data_kje24 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C51 H53 Cl N2 O3 Ru, 2(C H2 Cl2)' _chemical_formula_sum 'C53 H57 Cl5 N2 O3 Ru' _chemical_formula_weight 1048.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.2785(5) _cell_length_b 11.6123(5) _cell_length_c 20.1532(11) _cell_angle_alpha 96.245(3) _cell_angle_beta 96.109(3) _cell_angle_gamma 110.015(2) _cell_volume 2436.0(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9855 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 42.00 _exptl_crystal_description Blade _exptl_crystal_colour Gray/green _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 1.429 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1084 _exptl_absorpt_coefficient_mu 0.641 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.7926 _exptl_absorpt_correction_T_max 0.9445 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker KAPPA APEX II' _diffrn_measurement_method '\w scans; 22 settings' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 206634 _diffrn_reflns_av_R_equivalents 0.0520 _diffrn_reflns_av_sigmaI/netI 0.0463 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 44.63 _reflns_number_total 39081 _reflns_number_gt 30333 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2 v2009.7-0' _computing_cell_refinement 'Bruker SAINT-Plus v7.66A' _computing_data_reduction 'Bruker SAINT-Plus v7.66A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker XP v5.1' _computing_publication_material 'Bruker XCIF 2008' _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 matrix' _refine_ls_weighting_scheme Sigma _refine_ls_weighting_details 'w=1/s^2^(Fo^2^)' _atom_sites_solution_primary 'Direct methods' _atom_sites_solution_secondary 'Difference Fourier map' _atom_sites_solution_hydrogens 'Geometric positions' _refine_ls_hydrogen_treatment Riding _chemical_absolute_configuration ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 39081 _refine_ls_number_parameters 585 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0560 _refine_ls_R_factor_gt 0.0380 _refine_ls_wR_factor_ref 0.0670 _refine_ls_wR_factor_gt 0.0660 _refine_ls_goodness_of_fit_ref 1.937 _refine_ls_restrained_S_all 1.937 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.877557(7) 0.008207(7) 0.201672(3) 0.00949(1) Uani 1 1 d . . . Cl1 Cl 0.90024(2) -0.14236(2) 