Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name 'Christina M. Standfest-Hauser' 'Kurt Mereiter' 'Roland Schmid' 'Karl Kirchner' _publ_contact_author_name 'Karl Kirchner' _publ_contact_author_address ; Institute of Applied Synthetic Chemistry Vienna University of Technology Getreidemarkt 9 A-1060 Vienna AUSTRIA ; _publ_contact_author_email kkirch@mail.zserv.tuwien.ac.at _publ_section_title ; Some binding modes of 2-aminopyridine to ruthenium(II) fragments ; data_9 _database_code_CSD 205216 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '(RuCp(eta6-dmapy))PF6, compound (9)' _chemical_melting_point ? _chemical_formula_moiety 'C12 H15 N2 Ru 1+, F6 P -1' _chemical_formula_sum 'C12 H15 F6 N2 P Ru' _chemical_formula_weight 433.30 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' F F 0.0171 0.0103 '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 P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.6543(12) _cell_length_b 12.5953(16) _cell_length_c 12.3904(16) _cell_angle_alpha 90.00 _cell_angle_beta 101.505(2) _cell_angle_gamma 90.00 _cell_volume 1476.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 948 _cell_measurement_theta_min 3.3 _cell_measurement_theta_max 29.8 _exptl_crystal_description prism _exptl_crystal_colour palebrown _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.949 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 856 _exptl_absorpt_coefficient_mu 1.232 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.80 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details ? _exptl_special_details ; Bruker AXS SMART platform 3-circle diffractometer with CCD area detector, sealed X-ray tube, graphite monochromator, Bruker AXS Kryoflex cooling unit. A complete sphere of the reciprocal space up to theta(max) = 30 deg was measured by omega scan frames with delta(omega) = 0.30 deg and 20 sec per frame, 4 x 606 frames recorded using program SMART (Bruker). Frame data evaluation (data integration) with program SAINT (Bruker); Lattice parameters by least-squares refinement of the geometric parameters of the strongest reflections with program SAINT (Bruker). Correction for absorption, crystal decay (insignificant) and effects of the CCD detector by multi-scan method from equivalents using program SADABS (G.M. Sheldrick, Univ. of Goettingen, Germany). Data reduction with program XPREP (BRUKER). ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER SMART 3-circle with CCD area detector' _diffrn_measurement_method 'omega and phi scans' _diffrn_standards_decay_% 0 _diffrn_reflns_number 15003 _diffrn_reflns_av_R_equivalents 0.0196 _diffrn_reflns_av_sigmaI/netI 0.0187 _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 -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 29.98 _reflns_number_total 4228 _reflns_number_gt 3725 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT, SADABS, XPREP' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; 1) 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. 2) PF6 octahedron disordered with a dominant orientation (population factor 0.908(3)) that was refined unrestrained and with anisotropic displacement params, and with a subordinate orientation (population factor 0.092(3)) that was refined with a regular octahedron using AFIX 9 (variable size) and isotropic displacement parameters (P atom corresponding to dominant P, one single Uiso for all subordinate F's) ; _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^)+(0.0313P)^2^+0.9844P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4228 _refine_ls_number_parameters 210 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0303 _refine_ls_R_factor_gt 0.0245 _refine_ls_wR_factor_ref 0.0627 _refine_ls_wR_factor_gt 0.0597 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _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 Ru Ru 0.192612(14) 0.278054(11) 0.189918(11) 0.02380(5) Uani 1 1 d . . . C1 C 0.0365(2) 0.1766(2) 0.08444(19) 0.0434(5) Uani 1 1 d . . . H1 H 0.0123 0.1069 0.1033 0.052 Uiso 1 1 calc R . . C2 C -0.0298(2) 0.2712(2) 0.10864(18) 0.0409(5) Uani 1 1 d . . . H2 H -0.1061 0.2764 0.1464 0.049 Uiso 1 1 calc R . . C3 C 0.0384(2) 0.35729(18) 0.06628(17) 0.0381(4) Uani 1 1 d . . . H3 H 0.0161 0.4304 0.0712 0.046 Uiso 1 1 calc R . . C4 C 0.1459(2) 0.3149(2) 0.01534(16) 0.0388(5) Uani 1 1 d . . . H4 H 0.2073 0.3547 -0.0204 0.047 Uiso 1 1 calc R . . C5 C 0.1454(3) 0.2030(2) 0.02721(19) 0.0441(5) Uani 1 1 d . . . H5 H 0.2068 0.1545 0.0015 0.053 Uiso 1 1 calc R . . N1 N 0.30763(16) 0.18048(16) 0.32932(13) 0.0330(4) Uani 1 1 d . . . C6 C 0.21678(19) 0.23980(16) 0.37841(15) 0.0284(4) Uani 1 1 d . . . C7 C 0.1979(2) 0.35021(17) 0.35258(16) 0.0354(4) Uani 1 1 d . . . H7 H 0.1199 0.3877 0.3701 0.042 Uiso 1 1 calc R . . C8 C 0.2960(3) 0.40306(19) 0.30091(18) 0.0435(5) Uani 1 1 d . . . H8 H 0.2905 0.4777 0.2899 0.052 Uiso 1 1 calc R . . C9 C 0.4023(2) 0.3434(2) 0.26598(18) 0.0448(5) Uani 1 1 d . . . H9 H 0.4725 0.3774 0.2343 0.054 Uiso 1 1 calc R . . C10 C 0.4025(2) 0.2330(2) 0.27886(18) 0.0411(5) Uani 1 1 d . . . H10 H 0.4710 0.1925 0.2516 0.049 Uiso 1 1 calc R . . N2 N 0.14256(18) 0.18759(15) 0.44157(13) 0.0345(4) Uani 1 1 d . . . C11 C 0.1533(3) 0.0727(2) 0.4517(2) 0.0498(6) Uani 1 1 d . . . H11A H 0.2478 0.0500 0.4438 0.075 Uiso 1 1 calc R . . H11B H 0.0822 0.0396 0.3940 0.075 Uiso 1 1 calc R . . H11C H 0.1370 0.0512 0.5242 0.075 Uiso 1 1 calc R . . C12 C 0.0211(3) 0.2375(2) 0.4748(2) 0.0529(6) Uani 1 1 d . . . H12A H 0.0451 0.3105 0.4986 0.079 Uiso 1 1 calc R . . H12B H -0.0043 0.1973 0.5358 0.079 Uiso 1 1 calc R . . H12C H -0.0592 0.2381 0.4124 0.079 Uiso 1 1 calc R . . P P 0.79096(11) 0.52330(8) 0.29729(9) 0.03329(16) Uani 0.908(3) 1 d P A 1 F1 F 0.7880(3) 0.39711(15) 0.2990(2) 0.0799(8) Uani 0.908(3) 1 d P A 1 F2 F 0.79365(18) 0.64966(13) 0.29495(18) 0.0596(5) Uani 0.908(3) 1 d P A 1 F3 F 0.6320(2) 0.5262(2) 0.2318(2) 0.0846(8) Uani 0.908(3) 1 d P A 1 F4 F 0.9504(2) 0.52372(18) 0.36147(19) 0.0763(7) Uani 0.908(3) 1 d P A 1 F5 F 0.8491(3) 0.52033(17) 0.18570(17) 0.0702(6) Uani 0.908(3) 1 d P A 1 F6 F 0.7356(3) 0.52670(18) 0.40932(18) 0.0798(8) Uani 0.908(3) 1 d P A 1 P1A P 0.7823(10) 0.5135(7) 0.2907(8) 0.033 Uiso 0.092(3) 1 d PG A 2 F1A F 0.7536(15) 0.4004(11) 0.2433(13) 0.066(3) Uiso 0.092(3) 1 d PG A 2 F2A F 0.8110(16) 0.6266(11) 0.3381(12) 0.066(3) Uiso 0.092(3) 1 d PG A 2 F3A F 0.6966(16) 0.5606(12) 0.1826(11) 0.066(3) Uiso 0.092(3) 1 d PG A 2 F4A F 0.8679(16) 0.4664(12) 0.3988(11) 0.066(3) Uiso 0.092(3) 1 d PG A 2 F5A F 0.9183(15) 0.5193(12) 0.2432(13) 0.066(3) Uiso 0.092(3) 1 d PG A 2 F6A F 0.6462(14) 0.5077(12) 0.3383(13) 0.066(3) Uiso 0.092(3) 1 d PG A 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 Ru 0.01997(7) 0.02878(8) 0.02207(8) 0.00195(5) 0.00278(5) 0.00006(5) C1 0.0412(12) 0.0453(12) 0.0378(11) 0.0012(10) -0.0067(9) -0.0127(10) C2 0.0226(9) 0.0667(16) 0.0301(10) 0.0068(10) -0.0025(7) -0.0029(9) C3 0.0347(10) 0.0441(11) 0.0314(10) 0.0093(9) -0.0033(8) 0.0065(9) C4 0.0365(10) 0.0552(13) 0.0235(9) 0.0058(9) 0.0031(8) -0.0056(9) C5 0.0428(12) 0.0547(14) 0.0326(11) -0.0131(10) 0.0022(9) 0.0002(10) N1 0.0262(8) 0.0439(10) 0.0279(8) 0.0043(7) 0.0031(6) 0.0096(7) C6 0.0236(8) 0.0385(10) 0.0211(8) 0.0007(7) -0.0001(6) 0.0010(7) C7 0.0404(10) 0.0366(10) 0.0275(9) -0.0054(8) 0.0029(8) 0.0039(8) C8 0.0544(14) 0.0367(11) 0.0346(11) -0.0013(9) -0.0030(10) -0.0146(10) C9 0.0297(10) 0.0683(16) 0.0334(10) 0.0050(10) -0.0014(8) -0.0185(10) C10 0.0211(9) 0.0698(16) 0.0319(10) 0.0068(10) 0.0037(7) 0.0077(9) N2 0.0315(8) 0.0463(10) 0.0258(8) 0.0035(7) 0.0060(6) -0.0019(7) C11 0.0520(14) 0.0519(14) 0.0441(13) 0.0148(11) 0.0065(11) -0.0099(11) C12 0.0414(12) 0.0824(19) 0.0403(12) -0.0044(12) 0.0212(10) -0.0012(12) P 0.0342(3) 0.0316(3) 0.0352(3) 0.0017(3) 0.0095(3) 0.0010(2) F1 0.125(2) 0.0303(9) 0.0987(18) 0.0031(9) 0.0563(16) -0.0003(10) F2 0.0520(10) 0.0327(8) 0.0967(15) 0.0029(8) 0.0208(10) 0.0036(7) F3 0.0393(10) 0.0970(16) 0.1059(19) 0.0015(14) -0.0132(11) -0.0163(10) F4 0.0470(10) 0.0863(15) 0.0853(15) -0.0146(12) -0.0117(10) 0.0291(10) F5 0.0979(16) 0.0741(13) 0.0486(11) -0.0018(9) 0.0391(11) -0.0085(11) F6 0.1137(19) 0.0797(14) 0.0613(13) 0.0131(10) 0.0539(13) 0.0262(13) _geom_special_details ; 1) 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. 2) For disordered PF6 see refine_special_details ; 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 Ru C3 2.1561(19) . ? Ru C4 2.170(2) . ? Ru C10 2.179(2) . ? Ru C2 2.184(2) . ? Ru C5 2.190(2) . ? Ru C8 2.195(2) . ? Ru C1 2.197(2) . ? Ru C7 2.202(2) . ? Ru C9 2.214(2) . ? Ru N1 2.2275(17) . ? Ru C6 2.3503(19) . ? C1 C2 1.413(4) . ? C1 C5 1.420(3) . ? C1 H1 0.9500 . ? C2 C3 1.422(3) . ? C2 H2 0.9500 . ? C3 C4 1.421(3) . ? C3 H3 0.9500 . ? C4 C5 1.417(4) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? N1 C10 1.377(3) . ? N1 C6 1.382(2) . ? C6 N2 1.335(2) . ? C6 C7 1.430(3) . ? C7 C8 1.411(3) . ? C7 H7 0.9500 . ? C8 C9 1.408(4) . ? C8 H8 0.9500 . ? C9 C10 1.399(4) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? N2 C11 1.454(3) . ? N2 C12 1.460(3) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? P F6 1.584(2) . ? P F4 1.586(2) . ? P F3 1.587(2) . ? P F1 1.590(2) . ? P F2 1.5921(19) . ? P F5 1.5931(19) . ? P1A F1A 1.545(9) . ? P1A F3A 1.545(9) . ? P1A F6A 1.545(9) . ? P1A F5A 1.545(9) . ? P1A F4A 1.545(9) . ? P1A F2A 1.545(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 C3 Ru C4 38.36(8) . . ? C3 Ru C10 156.94(9) . . ? C4 Ru C10 123.17(8) . . ? C3 Ru C2 38.25(8) . . ? C4 Ru C2 63.83(8) . . ? C10 Ru C2 162.21(10) . . ? C3 Ru C5 63.78(9) . . ? C4 Ru C5 37.92(9) . . ? C10 Ru C5 110.79(9) . . ? C2 Ru C5 63.48(10) . . ? C3 Ru C8 106.05(9) . . ? C4 Ru C8 116.68(9) . . ? C10 Ru C8 66.99(10) . . ? C2 Ru C8 126.85(10) . . ? C5 Ru C8 150.58(9) . . ? C3 Ru C1 63.39(9) . . ? C4 Ru C1 63.26(9) . . ? C10 Ru C1 127.42(10) . . ? C2 Ru C1 37.63(10) . . ? C5 Ru C1 37.76(9) . . ? C8 Ru C1 164.18(10) . . ? C3 Ru C7 110.24(8) . . ? C4 Ru C7 141.84(9) . . ? C10 Ru C7 78.17(8) . . ? C2 Ru C7 106.24(9) . . ? C5 Ru C7 169.40(9) . . ? C8 Ru C7 37.44(8) . . ? C1 Ru C7 132.26(9) . . ? C3 Ru C9 124.99(9) . . ? C4 Ru C9 109.59(8) . . ? C10 Ru C9 37.13(10) . . ? C2 Ru C9 160.45(10) . . ? C5 Ru C9 123.83(9) . . ? C8 Ru C9 37.24(9) . . ? C1 Ru C9 158.41(10) . . ? C7 Ru C9 66.72(9) . . ? C3 Ru N1 166.67(7) . . ? C4 Ru N1 149.70(8) . . ? C10 Ru N1 36.38(7) . . ? C2 Ru N1 128.91(8) . . ? C5 Ru N1 117.11(9) . . ? C8 Ru N1 79.39(8) . . ? C1 Ru N1 108.49(8) . . ? C7 Ru N1 66.49(7) . . ? C9 Ru N1 66.60(8) . . ? C3 Ru C6 135.94(8) . . ? C4 Ru C6 173.79(7) . . ? C10 Ru C6 63.01(7) . . ? C2 Ru C6 110.11(7) . . ? C5 Ru C6 141.94(9) . . ? C8 Ru C6 65.29(8) . . ? C1 Ru C6 113.10(8) . . ? C7 Ru C6 36.44(7) . . ? C9 Ru C6 75.65(7) . . ? N1 Ru C6 35.02(6) . . ? C2 C1 C5 108.7(2) . . ? C2 C1 Ru 70.68(13) . . ? C5 C1 Ru 70.87(13) . . ? C2 C1 H1 125.7 . . ? C5 C1 H1 125.7 . . ? Ru C1 H1 124.4 . . ? C1 C2 C3 107.6(2) . . ? C1 C2 Ru 71.69(12) . . ? C3 C2 Ru 69.83(11) . . ? C1 C2 H2 126.2 . . ? C3 C2 H2 126.2 . . ? Ru C2 H2 123.9 . . ? C4 C3 C2 108.1(2) . . ? C4 C3 Ru 71.35(12) . . ? C2 C3 Ru 71.92(12) . . ? C4 C3 H3 126.0 . . ? C2 C3 H3 126.0 . . ? Ru C3 H3 122.5 . . ? C5 C4 C3 108.01(19) . . ? C5 C4 Ru 71.82(12) . . ? C3 C4 Ru 70.29(11) . . ? C5 C4 H4 126.0 . . ? C3 C4 H4 126.0 . . ? Ru C4 H4 123.5 . . ? C4 C5 C1 107.7(2) . . ? C4 C5 Ru 70.25(12) . . ? C1 C5 Ru 71.36(13) . . ? C4 C5 H5 126.2 . . ? C1 C5 H5 126.2 . . ? Ru C5 H5 