Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Alceo Macchioni' _publ_contact_author_address ; Dipartimento di Chimica Universita di Perugia Via Elce di Sotto, 8 Perugia 06123 ITALY ; _publ_contact_author_email ALCEO@UNIPG.IT _publ_section_title ; Aggregation tendency and reactivity toward AgX of cationic half-sandwich ruthenium(II) complexes bearing neutral N,O-ligands ; _publ_section_references ; Sir97: c. Giacovazzo, J. Appl. Cryst. 32, 115-119 (1999). SHELXL-97: G.M. Sheldrick ,University of Goettingen, Germany, 1997. Wingx: L.J. Farrugia, J. Appl. Cryst 32, 837-838 (1999). ; _publ_section_acknowledgements ; This work was supported by grants from the Ministero dell'Istruzione, della Universita e della Ricerca (MIUR, Rome, Italy). programma di Rilevante Interesse Nazionale, Cofinanziamento 2004-2005. ; loop_ _publ_author_name 'Alceo Macchioni' 'Gianfranco Bellachioma' 'Giuseppe Cardaci' 'Daniele Zuccaccia' 'Christiano Zuccaccia' data_1PF6 _database_code_depnum_ccdc_archive 'CCDC 272774' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (Ru(h6-cymene)(2-benzoylpyridine)Cl)PF6 _chemical_compound_source 'synthesis as described' _chemical_melting_point ? _chemical_formula_moiety 'C22 H23 Cl N O Ru, P F6, 0.5(C2 O2)' _chemical_formula_sum 'C23 H23 Cl F6 N O2 P Ru' _chemical_formula_weight 626.91 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 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 30.0777(18) _cell_length_b 9.1795(5) _cell_length_c 22.0930(12) _cell_angle_alpha 90.00 _cell_angle_beta 121.318(6) _cell_angle_gamma 90.00 _cell_volume 5211.1(5) _cell_formula_units_Z 8 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.598 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2512 _exptl_absorpt_coefficient_mu 0.829 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8682 _exptl_absorpt_correction_T_max 0.9468 _exptl_absorpt_process_details r.h.blessing,actacryst.(1995),a51,33-38 _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22086 _diffrn_reflns_av_R_equivalents 0.0336 _diffrn_reflns_av_sigmaI/netI 0.0311 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.25 _diffrn_reflns_theta_max 26.27 _reflns_number_total 5121 _reflns_number_gt 3434 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'XCALIBUR (Kuma4CCD) diffractometer' _computing_cell_refinement 'CRYSALIS (CCD 171) software' _computing_data_reduction 'CRYSALIS (CCD 171) software' _computing_structure_solution 'Sir97 (Giacovazzo)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0701P)^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 SHELXL _refine_ls_extinction_coef 0.00021(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 5121 _refine_ls_number_parameters 342 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0590 _refine_ls_R_factor_gt 0.0380 _refine_ls_wR_factor_ref 0.1079 _refine_ls_wR_factor_gt 0.1005 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 0.999 _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 0.23111(15) 0.0447(4) 0.46447(19) 0.0456(9) Uani 1 1 d . . . H1 H 0.1955 0.0343 0.4456 0.064(6) Uiso 1 1 calc R . . C2 C 0.26294(16) 0.0658(5) 0.5363(2) 0.0554(10) Uani 1 1 d . . . H2 H 0.2489 0.0711 0.5651 0.064(6) Uiso 1 1 calc R . . C3 C 0.31521(17) 0.0789(5) 0.5649(2) 0.0601(11) Uani 1 1 d . . . H3 H 0.3373 0.0923 0.6135 0.064(6) Uiso 1 1 calc R . . C4 C 0.33492(15) 0.0720(4) 0.52059(19) 0.0557(10) Uani 1 1 d . . . H4 H 0.3706 0.0772 0.5394 0.064(6) Uiso 1 1 calc R . . C5 C 0.30141(13) 0.0574(4) 0.44852(17) 0.0385(8) Uani 1 1 d . . . C6 C 0.31616(13) 0.0479(4) 0.39458(18) 0.0382(8) Uani 1 1 d . . . C7 C 