847775(16) 0.198552(16) 0.02517(8) Uani 1 1 d . . . Ru1' Ru 0.84409(2) 0.863849(17) 0.707785(16) 0.02829(8) Uani 1 1 d . . . N3 N 0.6874(2) 0.04317(19) 0.42956(17) 0.0346(7) Uani 1 1 d . . . C79 C 0.7038(5) 0.0883(4) 0.3652(4) 0.0269(16) Uani 0.50 1 d P A 1 H79A H 0.7622 0.0658 0.3539 0.032 Uiso 0.50 1 calc PR A 1 H79B H 0.7234 0.1507 0.3840 0.032 Uiso 0.50 1 calc PR A 1 C80 C 0.606(3) 0.077(3) 0.286(2) 0.064(6) Uani 0.50 1 d P A 1 H80A H 0.6227 0.1072 0.2477 0.095 Uiso 0.50 1 calc PR A 1 H80B H 0.5478 0.1007 0.2961 0.095 Uiso 0.50 1 calc PR A 1 H80C H 0.5862 0.0152 0.2662 0.095 Uiso 0.50 1 calc PR A 1 C81 C 0.6423(8) -0.0196(6) 0.4729(6) 0.074(3) Uani 0.50 1 d P A 1 H81A H 0.6916 -0.0148 0.5268 0.089 Uiso 0.50 1 calc PR A 1 H81D H 0.5780 0.0010 0.4753 0.089 Uiso 0.50 1 calc PR A 1 C82 C 0.6198(14) -0.1088(12) 0.4425(7) 0.059(5) Uani 0.50 1 d P A 1 H82A H 0.5925 -0.1406 0.4755 0.089 Uiso 0.50 1 calc PR A 1 H82B H 0.6828 -0.1314 0.4411 0.089 Uiso 0.50 1 calc PR A 1 H82C H 0.5684 -0.1157 0.3899 0.089 Uiso 0.50 1 calc PR A 1 C83 C 0.7205(9) 0.1251(6) 0.4723(6) 0.079(3) Uani 0.50 1 d P A 1 H83A H 0.7631 0.1588 0.4494 0.095 Uiso 0.50 1 calc PR A 1 H83B H 0.7644 0.1192 0.5260 0.095 Uiso 0.50 1 calc PR A 1 C84 C 0.620(2) 0.1802(9) 0.4743(15) 0.052(6) Uani 0.50 1 d P A 1 H84A H 0.6470 0.2374 0.5043 0.078 Uiso 0.50 1 calc PR A 1 H84B H 0.5792 0.1481 0.4986 0.078 Uiso 0.50 1 calc PR A 1 H84C H 0.5768 0.1866 0.4213 0.078 Uiso 0.50 1 calc PR A 1 C85 C 0.7868(5) 0.0692(5) 0.5029(4) 0.0329(18) Uani 0.50 1 d P A 1 H85A H 0.7971 0.1329 0.5151 0.039 Uiso 0.50 1 calc PR A 1 H85B H 0.7755 0.0451 0.5471 0.039 Uiso 0.50 1 calc PR A 1 C86 C 0.8802(15) 0.0410(7) 0.4964(12) 0.059(4) Uani 0.50 1 d P A 1 H86A H 0.9382 0.0612 0.5447 0.088 Uiso 0.50 1 calc PR A 1 H86B H 0.8931 0.0650 0.4534 0.088 Uiso 0.50 1 calc PR A 1 H86C H 0.8726 -0.0222 0.4869 0.088 Uiso 0.50 1 calc PR A 1 C79' C 0.6062(9) 0.0381(7) 0.3485(6) 0.098(4) Uani 0.50 1 d P A 2 H79C H 0.5956 -0.0218 0.3223 0.117 Uiso 0.50 1 calc PR A 2 H79D H 0.5403 0.0510 0.3536 0.117 Uiso 0.50 1 calc PR A 2 C80' C 0.630(3) 0.094(3) 0.302(2) 0.064(6) Uani 0.50 1 d P A 2 H80D H 0.5753 0.0858 0.2509 0.095 Uiso 0.50 1 calc PR A 2 H80E H 0.6953 0.0813 0.2958 0.095 Uiso 0.50 1 calc PR A 2 H80F H 0.6380 0.1536 0.3260 0.095 Uiso 0.50 1 calc PR A 2 C81' C 0.6642(5) -0.0506(4) 0.4082(4) 0.0256(16) Uani 0.50 1 d P A 2 H81B H 0.7208 -0.0723 0.3937 0.031 Uiso 0.50 1 calc PR A 2 H81C H 0.6005 -0.0629 0.3616 0.031 Uiso 0.50 1 calc PR A 2 C82' C 0.6494(12) -0.1025(11) 0.4727(8) 0.055(5) Uani 0.50 1 d P A 2 H82D H 0.6341 -0.1643 0.4532 0.082 Uiso 0.50 1 calc PR A 2 H82E H 0.5922 -0.0830 0.4866 0.082 Uiso 0.50 1 calc PR A 2 H82F H 0.7127 -0.0926 0.5186 0.082 Uiso 0.50 1 calc PR A 2 C83' C 0.5995(5) 0.0802(4) 0.4508(4) 0.0216(15) Uani 0.50 1 d P A 2 H83C H 0.5330 0.0579 0.4092 0.026 Uiso 0.50 1 calc PR A 2 H83D H 0.5985 0.0591 0.4991 0.026 Uiso 0.50 1 calc PR A 2 C84' C 0.609(2) 0.1739(13) 0.4615(17) 0.084(8) Uani 0.50 1 d P A 2 H84D H 0.5513 0.1929 0.4753 0.126 Uiso 0.50 1 calc PR A 2 H84E H 0.6072 0.1954 0.4134 0.126 Uiso 0.50 1 calc PR A 2 H84F H 0.6739 0.1966 0.5032 0.126 Uiso 0.50 1 calc PR A 2 C85' C 0.7790(7) 0.0026(6) 0.4168(5) 0.064(3) Uani 0.50 1 d P A 2 H85C H 0.7544 -0.0570 0.3900 0.077 Uiso 0.50 1 calc PR A 2 H85D H 0.8024 0.0360 0.3821 0.077 Uiso 0.50 1 calc PR A 2 C86' C 0.8717(13) -0.0003(8) 0.4914(10) 0.056(4) Uani 0.50 1 d P A 2 H86D H 0.9262 -0.0263 0.4782 0.084 Uiso 0.50 1 calc PR A 2 H86E H 0.8501 -0.0350 0.5255 0.084 Uiso 0.50 1 calc PR A 2 H86F H 0.8977 0.0585 0.5179 0.084 Uiso 0.50 1 calc PR A 2 Cl99 Cl 0.6892(2) 0.45669(19) 0.17360(14) 0.0769(8) Uani 0.708(4) 1 d PD B 1 Cl98 Cl 0.7824(3) 0.55000(19) 0.32439(13) 0.1120(12) Uani 0.708(4) 1 d PD B 1 C99 C 0.6837(7) 0.5399(4) 0.2392(4) 0.082(3) Uani 0.708(4) 1 d PD B 1 H99A H 0.6836 0.5946 0.2167 0.098 Uiso 0.708(4) 1 calc PR B 1 H99B H 0.6182 0.5298 0.2485 0.098 Uiso 0.708(4) 1 calc PR B 1 Cl96 Cl 0.6668(4) 0.5625(3) 0.3071(3) 0.079(2) Uani 0.292(4) 1 d PD B 2 Cl97 Cl 0.7614(11) 0.4589(5) 0.2180(9) 0.180(6) Uani 0.292(4) 1 d PD B 2 C98 C 0.785(2) 0.520(2) 0.2800(14) 0.25(3) Uani 0.292(4) 1 d PD B 2 H98A H 0.8255 0.5699 0.2713 0.303 Uiso 0.292(4) 1 calc PR B 2 H98B H 0.8312 0.4961 0.3256 0.303 Uiso 0.292(4) 1 calc PR B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.026(2) 0.0342(19) 0.030(2) 0.0142(16) 0.0081(17) 0.0085(16) C2 0.045(3) 0.044(2) 0.048(3) 0.018(2) 0.024(2) 0.018(2) C3 0.051(3) 0.076(3) 0.070(3) 0.036(3) 0.038(3) 0.030(3) C4 0.029(3) 0.074(3) 0.089(4) 0.043(3) 0.020(3) 0.014(2) C5 0.033(3) 0.056(3) 0.058(3) 0.024(2) 0.005(2) 0.001(2) C6 0.033(2) 0.043(2) 0.041(2) 0.0158(19) 0.0120(19) 0.0054(18) C7 0.038(2) 0.0246(18) 0.025(2) 0.0013(15) 0.0097(17) 0.0084(16) C8 0.046(3) 0.034(2) 0.030(2) 0.0059(17) 0.0129(19) 0.0055(18) C9 0.065(3) 0.039(2) 0.029(2) 0.0119(18) 0.011(2) 0.001(2) C10 0.064(3) 0.042(2) 0.031(2) 0.0094(19) -0.002(2) 0.006(2) C11 0.039(3) 0.044(2) 0.043(3) 0.007(2) -0.002(2) -0.001(2) C12 0.038(2) 0.037(2) 0.030(2) 0.0105(17) 0.0031(18) 0.0030(18) C13 0.030(2) 0.0242(17) 0.027(2) 0.0014(15) 0.0104(16) 0.0059(15) C14 0.047(3) 0.043(2) 0.034(2) 0.0031(18) 0.0092(19) 0.022(2) C15 0.059(3) 0.054(3) 0.050(3) -0.002(2) 0.013(2) 0.034(2) C16 0.059(3) 0.042(2) 0.043(3) -0.007(2) 0.023(2) 0.014(2) C17 0.045(3) 0.035(2) 0.029(2) -0.0008(17) 0.0115(19) -0.0027(19) C18 0.032(2) 0.0244(18) 0.034(2) 0.0045(16) 0.0058(17) 0.0049(16) C19 0.029(2) 0.0225(17) 0.0254(19) 0.0058(15) 0.0112(16) 0.0043(15) C20 0.026(2) 0.0241(17) 0.0260(19) 0.0043(15) 0.0049(16) 0.0059(15) C21 0.029(2) 0.0235(17) 0.034(2) 0.0026(16) 0.0134(17) 0.0066(15) C22 0.034(2) 0.0221(17) 0.025(2) 0.0012(15) 0.0117(17) 0.0053(15) C23 0.028(2) 0.0218(17) 0.0213(18) 0.0040(14) 0.0036(15) 0.0054(15) C24 0.025(2) 0.0237(17) 0.0268(19) 0.0040(15) 0.0125(16) 0.0049(15) C25 0.034(2) 0.032(2) 0.026(2) 0.0024(16) 0.0120(17) 0.0082(17) C26 0.040(2) 0.0269(18) 0.0231(19) 0.0063(15) 0.0141(18) 0.0072(17) C27 0.039(2) 0.0266(19) 0.037(2) 0.0064(17) 0.0169(19) 0.0121(17) C13' 0.032(2) 0.0261(18) 0.027(2) 0.0032(15) 0.0064(17) 0.0067(16) C18' 0.038(2) 0.036(2) 0.034(2) 0.0132(17) 0.0070(19) 0.0044(18) C17' 0.038(3) 0.051(2) 0.043(3) 0.019(2) -0.004(2) -0.001(2) C16' 0.057(3) 0.046(2) 0.034(2) 0.021(2) 0.001(2) 0.000(2) C15' 0.048(3) 0.044(2) 0.036(2) 0.0151(19) 0.015(2) 0.000(2) C14' 0.037(2) 0.0313(19) 0.029(2) 0.0057(17) 0.0062(18) 0.0048(17) C7' 0.027(2) 0.036(2) 0.031(2) 0.0100(17) 0.0077(17) 0.0108(17) C12' 0.040(2) 0.039(2) 0.042(2) 0.0173(18) 0.020(2) 0.0158(18) C11' 0.057(3) 0.057(3) 0.064(3) 0.036(2) 0.036(3) 0.032(2) C10' 0.029(3) 0.075(3) 0.068(3) 0.043(3) 0.016(2) 0.016(2) C9' 0.035(3) 0.059(3) 0.050(3) 0.018(2) 0.004(2) -0.003(2) C8' 0.031(2) 0.043(2) 0.031(2) 0.0054(17) 0.0052(18) 0.0027(18) C1' 0.033(2) 0.0243(18) 0.031(2) 0.0006(16) 0.0104(17) 0.0059(16) C6' 0.043(2) 0.033(2) 0.035(2) 0.0021(18) 0.0097(19) 0.0038(18) C5' 0.062(3) 0.042(2) 0.032(2) -0.0054(19) 0.018(2) -0.005(2) C4' 0.073(3) 0.045(3) 0.061(3) -0.014(2) 0.036(3) 0.011(2) C3' 0.071(3) 0.057(3) 0.059(3) -0.005(2) 0.024(3) 0.034(3) C2' 0.046(3) 0.040(2) 0.038(2) 0.0007(18) 0.011(2) 0.0158(19) C24' 0.030(2) 0.0207(16) 0.0239(19) 0.0047(14) 0.0071(16) 0.0065(15) C23' 0.029(2) 0.0302(18) 0.0197(19) 0.0054(15) 0.0036(16) 0.0036(16) C22' 0.035(2) 0.0290(18) 0.026(2) 0.0004(16) 0.0125(17) 0.0086(16) C21' 0.033(2) 0.0261(18) 0.035(2) 0.0041(16) 0.0137(18) 0.0092(16) C20' 0.028(2) 0.0264(18) 0.0211(19) 0.0029(15) 0.0023(16) 0.0048(15) C19' 0.031(2) 0.0212(17) 0.0231(19) 0.0029(14) 0.0086(16) 0.0021(15) C25' 0.049(3) 0.036(2) 0.035(2) 0.0056(18) 0.025(2) 0.0150(19) C27' 0.038(2) 0.0228(18) 0.038(2) 0.0045(17) 0.0172(19) 0.0061(16) C26' 0.049(3) 0.0297(19) 0.041(2) 0.0118(17) 0.027(2) 0.0167(19) C63 0.043(3) 0.032(2) 0.045(2) 0.0019(18) 0.017(2) 0.0051(18) C64 0.052(3) 0.046(2) 0.076(3) 0.008(2) 0.030(3) 0.007(2) C65 0.042(2) 0.033(2) 0.039(2) -0.0002(18) 0.0182(19) -0.0033(18) C66 0.047(3) 0.040(2) 0.035(2) 0.0089(18) 0.017(2) -0.0001(19) C67 0.048(3) 0.032(2) 0.032(2) -0.0035(17) 0.0122(19) -0.0001(18) C68 0.060(3) 0.035(2) 0.039(2) 0.0009(18) 0.025(2) 0.002(2) C69 0.052(3) 0.037(2) 0.030(2) 0.0049(17) 0.0161(19) 0.0004(19) C70 0.071(3) 0.050(2) 0.033(2) 0.000(2) 0.023(2) -0.002(2) Cl1 0.0307(5) 0.0498(5) 0.0266(5) 0.0062(4) 0.0030(4) 0.0110(4) Cl2 0.0333(5) 0.0373(5) 0.0441(6) 0.0041(4) 0.0162(4) 0.0134(4) Cl3 0.0495(6) 0.0499(6) 0.0308(5) -0.0018(4) 0.0194(5) 0.0158(5) Cl4 0.0399(6) 0.0395(5) 0.0204(5) 0.0015(4) 0.0047(4) 0.0121(4) Cl4' 0.0467(6) 0.0623(6) 0.0218(5) 0.0047(4) 0.0035(4) 0.0229(5) Cl3' 0.0550(7) 0.0592(6) 0.0318(6) -0.0031(5) 0.0189(5) 0.0209(5) Cl2' 0.0369(6) 0.0471(6) 0.0484(6) 0.0028(5) 0.0142(5) 0.0187(5) Cl1' 0.0378(6) 0.0594(6) 0.0299(5) 0.0058(5) 0.0000(4) 0.0158(5) N1 0.057(2) 0.0357(19) 0.048(2) 0.0119(17) 0.0190(18) 0.0039(17) N1' 0.088(3) 0.037(2) 0.061(3) 0.0115(18) 0.042(2) 0.016(2) N4 0.041(2) 0.0277(15) 0.0298(18) 0.0025(13) 0.0134(15) -0.0013(14) O1 0.0274(14) 0.0342(13) 0.0212(13) 0.0023(10) 0.0077(11) 0.0062(11) O2 0.0276(14) 0.0318(13) 0.0232(13) 0.0006(10) 0.0071(11) 0.0091(11) O3 0.0365(17) 0.0472(16) 0.0439(17) 0.0131(13) 0.0158(14) 0.0146(13) O4 0.069(2) 0.0547(17) 0.0296(16) 0.0008(14) 0.0191(15) 0.0201(15) O2' 0.0293(14) 0.0374(13) 0.0240(13) 0.0051(11) 0.0079(11) 0.0152(11) O1' 0.0308(14) 0.0312(12) 0.0199(13) -0.0006(10) 0.0086(11) 0.0050(11) O4' 0.0585(19) 0.0427(15) 0.0340(16) 0.0002(13) 0.0239(14) 0.0096(13) O3' 0.0451(19) 0.0583(18) 0.068(2) 0.0193(16) 0.0250(16) 0.0272(16) P1 0.0271(5) 0.0262(5) 0.0240(5) 0.0039(4) 0.0078(4) 0.0080(4) P1' 0.0297(5) 0.0252(5) 0.0239(5) 0.0028(4) 0.0070(4) 0.0075(4) Ru1 0.02934(18) 0.02457(15) 0.02278(16) 0.00268(12) 0.00990(13) 0.00811(12) Ru1' 0.03650(19) 0.02513(15) 0.02671(17) 0.00470(13) 0.01388(14) 0.01030(13) N3 0.0261(18) 0.0484(19) 0.0294(18) 0.0058(15) 0.0092(15) 0.0079(15) C79 0.026(4) 0.034(4) 0.031(4) 0.009(3) 0.020(3) 0.008(3) C80 0.064(15) 0.104(12) 0.029(13) 0.025(9) 0.012(12) 0.050(11) C81 0.068(7) 0.082(7) 0.069(7) -0.007(7) 0.028(6) -0.007(6) C82 0.068(11) 0.078(9) 0.029(8) 0.003(7) 0.009(7) 0.030(8) C83 0.105(10) 0.064(7) 0.055(7) -0.020(5) 0.027(6) -0.028(7) C84 0.103(15) 0.014(5) 0.054(9) 0.001(5) 0.046(9) 0.016(6) C85 0.014(4) 0.057(5) 0.021(4) -0.004(3) -0.002(3) 0.010(4) C86 0.054(8) 0.056(8) 0.055(7) -0.007(8) 0.008(6) 0.009(8) C79' 0.086(9) 0.105(9) 0.076(9) -0.010(7) -0.008(7) 0.059(8) C80' 0.064(15) 0.104(12) 0.029(13) 0.025(9) 0.012(12) 0.050(11) C81' 0.024(4) 0.016(3) 0.038(4) 0.003(3) 0.012(3) 0.008(3) C82' 0.054(10) 0.066(10) 0.066(11) 0.061(10) 0.031(8) 0.024(7) C83' 0.017(4) 0.024(3) 0.025(4) -0.002(3) 0.011(3) 0.007(3) C84' 0.065(12) 0.127(15) 0.067(12) -0.033(9) 0.044(9) 0.007(10) C85' 0.063(7) 0.076(6) 0.059(6) 0.009(5) 0.024(5) 0.028(5) C86' 0.035(8) 0.091(11) 0.048(7) 0.020(9) 0.012(6) 0.039(9) Cl99 0.103(2) 0.0706(14) 0.0646(15) -0.0172(11) 0.0498(13) -0.0095(14) Cl98 0.139(3) 0.131(2) 0.0516(15) -0.0180(14) 0.0246(16) 0.0174(17) C99 0.120(8) 0.060(5) 0.088(6) 0.013(4) 0.066(6) 0.005(5) Cl96 0.092(5) 0.071(3) 0.071(4) 0.004(2) 0.030(3) -0.016(3) Cl97 0.270(16) 0.053(4) 0.297(16) 0.017(7) 0.206(13) 0.000(7) C98 0.06(2) 0.55(8) 0.08(2) 0.00(3) -0.010(18) -0.14(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.383(5) . ? C1 C2 1.400(5) . ? C1 P1 1.829(4) . ? C2 C3 1.399(5) . ? C2 H2A 0.9500 . ? C3 C4 1.378(6) . ? C3 H3A 0.9500 . ? C4 C5 1.374(6) . ? C4 H4A 0.9500 . ? C5 C6 1.382(5) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C8 1.390(5) . ? C7 C12 1.394(5) . ? C7 P1 1.836(4) . ? C8 C9 1.394(5) . ? C8 H8A 0.9500 . ? C9 C10 1.372(5) . ? C9 H9A 0.9500 . ? C10 C11 1.376(5) . ? C10 H10A 0.9500 . ? C11 C12 1.382(5) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C14 1.384(5) . ? C13 C18 1.399(4) . ? C13 P1 1.825(3) . ? C14 C15 1.394(5) . ? C14 H14A 0.9500 . ? C15 C16 1.360(5) . ? C15 H15A 0.9500 . ? C16 C17 1.371(5) . ? C16 H16A 0.9500 . ? C17 C18 1.377(4) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 O1 1.330(4) . ? C19 C20 1.388(4) . ? C19 C24 1.434(4) . ? C20 C21 1.409(4) . ? C20 Cl1 1.741(3) . ? C21 C22 1.384(5) . ? C21 Cl2 1.733(3) . ? C22 C23 1.393(4) . ? C22 Cl3 1.734(3) . ? C23 C24 1.392(4) . ? C23 Cl4 1.735(3) . ? C24 O2 1.314(4) . ? C25 N1 1.151(4) . ? C25 Ru1 2.065(4) . ? C26 O3 1.146(4) . ? C26 Ru1 1.874(4) . ? C27 O4 1.149(4) . ? C27 Ru1 1.855(4) . ? C13' C18' 1.390(5) . ? C13' C14' 1.403(5) . ? C13' P1' 1.829(3) . ? C18' C17' 1.378(5) . ? C18' H18B 0.9500 . ? C17' C16' 1.382(5) . ? C17' H17B 0.9500 . ? C16' C15' 1.365(5) . ? C16' H16B 0.9500 . ? C15' C14' 1.393(5) . ? C15' H15B 0.9500 . ? C14' H14B 0.9500 . ? C7' C12' 1.398(5) . ? C7' C8' 1.401(4) . ? C7' P1' 1.816(4) . ? C12' C11' 1.385(5) . ? C12' H12B 0.9500 . ? C11' C10' 1.376(6) . ? C11' H11B 0.9500 . ? C10' C9' 1.381(6) . ? C10' H10B 0.9500 . ? C9' C8' 1.387(5) . ? C9' H9'A 0.9500 . ? C8' H8'A 0.9500 . ? C1' C2' 1.388(5) . ? C1' C6' 1.394(5) . ? C1' P1' 1.814(3) . ? C6' C5' 1.386(5) . ? C6' H6'A 0.9500 . ? C5' C4' 1.378(6) . ? C5' H5'A 0.9500 . ? C4' C3' 1.365(6) . ? C4' H4'A 0.9500 . ? C3' C2' 1.386(5) . ? C3' H3'A 0.9500 . ? C2' H2'A 0.9500 . ? C24' O2' 1.318(4) . ? C24' C23' 1.391(4) . ? C24' C19' 1.422(4) . ? C23' C22' 1.395(4) . ? C23' Cl4' 1.733(3) . ? C22' C21' 1.386(5) . ? C22' Cl3' 1.735(3) . ? C21' C20' 1.410(4) . ? C21' Cl2' 1.734(3) . ? C20' C19' 1.383(4) . ? C20' Cl1' 1.726(3) . ? C19' O1' 1.336(4) . ? C25' N1' 1.154(4) . ? C25' Ru1' 2.068(4) . ? C27' O4' 1.140(4) . ? C27' Ru1' 1.870(4) . ? C26' O3' 1.141(4) . ? C26' Ru1' 1.860(4) . ? C63 N4 1.507(4) . ? C63 C64 1.512(5) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 C66 1.505(5) . ? C65 N4 1.525(4) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C68 1.510(5) . ? C67 N4 1.519(4) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 C70 1.511(4) . ? C69 N4 1.536(4) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? O1 Ru1 2.088(2) . ? O2 Ru1 2.077(2) . ? O2' Ru1' 2.080(2) . ? O1' Ru1' 2.091(2) . ? P1 Ru1 2.4313(9) . ? P1' Ru1' 2.4172(9) . ? N3 C83 1.396(8) . ? N3 C81' 1.465(6) . ? N3 C79 1.519(7) . ? N3 C79' 1.528(10) . ? N3 C85' 1.548(9) . ? N3 C83' 1.548(6) . ? N3 C81 1.556(10) . ? N3 C85 1.560(7) . ? C79 C80 1.61(3) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 C82 1.42(2) . ? C81 H81A 0.9900 . ? C81 H81D 0.9900 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 C84 1.71(2) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 C86 1.446(19) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C79' C80' 1.39(4) . ? C79' H79C 0.9900 . ? C79' H79D 0.9900 . ? C80' H80D 0.9800 . ? C80' H80E 0.9800 . ? C80' H80F 0.9800 . ? C81' C82' 1.573(15) . ? C81' H81B 0.9900 . ? C81' H81C 0.9900 . ? C82' H82D 0.9800 . ? C82' H82E 0.9800 . ? C82' H82F 0.9800 . ? C83' C84' 1.45(2) . ? C83' H83C 0.9900 . ? C83' H83D 0.9900 . ? C84' H84D 0.9800 . ? C84' H84E 0.9800 . ? C84' H84F 0.9800 . ? C85' C86' 1.539(19) . ? C85' H85C 0.9900 . ? C85' H85D 0.9900 . ? C86' H86D 0.9800 . ? C86' H86E 0.9800 . ? C86' H86F 0.9800 . ? Cl99 C99 1.721(7) . ? Cl98 C99 1.681(8) . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? Cl96 C98 2.03(3) . ? Cl97 C98 1.347(19) . ? C98 H98A 0.9900 . ? C98 H98B 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 C6 C1 C2 119.0(4) . . ? C6 C1 P1 122.0(3) . . ? C2 C1 P1 119.0(3) . . ? C3 C2 C1 119.6(4) . . ? C3 C2 H2A 120.2 . . ? C1 C2 H2A 120.2 . . ? C4 C3 C2 120.0(4) . . ? C4 C3 H3A 120.0 . . ? C2 C3 H3A 120.0 . . ? C5 C4 C3 120.5(4) . . ? C5 C4 H4A 119.8 . . ? C3 C4 H4A 119.8 . . ? C4 C5 C6 119.8(4) . . ? C4 C5 H5A 120.1 . . ? C6 C5 H5A 120.1 . . ? C5 C6 C1 121.1(4) . . ? C5 C6 H6A 119.5 . . ? C1 C6 H6A 119.5 . . ? C8 C7 C12 119.3(3) . . ? C8 C7 P1 122.1(3) . . ? C12 C7 P1 118.6(3) . . ? C7 C8 C9 119.7(4) . . ? C7 C8 H8A 120.2 . . ? C9 C8 H8A 120.2 . . ? C10 C9 C8 120.8(4) . . ? C10 C9 H9A 119.6 . . ? C8 C9 H9A 119.6 . . ? C9 C10 C11 119.3(4) . . ? C9 C10 H10A 120.3 . . ? C11 C10 H10A 120.3 . . ? C10 C11 C12 121.0(4) . . ? C10 C11 H11A 119.5 . . ? C12 C11 H11A 119.5 . . ? C11 C12 C7 119.8(4) . . ? C11 C12 H12A 120.1 . . ? C7 C12 H12A 120.1 . . ? C14 C13 C18 118.8(3) . . ? C14 C13 P1 123.1(3) . . ? C18 C13 P1 118.1(3) . . ? C13 C14 C15 119.1(4) . . ? C13 C14 H14A 120.5 . . ? C15 C14 H14A 120.5 . . ? C16 C15 C14 121.6(4) . . ? C16 C15 H15A 119.2 . . ? C14 C15 H15A 119.2 . . ? C15 C16 C17 119.8(4) . . ? C15 C16 H16A 120.1 . . ? C17 C16 H16A 120.1 . . ? C16 C17 C18 119.9(4) . . ? C16 C17 H17A 120.0 . . ? C18 C17 H17A 120.0 . . ? C17 C18 C13 120.8(3) . . ? C17 C18 H18A 119.6 . . ? C13 C18 H18A 119.6 . . ? O1 C19 C20 122.3(3) . . ? O1 C19 C24 118.8(3) . . ? C20 C19 C24 118.9(3) . . ? C19 C20 C21 121.8(3) . . ? C19 C20 Cl1 118.1(3) . . ? C21 C20 Cl1 120.1(3) . . ? C22 C21 C20 119.0(3) . . ? C22 C21 Cl2 120.6(3) . . ? C20 C21 Cl2 120.4(3) . . ? C21 C22 C23 120.0(3) . . ? C21 C22 Cl3 120.1(3) . . ? C23 C22 Cl3 119.9(3) . . ? C24 C23 C22 122.1(3) . . ? C24 C23 Cl4 117.1(3) . . ? C22 C23 Cl4 120.8(2) . . ? O2 C24 C23 123.4(3) . . ? O2 C24 C19 118.5(3) . . ? C23 C24 C19 118.1(3) . . ? N1 C25 Ru1 177.6(3) . . ? O3 C26 Ru1 176.1(3) . . ? O4 C27 Ru1 176.0(3) . . ? C18' C13' C14' 118.8(3) . . ? C18' C13' P1' 120.0(3) . . ? C14' C13' P1' 121.3(3) . . ? C17' C18' C13' 120.3(4) . . ? C17' C18' H18B 119.9 . . ? C13' C18' H18B 119.9 . . ? C18' C17' C16' 120.8(4) . . ? C18' C17' H17B 119.6 . . ? C16' C17' H17B 119.6 . . ? C15' C16' C17' 119.7(4) . . ? C15' C16' H16B 120.1 . . ? C17' C16' H16B 120.1 . . ? C16' C15' C14' 120.7(4) . . ? C16' C15' H15B 119.7 . . ? C14' C15' H15B 119.7 . . ? C15' C14' C13' 119.8(4) . . ? C15' C14' H14B 120.1 . . ? C13' C14' H14B 120.1 . . ? C12' C7' C8' 118.4(3) . . ? C12' C7' P1' 118.6(3) . . ? C8' C7' P1' 122.9(3) . . ? C11' C12' C7' 120.8(4) . . ? C11' C12' H12B 119.6 . . ? C7' C12' H12B 119.6 . . ? C10' C11' C12' 119.7(4) . . ? C10' C11' H11B 120.1 . . ? C12' C11' H11B 120.1 . . ? C11' C10' C9' 120.9(4) . . ? C11' C10' H10B 119.6 . . ? C9' C10' H10B 119.6 . . ? C10' C9' C8' 119.7(4) . . ? C10' C9' H9'A 120.2 . . ? C8' C9' H9'A 120.2 . . ? C9' C8' C7' 120.6(4) . . ? C9' C8' H8'A 119.7 . . ? C7' C8' H8'A 119.7 . . ? C2' C1' C6' 118.6(3) . . ? C2' C1' P1' 122.7(3) . . ? C6' C1' P1' 118.5(3) . . ? C5' C6' C1' 120.8(4) . . ? C5' C6' H6'A 119.6 . . ? C1' C6' H6'A 119.6 . . ? C4' C5' C6' 119.4(4) . . ? C4' C5' H5'A 120.3 . . ? C6' C5' H5'A 120.3 . . ? C3' C4' C5' 120.6(4) . . ? C3' C4' H4'A 119.7 . . ? C5' C4' H4'A 119.7 . . ? C4' C3' C2' 120.4(4) . . ? C4' C3' H3'A 119.8 . . ? C2' C3' H3'A 119.8 . . ? C3' C2' C1' 120.2(4) . . ? C3' C2' H2'A 119.9 . . ? C1' C2' H2'A 119.9 . . ? O2' C24' C23' 123.1(3) . . ? O2' C24' C19' 118.8(3) . . ? C23' C24' C19' 118.1(3) . . ? C24' C23' C22' 122.1(3) . . ? C24' C23' Cl4' 118.0(3) . . ? C22' C23' Cl4' 119.8(3) . . ? C21' C22' C23' 119.4(3) . . ? C21' C22' Cl3' 120.1(3) . . ? C23' C22' Cl3' 120.5(3) . . ? C22' C21' C20' 119.5(3) . . ? C22' C21' Cl2' 120.4(3) . . ? C20' C21' Cl2' 120.1(3) . . ? C19' C20' C21' 120.8(3) . . ? C19' C20' Cl1' 118.8(3) . . ? C21' C20' Cl1' 120.4(3) . . ? O1' C19' C20' 122.0(3) . . ? O1' C19' C24' 118.1(3) . . ? C20' C19' C24' 119.9(3) . . ? N1' C25' Ru1' 175.9(3) . . ? O4' C27' Ru1' 178.2(3) . . ? O3' C26' Ru1' 176.7(3) . . ? N4 C63 C64 116.0(3) . . ? N4 C63 H63A 108.3 . . ? C64 C63 H63A 108.3 . . ? N4 C63 H63B 108.3 . . ? C64 C63 H63B 108.3 . . ? H63A C63 H63B 107.4 . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C66 C65 N4 114.7(3) . . ? C66 C65 H65A 108.6 . . ? N4 C65 H65A 108.6 . . ? C66 C65 H65B 108.6 . . ? N4 C65 H65B 108.6 . . ? H65A C65 H65B 107.6 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C68 C67 N4 115.4(3) . . ? C68 C67 H67A 108.4 . . ? N4 C67 H67A 108.4 . . ? C68 C67 H67B 108.4 . . ? N4 C67 H67B 108.4 . . ? H67A C67 H67B 107.5 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C70 C69 N4 115.4(3) . . ? C70 C69 H69A 108.4 . . ? N4 C69 H69A 108.4 . . ? C70 C69 H69B 108.4 . . ? N4 C69 H69B 108.4 . . ? H69A C69 H69B 107.5 . . ? C69 C70 H70A 109.5 . . ? C69 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C69 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C63 N4 C67 109.1(3) . . ? C63 N4 C65 108.5(3) . . ? C67 N4 C65 111.8(3) . . ? C63 N4 C69 111.7(3) . . ? C67 N4 C69 108.1(3) . . ? C65 N4 C69 107.7(3) . . ? C19 O1 Ru1 110.18(19) . . ? C24 O2 Ru1 111.37(19) . . ? C24' O2' Ru1' 111.66(19) . . ? C19' O1' Ru1' 110.9(2) . . ? C13 P1 C1 104.31(16) . . ? C13 P1 C7 103.65(15) . . ? C1 P1 C7 103.42(16) . . ? C13 P1 Ru1 112.96(12) . . ? C1 P1 Ru1 115.58(11) . . ? C7 P1 Ru1 115.49(11) . . ? C1' P1' C7' 105.89(16) . . ? C1' P1' C13' 105.33(16) . . ? C7' P1' C13' 102.54(16) . . ? C1' P1' Ru1' 112.88(12) . . ? C7' P1' Ru1' 115.61(11) . . ? C13' P1' Ru1' 113.50(11) . . ? C27 Ru1 C26 92.69(15) . . ? C27 Ru1 C25 92.74(14) . . ? C26 Ru1 C25 89.39(14) . . ? C27 Ru1 O2 174.18(13) . . ? C26 Ru1 O2 92.71(12) . . ? C25 Ru1 O2 85.16(11) . . ? C27 Ru1 O1 93.60(13) . . ? C26 Ru1 O1 173.60(12) . . ? C25 Ru1 O1 89.16(12) . . ? O2 Ru1 O1 80.96(8) . . ? C27 Ru1 P1 90.06(11) . . ? C26 Ru1 P1 93.90(10) . . ? C25 Ru1 P1 175.58(10) . . ? O2 Ru1 P1 91.72(6) . . ? O1 Ru1 P1 87.25(6) . . ? C26' Ru1' C27' 91.70(16) . . ? C26' Ru1' C25' 90.02(15) . . ? C27' Ru1' C25' 90.00(14) . . ? C26' Ru1' O2' 91.95(13) . . ? C27' Ru1' O2' 175.65(13) . . ? C25' Ru1' O2' 87.63(12) . . ? C26' Ru1' O1' 172.19(12) . . ? C27' Ru1' O1' 96.11(12) . . ? C25' Ru1' O1' 90.03(12) . . ? O2' Ru1' O1' 80.24(8) . . ? C26' Ru1' P1' 93.30(11) . . ? C27' Ru1' P1' 89.48(10) . . ? C25' Ru1' P1' 176.66(11) . . ? O2' Ru1' P1' 92.67(7) . . ? O1' Ru1' P1' 86.74(6) . . ? C83 N3 C81' 162.7(6) . . ? C83 N3 C79 83.5(5) . . ? C81' N3 C79 112.2(4) . . ? C83 N3 C79' 116.7(7) . . ? C81' N3 C79' 79.4(5) . . ? C79 N3 C79' 56.2(6) . . ? C83 N3 C85' 110.4(6) . . ? C81' N3 C85' 68.4(4) . . ? C79 N3 C85' 76.2(5) . . ? C79' N3 C85' 104.8(6) . . ? C83 N3 C83' 69.0(5) . . ? C81' N3 C83' 110.2(4) . . ? C79 N3 C83' 109.5(4) . . ? C79' N3 C83' 80.4(5) . . ? C85' N3 C83' 174.0(5) . . ? C83 N3 C81 111.5(6) . . ? C81' N3 C81 54.8(4) . . ? C79 N3 C81 161.6(5) . . ? C79' N3 C81 106.1(7) . . ? C85' N3 C81 106.6(6) . . ? C83' N3 C81 68.7(5) . . ? C83 N3 C85 53.6(5) . . ? C81' N3 C85 112.3(4) . . ? C79 N3 C85 106.8(4) . . ? C79' N3 C85 162.8(7) . . ? C85' N3 C85 70.2(4) . . ? C83' N3 C85 105.7(4) . . ? C81 N3 C85 91.1(5) . . ? N3 C79 C80 114.7(16) . . ? N3 C79 H79A 108.6 . . ? C80 C79 H79A 108.6 . . ? N3 C79 H79B 108.6 . . ? C80 C79 H79B 108.6 . . ? H79A C79 H79B 107.6 . . ? C79 C80 H80A 109.5 . . ? C79 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C79 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C82 C81 N3 118.2(10) . . ? C82 C81 H81A 107.8 . . ? N3 C81 H81A 107.8 . . ? C82 C81 H81D 107.8 . . ? N3 C81 H81D 107.8 . . ? H81A C81 H81D 107.1 . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? N3 C83 C84 112.4(10) . . ? N3 C83 H83A 109.1 . . ? C84 C83 H83A 109.1 . . ? N3 C83 H83B 109.1 . . ? C84 C83 H83B 109.1 . . ? H83A C83 H83B 107.9 . . ? C83 C84 H84A 109.5 . . ? C83 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C83 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C86 C85 N3 115.6(9) . . ? C86 C85 H85A 108.4 . . ? N3 C85 H85A 108.4 . . ? C86 C85 H85B 108.4 . . ? N3 C85 H85B 108.4 . . ? H85A C85 H85B 107.4 . . ? C85 C86 H86A 109.5 . . ? C85 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C85 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C80' C79' N3 114.7(16) . . ? C80' C79' H79C 108.6 . . ? N3 C79' H79C 108.6 . . ? C80' C79' H79D 108.6 . . ? N3 C79' H79D 108.6 . . ? H79C C79' H79D 107.6 . . ? C79' C80' H80D 109.5 . . ? C79' C80' H80E 109.5 . . ? H80D C80' H80E 109.5 . . ? C79' C80' H80F 109.5 . . ? H80D C80' H80F 109.5 . . ? H80E C80' H80F 109.5 . . ? N3 C81' C82' 115.4(8) . . ? N3 C81' H81B 108.4 . . ? C82' C81' H81B 108.4 . . ? N3 C81' H81C 108.4 . . ? C82' C81' H81C 108.4 . . ? H81B C81' H81C 107.5 . . ? C81' C82' H82D 109.5 . . ? C81' C82' H82E 109.5 . . ? H82D C82' H82E 109.5 . . ? C81' C82' H82F 109.5 . . ? H82D C82' H82F 109.5 . . ? H82E C82' H82F 109.5 . . ? C84' C83' N3 113.8(11) . . ? C84' C83' H83C 108.8 . . ? N3 C83' H83C 108.8 . . ? C84' C83' H83D 108.8 . . ? N3 C83' H83D 108.8 . . ? H83C C83' H83D 107.7 . . ? C83' C84' H84D 109.5 . . ? C83' C84' H84E 109.5 . . ? H84D C84' H84E 109.5 . . ? C83' C84' H84F 109.5 . . ? H84D C84' H84F 109.5 . . ? H84E C84' H84F 109.5 . . ? C86' C85' N3 114.7(8) . . ? C86' C85' H85C 108.6 . . ? N3 C85' H85C 108.6 . . ? C86' C85' H85D 108.6 . . ? N3 C85' H85D 108.6 . . ? H85C C85' H85D 107.6 . . ? C85' C86' H86D 109.5 . . ? C85' C86' H86E 109.5 . . ? H86D C86' H86E 109.5 . . ? C85' C86' H86F 109.5 . . ? H86D C86' H86F 109.5 . . ? H86E C86' H86F 109.5 . . ? Cl98 C99 Cl99 113.1(5) . . ? Cl98 C99 H99A 109.0 . . ? Cl99 C99 H99A 109.0 . . ? Cl98 C99 H99B 109.0 . . ? Cl99 C99 H99B 109.0 . . ? H99A C99 H99B 107.8 . . ? Cl97 C98 Cl96 117.2(16) . . ? Cl97 C98 H98A 108.0 . . ? Cl96 C98 H98A 108.0 . . ? Cl97 C98 H98B 108.0 . . ? Cl96 C98 H98B 108.0 . . ? H98A C98 H98B 107.2 . . ? 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 C6 C1 C2 C3 -0.8(6) . . . . ? P1 C1 C2 C3 -179.0(3) . . . . ? C1 C2 C3 C4 0.4(6) . . . . ? C2 C3 C4 C5 -0.4(7) . . . . ? C3 C4 C5 C6 0.8(7) . . . . ? C4 C5 C6 C1 -1.2(6) . . . . ? C2 C1 C6 C5 1.2(5) . . . . ? P1 C1 C6 C5 179.4(3) . . . . ? C12 C7 C8 C9 -1.1(5) . . . . ? P1 C7 C8 C9 176.6(3) . . . . ? C7 C8 C9 C10 -0.8(5) . . . . ? C8 C9 C10 C11 1.1(6) . . . . ? C9 C10 C11 C12 0.4(6) . . . . ? C10 C11 C12 C7 -2.2(6) . . . . ? C8 C7 C12 C11 2.5(5) . . . . ? P1 C7 C12 C11 -175.3(3) . . . . ? C18 C13 C14 C15 1.0(6) . . . . ? P1 C13 C14 C15 -176.5(3) . . . . ? C13 C14 C15 C16 -0.2(7) . . . . ? C14 C15 C16 C17 -1.6(7) . . . . ? C15 C16 C17 C18 2.5(6) . . . . ? C16 C17 C18 C13 -1.7(6) . . . . ? C14 C13 C18 C17 -0.1(5) . . . . ? P1 C13 C18 C17 177.6(3) . . . . ? O1 C19 C20 C21 -179.8(3) . . . . ? C24 C19 C20 C21 1.6(5) . . . . ? O1 C19 C20 Cl1 -0.7(4) . . . . ? C24 C19 C20 Cl1 -179.3(2) . . . . ? C19 C20 C21 C22 1.8(5) . . . . ? Cl1 C20 C21 C22 -177.3(2) . . . . ? C19 C20 C21 Cl2 -176.7(2) . . . . ? Cl1 C20 C21 Cl2 4.1(4) . . . . ? C20 C21 C22 C23 -2.3(5) . . . . ? Cl2 C21 C22 C23 176.2(2) . . . . ? C20 C21 C22 Cl3 176.1(2) . . . . ? Cl2 C21 C22 Cl3 -5.4(4) . . . . ? C21 C22 C23 C24 -0.6(5) . . . . ? Cl3 C22 C23 C24 -179.1(2) . . . . ? C21 C22 C23 Cl4 -178.3(2) . . . . ? Cl3 C22 C23 Cl4 3.3(4) . . . . ? C22 C23 C24 O2 -174.9(3) . . . . ? Cl4 C23 C24 O2 2.8(4) . . . . ? C22 C23 C24 C19 4.0(5) . . . . ? Cl4 C23 C24 C19 -178.3(2) . . . . ? O1 C19 C24 O2 -4.0(4) . . . . ? C20 C19 C24 O2 174.6(3) . . . . ? O1 C19 C24 C23 177.0(3) . . . . ? C20 C19 C24 C23 -4.4(5) . . . . ? C14' C13' C18' C17' -0.1(5) . . . . ? P1' C13' C18' C17' 179.2(3) . . . . ? C13' C18' C17' C16' -1.2(6) . . . . ? C18' C17' C16' C15' 1.6(6) . . . . ? C17' C16' C15' C14' -0.6(6) . . . . ? C16' C15' C14' C13' -0.6(6) . . . . ? C18' C13' C14' C15' 1.0(5) . . . . ? P1' C13' C14' C15' -178.2(3) . . . . ? C8' C7' C12' C11' -0.3(5) . . . . ? P1' C7' C12' C11' -175.8(3) . . . . ? C7' C12' C11' C10' 0.0(6) . . . . ? C12' C11' C10' C9' -0.6(6) . . . . ? C11' C10' C9' C8' 1.5(6) . . . . ? C10' C9' C8' C7' -1.8(6) . . . . ? C12' C7' C8' C9' 1.2(5) . . . . ? P1' C7' C8' C9' 176.5(3) . . . . ? C2' C1' C6' C5' -0.4(6) . . . . ? P1' C1' C6' C5' 176.2(3) . . . . ? C1' C6' C5' C4' -0.3(6) . . . . ? C6' C5' C4' C3' 0.6(7) . . . . ? C5' C4' C3' C2' 0.0(7) . . . . ? C4' C3' C2' C1' -0.7(7) . . . . ? C6' C1' C2' C3' 0.9(6) . . . . ? P1' C1' C2' C3' -175.6(3) . . . . ? O2' C24' C23' C22' -173.8(3) . . . . ? C19' C24' C23' C22' 3.8(5) . . . . ? O2' C24' C23' Cl4' 2.9(5) . . . . ? C19' C24' C23' Cl4' -179.5(2) . . . . ? C24' C23' C22' C21' 0.0(5) . . . . ? Cl4' C23' C22' C21' -176.6(3) . . . . ? C24' C23' C22' Cl3' 179.8(3) . . . . ? Cl4' C23' C22' Cl3' 3.2(4) . . . . ? C23' C22' C21' C20' -3.2(5) . . . . ? Cl3' C22' C21' C20' 177.0(3) . . . . ? C23' C22' C21' Cl2' 175.6(3) . . . . ? Cl3' C22' C21' Cl2' -4.2(4) . . . . ? C22' C21' C20' C19' 2.5(5) . . . . ? Cl2' C21' C20' C19' -176.3(3) . . . . ? C22' C21' C20' Cl1' -179.4(3) . . . . ? Cl2' C21' C20' Cl1' 1.8(4) . . . . ? C21' C20' C19' O1' 178.8(3) . . . . ? Cl1' C20' C19' O1' 0.7(4) . . . . ? C21' C20' C19' C24' 1.4(5) . . . . ? Cl1' C20' C19' C24' -176.7(2) . . . . ? O2' C24' C19' O1' -4.2(5) . . . . ? C23' C24' C19' O1' 178.1(3) . . . . ? O2' C24' C19' C20' 173.2(3) . . . . ? C23' C24' C19' C20' -4.5(5) . . . . ? C64 C63 N4 C67 -63.4(4) . . . . ? C64 C63 N4 C65 174.6(3) . . . . ? C64 C63 N4 C69 56.1(4) . . . . ? C68 C67 N4 C63 -175.3(3) . . . . ? C68 C67 N4 C65 -55.3(4) . . . . ? C68 C67 N4 C69 63.1(4) . . . . ? C66 C65 N4 C63 63.6(4) . . . . ? C66 C65 N4 C67 -56.8(4) . . . . ? C66 C65 N4 C69 -175.4(3) . . . . ? C70 C69 N4 C63 49.0(4) . . . . ? C70 C69 N4 C67 169.1(3) . . . . ? C70 C69 N4 C65 -70.0(4) . . . . ? C20 C19 O1 Ru1 -173.4(2) . . . . ? C24 C19 O1 Ru1 5.2(3) . . . . ? C23 C24 O2 Ru1 179.4(2) . . . . ? C19 C24 O2 Ru1 0.5(3) . . . . ? C23' C24' O2' Ru1' 177.9(3) . . . . ? C19' C24' O2' Ru1' 0.3(4) . . . . ? C20' C19' O1' Ru1' -171.7(2) . . . . ? C24' C19' O1' Ru1' 5.7(3) . . . . ? C14 C13 P1 C1 -114.5(3) . . . . ? C18 C13 P1 C1 68.0(3) . . . . ? C14 C13 P1 C7 -6.5(4) . . . . ? C18 C13 P1 C7 176.0(3) . . . . ? C14 C13 P1 Ru1 119.2(3) . . . . ? C18 C13 P1 Ru1 -58.3(3) . . . . ? C6 C1 P1 C13 13.4(3) . . . . ? C2 C1 P1 C13 -168.5(3) . . . . ? C6 C1 P1 C7 -94.7(3) . . . . ? C2 C1 P1 C7 83.4(3) . . . . ? C6 C1 P1 Ru1 138.1(3) . . . . ? C2 C1 P1 Ru1 -43.8(3) . . . . ? C8 C7 P1 C13 -102.8(3) . . . . ? C12 C7 P1 C13 75.0(3) . . . . ? C8 C7 P1 C1 5.9(3) . . . . ? C12 C7 P1 C1 -176.4(3) . . . . ? C8 C7 P1 Ru1 133.2(2) . . . . ? C12 C7 P1 Ru1 -49.1(3) . . . . ? C2' C1' P1' C7' -118.4(3) . . . . ? C6' C1' P1' C7' 65.1(3) . . . . ? C2' C1' P1' C13' -10.2(4) . . . . ? C6' C1' P1' C13' 173.3(3) . . . . ? C2' C1' P1' Ru1' 114.1(3) . . . . ? C6' C1' P1' Ru1' -62.4(3) . . . . ? C12' C7' P1' C1' -174.0(3) . . . . ? C8' C7' P1' C1' 