123.8 . . ? C10 N1 C6 118.5(2) . . ? C10 N1 Ru 69.91(11) . . ? C6 N1 Ru 77.35(10) . . ? N2 C6 N1 116.98(19) . . ? N2 C6 C7 123.43(18) . . ? N1 C6 C7 119.38(17) . . ? N2 C6 Ru 136.47(14) . . ? N1 C6 Ru 67.63(10) . . ? C7 C6 Ru 66.13(10) . . ? C8 C7 C6 119.5(2) . . ? C8 C7 Ru 71.02(12) . . ? C6 C7 Ru 77.43(11) . . ? C8 C7 H7 120.2 . . ? C6 C7 H7 120.2 . . ? Ru C7 H7 122.6 . . ? C9 C8 C7 118.9(2) . . ? C9 C8 Ru 72.11(13) . . ? C7 C8 Ru 71.54(12) . . ? C9 C8 H8 120.5 . . ? C7 C8 H8 120.5 . . ? Ru C8 H8 127.9 . . ? C10 C9 C8 118.65(19) . . ? C10 C9 Ru 70.08(12) . . ? C8 C9 Ru 70.65(12) . . ? C10 C9 H9 120.7 . . ? C8 C9 H9 120.7 . . ? Ru C9 H9 131.2 . . ? N1 C10 C9 123.0(2) . . ? N1 C10 Ru 73.71(11) . . ? C9 C10 Ru 72.80(12) . . ? N1 C10 H10 118.5 . . ? C9 C10 H10 118.5 . . ? Ru C10 H10 127.1 . . ? C6 N2 C11 120.24(19) . . ? C6 N2 C12 120.6(2) . . ? C11 N2 C12 116.8(2) . . ? N2 C11 H11A 109.5 . . ? N2 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? N2 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N2 C12 H12A 109.5 . . ? N2 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N2 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? F6 P F4 91.36(15) . . ? F6 P F3 89.22(15) . . ? F4 P F3 178.36(16) . . ? F6 P F1 90.30(12) . . ? F4 P F1 90.86(14) . . ? F3 P F1 90.67(14) . . ? F6 P F2 89.92(12) . . ? F4 P F2 89.32(12) . . ? F3 P F2 89.15(12) . . ? F1 P F2 179.72(16) . . ? F6 P F5 179.07(16) . . ? F4 P F5 87.73(14) . . ? F3 P F5 91.68(16) . . ? F1 P F5 89.92(11) . . ? F2 P F5 89.88(11) . . ? F1A P1A F3A 90.0 . . ? F1A P1A F6A 90.0 . . ? F3A P1A F6A 90.0 . . ? F1A P1A F5A 90.0 . . ? F3A P1A F5A 90.0 . . ? F6A P1A F5A 180.0 . . ? F1A P1A F4A 90.0 . . ? F3A P1A F4A 180.0(6) . . ? F6A P1A F4A 90.0 . . ? F5A P1A F4A 90.0 . . ? F1A P1A F2A 180.0 . . ? F3A P1A F2A 90.0 . . ? F6A P1A F2A 90.0 . . ? F5A P1A F2A 90.0 . . ? F4A P1A F2A 90.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 Ru C1 C2 -37.92(13) . . . . ? C4 Ru C1 C2 -81.07(15) . . . . ? C10 Ru C1 C2 166.23(12) . . . . ? C5 Ru C1 C2 -118.7(2) . . . . ? C8 Ru C1 C2 12.7(4) . . . . ? C7 Ru C1 C2 55.96(17) . . . . ? C9 Ru C1 C2 -156.4(2) . . . . ? N1 Ru C1 C2 130.62(13) . . . . ? C6 Ru C1 C2 93.38(14) . . . . ? C3 Ru C1 C5 80.79(16) . . . . ? C4 Ru C1 C5 37.64(14) . . . . ? C10 Ru C1 C5 -75.06(17) . . . . ? C2 Ru C1 C5 118.7(2) . . . . ? C8 Ru C1 C5 131.4(3) . . . . ? C7 Ru C1 C5 174.67(14) . . . . ? C9 Ru C1 C5 -37.7(3) . . . . ? N1 Ru C1 C5 -110.67(14) . . . . ? C6 Ru C1 C5 -147.91(14) . . . . ? C5 C1 C2 C3 -0.1(2) . . . . ? Ru C1 C2 C3 60.93(14) . . . . ? C5 C1 C2 Ru -61.00(15) . . . . ? C3 Ru C2 C1 117.4(2) . . . . ? C4 Ru C2 C1 79.41(15) . . . . ? C10 Ru C2 C1 -38.2(3) . . . . ? C5 Ru C2 C1 36.89(14) . . . . ? C8 Ru C2 C1 -175.70(13) . . . . ? C7 Ru C2 C1 -140.30(13) . . . . ? C9 Ru C2 C1 153.9(2) . . . . ? N1 Ru C2 C1 -67.69(16) . . . . ? C6 Ru C2 C1 -102.08(14) . . . . ? C4 Ru C2 C3 -38.01(14) . . . . ? C10 Ru C2 C3 -155.7(2) . . . . ? C5 Ru C2 C3 -80.53(15) . . . . ? C8 Ru C2 C3 66.88(16) . . . . ? C1 Ru C2 C3 -117.4(2) . . . . ? C7 Ru C2 C3 102.28(14) . . . . ? C9 Ru C2 C3 36.5(3) . . . . ? N1 Ru C2 C3 174.89(12) . . . . ? C6 Ru C2 C3 140.50(13) . . . . ? C1 C2 C3 C4 0.4(2) . . . . ? Ru C2 C3 C4 62.58(14) . . . . ? C1 C2 C3 Ru -62.13(15) . . . . ? C10 Ru C3 C4 44.2(3) . . . . ? C2 Ru C3 C4 -117.1(2) . . . . ? C5 Ru C3 C4 -37.38(14) . . . . ? C8 Ru C3 C4 112.92(14) . . . . ? C1 Ru C3 C4 -79.74(15) . . . . ? C7 Ru C3 C4 152.16(14) . . . . ? C9 Ru C3 C4 77.00(17) . . . . ? N1 Ru C3 C4 -134.6(3) . . . . ? C6 Ru C3 C4 -176.25(12) . . . . ? C4 Ru C3 C2 117.1(2) . . . . ? C10 Ru C3 C2 161.2(2) . . . . ? C5 Ru C3 C2 79.67(15) . . . . ? C8 Ru C3 C2 -130.03(14) . . . . ? C1 Ru C3 C2 37.31(14) . . . . ? C7 Ru C3 C2 -90.78(15) . . . . ? C9 Ru C3 C2 -165.94(13) . . . . ? N1 Ru C3 C2 -17.5(4) . . . . ? C6 Ru C3 C2 -59.19(18) . . . . ? C2 C3 C4 C5 -0.7(2) . . . . ? Ru C3 C4 C5 62.29(15) . . . . ? C2 C3 C4 Ru -62.95(14) . . . . ? C3 Ru C4 C5 -117.60(19) . . . . ? C10 Ru C4 C5 81.44(16) . . . . ? C2 Ru C4 C5 -79.70(15) . . . . ? C8 Ru C4 C5 160.24(14) . . . . ? C1 Ru C4 C5 -37.48(14) . . . . ? C7 Ru C4 C5 -162.76(15) . . . . ? C9 Ru C4 C5 120.32(15) . . . . ? N1 Ru C4 C5 43.4(2) . . . . ? C6 Ru C4 C5 -92.7(7) . . . . ? C10 Ru C4 C3 -160.96(14) . . . . ? C2 Ru C4 C3 37.90(14) . . . . ? C5 Ru C4 C3 117.60(19) . . . . ? C8 Ru C4 C3 -82.16(15) . . . . ? C1 Ru C4 C3 80.12(15) . . . . ? C7 Ru C4 C3 -45.2(2) . . . . ? C9 Ru C4 C3 -122.08(15) . . . . ? N1 Ru C4 C3 161.01(14) . . . . ? C6 Ru C4 C3 24.9(8) . . . . ? C3 C4 C5 C1 0.6(2) . . . . ? Ru C4 C5 C1 61.93(15) . . . . ? C3 C4 C5 Ru -61.31(14) . . . . ? C2 C1 C5 C4 -0.3(2) . . . . ? Ru C1 C5 C4 -61.21(15) . . . . ? C2 C1 C5 Ru 60.88(15) . . . . ? C3 Ru C5 C4 37.81(13) . . . . ? C10 Ru C5 C4 -117.70(14) . . . . ? C2 Ru C5 C4 80.71(14) . . . . ? C8 Ru C5 C4 -38.0(3) . . . . ? C1 Ru C5 C4 117.5(2) . . . . ? C7 Ru C5 C4 95.5(5) . . . . ? C9 Ru C5 C4 -78.25(16) . . . . ? N1 Ru C5 C4 -157.07(12) . . . . ? C6 Ru C5 C4 169.91(12) . . . . ? C3 Ru C5 C1 -79.65(16) . . . . ? C4 Ru C5 C1 -117.5(2) . . . . ? C10 Ru C5 C1 124.83(15) . . . . ? C2 Ru C5 C1 -36.76(14) . . . . ? C8 Ru C5 C1 -155.41(19) . . . . ? C7 Ru C5 C1 -21.9(6) . . . . ? C9 Ru C5 C1 164.28(14) . . . . ? N1 Ru C5 C1 85.46(15) . . . . ? C6 Ru C5 C1 52.4(2) . . . . ? C3 Ru N1 C10 179.2(3) . . . . ? C4 Ru N1 C10 60.4(2) . . . . ? C2 Ru N1 C10 165.33(15) . . . . ? C5 Ru N1 C10 88.71(15) . . . . ? C8 Ru N1 C10 -65.41(15) . . . . ? C1 Ru N1 C10 128.78(14) . . . . ? C7 Ru N1 C10 -102.33(15) . . . . ? C9 Ru N1 C10 -28.68(14) . . . . ? C6 Ru N1 C10 -127.13(19) . . . . ? C3 Ru N1 C6 -53.7(4) . . . . ? C4 Ru N1 C6 -172.49(14) . . . . ? C10 Ru N1 C6 127.13(19) . . . . ? C2 Ru N1 C6 -67.54(15) . . . . ? C5 Ru N1 C6 -144.17(12) . . . . ? C8 Ru N1 C6 61.72(13) . . . . ? C1 Ru N1 C6 -104.10(13) . . . . ? C7 Ru N1 C6 24.79(12) . . . . ? C9 Ru N1 C6 98.45(14) . . . . ? C10 N1 C6 N2 -169.44(18) . . . . ? Ru N1 C6 N2 132.09(16) . . . . ? C10 N1 C6 C7 15.7(3) . . . . ? Ru N1 C6 C7 -42.79(16) . . . . ? C10 N1 C6 Ru 58.47(15) . . . . ? C3 Ru C6 N2 58.3(3) . . . . ? C4 Ru C6 N2 36.2(8) . . . . ? C10 Ru C6 N2 -138.3(2) . . . . ? C2 Ru C6 N2 23.8(2) . . . . ? C5 Ru C6 N2 -48.5(3) . . . . ? C8 Ru C6 N2 146.1(2) . . . . ? C1 Ru C6 N2 -16.6(2) . . . . ? C7 Ru C6 N2 114.1(3) . . . . ? C9 Ru C6 N2 -175.8(2) . . . . ? N1 Ru C6 N2 -106.2(3) . . . . ? C3 Ru C6 N1 164.51(13) . . . . ? C4 Ru C6 N1 142.4(7) . . . . ? C10 Ru C6 N1 -32.06(13) . . . . ? C2 Ru C6 N1 130.02(13) . . . . ? C5 Ru C6 N1 57.70(17) . . . . ? C8 Ru C6 N1 -107.67(14) . . . . ? C1 Ru C6 N1 89.55(14) . . . . ? C7 Ru C6 N1 -139.66(18) . . . . ? C9 Ru C6 N1 -69.56(13) . . . . ? C3 Ru C6 C7 -55.83(16) . . . . ? C4 Ru C6 C7 -77.9(7) . . . . ? C10 Ru C6 C7 107.61(14) . . . . ? C2 Ru C6 C7 -90.32(14) . . . . ? C5 Ru C6 C7 -162.64(15) . . . . ? C8 Ru C6 C7 31.99(13) . . . . ? C1 Ru C6 C7 -130.79(13) . . . . ? C9 Ru C6 C7 70.10(14) . . . . ? N1 Ru C6 C7 139.66(18) . . . . ? N2 C6 C7 C8 169.49(19) . . . . ? N1 C6 C7 C8 -16.0(3) . . . . ? Ru C6 C7 C8 -59.37(16) . . . . ? N2 C6 C7 Ru -131.14(18) . . . . ? N1 C6 C7 Ru 43.39(16) . . . . ? C3 Ru C7 C8 -90.17(15) . . . . ? C4 Ru C7 C8 -62.20(19) . . . . ? C10 Ru C7 C8 67.46(15) . . . . ? C2 Ru C7 C8 -130.32(14) . . . . ? C5 Ru C7 C8 -144.1(5) . . . . ? C1 Ru C7 C8 -162.11(14) . . . . ? C9 Ru C7 C8 30.27(14) . . . . ? N1 Ru C7 C8 103.76(15) . . . . ? C6 Ru C7 C8 127.66(19) . . . . ? C3 Ru C7 C6 142.17(12) . . . . ? C4 Ru C7 C6 170.14(12) . . . . ? C10 Ru C7 C6 -60.20(12) . . . . ? C2 Ru C7 C6 102.03(12) . . . . ? C5 Ru C7 C6 88.2(5) . . . . ? C8 Ru C7 C6 -127.66(19) . . . . ? C1 Ru C7 C6 70.23(16) . . . . ? C9 Ru C7 C6 -97.38(14) . . . . ? N1 Ru C7 C6 -23.90(10) . . . . ? C6 C7 C8 C9 6.3(3) . . . . ? Ru C7 C8 C9 -56.32(17) . . . . ? C6 C7 C8 Ru 62.64(17) . . . . ? C3 Ru C8 C9 -127.42(14) . . . . ? C4 Ru C8 C9 -87.64(15) . . . . ? C10 Ru C8 C9 29.22(13) . . . . ? C2 Ru C8 C9 -163.75(13) . . . . ? C5 Ru C8 C9 -62.6(2) . . . . ? C1 Ru C8 C9 -173.4(3) . . . . ? C7 Ru C8 C9 130.1(2) . . . . ? N1 Ru C8 C9 65.09(13) . . . . ? C6 Ru C8 C9 98.89(14) . . . . ? C3 Ru C8 C7 102.51(14) . . . . ? C4 Ru C8 C7 142.29(13) . . . . ? C10 Ru C8 C7 -100.85(14) . . . . ? C2 Ru C8 C7 66.18(16) . . . . ? C5 Ru C8 C7 167.31(17) . . . . ? C1 Ru C8 C7 56.5(4) . . . . ? C9 Ru C8 C7 -130.1(2) . . . . ? N1 Ru C8 C7 -64.98(13) . . . . ? C6 Ru C8 C7 -31.18(12) . . . . ? C7 C8 C9 C10 3.1(3) . . . . ? Ru C8 C9 C10 -52.89(18) . . . . ? C7 C8 C9 Ru 56.04(17) . . . . ? C3 Ru C9 C10 -159.41(13) . . . . ? C4 Ru C9 C10 -119.48(14) . . . . ? C2 Ru C9 C10 173.9(2) . . . . ? C5 Ru C9 C10 -79.78(16) . . . . ? C8 Ru C9 C10 131.89(19) . . . . ? C1 Ru C9 C10 -53.0(3) . . . . ? C7 Ru C9 C10 101.46(14) . . . . ? N1 Ru C9 C10 28.14(12) . . . . ? C6 Ru C9 C10 64.01(13) . . . . ? C3 Ru C9 C8 68.70(16) . . . . ? C4 Ru C9 C8 108.63(14) . . . . ? C10 Ru C9 C8 -131.89(19) . . . . ? C2 Ru C9 C8 42.0(3) . . . . ? C5 Ru C9 C8 148.33(14) . . . . ? C1 Ru C9 C8 175.1(2) . . . . ? C7 Ru C9 C8 -30.43(13) . . . . ? N1 Ru C9 C8 -103.75(14) . . . . ? C6 Ru C9 C8 -67.88(13) . . . . ? C6 N1 C10 C9 -6.2(3) . . . . ? Ru N1 C10 C9 56.17(18) . . . . ? C6 N1 C10 Ru -62.33(15) . . . . ? C8 C9 C10 N1 -3.4(3) . . . . ? Ru C9 C10 N1 -56.59(18) . . . . ? C8 C9 C10 Ru 53.16(18) . . . . ? C3 Ru C10 N1 -179.52(19) . . . . ? C4 Ru C10 N1 -148.40(13) . . . . ? C2 Ru C10 N1 -40.2(3) . . . . ? C5 Ru C10 N1 -107.85(14) . . . . ? C8 Ru C10 N1 103.83(14) . . . . ? C1 Ru C10 N1 -68.58(16) . . . . ? C7 Ru C10 N1 66.24(13) . . . . ? C9 Ru C10 N1 133.1(2) . . . . ? C6 Ru C10 N1 30.90(12) . . . . ? C3 Ru C10 C9 47.3(3) . . . . ? C4 Ru C10 C9 78.47(16) . . . . ? C2 Ru C10 C9 -173.3(2) . . . . ? C5 Ru C10 C9 119.02(14) . . . . ? C8 Ru C10 C9 -29.30(13) . . . . ? C1 Ru C10 C9 158.29(13) . . . . ? C7 Ru C10 C9 -66.89(14) . . . . ? N1 Ru C10 C9 -133.1(2) . . . . ? C6 Ru C10 C9 -102.24(14) . . . . ? N1 C6 N2 C11 -3.3(3) . . . . ? C7 C6 N2 C11 171.4(2) . . . . ? Ru C6 N2 C11 81.9(3) . . . . ? N1 C6 N2 C12 -165.20(19) . . . . ? C7 C6 N2 C12 9.5(3) . . . . ? Ru C6 N2 C12 -80.0(3) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 29.98 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 1.043 _refine_diff_density_min -0.479 _refine_diff_density_rms 0.076 #===END data_10 _database_code_CSD 205217 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '(RuCp(eta6-C6H5NMe2))PF6, compound (10)' _chemical_melting_point ? _chemical_formula_moiety 'C13 H16 N Ru 1+, F6 P 1-' _chemical_formula_sum 'C13 H16 F6 N P Ru' _chemical_formula_weight 432.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' 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' 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 P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.0817(12) _cell_length_b 20.162(4) _cell_length_c 10.7184(19) _cell_angle_alpha 90.00 _cell_angle_beta 100.217(3) _cell_angle_gamma 90.00 _cell_volume 1506.