0.36813(12) 0.0797(4) 0.40819(18) 0.0423(8) Uani 1 1 d . . . C8 C 0.39762(14) 0.1947(4) 0.4503(2) 0.0560(10) Uani 1 1 d . . . H8 H 0.3855 0.2521 0.4735 0.085(7) Uiso 1 1 calc R . . C9 C 0.44560(17) 0.2237(5) 0.4577(2) 0.0745(13) Uani 1 1 d . . . H9 H 0.4655 0.3009 0.4862 0.085(7) Uiso 1 1 calc R . . C10 C 0.46382(18) 0.1418(6) 0.4244(3) 0.0911(16) Uani 1 1 d . . . H10 H 0.4964 0.1609 0.4309 0.085(7) Uiso 1 1 calc R . . C11 C 0.4334(2) 0.0289(6) 0.3803(3) 0.0891(17) Uani 1 1 d . . . H11 H 0.4454 -0.0264 0.3564 0.085(7) Uiso 1 1 calc R . . C12 C 0.38624(16) -0.0016(4) 0.3717(3) 0.0615(11) Uani 1 1 d . . . H12 H 0.3660 -0.0765 0.3416 0.085(7) Uiso 1 1 calc R . . C13 C 0.19679(13) -0.2376(3) 0.28738(18) 0.0392(8) Uani 1 1 d . . . C14 C 0.18294(13) -0.1527(4) 0.22452(18) 0.0429(8) Uani 1 1 d . . . H14 H 0.1994 -0.1726 0.1996 0.039(5) Uiso 1 1 calc R . . C15 C 0.14580(14) -0.0422(4) 0.20036(19) 0.0457(9) Uani 1 1 d . . . H15 H 0.1377 0.0087 0.1595 0.039(5) Uiso 1 1 calc R . . C16 C 0.11970(14) -0.0053(4) 0.2373(2) 0.0468(9) Uani 1 1 d . . . C17 C 0.13273(13) -0.0866(4) 0.29858(19) 0.0489(9) Uani 1 1 d . . . H17 H 0.1163 -0.0660 0.3235 0.039(5) Uiso 1 1 calc R . . C18 C 0.17055(14) -0.1993(4) 0.32275(19) 0.0462(9) Uani 1 1 d . . . H18 H 0.1784 -0.2501 0.3635 0.039(5) Uiso 1 1 calc R . . C19 C 0.23837(16) -0.3480(4) 0.3145(2) 0.0583(11) Uani 1 1 d . . . H19A H 0.2525 -0.3616 0.3644 0.070(7) Uiso 1 1 calc R . . H19B H 0.2654 -0.3158 0.3067 0.070(7) Uiso 1 1 calc R . . H19C H 0.2243 -0.4385 0.2902 0.070(7) Uiso 1 1 calc R . . C20 C 0.08087(15) 0.1156(5) 0.2108(2) 0.0665(12) Uani 1 1 d . . . H20 H 0.0947 0.1928 0.1946 0.077(14) Uiso 1 1 calc R . . C21 C 0.03035(19) 0.0637(7) 0.1460(3) 0.117(2) Uani 1 1 d . . . H21A H 0.0055 0.1417 0.1283 0.129(9) Uiso 1 1 calc R . . H21B H 0.0167 -0.0171 0.1589 0.129(9) Uiso 1 1 calc R . . H21C H 0.0371 0.0337 0.1098 0.129(9) Uiso 1 1 calc R . . C22 C 0.0719(2) 0.1824(6) 0.2652(3) 0.1062(19) Uani 1 1 d . . . H22A H 0.1045 0.2123 0.3054 0.129(9) Uiso 1 1 calc R . . H22B H 0.0558 0.1122 0.2801 0.129(9) Uiso 1 1 calc R . . H22C H 0.0495 0.2656 0.2453 0.129(9) Uiso 1 1 calc R . . Cl1 Cl 0.20593(3) 0.25729(9) 0.30101(5) 0.0462(2) Uani 1 1 d . . . F1 F 0.42674(12) -0.4216(4) 0.50145(19) 0.1229(11) Uani 1 1 d . . . F2 F 0.36019(16) -0.2693(4) 0.4400(2) 0.1533(16) Uani 1 1 d . . . F3 F 0.33556(12) -0.3002(3) 0.5173(2) 0.1260(13) Uani 1 1 d . . . F4 F 0.39997(18) -0.4546(7) 0.5765(2) 0.190(2) Uani 1 1 d . . . F5 F 0.34425(14) -0.4884(3) 0.4627(2) 0.1165(13) Uani 1 1 d . . . F6 F 0.41412(15) -0.2223(5) 0.5469(3) 0.1698(18) Uani 1 1 d . . . N1 N 0.24920(11) 0.0386(3) 0.42078(14) 0.0379(7) Uani 1 1 d . . . O1 O 0.28158(9) 0.0094(2) 0.33413(12) 0.0386(5) Uani 1 1 d . . . P1 P 0.38132(4) -0.35905(13) 0.50936(6) 0.0646(3) Uani 1 1 d . . . Ru1 Ru 0.204774(9) -0.00146(3) 0.311708(13) 0.03266(12) Uani 1 1 d . . . C23A C 0.0507(11) 0.630(3) 0.2589(15) 0.128(11) Uani 0.50 1 d P . 2 O2B O 0.0396(5) 0.4971(12) 0.3158(8) 0.209(9) Uani 0.50 1 d P A 3 O2A O 0.0192(6) 0.6881(15) 0.2832(5) 0.173(5) Uani 0.50 1 d P . 