10.7(3) . . . . ? C12' C7' P1' C13' 75.8(3) . . . . ? C8' C7' P1' C13' -99.5(3) . . . . ? C12' C7' P1' Ru1' -48.2(3) . . . . ? C8' C7' P1' Ru1' 136.5(3) . . . . ? C18' C13' P1' C1' 81.8(3) . . . . ? C14' C13' P1' C1' -98.9(3) . . . . ? C18' C13' P1' C7' -167.6(3) . . . . ? C14' C13' P1' C7' 11.7(3) . . . . ? C18' C13' P1' Ru1' -42.1(3) . . . . ? C14' C13' P1' Ru1' 137.1(2) . . . . ? O4 C27 Ru1 C26 -179(100) . . . . ? O4 C27 Ru1 C25 -90(5) . . . . ? O4 C27 Ru1 O2 -21(6) . . . . ? O4 C27 Ru1 O1 -1(5) . . . . ? O4 C27 Ru1 P1 87(5) . . . . ? O3 C26 Ru1 C27 160(4) . . . . ? O3 C26 Ru1 C25 67(4) . . . . ? O3 C26 Ru1 O2 -18(4) . . . . ? O3 C26 Ru1 O1 -10(5) . . . . ? O3 C26 Ru1 P1 -110(4) . . . . ? N1 C25 Ru1 C27 -160(8) . . . . ? N1 C25 Ru1 C26 -67(8) . . . . ? N1 C25 Ru1 O2 25(8) . . . . ? N1 C25 Ru1 O1 106(8) . . . . ? N1 C25 Ru1 P1 71(9) . . . . ? C24 O2 Ru1 C27 22.6(12) . . . . ? C24 O2 Ru1 C26 -179.2(2) . . . . ? C24 O2 Ru1 C25 91.6(2) . . . . ? C24 O2 Ru1 O1 1.7(2) . . . . ? C24 O2 Ru1 P1 -85.24(19) . . . . ? C19 O1 Ru1 C27 178.4(2) . . . . ? C19 O1 Ru1 C26 -11.9(11) . . . . ? C19 O1 Ru1 C25 -88.9(2) . . . . ? C19 O1 Ru1 O2 -3.7(2) . . . . ? C19 O1 Ru1 P1 88.52(19) . . . . ? C13 P1 Ru1 C27 -156.46(17) . . . . ? C1 P1 Ru1 C27 83.51(17) . . . . ? C7 P1 Ru1 C27 -37.39(17) . . . . ? C13 P1 Ru1 C26 110.84(16) . . . . ? C1 P1 Ru1 C26 -9.19(16) . . . . ? C7 P1 Ru1 C26 -130.09(16) . . . . ? C13 P1 Ru1 C25 -27.1(13) . . . . ? C1 P1 Ru1 C25 -147.1(13) . . . . ? C7 P1 Ru1 C25 92.0(13) . . . . ? C13 P1 Ru1 O2 18.00(14) . . . . ? C1 P1 Ru1 O2 -102.03(14) . . . . ? C7 P1 Ru1 O2 137.08(14) . . . . ? C13 P1 Ru1 O1 -62.86(14) . . . . ? C1 P1 Ru1 O1 177.11(14) . . . . ? C7 P1 Ru1 O1 56.22(14) . . . . ? O3' C26' Ru1' C27' 178(100) . . . . ? O3' C26' Ru1' C25' 88(6) . . . . ? O3' C26' Ru1' O2' 0(6) . . . . ? O3' C26' Ru1' O1' -3(7) . . . . ? O3' C26' Ru1' P1' -93(6) . . . . ? O4' C27' Ru1' C26' -155(10) . . . . ? O4' C27' Ru1' C25' -65(10) . . . . ? O4' C27' Ru1' O2' -8(11) . . . . ? O4' C27' Ru1' O1' 25(10) . . . . ? O4' C27' Ru1' P1' 112(10) . . . . ? N1' C25' Ru1' C26' 41(5) . . . . ? N1' C25' Ru1' C27' -50(5) . . . . ? N1' C25' Ru1' O2' 133(5) . . . . ? N1' C25' Ru1' O1' -146(5) . . . . ? N1' C25' Ru1' P1' -131(5) . . . . ? C24' O2' Ru1' C26' -177.5(2) . . . . ? C24' O2' Ru1' C27' 35.4(16) . . . . ? C24' O2' Ru1' C25' 92.6(2) . . . . ? C24' O2' Ru1' O1' 2.1(2) . . . . ? C24' O2' Ru1' P1' -84.1(2) . . . . ? C19' O1' Ru1' C26' -1.4(10) . . . . ? C19' O1' Ru1' C27' 178.2(2) . . . . ? C19' O1' Ru1' C25' -91.8(2) . . . . ? C19' O1' Ru1' O2' -4.2(2) . . . . ? C19' O1' Ru1' P1' 89.06(19) . . . . ? C1' P1' Ru1' C26' 112.90(17) . . . . ? C7' P1' Ru1' C26' -9.23(17) . . . . ? C13' P1' Ru1' C26' -127.33(17) . . . . ? C1' P1' Ru1' C27' -155.42(17) . . . . ? C7' P1' Ru1' C27' 82.44(17) . . . . ? C13' P1' Ru1' C27' -35.66(17) . . . . ? C1' P1' Ru1' C25' -74.2(17) . . . . ? C7' P1' Ru1' C25' 163.6(17) . . . . ? C13' P1' Ru1' C25' 45.5(17) . . . . ? C1' P1' Ru1' O2' 20.79(14) . . . . ? C7' P1' Ru1' O2' -101.34(14) . . . . ? C13' P1' Ru1' O2' 140.55(14) . . . . ? C1' P1' Ru1' O1' -59.27(14) . . . . ? C7' P1' Ru1' O1' 178.60(14) . . . . ? C13' P1' Ru1' O1' 60.49(14) . . . . ? C83 N3 C79 C80 -125.9(17) . . . . ? C81' N3 C79 C80 61.8(17) . . . . ? C79' N3 C79 C80 2.5(17) . . . . ? C85' N3 C79 C80 121.2(17) . . . . ? C83' N3 C79 C80 -60.9(17) . . . . ? C81 N3 C79 C80 20(2) . . . . ? C85 N3 C79 C80 -174.8(17) . . . . ? C83 N3 C81 C82 -170.6(11) . . . . ? C81' N3 C81 C82 -2.8(9) . . . . ? C79 N3 C81 C82 46(2) . . . . ? C79' N3 C81 C82 61.3(12) . . . . ? C85' N3 C81 C82 -50.1(12) . . . . ? C83' N3 C81 C82 133.9(11) . . . . ? C85 N3 C81 C82 -119.7(11) . . . . ? C81' N3 C83 C84 -107(2) . . . . ? C79 N3 C83 C84 97.0(10) . . . . ? C79' N3 C83 C84 50.2(12) . . . . ? C85' N3 C83 C84 169.7(10) . . . . ? C83' N3 C83 C84 -16.7(10) . . . . ? C81 N3 C83 C84 -72.0(12) . . . . ? C85 N3 C83 C84 -146.6(12) . . . . ? C83 N3 C85 C86 -131.9(12) . . . . ? C81' N3 C85 C86 59.8(10) . . . . ? C79 N3 C85 C86 -63.5(10) . . . . ? C79' N3 C85 C86 -71(2) . . . . ? C85' N3 C85 C86 4.6(9) . . . . ? C83' N3 C85 C86 180.0(9) . . . . ? C81 N3 C85 C86 111.8(10) . . . . ? C83 N3 C79' C80' 52(2) . . . . ? C81' N3 C79' C80' -135(2) . . . . ? C79 N3 C79' C80' -9.0(19) . . . . ? C85' N3 C79' C80' -71(2) . . . . ? C83' N3 C79' C80' 112(2) . . . . ? C81 N3 C79' C80' 177(2) . . . . ? C85 N3 C79' C80' 0(3) . . . . ? C83 N3 C81' C82' 25(2) . . . . ? C79 N3 C81' C82' 178.3(8) . . . . ? C79' N3 C81' C82' -135.1(9) . . . . ? C85' N3 C81' C82' 114.2(9) . . . . ? C83' N3 C81' C82' -59.5(9) . . . . ? C81 N3 C81' C82' -16.6(9) . . . . ? C85 N3 C81' C82' 58.0(9) . . . . ? C83 N3 C83' C84' 27.2(14) . . . . ? C81' N3 C83' C84' -171.3(14) . . . . ? C79 N3 C83' C84' -47.5(14) . . . . ? C79' N3 C83' C84' -96.4(14) . . . . ? C85' N3 C83' C84' 113(5) . . . . ? C81 N3 C83' C84' 152.0(14) . . . . ? C85 N3 C83' C84' 67.1(14) . . . . ? C83 N3 C85' C86' 54.0(11) . . . . ? C81' N3 C85' C86' -107.5(10) . . . . ? C79 N3 C85' C86' 131.5(9) . . . . ? C79' N3 C85' C86' -179.6(9) . . . . ? C83' N3 C85' C86' -29(5) . . . . ? C81 N3 C85' C86' -67.3(10) . . . . ? C85 N3 C85' C86' 17.7(8) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.531 _refine_diff_density_min -0.477 _refine_diff_density_rms 0.087 #===END data_[NEt4][8].0.5CH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 633573' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C69.50 H66 Cl9 N2 O8 P2 Ru2' _chemical_formula_sum 'C69.50 H66 Cl9 N2 O8 P2 Ru2' _chemical_formula_weight 1640.37 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 '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 62.9641(11) _cell_length_b 9.5138(2) _cell_length_c 24.0104(4) _cell_angle_alpha 90.00 _cell_angle_beta 93.6240(10) _cell_angle_gamma 90.00 _cell_volume 14354.1(5) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 5888 _cell_measurement_theta_min 2.8 _cell_measurement_theta_max 70.1 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.518 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6656 _exptl_absorpt_coefficient_mu 7.356 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.667 _exptl_absorpt_correction_T_max 0.895 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 53177 _diffrn_reflns_av_R_equivalents 0.0691 _diffrn_reflns_av_sigmaI/netI 0.0586 _diffrn_reflns_limit_h_min -72 _diffrn_reflns_limit_h_max 75 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 70.14 _reflns_number_total 13265 _reflns_number_gt 10456 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+7.4496P] 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 13265 _refine_ls_number_parameters 838 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0513 _refine_ls_R_factor_gt 0.0339 _refine_ls_wR_factor_ref 0.0870 _refine_ls_wR_factor_gt 0.0783 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _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 C1 C 0.03917(5) 0.7536(3) -0.00863(13) 0.0223(7) Uani 1 1 d . . . C2 C 0.05290(5) 0.7360(4) -0.05142(13) 0.0240(7) Uani 1 1 d . . . H2A H 0.0668 0.7744 -0.0477 0.029 Uiso 1 1 calc R . . C3 C 0.04628(5) 0.6626(4) -0.09954(13) 0.0271(7) Uani 1 1 d . . . H3A H 0.0557 0.6501 -0.1284 0.033 Uiso 1 1 calc R . . C4 C 0.02595(6) 0.6079(4) -0.10524(14) 0.0295(8) Uani 1 1 d . . . H4A H 0.0215 0.5570 -0.1379 0.035 Uiso 1 1 calc R . . C5 C 0.01216(6) 0.6272(4) -0.06346(15) 0.0329(8) Uani 1 1 d . . . H5A H -0.0019 0.5910 -0.0678 0.039 Uiso 1 1 calc R . . C6 C 0.01874(5) 0.6990(4) -0.01516(15) 0.0292(8) Uani 1 1 d . . . H6A H 0.0092 0.7109 0.0136 0.035 Uiso 1 1 calc R . . C7 C 0.04620(5) 1.0371(3) 0.03214(13) 0.0215(7) Uani 1 1 d . . . C8 C 0.03427(5) 1.0759(4) -0.01624(13) 0.0249(7) Uani 1 1 d . . . H8A H 0.0275 1.0061 -0.0394 0.030 Uiso 1 1 calc R . . C9 C 0.03228(5) 1.2182(4) -0.03053(14) 0.0293(8) Uani 1 1 d . . . H9A H 0.0243 1.2450 -0.0637 0.035 Uiso 1 1 calc R . . C10 C 0.04186(6) 1.3190(4) 0.00322(15) 0.0313(8) Uani 1 1 d . . . H10A H 0.0404 1.4153 -0.0067 0.038 Uiso 1 1 calc R . . C11 C 0.05359(6) 1.2816(4) 0.05151(17) 0.0355(9) Uani 1 1 d . . . H11A H 0.0601 1.3521 0.0748 0.043 Uiso 1 1 calc R . . C12 C 0.05582(6) 1.1404(4) 0.06609(15) 0.0295(8) Uani 1 1 d . . . H12A H 0.0639 1.1147 0.0992 0.035 Uiso 1 1 calc R . . C13 C 0.02819(5) 0.8286(4) 0.10283(13) 0.0244(7) Uani 1 1 d . . . C14 C 0.01520(5) 0.9385(4) 0.11700(14) 0.0310(8) Uani 1 1 d . . . H14A H 0.0170 1.0288 0.1010 0.037 Uiso 1 1 calc R . . C15 C -0.00049(6) 0.9175(5) 0.15461(16) 0.0432(11) Uani 1 1 d . . . H15A H -0.0095 0.9930 0.1639 0.052 Uiso 1 1 calc R . . C16 C -0.00292(6) 0.7876(5) 0.17808(15) 0.0455(11) Uani 1 1 d . . . H16A H -0.0137 0.7732 0.2035 0.055 Uiso 1 1 calc R . . C17 C 0.01020(6) 0.6774(5) 0.16506(15) 0.0409(10) Uani 1 1 d . . . H17A H 0.0086 0.5882 0.1821 0.049 Uiso 1 1 calc R . . C18 C 0.02576(5) 0.6966(4) 0.12705(15) 0.0313(8) Uani 1 1 d . . . H18A H 0.0347 0.6206 0.1177 0.038 Uiso 1 1 calc R . . C19 C 0.07292(5) 0.8940(3) 0.19465(12) 0.0184(6) Uani 1 1 d . . . C20 C 0.06865(5) 0.9763(3) 0.24072(13) 0.0212(7) Uani 1 1 d . . . C21 C 0.06340(5) 0.9141(4) 0.29094(13) 0.0238(7) Uani 1 1 d . . . C22 C 0.06158(5) 0.7691(4) 0.29426(13) 0.0242(7) Uani 1 1 d . . . C23 C 0.06405(5) 0.6873(3) 0.24700(14) 0.0231(7) Uani 1 1 d . . . C24 C 0.06965(5) 0.7466(3) 0.19699(13) 0.0197(7) Uani 1 1 d . . . C19' C 0.18404(5) 0.7642(3) 0.21033(12) 0.0182(6) Uani 1 1 d . . . C20' C 0.19547(5) 0.8319(3) 0.25388(13) 0.0192(6) Uani 1 1 d . . . C21' C 0.20467(5) 0.7571(3) 0.29958(12) 0.0202(7) Uani 1 1 d . . . C22' C 0.20200(5) 0.6128(3) 0.30240(12) 0.0200(7) Uani 1 1 d . . . C23' C 0.19017(5) 0.5434(3) 0.25957(12) 0.0178(6) Uani 1 1 d . . . C24' C 0.18114(5) 0.6159(3) 0.21369(12) 0.0178(6) Uani 1 1 d . . . C13' C 0.21902(5) 0.6873(3) 0.12495(13) 0.0208(7) Uani 1 1 d . . . C14' C 0.22254(5) 0.8315(4) 0.13446(13) 0.0230(7) Uani 1 1 d . . . H14B H 0.2141 0.8990 0.1141 0.028 Uiso 1 1 calc R . . C15' C 0.23828(5) 0.8751(4) 0.17333(14) 0.0272(7) Uani 1 1 d . . . H15B H 0.2408 0.9725 0.1792 0.033 Uiso 1 1 calc R . . C16' C 0.25033(5) 0.7764(4) 0.20380(15) 0.0315(8) Uani 1 1 d . . . H16B H 0.2612 0.8065 0.2305 0.038 Uiso 1 1 calc R . . C17' C 0.24666(5) 0.6343(4) 0.19550(14) 0.0296(8) Uani 1 1 d . . . H17B H 0.2548 0.5673 0.2170 0.036 Uiso 1 1 calc R . . C18' C 0.23114(5) 0.5891(4) 0.15607(13) 0.0244(7) Uani 1 1 d . . . H18B H 0.2288 0.4914 0.1503 0.029 Uiso 1 1 calc R . . C7' C 0.20224(5) 0.4479(3) 0.06348(13) 0.0212(7) Uani 1 1 d . . . C8' C 0.19227(5) 0.3446(3) 0.09401(13) 0.0249(7) Uani 1 1 d . . . H8'A H 0.1828 0.3710 0.1215 0.030 Uiso 1 1 calc R . . C9' C 0.19621(6) 0.2035(4) 0.08422(15) 0.0330(8) Uani 1 1 d . . . H9'A H 0.1895 0.1336 0.1052 0.040 Uiso 1 1 calc R . . C10' C 0.20986(6) 0.1642(4) 0.04398(15) 0.0357(9) Uani 1 1 d . . . H10B H 0.2123 0.0675 0.0368 0.043 Uiso 1 1 calc R . . C11' C 0.21996(6) 0.2660(4) 0.01422(15) 0.0325(8) Uani 1 1 d . . . H11B H 0.2295 0.2390 -0.0131 0.039 Uiso 1 1 calc R . . C12' C 0.21630(5) 0.4076(4) 0.02396(14) 0.0268(7) Uani 1 1 d . . . H12B H 0.2234 0.4771 0.0036 0.032 Uiso 1 1 calc R . . C1' C 0.20245(5) 0.7155(3) 0.00934(12) 0.0199(6) Uani 1 1 d . . . C2' C 0.22126(5) 0.7850(4) -0.00109(14) 0.0248(7) Uani 1 1 d . . . H2'A H 0.2321 0.7954 0.0280 0.030 Uiso 1 1 calc R . . C3' C 0.22426(6) 0.8393(4) -0.05390(14) 0.0294(8) Uani 1 1 d . . . H3'A H 0.2371 0.8875 -0.0605 0.035 Uiso 1 1 calc R . . C4' C 0.20864(6) 0.8234(4) -0.09679(14) 0.0280(8) Uani 1 1 d . . . H4'A H 0.2107 0.8600 -0.1328 0.034 Uiso 1 1 calc R . . C5' C 0.19001(6) 0.7540(4) -0.08667(14) 0.0265(7) Uani 1 1 d . . . H5'A H 0.1793 0.7427 -0.1159 0.032 Uiso 1 1 calc R . . C6' C 0.18687(5) 0.7007(3) -0.03415(13) 0.0230(7) Uani 1 1 d . . . H6'A H 0.1740 0.6536 -0.0277 0.028 Uiso 1 1 calc R . . C26' C 0.15076(5) 0.5500(3) 0.05878(13) 0.0211(7) Uani 1 1 d . . . C27' C 0.15802(5) 0.8285(3) 0.05169(13) 0.0228(7) Uani 1 1 d . . . C26 C 0.08631(5) 0.6353(4) 0.04295(13) 0.0248(7) Uani 1 1 d . A . C27 C 0.09436(5) 0.9088(4) 0.03325(13) 0.0254(7) Uani 1 1 d . A . C25 C 0.11452(5) 0.7564(3) 0.12435(12) 0.0213(6) Uani 0.50 1 d P A 1 N1' N 0.11452(5) 0.7564(3) 0.12435(12) 0.0213(6) Uani 0.50 1 d P A 2 C54 C 0.11662(5) 1.0536(3) 0.33637(13) 0.0218(7) Uani 1 1 d . . . H54A H 0.1018 1.0351 0.3355 0.026 Uiso 1 1 calc R . . C55 C 0.12610(5) 1.1883(3) 0.36075(13) 0.0235(7) Uani 1 1 d . . . H55A H 0.1354 1.2322 0.3338 0.028 Uiso 1 1 calc R . . H55B H 0.1349 1.1672 0.3954 0.028 Uiso 1 1 calc R . . C56 C 0.10814(6) 1.2896(4) 0.37355(15) 0.0283(8) Uani 1 1 d . . . H56A H 0.0998 1.3128 0.3384 0.034 Uiso 1 1 calc R . . H56B H 0.0985 1.2427 0.3987 0.034 Uiso 1 1 calc R . . C57 C 0.11656(7) 1.4251(4) 0.40084(16) 0.0381(9) Uani 1 1 d . . . H57A H 0.1046 1.4865 0.4085 0.057 Uiso 1 1 calc R . . H57B H 0.1258 1.4732 0.3756 0.057 Uiso 1 1 calc R . . H57C H 0.1247 1.4028 0.4359 0.057 Uiso 1 1 calc R . . C58 C 0.14970(5) 0.9137(4) 0.35722(13) 0.0229(7) Uani 1 1 d . . . H58A H 0.1582 0.9994 0.3658 0.027 Uiso 1 1 calc R . . H58B H 0.1592 0.8437 0.3412 0.027 Uiso 1 1 calc R . . C59 C 0.14217(5) 0.8552(4) 0.41174(13) 0.0257(7) Uani 1 1 d . . . H59A H 0.1319 0.7777 0.4037 0.031 Uiso 1 1 calc R . . H59B H 0.1348 0.9299 0.4319 0.031 Uiso 1 1 calc R . . C60 C 0.16134(6) 0.8007(4) 0.44829(14) 0.0296(8) Uani 1 1 d . . . H60A H 0.1728 0.8722 0.4495 0.036 Uiso 1 1 calc R . . H60B H 0.1570 0.7868 0.4869 0.036 Uiso 1 1 calc R . . C61 C 0.16990(6) 0.6636(4) 0.42684(15) 0.0334(8) Uani 1 1 d . . . H61A H 0.1822 0.6335 0.4511 0.050 Uiso 1 1 calc R . . H61B H 0.1743 0.6770 0.3888 0.050 Uiso 1 1 calc R . . H61C H 0.1588 0.5916 0.4268 0.050 Uiso 1 1 calc R . . C62 C 0.11939(5) 0.8200(3) 0.29568(13) 0.0197(6) Uani 1 1 d . . . H62A H 0.1115 0.7886 0.3278 0.024 Uiso 1 1 calc R . . H62B H 0.1087 0.8477 0.2656 0.024 Uiso 1 1 calc R . . C63 C 0.13180(5) 0.6956(3) 0.27524(14) 0.0230(7) Uani 1 1 d . . . H63A H 0.1417 0.6600 0.3056 0.028 Uiso 1 1 calc R . . H63B H 0.1402 0.7245 0.2437 0.028 Uiso 1 1 calc R . . C64 C 0.11608(5) 0.5810(3) 0.25640(14) 0.0238(7) Uani 1 1 d . . . H64A H 0.1066 0.6169 0.2252 0.029 Uiso 1 1 calc R . . H64B H 0.1072 0.5573 0.2876 0.029 Uiso 1 1 calc R . . C65 C 0.12719(6) 0.4479(4) 0.23757(15) 0.0309(8) Uani 1 1 d . . . H65A H 0.1165 0.3772 0.2259 0.046 Uiso 1 1 calc R . . H65B H 0.1364 0.4109 0.2686 0.046 Uiso 1 1 calc R . . H65C H 0.1358 0.4703 0.2061 0.046 Uiso 1 1 calc R . . C66 C 0.14314(5) 1.0123(3) 0.26403(12) 0.0202(6) Uani 1 1 d . . . H66A H 0.1518 1.0937 0.2776 0.024 Uiso 1 1 calc R . . H66B H 0.1531 0.9410 0.2506 0.024 Uiso 1 1 calc R . . C67 C 0.12871(5) 1.0603(3) 0.21489(13) 0.0229(7) Uani 1 1 d . . . H67A H 0.1188 1.1329 0.2272 0.027 Uiso 1 1 calc R . . H67B H 0.1202 0.9798 0.1996 0.027 Uiso 1 1 calc R . . C68 C 0.14221(6) 1.1208(4) 0.16966(13) 0.0264(7) Uani 1 1 d . . . H68A H 0.1505 1.2020 0.1851 0.032 Uiso 1 1 calc R . . H68B H 0.1524 1.0485 0.1585 0.032 Uiso 1 1 calc R . . C69 C 0.12849(7) 1.1678(4) 0.11846(15) 0.0378(9) Uani 1 1 d . . . H69A H 0.1376 1.2051 0.0904 0.057 Uiso 1 1 calc R . . H69B H 0.1186 1.2411 0.1292 0.057 Uiso 1 1 calc R . . H69C H 0.1204 1.0874 0.1029 0.057 Uiso 1 1 calc R . . Cl1 Cl 0.070923(13) 1.15753(8) 0.23466(3) 0.02675(17) Uani 1 1 d . . . Cl2 Cl 0.059365(13) 1.01864(10) 0.34848(3) 0.03147(19) Uani 1 1 d . . . Cl3 Cl 0.057600(14) 0.68958(10) 0.35753(3) 0.0340(2) Uani 1 1 d . . . Cl4 Cl 0.060173(13) 0.50637(9) 0.24879(3) 0.02980(18) Uani 1 1 d . . . Cl1' Cl 0.198613(12) 1.01335(8) 0.24905(3) 0.02181(16) Uani 1 1 d . . . Cl2' Cl 0.219628(14) 0.84442(9) 0.35179(3) 0.03207(19) Uani 1 1 d . . . Cl3' Cl 0.213932(12) 0.51893(8) 0.35747(3) 0.02479(17) Uani 1 1 d . . . Cl4' Cl 0.187113(13) 0.36170(8) 0.26102(3) 0.02428(17) Uani 1 1 d . . . N1 N 0.13213(5) 0.7330(3) 0.13072(11) 0.0198(6) Uani 0.50 1 d P A 1 C25' C 0.13213(5) 0.7330(3) 0.13072(11) 0.0198(6) Uani 0.50 1 d P A 2 N2 N 0.13222(4) 0.9502(3) 0.31346(10) 0.0197(5) Uani 1 1 d . . . O1 O 0.07959(3) 0.9490(2) 0.14809(8) 0.0202(5) Uani 1 1 d . A . O2 O 0.07252(3) 0.6701(2) 0.15197(9) 0.0209(5) Uani 1 1 d . A . O1' O 0.17609(3) 0.8301(2) 0.16514(8) 0.0185(4) Uani 1 1 d . A . O2' O 0.17013(3) 0.5519(2) 0.17202(8) 0.0193(4) Uani 1 1 d . A . O3' O 0.14253(4) 0.4669(3) 0.03146(9) 0.0294(5) Uani 1 1 d . . . O4' O 0.15406(4) 0.9165(3) 0.02081(10) 0.0333(6) Uani 1 1 d . . . O3 O 0.08848(4) 0.5359(3) 0.01779(10) 0.0337(6) Uani 1 1 d . . . O4 O 0.10128(4) 0.9732(3) -0.00104(10) 0.0342(6) Uani 1 1 d . . . P1 P 0.048686(12) 0.85267(9) 0.05334(3) 0.01930(17) Uani 1 1 d . A . P1' P 0.197359(12) 0.63426(8) 0.07613(3) 0.01743(16) Uani 1 1 d . A . Ru1 Ru 0.083440(4) 0.79411(3) 0.088943(9) 0.01854(7) Uani 1 1 d . . . Ru1' Ru 0.163360(4) 0.68863(2) 0.106344(9) 0.01665(6) Uani 1 1 d . . . Cl9 Cl 0.02146(3) 0.2819(2) 0.17682(9) 0.0461(5) Uani 0.50 1 d P . . Cl10 Cl 0.01042(4) 0.2505(3) 0.23850(11) 0.0963(9) Uani 0.50 1 d P . 