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 1000 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 28.7 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.907 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 856 _exptl_absorpt_coefficient_mu 1.205 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.76 _exptl_absorpt_correction_T_max 1.00 _exptl_special_details ; Bruker AXS SMART platform 3-circle diffractometer with CCD area detector, sealed X-ray tube, graphite monochromator, Bruker AXS Kryoflex cooling unit. A complete sphere of the reciprocal space up to theta(max) = 30 deg was measured by omega scan frames with delta(omega) = 0.30 deg and 5 sec per frame, 4 x 606 frames recorded using program SMART (Bruker). Frame data evaluation (data integration) with program SAINT (Bruker); Lattice parameters by least-squares refinement of the geometric parameters of the strongest reflections with program SAINT (Bruker). Correction for absorption, crystal decay (insignificant) and effects of the CCD detector by multi-scan method from equivalents using program SADABS (G.M. Sheldrick, 1996, Univ. of Goettingen, Germany). Data reduction with program XPREP (BRUKER). Chiral space group P2(1) but racemic compound. ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER SMART 3-circle with CCD area detector' _diffrn_measurement_method 'omega and phi scans' _diffrn_standards_decay_% 0 _diffrn_reflns_number 22481 _diffrn_reflns_av_R_equivalents 0.0398 _diffrn_reflns_av_sigmaI/netI 0.0551 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 30.05 _reflns_number_total 8520 _reflns_number_gt 7334 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT, SADABS, XPREP' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; 1) 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. 2) Compound contains two independent Ru complexes and PF6 anions in the asymmetric unit. 3) In view of the presence of pseudosymmetry, the azentric and chiral space group P2(1) was carefully checked for validity but was found to be justified. 4) Cp rings show large anisotropic displacement ellipsoids, modest for CpRu(1), and more pronounced for CpRu(2). Attempts to introduce split positions for both rings was possible only with isotropic displacement params, whereas anisotropic displacement params gave unstable refinements and non-positive definite Uij even after applying restraints. Therefore, the simple anisotropic model was retained in the final refinement. ; _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^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(3) _refine_ls_number_reflns 8520 _refine_ls_number_parameters 401 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0570 _refine_ls_R_factor_gt 0.0438 _refine_ls_wR_factor_ref 0.1078 _refine_ls_wR_factor_gt 0.1025 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.55773(5) 0.096262(17) 0.54198(3) 0.01728(8) Uani 1 1 d . . . N1 N 0.8369(5) 0.1012(2) 0.3113(4) 0.0198(7) Uani 1 1 d . . . C1 C 0.3114(8) 0.1608(4) 0.5071(9) 0.051(2) Uani 1 1 d . . . H1A H 0.3244 0.2077 0.5078 0.062 Uiso 1 1 calc R . . C2 C 0.3066(10) 0.1212(6) 0.4031(7) 0.065(3) Uani 1 1 d . . . H2A H 0.3132 0.1357 0.3197 0.078 Uiso 1 1 calc R . . C3 C 0.2903(9) 0.0557(5) 0.4418(10) 0.074(4) Uani 1 1 d . . . H3A H 0.2847 0.0174 0.3898 0.089 Uiso 1 1 calc R . . C4 C 0.2837(8) 0.0570(4) 0.5711(9) 0.059(3) Uani 1 1 d . . . H4A H 0.2736 0.0196 0.6235 0.070 Uiso 1 1 calc R . . C5 C 0.2948(9) 0.1229(5) 0.6091(6) 0.054(3) Uani 1 1 d . . . H5A H 0.2914 0.1387 0.6922 0.065 Uiso 1 1 calc R . . C6 C 0.8203(5) 0.0955(3) 0.4361(4) 0.0193(8) Uani 1 1 d . . . C7 C 0.7922(7) 0.0340(3) 0.4937(5) 0.0219(10) Uani 1 1 d . . . H7A H 0.7741 -0.0049 0.4429 0.026 Uiso 1 1 calc R . . C8 C 0.7906(7) 0.0290(3) 0.6239(6) 0.0256(12) Uani 1 1 d . . . H8A H 0.7811 -0.0136 0.6601 0.031 Uiso 1 1 calc R . . C9 C 0.8024(7) 0.0846(3) 0.7016(5) 0.0281(13) Uani 1 1 d . . . H9A H 0.8025 0.0804 0.7899 0.034 Uiso 1 1 calc R . . C10 C 0.8143(8) 0.1477(3) 0.6453(6) 0.0303(13) Uani 1 1 d . . . H10A H 0.8227 0.1864 0.6967 0.036 Uiso 1 1 calc R . . C11 C 0.8139(7) 0.1540(3) 0.5128(5) 0.0234(11) Uani 1 1 d . . . H11A H 0.8093 0.1967 0.4750 0.028 Uiso 1 1 calc R . . C12 C 0.8114(9) 0.1657(3) 0.2490(6) 0.0329(12) Uani 1 1 d . . . H12A H 0.8991 0.1979 0.2973 0.049 Uiso 1 1 calc R . . H12B H 0.6788 0.1806 0.2449 0.049 Uiso 1 1 calc R . . H12C H 0.8392 0.1620 0.1629 0.049 Uiso 1 1 calc R . . C13 C 0.8001(8) 0.0435(3) 0.2304(5) 0.0294(11) Uani 1 1 d . . . H13A H 0.8834 0.0070 0.2667 0.044 Uiso 1 1 calc R . . H13B H 0.8263 0.0543 0.1459 0.044 Uiso 1 1 calc R . . H13C H 0.6655 0.0303 0.2236 0.044 Uiso 1 1 calc R . . Ru2 Ru 0.26676(5) 0.369559(17) 0.07756(3) 0.01812(9) Uani 1 1 d . . . N2 N 0.5671(6) 0.3443(2) -0.1357(4) 0.0247(9) Uani 1 1 d . . . C14 C 0.0057(11) 0.3251(6) 0.1067(13) 0.099(6) Uani 1 1 d . . . H14A H 0.0048 0.2912 0.1681 0.119 Uiso 1 1 calc R . . C15 C 0.0229(11) 0.3152(5) -0.0145(16) 0.094(5) Uani 1 1 d . . . H15A H 0.0353 0.2736 -0.0538 0.113 Uiso 1 1 calc R . . C16 C 0.0194(8) 0.3743(10) -0.0694(6) 0.088(5) Uani 1 1 d . . . H16A H 0.0297 0.3824 -0.1552 0.106 Uiso 1 1 calc R . . C17 C -0.0013(10) 0.4206(4) 0.0167(15) 0.075(4) Uani 1 1 d . . . H17A H -0.0085 0.4671 0.0023 0.090 Uiso 1 1 calc R . . C18 C -0.0101(10) 0.3899(7) 0.1276(8) 0.086(5) Uani 1 1 d . . . H18A H -0.0246 0.4105 0.2051 0.103 Uiso 1 1 calc R . . C19 C 0.5388(6) 0.3571(2) -0.0159(5) 0.0193(10) Uani 1 1 d . . . C20 C 0.5177(8) 0.3061(3) 0.0711(6) 0.0270(12) Uani 1 1 d . . . H20A H 0.5122 0.2614 0.0427 0.032 Uiso 1 1 calc R . . C21 C 0.5045(8) 0.3191(3) 0.1979(6) 0.0293(12) Uani 1 1 d . . . H21A H 0.4991 0.2833 0.2548 0.035 Uiso 1 1 calc R . . C22 C 0.4993(7) 0.3847(3) 0.2413(5) 0.0303(14) Uani 1 1 d . . . H22A H 0.4942 0.3935 0.3277 0.036 Uiso 1 1 calc R . . C23 C 0.5018(8) 0.4377(3) 0.1548(5) 0.0258(11) Uani 1 1 d . . . H23A H 0.4945 0.4822 0.1826 0.031 Uiso 1 1 calc R . . C24 C 0.5154(8) 0.4242(3) 0.0256(5) 0.0230(11) Uani 1 1 d . . . H24A H 0.5090 0.4597 -0.0333 0.028 Uiso 1 1 calc R . . C25 C 0.5436(9) 0.2771(3) -0.1845(6) 0.0375(13) Uani 1 1 d . . . H25A H 0.6292 0.2473 -0.1285 0.056 Uiso 1 1 calc R . . H25B H 0.5754 0.2756 -0.2698 0.056 Uiso 1 1 calc R . . H25C H 0.4103 0.2630 -0.1881 0.056 Uiso 1 1 calc R . . C26 C 0.5472(8) 0.3970(3) -0.2294(5) 0.0324(12) Uani 1 1 d . . . H26A H 0.6231 0.4355 -0.1942 0.049 Uiso 1 1 calc R . . H26B H 0.4119 0.4098 -0.2519 0.049 Uiso 1 1 calc R . . H26C H 0.5931 0.3814 -0.3053 0.049 Uiso 1 1 calc R . . P1 P 0.9896(2) 0.34843(7) 0.52498(12) 0.0255(3) Uani 1 1 d . . . F1 F 0.7794(6) 0.3243(2) 0.5323(5) 0.0656(13) Uani 1 1 d . . . F2 F 1.2009(5) 0.3723(2) 0.5145(5) 0.0617(12) Uani 1 1 d . . . F3 F 1.0718(10) 0.2961(2) 0.6316(5) 0.0828(18) Uani 1 1 d . . . F4 F 0.9066(6) 0.4009(2) 0.4179(4) 0.0493(10) Uani 1 1 d . . . F5 F 0.9793(7) 0.40364(19) 0.6294(4) 0.0574(12) Uani 1 1 d . . . F6 F 1.0026(7) 0.29379(19) 0.4198(4) 0.0580(12) Uani 1 1 d . . . P2 P 1.24726(19) 0.11323(6) 0.99509(12) 0.0228(3) Uani 1 1 d . . . F7 F 1.4665(5) 0.1170(3) 0.9847(4) 0.0720(16) Uani 1 1 d . . . F8 F 1.0259(5) 0.1096(3) 1.0031(4) 0.0570(12) Uani 1 1 d . . . F9 F 1.2143(6) 0.05868(17) 0.8860(3) 0.0406(8) Uani 1 1 d . . . F10 F 1.2783(7) 0.16762(19) 1.1044(3) 0.0556(11) Uani 1 1 d . . . F11 F 1.2003(6) 0.16976(18) 0.8903(3) 0.0482(10) Uani 1 1 d . . . F12 F 1.2911(6) 0.05642(19) 1.1008(3) 0.0487(10) 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 0.01171(15) 0.02378(18) 0.01636(16) -0.00057(15) 0.00250(12) 0.00085(14) N1 0.0176(17) 0.0216(19) 0.0209(18) 0.0000(17) 0.0051(13) -0.0032(16) C1 0.016(3) 0.036(3) 0.101(7) 0.008(4) 0.006(3) 0.008(2) C2 0.019(3) 0.157(11) 0.019(3) 0.031(4) 0.003(2) 0.015(4) C3 0.010(3) 0.088(7) 0.118(9) -0.084(7) -0.004(4) 0.001(3) C4 0.011(3) 0.069(5) 0.095(7) 0.058(5) 0.005(3) -0.006(3) C5 0.016(3) 0.125(8) 0.022(3) -0.016(4) 0.008(2) 0.006(3) C6 0.0071(16) 0.024(2) 0.026(2) -0.004(2) 0.0020(15) -0.0007(19) C7 0.011(2) 0.028(3) 0.027(3) 0.005(2) 0.0048(19) 0.0054(18) C8 0.012(2) 0.037(3) 0.027(3) 0.011(2) 0.004(2) 0.004(2) C9 0.015(2) 0.051(4) 0.018(2) 0.002(2) -0.0004(17) 0.004(2) C10 0.014(2) 0.045(3) 0.029(3) -0.010(2) -0.005(2) -0.005(2) C11 0.016(2) 0.021(2) 0.034(3) -0.002(2) 0.004(2) -0.0048(18) C12 0.043(3) 0.028(3) 0.029(3) 0.004(2) 0.010(2) -0.001(2) C13 0.038(3) 0.028(3) 0.024(3) -0.005(2) 0.009(2) -0.001(2) Ru2 0.01350(16) 0.02097(17) 0.02000(18) 0.00207(14) 0.00324(13) 0.00123(14) N2 0.0170(19) 0.028(2) 0.030(2) -0.0010(18) 0.0068(16) 0.0046(16) C14 0.021(4) 0.116(9) 0.145(11) 0.107(9) -0.026(5) -0.033(5) C15 0.017(3) 0.067(6) 0.187(12) -0.101(8) -0.012(5) 0.004(4) C16 0.005(2) 0.234(15) 0.023(3) 0.025(6) -0.008(2) -0.010(6) C17 0.013(3) 0.037(4) 0.171(12) 0.022(5) -0.001(5) 0.010(3) C18 0.016(3) 0.204(14) 0.042(4) -0.049(6) 0.018(3) -0.025(5) C19 0.0123(19) 0.022(3) 0.024(2) -0.0010(18) 0.0039(16) 0.0030(16) C20 0.016(2) 0.028(3) 0.037(3) 0.000(2) 0.006(2) 0.0067(19) C21 0.019(2) 0.032(3) 0.036(3) 0.009(2) 0.002(2) 0.005(2) C22 0.017(2) 0.052(4) 0.019(2) -0.001(2) -0.0032(18) 0.001(2) C23 0.019(2) 0.027(3) 0.031(3) -0.005(2) 0.002(2) -0.004(2) C24 0.018(2) 0.024(3) 0.027(3) 0.003(2) 0.006(2) -0.0013(19) C25 0.040(3) 0.032(3) 0.042(3) -0.009(3) 0.011(3) -0.001(2) C26 0.031(3) 0.038(3) 0.029(3) 0.001(2) 0.010(2) 0.004(2) P1 0.0363(7) 0.0193(6) 0.0202(7) -0.0018(5) 0.0028(5) -0.0052(5) F1 0.055(3) 0.058(3) 0.094(4) -0.013(3) 0.040(2) -0.024(2) F2 0.0334(19) 0.049(2) 0.101(3) -0.008(3) 0.006(2) -0.005(2) F3 0.151(5) 0.038(2) 0.048(3) 0.019(2) -0.012(3) 0.011(3) F4 0.058(3) 0.050(2) 0.034(2) 0.0115(18) -0.0083(17) -0.0012(19) F5 0.110(4) 0.033(2) 0.034(2) -0.0156(16) 0.024(2) -0.010(2) F6 0.096(3) 0.034(2) 0.053(2) -0.0227(18) 0.038(2) -0.020(2) P2 0.0286(6) 0.0212(6) 0.0188(6) 0.0005(4) 0.0042(5) -0.0005(5) F7 0.030(2) 0.126(5) 0.060(3) 0.004(3) 0.0086(19) -0.013(2) F8 0.0341(19) 0.101(4) 0.0409(18) -0.001(2) 0.0200(16) 0.004(2) F9 0.063(2) 0.0302(18) 0.0284(17) -0.0086(14) 0.0067(15) 0.0040(16) F10 0.103(3) 0.034(2) 0.0263(19) -0.0082(15) 0.0032(19) -0.009(2) F11 0.087(3) 0.0340(19) 0.0237(17) 0.0101(14) 0.0093(17) 0.0044(19) F12 0.081(3) 0.0339(19) 0.0292(19) 0.0084(15) 0.0044(18) 0.0089(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C1 2.155(6) . ? Ru1 C3 2.165(7) . ? Ru1 C2 2.166(7) . ? Ru1 C4 2.169(6) . ? Ru1 C5 2.179(6) . ? Ru1 C8 2.194(6) . ? Ru1 C10 2.212(6) . ? Ru1 C7 2.215(5) . ? Ru1 C9 2.221(5) . ? Ru1 C11 2.223(5) . ? Ru1 C6 2.344(4) . ? N1 C6 1.368(6) . ? N1 C13 1.446(7) . ? N1 C12 1.460(7) . ? C1 C5 1.356(11) . ? C1 C2 1.366(12) . ? C1 H1A 0.9500 . ? C2 C3 1.395(14) . ? C2 H2A 0.9500 . ? C3 C4 1.395(13) . ? C3 H3A 0.9500 . ? C4 C5 1.387(13) . ? C4 H4A 0.9500 . ? C5 H5A 0.9500 . ? C6 C7 1.414(8) . ? C6 C11 1.444(7) . ? C7 C8 1.402(8) . ? C7 H7A 0.9500 . ? C8 C9 1.389(9) . ? C8 H8A 0.9500 . ? C9 C10 1.417(10) . ? C9 H9A 0.9500 . ? C10 C11 1.425(8) . ? C10 H10A 0.9500 . ? C11 H11A 0.9500 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? Ru2 C14 2.127(7) . ? Ru2 C15 2.134(7) . ? Ru2 C16 2.140(6) . ? Ru2 C17 2.156(7) . ? Ru2 C18 2.162(7) . ? Ru2 C21 2.183(6) . ? Ru2 C20 2.201(5) . ? Ru2 C23 2.203(5) . ? Ru2 C22 2.204(5) . ? Ru2 C24 2.230(5) . ? Ru2 C19 2.337(4) . ? N2 C19 1.358(7) . ? N2 C26 1.452(7) . ? N2 C25 1.452(7) . ? C14 C18 1.335(16) . ? C14 C15 1.340(17) . ? C14 H14A 0.9500 . ? C15 C16 1.328(19) . ? C15 H15A 0.9500 . ? C16 C17 1.339(17) . ? C16 H16A 0.9500 . ? C17 C18 1.350(16) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C20 1.414(8) . ? C19 C24 1.443(7) . ? C20 C21 1.404(9) . ? C20 H20A 0.9500 . ? C21 C22 1.406(9) . ? C21 H21A 0.9500 . ? C22 C23 1.416(8) . ? C22 H22A 0.9500 . ? C23 C24 1.432(8) . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? P1 F1 1.581(4) . ? P1 F3 1.588(4) . ? P1 F5 1.590(4) . ? P1 F6 1.591(4) . ? P1 F4 1.595(4) . ? P1 F2 1.595(4) . ? P2 F7 1.578(4) . ? P2 F8 1.587(4) . ? P2 F10 1.591(4) . ? P2 F9 1.592(4) . ? P2 F11 1.593(4) . ? P2 F12 1.602(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 C1 Ru1 C3 62.1(3) . . ? C1 Ru1 C2 36.9(3) . . ? C3 Ru1 C2 37.6(4) . . ? C1 Ru1 C4 61.8(3) . . ? C3 Ru1 C4 37.6(3) . . ? C2 Ru1 C4 62.4(3) . . ? C1 Ru1 C5 36.5(3) . . ? C3 Ru1 C5 62.2(3) . . ? C2 Ru1 C5 61.6(3) . . ? C4 Ru1 C5 37.2(3) . . ? C1 Ru1 C8 166.0(3) . . ? C3 Ru1 C8 119.7(3) . . ? C2 Ru1 C8 152.3(3) . . ? C4 Ru1 C8 110.2(2) . . ? C5 Ru1 C8 130.2(3) . . ? C1 Ru1 C10 111.8(3) . . ? C3 Ru1 C10 173.9(3) . . ? C2 Ru1 C10 137.4(4) . . ? C4 Ru1 C10 140.9(3) . . ? C5 Ru1 C10 113.2(3) . . ? C8 Ru1 C10 66.2(2) . . ? C1 Ru1 C7 156.8(3) . . ? C3 Ru1 C7 107.3(2) . . ? C2 Ru1 C7 122.0(3) . . ? C4 Ru1 C7 123.6(3) . . ? C5 Ru1 C7 159.5(3) . . ? C8 Ru1 C7 37.1(2) . . ? C10 Ru1 C7 78.4(2) . . ? C1 Ru1 C9 134.0(3) . . ? C3 Ru1 C9 146.8(4) . . ? C2 Ru1 C9 170.8(3) . . ? C4 Ru1 C9 116.5(2) . . ? C5 Ru1 C9 111.5(2) . . ? C8 Ru1 C9 36.7(2) . . ? C10 Ru1 C9 37.3(3) . . ? C7 Ru1 C9 66.7(2) . . ? C1 Ru1 C11 108.4(2) . . ? C3 Ru1 C11 142.3(4) . . ? C2 Ru1 C11 111.9(3) . . ? C4 Ru1 C11 169.8(3) . . ? C5 Ru1 C11 133.1(3) . . ? C8 Ru1 C11 78.8(2) . . ? C10 Ru1 C11 37.5(2) . . ? C7 Ru1 C11 66.40(17) . . ? C9 Ru1 C11 67.6(2) . . ? C1 Ru1 C6 127.4(3) . . ? C3 Ru1 C6 117.2(3) . . ? C2 Ru1 C6 107.1(2) . . ? C4 Ru1 C6 150.9(3) . . ? C5 Ru1 C6 163.6(3) . . ? C8 Ru1 C6 65.49(19) . . ? C10 Ru1 C6 66.0(2) . . ? C7 Ru1 C6 35.99(19) . . ? C9 Ru1 C6 78.15(17) . . ? C11 Ru1 C6 36.73(19) . . ? C6 N1 C13 118.8(4) . . ? C6 N1 C12 119.8(4) . . ? C13 N1 C12 116.6(4) . . ? C5 C1 C2 109.6(7) . . ? C5 C1 Ru1 72.7(4) . . ? C2 C1 Ru1 72.0(4) . . ? C5 C1 H1A 125.2 . . ? C2 C1 H1A 125.2 . . ? Ru1 C1 H1A 121.7 . . ? C1 C2 C3 107.6(7) . . ? C1 C2 Ru1 71.1(4) . . ? C3 C2 Ru1 71.2(4) . . ? C1 C2 H2A 126.2 . . ? C3 C2 H2A 126.2 . . ? Ru1 C2 H2A 123.2 . . ? C2 C3 C4 107.3(7) . . ? C2 C3 Ru1 71.3(4) . . ? C4 C3 Ru1 71.4(4) . . ? C2 C3 H3A 126.4 . . ? C4 C3 H3A 126.4 . . ? Ru1 C3 H3A 122.7 . . ? C5 C4 C3 107.4(7) . . ? C5 C4 Ru1 71.8(4) . . ? C3 C4 Ru1 71.1(4) . . ? C5 C4 H4A 126.3 . . ? C3 C4 H4A 126.3 . . ? Ru1 C4 H4A 122.6 . . ? C1 C5 C4 108.1(7) . . ? C1 C5 Ru1 70.8(4) . . ? C4 C5 Ru1 71.0(4) . . ? C1 C5 H5A 125.9 . . ? C4 C5 H5A 125.9 . . ? Ru1 C5 H5A 123.9 . . ? N1 C6 C7 122.9(5) . . ? N1 C6 C11 120.4(5) . . ? C7 C6 C11 116.5(4) . . ? N1 C6 Ru1 133.3(3) . . ? C7 C6 Ru1 67.0(3) . . ? C11 C6 Ru1 67.1(3) . . ? C8 C7 C6 121.6(5) . . ? C8 C7 Ru1 70.6(3) . . ? C6 C7 Ru1 77.0(3) . . ? C8 C7 H7A 119.2 . . ? C6 C7 H7A 119.2 . . ? Ru1 C7 H7A 124.8 . . ? C9 C8 C7 121.9(5) . . ? C9 C8 Ru1 72.7(3) . . ? C7 C8 Ru1 72.3(3) . . ? C9 C8 H8A 119.0 . . ? C7 C8 H8A 119.0 . . ? Ru1 C8 H8A 128.3 . . ? C8 C9 C10 118.1(5) . . ? C8 C9 Ru1 70.6(3) . . ? C10 C9 Ru1 71.0(3) . . ? C8 C9 H9A 120.9 . . ? C10 C9 H9A 120.9 . . ? Ru1 C9 H9A 129.7 . . ? C9 C10 C11 120.9(6) . . ? C9 C10 Ru1 71.7(3) . . ? C11 C10 Ru1 71.7(3) . . ? C9 C10 H10A 119.5 . . ? C11 C10 H10A 119.5 . . ? Ru1 C10 H10A 129.5 . . ? C10 C11 C6 120.0(5) . . ? C10 C11 Ru1 70.8(3) . . ? C6 C11 Ru1 76.2(3) . . ? C10 C11 H11A 120.0 . . ? C6 C11 H11A 120.0 . . ? Ru1 C11 H11A 124.6 . . ? N1 C12 H12A 109.5 . . ? N1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N1 C13 H13A 109.5 . . ? N1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C14 Ru2 C15 36.7(5) . . ? C14 Ru2 C16 60.5(4) . . ? C15 Ru2 C16 36.2(5) . . ? C14 Ru2 C17 60.3(4) . . ? C15 Ru2 C17 60.6(3) . . ? C16 Ru2 C17 36.3(5) . . ? C14 Ru2 C18 36.3(5) . . ? C15 Ru2 C18 61.1(4) . . ? C16 Ru2 C18 60.9(3) . . ? C17 Ru2 C18 36.5(5) . . ? C14 Ru2 C21 108.4(3) . . ? C15 Ru2 C21 120.7(4) . . ? C16 Ru2 C21 154.3(5) . . ? C17 Ru2 C21 161.2(4) . . ? C18 Ru2 C21 125.5(3) . . ? C14 Ru2 C20 119.1(4) . . ? C15 Ru2 C20 106.2(3) . . ? C16 Ru2 C20 124.3(4) . . ? C17 Ru2 C20 160.1(4) . . ? C18 Ru2 C20 153.0(4) . . ? C21 Ru2 C20 37.4(2) . . ? C14 Ru2 C23 145.7(5) . . ? C15 Ru2 C23 171.7(5) . . ? C16 Ru2 C23 135.6(5) . . ? C17 Ru2 C23 112.4(3) . . ? C18 Ru2 C23 116.5(3) . . ? C21 Ru2 C23 67.5(2) . . ? C20 Ru2 C23 79.3(2) . . ? C14 Ru2 C22 119.2(4) . . ? C15 Ru2 C22 150.3(5) . . ? C16 Ru2 C22 168.0(5) . . ? C17 Ru2 C22 131.9(4) . . ? C18 Ru2 C22 111.0(2) . . ? C21 Ru2 C22 37.4(2) . . ? C20 Ru2 C22 67.2(2) . . ? C23 Ru2 C22 37.5(2) . . ? C14 Ru2 C24 172.0(3) . . ? C15 Ru2 C24 138.5(5) . . ? C16 Ru2 C24 111.9(3) . . ? C17 Ru2 C24 112.4(3) . . ? C18 Ru2 C24 139.4(4) . . ? C21 Ru2 C24 79.5(2) . . ? C20 Ru2 C24 66.5(2) . . ? C23 Ru2 C24 37.7(2) . . ? C22 Ru2 C24 67.6(2) . . ? C14 Ru2 C19 145.2(5) . . ? C15 Ru2 C19 114.1(3) . . ? C16 Ru2 C19 108.6(2) . . ? C17 Ru2 C19 132.1(4) . . ? C18 Ru2 C19 168.4(3) . . ? C21 Ru2 C19 66.1(2) . . ? C20 Ru2 C19 36.16(19) . . ? C23 Ru2 C19 66.62(19) . . ? C22 Ru2 C19 78.47(19) . . ? C24 Ru2 C19 36.73(19) . . ? C19 N2 C26 120.2(4) . . ? C19 N2 C25 119.4(5) . . ? C26 N2 C25 116.3(5) . . ? C18 C14 C15 109.4(8) . . ? C18 C14 Ru2 73.3(4) . . ? C15 C14 Ru2 71.9(5) . . ? C18 C14 H14A 125.3 . . ? C15 C14 H14A 125.3 . . ? Ru2 C14 H14A 121.2 . . ? C16 C15 C14 107.4(9) . . ? C16 C15 Ru2 72.2(5) . . ? C14 C15 Ru2 71.4(5) . . ? C16 C15 H15A 126.3 . . ? C14 C15 H15A 126.3 . . ? Ru2 C15 H15A 121.9 . . ? C15 C16 C17 108.4(9) . . ? C15 C16 Ru2 71.6(5) . . ? C17 C16 Ru2 72.5(5) . . ? C15 C16 H16A 125.8 . . ? C17 C16 H16A 125.8 . . ? Ru2 C16 H16A 121.8 . . ? C16 C17 C18 108.3(9) . . ? C16 C17 Ru2 71.2(4) . . ? C18 C17 Ru2 72.0(5) . . ? C16 C17 H17A 125.8 . . ? C18 C17 H17A 125.8 . . ? Ru2 C17 H17A 122.6 . . ? C14 C18 C17 106.4(9) . . ? C14 C18 Ru2 70.5(5) . . ? C17 C18 Ru2 71.6(4) . . ? C14 C18 H18A 126.8 . . ? C17 C18 H18A 126.8 . . ? Ru2 C18 H18A 122.9 . . ? N2 C19 C20 122.4(5) . . ? N2 C19 C24 120.9(5) . . ? C20 C19 C24 116.6(4) . . ? N2 C19 Ru2 134.1(3) . . ? C20 C19 Ru2 66.7(3) . . ? C24 C19 Ru2 67.6(3) . . ? C21 C20 C19 122.4(5) . . ? C21 C20 Ru2 70.6(3) . . ? C19 C20 Ru2 77.2(3) . . ? C21 C20 H20A 118.8 . . ? C19 C20 H20A 118.8 . . ? Ru2 C20 H20A 125.1 . . ? C20 C21 C22 120.4(6) . . ? C20 C21 Ru2 72.0(3) . . ? C22 C21 Ru2 72.1(3) . . ? C20 C21 H21A 119.8 . . ? C22 C21 H21A 119.8 . . ? Ru2 C21 H21A 128.2 . . ? C21 C22 C23 119.4(5) . . ? C21 C22 Ru2 70.5(3) . . ? C23 C22 Ru2 71.2(3) . . ? C21 C22 H22A 120.3 . . ? C23 C22 H22A 120.3 . . ? Ru2 C22 H22A 130.5 . . ? C22 C23 C24 120.0(5) . . ? C22 C23 Ru2 71.3(3) . . ? C24 C23 Ru2 72.2(3) . . ? C22 C23 H23A 120.0 . . ? C24 C23 H23A 120.0 . . ? Ru2 C23 H23A 128.8 . . ? C23 C24 C19 120.5(5) . . ? C23 C24 Ru2 70.1(3) . . ? C19 C24 Ru2 75.7(3) . . ? C23 C24 H24A 119.7 . . ? C19 C24 H24A 119.7 . . ? Ru2 C24 H24A 126.3 . . ? N2 C25 H25A 109.5 . . ? N2 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N2 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N2 C26 H26A 109.5 . . ? N2 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N2 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? F1 P1 F3 89.3(3) . . ? F1 P1 F5 91.1(3) . . ? F3 P1 F5 90.9(2) . . ? F1 P1 F6 89.8(2) . . ? F3 P1 F6 89.4(3) . . ? F5 P1 F6 179.1(3) . . ? F1 P1 F4 90.6(3) . . ? F3 P1 F4 179.9(3) . . ? F5 P1 F4 89.2(2) . . ? F6 P1 F4 90.5(2) . . ? F1 P1 F2 178.8(3) . . ? F3 P1 F2 91.3(3) . . ? F5 P1 F2 90.0(2) . . ? F6 P1 F2 89.2(2) . . ? F4 P1 F2 88.8(3) . . ? F7 P2 F8 179.0(3) . . ? F7 P2 F10 90.6(3) . . ? F8 P2 F10 90.0(2) . . ? F7 P2 F9 89.9(3) . . ? F8 P2 F9 89.4(2) . . ? F10 P2 F9 179.5(2) . . ? F7 P2 F11 90.1(3) . . ? F8 P2 F11 89.2(2) . . ? F10 P2 F11 90.6(2) . . ? F9 P2 F11 89.5(2) . . ? F7 P2 F12 90.8(3) . . ? F8 P2 F12 89.9(2) . . ? F10 P2 F12 89.3(2) . . ? F9 P2 F12 90.6(2) . . ? F11 P2 F12 179.1(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 C3 Ru1 C1 C5 80.1(6) . . . . ? C2 Ru1 C1 C5 118.0(7) . . . . ? C4 Ru1 C1 C5 37.3(5) . . . . ? C8 Ru1 C1 C5 -20.8(13) . . . . ? C10 Ru1 C1 C5 -99.9(5) . . . . ? C7 Ru1 C1 C5 147.5(6) . . . . ? C9 Ru1 C1 C5 -63.5(6) . . . . ? C11 Ru1 C1 C5 -139.7(4) . . . . ? C6 Ru1 C1 C5 -175.7(4) . . . . ? C3 Ru1 C1 C2 -38.0(5) . . . . ? C4 Ru1 C1 C2 -80.7(6) . . . . ? C5 Ru1 C1 C2 -118.0(7) . . . . ? C8 Ru1 C1 C2 -138.9(10) . . . . ? C10 Ru1 C1 C2 142.1(5) . . . . ? C7 Ru1 C1 C2 29.5(9) . . . . ? C9 Ru1 C1 C2 178.5(5) . . . . ? C11 Ru1 C1 C2 102.2(5) . . . . ? C6 Ru1 C1 C2 66.3(5) . . . . ? C5 C1 C2 C3 -1.2(8) . . . . ? Ru1 C1 C2 C3 62.2(5) . . . . ? C5 C1 C2 Ru1 -63.4(5) . . . . ? C3 Ru1 C2 C1 117.0(6) . . . . ? C4 Ru1 C2 C1 79.0(5) . . . . ? C5 Ru1 C2 C1 36.6(5) . . . . ? C8 Ru1 C2 C1 159.9(5) . . . . ? C10 Ru1 C2 C1 -57.5(6) . . . . ? C7 Ru1 C2 C1 -166.8(4) . . . . ? C9 Ru1 C2 C1 -7(2) . . . . ? C11 Ru1 C2 C1 -91.7(5) . . . . ? C6 Ru1 C2 C1 -130.5(4) . . . . ? C1 Ru1 C2 C3 -117.0(6) . . . . ? C4 Ru1 C2 C3 -38.0(5) . . . . ? C5 Ru1 C2 C3 -80.4(5) . . . . ? C8 Ru1 C2 C3 42.9(7) . . . . ? C10 Ru1 C2 C3 -174.5(5) . . . . ? C7 Ru1 C2 C3 76.3(5) . . . . ? C9 Ru1 C2 C3 -123.8(18) . . . . ? C11 Ru1 C2 C3 151.3(4) . . . . ? C6 Ru1 C2 C3 112.6(5) . . . . ? C1 C2 C3 C4 0.5(8) . . . . ? Ru1 C2 C3 C4 62.7(5) . . . . ? C1 C2 C3 Ru1 -62.2(5) . . . . ? C1 Ru1 C3 C2 37.2(4) . . . . ? C4 Ru1 C3 C2 116.4(6) . . . . ? C5 Ru1 C3 C2 78.7(5) . . . . ? C8 Ru1 C3 C2 -158.7(4) . . . . ? C10 Ru1 C3 C2 38(4) . . . . ? C7 Ru1 C3 C2 -120.4(4) . . . . ? C9 Ru1 C3 C2 165.9(5) . . . . ? C11 Ru1 C3 C2 -46.8(6) . . . . ? C6 Ru1 C3 C2 -82.8(5) . . . . ? C1 Ru1 C3 C4 -79.2(6) . . . . ? C2 Ru1 C3 C4 -116.4(6) . . . . ? C5 Ru1 C3 C4 -37.7(5) . . . . ? C8 Ru1 C3 C4 84.9(5) . . . . ? C10 Ru1 C3 C4 -79(4) . . . . ? C7 Ru1 C3 C4 123.2(5) . . . . ? C9 Ru1 C3 C4 49.5(7) . . . . ? C11 Ru1 C3 C4 -163.3(5) . . . . ? C6 Ru1 C3 C4 160.8(4) . . . . ? C2 C3 C4 C5 0.4(8) . . . . ? Ru1 C3 C4 C5 63.0(5) . . . . ? C2 C3 C4 Ru1 -62.6(5) . . . . ? C1 Ru1 C4 C5 -36.6(4) . . . . ? C3 Ru1 C4 C5 -116.5(7) . . . . ? C2 Ru1 C4 C5 -78.5(5) . . . . ? C8 Ru1 C4 C5 130.8(4) . . . . ? C10 Ru1 C4 C5 54.0(6) . . . . ? C7 Ru1 C4 C5 169.8(4) . . . . ? C9 Ru1 C4 C5 91.3(4) . . . . ? C11 Ru1 C4 C5 -20.4(19) . . . . ? C6 Ru1 C4 C5 -153.6(4) . . . . ? C1 Ru1 C4 C3 79.9(6) . . . . ? C2 Ru1 C4 C3 38.0(5) . . . . ? C5 Ru1 C4 C3 116.5(7) . . . . ? C8 Ru1 C4 C3 -112.7(5) . . . . ? C10 Ru1 C4 C3 170.5(5) . . . . ? C7 Ru1 C4 C3 -73.7(6) . . . . ? C9 Ru1 C4 C3 -152.3(5) . . . . ? C11 Ru1 C4 C3 96.1(19) . . . . ? C6 Ru1 C4 C3 -37.1(8) . . . . ? C2 C1 C5 C4 1.5(8) . . . . ? Ru1 C1 C5 C4 -61.5(5) . . . . ? C2 C1 C5 Ru1 63.0(5) . . . . ? C3 C4 C5 C1 -1.1(8) . . . . ? Ru1 C4 C5 C1 61.4(5) . . . . ? C3 C4 C5 Ru1 -62.5(5) . . . . ? C3 Ru1 C5 C1 -79.8(6) . . . . ? C2 Ru1 C5 C1 -37.0(5) . . . . ? C4 Ru1 C5 C1 -117.9(7) . . . . ? C8 Ru1 C5 C1 173.5(4) . . . . ? C10 Ru1 C5 C1 95.8(5) . . . . ? C7 Ru1 C5 C1 -142.8(7) . . . . ? C9 Ru1 C5 C1 136.2(5) . . . . ? C11 Ru1 C5 C1 57.2(5) . . . . ? C6 Ru1 C5 C1 12.2(11) . . . . ? C1 Ru1 C5 C4 117.9(7) . . . . ? C3 Ru1 C5 C4 38.1(5) . . . . ? C2 Ru1 C5 C4 80.9(5) . . . . ? C8 Ru1 C5 C4 -68.5(5) . . . . ? C10 Ru1 C5 C4 -146.3(4) . . . . ? C7 Ru1 C5 C4 -24.8(9) . . . . ? C9 Ru1 C5 C4 -105.9(5) . . . . ? C11 Ru1 C5 C4 175.2(4) . . . . ? C6 Ru1 C5 C4 130.1(8) . . . . ? C13 N1 C6 C7 8.1(6) . . . . ? C12 N1 C6 C7 162.7(5) . . . . ? C13 N1 C6 C11 -166.3(4) . . . . ? C12 N1 C6 C11 -11.7(6) . . . . ? C13 N1 C6 Ru1 -80.2(6) . . . . ? C12 N1 C6 Ru1 74.4(6) . . . . ? C1 Ru1 C6 N1 -42.0(7) . . . . ? C3 Ru1 C6 N1 32.3(7) . . . . ? C2 Ru1 C6 N1 -7.0(7) . . . . ? C4 Ru1 C6 N1 56.7(8) . . . . ? C5 Ru1 C6 N1 -51.1(11) . . . . ? C8 Ru1 C6 N1 144.5(6) . . . . ? C10 Ru1 C6 N1 -141.9(6) . . . . ? C7 Ru1 C6 N1 114.3(6) . . . . ? C9 Ru1 C6 N1 -179.1(6) . . . . ? C11 Ru1 C6 N1 -110.8(7) . . . . ? C1 Ru1 C6 C7 -156.3(4) . . . . ? C3 Ru1 