2 C23B C 0.0569(10) 0.578(2) 0.2827(14) 0.089(6) Uani 0.50 1 d P A 3 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 0.052(2) 0.049(2) 0.038(2) -0.0024(16) 0.0261(18) -0.0066(17) C2 0.074(3) 0.058(2) 0.041(2) -0.0033(19) 0.035(2) -0.005(2) C3 0.073(3) 0.070(3) 0.029(2) -0.0054(19) 0.022(2) -0.009(2) C4 0.052(2) 0.061(3) 0.041(2) -0.001(2) 0.0152(19) -0.006(2) C5 0.0420(19) 0.0369(17) 0.035(2) -0.0022(15) 0.0192(16) -0.0043(15) C6 0.0405(19) 0.0328(16) 0.038(2) 0.0024(15) 0.0178(17) 0.0008(15) C7 0.0361(18) 0.046(2) 0.039(2) 0.0027(17) 0.0157(16) -0.0005(16) C8 0.054(2) 0.060(2) 0.048(2) -0.0048(19) 0.0219(19) -0.0123(19) C9 0.054(3) 0.083(3) 0.067(3) -0.004(2) 0.017(2) -0.029(2) C10 0.051(3) 0.116(5) 0.106(4) -0.008(3) 0.041(3) -0.024(3) C11 0.064(3) 0.104(4) 0.119(5) -0.021(3) 0.061(3) -0.008(3) C12 0.053(2) 0.060(3) 0.076(3) -0.008(2) 0.037(2) -0.0112(19) C13 0.0454(19) 0.0330(17) 0.0408(19) -0.0127(15) 0.0236(16) -0.0151(15) C14 0.050(2) 0.0430(19) 0.037(2) -0.0129(16) 0.0229(17) -0.0112(16) C15 0.045(2) 0.054(2) 0.0317(19) -0.0026(16) 0.0154(17) -0.0090(17) C16 0.0348(18) 0.053(2) 0.045(2) -0.0049(17) 0.0146(17) -0.0092(16) C17 0.0423(19) 0.060(2) 0.049(2) -0.0148(19) 0.0269(18) -0.0174(18) C18 0.052(2) 0.042(2) 0.041(2) 0.0003(16) 0.0220(18) -0.0154(17) C19 0.071(3) 0.041(2) 0.058(3) -0.0031(18) 0.030(2) 0.0054(19) C20 0.043(2) 0.069(3) 0.078(3) 0.001(2) 0.025(2) 0.004(2) C21 0.058(3) 0.130(5) 0.103(5) -0.007(4) 0.000(3) 0.025(3) C22 0.070(3) 0.100(4) 0.136(5) -0.015(4) 0.045(3) 0.022(3) Cl1 0.0554(5) 0.0346(5) 0.0504(5) 0.0000(4) 0.0288(4) -0.0035(4) F1 0.088(2) 0.157(3) 0.159(3) 0.007(3) 0.088(2) 0.019(2) F2 0.145(3) 0.161(4) 0.139(3) 0.077(3) 0.063(3) -0.002(3) F3 0.109(2) 0.097(2) 0.226(4) -0.016(2) 0.124(3) -0.0022(18) F4 0.150(4) 0.317(6) 0.127(3) 0.129(4) 0.090(3) 0.079(4) F5 0.090(2) 0.083(2) 0.157(4) -0.0233(17) 0.051(2) -0.0102(15) F6 0.114(3) 0.195(4) 0.221(5) -0.108(3) 0.102(3) -0.085(3) N1 0.0427(16) 0.0399(15) 0.0296(15) -0.0005(12) 0.0177(13) -0.0046(12) O1 0.0362(12) 0.0461(14) 0.0335(13) -0.0050(10) 0.0182(11) -0.0027(10) P1 0.0555(6) 0.0762(8) 0.0705(8) 0.0065(6) 0.0387(6) -0.0024(6) Ru1 0.03521(17) 0.03472(18) 0.02894(18) -0.00258(11) 0.01730(13) -0.00461(11) C23A 0.16(2) 0.12(2) 0.16(2) -0.068(15) 0.12(2) -0.116(18) O2B 0.106(8) 0.132(9) 0.194(13) -0.109(9) -0.059(8) 0.060(7) O2A 0.213(14) 0.190(11) 0.098(7) -0.057(6) 0.068(9) -0.103(11) C23B 0.098(10) 0.062(11) 0.132(15) -0.004(9) 0.076(10) -0.033(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.333(4) . ? C1 C2 1.376(5) . ? C2 C3 1.361(6) . ? C3 C4 1.386(5) . ? C4 C5 1.379(5) . ? C5 N1 1.368(4) . ? C5 C6 1.475(5) . ? C6 O1 1.243(4) . ? C6 C7 1.460(5) . ? C7 C8 1.381(5) . ? C7 C12 1.399(5) . ? C8 C9 1.391(6) . ? C9 C10 1.351(7) . ? C10 C11 1.391(7) . ? C11 C12 1.358(6) . ? C13 C18 1.413(5) . ? C13 C14 1.452(5) . ? C13 C19 1.474(5) . ? C13 Ru1 2.216(3) . ? C14 C15 1.393(5) . ? C14 Ru1 2.180(3) . ? C15 C16 1.437(5) . ? C15 Ru1 2.191(4) . ? C16 C17 1.411(5) . ? C16 C20 1.492(5) . ? C16 Ru1 2.209(4) . ? C17 C18 1.421(5) . ? C17 Ru1 2.176(3) . ? C18 Ru1 2.163(3) . ? C20 C22 1.494(7) . ? C20 C21 1.525(6) . ? Cl1 Ru1 2.3890(9) . ? F1 P1 1.573(3) . ? F2 P1 1.554(4) . ? F3 P1 1.571(3) . ? F4 P1 1.555(4) . ? F5 P1 1.588(3) . ? F6 P1 1.545(4) . ? N1 Ru1 2.093(3) . ? O1 Ru1 2.098(2) . ? C23A O2A 1.41(3) . ? C23A O2A 1.88(4) 2 ? O2B C23B 1.33(3) . ? O2A O2A 1.31(2) 2 ? O2A C23A 1.88(4) 2 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 122.7(4) . . ? C3 C2 C1 119.4(4) . . ? C2 C3 C4 118.9(4) . . ? C5 C4 C3 119.8(4) . . ? N1 C5 C4 120.6(3) . . ? N1 C5 C6 112.8(3) . . ? C4 C5 C6 126.3(3) . . ? O1 C6 C7 119.1(3) . . ? O1 C6 C5 116.7(3) . . ? C7 C6 C5 124.2(3) . . ? C8 C7 C12 119.3(3) . . ? C8 C7 C6 122.4(3) . . ? C12 C7 C6 118.0(3) . . ? C7 C8 C9 119.3(4) . . ? C10 C9 C8 121.3(4) . . ? C9 C10 C11 119.4(4) . . ? C12 C11 C10 120.7(5) . . ? C11 C12 C7 120.0(4) . . ? C18 C13 C14 115.5(3) . . ? C18 C13 C19 123.1(3) . . ? C14 C13 C19 121.3(3) . . ? C18 C13 Ru1 69.17(18) . . ? C14 C13 Ru1 69.39(17) . . ? C19 C13 Ru1 127.7(2) . . ? C15 C14 C13 122.1(3) . . ? C15 C14 Ru1 