0.122046(10) 0.01641(4) Uani 1 1 d . . . O1 O 0.92959(6) -0.09966(6) 0.27957(3) 0.01363(11) Uani 1 1 d . . . O2 O 0.79272(6) 0.06711(6) 0.27478(3) 0.01186(11) Uani 1 1 d . . . O3 O 0.90869(7) 0.26995(6) 0.29936(3) 0.02031(14) Uani 1 1 d . . . N1 N 0.72468(7) 0.05810(7) 0.09047(4) 0.01394(13) Uani 1 1 d . . . N2 N 0.92402(7) 0.17518(7) 0.09348(3) 0.01415(13) Uani 1 1 d . . . C1 C 0.84321(8) 0.09516(8) 0.12711(4) 0.01129(14) Uani 1 1 d . . . C2 C 0.72042(9) 0.11831(10) 0.03009(4) 0.01871(18) Uani 1 1 d . . . H2A H 0.6739 0.1764 0.0350 0.022 Uiso 1 1 calc R . . H2B H 0.6796 0.0562 -0.0110 0.022 Uiso 1 1 calc R . . C3 C 0.86136(9) 0.18719(9) 0.02787(4) 0.01771(17) Uani 1 1 d . . . H3A H 0.8904 0.1481 -0.0102 0.021 Uiso 1 1 calc R . . H3B H 0.8783 0.2753 0.0236 0.021 Uiso 1 1 calc R . . C4 C 0.60617(8) -0.00636(9) 0.11331(4) 0.01451(16) Uani 1 1 d . . . C5 C 0.53985(9) -0.13229(9) 0.08935(5) 0.01749(17) Uani 1 1 d . . . C6 C 0.42162(9) -0.18951(10) 0.10976(5) 0.02108(19) Uani 1 1 d . . . H6 H 0.3780 -0.2760 0.0956 0.025 Uiso 1 1 calc R . . C7 C 0.36609(10) -0.12472(11) 0.14975(5) 0.0230(2) Uani 1 1 d . . . C8 C 0.43206(10) 0.00208(11) 0.17087(5) 0.0223(2) Uani 1 1 d . . . H8 H 0.3945 0.0482 0.1978 0.027 Uiso 1 1 calc R . . C9 C 0.55194(9) 0.06277(10) 0.15336(4) 0.01786(17) Uani 1 1 d . . . C10 C 0.58761(11) -0.20476(11) 0.03951(6) 0.0269(2) Uani 1 1 d . . . H10A H 0.5494 -0.2934 0.0421 0.040 Uiso 1 1 calc R . . H10B H 0.6808 -0.1780 0.0500 0.040 Uiso 1 1 calc R . . H10C H 0.5639 -0.1903 -0.0062 0.040 Uiso 1 1 calc R . . C11 C 0.23580(11) -0.18700(13) 0.16885(6) 0.0346(3) Uani 1 1 d . . . H11A H 0.1967 -0.2711 0.1433 0.052 Uiso 1 1 calc R . . H11B H 0.1816 -0.1390 0.1583 0.052 Uiso 1 1 calc R . . H11C H 0.2446 -0.1914 0.2173 0.052 Uiso 1 1 calc R . . C12 C 0.61897(11) 0.19985(10) 0.17633(5) 0.0247(2) Uani 1 1 d . . . H12A H 0.6216 0.2436 0.1373 0.037 Uiso 1 1 calc R . . H12B H 0.7063 0.2160 0.1980 0.037 Uiso 1 1 calc R . . H12C H 0.5727 0.2293 0.2087 0.037 Uiso 1 1 calc R . . C13 C 1.05275(9) 0.25797(9) 0.11850(4) 0.01525(16) Uani 1 1 d . . . C14 C 1.15637(9) 0.22365(9) 0.10523(4) 0.01807(17) Uani 1 1 d . . . C15 C 1.27949(10) 0.30652(11) 0.13289(5) 0.0240(2) Uani 1 1 d . . . H15 H 1.3509 0.2843 0.1250 0.029 Uiso 1 1 calc R . . C16 C 1.30004(11) 0.42005(11) 0.17151(5) 