C6 C7 -82.0(5) . . . . ? C2 Ru1 C6 C7 -121.2(4) . . . . ? C4 Ru1 C6 C7 -57.5(5) . . . . ? C5 Ru1 C6 C7 -165.4(8) . . . . ? C8 Ru1 C6 C7 30.2(3) . . . . ? C10 Ru1 C6 C7 103.8(4) . . . . ? C9 Ru1 C6 C7 66.6(3) . . . . ? C11 Ru1 C6 C7 134.9(4) . . . . ? C1 Ru1 C6 C11 68.8(4) . . . . ? C3 Ru1 C6 C11 143.1(5) . . . . ? C2 Ru1 C6 C11 103.9(4) . . . . ? C4 Ru1 C6 C11 167.6(5) . . . . ? C5 Ru1 C6 C11 59.7(9) . . . . ? C8 Ru1 C6 C11 -104.7(3) . . . . ? C10 Ru1 C6 C11 -31.1(3) . . . . ? C7 Ru1 C6 C11 -134.9(4) . . . . ? C9 Ru1 C6 C11 -68.3(3) . . . . ? N1 C6 C7 C8 175.0(4) . . . . ? C11 C6 C7 C8 -10.4(6) . . . . ? Ru1 C6 C7 C8 -57.2(4) . . . . ? N1 C6 C7 Ru1 -127.8(4) . . . . ? C11 C6 C7 Ru1 46.8(4) . . . . ? C1 Ru1 C7 C8 -175.3(6) . . . . ? C3 Ru1 C7 C8 -116.6(5) . . . . ? C2 Ru1 C7 C8 -155.0(4) . . . . ? C4 Ru1 C7 C8 -78.9(4) . . . . ? C5 Ru1 C7 C8 -61.1(8) . . . . ? C10 Ru1 C7 C8 65.7(4) . . . . ? C9 Ru1 C7 C8 28.4(3) . . . . ? C11 Ru1 C7 C8 103.1(4) . . . . ? C6 Ru1 C7 C8 130.6(5) . . . . ? C1 Ru1 C7 C6 54.0(7) . . . . ? C3 Ru1 C7 C6 112.7(5) . . . . ? C2 Ru1 C7 C6 74.4(4) . . . . ? C4 Ru1 C7 C6 150.5(3) . . . . ? C5 Ru1 C7 C6 168.3(6) . . . . ? C8 Ru1 C7 C6 -130.6(5) . . . . ? C10 Ru1 C7 C6 -64.9(3) . . . . ? C9 Ru1 C7 C6 -102.2(3) . . . . ? C11 Ru1 C7 C6 -27.5(3) . . . . ? C6 C7 C8 C9 4.7(8) . . . . ? Ru1 C7 C8 C9 -55.5(5) . . . . ? C6 C7 C8 Ru1 60.2(4) . . . . ? C1 Ru1 C8 C9 -54.7(12) . . . . ? C3 Ru1 C8 C9 -147.9(4) . . . . ? C2 Ru1 C8 C9 -176.5(5) . . . . ? C4 Ru1 C8 C9 -107.6(4) . . . . ? C5 Ru1 C8 C9 -70.7(5) . . . . ? C10 Ru1 C8 C9 30.2(3) . . . . ? C7 Ru1 C8 C9 132.9(5) . . . . ? C11 Ru1 C8 C9 67.4(3) . . . . ? C6 Ru1 C8 C9 103.5(4) . . . . ? C1 Ru1 C8 C7 172.4(10) . . . . ? C3 Ru1 C8 C7 79.2(5) . . . . ? C2 Ru1 C8 C7 50.6(7) . . . . ? C4 Ru1 C8 C7 119.5(4) . . . . ? C5 Ru1 C8 C7 156.4(4) . . . . ? C10 Ru1 C8 C7 -102.7(4) . . . . ? C9 Ru1 C8 C7 -132.9(5) . . . . ? C11 Ru1 C8 C7 -65.5(3) . . . . ? C6 Ru1 C8 C7 -29.4(3) . . . . ? C7 C8 C9 C10 0.7(8) . . . . ? Ru1 C8 C9 C10 -54.6(4) . . . . ? C7 C8 C9 Ru1 55.3(5) . . . . ? C1 Ru1 C9 C8 164.0(4) . . . . ? C3 Ru1 C9 C8 57.4(6) . . . . ? C2 Ru1 C9 C8 169.7(17) . . . . ? C4 Ru1 C9 C8 88.6(4) . . . . ? C5 Ru1 C9 C8 129.2(4) . . . . ? C10 Ru1 C9 C8 -130.5(4) . . . . ? C7 Ru1 C9 C8 -28.7(3) . . . . ? C11 Ru1 C9 C8 -101.6(4) . . . . ? C6 Ru1 C9 C8 -64.7(3) . . . . ? C1 Ru1 C9 C10 -65.5(5) . . . . ? C3 Ru1 C9 C10 -172.1(5) . . . . ? C2 Ru1 C9 C10 -59.8(18) . . . . ? C4 Ru1 C9 C10 -140.9(4) . . . . ? C5 Ru1 C9 C10 -100.3(4) . . . . ? C8 Ru1 C9 C10 130.5(4) . . . . ? C7 Ru1 C9 C10 101.8(4) . . . . ? C11 Ru1 C9 C10 28.9(3) . . . . ? C6 Ru1 C9 C10 65.8(3) . . . . ? C8 C9 C10 C11 0.1(7) . . . . ? Ru1 C9 C10 C11 -54.3(5) . . . . ? C8 C9 C10 Ru1 54.4(4) . . . . ? C1 Ru1 C10 C9 135.2(4) . . . . ? C3 Ru1 C10 C9 135(4) . . . . ? C2 Ru1 C10 C9 168.2(4) . . . . ? C4 Ru1 C10 C9 63.5(6) . . . . ? C5 Ru1 C10 C9 95.6(4) . . . . ? C8 Ru1 C10 C9 -29.8(3) . . . . ? C7 Ru1 C10 C9 -66.7(3) . . . . ? C11 Ru1 C10 C9 -132.8(5) . . . . ? C6 Ru1 C10 C9 -102.3(4) . . . . ? C1 Ru1 C10 C11 -92.0(4) . . . . ? C3 Ru1 C10 C11 -92(4) . . . . ? C2 Ru1 C10 C11 -59.0(5) . . . . ? C4 Ru1 C10 C11 -163.8(4) . . . . ? C5 Ru1 C10 C11 -131.6(4) . . . . ? C8 Ru1 C10 C11 103.0(4) . . . . ? C7 Ru1 C10 C11 66.1(3) . . . . ? C9 Ru1 C10 C11 132.8(5) . . . . ? C6 Ru1 C10 C11 30.5(3) . . . . ? C9 C10 C11 C6 -6.1(8) . . . . ? Ru1 C10 C11 C6 -60.5(4) . . . . ? C9 C10 C11 Ru1 54.3(5) . . . . ? N1 C6 C11 C10 -174.3(4) . . . . ? C7 C6 C11 C10 11.0(6) . . . . ? Ru1 C6 C11 C10 57.8(4) . . . . ? N1 C6 C11 Ru1 128.0(4) . . . . ? C7 C6 C11 Ru1 -46.8(3) . . . . ? C1 Ru1 C11 C10 102.2(4) . . . . ? C3 Ru1 C11 C10 170.0(5) . . . . ? C2 Ru1 C11 C10 141.3(4) . . . . ? C4 Ru1 C11 C10 87.2(17) . . . . ? C5 Ru1 C11 C10 70.4(5) . . . . ? C8 Ru1 C11 C10 -65.4(4) . . . . ? C7 Ru1 C11 C10 -102.1(4) . . . . ? C9 Ru1 C11 C10 -28.7(4) . . . . ? C6 Ru1 C11 C10 -129.1(5) . . . . ? C1 Ru1 C11 C6 -128.7(4) . . . . ? C3 Ru1 C11 C6 -60.9(5) . . . . ? C2 Ru1 C11 C6 -89.5(4) . . . . ? C4 Ru1 C11 C6 -143.7(16) . . . . ? C5 Ru1 C11 C6 -160.5(3) . . . . ? C8 Ru1 C11 C6 63.8(3) . . . . ? C10 Ru1 C11 C6 129.1(5) . . . . ? C7 Ru1 C11 C6 27.0(3) . . . . ? C9 Ru1 C11 C6 100.4(3) . . . . ? C15 Ru2 C14 C18 -117.6(8) . . . . ? C16 Ru2 C14 C18 -80.1(8) . . . . ? C17 Ru2 C14 C18 -38.0(7) . . . . ? C21 Ru2 C14 C18 125.5(6) . . . . ? C20 Ru2 C14 C18 164.8(6) . . . . ? C23 Ru2 C14 C18 48.7(8) . . . . ? C22 Ru2 C14 C18 86.1(6) . . . . ? C24 Ru2 C14 C18 -61(4) . . . . ? C19 Ru2 C14 C18 -160.1(6) . . . . ? C16 Ru2 C14 C15 37.6(7) . . . . ? C17 Ru2 C14 C15 79.6(7) . . . . ? C18 Ru2 C14 C15 117.6(8) . . . . ? C21 Ru2 C14 C15 -116.9(7) . . . . ? C20 Ru2 C14 C15 -77.6(7) . . . . ? C23 Ru2 C14 C15 166.3(7) . . . . ? C22 Ru2 C14 C15 -156.2(6) . . . . ? C24 Ru2 C14 C15 56(4) . . . . ? C19 Ru2 C14 C15 -42.5(8) . . . . ? C18 C14 C15 C16 0.5(9) . . . . ? Ru2 C14 C15 C16 -63.7(6) . . . . ? C18 C14 C15 Ru2 64.1(6) . . . . ? C14 Ru2 C15 C16 116.0(9) . . . . ? C17 Ru2 C15 C16 37.3(6) . . . . ? C18 Ru2 C15 C16 79.3(7) . . . . ? C21 Ru2 C15 C16 -164.4(6) . . . . ? C20 Ru2 C15 C16 -126.6(7) . . . . ? C23 Ru2 C15 C16 4(3) . . . . ? C22 Ru2 C15 C16 161.2(7) . . . . ? C24 Ru2 C15 C16 -53.9(8) . . . . ? C19 Ru2 C15 C16 -88.9(7) . . . . ? C16 Ru2 C15 C14 -116.0(9) . . . . ? C17 Ru2 C15 C14 -78.7(7) . . . . ? C18 Ru2 C15 C14 -36.8(6) . . . . ? C21 Ru2 C15 C14 79.6(7) . . . . ? C20 Ru2 C15 C14 117.4(7) . . . . ? C23 Ru2 C15 C14 -112(3) . . . . ? C22 Ru2 C15 C14 45.2(9) . . . . ? C24 Ru2 C15 C14 -170.0(6) . . . . ? C19 Ru2 C15 C14 155.1(6) . . . . ? C14 C15 C16 C17 -0.4(8) . . . . ? Ru2 C15 C16 C17 -63.6(5) . . . . ? C14 C15 C16 Ru2 63.1(6) . . . . ? C14 Ru2 C16 C15 -38.1(7) . . . . ? C17 Ru2 C16 C15 -117.0(8) . . . . ? C18 Ru2 C16 C15 -79.9(7) . . . . ? C21 Ru2 C16 C15 32.2(10) . . . . ? C20 Ru2 C16 C15 68.9(7) . . . . ? C23 Ru2 C16 C15 -179.2(7) . . . . ? C22 Ru2 C16 C15 -130.0(19) . . . . ? C24 Ru2 C16 C15 144.7(7) . . . . ? C19 Ru2 C16 C15 105.6(7) . . . . ? C14 Ru2 C16 C17 78.9(7) . . . . ? C15 Ru2 C16 C17 117.0(8) . . . . ? C18 Ru2 C16 C17 37.1(7) . . . . ? C21 Ru2 C16 C17 149.2(7) . . . . ? C20 Ru2 C16 C17 -174.1(6) . . . . ? C23 Ru2 C16 C17 -62.2(7) . . . . ? C22 Ru2 C16 C17 -13(2) . . . . ? C24 Ru2 C16 C17 -98.3(6) . . . . ? C19 Ru2 C16 C17 -137.4(6) . . . . ? C15 C16 C17 C18 0.2(8) . . . . ? Ru2 C16 C17 C18 -62.8(6) . . . . ? C15 C16 C17 Ru2 63.0(5) . . . . ? C14 Ru2 C17 C16 -79.6(8) . . . . ? C15 Ru2 C17 C16 -37.2(7) . . . . ? C18 Ru2 C17 C16 -117.4(9) . . . . ? C21 Ru2 C17 C16 -136.3(11) . . . . ? C20 Ru2 C17 C16 14.4(14) . . . . ? C23 Ru2 C17 C16 137.9(7) . . . . ? C22 Ru2 C17 C16 176.4(7) . . . . ? C24 Ru2 C17 C16 97.0(7) . . . . ? C19 Ru2 C17 C16 59.8(7) . . . . ? C14 Ru2 C17 C18 37.8(7) . . . . ? C15 Ru2 C17 C18 80.2(8) . . . . ? C16 Ru2 C17 C18 117.4(9) . . . . ? C21 Ru2 C17 C18 -18.9(14) . . . . ? C20 Ru2 C17 C18 131.8(10) . . . . ? C23 Ru2 C17 C18 -104.7(6) . . . . ? C22 Ru2 C17 C18 -66.2(7) . . . . ? C24 Ru2 C17 C18 -145.6(6) . . . . ? C19 Ru2 C17 C18 177.2(6) . . . . ? C15 C14 C18 C17 -0.3(10) . . . . ? Ru2 C14 C18 C17 63.0(5) . . . . ? C15 C14 C18 Ru2 -63.3(6) . . . . ? C16 C17 C18 C14 0.0(9) . . . . ? Ru2 C17 C18 C14 -62.2(6) . . . . ? C16 C17 C18 Ru2 62.3(5) . . . . ? C15 Ru2 C18 C14 37.2(7) . . . . ? C16 Ru2 C18 C14 78.8(8) . . . . ? C17 Ru2 C18 C14 115.8(9) . . . . ? C21 Ru2 C18 C14 -71.6(7) . . . . ? C20 Ru2 C18 C14 -30.3(10) . . . . ? C23 Ru2 C18 C14 -151.8(6) . . . . ? C22 Ru2 C18 C14 -111.1(7) . . . . ? C24 Ru2 C18 C14 169.2(6) . . . . ? C19 Ru2 C18 C14 105(2) . . . . ? C14 Ru2 C18 C17 -115.8(9) . . . . ? C15 Ru2 C18 C17 -78.6(7) . . . . ? C16 Ru2 C18 C17 -37.0(7) . . . . ? C21 Ru2 C18 C17 172.6(6) . . . . ? C20 Ru2 C18 C17 -146.1(7) . . . . ? C23 Ru2 C18 C17 92.5(6) . . . . ? C22 Ru2 C18 C17 133.1(6) . . . . ? C24 Ru2 C18 C17 53.5(7) . . . . ? C19 Ru2 C18 C17 -10(2) . . . . ? C26 N2 C19 C20 166.8(5) . . . . ? C25 N2 C19 C20 10.5(7) . . . . ? C26 N2 C19 C24 -8.8(7) . . . . ? C25 N2 C19 C24 -165.1(5) . . . . ? C26 N2 C19 Ru2 79.0(6) . . . . ? C25 N2 C19 Ru2 -77.3(6) . . . . ? C14 Ru2 C19 N2 54.8(7) . . . . ? C15 Ru2 C19 N2 28.6(7) . . . . ? C16 Ru2 C19 N2 -9.9(8) . . . . ? C17 Ru2 C19 N2 -42.6(7) . . . . ? C18 Ru2 C19 N2 -34.3(19) . . . . ? C21 Ru2 C19 N2 143.0(6) . . . . ? C20 Ru2 C19 N2 113.3(6) . . . . ? C23 Ru2 C19 N2 -142.3(6) . . . . ? C22 Ru2 C19 N2 -179.8(5) . . . . ? C24 Ru2 C19 N2 -111.9(6) . . . . ? C14 Ru2 C19 C20 -58.4(6) . . . . ? C15 Ru2 C19 C20 -84.6(6) . . . . ? C16 Ru2 C19 C20 -123.1(6) . . . . ? C17 Ru2 C19 C20 -155.8(5) . . . . ? C18 Ru2 C19 C20 -147.5(17) . . . . ? C21 Ru2 C19 C20 29.8(3) . . . . ? C23 Ru2 C19 C20 104.4(4) . . . . ? C22 Ru2 C19 C20 67.0(4) . . . . ? C24 Ru2 C19 C20 134.8(4) . . . . ? C14 Ru2 C19 C24 166.8(5) . . . . ? C15 Ru2 C19 C24 140.6(6) . . . . ? C16 Ru2 C19 C24 102.0(6) . . . . ? C17 Ru2 C19 C24 69.4(5) . . . . ? C18 Ru2 C19 C24 77.7(18) . . . . ? C21 Ru2 C19 C24 -105.0(4) . . . . ? C20 Ru2 C19 C24 -134.8(4) . . . . ? C23 Ru2 C19 C24 -30.4(3) . . . . ? C22 Ru2 C19 C24 -67.9(3) . . . . ? N2 C19 C20 C21 174.5(5) . . . . ? C24 C19 C20 C21 -9.7(7) . . . . ? Ru2 C19 C20 C21 -56.8(5) . . . . ? N2 C19 C20 Ru2 -128.7(4) . . . . ? C24 C19 C20 Ru2 47.1(4) . . . . ? C14 Ru2 C20 C21 -82.3(6) . . . . ? C15 Ru2 C20 C21 -119.7(6) . . . . ? C16 Ru2 C20 C21 -154.7(5) . . . . ? C17 Ru2 C20 C21 -165.0(8) . . . . ? C18 Ru2 C20 C21 -62.3(7) . . . . ? C23 Ru2 C20 C21 66.7(4) . . . . ? C22 Ru2 C20 C21 29.5(4) . . . . ? C24 Ru2 C20 C21 104.0(4) . . . . ? C19 Ru2 C20 C21 131.5(5) . . . . ? C14 Ru2 C20 C19 146.2(5) . . . . ? C15 Ru2 C20 C19 108.8(6) . . . . ? C16 Ru2 C20 C19 73.8(5) . . . . ? C17 Ru2 C20 C19 63.5(10) . . . . ? C18 Ru2 C20 C19 166.2(5) . . . . ? C21 Ru2 C20 C19 -131.5(5) . . . . ? C23 Ru2 C20 C19 -64.8(3) . . . . ? C22 Ru2 C20 C19 -102.0(4) . . . . ? C24 Ru2 C20 C19 -27.5(3) . . . . ? C19 C20 C21 C22 4.2(9) . . . . ? Ru2 C20 C21 C22 -55.7(5) . . . . ? C19 C20 C21 Ru2 59.9(5) . . . . ? C14 Ru2 C21 C20 114.2(6) . . . . ? C15 Ru2 C21 C20 75.9(6) . . . . ? C16 Ru2 C21 C20 54.5(7) . . . . ? C17 Ru2 C21 C20 164.1(9) . . . . ? C18 Ru2 C21 C20 150.4(5) . . . . ? C23 Ru2 C21 C20 -102.2(4) . . . . ? C22 Ru2 C21 C20 -131.5(5) . . . . ? C24 Ru2 C21 C20 -64.9(4) . . . . ? C19 Ru2 C21 C20 -28.9(3) . . . . ? C14 Ru2 C21 C22 -114.3(6) . . . . ? C15 Ru2 C21 C22 -152.5(6) . . . . ? C16 Ru2 C21 C22 -174.0(5) . . . . ? C17 Ru2 C21 C22 -64.3(10) . . . . ? C18 Ru2 C21 C22 -78.0(5) . . . . ? C20 Ru2 C21 C22 131.5(5) . . . . ? C23 Ru2 C21 C22 29.3(3) . . . . ? C24 Ru2 C21 C22 66.7(4) . . . . ? C19 Ru2 C21 C22 102.7(4) . . . . ? C20 C21 C22 C23 1.8(8) . . . . ? Ru2 C21 C22 C23 -53.8(4) . . . . ? C20 C21 C22 Ru2 55.6(5) . . . . ? C14 Ru2 C22 C21 82.2(6) . . . . ? C15 Ru2 C22 C21 53.2(7) . . . . ? C16 Ru2 C22 C21 167.3(15) . . . . ? C17 Ru2 C22 C21 157.0(5) . . . . ? C18 Ru2 C22 C21 121.4(5) . . . . ? C20 Ru2 C22 C21 -29.5(4) . . . . ? C23 Ru2 C22 C21 -132.1(5) . . . . ? C24 Ru2 C22 C21 -102.4(4) . . . . ? C19 Ru2 C22 C21 -65.6(3) . . . . ? C14 Ru2 C22 C23 -145.7(5) . . . . ? C15 Ru2 C22 C23 -174.8(6) . . . . ? C16 Ru2 C22 C23 -60.6(16) . . . . ? C17 Ru2 C22 C23 -70.9(5) . . . . ? C18 Ru2 C22 C23 -106.5(5) . . . . ? C21 Ru2 C22 C23 132.1(5) . . . . ? C20 Ru2 C22 C23 102.5(4) . . . . ? C24 Ru2 C22 C23 29.6(3) . . . . ? C19 Ru2 C22 C23 66.4(3) . . . . ? C21 C22 C23 C24 -1.9(8) . . . . ? Ru2 C22 C23 C24 -55.3(5) . . . . ? C21 C22 C23 Ru2 53.4(5) . . . . ? C14 