71.9(2) . . ? C13 C14 Ru1 72.04(18) . . ? C14 C15 C16 121.3(3) . . ? C14 C15 Ru1 71.0(2) . . ? C16 C15 Ru1 71.6(2) . . ? C17 C16 C15 117.3(3) . . ? C17 C16 C20 122.7(4) . . ? C15 C16 C20 120.0(4) . . ? C17 C16 Ru1 70.0(2) . . ? C15 C16 Ru1 70.3(2) . . ? C20 C16 Ru1 130.4(3) . . ? C16 C17 C18 121.0(3) . . ? C16 C17 Ru1 72.5(2) . . ? C18 C17 Ru1 70.38(19) . . ? C13 C18 C17 122.8(3) . . ? C13 C18 Ru1 73.20(19) . . ? C17 C18 Ru1 71.39(19) . . ? C16 C20 C22 115.0(4) . . ? C16 C20 C21 109.3(4) . . ? C22 C20 C21 112.1(4) . . ? C1 N1 C5 118.4(3) . . ? C1 N1 Ru1 125.8(2) . . ? C5 N1 Ru1 115.8(2) . . ? C6 O1 Ru1 118.1(2) . . ? F6 P1 F2 85.3(3) . . ? F6 P1 F4 97.7(3) . . ? F2 P1 F4 176.9(3) . . ? F6 P1 F3 90.7(2) . . ? F2 P1 F3 89.7(2) . . ? F4 P1 F3 89.5(2) . . ? F6 P1 F1 90.4(2) . . ? F2 P1 F1 91.0(2) . . ? F4 P1 F1 89.8(2) . . ? F3 P1 F1 178.7(2) . . ? F6 P1 F5 173.4(3) . . ? F2 P1 F5 88.1(2) . . ? F4 P1 F5 88.9(3) . . ? F3 P1 F5 88.2(2) . . ? F1 P1 F5 90.7(2) . . ? N1 Ru1 O1 75.76(10) . . ? N1 Ru1 C18 94.25(12) . . ? O1 Ru1 C18 122.91(11) . . ? N1 Ru1 C17 102.25(12) . . ? O1 Ru1 C17 161.14(12) . . ? C18 Ru1 C17 38.23(13) . . ? N1 Ru1 C14 147.99(12) . . ? O1 Ru1 C14 91.60(11) . . ? C18 Ru1 C14 67.83(13) . . ? C17 Ru1 C14 80.33(13) . . ? N1 Ru1 C15 169.24(12) . . ? O1 Ru1 C15 115.00(12) . . ? C18 Ru1 C15 80.11(14) . . ? C17 Ru1 C15 67.68(14) . . ? C14 Ru1 C15 37.17(13) . . ? N1 Ru1 C16 131.22(13) . . ? O1 Ru1 C16 152.13(13) . . ? C18 Ru1 C16 68.62(13) . . ? C17 Ru1 C16 37.53(14) . . ? C14 Ru1 C16 68.42(14) . . ? C15 Ru1 C16 38.12(14) . . ? N1 Ru1 C13 112.02(12) . . ? O1 Ru1 C13 94.07(10) . . ? C18 Ru1 C13 37.63(12) . . ? C17 Ru1 C13 69.00(13) . . ? C14 Ru1 C13 38.57(12) . . ? C15 Ru1 C13 68.80(14) . . ? C16 Ru1 C13 82.32(12) . . ? N1 Ru1 Cl1 84.60(8) . . ? O1 Ru1 Cl1 84.57(6) . . ? C18 Ru1 Cl1 151.43(10) . . ? C17 Ru1 Cl1 114.10(11) . . ? C14 Ru1 Cl1 123.97(9) . . ? C15 Ru1 Cl1 95.94(10) . . ? C16 Ru1 Cl1 90.74(9) . . ? C13 Ru1 Cl1 162.52(10) . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.825 _refine_diff_density_min -0.512 _refine_diff_density_rms 0.076 data_1BPh4 _database_code_depnum_ccdc_archive 'CCDC 272775' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (Ru(h6-cymene)(2-benzoylpyridine)Cl)BPh4 _chemical_compound_source 'synthesis as described' _chemical_melting_point ? _chemical_formula_moiety 'C22 H23 Cl N O Ru, C24 H20 B' _chemical_formula_sum 'C46 H43 B Cl N O Ru' _chemical_formula_weight 773.14 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' B B 0.0013 0.0007 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 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 12.498(2) _cell_length_b 9.869(2) _cell_length_c 30.431(2) _cell_angle_alpha 90.00 _cell_angle_beta 93.523(5) _cell_angle_gamma 90.00 _cell_volume 3746.5(10) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.371 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1600 _exptl_absorpt_coefficient_mu 0.527 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8834 _exptl_absorpt_correction_T_max 0.9201 _exptl_absorpt_process_details r.h.blessing,actacryst.