1 C70 C 0.01042(4) 0.2505(3) 0.23850(11) 0.0963(9) Uani 0.50 1 d P . 2 H70A H 0.0158 0.1551 0.2481 0.116 Uiso 0.50 1 calc PR . 2 H70B H 0.0187 0.3140 0.2644 0.116 Uiso 0.50 1 calc PR . 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 C1 0.0201(17) 0.0237(18) 0.0225(16) -0.0002(12) -0.0027(13) 0.0012(14) C2 0.0223(17) 0.0259(19) 0.0234(17) 0.0002(13) -0.0011(13) -0.0041(14) C3 0.0265(18) 0.034(2) 0.0214(17) -0.0005(13) 0.0025(13) 0.0012(15) C4 0.0294(19) 0.032(2) 0.0264(18) -0.0059(14) -0.0060(14) -0.0025(16) C5 0.0196(18) 0.043(2) 0.036(2) -0.0082(16) -0.0054(15) -0.0054(16) C6 0.0192(17) 0.037(2) 0.0306(19) -0.0062(15) -0.0008(14) -0.0009(15) C7 0.0167(16) 0.0244(18) 0.0234(16) 0.0018(12) 0.0026(12) 0.0011(13) C8 0.0214(17) 0.031(2) 0.0226(16) -0.0014(13) 0.0015(13) 0.0045(14) C9 0.0247(18) 0.038(2) 0.0255(17) 0.0095(14) 0.0044(14) 0.0088(16) C10 0.0287(19) 0.028(2) 0.037(2) 0.0077(15) 0.0032(15) 0.0035(16) C11 0.034(2) 0.026(2) 0.045(2) 0.0030(16) -0.0086(17) 0.0001(16) C12 0.0272(19) 0.027(2) 0.0332(19) 0.0024(14) -0.0079(15) 0.0001(15) C13 0.0163(16) 0.036(2) 0.0204(16) -0.0015(13) -0.0031(12) -0.0071(14) C14 0.0231(18) 0.043(2) 0.0272(18) -0.0082(15) 0.0008(14) 0.0000(16) C15 0.026(2) 0.071(3) 0.033(2) -0.019(2) 0.0046(16) 0.000(2) C16 0.024(2) 0.091(4) 0.0220(19) -0.008(2) 0.0035(15) -0.014(2) C17 0.027(2) 0.065(3) 0.030(2) 0.0104(18) -0.0048(16) -0.023(2) C18 0.0219(18) 0.040(2) 0.0306(19) 0.0044(15) -0.0071(14) -0.0109(16) C19 0.0136(15) 0.0210(17) 0.0200(15) 0.0007(12) -0.0032(12) 0.0012(13) C20 0.0156(15) 0.0217(18) 0.0258(16) -0.0006(12) -0.0019(12) 0.0027(13) C21 0.0171(16) 0.032(2) 0.0228(16) -0.0053(13) 0.0027(13) 0.0024(14) C22 0.0193(16) 0.032(2) 0.0213(16) 0.0045(13) 0.0027(13) -0.0031(14) C23 0.0168(16) 0.0240(18) 0.0287(17) 0.0030(13) 0.0025(13) -0.0014(13) C24 0.0128(15) 0.0218(17) 0.0241(16) -0.0017(12) -0.0014(12) 0.0012(13) C19' 0.0165(15) 0.0184(17) 0.0200(15) 0.0002(11) 0.0032(12) 0.0019(12) C20' 0.0164(16) 0.0182(17) 0.0234(16) 0.0009(12) 0.0045(12) 0.0011(13) C21' 0.0182(16) 0.0230(18) 0.0193(15) -0.0038(12) -0.0001(12) -0.0027(13) C22' 0.0170(16) 0.0240(18) 0.0187(15) 0.0021(12) -0.0007(12) 0.0052(13) C23' 0.0194(16) 0.0127(16) 0.0216(15) -0.0010(11) 0.0036(12) 0.0004(12) C24' 0.0137(15) 0.0185(17) 0.0214(15) -0.0017(12) 0.0021(12) 0.0001(12) C13' 0.0123(15) 0.0299(19) 0.0206(16) -0.0002(12) 0.0036(12) -0.0004(13) C14' 0.0167(16) 0.0282(19) 0.0244(16) -0.0008(13) 0.0034(12) 0.0012(14) C15' 0.0205(17) 0.031(2) 0.0309(18) -0.0061(14) 0.0075(14) -0.0064(15) C16' 0.0160(17) 0.048(2) 0.0297(19) -0.0042(15) -0.0003(14) -0.0052(16) C17' 0.0215(18) 0.041(2) 0.0259(18) 0.0020(15) -0.0012(14) 0.0047(16) C18' 0.0204(17) 0.0288(19) 0.0241(16) 0.0026(13) 0.0018(13) 0.0020(14) C7' 0.0191(16) 0.0220(18) 0.0221(16) -0.0003(12) -0.0014(12) 0.0049(13) C8' 0.0267(18) 0.0234(18) 0.0246(17) -0.0011(13) 0.0021(13) 0.0027(14) C9' 0.042(2) 0.023(2) 0.035(2) 0.0030(14) 0.0054(16) 0.0039(16) C10' 0.048(2) 0.024(2) 0.035(2) -0.0026(14) 0.0033(17) 0.0108(17) C11' 0.035(2) 0.031(2) 0.0317(19) -0.0020(15) 0.0050(16) 0.0137(17) C12' 0.0275(18) 0.0273(19) 0.0256(17) -0.0007(13) 0.0005(14) 0.0041(15) C1' 0.0224(16) 0.0185(17) 0.0191(15) 0.0016(11) 0.0037(12) 0.0043(13) C2' 0.0219(17) 0.0270(19) 0.0257(17) 0.0014(13) 0.0031(13) 0.0022(14) C3' 0.032(2) 0.027(2) 0.0298(18) 0.0027(14) 0.0107(15) 0.0011(16) C4' 0.036(2) 0.027(2) 0.0218(17) 0.0038(13) 0.0078(14) 0.0065(16) C5' 0.0309(19) 0.0263(19) 0.0224(17) -0.0027(13) 0.0011(14) 0.0068(15) C6' 0.0216(17) 0.0238(18) 0.0239(16) -0.0011(12) 0.0043(13) 0.0011(14) C26' 0.0187(16) 0.0227(18) 0.0219(16) 0.0055(13) 0.0007(12) 0.0016(14) C27' 0.0203(17) 0.0234(18) 0.0248(17) -0.0022(13) 0.0029(13) 0.0010(14) C26 0.0175(16) 0.032(2) 0.0243(17) 0.0024(14) 0.0003(13) -0.0027(14) C27 0.0200(17) 0.031(2) 0.0251(17) -0.0026(14) -0.0025(13) -0.0014(15) C25 0.0166(16) 0.0250(17) 0.0221(15) 0.0010(11) -0.0005(11) 0.0029(12) N1' 0.0166(16) 0.0250(17) 0.0221(15) 0.0010(11) -0.0005(11) 0.0029(12) C54 0.0153(16) 0.0229(18) 0.0272(16) -0.0028(13) 0.0032(12) 0.0035(13) C55 0.0197(16) 0.0273(19) 0.0235(16) -0.0010(13) 0.0004(13) -0.0006(14) C56 0.0290(19) 0.0248(19) 0.0314(18) -0.0046(14) 0.0049(14) 0.0009(15) C57 0.047(2) 0.035(2) 0.032(2) -0.0067(15) 0.0026(17) -0.0013(19) C58 0.0188(16) 0.0266(19) 0.0226(16) 0.0006(13) -0.0035(13) 0.0020(14) C59 0.0267(18) 0.0289(19) 0.0217(17) 0.0010(13) 0.0021(13) 0.0041(15) C60 0.032(2) 0.030(2) 0.0262(18) 0.0035(14) -0.0046(14) 0.0005(16) C61 0.030(2) 0.036(2) 0.033(2) 0.0089(15) 0.0005(15) 0.0082(17) C62 0.0170(15) 0.0206(17) 0.0211(16) -0.0002(12) -0.0006(12) -0.0025(13) C63 0.0222(17) 0.0205(18) 0.0264(17) 0.0004(12) 0.0015(13) 0.0028(14) C64 0.0221(17) 0.0215(18) 0.0279(17) 0.0011(13) 0.0033(13) 0.0014(14) C65 0.033(2) 0.0220(19) 0.039(2) -0.0017(14) 0.0102(16) -0.0011(15) C66 0.0172(16) 0.0207(17) 0.0232(16) 0.0006(12) 0.0044(12) -0.0002(13) C67 0.0242(17) 0.0197(17) 0.0246(16) -0.0005(12) 0.0007(13) 0.0003(14) C68 0.0314(19) 0.0227(18) 0.0256(17) 0.0030(13) 0.0045(14) 0.0014(15) C69 0.051(2) 0.036(2) 0.0254(19) 0.0043(15) -0.0044(17) -0.0062(19) Cl1 0.0284(4) 0.0214(4) 0.0303(4) -0.0032(3) 0.0001(3) 0.0037(3) Cl2 0.0277(4) 0.0402(5) 0.0272(4) -0.0104(3) 0.0072(3) -0.0014(4) Cl3 0.0349(5) 0.0430(5) 0.0248(4) 0.0060(3) 0.0091(3) -0.0012(4) Cl4 0.0312(4) 0.0244(4) 0.0343(4) 0.0051(3) 0.0060(3) -0.0042(3) Cl1' 0.0210(4) 0.0171(4) 0.0269(4) -0.0014(3) -0.0015(3) -0.0017(3) Cl2' 0.0404(5) 0.0272(5) 0.0267(4) -0.0011(3) -0.0132(3) -0.0060(4) Cl3' 0.0258(4) 0.0257(4) 0.0221(4) 0.0031(3) -0.0041(3) 0.0036(3) Cl4' 0.0290(4) 0.0178(4) 0.0254(4) 0.0019(3) -0.0034(3) 0.0009(3) N1 0.0192(16) 0.0174(15) 0.0225(15) -0.0018(11) 0.0002(11) 0.0006(12) C25' 0.0192(16) 0.0174(15) 0.0225(15) -0.0018(11) 0.0002(11) 0.0006(12) N2 0.0174(13) 0.0219(15) 0.0195(13) -0.0001(10) -0.0014(10) -0.0002(11) O1 0.0198(11) 0.0208(12) 0.0201(11) 0.0000(8) 0.0013(8) -0.0008(9) O2 0.0208(12) 0.0205(12) 0.0214(11) 0.0004(8) 0.0022(9) -0.0014(9) O1' 0.0208(11) 0.0149(11) 0.0192(11) -0.0014(8) -0.0033(8) 0.0013(9) O2' 0.0216(11) 0.0168(11) 0.0192(11) -0.0005(8) -0.0020(8) 0.0000(9) O3' 0.0301(13) 0.0303(14) 0.0274(12) -0.0059(10) -0.0023(10) -0.0044(11) O4' 0.0381(15) 0.0300(15) 0.0318(13) 0.0103(11) 0.0034(11) 0.0074(11) O3 0.0357(15) 0.0314(15) 0.0343(14) -0.0100(11) 0.0030(11) 0.0016(12) O4 0.0326(14) 0.0428(16) 0.0274(13) 0.0079(11) 0.0034(10) -0.0083(12) P1 0.0147(4) 0.0232(4) 0.0198(4) -0.0008(3) -0.0004(3) -0.0006(3) P1' 0.0150(4) 0.0189(4) 0.0183(4) 0.0007(3) 0.0006(3) 0.0016(3) Ru1 0.01600(13) 0.02147(14) 0.01796(12) -0.00050(9) -0.00057(9) -0.00096(10) Ru1' 0.01533(12) 0.01779(13) 0.01664(12) 0.00032(8) -0.00039(9) 0.00099(9) Cl9 0.0446(11) 0.0415(12) 0.0499(12) -0.0002(8) -0.0157(9) 0.0024(9) Cl10 0.0830(17) 0.134(2) 0.0730(16) 0.0035(15) 0.0139(13) -0.0511(16) C70 0.0830(17) 0.134(2) 0.0730(16) 0.0035(15) 0.0139(13) -0.0511(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.387(5) . ? C1 C2 1.394(5) . ? C1 P1 1.830(3) . ? C2 C3 1.391(5) . ? C2 H2A 0.9500 . ? C3 C4 1.381(5) . ? C3 H3A 0.9500 . ? C4 C5 1.380(5) . ? C4 H4A 0.9500 . ? C5 C6 1.387(5) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C12 1.391(5) . ? C7 C8 1.393(4) . ? C7 P1 1.831(3) . ? C8 C9 1.401(5) . ? C8 H8A 0.9500 . ? C9 C10 1.370(5) . ? C9 H9A 0.9500 . ? C10 C11 1.381(5) . ? C10 H10A 0.9500 . ? C11 C12 1.393(5) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C14 1.383(5) . ? C13 C18 1.396(5) . ? C13 P1 1.823(3) . ? C14 C15 1.394(5) . ? C14 H14A 0.9500 . ? C15 C16 1.371(6) . ? C15 H15A 0.9500 . ? C16 C17 1.383(6) . ? C16 H16A 0.9500 . ? C17 C18 1.393(5) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 O1 1.326(4) . ? C19 C20 1.395(4) . ? C19 C24 1.419(5) . ? C20 C21 1.401(4) . ? C20 Cl1 1.737(3) . ? C21 C22 1.387(5) . ? C21 Cl2 1.734(3) . ? C22 C23 1.392(5) . ? C22 Cl3 1.729(3) . ? C23 C24 1.392(4) . ? C23 Cl4 1.740(3) . ? C24 O2 1.325(4) . ? C19' O1' 1.324(4) . ? C19' C20' 1.389(4) . ? C19' C24' 1.426(4) . ? C20' C21' 1.402(4) . ? C20' Cl1' 1.742(3) . ? C21' C22' 1.385(5) . ? C21' Cl2' 1.732(3) . ? C22' C23' 1.397(4) . ? C22' Cl3' 1.728(3) . ? C23' C24' 1.390(4) . ? C23' Cl4' 1.740(3) . ? C24' O2' 1.328(4) . ? C13' C18' 1.394(4) . ? C13' C14' 1.406(5) . ? C13' P1' 1.813(3) . ? C14' C15' 1.382(5) . ? C14' H14B 0.9500 . ? C15' C16' 1.386(5) . ? C15' H15B 0.9500 . ? C16' C17' 1.384(5) . ? C16' H16B 0.9500 . ? C17' C18' 1.386(5) . ? C17' H17B 0.9500 . ? C18' H18B 0.9500 . ? C7' C12' 1.392(4) . ? C7' C8' 1.399(5) . ? C7' P1' 1.828(3) . ? C8' C9' 1.388(5) . ? C8' H8'A 0.9500 . ? C9' C10' 1.385(5) . ? C9' H9'A 0.9500 . ? C10' C11' 1.382(5) . ? C10' H10B 0.9500 . ? C11' C12' 1.390(5) . ? C11' H11B 0.9500 . ? C12' H12B 0.9500 . ? C1' C2' 1.393(5) . ? C1' C6' 1.394(4) . ? C1' P1' 1.827(3) . ? C2' C3' 1.393(5) . ? C2' H2'A 0.9500 . ? C3' C4' 1.386(5) . ? C3' H3'A 0.9500 . ? C4' C5' 1.381(5) . ? C4' H4'A 0.9500 . ? C5' C6' 1.385(5) . ? C5' H5'A 0.9500 . ? C6' H6'A 0.9500 . ? C26' O3' 1.132(4) . ? C26' Ru1' 1.887(3) . ? C27' O4' 1.135(4) . ? C27' Ru1' 1.884(3) . ? C26 O3 1.136(4) . ? C26 Ru1 1.886(4) . ? C27 O4 1.135(4) . ? C27 Ru1 1.889(3) . ? C25 N1 1.132(4) . ? C25 Ru1 2.114(3) . ? C54 C55 1.515(4) . ? C54 N2 1.519(4) . ? C54 H54A 0.9500 . ? C55 C56 1.532(5) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.526(5) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 N2 1.513(4) . ? C58 C59 1.525(4) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.537(5) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 C61 1.514(5) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 C63 1.517(4) . ? C62 N2 1.524(4) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.522(4) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.529(5) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 C67 1.513(4) . ? C66 N2 1.528(4) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.533(4) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C69 1.524(5) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? N1 Ru1' 2.129(3) . ? O1 Ru1 2.071(2) . ? O2 Ru1 2.070(2) . ? O1' Ru1' 2.074(2) . ? O2' Ru1' 2.067(2) . ? P1 Ru1 2.3650(8) . ? P1' Ru1' 2.3607(8) . ? Cl9 Cl10 1.701(3) . ? Cl10 Cl10 1.456(5) 2 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 C1 C2 119.0(3) . . ? C6 C1 P1 122.6(3) . . ? C2 C1 P1 118.4(2) . . ? C3 C2 C1 120.4(3) . . ? C3 C2 H2A 119.8 . . ? C1 C2 H2A 119.8 . . ? C4 C3 C2 119.9(3) . . ? C4 C3 H3A 120.0 . . ? C2 C3 H3A 120.0 . . ? C5 C4 C3 120.0(3) . . ? C5 C4 H4A 120.0 . . ? C3 C4 H4A 120.0 . . ? C4 C5 C6 120.4(3) . . ? C4 C5 H5A 119.8 . . ? C6 C5 H5A 119.8 . . ? C5 C6 C1 120.3(3) . . ? C5 C6 H6A 119.8 . . ? C1 C6 H6A 119.8 . . ? C12 C7 C8 119.6(3) . . ? C12 C7 P1 119.2(2) . . ? C8 C7 P1 121.2(3) . . ? C7 C8 C9 119.7(3) . . ? C7 C8 H8A 120.1 . . ? C9 C8 H8A 120.1 . . ? C10 C9 C8 120.1(3) . . ? C10 C9 H9A 119.9 . . ? C8 C9 H9A 119.9 . . ? C9 C10 C11 120.6(3) . . ? C9 C10 H10A 119.7 . . ? C11 C10 H10A 119.7 . . ? C10 C11 C12 120.0(3) . . ? C10 C11 H11A 120.0 . . ? C12 C11 H11A 120.0 . . ? C7 C12 C11 120.0(3) . . ? C7 C12 H12A 120.0 . . ? C11 C12 H12A 120.0 . . ? C14 C13 C18 119.7(3) . . ? C14 C13 P1 121.3(3) . . ? C18 C13 P1 119.0(3) . . ? C13 C14 C15 120.3(4) . . ? C13 C14 H14A 119.8 . . ? C15 C14 H14A 119.8 . . ? C16 C15 C14 119.9(4) . . ? C16 C15 H15A 120.1 . . ? C14 C15 H15A 120.1 . . ? C15 C16 C17 120.4(4) . . ? C15 C16 H16A 119.8 . . ? C17 C16 H16A 119.8 . . ? C16 C17 C18 120.3(4) . . ? C16 C17 H17A 119.9 . . ? C18 C17 H17A 119.9 . . ? C17 C18 C13 119.4(4) . . ? C17 C18 H18A 120.3 . . ? C13 C18 H18A 120.3 . . ? O1 C19 C20 122.3(3) . . ? O1 C19 C24 118.5(3) . . ? C20 C19 C24 119.2(3) . . ? C19 C20 C21 120.8(3) . . ? C19 C20 Cl1 118.0(2) . . ? C21 C20 Cl1 121.1(2) . . ? C22 C21 C20 119.6(3) . . ? C22 C21 Cl2 120.5(2) . . ? C20 C21 Cl2 119.8(3) . . ? C21 C22 C23 119.7(3) . . ? C21 C22 Cl3 120.2(3) . . ? C23 C22 Cl3 120.1(3) . . ? C24 C23 C22 121.6(3) . . ? C24 C23 Cl4 117.7(3) . . ? C22 C23 Cl4 120.6(3) . . ? O2 C24 C23 122.5(3) . . ? O2 C24 C19 118.9(3) . . ? C23 C24 C19 118.6(3) . . ? O1' C19' C20' 123.3(3) . . ? O1' C19' C24' 118.2(3) . . ? C20' C19' C24' 118.6(3) . . ? C19' C20' C21' 121.5(3) . . ? C19' C20' Cl1' 117.7(2) . . ? C21' C20' Cl1' 120.8(2) . . ? C22' C21' C20' 119.7(3) . . ? C22' C21' Cl2' 120.1(2) . . ? C20' C21' Cl2' 120.2(2) . . ? C21' C22' C23' 119.6(3) . . ? C21' C22' Cl3' 120.1(2) . . ? C23' C22' Cl3' 120.3(2) . . ? C24' C23' C22' 121.4(3) . . ? C24' C23' Cl4' 117.9(2) . . ? C22' C23' Cl4' 120.6(2) . . ? O2' C24' C23' 122.5(3) . . ? O2' C24' C19' 118.2(3) . . ? C23' C24' C19' 119.2(3) . . ? C18' C13' C14' 119.5(3) . . ? C18' C13' P1' 121.6(3) . . ? C14' C13' P1' 118.7(2) . . ? C15' C14' C13' 120.1(3) . . ? C15' C14' H14B 120.0 . . ? C13' C14' H14B 120.0 . . ? C14' C15' C16' 119.9(3) . . ? C14' C15' H15B 120.0 . . ? C16' C15' H15B 120.0 . . ? C17' C16' C15' 120.3(3) . . ? C17' C16' H16B 119.9 . . ? C15' C16' H16B 119.9 . . ? C16' C17' C18' 120.4(3) . . ? C16' C17' H17B 119.8 . . ? C18' C17' H17B 119.8 . . ? C17' C18' C13' 119.8(3) . . ? C17' C18' H18B 120.1 . . ? C13' C18' H18B 120.1 . . ? C12' C7' C8' 119.3(3) . . ? C12' C7' P1' 120.1(3) . . ? C8' C7' P1' 120.6(2) . . ? C9' C8' C7' 120.0(3) . . ? C9' C8' H8'A 120.0 . . ? C7' C8' H8'A 120.0 . . ? C10' C9' C8' 120.4(3) . . ? C10' C9' H9'A 119.8 . . ? C8' C9' H9'A 119.8 . . ? C11' C10' C9' 119.8(3) . . ? C11' C10' H10B 120.1 . . ? C9' C10' H10B 120.1 . . ? C10' C11' C12' 120.4(3) . . ? C10' C11' H11B 119.8 . . ? C12' C11' H11B 119.8 . . ? C11' C12' C7' 120.1(3) . . ? C11' C12' H12B 119.9 . . ? C7' C12' H12B 119.9 . . ? C2' C1' C6' 118.6(3) . . ? C2' C1' P1' 123.8(2) . . ? C6' C1' P1' 117.5(2) . . ? C1' C2' C3' 120.4(3) . . ? C1' C2' H2'A 119.8 . . ? C3' C2' H2'A 119.8 . . ? C4' C3' C2' 120.3(3) . . ? C4' C3' H3'A 119.8 . . ? C2' C3' H3'A 119.8 . . ? C5' C4' C3' 119.5(3) . . ? C5' C4' H4'A 120.3 . . ? C3' C4' H4'A 120.3 . . ? C4' C5' C6' 120.4(3) . . ? C4' C5' H5'A 119.8 . . ? C6' C5' H5'A 119.8 . . ? C5' C6' C1' 120.8(3) . . ? C5' C6' H6'A 119.6 . . ? C1' C6' H6'A 119.6 . . ? O3' C26' Ru1' 177.3(3) . . ? O4' C27' Ru1' 176.1(3) . . ? O3 C26 Ru1 176.2(3) . . ? O4 C27 Ru1 177.3(3) . . ? N1 C25 Ru1 164.1(3) . . ? C55 C54 N2 116.1(3) . . ? C55 C54 H54A 122.0 . . ? N2 C54 H54A 122.0 . . ? C54 C55 C56 109.3(3) . . ? C54 C55 H55A 109.8 . . ? C56 C55 H55A 109.8 . . ? C54 C55 H55B 109.8 . . ? C56 C55 H55B 109.8 . . ? H55A C55 H55B 108.3 . . ? C57 C56 C55 112.1(3) . . ? C57 C56 H56A 109.2 . . ? C55 C56 H56A 109.2 . . ? C57 C56 H56B 109.2 . . ? C55 C56 H56B 109.2 . . ? H56A C56 H56B 107.9 . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? N2 C58 C59 115.3(3) . . ? N2 C58 H58A 108.4 . . ? C59 C58 H58A 108.4 . . ? N2 C58 H58B 108.4 . . ? C59 C58 H58B 108.4 . . ? H58A C58 H58B 107.5 . . ? C58 C59 C60 109.7(3) . . ? C58 C59 H59A 109.7 . . ? C60 C59 H59A 109.7 . . ? C58 C59 H59B 109.7 . . ? C60 C59 H59B 109.7 . . ? H59A C59 H59B 108.2 . . ? C61 C60 C59 112.3(3) . . ? C61 C60 H60A 109.1 . . ? C59 C60 H60A 109.1 . . ? C61 C60 H60B 109.1 . . ? C59 C60 H60B 109.1 . . ? H60A C60 H60B 107.9 . . ? C60 C61 H61A 109.5 . . ? C60 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C60 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C63 C62 N2 116.7(3) . . ? C63 C62 H62A 108.1 . . ? N2 C62 H62A 108.1 . . ? C63 C62 H62B 108.1 . . ? N2 C62 H62B 108.1 . . ? H62A C62 H62B 107.3 . . ? C62 C63 C64 108.4(3) . . ? C62 C63 H63A 110.0 . . ? C64 C63 H63A 110.0 . . ? C62 C63 H63B 110.0 . . ? C64 C63 H63B 110.0 . . ? H63A C63 H63B 108.4 . . ? C63 C64 C65 112.3(3) . . ? C63 C64 H64A 109.1 . . ? C65 C64 H64A 109.1 . . ? C63 C64 H64B 109.1 . . ? C65 C64 H64B 109.1 . . ? H64A C64 H64B 107.9 . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C67 C66 N2 116.4(3) . . ? C67 C66 H66A 108.2 . . ? N2 C66 H66A 108.2 . . ? C67 C66 H66B 108.2 . . ? N2 C66 H66B 108.2 . . ? H66A C66 H66B 107.3 . . ? C66 C67 C68 109.5(3) . . ? C66 C67 H67A 109.8 . . ? C68 C67 H67A 109.8 . . ? C66 C67 H67B 109.8 . . ? C68 C67 H67B 109.8 . . ? H67A C67 H67B 108.2 . . ? C69 C68 C67 111.7(3) . . ? C69 C68 H68A 109.3 . . ? C67 C68 H68A 109.3 . . ? C69 C68 H68B 109.3 . . ? C67 C68 H68B 109.3 . . ? H68A C68 H68B 107.9 . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C25 N1 Ru1' 156.3(3) . . ? C58 N2 C54 110.8(2) . . ? C58 N2 C62 111.0(2) . . ? C54 N2 C62 106.5(2) . . ? C58 N2 C66 106.6(2) . . ? C54 N2 C66 111.3(2) . . ? C62 N2 C66 110.7(2) . . ? C19 O1 Ru1 110.75(19) . . ? C24 O2 Ru1 110.62(19) . . ? C19' O1' Ru1' 111.13(18) . . ? C24' O2' Ru1' 111.05(18) . . ? C13 P1 C1 104.86(15) . . ? C13 P1 C7 104.47(15) . . ? C1 P1 C7 104.45(15) . . ? C13 P1 Ru1 114.32(11) . . ? C1 P1 Ru1 114.86(11) . . ? C7 P1 Ru1 112.78(10) . . ? C13' P1' C1' 106.47(15) . . ? C13' P1' C7' 104.47(15) . . ? C1' P1' C7' 102.93(14) . . ? C13' P1' Ru1' 113.58(10) . . ? C1' P1' Ru1' 112.95(10) . . ? C7' P1' Ru1' 115.39(11) . . ? C26 Ru1 C27 89.73(14) . . ? C26 Ru1 O2 91.15(12) . . ? C27 Ru1 O2 177.76(11) . . ? C26 Ru1 O1 172.15(12) . . ? C27 Ru1 O1 97.95(12) . . ? O2 Ru1 O1 81.12(8) . . ? C26 Ru1 C25 88.79(13) . . ? C27 Ru1 C25 90.78(13) . . ? O2 Ru1 C25 87.19(10) . . ? O1 Ru1 C25 89.45(10) . . ? C26 Ru1 P1 95.61(10) . . ? C27 Ru1 P1 88.74(10) . . ? O2 Ru1 P1 93.22(6) . . ? O1 Ru1 P1 86.25(6) . . ? C25 Ru1 P1 175.57(8) . . ? C27' Ru1' C26' 91.29(14) . . ? C27' Ru1' O2' 174.02(11) . . ? C26' Ru1' O2' 94.61(11) . . ? C27' Ru1' O1' 93.45(11) . . ? C26' Ru1' O1' 174.35(11) . . ? O2' Ru1' O1' 80.61(8) . . ? C27' Ru1' N1 85.64(12) . . ? C26' Ru1' N1 86.82(12) . . ? O2' Ru1' N1 93.70(10) . . ? O1' Ru1' N1 90.47(10) . . ? C27' Ru1' P1' 93.80(10) . . ? C26' Ru1' P1' 90.90(10) . . ? O2' Ru1' P1' 87.09(6) . . ? O1' Ru1' P1' 91.85(6) . . ? N1 Ru1' P1' 177.64(8) . . ? Cl10 Cl10 Cl9 139.3(3) 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 C6 C1 C2 C3 -1.1(5) . . . . ? P1 C1 C2 C3 -179.4(3) . . . . ? C1 C2 C3 C4 0.6(5) . . . . ? C2 C3 C4 C5 0.6(5) . . . . ? C3 C4 C5 C6 -1.2(6) . . . . ? C4 C5 C6 C1 0.7(6) . . . . ? C2 C1 C6 C5 0.4(5) . . . . ? P1 C1 C6 C5 178.7(3) . . . . ? C12 C7 C8 C9 0.7(5) . . . . ? P1 C7 C8 C9 178.5(2) . . . . ? C7 C8 C9 C10 -0.7(5) . . . . ? C8 C9 C10 C11 0.1(5) . . . . ? C9 C10 C11 C12 0.3(6) . . . . ? C8 C7 C12 C11 -0.3(5) . . . . ? P1 C7 C12 C11 -178.1(3) . . . . ? C10 C11 C12 C7 -0.2(6) . . . . ? C18 C13 C14 C15 -1.0(5) . . . . ? P1 C13 C14 C15 179.5(3) . . . . ? C13 C14 C15 C16 0.7(5) . . . . ? C14 C15 C16 C17 0.5(6) . . . . ? C15 C16 C17 C18 -1.3(6) . . . . ? C16 C17 C18 C13 0.9(5) . . . . ? C14 C13 C18 C17 0.3(5) . . . . ? P1 C13 C18 C17 179.8(3) . . . . ? O1 C19 C20 C21 -174.4(3) . . . . ? C24 C19 C20 C21 6.9(4) . . . . ? O1 C19 C20 Cl1 3.4(4) . . . . ? C24 C19 C20 Cl1 -175.3(2) . . . . ? C19 C20 C21 C22 -2.6(5) . . . . ? Cl1 C20 C21 C22 179.6(2) . . . . ? C19 C20 C21 Cl2 177.0(2) . . . . ? Cl1 C20 C21 Cl2 -0.7(4) . . . . ? C20 C21 C22 C23 -2.9(5) . . . . ? Cl2 C21 C22 C23 177.5(3) . . . . ? C20 C21 C22 Cl3 173.9(2) . . . . ? Cl2 C21 C22 Cl3 -5.8(4) . . . . ? C21 C22 C23 C24 4.1(5) . . . . ? Cl3 C22 C23 C24 -172.7(2) . . . . ? C21 C22 C23 Cl4 -175.8(2) . . . . ? Cl3 C22 C23 Cl4 7.4(4) . . . . ? C22 C23 C24 O2 178.5(3) . . . . ? Cl4 C23 C24 O2 -1.6(4) . . . . ? C22 C23 C24 C19 0.2(5) . . . . ? Cl4 C23 C24 C19 -179.9(2) . . . . ? O1 C19 C24 O2 -2.7(4) . . . . ? C20 C19 C24 O2 176.0(3) . . . . ? O1 C19 C24 C23 175.7(3) . . . . ? C20 C19 C24 C23 -5.6(4) . . . . ? O1' C19' C20' C21' -176.3(3) . . . . ? C24' C19' C20' C21' 2.1(5) . . . . ? O1' C19' C20' Cl1' 2.1(4) . . . . ? C24' C19' C20' Cl1' -179.5(2) . . . . ? C19' C20' C21' C22' -1.5(5) . . . . ? Cl1' C20' C21' C22' -179.8(2) . . . . ? C19' C20' C21' Cl2' 177.6(2) . . . . ? Cl1' C20' C21' Cl2' -0.7(4) . . . . ? C20' C21' C22' C23' 0.1(5) . . . . ? Cl2' C21' C22' C23' -179.0(2) . . . . ? C20' C21' C22' Cl3' 178.1(2) . . . . ? Cl2' C21' C22' Cl3' -1.0(4) . . . . ? C21' C22' C23' C24' 0.6(5) . . . . ? Cl3' C22' C23' C24' -177.3(2) . . . . ? C21' C22' C23' Cl4' 178.3(2) . . . . ? Cl3' C22' C23' Cl4' 0.3(4) . . . . ? C22' C23' C24' O2' 178.9(3) . . . . ? Cl4' C23' C24' O2' 1.1(4) . . . . ? C22' C23' C24' C19' 0.0(5) . . . . ? Cl4' C23' C24' C19' -177.7(2) . . . . ? O1' C19' C24' O2' -1.8(4) . . . . ? C20' C19' C24' O2' 179.7(3) . . . . ? O1' C19' C24' C23' 177.1(3) . . . . ? C20' C19' C24' C23' -1.4(4) . . . . ? C18' C13' C14' C15' 1.7(5) . . . . ? P1' C13' C14' C15' 177.0(2) . . . . ? C13' C14' C15' C16' -1.3(5) . . . . ? C14' C15' C16' C17' 0.0(5) . . . . ? C15' C16' C17' C18' 1.0(5) . . . . ? C16' C17' C18' C13' -0.6(5) . . . . ? C14' C13' C18' C17' -0.8(5) . . . . ? P1' C13' C18' C17' -175.9(3) . . . . ? C12' C7' C8' C9' -0.9(5) . . . . ? P1' C7' C8' C9' -179.6(3) . . . . ? C7' C8' C9' C10' -0.5(5) . . . . ? C8' C9' C10' C11' 1.4(6) . . . . ? C9' C10' C11' C12' -0.8(6) . . . . ? C10' C11' C12' C7' -0.6(5) . . . . ? C8' C7' C12' C11' 1.5(5) . . . . ? P1' C7' C12' C11' -179.8(3) . . . . ? C6' C1' C2' C3' 0.5(5) . . . . ? P1' C1' C2' C3' 177.4(3) . . . . ? C1' C2' C3' C4' -0.7(5) . . . . ? C2' C3' C4' C5' 0.4(5) . . . . ? C3' C4' C5' C6' 0.1(5) . . . . ? C4' C5' C6' C1' -0.3(5) . . . . ? C2' C1' C6' C5' 0.0(5) . . . . ? P1' C1' C6' C5' -177.1(3) . . . . ? N2 C54 C55 C56 171.4(3) . . . . ? C54 C55 C56 C57 177.3(3) . . . . ? N2 C58 C59 C60 170.8(3) . . . . ? C58 C59 C60 C61 -73.8(4) . . . . ? N2 C62 C63 C64 -176.6(3) . . . . ? C62 C63 C64 C65 -177.3(3) . . . . ? N2 C66 C67 C68 179.4(3) . . . . ? C66 C67 C68 C69 178.7(3) . . . . ? Ru1 C25 N1 Ru1' 1.4(16) . . . . ? C59 C58 N2 C54 56.2(4) . . . . ? C59 C58 N2 C62 -61.9(3) . . . . ? C59 C58 N2 C66 177.5(3) . . . . ? C55 C54 N2 C58 54.9(3) . . . . ? C55 C54 N2 C62 175.7(3) . . . . ? C55 C54 N2 C66 -63.5(3) . . . . ? C63 C62 N2 C58 -54.7(3) . . . . ? C63 C62 N2 C54 -175.5(3) . . . . ? C63 C62 N2 C66 63.4(3) . . . . ? C67 C66 N2 C58 -178.7(3) . . . . ? C67 C66 N2 C54 -57.8(3) . . . . ? C67 C66 N2 C62 60.5(3) . . . . ? C20 C19 O1 Ru1 -178.6(2) . . . . ? C24 C19 O1 Ru1 0.1(3) . . . . ? C23 C24 O2 Ru1 -174.6(2) . . . . ? C19 C24 O2 Ru1 3.7(3) . . . . ? C20' C19' O1' Ru1' 173.2(2) . . . . ? C24' C19' O1' Ru1' -5.2(3) . . . . ? C23' C24' O2' Ru1' -171.1(2) . . . . ? C19' C24' O2' Ru1' 7.7(3) . . . . ? C14 C13 P1 C1 -110.4(3) . . . . ? C18 C13 P1 C1 70.1(3) . . . . ? C14 C13 P1 C7 -0.8(3) . . . . ? C18 C13 P1 C7 179.7(3) . . . . ? C14 C13 P1 Ru1 122.9(2) . . . . ? C18 C13 P1 Ru1 -56.6(3) . . . . ? C6 C1 P1 C13 10.4(3) . . . . ? C2 C1 P1 C13 -171.4(3) . . . . ? C6 C1 P1 C7 -99.2(3) . . . . ? C2 C1 P1 C7 79.0(3) . . . . ? C6 C1 P1 Ru1 136.7(3) . . . . ? C2 C1 P1 Ru1 -45.0(3) . . . . ? C12 C7 P1 C13 82.2(3) . . . . ? C8 C7 P1 C13 -95.6(3) . . . . ? C12 C7 P1 C1 -167.9(3) . . . . ? C8 C7 P1 C1 14.3(3) . . . . ? C12 C7 P1 Ru1 -42.5(3) . . . . ? C8 C7 P1 Ru1 139.7(2) . . . . ? C18' C13' P1' C1' -126.5(3) . . . . ? C14' C13' P1' C1' 58.4(3) . . . . ? C18' C13' P1' C7' -18.0(3) . . . . ? C14' C13' P1' C7' 166.9(2) . . . . ? C18' C13' P1' Ru1' 108.6(3) . . . . ? C14' C13' P1' Ru1' -66.6(3) . . . . ? C2' C1' P1' C13' 8.7(3) . . . . ? C6' C1' P1' C13' -174.3(2) . . . . ? C2' C1' P1' C7' -100.9(3) . . . . ? C6' C1' P1' C7' 76.1(3) . . . . ? C2' C1' P1' Ru1' 134.1(3) . . . . ? C6' C1' P1' Ru1' -49.0(3) . . . . ? C12' C7' P1' C13' -83.6(3) . . . . ? C8' C7' P1' C13' 95.1(3) . . . . ? C12' C7' P1' C1' 27.4(3) . . . . ? C8' C7' P1' C1' -153.9(3) . . . . ? C12' C7' P1' Ru1' 150.9(2) . . . . ? C8' C7' P1' Ru1' -30.4(3) . . . . ? O3 C26 Ru1 C27 137(5) . . . . ? O3 C26 Ru1 O2 -41(5) . . . . ? O3 C26 Ru1 O1 -31(5) . . . . ? O3 C26 Ru1 C25 46(5) . . . . ? O3 C26 Ru1 P1 -135(5) . . . . ? O4 C27 Ru1 C26 -21(7) . . . . ? O4 C27 Ru1 O2 92(8) . . . . ? O4 C27 Ru1 O1 157(71) . . . . ? O4 C27 Ru1 C25 67(7) . . . . ? O4 C27 Ru1 P1 -117(7) . . . . ? C24 O2 Ru1 C26 175.9(2) . . . . ? C24 O2 Ru1 C27 63(3) . . . . ? C24 O2 Ru1 O1 -2.75(19) . . . . ? C24 O2 Ru1 C25 87.1(2) . . . . ? C24 O2 Ru1 P1 -88.44(19) . . . . ? C19 O1 Ru1 C26 -8.8(9) . . . . ? C19 O1 Ru1 C27 -176.5(2) . . . . ? C19 O1 Ru1 O2 1.41(18) . . . . ? C19 O1 Ru1 C25 -85.83(19) . . . . ? C19 O1 Ru1 P1 95.26(18) . . . . ? N1 C25 Ru1 C26 46.9(10) . . . . ? N1 C25 Ru1 C27 -42.8(10) . . . . ? N1 C25 Ru1 O2 138.1(10) . . . . ? N1 C25 Ru1 O1 -140.7(10) . . . . ? N1 C25 Ru1 P1 -126.5(10) . . . . ? C13 P1 Ru1 C26 111.93(16) . . . . ? C1 P1 Ru1 C26 -9.38(16) . . . . ? C7 P1 Ru1 C26 -128.91(15) . . . . ? C13 P1 Ru1 C27 -158.47(16) . . . . ? C1 P1 Ru1 C27 80.22(16) . . . . ? C7 P1 Ru1 C27 -39.31(15) . . . . ? C13 P1 Ru1 O2 20.45(14) . . . . ? C1 P1 Ru1 O2 -100.85(13) . . . . ? C7 P1 Ru1 O2 139.61(12) . . . . ? C13 P1 Ru1 O1 -60.42(14) . . . . ? C1 P1 Ru1 O1 178.27(13) . . . . ? C7 P1 Ru1 O1 58.74(12) . . . . ? C13 P1 Ru1 C25 -74.7(11) . . . . ? C1 P1 Ru1 C25 164.0(11) . . . . ? C7 P1 Ru1 C25 44.5(11) . . . . ? O4' C27' Ru1' C26' 117(5) . . . . ? O4' C27' Ru1' O2' -54(6) . . . . ? O4' C27' Ru1' O1' -60(5) . . . . ? O4' C27' Ru1' N1 30(5) . . . . ? O4' C27' Ru1' P1' -152(5) . . . . ? O3' C26' Ru1' C27' -105(7) . . . . ? O3' C26' Ru1' O2' 74(7) . . . . ? O3' C26' Ru1' O1' 42(7) . . . . ? O3' C26' Ru1' N1 -19(7) . . . . ? O3' C26' Ru1' P1' 161(7) . . . . ? C24' O2' Ru1' C27' -14.3(12) . . . . ? C24' O2' Ru1' C26' 175.1(2) . . . . ? C24' O2' Ru1' O1' -7.91(19) . . . . ? C24' O2' Ru1' N1 -97.8(2) . . . . ? C24' O2' Ru1' P1' 84.45(18) . . . . ? C19' O1' Ru1' C27' -173.6(2) . . . . ? C19' O1' Ru1' C26' 39.4(12) . . . . ? C19' O1' Ru1' O2' 7.04(19) . . . . ? C19' O1' Ru1' N1 100.7(2) . . . . ? C19' O1' Ru1' P1' -79.70(19) . . . . ? C25 N1 Ru1' C27' 42.8(7) . . . . ? C25 N1 Ru1' C26' -48.7(7) . . . . ? C25 N1 Ru1' O2' -143.1(7) . . . . ? C25 N1 Ru1' O1' 136.3(7) . . . . ? C25 N1 Ru1' P1' -34(2) . . . . ? C13' P1' Ru1' C27' 110.56(15) . . . . ? C1' P1' Ru1' C27' -10.82(15) . . . . ? C7' P1' Ru1' C27' -128.84(15) . . . . ? C13' P1' Ru1' C26' -158.08(15) . . . . ? C1' P1' Ru1' C26' 80.54(15) . . . . ? C7' P1' Ru1' C26' -37.49(14) . . . . ? C13' P1' Ru1' O2' -63.51(13) . . . . ? C1' P1' Ru1' O2' 175.11(13) . . . . ? C7' P1' Ru1' O2' 57.08(12) . . . . ? C13' P1' Ru1' O1' 16.98(13) . . . . ? C1' P1' Ru1' O1' -104.40(13) . . . . ? C7' P1' Ru1' O1' 137.58(12) . . . . ? C13' P1' Ru1' N1 -173(2) . . . . ? C1' P1' Ru1' N1 65(2) . . . . ? C7' P1' Ru1' N1 -53(2) . . . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 70.14 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 0.831 _refine_diff_density_min -0.786 _refine_diff_density_rms 0.084 #===END data_8.CH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 633574' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H32 Cl10 N O8 P2 Ru2' _chemical_formula_sum 'C54 H32 Cl10 N O8 P2 Ru2' _chemical_formula_weight 1441.39 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.9280(9) _cell_length_b 25.8112(16) _cell_length_c 16.5709(10) _cell_angle_alpha 90.00 _cell_angle_beta 110.1030(10) _cell_angle_gamma 90.00 _cell_volume 5995.