Ru2 C23 C22 60.7(6) . . . . ? C15 Ru2 C23 C22 162(3) . . . . ? C16 Ru2 C23 C22 165.0(5) . . . . ? C17 Ru2 C23 C22 130.4(5) . . . . ? C18 Ru2 C23 C22 90.5(5) . . . . ? C21 Ru2 C23 C22 -29.2(3) . . . . ? C20 Ru2 C23 C22 -66.3(3) . . . . ? C24 Ru2 C23 C22 -131.6(5) . . . . ? C19 Ru2 C23 C22 -101.9(3) . . . . ? C14 Ru2 C23 C24 -167.7(5) . . . . ? C15 Ru2 C23 C24 -67(3) . . . . ? C16 Ru2 C23 C24 -63.4(6) . . . . ? C17 Ru2 C23 C24 -98.0(6) . . . . ? C18 Ru2 C23 C24 -137.9(5) . . . . ? C21 Ru2 C23 C24 102.4(4) . . . . ? C20 Ru2 C23 C24 65.3(3) . . . . ? C22 Ru2 C23 C24 131.6(5) . . . . ? C19 Ru2 C23 C24 29.7(3) . . . . ? C22 C23 C24 C19 -3.9(8) . . . . ? Ru2 C23 C24 C19 -58.8(5) . . . . ? C22 C23 C24 Ru2 54.9(5) . . . . ? N2 C19 C24 C23 -174.7(5) . . . . ? C20 C19 C24 C23 9.4(7) . . . . ? Ru2 C19 C24 C23 56.1(5) . . . . ? N2 C19 C24 Ru2 129.1(4) . . . . ? C20 C19 C24 Ru2 -46.7(4) . . . . ? C14 Ru2 C24 C23 120(4) . . . . ? C15 Ru2 C24 C23 168.5(5) . . . . ? C16 Ru2 C24 C23 137.5(6) . . . . ? C17 Ru2 C24 C23 98.2(6) . . . . ? C18 Ru2 C24 C23 67.1(5) . . . . ? C21 Ru2 C24 C23 -66.6(4) . . . . ? C20 Ru2 C24 C23 -103.3(4) . . . . ? C22 Ru2 C24 C23 -29.5(3) . . . . ? C19 Ru2 C24 C23 -130.5(5) . . . . ? C14 Ru2 C24 C19 -109(4) . . . . ? C15 Ru2 C24 C19 -61.0(5) . . . . ? C16 Ru2 C24 C19 -92.0(6) . . . . ? C17 Ru2 C24 C19 -131.3(5) . . . . ? C18 Ru2 C24 C19 -162.4(4) . . . . ? C21 Ru2 C24 C19 63.9(3) . . . . ? C20 Ru2 C24 C19 27.1(3) . . . . ? C23 Ru2 C24 C19 130.5(5) . . . . ? C22 Ru2 C24 C19 101.0(3) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 30.05 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.709 _refine_diff_density_min -1.005 _refine_diff_density_rms 0.121 #===END data_11 _database_code_CSD 205218 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '(RuCp(nue3-dapy))2(PF6)2, compound (11)' _chemical_melting_point ? _chemical_formula_moiety 'C20 H20 N4 Ru2 2+, 2(F6 P 1-)' _chemical_formula_sum 'C20 H20 F12 N4 P2 Ru2' _chemical_formula_weight 808.48 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' F F 0.0171 0.0103 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.1661(11) _cell_length_b 10.2238(12) _cell_length_c 15.3541(19) _cell_angle_alpha 88.201(3) _cell_angle_beta 84.110(3) _cell_angle_gamma 64.720(3) _cell_volume 1294.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 943 _cell_measurement_theta_min 2.6 _cell_measurement_theta_max 30.0 _exptl_crystal_description prism _exptl_crystal_colour darkgreen _exptl_crystal_size_max 0.72 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.075 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 788 _exptl_absorpt_coefficient_mu 1.397 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_T_max 1.00 _exptl_special_details ; Crystallized from acetone / diethylether by vapor diffusion of diethylether Bruker AXS SMART platform 3-circle diffractometer with CCD area detector, sealed X-ray tube, graphite monochromator, Bruker AXS Kryoflex cooling unit. A hemisphere of the reciprocal space up to theta(max) = 30 deg was measured by omega scan frames with delta(omega) = 0.30 deg and 10 sec per frame, 606+606+230 frames recorded using program SMART (Bruker). Frame data evaluation (data integration) with program SAINT (Bruker); Lattice parameters by least-squares refinement of the geometric parameters of the strongest reflections with program SAINT (Bruker). Correction for absorption, crystal decay (insignificant) and effects of the CCD detector by multi-scan method from equivalents using program SADABS (G.M. Sheldrick, Univ. of Goettingen, Germany). Data reduction with program XPREP (BRUKER). ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER SMART 3-circle with CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_reflns_number 9552 _diffrn_reflns_av_R_equivalents 0.0110 _diffrn_reflns_av_sigmaI/netI 0.0202 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 30.02 _reflns_number_total 6540 _reflns_number_gt 5931 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT, SADABS, XPREP' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; 1) 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. 2) N-bound hydrogen atoms H(2N) and H(4N) refined in x,y,z using a SADI (same N-H daistance) restraint. All other hydrogen atoms refined with the rinding model. ; _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^)+(0.0257P)^2^+0.8465P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0021(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6540 _refine_ls_number_parameters 370 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0241 _refine_ls_R_factor_gt 0.0210 _refine_ls_wR_factor_ref 0.0521 _refine_ls_wR_factor_gt 0.0508 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.408885(16) 0.166245(15) 0.277498(9) 0.01571(4) Uani 1 1 d . . . Ru2 Ru 0.381848(16) 0.426191(15) 0.228754(9) 0.01607(4) Uani 1 1 d . . . N1 N 0.64933(18) 0.10550(17) 0.30528(10) 0.0192(3) Uani 1 1 d . . . N2 N 0.45041(18) 0.31844(17) 0.34384(10) 0.0172(3) Uani 1 1 d D . . H2N H 0.397(3) 0.358(2) 0.3884(13) 0.022(6) Uiso 1 1 d D . . N3 N 0.62571(18) 0.33859(17) 0.17869(10) 0.0189(3) Uani 1 1 d . . . N4 N 0.46509(19) 0.23487(18) 0.15562(10) 0.0197(3) Uani 1 1 d D . . H4N H 0.424(3) 0.220(3) 0.1154(14) 0.023(6) Uiso 1 1 d D . . C1 C 0.3409(3) 0.0374(2) 0.37349(15) 0.0307(5) Uani 1 1 d . . . H1 H 0.3942 0.0036 0.4250 0.037 Uiso 1 1 calc R . . C2 C 0.2033(2) 0.1707(2) 0.36477(14) 0.0272(4) Uani 1 1 d . . . H2 H 0.1493 0.2423 0.4093 0.033 Uiso 1 1 calc R . . C3 C 0.1605(2) 0.1780(2) 0.27780(14) 0.0262(4) Uani 1 1 d . . . H3 H 0.0727 0.2552 0.2541 0.031 Uiso 1 1 calc R . . C4 C 0.2723(3) 0.0496(3) 0.23255(14) 0.0294(4) Uani 1 1 d . . . H4 H 0.2706 0.0238 0.1705 0.035 Uiso 1 1 calc R . . C5 C 0.3844(2) -0.0367(2) 0.29069(17) 0.0326(5) Uani 1 1 d . . . H5 H 0.4731 -0.1355 0.2777 0.039 Uiso 1 1 calc R . . C6 C 0.3112(2) 0.6339(2) 0.16047(16) 0.0359(5) Uani 1 1 d . . . H6 H 0.3820 0.6540 0.1183 0.043 Uiso 1 1 calc R . . C7 C 0.2004(2) 0.5784(2) 0.14245(15) 0.0314(5) Uani 1 1 d . . . H7 H 0.1819 0.5547 0.0830 0.038 Uiso 1 1 calc R . . C8 C 0.1176(2) 0.5639(2) 0.22330(14) 0.0269(4) Uani 1 1 d . . . H8 H 0.0365 0.5288 0.2302 0.032 Uiso 1 1 calc R . . C9 C 0.1774(2) 0.6111(2) 0.29149(14) 0.0292(4) Uani 1 1 d . . . H9 H 0.1428 0.6134 0.3521 0.035 Uiso 1 1 calc R . . C10 C 0.2988(3) 0.6547(2) 0.25361(17) 0.0336(5) Uani 1 1 d . . . H10 H 0.3594 0.6906 0.2842 0.040 Uiso 1 1 calc R . . C11 C 0.6122(2) 0.2210(2) 0.35594(12) 0.0191(3) Uani 1 1 d . . . C12 C 0.7158(2) 0.2327(2) 0.41214(13) 0.0219(4) Uani 1 1 d . . . H12 H 0.6848 0.3148 0.4492 0.026 Uiso 1 1 calc R . . C13 C 0.8680(2) 0.1163(2) 0.41066(14) 0.0282(4) Uani 1 1 d . . . H13 H 0.9443 0.1179 0.4476 0.034 Uiso 1 1 calc R . . C14 C 0.9092(2) -0.0021(2) 0.35557(15) 0.0294(4) Uani 1 1 d . . . H14 H 1.0145 -0.0796 0.3536 0.035 Uiso 1 1 calc R . . C15 C 0.7960(2) -0.0072(2) 0.30327(14) 0.0234(4) Uani 1 1 d . . . H15 H 0.8221 -0.0891 0.2668 0.028 Uiso 1 1 calc R . . C16 C 0.6178(2) 0.2356(2) 0.12936(12) 0.0200(3) Uani 1 1 d . . . C17 C 0.7368(2) 0.1588(2) 0.06356(13) 0.0251(4) Uani 1 1 d . . . H17 H 0.7278 0.0879 0.0287 0.030 Uiso 1 1 calc R . . C18 C 0.8705(2) 0.1915(2) 0.05151(14) 0.0283(4) Uani 1 1 d . . . H18 H 0.9556 0.1420 0.0072 0.034 Uiso 1 1 calc R . . C19 C 0.8806(2) 0.2957(2) 0.10361(14) 0.0269(4) Uani 1 1 d . . . H19 H 0.9729 0.3162 0.0956 0.032 Uiso 1 1 calc R . . C20 C 0.7548(2) 0.3697(2) 0.16742(13) 0.0224(4) Uani 1 1 d . . . H20 H 0.7599 0.4418 0.2029 0.027 Uiso 1 1 calc R . . P1 P 0.25563(6) 0.38457(5) 0.58613(3) 0.02023(10) Uani 1 1 d . . . F1 F 0.25811(15) 0.48306(13) 0.50154(8) 0.0295(3) Uani 1 1 d . . . F2 F 0.25302(18) 0.28748(15) 0.66896(8) 0.0377(3) Uani 1 1 d . . . F3 F 0.10894(16) 0.36281(16) 0.55206(9) 0.0373(3) Uani 1 1 d . . . F4 F 0.40308(18) 0.40744(18) 0.61879(10) 0.0456(4) Uani 1 1 d . . . F5 F 0.38192(15) 0.24323(13) 0.53074(9) 0.0339(3) Uani 1 1 d . . . F6 F 0.12984(18) 0.52752(15) 0.63928(9) 0.0388(3) Uani 1 1 d . . . P2 P 0.29950(7) 0.24690(6) -0.06959(3) 0.02602(11) Uani 1 1 d . . . F7 F 0.25354(15) 0.19637(16) 0.02680(8) 0.0356(3) Uani 1 1 d . . . F8 F 0.3481(2) 0.29644(16) -0.16332(9) 0.0507(4) Uani 1 1 d . . . F9 F 0.37694(19) 0.3390(2) -0.02470(9) 0.0466(4) Uani 1 1 d . . . F10 F 0.2204(3) 0.1571(2) -0.11245(13) 0.0822(8) Uani 1 1 d . . . F11 F 0.4694(2) 0.11034(19) -0.07362(12) 0.0767(7) Uani 1 1 d . . . F12 F 0.13042(18) 0.38507(17) -0.06255(14) 0.0588(5) 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 0.01548(7) 0.01485(7) 0.01688(7) -0.00079(5) -0.00070(5) -0.00667(5) Ru2 0.01541(7) 0.01491(7) 0.01637(7) 0.00122(5) -0.00045(5) -0.00532(5) N1 0.0174(7) 0.0183(7) 0.0203(7) 0.0023(6) -0.0012(6) -0.0063(6) N2 0.0197(7) 0.0159(7) 0.0159(7) -0.0009(6) 0.0001(6) -0.0079(6) N3 0.0178(7) 0.0185(7) 0.0185(7) 0.0022(6) -0.0004(6) -0.0062(6) N4 0.0199(7) 0.0219(8) 0.0171(7) -0.0019(6) -0.0011(6) -0.0088(6) C1 0.0302(10) 0.0357(11) 0.0344(11) 0.0149(9) -0.0088(9) -0.0216(9) C2 0.0235(9) 0.0347(11) 0.0278(10) -0.0069(9) 0.0061(8) -0.0180(8) C3 0.0210(8) 0.0266(10) 0.0347(11) 0.0028(9) -0.0054(8) -0.0132(7) C4 0.0310(10) 0.0379(12) 0.0300(10) -0.0090(9) 0.0033(8) -0.0256(9) C5 0.0235(9) 0.0184(9) 0.0587(15) -0.0020(10) 0.0023(9) -0.0127(7) C6 0.0228(9) 0.0285(10) 0.0464(13) 0.0215(10) 0.0020(9) -0.0041(8) C7 0.0257(9) 0.0303(11) 0.0274(10) 0.0075(9) -0.0063(8) -0.0013(8) C8 0.0174(8) 0.0229(9) 0.0364(11) 0.0059(9) -0.0013(8) -0.0054(7) C9 0.0268(9) 0.0201(9) 0.0274(10) 0.0002(8) 0.0028(8) 0.0016(7) C10 0.0303(10) 0.0145(8) 0.0562(15) 0.0040(9) -0.0139(10) -0.0078(8) C11 0.0222(8) 0.0193(8) 0.0196(8) 0.0070(7) -0.0049(7) -0.0123(7) C12 0.0269(9) 0.0216(9) 0.0218(9) 0.0014(8) -0.0046(7) -0.0142(7) C13 0.0244(9) 0.0316(11) 0.0339(11) 0.0081(9) -0.0100(8) -0.0160(8) C14 0.0191(8) 0.0267(10) 0.0403(12) 0.0065(9) -0.0064(8) -0.0075(7) C15 0.0210(8) 0.0163(8) 0.0297(10) -0.0005(8) 0.0011(7) -0.0056(7) C16 0.0199(8) 0.0182(8) 0.0198(8) 0.0020(7) 0.0002(7) -0.0066(6) C17 0.0263(9) 0.0225(9) 0.0218(9) -0.0004(8) 0.0029(7) -0.0070(7) C18 0.0229(9) 0.0264(10) 0.0277(10) 0.0028(8) 0.0059(7) -0.0051(7) C19 0.0192(8) 0.0268(10) 0.0325(10) 0.0062(9) 0.0010(7) -0.0089(7) C20 0.0196(8) 0.0221(9) 0.0257(9) 0.0042(8) -0.0029(7) -0.0092(7) P1 0.0221(2) 0.0210(2) 0.0167(2) 0.00096(18) -0.00163(17) -0.00854(18) F1 0.0377(6) 0.0233(6) 0.0214(6) 0.0038(5) 0.0027(5) -0.0085(5) F2 0.0527(8) 0.0374(7) 0.0228(6) 0.0102(6) -0.0035(6) -0.0198(6) F3 0.0311(6) 0.0452(8) 0.0418(8) 0.0013(6) -0.0091(6) -0.0211(6) F4 0.0430(8) 0.0590(10) 0.0489(9) 0.0076(7) -0.0199(7) -0.0323(7) F5 0.0354(7) 0.0212(6) 0.0320(7) -0.0002(5) 0.0055(5) -0.0015(5) F6 0.0490(8) 0.0286(7) 0.0296(7) -0.0086(6) 0.0140(6) -0.0112(6) P2 0.0316(3) 0.0215(2) 0.0206(2) -0.0003(2) -0.0067(2) -0.0062(2) F7 0.0300(6) 0.0476(8) 0.0298(7) 0.0032(6) 0.0019(5) -0.0183(6) F8 0.0963(13) 0.0339(8) 0.0192(6) 0.0047(6) -0.0082(7) -0.0249(8) F9 0.0554(9) 0.0810(12) 0.0261(7) 0.0017(7) -0.0069(6) -0.0501(9) F10 0.171(2) 0.0643(12) 0.0558(11) 0.0162(10) -0.0529(13) -0.0846(15) F11 0.0616(11) 0.0483(10) 0.0590(11) 0.0247(8) 0.0299(8) 0.0256(8) F12 0.0312(7) 0.0368(8) 0.0992(14) 0.0157(9) -0.0159(8) -0.0047(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N4 2.0707(16) . ? Ru1 N2 2.0709(16) . ? Ru1 N1 2.1053(15) . ? Ru1 C1 2.165(2) . ? Ru1 C5 2.181(2) . ? Ru1 C2 2.1825(19) . ? Ru1 C3 2.2275(19) . ? Ru1 C4 2.230(2) . ? Ru1 Ru2 2.6524(4) . ? Ru2 N2 2.0604(15) . ? Ru2 N4 2.0872(17) . ? Ru2 N3 2.0905(15) . ? Ru2 C10 2.159(2) . ? Ru2 C9 2.175(2) . ? Ru2 C6 2.2028(19) . ? Ru2 C8 2.2309(18) . ? Ru2 C7 2.2485(19) . ? N1 C11 1.332(3) . ? N1 C15 1.344(2) . ? N2 C11 1.418(2) . ? N2 H2N 0.807(18) . ? N3 C20 1.344(2) . ? N3 C16 1.347(3) . ? N4 C16 1.420(2) . ? N4 H4N 0.807(18) . ? C1 C2 1.421(3) . ? C1 C5 1.431(4) . ? C1 H1 0.9500 . ? C2 C3 1.421(3) . ? C2 H2 0.9500 . ? C3 C4 1.421(3) . ? C3 H3 0.9500 . ? C4 C5 1.413(3) . ? C4 H4 1.0000 . ? C5 H5 1.0000 . ? C6 C7 1.411(3) . ? C6 C10 1.438(4) . ? C6 H6 0.9500 . ? C7 C8 1.425(3) . ? C7 H7 1.0000 . ? C8 C9 1.415(3) . ? C8 H8 0.9500 . ? C9 C10 1.432(3) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.390(2) . ? C12 C13 1.393(3) . ? C12 H12 0.9500 . ? C13 C14 1.390(3) . ? C13 H13 0.9500 . ? C14 C15 1.394(3) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C17 1.385(3) . ? C17 C18 1.396(3) . ? C17 H17 0.9500 . ? C18 C19 1.392(3) . ? C18 H18 0.9500 . ? C19 C20 1.390(3) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? P1 F2 1.5931(13) . ? P1 F3 1.5931(13) . ? P1 F4 1.5967(14) . ? P1 F6 1.6043(14) . ? P1 F5 1.6118(13) . ? P1 F1 1.6226(12) . ? P2 F10 1.5832(17) . ? P2 F11 1.5835(16) . ? P2 F12 1.5858(15) . ? P2 F8 1.5943(15) . ? P2 F9 1.6054(15) . ? P2 F7 1.6262(14) . ? 