(1995),a51,33-38 _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32151 _diffrn_reflns_av_R_equivalents 0.0495 _diffrn_reflns_av_sigmaI/netI 0.0714 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 26.49 _reflns_number_total 7234 _reflns_number_gt 4910 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'XCALIBUR (Kuma4CCD) diffractometer' _computing_cell_refinement 'CRYSALIS (CCD 171) software' _computing_data_reduction 'CRYSALIS (CCD 171) software' _computing_structure_solution 'Sir97 (Giacovazzo)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0414P)^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 7234 _refine_ls_number_parameters 470 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0867 _refine_ls_R_factor_gt 0.0467 _refine_ls_wR_factor_ref 0.0892 _refine_ls_wR_factor_gt 0.0810 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.004 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.001 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 0.8319(3) 0.6299(4) 0.05642(12) 0.0470(9) Uani 1 1 d . . . H1 H 0.7900 0.5709 0.0389 0.054(5) Uiso 1 1 calc R . . C2 C 0.9258(3) 0.6782(4) 0.04051(13) 0.0523(10) Uani 1 1 d . . . H2 H 0.9445 0.6555 0.0123 0.054(5) Uiso 1 1 calc R . . C3 C 0.9906(3) 0.7595(4) 0.06661(13) 0.0516(10) Uani 1 1 d . . . H3 H 1.0551 0.7910 0.0569 0.054(5) Uiso 1 1 calc R . . C4 C 0.9589(3) 0.7943(3) 0.10774(13) 0.0463(9) Uani 1 1 d . . . H4 H 1.0028 0.8479 0.1264 0.054(5) Uiso 1 1 calc R . . C5 C 0.8608(2) 0.7488(3) 0.12114(11) 0.0349(8) Uani 1 1 d . . . C6 C 0.8175(2) 0.7749(3) 0.16398(11) 0.0347(8) Uani 1 1 d . . . C7 C 0.8644(2) 0.8727(3) 0.19650(12) 0.0380(8) Uani 1 1 d . . . C8 C 0.9055(3) 0.9963(4) 0.18355(13) 0.0538(10) Uani 1 1 d . . . H8 H 0.9036 1.0201 0.1539 0.060(5) Uiso 1 1 calc R . . C9 C 0.9489(3) 1.0826(4) 0.21518(17) 0.0727(13) Uani 1 1 d . . . H9 H 0.9756 1.1662 0.2069 0.060(5) Uiso 1 1 calc R . . C10 C 0.9534(3) 1.0472(5) 0.25868(17) 0.0712(13) Uani 1 1 d . . . H10 H 0.9860 1.1051 0.2796 0.060(5) Uiso 1 1 calc R . . C11 C 0.9103(3) 0.9265(5) 0.27175(13) 0.0623(11) Uani 1 1 d . . . H11 H 0.9127 0.9035 0.3014 0.060(5) Uiso 1 1 calc R . . C12 C 0.8634(3) 0.8402(4) 0.24070(12) 0.0493(10) Uani 1 1 d . . . H12 H 0.8313 0.7603 0.2494 0.060(5) Uiso 1 1 calc R . . C13 C 0.5560(2) 0.6034(3) 0.06872(11) 0.0384(8) Uani 1 1 d . . . C14 C 0.5260(2) 0.6879(3) 0.10310(11) 0.0393(8) Uani 1 1 d . . . H14 H 0.5155 0.7801 0.0981 0.041(5) Uiso 1 1 calc R . . C15 C 0.5118(2) 0.6332(4) 0.14497(12) 0.0426(9) Uani 1 1 d . . . H15 H 0.4938 0.6911 0.1674 0.041(5) Uiso 1 1 calc R . . C16 C 0.5237(2) 0.4936(4) 0.15428(11) 0.0389(8) Uani 1 1 d . . . C17 C 0.5546(2) 0.4119(3) 0.11961(12) 0.0430(9) Uani 1 1 d . . . H17 H 0.5641 0.3195 0.1246 0.041(5) Uiso 1 1 calc R . . C18 C 0.5717(2) 0.4635(3) 0.07809(11) 0.0375(8) Uani 1 1 d . . . H18 H 0.5936 0.4057 0.0562 0.041(5) Uiso 1 1 calc R . . C19 C 0.5739(3) 0.6632(4) 0.02441(11) 0.0602(11) Uani 1 1 d . . . H19A H 0.5061 0.6853 0.0097 0.175(9) Uiso 1 1 calc R . . H19B H 0.6106 0.5986 0.0072 0.175(9) Uiso 1 1 calc R . . H19C H 0.6165 0.7438 0.0281 0.175(9) Uiso 1 1 calc R . . C20 C 0.5077(3) 0.4323(5) 0.19921(13) 0.0676(12) Uani 1 1 d . . . H20 H 0.5606 0.3601 0.2049 0.043(10) Uiso 1 1 calc R . . C21 C 0.3951(4) 0.3706(6) 0.19808(17) 0.121(2) Uani 1 1 d . . . H21A H 0.3879 0.3041 0.1751 0.175(9) Uiso 1 1 calc R . . H21B H 0.3428 0.4407 0.1926 0.175(9) Uiso 1 1 calc R . . H21C H 0.3842 0.3284 0.2259 0.175(9) Uiso 1 1 calc R . . C22 C 0.5179(5) 0.5282(7) 0.23414(17) 0.151(3) Uani 1 1 d . . . H22A H 0.5086 0.4833 0.2616 0.175(9) Uiso 1 1 calc R . . H22B H 0.4643 0.5972 0.2296 0.175(9) Uiso 1 1 calc R . . H22C H 0.5878 0.5689 0.2348 0.175(9) Uiso 1 1 calc R . . Cl1 Cl 0.80241(7) 0.41796(10) 0.15216(3) 0.0610(3) Uani 1 1 d . . . N1 N 0.7985(2) 0.6637(3) 0.09572(8) 0.0350(6) Uani 1 1 d . . . O1 O 0.73762(17) 0.7080(2) 0.17364(7) 0.0413(6) Uani 1 1 d . . . Ru1 Ru 0.66922(2) 0.57533(3) 0.126274(8) 0.03142(9) Uani 1 1 d . . . C23 C 0.2440(2) 0.9416(3) 0.04844(10) 0.0281(7) Uani 1 1 d . . . C24 C 0.2830(2) 0.8107(3) 0.03979(10) 0.0338(8) Uani 1 1 d . . . H24 H 0.3357 0.7737 0.0591 0.040(4) Uiso 1 1 calc R . . C25 C 0.2460(3) 0.7352(4) 0.00370(11) 0.0426(9) Uani 1 1 d . . . H25 H 0.2725 0.6482 -0.0001 0.040(4) Uiso 1 1 calc R . . C26 C 0.1702(3) 0.7871(4) -0.02684(11) 0.0463(9) Uani 1 1 d . . . H26 H 0.1449 0.7362 -0.0510 0.040(4) Uiso 1 1 calc R . . C27 C 0.1338(3) 0.9150(4) -0.02027(11) 0.0474(9) Uani 1 1 d . . . H27 H 0.0841 0.9531 -0.0407 0.040(4) Uiso 1 1 calc R . . C28 C 0.1696(2) 0.9896(3) 0.01639(10) 0.0368(8) Uani 1 1 d . . . H28 H 0.1423 1.0764 0.0197 0.040(4) Uiso 1 1 calc R . . C29 C 0.2372(2) 1.1790(3) 0.09126(10) 0.0330(8) Uani 1 1 d . . . C30 C 0.2978(3) 1.2916(3) 0.08150(11) 0.0444(9) Uani 1 1 d . . . H30 H 0.3692 1.2790 0.0756 0.059(5) Uiso 1 1 calc R . . C31 C 0.2564(3) 1.4222(4) 0.08019(14) 0.0643(11) Uani 1 1 d . . . H31 H 0.3006 1.4943 0.0735 0.059(5) Uiso 1 1 calc R . . C32 C 0.1534(4) 1.4465(4) 0.08843(14) 0.0690(13) Uani 1 1 d . . . H32 H 0.1269 1.5345 0.0878 0.059(5) Uiso 1 1 calc R . . C33 C 0.0882(3) 1.3396(4) 0.09772(13) 0.0598(11) Uani 1 1 d . . . H33 H 0.0167 1.3546 0.1031 0.059(5) Uiso 1 1 calc R . . C34 C 0.1299(3) 1.2079(4) 0.09903(12) 0.0483(9) Uani 1 1 d . . . H34 H 0.0847 1.1366 0.1053 0.059(5) Uiso 1 1 calc R . . C35 C 0.2454(2) 0.9478(3) 0.13811(10) 0.0313(8) Uani 1 1 d . . . C36 C 0.2331(3) 1.0199(4) 0.17723(11) 0.0480(9) Uani 1 1 d . . . H36 H 0.2376 1.1139 0.1765 0.058(5) Uiso 1 1 calc R . . C37 C 0.2147(3) 0.9581(4) 0.21670(12) 0.0582(11) Uani 1 1 d . . . H37 H 0.2077 1.0106 0.2417 0.058(5) Uiso 1 1 calc R . . C38 C 0.2068(3) 0.8224(5) 0.21926(14) 0.0734(13) Uani 1 1 d . . . H38 H 0.1947 0.7808 0.2459 0.058(5) Uiso 1 1 calc R . . C39 C 0.2169(3) 0.7461(4) 0.18194(14) 0.0693(12) Uani 1 1 d . . . H39 H 0.2112 0.6523 0.1833 0.058(5) Uiso 1 1 calc R . . C40 C 0.2356(3) 0.8084(4) 0.14256(11) 0.0462(9) Uani 1 1 d . . . H40 H 0.2419 0.7544 0.1178 0.058(5) Uiso 1 1 calc R . . C41 C 0.4166(2) 1.0286(3) 0.09785(10) 0.0265(7) Uani 1 1 d . . . C42 C 0.4770(2) 1.0232(3) 0.13800(10) 0.0357(8) Uani 1 1 d . . . H42 H 0.4411 1.0131 0.1637 0.044(4) Uiso 1 1 calc R . . C43 C 0.5885(3) 1.0322(3) 0.14150(12) 0.0451(9) Uani 1 1 d . . . H43 H 0.6251 1.0291 0.1690 0.044(4) Uiso 1 1 calc R . . C44 C 0.6441(3) 1.0455(3) 0.10437(12) 0.0454(9) Uani 1 1 d . . . H44 H 0.7185 1.0510 0.1065 0.044(4) Uiso 1 1 calc R . . C45 C 0.5886(3) 1.0506(3) 0.06389(11) 0.0431(9) Uani 1 1 d . . . H45 H 0.6255 1.0595 0.0384 0.044(4) Uiso 1 1 calc R . . C46 C 0.4780(2) 1.0426(3) 0.06104(10) 0.0349(8) Uani 1 1 d . . . H46 H 0.4424 1.0467 0.0333 0.044(4) Uiso 1 1 calc R . . B1 B 0.2839(3) 1.0236(4) 0.09345(12) 0.0283(8) 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 0.044(2) 0.055(2) 0.042(2) -0.0039(18) 0.0059(19) -0.0014(19) C2 0.047(2) 0.064(3) 0.048(2) 0.007(2) 0.017(2) 0.004(2) C3 0.038(2) 0.053(2) 0.066(3) 0.017(2) 0.017(2) 0.0006(19) C4 0.038(2) 0.039(2) 0.062(3) 0.0059(19) 0.0020(19) -0.0041(17) C5 0.0279(19) 0.0313(19) 0.045(2) 0.0069(16) 0.0000(17) -0.0004(16) C6 0.0271(18) 0.0324(19) 0.044(2) 0.0043(16) -0.0044(16) 0.0018(16) C7 0.0272(19) 0.035(2) 0.051(2) -0.0078(17) -0.0052(17) -0.0013(16) C8 0.048(2) 0.048(2) 0.064(3) -0.005(2) -0.006(2) -0.012(2) C9 0.064(3) 0.052(3) 0.101(4) -0.022(3) -0.001(3) -0.021(2) C10 0.059(3) 0.072(3) 0.081(3) -0.041(3) -0.010(2) -0.009(2) C11 0.062(3) 0.070(3) 0.053(2) -0.017(2) -0.006(2) 0.014(3) C12 0.047(2) 0.042(2) 0.058(3) -0.010(2) -0.002(2) 0.0031(18) C13 0.0295(18) 0.045(2) 0.040(2) 0.0003(17) -0.0048(16) -0.0064(16) C14 0.033(2) 0.033(2) 0.051(2) 0.0013(17) -0.0071(17) 0.0057(16) C15 0.031(2) 0.048(2) 0.049(2) -0.0101(19) 