0.0271(2) Uani 1 1 d . . . C17 C 1.19527(11) 0.45246(10) 0.18147(5) 0.0246(2) Uani 1 1 d . . . H17 H 1.2086 0.5309 0.2069 0.029 Uiso 1 1 calc R . . C18 C 1.07062(10) 0.37351(9) 0.15534(5) 0.01903(18) Uani 1 1 d . . . C19 C 1.13911(10) 0.10129(10) 0.06529(5) 0.0220(2) Uani 1 1 d . . . H19A H 1.0697 0.0358 0.0795 0.033 Uiso 1 1 calc R . . H19B H 1.2184 0.0843 0.0731 0.033 Uiso 1 1 calc R . . H19C H 1.1179 0.1035 0.0171 0.033 Uiso 1 1 calc R . . C20 C 1.43302(13) 0.50729(14) 0.20159(7) 0.0422(3) Uani 1 1 d . . . H20A H 1.4645 0.5686 0.1717 0.063 Uiso 1 1 calc R . . H20B H 1.4898 0.4600 0.2066 0.063 Uiso 1 1 calc R . . H20C H 1.4311 0.5500 0.2460 0.063 Uiso 1 1 calc R . . C21 C 0.96130(11) 0.41354(10) 0.16861(5) 0.0228(2) Uani 1 1 d . . . H21A H 0.9221 0.3738 0.2053 0.034 Uiso 1 1 calc R . . H21B H 0.8977 0.3891 0.1277 0.034 Uiso 1 1 calc R . . H21C H 0.9926 0.5039 0.1815 0.034 Uiso 1 1 calc R . . C22 C 1.04270(8) 0.10822(8) 0.23465(4) 0.01262(14) Uani 1 1 d . . . H22 H 1.0786 0.1870 0.2209 0.015 Uiso 1 1 calc R . . C23 C 1.11770(8) 0.06540(9) 0.28187(4) 0.01351(15) Uani 1 1 d . . . C24 C 1.24724(9) 0.13056(10) 0.30578(5) 0.01808(17) Uani 1 1 d . . . H24 H 1.2898 0.2065 0.2906 0.022 Uiso 1 1 calc R . . C25 C 1.31423(10) 0.08544(11) 0.35141(5) 0.0235(2) Uani 1 1 d . . . H25 H 1.4026 0.1295 0.3669 0.028 Uiso 1 1 calc R . . C26 C 1.25153(10) -0.02440(11) 0.37436(5) 0.0235(2) Uani 1 1 d . . . H26 H 1.2978 -0.0546 0.4059 0.028 Uiso 1 1 calc R . . C27 C 1.12245(10) -0.09145(10) 0.35227(4) 0.01883(18) Uani 1 1 d . . . H27 H 1.0802 -0.1661 0.3688 0.023 Uiso 1 1 calc R . . C28 C 1.05673(8) -0.04656(9) 0.30544(4) 0.01387(15) Uani 1 1 d . . . C29 C 0.85375(9) -0.22248(9) 0.29475(5) 0.01763(17) Uani 1 1 d . . . H29 H 0.8711 -0.2232 0.3444 0.021 Uiso 1 1 calc R . . C30 C 0.88911(11) -0.32275(10) 0.25689(5) 0.0239(2) Uani 1 1 d . . . H30A H 0.8632 -0.3288 0.2083 0.036 Uiso 1 1 calc R . . H30B H 0.8454 -0.4023 0.2714 0.036 Uiso 1 1 calc R . . H30C H 0.9817 -0.3021 0.2665 0.036 Uiso 1 1 calc R . . C31 C 0.71713(10) -0.23493(10) 0.27566(6) 0.0254(2) Uani 1 1 d . . . H31A H 0.7033 -0.1625 0.2982 0.038 Uiso 1 1 calc R . . H31B H 0.6609 -0.3103 0.2897 0.038 Uiso 1 1 calc R . . H31C H 0.6980 -0.2401 0.2266 0.038 Uiso 1 1 calc R . . C32 C 0.83163(8) 0.17450(8) 0.31201(4) 0.01270(15) Uani 1 1 d . . . C33 