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 N4 Ru1 N2 93.35(6) . . ? N4 Ru1 N1 89.08(6) . . ? N2 Ru1 N1 63.89(6) . . ? N4 Ru1 C1 158.55(8) . . ? N2 Ru1 C1 108.09(8) . . ? N1 Ru1 C1 99.37(7) . . ? N4 Ru1 C5 120.52(8) . . ? N2 Ru1 C5 144.24(8) . . ? N1 Ru1 C5 102.68(7) . . ? C1 Ru1 C5 38.44(9) . . ? N4 Ru1 C2 141.61(7) . . ? N2 Ru1 C2 97.70(7) . . ? N1 Ru1 C2 128.71(7) . . ? C1 Ru1 C2 38.16(8) . . ? C5 Ru1 C2 63.70(8) . . ? N4 Ru1 C3 106.66(7) . . ? N2 Ru1 C3 121.37(7) . . ? N1 Ru1 C3 162.42(7) . . ? C1 Ru1 C3 63.16(7) . . ? C5 Ru1 C3 62.81(8) . . ? C2 Ru1 C3 37.57(8) . . ? N4 Ru1 C4 97.08(7) . . ? N2 Ru1 C4 158.33(7) . . ? N1 Ru1 C4 134.97(7) . . ? C1 Ru1 C4 63.09(8) . . ? C5 Ru1 C4 37.35(9) . . ? C2 Ru1 C4 62.76(8) . . ? C3 Ru1 C4 37.18(8) . . ? N4 Ru1 Ru2 50.64(5) . . ? N2 Ru1 Ru2 49.88(4) . . ? N1 Ru1 Ru2 90.81(4) . . ? C1 Ru1 Ru2 147.69(7) . . ? C5 Ru1 Ru2 164.22(6) . . ? C2 Ru1 Ru2 113.83(6) . . ? C3 Ru1 Ru2 105.14(5) . . ? C4 Ru1 Ru2 126.93(6) . . ? N2 Ru2 N4 93.17(6) . . ? N2 Ru2 N3 89.02(6) . . ? N4 Ru2 N3 63.86(6) . . ? N2 Ru2 C10 108.21(8) . . ? N4 Ru2 C10 157.74(8) . . ? N3 Ru2 C10 109.22(8) . . ? N2 Ru2 C9 94.80(7) . . ? N4 Ru2 C9 148.28(8) . . ? N3 Ru2 C9 146.81(8) . . ? C10 Ru2 C9 38.58(9) . . ? N2 Ru2 C6 145.83(9) . . ? N4 Ru2 C6 119.38(8) . . ? N3 Ru2 C6 95.98(7) . . ? C10 Ru2 C6 38.48(10) . . ? C9 Ru2 C6 63.54(8) . . ? N2 Ru2 C8 116.73(7) . . ? N4 Ru2 C8 112.72(7) . . ? N3 Ru2 C8 154.22(7) . . ? C10 Ru2 C8 63.48(8) . . ? C9 Ru2 C8 37.44(8) . . ? C6 Ru2 C8 62.43(8) . . ? N2 Ru2 C7 153.77(7) . . ? N4 Ru2 C7 99.99(8) . . ? N3 Ru2 C7 117.14(7) . . ? C10 Ru2 C7 63.17(9) . . ? C9 Ru2 C7 62.57(8) . . ? C6 Ru2 C7 36.93(9) . . ? C8 Ru2 C7 37.09(7) . . ? N2 Ru2 Ru1 50.23(4) . . ? N4 Ru2 Ru1 50.09(4) . . ? N3 Ru2 Ru1 90.80(4) . . ? C10 Ru2 Ru1 151.38(7) . . ? C9 Ru2 Ru1 116.73(6) . . ? C6 Ru2 Ru1 162.35(7) . . ? C8 Ru2 Ru1 106.25(5) . . ? C7 Ru2 Ru1 125.95(6) . . ? C11 N1 C15 120.83(17) . . ? C11 N1 Ru1 94.32(11) . . ? C15 N1 Ru1 143.04(14) . . ? C11 N2 Ru2 123.50(12) . . ? C11 N2 Ru1 93.23(11) . . ? Ru2 N2 Ru1 79.88(6) . . ? C11 N2 H2N 113.9(16) . . ? Ru2 N2 H2N 116.8(17) . . ? Ru1 N2 H2N 122.4(17) . . ? C20 N3 C16 120.69(16) . . ? C20 N3 Ru2 141.79(14) . . ? C16 N3 Ru2 95.39(11) . . ? C16 N4 Ru1 123.04(12) . . ? C16 N4 Ru2 93.31(11) . . ? Ru1 N4 Ru2 79.27(6) . . ? C16 N4 H4N 112.9(17) . . ? Ru1 N4 H4N 116.4(17) . . ? Ru2 N4 H4N 126.6(18) . . ? C2 C1 C5 107.67(18) . . ? C2 C1 Ru1 71.58(11) . . ? C5 C1 Ru1 71.37(12) . . ? C2 C1 H1 126.2 . . ? C5 C1 H1 126.2 . . ? Ru1 C1 H1 122.6 . . ? C3 C2 C1 108.12(19) . . ? C3 C2 Ru1 72.94(11) . . ? C1 C2 Ru1 70.25(11) . . ? C3 C2 H2 125.9 . . ? C1 C2 H2 125.9 . . ? Ru1 C2 H2 122.5 . . ? C2 C3 C4 107.91(18) . . ? C2 C3 Ru1 69.49(11) . . ? C4 C3 Ru1 71.49(11) . . ? C2 C3 H3 126.0 . . ? C4 C3 H3 126.0 . . ? Ru1 C3 H3 124.6 . . ? C5 C4 C3 108.34(19) . . ? C5 C4 Ru1 69.45(11) . . ? C3 C4 Ru1 71.33(11) . . ? C5 C4 H4 125.8 . . ? C3 C4 H4 125.8 . . ? Ru1 C4 H4 125.8 . . ? C4 C5 C1 107.95(19) . . ? C4 C5 Ru1 73.20(12) . . ? C1 C5 Ru1 70.19(12) . . ? C4 C5 H5 125.9 . . ? C1 C5 H5 125.9 . . ? Ru1 C5 H5 125.9 . . ? C7 C6 C10 108.35(19) . . ? C7 C6 Ru2 73.29(12) . . ? C10 C6 Ru2 69.12(11) . . ? C7 C6 H6 125.8 . . ? C10 C6 H6 125.8 . . ? Ru2 C6 H6 123.4 . . ? C6 C7 C8 108.3(2) . . ? C6 C7 Ru2 69.78(11) . . ? C8 C7 Ru2 70.79(11) . . ? C6 C7 H7 125.9 . . ? C8 C7 H7 125.9 . . ? Ru2 C7 H7 125.9 . . ? C9 C8 C7 108.04(19) . . ? C9 C8 Ru2 69.14(11) . . ? C7 C8 Ru2 72.13(11) . . ? C9 C8 H8 126.0 . . ? C7 C8 H8 126.0 . . ? Ru2 C8 H8 124.3 . . ? C8 C9 C10 108.45(19) . . ? C8 C9 Ru2 73.41(11) . . ? C10 C9 Ru2 70.10(12) . . ? C8 C9 H9 125.8 . . ? C10 C9 H9 125.8 . . ? Ru2 C9 H9 122.4 . . ? C9 C10 C6 106.9(2) . . ? C9 C10 Ru2 71.32(12) . . ? C6 C10 Ru2 72.40(13) . . ? C9 C10 H10 126.6 . . ? C6 C10 H10 126.6 . . ? Ru2 C10 H10 121.5 . . ? N1 C11 C12 123.83(17) . . ? N1 C11 N2 106.93(15) . . ? C12 C11 N2 129.14(18) . . ? C11 C12 C13 115.75(19) . . ? C11 C12 H12 122.1 . . ? C13 C12 H12 122.1 . . ? C14 C13 C12 120.52(18) . . ? C14 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? C13 C14 C15 120.03(18) . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? N1 C15 C14 118.97(19) . . ? N1 C15 H15 120.5 . . ? C14 C15 H15 120.5 . . ? N3 C16 C17 123.22(17) . . ? N3 C16 N4 105.98(15) . . ? C17 C16 N4 130.66(18) . . ? C16 C17 C18 116.1(2) . . ? C16 C17 H17 121.9 . . ? C18 C17 H17 121.9 . . ? C19 C18 C17 120.78(19) . . ? C19 C18 H18 119.6 . . ? C17 C18 H18 119.6 . . ? C20 C19 C18 119.57(18) . . ? C20 C19 H19 120.2 . . ? C18 C19 H19 120.2 . . ? N3 C20 C19 119.60(19) . . ? N3 C20 H20 120.2 . . ? C19 C20 H20 120.2 . . ? F2 P1 F3 90.16(8) . . ? F2 P1 F4 90.75(8) . . ? F3 P1 F4 179.08(8) . . ? F2 P1 F6 90.70(8) . . ? F3 P1 F6 90.26(8) . . ? F4 P1 F6 89.91(9) . . ? F2 P1 F5 90.65(7) . . ? F3 P1 F5 89.68(8) . . ? F4 P1 F5 90.13(8) . . ? F6 P1 F5 178.66(7) . . ? F2 P1 F1 179.78(8) . . ? F3 P1 F1 89.67(7) . . ? F4 P1 F1 89.43(8) . . ? F6 P1 F1 89.43(7) . . ? F5 P1 F1 89.22(7) . . ? F10 P2 F11 91.27(14) . . ? F10 P2 F12 90.21(12) . . ? F11 P2 F12 178.13(12) . . ? F10 P2 F8 91.47(10) . . ? F11 P2 F8 90.53(9) . . ? F12 P2 F8 90.58(10) . . ? F10 P2 F9 178.91(12) . . ? F11 P2 F9 89.44(12) . . ? F12 P2 F9 89.07(10) . . ? F8 P2 F9 89.35(8) . . ? F10 P2 F7 89.61(9) . . ? F11 P2 F7 88.75(8) . . ? F12 P2 F7 90.12(9) . . ? F8 P2 F7 178.71(9) . . ? F9 P2 F7 89.58(7) . . ? 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 N4 Ru1 Ru2 N2 -142.17(8) . . . . ? N1 Ru1 Ru2 N2 -54.03(7) . . . . ? C1 Ru1 Ru2 N2 55.06(12) . . . . ? C5 Ru1 Ru2 N2 157.0(2) . . . . ? C2 Ru1 Ru2 N2 79.59(8) . . . . ? C3 Ru1 Ru2 N2 118.50(8) . . . . ? C4 Ru1 Ru2 N2 152.49(9) . . . . ? N2 Ru1 Ru2 N4 142.17(8) . . . . ? N1 Ru1 Ru2 N4 88.14(7) . . . . ? C1 Ru1 Ru2 N4 -162.77(12) . . . . ? C5 Ru1 Ru2 N4 -60.8(2) . . . . ? C2 Ru1 Ru2 N4 -138.24(8) . . . . ? C3 Ru1 Ru2 N4 -99.33(8) . . . . ? C4 Ru1 Ru2 N4 -65.34(9) . . . . ? N4 Ru1 Ru2 N3 -54.11(7) . . . . ? N2 Ru1 Ru2 N3 88.06(7) . . . . ? N1 Ru1 Ru2 N3 34.03(6) . . . . ? C1 Ru1 Ru2 N3 143.12(11) . . . . ? C5 Ru1 Ru2 N3 -115.0(2) . . . . ? C2 Ru1 Ru2 N3 167.65(7) . . . . ? C3 Ru1 Ru2 N3 -153.44(7) . . . . ? C4 Ru1 Ru2 N3 -119.46(8) . . . . ? N4 Ru1 Ru2 C10 170.40(13) . . . . ? N2 Ru1 Ru2 C10 -47.43(13) . . . . ? N1 Ru1 Ru2 C10 -101.46(13) . . . . ? C1 Ru1 Ru2 C10 7.63(16) . . . . ? C5 Ru1 Ru2 C10 109.6(3) . . . . ? C2 Ru1 Ru2 C10 32.16(13) . . . . ? C3 Ru1 Ru2 C10 71.08(13) . . . . ? C4 Ru1 Ru2 C10 105.06(14) . . . . ? N4 Ru1 Ru2 C9 145.12(9) . . . . ? N2 Ru1 Ru2 C9 -72.71(9) . . . . ? N1 Ru1 Ru2 C9 -126.74(8) . . . . ? C1 Ru1 Ru2 C9 -17.65(12) . . . . ? C5 Ru1 Ru2 C9 84.3(2) . . . . ? C2 Ru1 Ru2 C9 6.88(9) . . . . ? C3 Ru1 Ru2 C9 45.79(9) . . . . ? C4 Ru1 Ru2 C9 79.78(10) . . . . ? N4 Ru1 Ru2 C6 58.7(2) . . . . ? N2 Ru1 Ru2 C6 -159.1(2) . . . . ? N1 Ru1 Ru2 C6 146.8(2) . . . . ? C1 Ru1 Ru2 C6 -104.1(2) . . . . ? C5 Ru1 Ru2 C6 -2.2(3) . . . . ? C2 Ru1 Ru2 C6 -79.6(2) . . . . ? C3 Ru1 Ru2 C6 -40.6(2) . . . . ? C4 Ru1 Ru2 C6 -6.7(2) . . . . ? N4 Ru1 Ru2 C8 106.30(8) . . . . ? N2 Ru1 Ru2 C8 -111.53(8) . . . . ? N1 Ru1 Ru2 C8 -165.56(8) . . . . ? C1 Ru1 Ru2 C8 -56.46(12) . . . . ? C5 Ru1 Ru2 C8 45.5(2) . . . . ? C2 Ru1 Ru2 C8 -31.93(9) . . . . ? C3 Ru1 Ru2 C8 6.98(8) . . . . ? C4 Ru1 Ru2 C8 40.96(9) . . . . ? N4 Ru1 Ru2 C7 70.89(9) . . . . ? N2 Ru1 Ru2 C7 -146.94(9) . . . . ? N1 Ru1 Ru2 C7 159.03(8) . . . . ? C1 Ru1 Ru2 C7 -91.87(13) . . . . ? C5 Ru1 Ru2 C7 10.0(2) . . . . ? C2 Ru1 Ru2 C7 -67.34(9) . . . . ? C3 Ru1 Ru2 C7 -28.43(9) . . . . ? C4 Ru1 Ru2 C7 5.55(10) . . . . ? N4 Ru1 N1 C11 102.48(11) . . . . ? N2 Ru1 N1 C11 8.30(10) . . . . ? C1 Ru1 N1 C11 -97.34(12) . . . . ? C5 Ru1 N1 C11 -136.39(12) . . . . ? C2 Ru1 N1 C11 -70.07(13) . . . . ? C3 Ru1 N1 C11 -103.6(2) . . . . ? C4 Ru1 N1 C11 -158.43(11) . . . . ? Ru2 Ru1 N1 C11 51.87(10) . . . . ? N4 Ru1 N1 C15 -94.7(2) . . . . ? N2 Ru1 N1 C15 171.1(2) . . . . ? C1 Ru1 N1 C15 65.4(2) . . . . ? C5 Ru1 N1 C15 26.4(2) . . . . ? C2 Ru1 N1 C15 92.7(2) . . . . ? C3 Ru1 N1 C15 59.2(4) . . . . ? C4 Ru1 N1 C15 4.4(3) . . . . ? Ru2 Ru1 N1 C15 -145.3(2) . . . . ? N4 Ru2 N2 C11 59.06(15) . . . . ? N3 Ru2 N2 C11 -4.69(15) . . . . ? C10 Ru2 N2 C11 -114.63(15) . . . . ? C9 Ru2 N2 C11 -151.67(15) . . . . ? C6 Ru2 N2 C11 -103.91(17) . . . . ? C8 Ru2 N2 C11 176.51(14) . . . . ? C7 Ru2 N2 C11 179.42(17) . . . . ? Ru1 Ru2 N2 C11 87.17(15) . . . . ? N4 Ru2 N2 Ru1 -28.11(6) . . . . ? N3 Ru2 N2 Ru1 -91.86(6) . . . . ? C10 Ru2 N2 Ru1 158.20(7) . . . . ? C9 Ru2 N2 Ru1 121.16(7) . . . . ? C6 Ru2 N2 Ru1 168.92(10) . . . . ? C8 Ru2 N2 Ru1 89.35(8) . . . . ? C7 Ru2 N2 Ru1 92.25(18) . . . . ? N4 Ru1 N2 C11 -95.11(10) . . . . ? N1 Ru1 N2 C11 -7.78(9) . . . . ? C1 Ru1 N2 C11 83.98(11) . . . . ? C5 Ru1 N2 C11 67.02(16) . . . . ? C2 Ru1 N2 C11 121.75(11) . . . . ? C3 Ru1 N2 C11 153.06(10) . . . . ? C4 Ru1 N2 C11 146.11(18) . . . . ? Ru2 Ru1 N2 C11 -123.47(11) . . . . ? N4 Ru1 N2 Ru2 28.36(6) . . . . ? N1 Ru1 N2 Ru2 115.69(7) . . . . ? C1 Ru1 N2 Ru2 -152.55(7) . . . . ? C5 Ru1 N2 Ru2 -169.51(10) . . . . ? C2 Ru1 N2 Ru2 -114.78(7) . . . . ? C3 Ru1 N2 Ru2 -83.47(8) . . . . ? C4 Ru1 N2 Ru2 -90.42(19) . . . . ? N2 Ru2 N3 C20 -96.5(2) . . . . ? N4 Ru2 N3 C20 169.5(2) . . . . ? C10 Ru2 N3 C20 12.5(2) . . . . ? C9 Ru2 N3 C20 0.8(3) . . . . ? C6 Ru2 N3 C20 49.6(2) . . . . ? C8 Ru2 N3 C20 81.0(3) . . . . ? C7 Ru2 N3 C20 81.4(2) . . . . ? Ru1 Ru2 N3 C20 -146.7(2) . . . . ? N2 Ru2 N3 C16 101.93(11) . . . . ? N4 Ru2 N3 C16 7.92(10) . . . . ? C10 Ru2 N3 C16 -149.10(11) . . . . ? C9 Ru2 N3 C16 -160.78(13) . . . . ? C6 Ru2 N3 C16 -111.95(12) . . . . ? C8 Ru2 N3 C16 -80.54(19) . . . . ? C7 Ru2 N3 C16 -80.11(13) . . . . ? Ru1 Ru2 N3 C16 51.73(10) . . . . ? N2 Ru1 N4 C16 58.93(15) . . . . ? N1 Ru1 N4 C16 -4.85(15) . . . . ? C1 Ru1 N4 C16 -118.7(2) . . . . ? C5 Ru1 N4 C16 -109.06(15) . . . . ? C2 Ru1 N4 C16 165.77(14) . . . . ? C3 Ru1 N4 C16 -176.89(15) . . . . ? C4 Ru1 N4 C16 -140.11(15) . . . . ? Ru2 Ru1 N4 C16 86.95(15) . . . . ? N2 Ru1 N4 Ru2 -28.02(6) . . . . ? N1 Ru1 N4 Ru2 -91.81(6) . . . . ? C1 Ru1 N4 Ru2 154.35(17) . . . . ? C5 Ru1 N4 Ru2 163.99(7) . . . . ? C2 Ru1 N4 Ru2 78.82(12) . . . . ? C3 Ru1 N4 Ru2 96.16(7) . . . . ? C4 Ru1 N4 Ru2 132.94(7) . . . . ? N2 