0.0062(17) 0.0046(17) C16 0.031(2) 0.046(2) 0.040(2) 0.0051(18) 0.0065(16) -0.0039(17) C17 0.0330(19) 0.032(2) 0.064(2) 0.0012(19) 0.0006(18) -0.0106(17) C18 0.0347(19) 0.038(2) 0.040(2) -0.0115(16) 0.0021(16) -0.0055(15) C19 0.062(3) 0.074(3) 0.044(2) 0.012(2) -0.006(2) -0.003(2) C20 0.052(3) 0.099(4) 0.053(3) 0.008(3) 0.012(2) -0.005(3) C21 0.092(4) 0.180(6) 0.092(4) 0.058(4) 0.023(3) -0.049(4) C22 0.172(6) 0.222(8) 0.059(4) 0.018(5) 0.006(4) -0.061(6) Cl1 0.0461(5) 0.0599(6) 0.0759(7) 0.0171(6) -0.0051(5) 0.0111(5) N1 0.0333(16) 0.0365(17) 0.0355(16) 0.0001(13) 0.0044(13) -0.0019(13) O1 0.0367(13) 0.0469(15) 0.0406(14) -0.0083(11) 0.0048(11) -0.0089(12) Ru1 0.02901(15) 0.03113(15) 0.03418(15) -0.00279(14) 0.00236(11) -0.00279(14) C23 0.0222(16) 0.0264(18) 0.0365(17) 0.0045(15) 0.0071(14) -0.0026(14) C24 0.0267(18) 0.036(2) 0.0382(19) 0.0005(16) 0.0017(15) 0.0003(15) C25 0.046(2) 0.036(2) 0.048(2) -0.0116(17) 0.0108(18) -0.0042(17) C26 0.046(2) 0.057(3) 0.036(2) -0.0106(19) 0.0040(18) -0.011(2) C27 0.040(2) 0.063(3) 0.038(2) 0.001(2) -0.0079(17) -0.001(2) C28 0.037(2) 0.034(2) 0.040(2) 0.0071(16) 0.0013(17) 0.0040(16) C29 0.0311(19) 0.033(2) 0.0343(18) -0.0016(15) -0.0009(15) 0.0026(15) C30 0.042(2) 0.031(2) 0.060(2) 0.0080(17) -0.0002(18) -0.0001(17) C31 0.069(3) 0.031(2) 0.091(3) 0.008(2) -0.010(2) -0.002(2) C32 0.082(3) 0.032(3) 0.089(3) -0.008(2) -0.026(3) 0.023(2) C33 0.043(2) 0.064(3) 0.070(3) -0.019(2) -0.009(2) 0.026(2) C34 0.037(2) 0.043(2) 0.064(3) -0.0039(19) 0.0012(19) 0.0042(18) C35 0.0257(17) 0.029(2) 0.0392(19) 0.0038(15) 0.0015(15) -0.0008(14) C36 0.060(2) 0.040(2) 0.047(2) -0.0003(18) 0.0188(19) -0.0035(19) C37 0.078(3) 0.055(3) 0.044(2) -0.0045(19) 0.021(2) -0.003(2) C38 0.100(4) 0.075(3) 0.047(3) 0.018(2) 0.024(2) -0.012(3) C39 0.104(4) 0.041(2) 0.064(3) 0.015(2) 0.018(3) -0.015(2) C40 0.056(2) 0.040(2) 0.044(2) 0.0020(17) 0.0097(19) -0.0054(18) C41 0.0287(17) 0.0188(16) 0.0316(18) 0.0014(13) 0.0001(15) 0.0009(13) C42 0.037(2) 0.039(2) 0.0316(19) -0.0003(15) 0.0032(16) 0.0019(16) C43 0.037(2) 0.056(2) 0.041(2) -0.0020(17) -0.0103(18) -0.0002(17) C44 0.0234(18) 0.057(3) 0.056(2) -0.0020(19) -0.0003(17) -0.0042(17) C45 0.033(2) 0.054(2) 0.043(2) 0.0045(18) 0.0085(17) -0.0080(17) C46 0.0338(19) 0.040(2) 0.0311(18) 0.0054(15) -0.0003(15) -0.0034(15) B1 0.023(2) 0.0262(19) 0.035(2) -0.0002(16) 0.0029(17) 0.0001(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 N1 1.333(4) . ? C1 C2 1.382(4) . ? C2 C3 1.360(5) . ? C3 C4 1.379(5) . ? C4 C5 1.389(4) . ? C5 N1 1.356(4) . ? C5 C6 1.465(4) . ? C6 O1 1.247(3) . ? C6 C7 1.477(4) . ? C7 C12 1.384(5) . ? C7 C8 1.390(5) . ? C8 C9 1.372(5) . ? C9 C10 1.367(6) . ? C10 C11 1.377(5) . ? C11 C12 1.376(5) . ? C13 C14 1.407(4) . ? C13 C18 1.421(4) . ? C13 C19 1.501(4) . ? C13 Ru1 2.200(3) . ? C14 C15 1.405(4) . ? C14 Ru1 2.187(3) . ? C15 C16 1.412(5) . ? C15 Ru1 2.158(3) . ? C16 C17 1.401(4) . ? C16 C20 1.520(5) . ? C16 Ru1 2.208(3) . ? C17 C18 1.391(4) . ? C17 Ru1 2.159(3) . ? C18 Ru1 2.153(3) . ? C20 C22 1.423(7) . ? C20 C21 1.531(6) . ? Cl1 Ru1 2.3755(10) . ? N1 Ru1 2.102(2) . ? O1 Ru1 2.091(2) . ? C23 C28 1.389(4) . ? C23 C24 1.412(4) . ? C23 B1 1.642(4) . ? C24 C25 1.383(4) . ? C25 C26 1.384(5) . ? C26 C27 1.361(5) . ? C27 C28 1.387(4) . ? C29 C30 1.387(4) . ? C29 C34 1.404(4) . ? C29 B1 1.641(5) . ? C30 C31 1.389(5) . ? C31 C32 1.348(5) . ? C32 C33 1.373(5) . ? C33 C34 1.400(5) . ? C35 C40 1.388(4) . ? C35 C36 1.403(4) . ? C35 B1 1.649(4) . ? C36 C37 1.379(5) . ? C37 C38 1.346(5) . ? C38 C39 1.375(5) . ? C39 C40 1.379(5) . ? C41 C42 1.397(4) . ? C41 C46 1.403(4) . ? C41 B1 