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3907 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 22.6 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.597 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2860 _exptl_absorpt_coefficient_mu 1.054 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.730 _exptl_absorpt_correction_T_max 0.910 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 39116 _diffrn_reflns_av_R_equivalents 0.1170 _diffrn_reflns_av_sigmaI/netI 0.1938 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 27.52 _reflns_number_total 13750 _reflns_number_gt 6319 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13750 _refine_ls_number_parameters 695 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1518 _refine_ls_R_factor_gt 0.0622 _refine_ls_wR_factor_ref 0.1377 _refine_ls_wR_factor_gt 0.1161 _refine_ls_goodness_of_fit_ref 0.863 _refine_ls_restrained_S_all 0.863 _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 C13' C -0.0502(4) 0.2511(2) 0.4689(4) 0.0263(15) Uani 1 1 d . . . C14' C 0.0064(5) 0.2194(2) 0.4378(4) 0.0328(17) Uani 1 1 d . . . H14A H 0.0229 0.2305 0.3901 0.039 Uiso 1 1 calc R . . C15' C 0.0388(5) 0.1718(3) 0.4755(5) 0.050(2) Uani 1 1 d . . . H15A H 0.0778 0.1510 0.4537 0.060 Uiso 1 1 calc R . . C16' C 0.0155(6) 0.1546(3) 0.5439(5) 0.058(2) Uani 1 1 d . . . H16A H 0.0368 0.1217 0.5688 0.070 Uiso 1 1 calc R . . C17' C -0.0393(5) 0.1855(3) 0.5761(5) 0.050(2) Uani 1 1 d . . . H17A H -0.0547 0.1739 0.6241 0.060 Uiso 1 1 calc R . . C18' C -0.0735(4) 0.2345(3) 0.5393(4) 0.0338(17) Uani 1 1 d . . . H18A H -0.1114 0.2554 0.5622 0.041 Uiso 1 1 calc R . . C7' C -0.1813(4) 0.3332(2) 0.4636(4) 0.0205(14) Uani 1 1 d . . . C8' C -0.1634(4) 0.3668(2) 0.5330(4) 0.0282(16) Uani 1 1 d . . . H8'A H -0.1010 0.3802 0.5598 0.034 Uiso 1 1 calc R . . C9' C -0.2354(4) 0.3808(3) 0.5635(4) 0.0269(16) Uani 1 1 d . . . H9'A H -0.2226 0.4042 0.6104 0.032 Uiso 1 1 calc R . . C10' C -0.3269(5) 0.3605(2) 0.5249(4) 0.0283(16) Uani 1 1 d . . . H10A H -0.3772 0.3701 0.5447 0.034 Uiso 1 1 calc R . . C11' C -0.3429(4) 0.3264(3) 0.4584(4) 0.0296(16) Uani 1 1 d . . . H11A H -0.4046 0.3118 0.4330 0.036 Uiso 1 1 calc R . . C12' C -0.2722(4) 0.3128(2) 0.4273(4) 0.0283(16) Uani 1 1 d . . . H12A H -0.2856 0.2893 0.3806 0.034 Uiso 1 1 calc R . . C1' C -0.1498(4) 0.3049(3) 0.3088(4) 0.0271(16) Uani 1 1 d . . . C2' C -0.1713(5) 0.2567(3) 0.2689(4) 0.0338(17) Uani 1 1 d . . . H2'A H -0.1483 0.2261 0.3014 0.041 Uiso 1 1 calc R . . C3' C -0.2251(5) 0.2528(3) 0.1834(5) 0.044(2) Uani 1 1 d . . . H3'A H -0.2390 0.2195 0.1578 0.052 Uiso 1 1 calc R . . C4' C -0.2588(5) 0.2956(3) 0.1345(5) 0.047(2) Uani 1 1 d . . . H4'A H -0.2951 0.2922 0.0751 0.057 Uiso 1 1 calc R . . C5' C -0.2398(5) 0.3443(3) 0.1724(5) 0.0411(19) Uani 1 1 d . . . H5'A H -0.2646 0.3744 0.1393 0.049 Uiso 1 1 calc R . . C6' C -0.1845(4) 0.3488(3) 0.2585(4) 0.0339(17) Uani 1 1 d . . . H6'A H -0.1699 0.3823 0.2836 0.041 Uiso 1 1 calc R . . C24' C 0.1598(4) 0.2954(2) 0.5643(4) 0.0227(15) Uani 1 1 d . . . C23' C 0.2155(4) 0.2513(3) 0.5967(4) 0.0295(16) Uani 1 1 d . . . C22' C 0.2186(5) 0.2288(3) 0.6719(4) 0.0336(17) Uani 1 1 d . . . C21' C 0.1708(5) 0.2528(3) 0.7242(4) 0.0294(16) Uani 1 1 d . . . C20' C 0.1202(4) 0.2974(3) 0.6963(4) 0.0278(16) Uani 1 1 d . . . C19' C 0.1113(4) 0.3200(2) 0.6167(4) 0.0235(15) Uani 1 1 d . . . C24 C 0.4129(4) 0.3638(2) 0.6653(4) 0.0242(15) Uani 1 1 d . . . C23 C 0.4512(4) 0.3131(3) 0.6714(4) 0.0270(16) Uani 1 1 d . . . C22 C 0.4531(4) 0.2806(3) 0.7388(4) 0.0306(16) Uani 1 1 d . . . C21 C 0.4125(5) 0.2971(3) 0.7984(4) 0.0329(17) Uani 1 1 d . . . C20 C 0.3704(4) 0.3449(3) 0.7918(4) 0.0281(16) Uani 1 1 d . . . C19 C 0.3711(4) 0.3793(3) 0.7270(4) 0.0263(15) Uani 1 1 d . . . C13 C 0.4982(4) 0.5329(3) 0.8155(4) 0.0287(16) Uani 1 1 d . . . C14 C 0.4339(4) 0.5167(3) 0.8553(4) 0.0338(17) Uani 1 1 d . . . H14B H 0.3970 0.4863 0.8359 0.041 Uiso 1 1 calc R . . C15 C 0.4240(5) 0.5451(3) 0.9228(4) 0.0358(18) Uani 1 1 d . . . H15B H 0.3817 0.5334 0.9506 0.043 Uiso 1 1 calc R . . C16 C 0.4747(5) 0.5901(3) 0.9498(4) 0.0370(18) Uani 1 1 d . . . H16B H 0.4677 0.6093 0.9962 0.044 Uiso 1 1 calc R . . C17 C 0.5348(6) 0.6068(3) 0.9101(5) 0.051(2) Uani 1 1 d . . . H17B H 0.5680 0.6385 0.9278 0.061 Uiso 1 1 calc R . . C18 C 0.5490(5) 0.5789(3) 0.8446(4) 0.043(2) Uani 1 1 d . . . H18B H 0.5933 0.5908 0.8192 0.051 Uiso 1 1 calc R . . C7 C 0.5869(5) 0.5359(3) 0.6871(4) 0.0295(16) Uani 1 1 d . . . C8 C 0.5462(4) 0.5786(3) 0.6346(4) 0.0292(16) Uani 1 1 d . . . H8A H 0.4808 0.5864 0.6234 0.035 Uiso 1 1 calc R . . C9 C 0.5972(5) 0.6091(3) 0.5993(4) 0.0365(18) Uani 1 1 d . . . H9A H 0.5673 0.6369 0.5622 0.044 Uiso 1 1 calc R . . C10 C 0.6947(6) 0.5989(3) 0.6183(5) 0.045(2) Uani 1 1 d . . . H10B H 0.7307 0.6197 0.5932 0.053 Uiso 1 1 calc R . . C11 C 0.7379(5) 0.5599(3) 0.6717(5) 0.0354(18) Uani 1 1 d . . . H11B H 0.8043 0.5542 0.6850 0.042 Uiso 1 1 calc R . . C12 C 0.6861(5) 0.5279(3) 0.7078(5) 0.0400(19) Uani 1 1 d . . . H12B H 0.7174 0.5008 0.7459 0.048 Uiso 1 1 calc R . . C1 C 0.5878(4) 0.4401(2) 0.7794(4) 0.0284(16) Uani 1 1 d . . . C2 C 0.6240(5) 0.4079(3) 0.7307(5) 0.043(2) Uani 1 1 d . . . H2A H 0.6102 0.4150 0.6714 0.051 Uiso 1 1 calc R . . C3 C 0.6804(6) 0.3651(3) 0.7678(6) 0.056(2) Uani 1 1 d . . . H3A H 0.7054 0.3436 0.7341 0.068 Uiso 1 1 calc R . . C4 C 0.6998(6) 0.3543(4) 0.8537(6) 0.073(3) Uani 1 1 d . . . H4A H 0.7378 0.3251 0.8789 0.088 Uiso 1 1 calc R . . C5 C 0.6655(8) 0.3848(4) 0.9018(6) 0.105(4) Uani 1 1 d . . . H5A H 0.6799 0.3772 0.9610 0.126 Uiso 1 1 calc R . . C6 C 0.6072(6) 0.4288(4) 0.8643(5) 0.070(3) Uani 1 1 d . . . H6A H 0.5823 0.4500 0.8984 0.085 Uiso 1 1 calc R . . C25' C 0.1636(5) 0.4214(2) 0.5093(4) 0.023(2) Uani 0.65(7) 1 d P A 1 N1 N 0.1636(5) 0.4214(2) 0.5093(4) 0.023(2) Uani 0.35(7) 1 d P A 2 C27' C -0.0389(4) 0.4318(3) 0.4458(4) 0.0262(16) Uani 1 1 d . A . C26' C 0.0372(4) 0.3823(2) 0.3436(4) 0.0253(15) Uani 1 1 d . A . C27 C 0.3153(4) 0.5322(3) 0.6457(4) 0.0261(15) Uani 1 1 d . A . C26 C 0.3882(4) 0.5004(2) 0.5318(4) 0.0230(15) Uani 1 1 d . A . O4' O -0.0863(3) 0.46670(18) 0.4406(3) 0.0405(13) Uani 1 1 d . . . O3' O 0.0342(3) 0.38730(17) 0.2748(3) 0.0347(12) Uani 1 1 d . . . O4 O 0.2873(3) 0.57070(19) 0.6586(3) 0.0384(12) Uani 1 1 d . . . O3 O 0.4002(3) 0.52058(17) 0.4748(3) 0.0322(11) Uani 1 1 d . . . N1' N 0.2334(5) 0.4410(2) 0.5453(4) 0.024(2) Uani 0.65(7) 1 d P A 1 C25 C 0.2334(5) 0.4410(2) 0.5453(4) 0.024(2) Uani 0.35(7) 1 d P A 2 O2' O 0.1420(3) 0.31361(16) 0.4875(2) 0.0240(10) Uani 1 1 d . A . O1' O 0.0582(3) 0.35988(16) 0.5856(3) 0.0243(10) Uani 1 1 d . A . O2 O 0.4180(3) 0.39724(16) 0.6075(3) 0.0251(10) Uani 1 1 d . A . O1 O 0.3384(3) 0.42777(16) 0.7216(3) 0.0264(10) Uani 1 1 d . A . Cl4' Cl 0.27198(12) 0.22351(7) 0.53159(11) 0.0396(5) Uani 1 1 d . . . Cl3' Cl 0.27655(14) 0.17142(8) 0.70517(12) 0.0505(5) Uani 1 1 d . . . Cl2' Cl 0.17395(13) 0.22435(7) 0.81842(11) 0.0410(5) Uani 1 1 d . . . Cl1' Cl 0.05433(12) 0.32553(7) 0.75288(11) 0.0374(4) Uani 1 1 d . . . Cl4 Cl 0.50150(12) 0.29458(7) 0.59613(11) 0.0369(4) Uani 1 1 d . . . Cl3 Cl 0.51013(14) 0.22123(7) 0.74866(13) 0.0488(5) Uani 1 1 d . . . Cl2 Cl 0.42162(14) 0.25817(8) 0.88672(12) 0.0492(5) Uani 1 1 d . . . Cl1 Cl 0.31794(12) 0.36608(7) 0.86430(11) 0.0374(4) Uani 1 1 d . . . P1' P -0.08665(11) 0.31464(6) 0.42277(11) 0.0232(4) Uani 1 1 d . A . P1 P 0.51364(12) 0.49509(7) 0.72833(11) 0.0252(4) Uani 1 1 d . A . Ru1' Ru 0.04375(3) 0.37439(2) 0.45880(3) 0.02063(13) Uani 1 1 d . . . Ru1 Ru 0.36505(4) 0.46919(2) 0.62504(3) 0.02159(14) Uani 1 1 d . . . Cl98 Cl 0.17133(18) 0.51069(10) 0.78555(18) 0.0862(8) Uani 1 1 d . . . Cl99 Cl -0.01307(19) 0.46874(10) 0.6835(2) 0.0964(9) Uani 1 1 d . . . C100 C 0.1133(6) 0.4571(3) 0.7277(6) 0.074(3) Uani 1 1 d . . . H10E H 0.1259 0.4265 0.7659 0.088 Uiso 1 1 calc R . . H10F H 0.1382 0.4499 0.6807 0.088 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C13' 0.022(4) 0.024(4) 0.033(4) 0.001(3) 0.009(3) -0.004(3) C14' 0.044(4) 0.019(4) 0.042(4) 0.000(3) 0.024(4) 0.003(3) C15' 0.050(5) 0.032(5) 0.074(6) 0.007(4) 0.030(5) 0.010(4) C16' 0.079(7) 0.043(6) 0.060(6) 0.013(5) 0.034(5) 0.013(5) C17' 0.061(6) 0.048(6) 0.042(5) 0.016(4) 0.021(4) -0.005(4) C18' 0.032(4) 0.032(4) 0.039(4) 0.004(4) 0.014(3) 0.004(3) C7' 0.023(4) 0.024(4) 0.017(3) -0.002(3) 0.010(3) -0.001(3) C8' 0.016(3) 0.035(4) 0.037(4) 0.003(3) 0.014(3) 0.000(3) C9' 0.033(4) 0.032(4) 0.018(3) -0.002(3) 0.012(3) 0.002(3) C10' 0.030(4) 0.030(4) 0.031(4) 0.011(3) 0.018(3) 0.007(3) C11' 0.018(4) 0.034(4) 0.037(4) 0.001(3) 0.009(3) -0.005(3) C12' 0.033(4) 0.022(4) 0.031(4) -0.009(3) 0.012(3) -0.004(3) C1' 0.018(4) 0.039(5) 0.028(4) -0.004(3) 0.013(3) -0.003(3) C2' 0.046(5) 0.023(4) 0.038(4) -0.006(3) 0.022(4) -0.011(3) C3' 0.063(6) 0.035(5) 0.034(5) -0.015(4) 0.018(4) -0.014(4) C4' 0.046(5) 0.068(6) 0.026(4) -0.016(4) 0.010(4) -0.014(4) C5' 0.037(5) 0.045(5) 0.039(5) 0.014(4) 0.010(4) 0.013(4) C6' 0.031(4) 0.043(5) 0.029(4) -0.006(4) 0.011(3) 0.003(3) C24' 0.019(3) 0.027(4) 0.024(4) -0.004(3) 0.009(3) -0.004(3) C23' 0.034(4) 0.032(4) 0.025(4) 0.002(3) 0.013(3) 0.013(3) C22' 0.039(4) 0.033(4) 0.029(4) 0.006(3) 0.012(3) 0.010(3) C21' 0.033(4) 0.033(4) 0.023(4) 0.004(3) 0.011(3) -0.004(3) C20' 0.029(4) 0.030(4) 0.029(4) 0.000(3) 0.015(3) 0.005(3) C19' 0.019(4) 0.027(4) 0.025(4) -0.001(3) 0.008(3) -0.004(3) C24 0.024(4) 0.017(4) 0.026(4) 0.002(3) 0.001(3) -0.001(3) C23 0.027(4) 0.030(4) 0.028(4) 0.000(3) 0.014(3) 0.004(3) C22 0.035(4) 0.025(4) 0.029(4) 0.008(3) 0.009(3) 0.000(3) C21 0.036(4) 0.035(4) 0.027(4) 0.016(3) 0.010(3) 0.006(3) C20 0.031(4) 0.037(4) 0.016(3) 0.002(3) 0.008(3) -0.006(3) C19 0.024(4) 0.033(4) 0.019(3) -0.003(3) 0.003(3) -0.007(3) C13 0.031(4) 0.037(4) 0.022(4) -0.002(3) 0.014(3) -0.005(3) C14 0.027(4) 0.042(5) 0.031(4) -0.008(3) 0.008(3) -0.007(3) C15 0.032(4) 0.050(5) 0.029(4) -0.004(4) 0.016(3) 0.006(4) C16 0.047(5) 0.038(5) 0.028(4) -0.007(4) 0.016(4) 0.002(4) C17 0.068(6) 0.045(5) 0.040(5) -0.023(4) 0.020(4) -0.024(4) C18 0.052(5) 0.046(5) 0.036(4) -0.017(4) 0.023(4) -0.025(4) C7 0.030(4) 0.033(4) 0.029(4) -0.005(3) 0.015(3) -0.002(3) C8 0.023(4) 0.037(4) 0.029(4) -0.006(3) 0.011(3) -0.004(3) C9 0.060(5) 0.025(4) 0.021(4) -0.003(3) 0.008(4) -0.011(4) C10 0.052(5) 0.054(6) 0.043(5) -0.027(4) 0.036(4) -0.035(4) C11 0.021(4) 0.049(5) 0.046(5) -0.006(4) 0.024(3) -0.005(4) C12 0.033(4) 0.036(5) 0.048(5) 0.002(4) 0.009(4) -0.006(4) C1 0.029(4) 0.026(4) 0.029(4) 0.000(3) 0.009(3) -0.002(3) C2 0.041(5) 0.051(5) 0.036(4) -0.010(4) 0.013(4) 0.008(4) C3 0.060(6) 0.045(6) 0.067(6) -0.003(5) 0.027(5) 0.027(4) C4 0.083(7) 0.069(7) 0.089(8) 0.034(6) 0.056(6) 0.055(5) C5 0.152(11) 0.120(10) 0.071(7) 0.057(7) 0.074(7) 0.089(8) C6 0.104(7) 0.082(7) 0.039(5) 0.025(5) 0.042(5) 0.060(6) C25' 0.024(5) 0.022(4) 0.021(3) 0.003(3) 0.007(3) 0.005(3) N1 0.024(5) 0.022(4) 0.021(3) 0.003(3) 0.007(3) 0.005(3) C27' 0.022(4) 0.031(4) 0.021(4) 0.000(3) 0.002(3) -0.007(3) C26' 0.023(4) 0.024(4) 0.029(4) 0.000(3) 0.008(3) -0.002(3) C27 0.027(4) 0.027(4) 0.028(4) -0.002(3) 0.014(3) -0.004(3) C26 0.017(3) 0.019(4) 0.031(4) -0.008(3) 0.006(3) -0.002(3) O4' 0.036(3) 0.025(3) 0.060(4) -0.004(3) 0.016(3) 0.004(2) O3' 0.036(3) 0.041(3) 0.030(3) 0.009(2) 0.014(2) -0.002(2) O4 0.041(3) 0.039(3) 0.039(3) 0.000(3) 0.019(2) 0.006(2) O3 0.043(3) 0.033(3) 0.025(3) 0.000(2) 0.017(2) -0.006(2) N1' 0.032(5) 0.020(3) 0.026(4) -0.002(3) 0.018(3) 0.001(3) C25 0.032(5) 0.020(3) 0.026(4) -0.002(3) 0.018(3) 0.001(3) O2' 0.029(3) 0.026(3) 0.018(2) 0.001(2) 0.0100(19) 0.000(2) O1' 0.024(2) 0.024(3) 0.026(2) -0.003(2) 0.011(2) 0.003(2) O2 0.029(2) 0.023(3) 0.030(3) -0.002(2) 0.019(2) 0.002(2) O1 0.030(3) 0.025(3) 0.029(3) 0.000(2) 0.017(2) 0.001(2) Cl4' 0.0448(11) 0.0449(12) 0.0344(10) 0.0053(9) 0.0206(9) 0.0184(9) Cl3' 0.0688(14) 0.0433(12) 0.0433(12) 0.0170(10) 0.0244(10) 0.0268(10) Cl2' 0.0527(12) 0.0440(12) 0.0303(10) 0.0113(9) 0.0193(9) 0.0063(9) Cl1' 0.0471(11) 0.0407(11) 0.0339(10) 0.0013(9) 0.0261(9) 0.0049(9) Cl4 0.0456(11) 0.0323(10) 0.0404(11) 0.0006(8) 0.0245(9) 0.0059(8) Cl3 0.0579(13) 0.0361(11) 0.0569(13) 0.0173(10) 0.0255(10) 0.0201(10) Cl2 0.0615(13) 0.0504(13) 0.0432(12) 0.0249(10) 0.0277(10) 0.0139(10) Cl1 0.0441(11) 0.0443(12) 0.0307(10) 0.0033(9) 0.0215(8) 0.0008(9) P1' 0.0260(10) 0.0221(10) 0.0244(9) -0.0018(8) 0.0123(8) -0.0018(8) P1 0.0246(9) 0.0286(10) 0.0237(9) 0.0013(8) 0.0098(8) -0.0011(8) Ru1' 0.0204(3) 0.0207(3) 0.0219(3) -0.0007(2) 0.0087(2) -0.0010(2) Ru1 0.0230(3) 0.0218(3) 0.0209(3) -0.0012(2) 0.0087(2) -0.0025(2) Cl98 0.0802(18) 0.0695(18) 0.097(2) -0.0038(15) 0.0155(15) -0.0219(14) Cl99 0.0813(19) 0.0640(18) 0.136(3) -0.0215(18) 0.0273(18) -0.0167(14) C100 0.072(7) 0.034(5) 0.109(8) -0.001(5) 0.025(6) -0.005(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 C13' C18' 1.395(8) . ? C13' C14' 1.397(8) . ? C13' P1' 1.812(6) . ? C14' C15' 1.387(9) . ? C15' C16' 1.370(10) . ? C16' C17' 1.375(10) . ? C17' C18' 1.419(9) . ? C7' C12' 1.385(8) . ? C7' C8' 1.391(8) . ? C7' P1' 1.828(6) . ? C8' C9' 1.383(8) . ? C9' C10' 1.397(8) . ? C10' C11' 1.365(8) . ? C11' C12' 1.369(8) . ? C1' C2' 1.392(8) . ? C1' C6' 1.398(9) . ? C1' P1' 1.816(6) . ? C2' C3' 1.371(9) . ? C3' C4' 1.360(10) . ? C4' C5' 1.389(10) . ? C5' C6' 1.387(9) . ? C24' O2' 1.296(7) . ? C24' C23' 1.404(8) . ? C24' C19' 1.455(8) . ? C23' C22' 1.361(8) . ? C23' Cl4' 1.736(6) . ? C22' C21' 1.439(9) . ? C22' Cl3' 1.707(7) . ? C21' C20' 1.366(9) . ? C21' Cl2' 1.712(6) . ? C20' C19' 1.406(8) . ? C20' Cl1' 1.734(6) . ? C19' O1' 1.293(7) . ? C24 O2 1.311(7) . ? C24 C23 1.416(8) . ? C24 C19 1.428(8) . ? C23 C22 1.391(8) . ? C23 Cl4 1.729(6) . ? C22 C21 1.392(9) . ? C22 Cl3 1.732(7) . ? C21 C20 1.372(9) . ? C21 Cl2 1.742(6) . ? C20 C19 1.397(8) . ? C20 Cl1 1.732(6) . ? C19 O1 1.334(7) . ? C13 C18 1.401(9) . ? C13 C14 1.403(8) . ? C13 P1 1.822(6) . ? C14 C15 1.388(9) . ? C15 C16 1.374(9) . ? C16 C17 1.352(9) . ? C17 C18 1.379(9) . ? C7 C8 1.406(9) . ? C7 C12 1.416(8) . ? C7 P1 1.813(7) . ? C8 C9 1.359(9) . ? C9 C10 1.404(9) . ? C10 C11 1.348(10) . ? C11 C12 1.398(9) . ? C1 C6 1.368(9) . ? C1 C2 1.391(9) . ? C1 P1 1.821(7) . ? C2 C3 1.396(10) . ? C3 C4 1.379(11) . ? C4 C5 1.340(11) . ? C5 C6 1.436(11) . ? C25' N1' 1.127(7) . ? C25' Ru1' 2.083(8) . ? C27' O4' 1.131(7) . ? C27' Ru1' 1.893(7) . ? C26' O3' 1.133(7) . ? C26' Ru1' 1.888(7) . ? C27 O4 1.128(7) . ? C27 Ru1 1.867(7) . ? C26 O3 1.144(7) . ? C26 Ru1 1.878(7) . ? N1' Ru1 2.087(7) . ? O2' Ru1' 2.088(4) . ? O1' Ru1' 2.072(4) . ? O2 Ru1 2.078(4) . ? O1 Ru1 2.073(4) . ? P1' Ru1' 2.3926(17) . ? P1 Ru1 2.3847(17) . ? Cl98 C100 1.734(8) . ? Cl99 C100 1.799(9) . ? 