C 0.78083(8) 0.17676(8) 0.38150(4) 0.01188(14) Uani 1 1 d . . . C34 C 0.71468(8) 0.27188(8) 0.39111(4) 0.01403(15) Uani 1 1 d . . . C35 C 0.71556(11) 0.35821(10) 0.34819(5) 0.0220(2) Uani 1 1 d . . . H35 H 0.7586 0.3600 0.3101 0.026 Uiso 1 1 calc R . . C36 C 0.65405(12) 0.44200(11) 0.36048(6) 0.0283(2) Uani 1 1 d . . . H36 H 0.6526 0.4981 0.3297 0.034 Uiso 1 1 calc R . . C37 C 0.59530(11) 0.44451(10) 0.41683(6) 0.0277(2) Uani 1 1 d . . . H37 H 0.5562 0.5040 0.4259 0.033 Uiso 1 1 calc R . . C38 C 0.59381(10) 0.35976(10) 0.46001(6) 0.0254(2) Uani 1 1 d . . . H38 H 0.5530 0.3605 0.4989 0.031 Uiso 1 1 calc R . . C39 C 0.65138(10) 0.27372(9) 0.44704(5) 0.01992(18) Uani 1 1 d . . . H39 H 0.6479 0.2147 0.4767 0.024 Uiso 1 1 calc R . . C40 C 0.68470(8) 0.04849(8) 0.38800(4) 0.01262(14) Uani 1 1 d . . . C41 C 0.57622(9) -0.00704(9) 0.33932(4) 0.01541(16) Uani 1 1 d . . . H41 H 0.5628 0.0347 0.3028 0.018 Uiso 1 1 calc R . . C42 C 0.48766(9) -0.12215(9) 0.34332(5) 0.01860(17) Uani 1 1 d . . . H42 H 0.4152 -0.1594 0.3091 0.022 Uiso 1 1 calc R . . C43 C 0.50410(10) -0.18352(10) 0.39700(5) 0.02136(19) Uani 1 1 d . . . H43 H 0.4437 -0.2628 0.3996 0.026 Uiso 1 1 calc R . . C44 C 0.60927(10) -0.12798(10) 0.44651(5) 0.0222(2) Uani 1 1 d . . . H44 H 0.6204 -0.1685 0.4839 0.027 Uiso 1 1 calc R . . C45 C 0.69948(9) -0.01267(9) 0.44202(4) 0.01762(17) Uani 1 1 d . . . H45 H 0.7718 0.0243 0.4763 0.021 Uiso 1 1 calc R . . C46 C 0.90375(8) 0.21324(8) 0.43299(4) 0.01248(14) Uani 1 1 d . . . C47 C 0.94545(9) 0.31624(9) 0.48340(5) 0.01847(17) Uani 1 1 d . . . H47 H 0.8955 0.3670 0.4883 0.022 Uiso 1 1 calc R . . C48 C 1.06001(10) 0.34563(10) 0.52684(5) 0.0225(2) Uani 1 1 d . . . H48 H 1.0870 0.4159 0.5613 0.027 Uiso 1 1 calc R . . C49 C 1.13461(10) 0.27354(10) 0.52022(5) 0.02086(19) Uani 1 1 d . . . H49 H 1.2131 0.2944 0.5496 0.025 Uiso 1 1 calc R . . C50 C 1.09363(9) 0.17043(10) 0.47024(5) 0.02089(19) Uani 1 1 d . . . H50 H 1.1440 0.1200 0.4654 0.025 Uiso 1 1 calc R . . C51 C 0.97950(9) 0.14082(9) 0.42741(4) 0.01741(17) Uani 1 1 d . . . H51 H 0.9523 0.0697 0.3935 0.021 Uiso 1 1 calc R . . C61 C 0.73265(13) 0.56461(11) 0.01688(6) 0.0331(3) Uani 1 1 d . . . H61A H 0.7744 0.6544 0.0340 0.040 Uiso 1 1 calc R . . H61B H 0.6723 0.5547 -0.0246 0.040 Uiso 1 1 calc R . . Cl2 Cl 0.84922(4) 0.50327(3) -0.002979(18) 