1.657(4) . ? C42 C43 1.394(4) . ? C43 C44 1.369(4) . ? C44 C45 1.377(4) . ? C45 C46 1.382(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 123.2(3) . . ? C3 C2 C1 119.1(3) . . ? C2 C3 C4 118.9(3) . . ? C3 C4 C5 119.6(3) . . ? N1 C5 C4 121.3(3) . . ? N1 C5 C6 112.7(3) . . ? C4 C5 C6 125.8(3) . . ? O1 C6 C5 117.5(3) . . ? O1 C6 C7 118.6(3) . . ? C5 C6 C7 123.9(3) . . ? C12 C7 C8 120.3(3) . . ? C12 C7 C6 118.2(3) . . ? C8 C7 C6 121.5(3) . . ? C9 C8 C7 118.9(4) . . ? C10 C9 C8 120.8(4) . . ? C9 C10 C11 120.5(4) . . ? C12 C11 C10 119.7(4) . . ? C11 C12 C7 119.7(4) . . ? C14 C13 C18 117.8(3) . . ? C14 C13 C19 119.7(3) . . ? C18 C13 C19 122.4(3) . . ? C14 C13 Ru1 70.78(18) . . ? C18 C13 Ru1 69.17(18) . . ? C19 C13 Ru1 129.8(2) . . ? C15 C14 C13 120.0(3) . . ? C15 C14 Ru1 70.04(18) . . ? C13 C14 Ru1 71.80(18) . . ? C14 C15 C16 122.7(3) . . ? C14 C15 Ru1 72.24(18) . . ? C16 C15 Ru1 73.05(18) . . ? C17 C16 C15 116.2(3) . . ? C17 C16 C20 120.4(3) . . ? C15 C16 C20 123.4(3) . . ? C17 C16 Ru1 69.38(18) . . ? C15 C16 Ru1 69.25(18) . . ? C20 C16 Ru1 130.5(2) . . ? C18 C17 C16 122.6(3) . . ? C18 C17 Ru1 70.97(18) . . ? C16 C17 Ru1 73.21(19) . . ? C17 C18 C13 120.7(3) . . ? C17 C18 Ru1 71.40(19) . . ? C13 C18 Ru1 72.75(18) . . ? C22 C20 C16 113.3(4) . . ? C22 C20 C21 108.8(4) . . ? C16 C20 C21 108.0(3) . . ? C1 N1 C5 117.8(3) . . ? C1 N1 Ru1 125.8(2) . . ? C5 N1 Ru1 115.8(2) . . ? C6 O1 Ru1 118.0(2) . . ? O1 Ru1 N1 75.66(9) . . ? O1 Ru1 C18 168.83(10) . . ? N1 Ru1 C18 109.26(11) . . ? O1 Ru1 C15 89.63(11) . . ? N1 Ru1 C15 138.13(12) . . ? C18 Ru1 C15 80.08(13) . . ? O1 Ru1 C17 140.69(11) . . ? N1 Ru1 C17 142.38(12) . . ? C18 Ru1 C17 37.63(12) . . ? C15 Ru1 C17 67.16(13) . . ? O1 Ru1 C14 101.31(11) . . ? N1 Ru1 C14 106.42(11) . . ? C18 Ru1 C14 67.84(12) . . ? C15 Ru1 C14 37.72(12) . . ? C17 Ru1 C14 79.86(13) . . ? O1 Ru1 C13 133.29(11) . . ? N1 Ru1 C13 94.00(11) . . ? C18 Ru1 C13 38.08(11) . . ? C15 Ru1 C13 67.94(13) . . ? C17 Ru1 C13 68.20(12) . . ? C14 Ru1 C13 37.42(11) . . ? O1 Ru1 C16 105.92(11) . . ? N1 Ru1 C16 174.76(11) . . ? C18 Ru1 C16 68.30(12) . . ? C15 Ru1 C16 37.70(12) . . ? C17 Ru1 C16 37.41(12) . . ? C14 Ru1 C16 68.43(12) . . ? C13 Ru1 C16 81.28(12) . . ? O1 Ru1 Cl1 86.11(7) . . ? N1 Ru1 Cl1 82.88(7) . . ? C18 Ru1 Cl1 104.28(9) . . ? C15 Ru1 Cl1 135.81(10) . . ? C17 Ru1 Cl1 89.43(10) . . ? C14 Ru1 Cl1 169.21(9) . . ? C13 Ru1 Cl1 138.55(9) . . ? C16 Ru1 Cl1 102.15(9) . . ? C28 C23 C24 113.9(3) . . ? C28 C23 B1 125.0(3) . . ? C24 C23 B1 121.1(3) . . ? C25 C24 C23 122.6(3) . . ? C24 C25 C26 121.1(3) . . ? C27 C26 C25 117.8(3) . . ? C26 C27 C28 121.0(3) . . ? C27 C28 C23 123.6(3) . . ? C30 C29 C34 114.4(3) . . ? C30 C29 B1 124.0(3) . . ? C34 C29 B1 121.6(3) . . ? C29 C30 C31 122.8(3) . . ? C32 C31 C30 121.2(4) . . ? C31 C32 C33 119.2(4) . . ? C32 C33 C34 119.6(3) . . ? C33 C34 C29 122.8(3) . . ? C40 C35 C36 113.9(3) . . ? C40 C35 B1 124.2(3) . . ? C36 C35 B1 121.4(3) . . ? C37 C36 C35 123.2(3) . . ? C38 C37 C36 120.5(4) . . ? C37 C38 C39 119.1(4) . . ? C38 C39 C40 120.2(4) . . ? C39 C40 C35 123.2(3) . . ? C42 C41 C46 114.2(3) . . ? C42 C41 B1 123.6(3) . . ? C46 C41 B1 122.2(3) . . ? C43 C42 C41 123.3(3) . . ? C44 C43 C42 119.9(3) . . ? C43 C44 C45 119.2(3) . . ? C44 C45 C46 120.1(3) . . ? C45 C46 C41 123.3(3) . . ? C29 B1 C23 109.7(3) . . ? C29 B1 C35 109.7(2) . . ? C23 B1 C35 112.0(2) . . ? C29 B1 C41 109.1(2) . . ? C23 B1 C41 109.5(2) . . ? C35 B1 C41 106.8(2) . . ? _diffrn_measured_fraction_theta_max 0.933 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.616 _refine_diff_density_min -0.467 _refine_diff_density_rms 0.058