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 C18' C13' C14' 118.9(6) . . ? C18' C13' P1' 120.5(5) . . ? C14' C13' P1' 120.5(5) . . ? C15' C14' C13' 120.9(7) . . ? C16' C15' C14' 120.9(7) . . ? C15' C16' C17' 119.0(8) . . ? C16' C17' C18' 121.7(7) . . ? C13' C18' C17' 118.5(7) . . ? C12' C7' C8' 118.4(5) . . ? C12' C7' P1' 120.5(5) . . ? C8' C7' P1' 121.1(4) . . ? C9' C8' C7' 120.9(6) . . ? C8' C9' C10' 119.6(6) . . ? C11' C10' C9' 119.0(6) . . ? C10' C11' C12' 121.7(6) . . ? C11' C12' C7' 120.4(6) . . ? C2' C1' C6' 117.7(6) . . ? C2' C1' P1' 124.8(5) . . ? C6' C1' P1' 117.4(5) . . ? C3' C2' C1' 120.9(7) . . ? C4' C3' C2' 121.4(7) . . ? C3' C4' C5' 119.3(7) . . ? C6' C5' C4' 119.9(7) . . ? C5' C6' C1' 120.8(7) . . ? O2' C24' C23' 124.4(6) . . ? O2' C24' C19' 116.9(5) . . ? C23' C24' C19' 118.4(6) . . ? C22' C23' C24' 121.8(6) . . ? C22' C23' Cl4' 121.5(5) . . ? C24' C23' Cl4' 116.5(5) . . ? C23' C22' C21' 119.9(6) . . ? C23' C22' Cl3' 121.3(5) . . ? C21' C22' Cl3' 118.7(5) . . ? C20' C21' C22' 119.4(6) . . ? C20' C21' Cl2' 120.6(5) . . ? C22' C21' Cl2' 120.0(5) . . ? C21' C20' C19' 122.0(6) . . ? C21' C20' Cl1' 121.3(5) . . ? C19' C20' Cl1' 116.4(5) . . ? O1' C19' C20' 123.4(6) . . ? O1' C19' C24' 118.2(5) . . ? C20' C19' C24' 118.3(6) . . ? O2 C24 C23 122.5(6) . . ? O2 C24 C19 119.1(6) . . ? C23 C24 C19 118.3(6) . . ? C22 C23 C24 120.8(6) . . ? C22 C23 Cl4 121.2(5) . . ? C24 C23 Cl4 118.0(5) . . ? C21 C22 C23 119.4(6) . . ? C21 C22 Cl3 121.7(5) . . ? C23 C22 Cl3 118.9(5) . . ? C20 C21 C22 121.3(6) . . ? C20 C21 Cl2 119.1(5) . . ? C22 C21 Cl2 119.4(5) . . ? C21 C20 C19 120.6(6) . . ? C21 C20 Cl1 122.2(5) . . ? C19 C20 Cl1 117.2(5) . . ? O1 C19 C20 123.3(6) . . ? O1 C19 C24 117.1(6) . . ? C20 C19 C24 119.5(6) . . ? C18 C13 C14 117.8(6) . . ? C18 C13 P1 121.7(5) . . ? C14 C13 P1 120.4(5) . . ? C15 C14 C13 120.1(6) . . ? C16 C15 C14 120.6(7) . . ? C17 C16 C15 119.6(7) . . ? C16 C17 C18 121.6(7) . . ? C17 C18 C13 120.2(7) . . ? C8 C7 C12 117.3(6) . . ? C8 C7 P1 120.0(5) . . ? C12 C7 P1 122.7(5) . . ? C9 C8 C7 122.2(6) . . ? C8 C9 C10 119.1(7) . . ? C11 C10 C9 120.8(6) . . ? C10 C11 C12 120.8(6) . . ? C11 C12 C7 119.7(7) . . ? C6 C1 C2 118.8(7) . . ? C6 C1 P1 121.6(5) . . ? C2 C1 P1 119.5(5) . . ? C1 C2 C3 120.8(7) . . ? C4 C3 C2 119.7(7) . . ? C5 C4 C3 120.5(8) . . ? C4 C5 C6 120.4(8) . . ? C1 C6 C5 119.7(7) . . ? N1' C25' Ru1' 169.6(5) . . ? O4' C27' Ru1' 177.7(6) . . ? O3' C26' Ru1' 179.3(6) . . ? O4 C27 Ru1 178.4(6) . . ? O3 C26 Ru1 177.9(6) . . ? C25' N1' Ru1 172.0(5) . . ? C24' O2' Ru1' 112.8(4) . . ? C19' O1' Ru1' 112.6(4) . . ? C24 O2 Ru1 111.5(4) . . ? C19 O1 Ru1 111.9(4) . . ? C13' P1' C1' 106.6(3) . . ? C13' P1' C7' 103.8(3) . . ? C1' P1' C7' 103.3(3) . . ? C13' P1' Ru1' 112.2(2) . . ? C1' P1' Ru1' 115.9(2) . . ? C7' P1' Ru1' 113.9(2) . . ? C7 P1 C1 106.2(3) . . ? C7 P1 C13 104.1(3) . . ? C1 P1 C13 105.8(3) . . ? C7 P1 Ru1 115.2(2) . . ? C1 P1 Ru1 112.4(2) . . ? C13 P1 Ru1 112.3(2) . . ? C26' Ru1' C27' 89.7(3) . . ? C26' Ru1' O1' 174.9(2) . . ? C27' Ru1' O1' 95.4(2) . . ? C26' Ru1' C25' 94.7(2) . . ? C27' Ru1' C25' 91.5(2) . . ? O1' Ru1' C25' 85.53(19) . . ? C26' Ru1' O2' 95.7(2) . . ? C27' Ru1' O2' 173.6(2) . . ? O1' Ru1' O2' 79.24(15) . . ? C25' Ru1' O2' 84.65(19) . . ? C26' Ru1' P1' 93.59(19) . . ? C27' Ru1' P1' 91.93(19) . . ? O1' Ru1' P1' 85.91(12) . . ? C25' Ru1' P1' 171.05(16) . . ? O2' Ru1' P1' 91.16(12) . . ? C27 Ru1 C26 88.5(3) . . ? C27 Ru1 O1 96.5(2) . . ? C26 Ru1 O1 174.3(2) . . ? C27 Ru1 O2 176.8(2) . . ? C26 Ru1 O2 94.7(2) . . ? O1 Ru1 O2 80.24(16) . . ? C27 Ru1 N1' 94.2(2) . . ? C26 Ru1 N1' 91.6(2) . . ? O1 Ru1 N1' 85.38(18) . . ? O2 Ru1 N1' 85.42(18) . . ? C27 Ru1 P1 87.41(19) . . ? C26 Ru1 P1 94.67(18) . . ? O1 Ru1 P1 88.21(12) . . ? O2 Ru1 P1 92.65(12) . . ? N1' Ru1 P1 173.53(15) . . ? Cl98 C100 Cl99 110.3(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C18' C13' C14' C15' 0.4(10) . . . . ? P1' C13' C14' C15' 176.6(5) . . . . ? C13' C14' C15' C16' 0.6(12) . . . . ? C14' C15' C16' C17' -1.3(13) . . . . ? C15' C16' C17' C18' 1.1(13) . . . . ? C14' C13' C18' C17' -0.6(10) . . . . ? P1' C13' C18' C17' -176.8(5) . . . . ? C16' C17' C18' C13' -0.1(11) . . . . ? C12' C7' C8' C9' -2.0(9) . . . . ? P1' C7' C8' C9' 179.8(5) . . . . ? C7' C8' C9' C10' 0.9(9) . . . . ? C8' C9' C10' C11' 0.9(9) . . . . ? C9' C10' C11' C12' -1.6(10) . . . . ? C10' C11' C12' C7' 0.5(10) . . . . ? C8' C7' C12' C11' 1.3(9) . . . . ? P1' C7' C12' C11' 179.5(5) . . . . ? C6' C1' C2' C3' -0.4(10) . . . . ? P1' C1' C2' C3' 175.4(5) . . . . ? C1' C2' C3' C4' 0.4(11) . . . . ? C2' C3' C4' C5' -1.1(12) . . . . ? C3' C4' C5' C6' 1.9(11) . . . . ? C4' C5' C6' C1' -2.0(10) . . . . ? C2' C1' C6' C5' 1.2(10) . . . . ? P1' C1' C6' C5' -174.9(5) . . . . ? O2' C24' C23' C22' -168.6(6) . . . . ? C19' C24' C23' C22' 5.5(10) . . . . ? O2' C24' C23' Cl4' 6.0(9) . . . . ? C19' C24' C23' Cl4' -179.9(4) . . . . ? C24' C23' C22' C21' -5.5(10) . . . . ? Cl4' C23' C22' C21' -179.9(5) . . . . ? C24' C23' C22' Cl3' 173.2(5) . . . . ? Cl4' C23' C22' Cl3' -1.2(9) . . . . ? C23' C22' C21' C20' 1.9(10) . . . . ? Cl3' C22' C21' C20' -176.8(5) . . . . ? C23' C22' C21' Cl2' 179.6(5) . . . . ? Cl3' C22' C21' Cl2' 0.8(8) . . . . ? C22' C21' C20' C19' 1.6(10) . . . . ? Cl2' C21' C20' C19' -176.0(5) . . . . ? C22' C21' C20' Cl1' 175.4(5) . . . . ? Cl2' C21' C20' Cl1' -2.2(8) . . . . ? C21' C20' C19' O1' 174.6(6) . . . . ? Cl1' C20' C19' O1' 0.5(8) . . . . ? C21' C20' C19' C24' -1.5(9) . . . . ? Cl1' C20' C19' C24' -175.6(4) . . . . ? O2' C24' C19' O1' -3.7(8) . . . . ? C23' C24' C19' O1' -178.3(6) . . . . ? O2' C24' C19' C20' 172.6(5) . . . . ? C23' C24' C19' C20' -2.0(9) . . . . ? O2 C24 C23 C22 173.4(6) . . . . ? C19 C24 C23 C22 -3.8(9) . . . . ? O2 C24 C23 Cl4 -2.9(8) . . . . ? C19 C24 C23 Cl4 179.8(4) . . . . ? C24 C23 C22 C21 3.3(10) . . . . ? Cl4 C23 C22 C21 179.5(5) . . . . ? C24 C23 C22 Cl3 -174.3(5) . . . . ? Cl4 C23 C22 Cl3 1.9(8) . . . . ? C23 C22 C21 C20 0.2(10) . . . . ? Cl3 C22 C21 C20 177.7(5) . . . . ? C23 C22 C21 Cl2 -175.9(5) . . . . ? Cl3 C22 C21 Cl2 1.7(8) . . . . ? C22 C21 C20 C19 -3.0(10) . . . . ? Cl2 C21 C20 C19 173.1(5) . . . . ? C22 C21 C20 Cl1 179.1(5) . . . . ? Cl2 C21 C20 Cl1 -4.8(8) . . . . ? C21 C20 C19 O1 -174.3(6) . . . . ? Cl1 C20 C19 O1 3.7(8) . . . . ? C21 C20 C19 C24 2.3(9) . . . . ? Cl1 C20 C19 C24 -179.7(4) . . . . ? O2 C24 C19 O1 0.5(8) . . . . ? C23 C24 C19 O1 177.9(5) . . . . ? O2 C24 C19 C20 -176.3(5) . . . . ? C23 C24 C19 C20 1.0(9) . . . . ? C18 C13 C14 C15 -1.8(10) . . . . ? P1 C13 C14 C15 178.7(5) . . . . ? C13 C14 C15 C16 1.9(10) . . . . ? C14 C15 C16 C17 0.1(11) . . . . ? C15 C16 C17 C18 -2.2(12) . . . . ? C16 C17 C18 C13 2.2(12) . . . . ? C14 C13 C18 C17 -0.2(11) . . . . ? P1 C13 C18 C17 179.3(6) . . . . ? C12 C7 C8 C9 4.8(10) . . . . ? P1 C7 C8 C9 -177.2(5) . . . . ? C7 C8 C9 C10 -2.4(10) . . . . ? C8 C9 C10 C11 -0.9(10) . . . . ? C9 C10 C11 C12 1.6(11) . . . . ? C10 C11 C12 C7 0.9(11) . . . . ? C8 C7 C12 C11 -3.9(10) . . . . ? P1 C7 C12 C11 178.1(5) . . . . ? C6 C1 C2 C3 -0.9(11) . . . . ? P1 C1 C2 C3 -179.5(6) . . . . ? C1 C2 C3 C4 0.6(12) . . . . ? C2 C3 C4 C5 -0.5(15) . . . . ? C3 C4 C5 C6 0.7(17) . . . . ? C2 C1 C6 C5 1.1(13) . . . . ? P1 C1 C6 C5 179.6(8) . . . . ? C4 C5 C6 C1 -1.0(17) . . . . ? Ru1' C25' N1' Ru1 -11(6) . . . . ? C23' C24' O2' Ru1' 173.2(5) . . . . ? C19' C24' O2' Ru1' -1.0(6) . . . . ? C20' C19' O1' Ru1' -169.8(5) . . . . ? C24' C19' O1' Ru1' 6.3(7) . . . . ? C23 C24 O2 Ru1 -175.0(5) . . . . ? C19 C24 O2 Ru1 2.2(6) . . . . ? C20 C19 O1 Ru1 173.7(5) . . . . ? C24 C19 O1 Ru1 -3.0(6) . . . . ? C18' C13' P1' C1' -126.7(5) . . . . ? C14' C13' P1' C1' 57.2(6) . . . . ? C18' C13' P1' C7' -17.9(6) . . . . ? C14' C13' P1' C7' 166.0(5) . . . . ? C18' C13' P1' Ru1' 105.5(5) . . . . ? C14' C13' P1' Ru1' -70.6(6) . . . . ? C2' C1' P1' C13' 4.9(6) . . . . ? C6' C1' P1' C13' -179.3(5) . . . . ? C2' C1' P1' C7' -104.3(6) . . . . ? C6' C1' P1' C7' 71.6(5) . . . . ? C2' C1' P1' Ru1' 130.5(5) . . . . ? C6' C1' P1' Ru1' -53.7(5) . . . . ? C12' C7' P1' C13' -77.9(5) . . . . ? C8' C7' P1' C13' 100.2(6) . . . . ? C12' C7' P1' C1' 33.2(6) . . . . ? C8' C7' P1' C1' -148.6(5) . . . . ? C12' C7' P1' Ru1' 159.8(4) . . . . ? C8' C7' P1' Ru1' -22.1(6) . . . . ? C8 C7 P1 C1 172.1(5) . . . . ? C12 C7 P1 C1 -10.0(6) . . . . ? C8 C7 P1 C13 -76.4(6) . . . . ? C12 C7 P1 C13 101.4(6) . . . . ? C8 C7 P1 Ru1 47.0(6) . . . . ? C12 C7 P1 Ru1 -135.2(5) . . . . ? C6 C1 P1 C7 121.2(7) . . . . ? C2 C1 P1 C7 -60.3(6) . . . . ? C6 C1 P1 C13 10.9(7) . . . . ? C2 C1 P1 C13 -170.6(5) . . . . ? C6 C1 P1 Ru1 -112.0(6) . . . . ? C2 C1 P1 Ru1 66.5(6) . . . . ? C18 C13 P1 C7 -8.5(7) . . . . ? C14 C13 P1 C7 171.0(5) . . . . ? C18 C13 P1 C1 103.2(6) . . . . ? C14 C13 P1 C1 -77.3(6) . . . . ? C18 C13 P1 Ru1 -133.8(5) . . . . ? C14 C13 P1 Ru1 45.7(6) . . . . ? O3' C26' Ru1' C27' 101(57) . . . . ? O3' C26' Ru1' O1' -82(57) . . . . ? O3' C26' Ru1' C25' 10(57) . . . . ? O3' C26' Ru1' O2' -75(57) . . . . ? O3' C26' Ru1' P1' -167(100) . . . . ? O4' C27' Ru1' C26' -135(15) . . . . ? O4' C27' Ru1' O1' 45(16) . . . . ? O4' C27' Ru1' C25' -41(15) . . . . ? O4' C27' Ru1' O2' 12(17) . . . . ? O4' C27' Ru1' P1' 131(15) . . . . ? C19' O1' Ru1' C26' 2(3) . . . . ? C19' O1' Ru1' C27' 178.4(4) . . . . ? C19' O1' Ru1' C25' -90.5(4) . . . . ? C19' O1' Ru1' O2' -5.1(4) . . . . ? C19' O1' Ru1' P1' 86.8(4) . . . . ? N1' C25' Ru1' C26' -133(3) . . . . ? N1' C25' Ru1' C27' 137(3) . . . . ? N1' C25' Ru1' O1' 41(3) . . . . ? N1' C25' Ru1' O2' -38(3) . . . . ? N1' C25' Ru1' P1' 24(4) . . . . ? C24' O2' Ru1' C26' -176.1(4) . . . . ? C24' O2' Ru1' C27' 36(2) . . . . ? C24' O2' Ru1' O1' 3.2(4) . . . . ? C24' O2' Ru1' C25' 89.7(4) . . . . ? C24' O2' Ru1' P1' -82.4(4) . . . . ? C13' P1' Ru1' C26' 115.9(3) . . . . ? C1' P1' Ru1' C26' -6.8(3) . . . . ? C7' P1' Ru1' C26' -126.5(3) . . . . ? C13' P1' Ru1' C27' -154.2(3) . . . . ? C1' P1' Ru1' C27' 83.0(3) . . . . ? C7' P1' Ru1' C27' -36.6(3) . . . . ? C13' P1' Ru1' O1' -59.0(3) . . . . ? C1' P1' Ru1' O1' 178.3(3) . . . . ? C7' P1' Ru1' O1' 58.6(2) . . . . ? C13' P1' Ru1' C25' -41.8(11) . . . . ? C1' P1' Ru1' C25' -164.5(10) . . . . ? C7' P1' Ru1' C25' 75.8(10) . . . . ? C13' P1' Ru1' O2' 20.1(3) . . . . ? C1' P1' Ru1' O2' -102.6(3) . . . . ? C7' P1' Ru1' O2' 137.8(2) . . . . ? O4 C27 Ru1 C26 -66(22) . . . . ? O4 C27 Ru1 O1 117(22) . . . . ? O4 C27 Ru1 O2 121(20) . . . . ? O4 C27 Ru1 N1' -157(22) . . . . ? O4 C27 Ru1 P1 29(22) . . . . ? O3 C26 Ru1 C27 -23(15) . . . . ? O3 C26 Ru1 O1 130(15) . . . . ? O3 C26 Ru1 O2 157(15) . . . . ? O3 C26 Ru1 N1' 71(15) . . . . ? O3 C26 Ru1 P1 -110(15) . . . . ? C19 O1 Ru1 C27 -177.0(4) . . . . ? C19 O1 Ru1 C26 31(2) . . . . ? C19 O1 Ru1 O2 3.2(4) . . . . ? C19 O1 Ru1 N1' 89.3(4) . . . . ? C19 O1 Ru1 P1 -89.8(4) . . . . ? C24 O2 Ru1 C27 -6(4) . . . . ? C24 O2 Ru1 C26 179.8(4) . . . . ? C24 O2 Ru1 O1 -2.9(4) . . . . ? C24 O2 Ru1 N1' -89.0(4) . . . . ? C24 O2 Ru1 P1 84.9(4) . . . . ? C25' N1' Ru1 C27 -116(4) . . . . ? C25' N1' Ru1 C26 155(4) . . . . ? C25' N1' Ru1 O1 -20(4) . . . . ? C25' N1' Ru1 O2 60(4) . . . . ? C25' N1' Ru1 P1 -13(5) . . . . ? C7 P1 Ru1 C27 -84.4(3) . . . . ? C1 P1 Ru1 C27 153.8(3) . . . . ? C13 P1 Ru1 C27 34.6(3) . . . . ? C7 P1 Ru1 C26 3.9(3) . . . . ? C1 P1 Ru1 C26 -117.9(3) . . . . ? C13 P1 Ru1 C26 122.9(3) . . . . ? C7 P1 Ru1 O1 179.0(3) . . . . ? C1 P1 Ru1 O1 57.1(3) . . . . ? C13 P1 Ru1 O1 -62.0(3) . . . . ? C7 P1 Ru1 O2 98.9(3) . . . . ? C1 P1 Ru1 O2 -23.0(3) . . . . ? C13 P1 Ru1 O2 -142.2(3) . . . . ? C7 P1 Ru1 N1' 171.3(14) . . . . ? C1 P1 Ru1 N1' 49.5(14) . . . . ? C13 P1 Ru1 N1' -69.7(14) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.749 _refine_diff_density_min -0.722 _refine_diff_density_rms 0.141 #===END data_9A.2CH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 633575' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H34 Cl12 N O11 P2 Ru2' _chemical_formula_weight 1574.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 '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 12.433(12) _cell_length_b 14.524(12) _cell_length_c 17.893(16) _cell_angle_alpha 82.55(3) _cell_angle_beta 72.74(3) _cell_angle_gamma 77.12(3) _cell_volume 3001(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.742 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1562 _exptl_absorpt_coefficient_mu 10.005 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.432 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 22595 _diffrn_reflns_av_R_equivalents 0.0975 _diffrn_reflns_av_sigmaI/netI 0.1380 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 65.07 _reflns_number_total 9530 _reflns_number_gt 5677 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1094P)^2^+9.9723P] 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 9530 _refine_ls_number_parameters 748 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1387 _refine_ls_R_factor_gt 0.0687 _refine_ls_wR_factor_ref 0.2220 _refine_ls_wR_factor_gt 0.1800 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.005 _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 0.15717(7) 0.48698(5) 0.30206(4) 0.0325(2) Uani 1 1 d . . . Ru2 Ru 0.40509(8) 0.14245(6) 0.25932(4) 0.0385(3) Uani 1 1 d . . . C25 C 0.2450(10) 0.3498(7) 0.2922(5) 0.037(3) Uani 1 1 d . . . C27 C 0.0547(10) 0.4465(8) 0.3942(6) 0.042(3) Uani 1 1 d . . . C26 C 0.0621(10) 0.4669(7) 0.2422(5) 0.039(3) Uani 1 1 d . . . C53 C 0.5176(11) 0.0350(9) 0.2239(6) 0.049(3) Uani 1 1 d . . . C52 C 0.3210(10) 0.0700(7) 0.3406(6) 0.039(3) Uani 1 1 d . . . C13 C -0.0714(9) 0.6761(7) 0.3884(5) 0.036(3) Uani 1 1 d . . . C18 C -0.1519(10) 0.6172(8) 0.3999(5) 0.042(3) Uani 1 1 d . . . H18A H -0.1380 0.5686 0.3655 0.050 Uiso 1 1 calc R . . C17 C -0.2511(10) 0.6305(9) 0.4613(5) 0.047(3) Uani 1 1 d . . . H17A H -0.3052 0.5908 0.4686 0.056 Uiso 1 1 calc R . . C16 C -0.2728(11) 0.7010(10) 0.5127(6) 0.056(4) Uani 1 1 d . . . H16A H -0.3400 0.7083 0.5558 0.067 Uiso 1 1 calc R . . C15 C -0.1952(12) 0.7603(9) 0.5002(6) 0.057(4) Uani 1 1 d . . . H15A H -0.2105 0.8097 0.5340 0.069 Uiso 1 1 calc R . . C14 C -0.0953(11) 0.7482(8) 0.4386(5) 0.046(3) Uani 1 1 d . . . H14A H -0.0428 0.7895 0.4306 0.055 Uiso 1 1 calc R . . C7 C 0.1566(10) 0.7237(7) 0.3223(5) 0.038(3) Uani 1 1 d . . . C12 C 0.1787(10) 0.7158(7) 0.3959(5) 0.039(3) Uani 1 1 d . . . H12A H 0.1380 0.6792 0.4383 0.046 Uiso 1 1 calc R . . C11 C 0.2590(11) 0.7608(8) 0.4068(6) 0.045(3) Uani 1 1 d . . . H11A H 0.2699 0.7575 0.4575 0.055 Uiso 1 1 calc R . . C10 C 0.3251(12) 0.8116(8) 0.3440(7) 0.052(3) Uani 1 1 d . . . H10A H 0.3825 0.8405 0.3511 0.063 Uiso 1 1 calc R . . C9 C 0.3030(11) 0.8180(8) 0.2703(6) 0.048(3) Uani 1 1 d . . . H9A H 0.3457 0.8523 0.2272 0.057 Uiso 1 1 calc R . . C8 C 0.2205(11) 0.7752(8) 0.2599(6) 0.045(3) Uani 1 1 d . . . H8A H 0.2068 0.7808 0.2099 0.054 Uiso 1 1 calc R . . C1 C 0.0187(10) 0.7047(7) 0.2200(5) 0.038(3) Uani 1 1 d . . . C6 C -0.0852(11) 0.7695(8) 0.2256(6) 0.050(3) Uani 1 1 d . . . H6A H -0.1360 0.7851 0.2755 0.060 Uiso 1 1 calc R . . C5 C -0.1130(11) 0.8106(9) 0.1574(6) 0.056(3) Uani 1 1 d . . . H5A H -0.1846 0.8525 0.1610 0.067 Uiso 1 1 calc R . . C4 C -0.0382(11) 0.7913(8) 0.0850(6) 0.052(3) Uani 1 1 d . . . H4A H -0.0576 0.8213 0.0390 0.062 Uiso 1 1 calc R . . C3 C 0.0673(11) 0.7271(8) 0.0785(6) 0.049(3) Uani 1 1 d . . . H3A H 0.1199 0.7141 0.0286 0.059 Uiso 1 1 calc R . . C2 C 0.0923(10) 0.6833(8) 0.1469(5) 0.043(3) Uani 1 1 d . . . H2A H 0.1613 0.6379 0.1434 0.051 Uiso 1 1 calc R . . C19 C 0.3631(9) 0.5419(7) 0.3095(5) 0.034(3) Uani 1 1 d . . . C20 C 0.4483(9) 0.5699(7) 0.3331(5) 0.034(3) Uani 1 1 d . . . C21 C 0.5253(10) 0.6167(7) 0.2812(5) 0.041(3) Uani 1 1 d . . . C22 C 0.5253(10) 0.6355(7) 0.1996(5) 0.040(3) Uani 1 1 d . . . C23 C 0.4478(9) 0.6037(7) 0.1737(5) 0.033(2) Uani 1 1 d . . . C24 C 0.3626(10) 0.5583(7) 0.2273(5) 0.033(3) Uani 1 1 d . . . C33 C 0.5492(10) 0.2399(8) 0.3016(5) 0.040(3) Uani 1 1 d . . . C32 C 0.6050(9) 0.2811(8) 0.3410(5) 0.038(3) Uani 1 1 d . . . C31 C 0.6711(11) 0.3480(8) 0.3046(6) 0.042(3) Uani 1 1 d . . . C30 C 0.6805(10) 0.3785(7) 0.2264(6) 0.042(3) Uani 1 1 d . . . C29 C 0.6233(10) 0.3390(7) 0.1855(5) 0.038(3) Uani 1 1 d . . . C28 C 0.5589(10) 0.2707(8) 0.2202(5) 0.039(3) Uani 1 1 d . . . C46 C 0.2780(10) 0.2717(7) 0.0732(5) 0.040(3) Uani 1 1 d . . . C51 C 0.3169(10) 0.3498(7) 0.0828(5) 0.038(3) Uani 1 1 d . . . H51A H 0.3774 0.3428 0.1066 0.045 Uiso 1 1 calc R . . C50 C 0.2676(11) 