0.04563(9) Uani 1 1 d . . . Cl3 Cl 0.64752(4) 0.49083(3) 0.077905(17) 0.04519(8) Uani 1 1 d . . . C62 C 0.15896(13) 0.46940(15) 0.37423(9) 0.0536(4) Uani 1 1 d . . . H62A H 0.1418 0.4654 0.4213 0.064 Uiso 1 1 calc R . . H62B H 0.0886 0.4016 0.3443 0.064 Uiso 1 1 calc R . . Cl4 Cl 0.30213(4) 0.44696(3) 0.367269(19) 0.04433(8) Uani 1 1 d . . . Cl5 Cl 0.16108(3) 0.61270(3) 0.352576(16) 0.03867(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01054(3) 0.01053(3) 0.00776(2) 0.00180(2) 0.00074(2) 0.00431(2) Cl1 0.02138(10) 0.01623(10) 0.01322(8) -0.00009(7) 0.00231(7) 0.00956(8) O1 0.0141(3) 0.0127(3) 0.0143(3) 0.0048(2) 0.0007(2) 0.0047(2) O2 0.0129(3) 0.0127(3) 0.0096(2) 0.0012(2) 0.0020(2) 0.0041(2) O3 0.0260(4) 0.0141(3) 0.0164(3) 0.0025(2) 0.0076(3) 0.0003(3) N1 0.0137(3) 0.0185(4) 0.0108(3) 0.0057(3) 0.0007(2) 0.0066(3) N2 0.0162(3) 0.0160(4) 0.0102(3) 0.0053(3) 0.0015(2) 0.0050(3) C1 0.0139(4) 0.0116(4) 0.0091(3) 0.0008(3) 0.0017(3) 0.0056(3) C2 0.0218(4) 0.0250(5) 0.0120(3) 0.0074(3) 0.0003(3) 0.0110(4) C3 0.0228(5) 0.0202(5) 0.0111(3) 0.0066(3) 0.0014(3) 0.0081(4) C4 0.0132(4) 0.0211(5) 0.0106(3) 0.0039(3) 0.0001(3) 0.0080(3) C5 0.0155(4) 0.0206(5) 0.0166(4) 0.0035(3) -0.0013(3) 0.0077(4) C6 0.0159(4) 0.0237(5) 0.0222(4) 0.0079(4) -0.0011(3) 0.0052(4) C7 0.0161(4) 0.0384(6) 0.0167(4) 0.0111(4) 0.0021(3) 0.0106(4) C8 0.0193(4) 0.0377(6) 0.0129(4) 0.0033(4) 0.0026(3) 0.0139(4) C9 0.0174(4) 0.0260(5) 0.0117(3) 0.0015(3) -0.0010(3) 0.0109(4) C10 0.0200(5) 0.0244(6) 0.0333(5) -0.0060(4) 0.0003(4) 0.0085(4) C11 0.0180(5) 0.0549(8) 0.0311(6) 0.0181(6) 0.0068(4) 0.0088(5) C12 0.0265(5) 0.0273(6) 0.0210(4) -0.0036(4) -0.0005(4) 0.0139(4) C13 0.0165(4) 0.0160(4) 0.0119(3) 0.0057(3) 0.0029(3) 0.0028(3) C14 0.0181(4) 0.0226(5) 0.0128(3) 0.0059(3) 0.0047(3) 0.0048(4) C15 0.0173(4) 0.0338(6) 0.0177(4) 0.0060(4) 0.0047(3) 0.0038(4) C16 0.0223(5) 0.0294(6) 0.0188(4) 0.0038(4) 0.0017(4) -0.0040(4) C17 0.0294(5) 0.0177(5) 0.0189(4) 0.0020(4) 0.0030(4) -0.0007(4) C18 0.0253(5) 0.0162(5) 0.0143(4) 0.0060(3) 0.0040(3) 0.0045(4) C19 0.0195(5) 0.0276(5) 0.0194(4) 0.0025(4) 0.0067(3) 0.0082(4) C20 0.0259(6) 0.0463(8) 0.0356(6) -0.0019(6) 0.0007(5) -0.0070(6) C21 0.0321(6) 0.0175(5) 0.0195(4) 0.0037(4) 0.0044(4) 0.0094(4) C22 0.0132(4) 0.0145(4) 0.0108(3) 0.0025(3) 0.0024(3) 