0.4374(8) 0.0579(5) 0.044(3) Uani 1 1 d . . . H50A H 0.2970 0.4909 0.0623 0.053 Uiso 1 1 calc R . . C49 C 0.1755(11) 0.4502(8) 0.0262(6) 0.050(3) Uani 1 1 d . . . H49A H 0.1411 0.5118 0.0101 0.060 Uiso 1 1 calc R . . C48 C 0.1347(11) 0.3717(9) 0.0186(6) 0.054(3) Uani 1 1 d . . . H48A H 0.0714 0.3801 -0.0027 0.065 Uiso 1 1 calc R . . C47 C 0.1845(11) 0.2803(9) 0.0414(6) 0.052(3) Uani 1 1 d . . . H47A H 0.1567 0.2264 0.0359 0.062 Uiso 1 1 calc R . . C40 C 0.3140(11) -0.0197(8) 0.0891(6) 0.047(3) Uani 1 1 d . . . C45 C 0.2059(12) 0.0021(9) 0.0769(7) 0.062(4) Uani 1 1 d . . . H45A H 0.1463 0.0457 0.1083 0.074 Uiso 1 1 calc R . . C44 C 0.1852(13) -0.0401(9) 0.0189(7) 0.069(4) Uani 1 1 d . . . H44A H 0.1119 -0.0233 0.0092 0.082 Uiso 1 1 calc R . . C43 C 0.2698(12) -0.1063(8) -0.0252(6) 0.056(4) Uani 1 1 d . . . H43A H 0.2543 -0.1370 -0.0635 0.067 Uiso 1 1 calc R . . C42 C 0.3771(11) -0.1270(8) -0.0128(6) 0.050(3) Uani 1 1 d . . . H42A H 0.4361 -0.1709 -0.0443 0.060 Uiso 1 1 calc R . . C41 C 0.4020(10) -0.0854(7) 0.0449(5) 0.040(3) Uani 1 1 d . . . H41A H 0.4758 -0.1012 0.0536 0.048 Uiso 1 1 calc R . . C34 C 0.0995(11) 0.1289(8) 0.2757(6) 0.046(3) Uani 1 1 d . . . C39 C 0.0352(10) 0.2006(8) 0.3217(6) 0.048(3) Uani 1 1 d . . . H39A H 0.0398 0.2646 0.3046 0.058 Uiso 1 1 calc R . . C38 C -0.0377(13) 0.1775(9) 0.3947(7) 0.064(4) Uani 1 1 d . . . H38A H -0.0822 0.2262 0.4282 0.077 Uiso 1 1 calc R . . C37 C -0.0451(12) 0.0854(10) 0.4179(7) 0.068(4) Uani 1 1 d . . . H37A H -0.0930 0.0702 0.4683 0.081 Uiso 1 1 calc R . . C36 C 0.0164(14) 0.0136(10) 0.3691(8) 0.076(4) Uani 1 1 d . . . H36A H 0.0075 -0.0499 0.3847 0.091 Uiso 1 1 calc R . . C35 C 0.0923(11) 0.0353(9) 0.2958(8) 0.061(4) Uani 1 1 d . . . H35A H 0.1367 -0.0129 0.2619 0.074 Uiso 1 1 calc R . . Cl1 Cl 0.4430(2) 0.54998(19) 0.43126(12) 0.0445(7) Uani 1 1 d . . . Cl2 Cl 0.6219(3) 0.6603(2) 0.31244(14) 0.0506(8) Uani 1 1 d . . . Cl3 Cl 0.6203(3) 0.7001(2) 0.13769(14) 0.0501(7) Uani 1 1 d . . . Cl4 Cl 0.4413(2) 0.6269(2) 0.07814(12) 0.0440(7) Uani 1 1 d . . . Cl5 Cl 0.5926(3) 0.2438(2) 0.43939(13) 0.0517(8) Uani 1 1 d . . . Cl6 Cl 0.7431(3) 0.3975(2) 0.35594(14) 0.0509(8) Uani 1 1 d . . . Cl7 Cl 0.7630(3) 0.4619(2) 0.17750(15) 0.0510(8) Uani 1 1 d . . . Cl8 Cl 0.6335(3) 0.3730(2) 0.08649(13) 0.0476(7) Uani 1 1 d . . . Cl9 Cl 0.9269(5) 0.2216(4) 0.1440(2) 0.1182(18) Uani 1 1 d . . . Cl10 Cl 0.8931(6) 0.0279(4) 0.1776(4) 0.151(3) Uani 1 1 d . . . N1 N 0.2931(8) 0.2727(6) 0.2866(4) 0.039(2) Uani 1 1 d . . . O1 O 0.2756(6) 0.5085(4) 0.3569(3) 0.0318(16) Uani 1 1 d . . . O2 O 0.2826(6) 0.5330(5) 0.2065(3) 0.0343(17) Uani 1 1 d . . . O6 O 0.4880(7) 0.1744(5) 0.3353(3) 0.0409(19) Uani 1 1 d . . . O5 O 0.5050(6) 0.2284(5) 0.1826(3) 0.0423(19) Uani 1 1 d . . . O11 O 0.3353(7) 0.1783(5) 0.0905(3) 0.046(2) Uani 1 1 d . . . O10 O 0.3389(7) 0.0165(5) 0.1505(4) 0.0425(19) Uani 1 1 d . . . O9 O 0.1723(7) 0.1541(5) 0.2008(4) 0.0416(18) Uani 1 1 d . . . O4 O -0.0067(7) 0.4194(5) 0.4502(4) 0.047(2) Uani 1 1 d . . . O3 O 0.0070(7) 0.4510(6) 0.2059(4) 0.051(2) Uani 1 1 d . . . O8 O 0.2765(8) 0.0269(6) 0.3953(4) 0.062(3) Uani 1 1 d . . . O7 O 0.5841(8) -0.0325(6) 0.2000(5) 0.063(2) Uani 1 1 d . . . P1 P 0.0604(2) 0.65189(18) 0.30901(12) 0.0344(7) Uani 1 1 d . . . P2 P 0.3095(3) 0.12316(19) 0.17400(14) 0.0392(7) Uani 1 1 d . . . C54 C 0.8487(17) 0.1395(12) 0.2123(9) 0.103(6) Uani 1 1 d . . . H54A H 0.8627 0.1377 0.2642 0.124 Uiso 1 1 calc R . . H54B H 0.7654 0.1610 0.2186 0.124 Uiso 1 1 calc R . . Cl11 Cl 0.5758(7) 0.8925(5) 0.3915(4) 0.171(3) Uani 1 1 d . . . Cl12 Cl 0.7473(9) 0.9936(7) 0.3543(12) 0.377(11) Uani 1 1 d . . . C55 C 0.607(2) 0.9847(16) 0.4236(18) 0.171(13) Uani 1 1 d . . . H55A H 0.6119 0.9715 0.4783 0.205 Uiso 1 1 calc R . . H55B H 0.5489 1.0431 0.4203 0.205 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0348(5) 0.0404(5) 0.0204(3) -0.0044(3) -0.0056(3) -0.0051(4) Ru2 0.0452(6) 0.0435(5) 0.0249(4) -0.0069(3) -0.0096(3) -0.0024(4) C25 0.048(7) 0.039(6) 0.020(4) -0.010(4) -0.006(4) -0.005(6) C27 0.044(7) 0.046(6) 0.033(5) 0.007(5) -0.016(5) -0.006(6) C26 0.041(7) 0.044(6) 0.031(5) -0.006(4) -0.006(5) -0.014(6) C53 0.054(8) 0.061(8) 0.028(5) -0.003(5) -0.006(5) -0.006(7) C52 0.045(7) 0.040(6) 0.034(5) -0.009(5) -0.009(5) -0.012(6) C13 0.034(7) 0.046(6) 0.020(4) -0.001(4) -0.004(4) 0.001(6) C18 0.041(7) 0.053(7) 0.029(5) -0.001(4) -0.010(5) -0.004(6) C17 0.024(6) 0.078(8) 0.033(5) 0.001(5) -0.008(4) -0.002(6) C16 0.036(8) 0.096(10) 0.027(5) 0.005(6) -0.005(5) -0.005(8) C15 0.061(10) 0.064(8) 0.035(6) -0.008(5) -0.009(6) 0.011(8) C14 0.046(8) 0.052(7) 0.036(5) -0.003(5) -0.008(5) -0.009(6) C7 0.042(7) 0.042(6) 0.031(5) -0.002(4) -0.009(5) -0.010(5) C12 0.044(7) 0.045(6) 0.028(5) -0.008(4) -0.010(5) -0.008(6) C11 0.052(8) 0.051(7) 0.034(5) -0.015(5) -0.016(5) 0.003(6) C10 0.054(9) 0.040(6) 0.068(7) -0.009(6) -0.028(7) -0.001(6) C9 0.047(8) 0.044(7) 0.055(6) -0.007(5) -0.016(6) -0.010(6) C8 0.050(8) 0.047(6) 0.031(5) 0.000(5) -0.007(5) -0.003(6) C1 0.045(7) 0.042(6) 0.030(5) 0.001(4) -0.012(5) -0.016(6) C6 0.052(8) 0.061(7) 0.035(5) 0.000(5) -0.015(5) -0.008(7) C5 0.054(9) 0.065(8) 0.047(6) 0.006(5) -0.025(6) -0.003(7) C4 0.067(9) 0.058(7) 0.035(5) -0.003(5) -0.029(6) 0.000(7) C3 0.064(9) 0.054(7) 0.029(5) -0.005(5) -0.014(5) -0.013(7) C2 0.046(8) 0.053(7) 0.028(5) -0.005(4) -0.009(5) -0.007(6) C19 0.037(7) 0.038(6) 0.021(4) -0.004(4) -0.007(4) 0.001(5) C20 0.037(7) 0.043(6) 0.024(4) -0.002(4) -0.011(4) -0.010(5) C21 0.050(8) 0.044(6) 0.028(5) -0.010(4) -0.016(5) 0.002(6) C22 0.041(7) 0.047(6) 0.023(4) 0.001(4) 0.002(4) -0.010(6) C23 0.030(6) 0.043(6) 0.025(4) -0.005(4) 0.000(4) -0.011(5) C24 0.037(7) 0.037(6) 0.024(4) -0.010(4) -0.009(4) -0.002(5) C33 0.040(7) 0.048(6) 0.029(5) -0.001(4) -0.012(5) 0.000(6) C32 0.021(6) 0.059(7) 0.032(5) -0.015(5) -0.004(4) -0.002(6) C31 0.051(8) 0.046(6) 0.037(5) -0.011(5) -0.025(5) -0.004(6) C30 0.045(8) 0.045(6) 0.037(5) -0.005(4) -0.010(5) -0.008(6) C29 0.038(7) 0.044(6) 0.027(5) -0.002(4) -0.009(4) 0.001(6) C28 0.034(7) 0.055(7) 0.026(4) -0.009(5) -0.008(4) 0.000(6) C46 0.052(8) 0.044(6) 0.028(5) -0.001(4) -0.014(5) -0.011(6) C51 0.041(7) 0.053(7) 0.015(4) 0.000(4) -0.001(4) -0.009(6) C50 0.061(9) 0.050(7) 0.024(4) -0.007(4) -0.011(5) -0.012(6) C49 0.057(9) 0.051(7) 0.037(5) -0.005(5) -0.013(5) 0.002(7) C48 0.052(9) 0.065(8) 0.048(6) -0.003(6) -0.021(6) -0.009(7) C47 0.060(9) 0.056(7) 0.049(6) 0.000(5) -0.028(6) -0.015(7) C40 0.045(8) 0.060(7) 0.033(5) -0.005(5) -0.012(5) -0.006(6) C45 0.068(10) 0.064(8) 0.049(6) -0.022(6) -0.015(6) 0.003(8) C44 0.064(10) 0.075(9) 0.075(8) -0.029(7) -0.036(8) 0.005(8) C43 0.070(10) 0.057(8) 0.046(6) -0.013(6) -0.022(6) -0.011(7) C42 0.050(9) 0.057(7) 0.037(5) -0.013(5) -0.001(5) -0.007(7) C41 0.046(7) 0.042(6) 0.029(5) -0.007(4) -0.007(5) -0.005(6) C34 0.049(8) 0.049(7) 0.037(5) -0.004(5) -0.011(5) -0.002(6) C39 0.049(8) 0.055(7) 0.037(5) -0.009(5) -0.004(5) -0.011(6) C38 0.076(11) 0.065(9) 0.042(6) -0.007(6) -0.008(6) -0.003(8) C37 0.065(10) 0.074(10) 0.048(7) 0.011(7) 0.002(6) -0.013(8) C36 0.073(11) 0.052(8) 0.086(10) 0.014(7) -0.006(8) -0.011(8) C35 0.043(9) 0.050(8) 0.076(8) -0.004(6) 0.004(6) -0.005(7) Cl1 0.0481(18) 0.0644(17) 0.0237(10) -0.0015(10) -0.0154(10) -0.0098(14) Cl2 0.0505(19) 0.0687(19) 0.0396(12) -0.0037(12) -0.0196(12) -0.0165(16) Cl3 0.0465(19) 0.0689(19) 0.0364(12) 0.0049(12) -0.0107(12) -0.0204(16) Cl4 0.0436(17) 0.0685(18) 0.0216(10) 0.0020(10) -0.0101(10) -0.0159(14) Cl5 0.058(2) 0.0744(19) 0.0274(11) -0.0038(11) -0.0189(12) -0.0121(16) Cl6 0.0504(19) 0.0687(19) 0.0420(13) -0.0112(12) -0.0228(13) -0.0107(16) Cl7 0.0485(19) 0.0647(18) 0.0445(13) 0.0012(12) -0.0180(13) -0.0169(16) Cl8 0.0532(19) 0.0653(17) 0.0278(11) 0.0030(11) -0.0146(11) -0.0177(15) Cl9 0.101(4) 0.151(4) 0.079(3) -0.005(3) -0.019(3) 0.011(3) Cl10 0.150(6) 0.130(4) 0.199(6) -0.065(4) -0.100(5) 0.020(4) N1 0.043(6) 0.051(6) 0.024(4) -0.012(4) -0.008(4) -0.011(5) O1 0.032(4) 0.042(4) 0.022(3) -0.006(3) -0.006(3) -0.007(3) O2 0.037(5) 0.046(4) 0.020(3) -0.004(3) -0.008(3) -0.008(4) O6 0.045(5) 0.052(4) 0.027(3) -0.003(3) -0.012(3) -0.009(4) O5 0.041(5) 0.060(5) 0.025(3) -0.010(3) -0.010(3) -0.004(4) O11 0.055(5) 0.053(5) 0.028(3) -0.004(3) -0.013(3) -0.004(4) O10 0.048(5) 0.047(4) 0.037(3) -0.015(3) -0.018(3) -0.004(4) O9 0.042(5) 0.047(4) 0.035(3) -0.006(3) -0.009(3) -0.009(4) O4 0.045(5) 0.051(5) 0.036(4) 0.001(3) -0.002(3) -0.006(4) O3 0.034(5) 0.085(6) 0.040(4) -0.011(4) -0.010(4) -0.018(4) O8 0.088(7) 0.055(5) 0.041(4) -0.006(4) -0.009(4) -0.017(5) O7 0.066(7) 0.065(6) 0.053(5) -0.015(4) -0.014(4) 0.000(5) P1 0.0362(17) 0.0421(15) 0.0214(10) -0.0034(10) -0.0051(10) -0.0039(13) P2 0.0426(19) 0.0437(15) 0.0302(12) -0.0077(11) -0.0105(11) -0.0025(14) C54 0.106(16) 0.108(14) 0.080(10) -0.012(10) -0.019(10) 0.004(12) Cl11 0.232(9) 0.145(5) 0.160(5) 0.034(4) -0.118(6) -0.025(5) Cl12 0.134(8) 0.152(8) 0.83(3) -0.045(13) -0.128(14) -0.003(7) C55 0.16(3) 0.118(17) 0.30(3) -0.06(2) -0.17(3) 0.000(17) _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 C27 1.878(11) . ? Ru1 C26 1.901(11) . ? Ru1 C25 2.050(11) . ? Ru1 O1 2.091(7) . ? Ru1 O2 2.096(7) . ? Ru1 P1 2.430(3) . ? Ru2 C52 1.872(12) . ? Ru2 C53 1.885(13) . ? Ru2 O5 2.055(8) . ? Ru2 O6 2.082(7) . ? Ru2 N1 2.102(9) . ? Ru2 P2 2.271(3) . ? C25 N1 1.147(12) . ? C27 O4 1.148(12) . ? C26 O3 1.149(12) . ? C53 O7 1.168(13) . ? C52 O8 1.154(13) . ? C13 C14 1.391(14) . ? C13 C18 1.410(16) . ? C13 P1 1.822(10) . ? C18 C17 1.383(15) . ? C17 C16 1.394(17) . ? C16 C15 1.383(18) . ? C15 C14 1.389(16) . ? C7 C8 1.400(15) . ? C7 C12 1.409(12) . ? C7 P1 1.834(12) . ? C12 C11 1.378(16) . ? C11 C10 1.410(17) . ? C10 C9 1.412(15) . ? C9 C8 1.379(17) . ? C1 C2 1.383(14) . ? C1 C6 1.403(15) . ? C1 P1 1.841(9) . ? C6 C5 1.391(13) . ? C5 C4 1.374(16) . ? C4 C3 1.413(16) . ? C3 C2 1.391(13) . ? C19 O1 1.312(12) . ? C19 C20 1.403(15) . ? C19 C24 1.461(11) . ? C20 C21 1.356(15) . ? C20 Cl1 1.726(8) . ? C21 C22 1.451(12) . ? C21 Cl2 1.728(12) . ? C22 C23 1.370(15) . ? C22 Cl3 1.717(11) . ? C23 C24 1.421(14) . ? C23 Cl4 1.721(9) . ? C24 O2 1.296(12) . ? C33 O6 1.323(13) . ? C33 C32 1.387(15) . ? C33 C28 1.444(12) . ? C32 C31 1.384(16) . ? C32 Cl5 1.744(9) . ? C31 C30 1.391(13) . ? C31 Cl6 1.765(11) . ? C30 C29 1.402(15) . ? C30 Cl7 1.740(12) . ? C29 C28 1.382(16) . ? C29 Cl8 1.752(9) . ? C28 O5 1.356(13) . ? C46 C51 1.378(15) . ? C46 C47 1.413(16) . ? C46 O11 1.427(12) . ? C51 C50 1.363(14) . ? C50 C49 1.390(16) . ? C49 C48 1.383(17) . ? C48 C47 1.399(16) . ? C40 C45 1.387(17) . ? C40 C41 1.395(15) . ? C40 O10 1.416(12) . ? C45 C44 1.383(16) . ? C44 C43 1.381(17) . ? C43 C42 1.379(17) . ? C42 C41 1.400(14) . ? C34 C39 1.365(15) . ? C34 C35 1.376(16) . ? C34 O9 1.431(13) . ? C39 C38 1.400(16) . ? C38 C37 1.363(18) . ? C37 C36 1.386(19) . ? C36 C35 1.414(18) . ? Cl9 C54 1.814(19) . ? Cl10 C54 1.725(17) . ? O11 P2 1.580(7) . ? O10 P2 1.592(7) . ? O9 P2 1.603(8) . ? Cl11 C55 1.68(2) . ? Cl12 C55 1.84(3) . ? 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 C27 Ru1 C26 90.1(5) . . ? C27 Ru1 C25 88.5(4) . . ? C26 Ru1 C25 91.0(4) . . ? C27 Ru1 O1 95.6(4) . . ? C26 Ru1 O1 174.0(4) . . ? C25 Ru1 O1 87.2(3) . . ? C27 Ru1 O2 174.0(4) . . ? C26 Ru1 O2 95.9(4) . . ? C25 Ru1 O2 90.9(3) . . ? O1 Ru1 O2 78.4(3) . . ? C27 Ru1 P1 94.1(3) . . ? C26 Ru1 P1 89.5(3) . . ? C25 Ru1 P1 177.4(3) . . ? O1 Ru1 P1 92.09(19) . . ? O2 Ru1 P1 86.49(19) . . ? C52 Ru2 C53 91.9(5) . . ? C52 Ru2 O5 171.7(3) . . ? C53 Ru2 O5 90.1(4) . . ? C52 Ru2 O6 90.2(4) . . ? C53 Ru2 O6 94.4(4) . . ? O5 Ru2 O6 81.6(3) . . ? C52 Ru2 N1 95.8(4) . . ? C53 Ru2 N1 172.3(4) . . ? O5 Ru2 N1 82.2(3) . . ? O6 Ru2 N1 85.4(3) . . ? C52 Ru2 P2 93.0(3) . . ? C53 Ru2 P2 90.1(4) . . ? O5 Ru2 P2 95.1(2) . . ? O6 Ru2 P2 174.4(2) . . ? N1 Ru2 P2 89.6(2) . . ? N1 C25 Ru1 179.3(10) . . ? O4 C27 Ru1 178.3(10) . . ? O3 C26 Ru1 177.2(9) . . ? O7 C53 Ru2 176.9(11) . . ? O8 C52 Ru2 172.7(10) . . ? C14 C13 C18 118.9(10) . . ? C14 C13 P1 123.4(10) . . ? C18 C13 P1 117.7(7) . . ? C17 C18 C13 119.8(10) . . ? C18 C17 C16 121.0(13) . . ? C15 C16 C17 119.1(11) . . ? C16 C15 C14 120.7(11) . . ? C15 C14 C13 120.5(12) . . ? C8 C7 C12 118.7(11) . . ? C8 C7 P1 122.6(8) . . ? C12 C7 P1 118.1(8) . . ? C11 C12 C7 120.5(10) . . ? C12 C11 C10 121.2(9) . . ? C11 C10 C9 117.7(12) . . ? C8 C9 C10 121.1(12) . . ? C9 C8 C7 120.7(10) . . ? C2 C1 C6 119.6(9) . . ? C2 C1 P1 119.8(8) . . ? C6 C1 P1 120.5(7) . . ? C5 C6 C1 119.4(10) . . ? C4 C5 C6 120.8(11) . . ? C5 C4 C3 120.3(9) . . ? C2 C3 C4 118.4(10) . . ? C1 C2 C3 121.3(10) . . ? O1 C19 C20 125.0(8) . . ? O1 C19 C24 115.4(9) . . ? C20 C19 C24 119.3(10) . . ? C21 C20 C19 120.4(8) . . ? C21 C20 Cl1 122.4(8) . . ? C19 C20 Cl1 117.0(8) . . ? C20 C21 C22 121.3(11) . . ? C20 C21 Cl2 120.2(7) . . ? C22 C21 Cl2 118.3(9) . . ? C23 C22 C21 119.6(10) . . ? C23 C22 Cl3 121.1(7) . . ? C21 C22 Cl3 119.3(9) . . ? C22 C23 C24 120.4(8) . . ? C22 C23 Cl4 121.5(8) . . ? C24 C23 Cl4 117.8(8) . . ? O2 C24 C23 122.6(8) . . ? O2 C24 C19 118.6(10) . . ? C23 C24 C19 118.8(10) . . ? O6 C33 C32 122.9(8) . . ? O6 C33 C28 119.2(10) . . ? C32 C33 C28 117.9(11) . . ? C31 C32 C33 122.3(9) . . ? C31 C32 Cl5 120.0(8) . . ? C33 C32 Cl5 117.7(9) . . ? C32 C31 C30 120.3(10) . . ? C32 C31 Cl6 121.2(7) . . ? C30 C31 Cl6 118.5(10) . . ? C31 C30 C29 118.5(11) . . ? C31 C30 Cl7 122.2(9) . . ? C29 C30 Cl7 119.3(7) . . ? C28 C29 C30 122.3(8) . . ? C28 C29 Cl8 116.9(8) . . ? C30 C29 Cl8 120.8(9) . . ? O5 C28 C29 124.4(8) . . ? O5 C28 C33 116.9(11) . . ? C29 C28 C33 118.7(10) . . ? C51 C46 C47 121.6(10) . . ? C51 C46 O11 120.9(10) . . ? C47 C46 O11 117.3(10) . . ? C50 C51 C46 119.3(10) . . ? C51 C50 C49 121.5(11) . . ? C48 C49 C50 118.9(11) . . ? C49 C48 C47 121.6(11) . . ? C48 C47 C46 117.0(11) . . ? C45 C40 C41 121.0(10) . . ? C45 C40 O10 122.4(10) . . ? C41 C40 O10 116.3(10) . . ? C44 C45 C40 119.7(12) . . ? C43 C44 C45 120.8(13) . . ? C42 C43 C44 118.9(11) . . ? C43 C42 C41 122.1(10) . . ? C40 C41 C42 117.5(11) . . ? C39 C34 C35 123.2(11) . . ? C39 C34 O9 117.5(10) . . ? C35 C34 O9 119.1(10) . . ? C34 C39 C38 118.5(11) . . ? C37 C38 C39 120.2(12) . . ? C38 C37 C36 120.8(12) . . ? C37 C36 C35 119.8(13) . . ? C34 C35 C36 117.4(12) . . ? C25 N1 Ru2 169.1(9) . . ? C19 O1 Ru1 114.3(5) . . ? C24 O2 Ru1 112.8(5) . . ? C33 O6 Ru2 110.3(5) . . ? C28 O5 Ru2 111.2(6) . . ? C46 O11 P2 124.7(6) . . ? C40 O10 P2 128.2(6) . . ? C34 O9 P2 125.1(6) . . ? C13 P1 C7 106.5(5) . . ? C13 P1 C1 104.5(5) . . ? C7 P1 C1 105.6(5) . . ? C13 P1 Ru1 115.4(3) . . ? C7 P1 Ru1 109.6(3) . . ? C1 P1 Ru1 114.4(3) . . ? O11 P2 O10 101.2(4) . . ? O11 P2 O9 99.4(4) . . ? O10 P2 O9 107.2(4) . . ? O11 P2 Ru2 118.6(3) . . ? O10 P2 Ru2 111.6(3) . . ? O9 P2 Ru2 117.0(3) . . ? Cl10 C54 Cl9 109.8(10) . . ? Cl11 C55 Cl12 101.5(15) . . ? _diffrn_measured_fraction_theta_max 0.932 _diffrn_reflns_theta_full 65.07 _diffrn_measured_fraction_theta_full 0.932 _refine_diff_density_max 1.018 _refine_diff_density_min -1.496 _refine_diff_density_rms 0.155