0.0055(3) C23 0.0132(4) 0.0173(4) 0.0109(3) 0.0000(3) 0.0005(3) 0.0076(3) C24 0.0145(4) 0.0217(5) 0.0168(4) -0.0023(3) -0.0003(3) 0.0073(4) C25 0.0160(4) 0.0339(6) 0.0204(4) -0.0048(4) -0.0040(3) 0.0133(4) C26 0.0252(5) 0.0367(6) 0.0150(4) 0.0004(4) -0.0032(3) 0.0222(5) C27 0.0242(5) 0.0247(5) 0.0134(3) 0.0035(3) 0.0009(3) 0.0166(4) C28 0.0155(4) 0.0178(4) 0.0107(3) 0.0008(3) 0.0003(3) 0.0098(3) C29 0.0219(4) 0.0130(4) 0.0204(4) 0.0080(3) 0.0054(3) 0.0070(4) C30 0.0300(5) 0.0156(5) 0.0286(5) 0.0046(4) 0.0034(4) 0.0113(4) C31 0.0194(5) 0.0155(5) 0.0421(6) 0.0109(4) 0.0064(4) 0.0045(4) C32 0.0148(4) 0.0136(4) 0.0098(3) 0.0022(3) 0.0015(3) 0.0052(3) C33 0.0143(4) 0.0118(4) 0.0096(3) 0.0012(3) 0.0021(3) 0.0048(3) C34 0.0144(4) 0.0128(4) 0.0135(3) -0.0008(3) -0.0008(3) 0.0048(3) C35 0.0322(5) 0.0192(5) 0.0170(4) 0.0022(3) 0.0003(4) 0.0133(4) C36 0.0378(6) 0.0215(5) 0.0301(5) 0.0050(4) -0.0020(5) 0.0179(5) C37 0.0229(5) 0.0198(5) 0.0416(6) -0.0028(4) 0.0003(4) 0.0127(4) C38 0.0213(5) 0.0193(5) 0.0361(6) -0.0012(4) 0.0113(4) 0.0076(4) C39 0.0201(4) 0.0173(5) 0.0242(4) 0.0032(4) 0.0081(4) 0.0076(4) C40 0.0147(4) 0.0129(4) 0.0110(3) 0.0020(3) 0.0038(3) 0.0054(3) C41 0.0146(4) 0.0182(4) 0.0141(3) 0.0038(3) 0.0026(3) 0.0062(3) C42 0.0141(4) 0.0197(5) 0.0197(4) 0.0016(3) 0.0017(3) 0.0039(3) C43 0.0192(4) 0.0169(5) 0.0253(5) 0.0064(4) 0.0048(4) 0.0017(4) C44 0.0225(5) 0.0205(5) 0.0221(4) 0.0103(4) 0.0031(4) 0.0037(4) C45 0.0183(4) 0.0182(5) 0.0144(3) 0.0052(3) 0.0010(3) 0.0037(4) C46 0.0133(4) 0.0135(4) 0.0105(3) 0.0028(3) 0.0031(3) 0.0040(3) C47 0.0205(4) 0.0163(4) 0.0177(4) -0.0013(3) -0.0014(3) 0.0078(4) C48 0.0232(5) 0.0192(5) 0.0201(4) -0.0034(4) -0.0052(4) 0.0057(4) C49 0.0168(4) 0.0254(5) 0.0182(4) 0.0043(4) -0.0018(3) 0.0059(4) C50 0.0191(4) 0.0275(5) 0.0197(4) 0.0039(4) 0.0021(3) 0.0131(4) C51 0.0189(4) 0.0202(5) 0.0143(3) -0.0005(3) 0.0013(3) 0.0096(4) C61 0.0476(8) 0.0243(6) 0.0293(5) 0.0064(5) 0.0059(5) 0.0144(5) Cl2 0.0670(2) 0.0429(2) 0.04364(18) 0.01835(15) 0.01986(17) 0.03382(18) Cl3 0.0482(2) 0.0413(2) 0.03807(16) 0.00997(14) 0.00856(15) 0.00431(16) C62 0.0224(6) 0.0487(9) 0.0834(12) 0.0330(9) 0.0023(7) -0.0005(6) Cl4 0.0505(2) 0.03431(18) 0.05009(19) -0.00748(14) -0.00303(15) 0.02493(15) Cl5 0.04093(17) 0.04657(19) 0.03525(15) 0.00178(13) 0.00160(13) 0.02677(15) _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 C22 1.8296(9) . yes Ru1 C1 1.9752(8) . yes Ru1 O2 2.0206(6) . yes Ru1 O1 2.2612(6) . yes Ru1 Cl1 2.3411(2) . yes O1 C28 1.3689(11) . ? O1 C29 1.4747(11) . ? O2 C32 1.2893(11) . ? O3 C32 1.2240(11) . ? N1 C1 1.3581(11) . ? N1 C4 1.4421(12) . ? N1 C2 1.4723(11) . ? N2 C1 1.3573(11) . ? N2 C13 1.4386(12) . ? N2 C3 1.4751(11) . ? C2 C3 1.5236(14) . ? C4 C5 1.3971(14) . ? C4 C9 1.4038(13) . ? C5 C6 1.3993(14) . ? C5 C10 1.4997(14) . ? C6 C7 1.3805(16) . ? C7 C8 1.3961(16) . ? C7 C11 1.5113(14) . ? C8 C9 1.3973(14) . ? C9 C12 1.5037(15) . ? C13 C18 1.3994(14) . ? C13 C14 1.3994(14) . ? C14 C15 1.4031(14) . ? C14 C19 1.4943(15) . ? C15 C16 1.3880(17) . ? C16 C17 1.3845(18) . ? C16 C20 1.5086(16) . ? C17 C18 1.3962(15) . ? C18 C21 1.4978(15) . ? C22 C23 1.4450(12) . ? C23 C24 1.3976(13) . ? C23 C28 1.4074(13) . ? C24 C25 1.3852(14) . ? C25 C26 1.3861(16) . ? C26 C27 1.3909(15) . ? C27 C28 1.3909(12) . ? C29 C31 1.5008(15) . ? C29 C30 1.5121(14) . ? C32 C33 1.5696(11) . ? C33 C34 1.5370(12) . ? C33 C46 1.5408(12) . ? C33 C40 1.5422(12) . ? C34 C35 1.3917(13) . ? C34 C39 1.3990(13) . ? C35 C36 1.3912(15) . ? C36 C37 1.3768(17) . ? C37 C38 1.3799(16) . ? C38 C39 1.3826(15) . ? C40 C45 1.3885(12) . ? C40 C41 1.3937(13) . ? C41 C42 1.3847(13) . ? C42 C43 1.3886(14) . ? C43 C44 1.3794(15) . ? C44 C45 1.3964(14) . ? C46 C47 1.3903(13) . ? C46 C51 1.3933(13) . ? C47 C48 1.3945(14) . ? C48 C49 1.3814(15) . ? C49 C50 1.3862(15) . ? C50 C51 1.3842(14) . ? C61 Cl3 1.7566(12) . ? C61 Cl2 1.7570(14) . ? C62 Cl4 1.7388(16) . ? C62 Cl5 1.7587(16) . ? 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 C22 Ru1 C1 99.48(4) . . yes C22 Ru1 O2 98.15(3) . . yes C1 Ru1 O2 102.64(3) . . yes C22 Ru1 O1 79.04(3) . . yes C1 Ru1 O1 173.62(3) . . yes O2 Ru1 O1 83.73(2) . . yes C22 Ru1 Cl1 103.21(3) . . yes C1 Ru1 Cl1 88.86(2) . . yes O2 Ru1 Cl1 153.715(19) . . yes O1 Ru1 Cl1 85.458(18) . . yes C28 O1 C29 119.85(7) . . ? C28 O1 Ru1 110.27(5) . . ? C29 O1 Ru1 128.89(5) . . ? C32 O2 Ru1 127.78(5) . . ? C1 N1 C4 126.02(7) . . ? C1 N1 C2 113.49(7) . . ? C4 N1 C2 118.60(7) . . ? C1 N2 C13 127.51(7) . . ? C1 N2 C3 113.05(7) . . ? C13 N2 C3 118.81(7) . . ? N2 C1 N1 107.05(7) . . ? N2 C1 Ru1 130.91(6) . . ? N1 C1 Ru1 120.57(6) . . ? N1 C2 C3 102.48(7) . . ? N2 C3 C2 102.83(7) . . ? C5 C4 C9 120.77(9) . . ? C5 C4 N1 120.21(8) . . ? C9 C4 N1 118.60(9) . . ? C4 C5 C6 118.33(9) . . ? C4 C5 C10 122.00(9) . . ? C6 C5 C10 119.55(9) . . ? C7 C6 C5 122.36(10) . . ? C6 C7 C8 118.16(9) . . ? C6 C7 C11 121.60(11) . . ? C8 C7 C11 120.22(10) . . ? C7 C8 C9 121.64(9) . . ? C8 C9 C4 118.64(9) . . ? C8 C9 C12 119.95(9) . . ? C4 C9 C12 121.40(9) . . ? C18 C13 C14 121.47(9) . . ? C18 C13 N2 118.06(9) . . ? C14 C13 N2 120.47(8) . . ? C13 C14 C15 117.84(9) . . ? C13 C14 C19 122.19(9) . . ? C15 C14 C19 119.93(9) . . ? C16 C15 C14 121.98(10) . . ? C17 C16 C15 118.40(10) . . ? C17 C16 C20 120.35(11) . . ? C15 C16 C20 121.25(12) . . ? C16 C17 C18 122.06(10) . . ? C17 C18 C13 118.17(10) . . ? C17 C18 C21 119.42(9) . . ? C13 C18 C21 122.40(9) . . ? C23 C22 Ru1 118.92(7) . . ? C24 C23 C28 118.58(8) . . ? C24 C23 C22 123.14(8) . . ? C28 C23 C22 118.28(8) . . ? C25 C24 C23 120.65(9) . . ? C24 C25 C26 119.60(9) . . ? C25 C26 C27 121.53(9) . . ? C26 C27 C28 118.38(9) . . ? O1 C28 C27 125.81(8) . . ? O1 C28 C23 112.89(7) . . ? C27 C28 C23 121.25(9) . . ? O1 C29 C31 104.99(7) . . ? O1 C29 C30 110.42(8) . . ? C31 C29 C30 113.82(9) . . ? O3 C32 O2 125.73(8) . . ? O3 C32 C33 118.94(8) . . ? O2 C32 C33 115.18(7) . . ? C34 C33 C46 111.33(7) . . ? C34 C33 C40 108.02(7) . . ? C46 C33 C40 111.52(7) . . ? C34 C33 C32 112.03(7) . . ? C46 C33 C32 102.65(7) . . ? C40 C33 C32 111.30(7) . . ? C35 C34 C39 117.65(9) . . ? C35 C34 C33 124.08(8) . . ? C39 C34 C33 118.26(8) . . ? C36 C35 C34 120.73(10) . . ? C37 C36 C35 120.68(10) . . ? C36 C37 C38 119.30(10) . . ? C37 C38 C39 120.34(10) . . ? C38 C39 C34 121.23(10) . . ? C45 C40 C41 118.22(8) . . ? C45 C40 C33 122.51(8) . . ? C41 C40 C33 119.23(7) . . ? C42 C41 C40 121.00(8) . . ? C41 C42 C43 120.39(9) . . ? C44 C43 C42 119.16(9) . . ? C43 C44 C45 120.46(9) . . ? C40 C45 C44 120.73(9) . . ? C47 C46 C51 118.08(8) . . ? C47 C46 C33 123.85(8) . . ? C51 C46 C33 118.04(8) . . ? C46 C47 C48 120.58(9) . . ? C49 C48 C47 120.62(9) . . ? C48 C49 C50 119.22(9) . . ? C51 C50 C49 120.14(9) . . ? C50 C51 C46 121.36(9) . . ? Cl3 C61 Cl2 111.83(7) . . ? Cl4 C62 Cl5 112.35(7) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 44.63 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 2.784 _refine_diff_density_min -2.117 _refine_diff_density_rms 0.101