Ru2 N4 C16 -94.84(10) . . . . ? N3 Ru2 N4 C16 -7.49(9) . . . . ? C10 Ru2 N4 C16 69.2(2) . . . . ? C9 Ru2 N4 C16 160.74(13) . . . . ? C6 Ru2 N4 C16 74.28(12) . . . . ? C8 Ru2 N4 C16 144.39(10) . . . . ? C7 Ru2 N4 C16 107.94(11) . . . . ? Ru1 Ru2 N4 C16 -123.01(11) . . . . ? N2 Ru2 N4 Ru1 28.17(6) . . . . ? N3 Ru2 N4 Ru1 115.52(6) . . . . ? C10 Ru2 N4 Ru1 -167.83(17) . . . . ? C9 Ru2 N4 Ru1 -76.24(13) . . . . ? C6 Ru2 N4 Ru1 -162.71(7) . . . . ? C8 Ru2 N4 Ru1 -92.60(7) . . . . ? C7 Ru2 N4 Ru1 -129.04(7) . . . . ? N4 Ru1 C1 C2 -103.3(2) . . . . ? N2 Ru1 C1 C2 79.19(13) . . . . ? N1 Ru1 C1 C2 144.65(12) . . . . ? C5 Ru1 C1 C2 -116.73(18) . . . . ? C3 Ru1 C1 C2 -37.46(12) . . . . ? C4 Ru1 C1 C2 -79.34(13) . . . . ? Ru2 Ru1 C1 C2 37.92(18) . . . . ? N4 Ru1 C1 C5 13.4(3) . . . . ? N2 Ru1 C1 C5 -164.08(11) . . . . ? N1 Ru1 C1 C5 -98.62(12) . . . . ? C2 Ru1 C1 C5 116.73(18) . . . . ? C3 Ru1 C1 C5 79.27(13) . . . . ? C4 Ru1 C1 C5 37.39(12) . . . . ? Ru2 Ru1 C1 C5 154.65(10) . . . . ? C5 C1 C2 C3 0.9(2) . . . . ? Ru1 C1 C2 C3 63.55(14) . . . . ? C5 C1 C2 Ru1 -62.65(14) . . . . ? N4 Ru1 C2 C3 27.92(19) . . . . ? N2 Ru1 C2 C3 133.31(12) . . . . ? N1 Ru1 C2 C3 -164.13(11) . . . . ? C1 Ru1 C2 C3 -117.11(18) . . . . ? C5 Ru1 C2 C3 -78.85(14) . . . . ? C4 Ru1 C2 C3 -36.83(12) . . . . ? Ru2 Ru1 C2 C3 83.93(12) . . . . ? N4 Ru1 C2 C1 145.03(13) . . . . ? N2 Ru1 C2 C1 -109.58(13) . . . . ? N1 Ru1 C2 C1 -47.01(16) . . . . ? C5 Ru1 C2 C1 38.27(13) . . . . ? C3 Ru1 C2 C1 117.11(18) . . . . ? C4 Ru1 C2 C1 80.29(14) . . . . ? Ru2 Ru1 C2 C1 -158.95(11) . . . . ? C1 C2 C3 C4 -0.3(2) . . . . ? Ru1 C2 C3 C4 61.50(14) . . . . ? C1 C2 C3 Ru1 -61.82(13) . . . . ? N4 Ru1 C3 C2 -162.33(12) . . . . ? N2 Ru1 C3 C2 -57.63(14) . . . . ? N1 Ru1 C3 C2 45.0(3) . . . . ? C1 Ru1 C3 C2 38.05(13) . . . . ? C5 Ru1 C3 C2 81.42(14) . . . . ? C4 Ru1 C3 C2 118.13(18) . . . . ? Ru2 Ru1 C3 C2 -109.55(12) . . . . ? N4 Ru1 C3 C4 79.54(13) . . . . ? N2 Ru1 C3 C4 -175.76(11) . . . . ? N1 Ru1 C3 C4 -73.2(3) . . . . ? C1 Ru1 C3 C4 -80.08(14) . . . . ? C5 Ru1 C3 C4 -36.71(13) . . . . ? C2 Ru1 C3 C4 -118.13(18) . . . . ? Ru2 Ru1 C3 C4 132.32(11) . . . . ? C2 C3 C4 C5 -0.4(2) . . . . ? Ru1 C3 C4 C5 59.84(14) . . . . ? C2 C3 C4 Ru1 -60.23(13) . . . . ? N4 Ru1 C4 C5 132.91(13) . . . . ? N2 Ru1 C4 C5 -108.9(2) . . . . ? N1 Ru1 C4 C5 37.11(17) . . . . ? C1 Ru1 C4 C5 -38.48(14) . . . . ? C2 Ru1 C4 C5 -81.56(14) . . . . ? C3 Ru1 C4 C5 -118.78(19) . . . . ? Ru2 Ru1 C4 C5 177.99(11) . . . . ? N4 Ru1 C4 C3 -108.31(12) . . . . ? N2 Ru1 C4 C3 9.8(3) . . . . ? N1 Ru1 C4 C3 155.89(11) . . . . ? C1 Ru1 C4 C3 80.29(13) . . . . ? C5 Ru1 C4 C3 118.78(19) . . . . ? C2 Ru1 C4 C3 37.21(12) . . . . ? Ru2 Ru1 C4 C3 -63.24(13) . . . . ? C3 C4 C5 C1 0.9(2) . . . . ? Ru1 C4 C5 C1 61.97(14) . . . . ? C3 C4 C5 Ru1 -61.02(14) . . . . ? C2 C1 C5 C4 -1.1(2) . . . . ? Ru1 C1 C5 C4 -63.92(14) . . . . ? C2 C1 C5 Ru1 62.79(14) . . . . ? N4 Ru1 C5 C4 -57.54(15) . . . . ? N2 Ru1 C5 C4 143.30(13) . . . . ? N1 Ru1 C5 C4 -154.05(12) . . . . ? C1 Ru1 C5 C4 116.80(18) . . . . ? C2 Ru1 C5 C4 78.81(13) . . . . ? C3 Ru1 C5 C4 36.55(13) . . . . ? Ru2 Ru1 C5 C4 -5.9(3) . . . . ? N4 Ru1 C5 C1 -174.34(11) . . . . ? N2 Ru1 C5 C1 26.49(18) . . . . ? N1 Ru1 C5 C1 89.15(12) . . . . ? C2 Ru1 C5 C1 -38.00(12) . . . . ? C3 Ru1 C5 C1 -80.26(13) . . . . ? C4 Ru1 C5 C1 -116.80(18) . . . . ? Ru2 Ru1 C5 C1 -122.7(2) . . . . ? N2 Ru2 C6 C7 -134.29(15) . . . . ? N4 Ru2 C6 C7 65.32(15) . . . . ? N3 Ru2 C6 C7 128.61(14) . . . . ? C10 Ru2 C6 C7 -117.80(19) . . . . ? C9 Ru2 C6 C7 -78.80(14) . . . . ? C8 Ru2 C6 C7 -36.58(13) . . . . ? Ru1 Ru2 C6 C7 16.6(3) . . . . ? N2 Ru2 C6 C10 -16.50(19) . . . . ? N4 Ru2 C6 C10 -176.89(11) . . . . ? N3 Ru2 C6 C10 -113.60(13) . . . . ? C9 Ru2 C6 C10 39.00(13) . . . . ? C8 Ru2 C6 C10 81.22(14) . . . . ? C7 Ru2 C6 C10 117.80(19) . . . . ? Ru1 Ru2 C6 C10 134.35(19) . . . . ? C10 C6 C7 C8 0.0(2) . . . . ? Ru2 C6 C7 C8 60.59(14) . . . . ? C10 C6 C7 Ru2 -60.55(13) . . . . ? N2 Ru2 C7 C6 114.54(19) . . . . ? N4 Ru2 C7 C6 -126.49(14) . . . . ? N3 Ru2 C7 C6 -60.85(16) . . . . ? C10 Ru2 C7 C6 38.09(14) . . . . ? C9 Ru2 C7 C6 81.67(15) . . . . ? C8 Ru2 C7 C6 118.8(2) . . . . ? Ru1 Ru2 C7 C6 -173.88(11) . . . . ? N2 Ru2 C7 C8 -4.3(3) . . . . ? N4 Ru2 C7 C8 114.67(13) . . . . ? N3 Ru2 C7 C8 -179.68(12) . . . . ? C10 Ru2 C7 C8 -80.75(15) . . . . ? C9 Ru2 C7 C8 -37.17(13) . . . . ? C6 Ru2 C7 C8 -118.8(2) . . . . ? Ru1 Ru2 C7 C8 67.29(14) . . . . ? C6 C7 C8 C9 0.1(2) . . . . ? Ru2 C7 C8 C9 60.10(13) . . . . ? C6 C7 C8 Ru2 -59.96(14) . . . . ? N2 Ru2 C8 C9 59.77(13) . . . . ? N4 Ru2 C8 C9 165.91(11) . . . . ? N3 Ru2 C8 C9 -117.46(18) . . . . ? C10 Ru2 C8 C9 -38.26(13) . . . . ? C6 Ru2 C8 C9 -81.68(14) . . . . ? C7 Ru2 C8 C9 -118.11(18) . . . . ? Ru1 Ru2 C8 C9 112.95(11) . . . . ? N2 Ru2 C8 C7 177.87(13) . . . . ? N4 Ru2 C8 C7 -75.99(14) . . . . ? N3 Ru2 C8 C7 0.6(2) . . . . ? C10 Ru2 C8 C7 79.85(15) . . . . ? C9 Ru2 C8 C7 118.11(18) . . . . ? C6 Ru2 C8 C7 36.43(14) . . . . ? Ru1 Ru2 C8 C7 -128.94(12) . . . . ? C7 C8 C9 C10 -0.3(2) . . . . ? Ru2 C8 C9 C10 61.72(13) . . . . ? C7 C8 C9 Ru2 -62.00(14) . . . . ? N2 Ru2 C9 C8 -129.25(12) . . . . ? N4 Ru2 C9 C8 -25.29(19) . . . . ? N3 Ru2 C9 C8 135.18(13) . . . . ? C10 Ru2 C9 C8 117.33(17) . . . . ? C6 Ru2 C9 C8 78.43(13) . . . . ? C7 Ru2 C9 C8 36.82(12) . . . . ? Ru1 Ru2 C9 C8 -81.82(11) . . . . ? N2 Ru2 C9 C10 113.42(13) . . . . ? N4 Ru2 C9 C10 -142.61(14) . . . . ? N3 Ru2 C9 C10 17.8(2) . . . . ? C6 Ru2 C9 C10 -38.90(13) . . . . ? C8 Ru2 C9 C10 -117.33(17) . . . . ? C7 Ru2 C9 C10 -80.51(14) . . . . ? Ru1 Ru2 C9 C10 160.85(11) . . . . ? C8 C9 C10 C6 0.3(2) . . . . ? Ru2 C9 C10 C6 64.14(14) . . . . ? C8 C9 C10 Ru2 -63.84(13) . . . . ? C7 C6 C10 C9 -0.2(2) . . . . ? Ru2 C6 C10 C9 -63.42(13) . . . . ? C7 C6 C10 Ru2 63.21(14) . . . . ? N2 Ru2 C10 C9 -74.28(13) . . . . ? N4 Ru2 C10 C9 122.6(2) . . . . ? N3 Ru2 C10 C9 -169.76(12) . . . . ? C6 Ru2 C10 C9 115.39(18) . . . . ? C8 Ru2 C10 C9 37.13(12) . . . . ? C7 Ru2 C10 C9 78.83(13) . . . . ? Ru1 Ru2 C10 C9 -37.70(19) . . . . ? N2 Ru2 C10 C6 170.33(12) . . . . ? N4 Ru2 C10 C6 7.2(3) . . . . ? N3 Ru2 C10 C6 74.85(13) . . . . ? C9 Ru2 C10 C6 -115.39(18) . . . . ? C8 Ru2 C10 C6 -78.26(13) . . . . ? C7 Ru2 C10 C6 -36.56(12) . . . . ? Ru1 Ru2 C10 C6 -153.09(11) . . . . ? C15 N1 C11 C12 -2.6(3) . . . . ? Ru1 N1 C11 C12 165.44(16) . . . . ? C15 N1 C11 N2 -179.45(16) . . . . ? Ru1 N1 C11 N2 -11.41(13) . . . . ? Ru2 N2 C11 N1 -68.42(17) . . . . ? Ru1 N2 C11 N1 11.59(14) . . . . ? Ru2 N2 C11 C12 114.96(19) . . . . ? Ru1 N2 C11 C12 -165.04(17) . . . . ? N1 C11 C12 C13 2.4(3) . . . . ? N2 C11 C12 C13 178.50(17) . . . . ? C11 C12 C13 C14 0.0(3) . . . . ? C12 C13 C14 C15 -2.1(3) . . . . ? C11 N1 C15 C14 0.3(3) . . . . ? Ru1 N1 C15 C14 -159.56(17) . . . . ? C13 C14 C15 N1 1.9(3) . . . . ? C20 N3 C16 C17 -1.7(3) . . . . ? Ru2 N3 C16 C17 165.13(16) . . . . ? C20 N3 C16 N4 -177.75(15) . . . . ? Ru2 N3 C16 N4 -10.91(13) . . . . ? Ru1 N4 C16 N3 -68.45(17) . . . . ? Ru2 N4 C16 N3 10.89(13) . . . . ? Ru1 N4 C16 C17 115.9(2) . . . . ? Ru2 N4 C16 C17 -164.73(18) . . . . ? N3 C16 C17 C18 1.3(3) . . . . ? N4 C16 C17 C18 176.32(17) . . . . ? C16 C17 C18 C19 0.1(3) . . . . ? C17 C18 C19 C20 -1.1(3) . . . . ? C16 N3 C20 C19 0.6(3) . . . . ? Ru2 N3 C20 C19 -157.90(16) . . . . ? C18 C19 C20 N3 0.7(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2N F1 0.807(18) 2.138(19) 2.941(2) 174(2) . N4 H4N F7 0.807(18) 2.263(18) 3.052(2) 166(2) . _diffrn_measured_fraction_theta_max 0.864 _diffrn_reflns_theta_full 30.02 _diffrn_measured_fraction_theta_full 0.864 _refine_diff_density_max 0.864 _refine_diff_density_min -0.596 _refine_diff_density_rms 0.070 #===END data_12CHCL3 _database_code_CSD 205219 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '(RuCl2(PPh3)2(kappa2-N,N-apy)).CHCl3, compound (12)' _chemical_melting_point ? _chemical_formula_moiety 'C41 H36 Cl2 N2 P2 Ru, C H Cl3' _chemical_formula_sum 'C42 H37 Cl5 N2 P2 Ru' _chemical_formula_weight 910.00 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' 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 Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 11.215(2) _cell_length_b 22.814(3) _cell_length_c 31.409(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8036(2) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 1008 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 24.8 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.504 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3696 _exptl_absorpt_coefficient_mu 0.836 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.78 _exptl_absorpt_correction_T_max 0.88 _exptl_special_details ; Bruker AXS SMART platform 3-circle diffractometer with CCD area detector, sealed X-ray tube, graphite monochromator, Bruker AXS Kryoflex cooling unit. A hemisphere of the reciprocal space up to theta(max) = 25 deg was measured by omega scan frames with delta(omega) = 0.30 deg and 10 sec per frame, 2 x 606 frames recorded using program SMART (Bruker). Frame data evaluation (data integration) with program SAINT (Bruker); Lattice parameters by least-squares refinement of the geometric parameters of the strongest reflections with program SAINT (Bruker). Correction for absorption, crystal decay (insignificant) and effects of the CCD detector by multi-scan method from equivalents using program SADABS (G.M. Sheldrick, Univ. of Goettingen, Germany). Data reduction with program XPREP (BRUKER). ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER SMART 3-circle with CCD area detector' _diffrn_measurement_method 'omega and phi scans' _diffrn_reflns_number 35553 _diffrn_reflns_av_R_equivalents 0.1345 _diffrn_reflns_av_sigmaI/netI 0.1025 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 25.02 _reflns_number_total 7073 _reflns_number_gt 4071 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT, SADABS, XPREP' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; 1) 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. 2) All 6 phenyl rings refined as rigid idealized regular hexagons with C-C = 1.39 Angstroem. 3) CHCl3 solvent molecules disordered and taken into account with procedure SQEEZE of program PLATON (Spek, A.L. (1990), Acta Cryst. A46, C-34) with following results: Total Potential Solvent Accessible Area Vol 1299.8 Ang^3^ Electron Count / Cell = 454 >>>>> Electron count per CHCl3 molecule = 58 >>>>> Theoretical number of CHCl3 molecules per unit cell = 454/58 = 7.83 10 Largest Unique Density Maxima in Enhanced Difference Map #================================ x y z (e/A^3^) #================================ 1 0.859 0.595 0.174 7.89 void 2 0.565 0.372 0.750 6.49 void 3 0.110 0.115 0.354 5.89 void 4 0.188 0.103 0.267 5.11 void 5 0.596 0.640 0.317 4.81 void 6 0.061 0.917 0.708 4.73 void 7 0.627 0.594 0.276 4.58 void 8 0.027 0.405 0.791 3.43 void 9 0.986 0.886 0.671 2.71 void 10 0.943 0.145 0.287 2.23 void ; _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^)+(0.0616P)^2^+1.1808P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7073 _refine_ls_number_parameters 361 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1104 _refine_ls_R_factor_gt 0.0547 _refine_ls_wR_factor_ref 0.1316 _refine_ls_wR_factor_gt 0.1137 _refine_ls_goodness_of_fit_ref 0.971 _refine_ls_restrained_S_all 0.971 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru Ru 0.59517(4) 0.418338(18) 0.084203(13) 0.01828(13) Uani 1 1 d . . . Cl1 Cl 0.45077(11) 0.40923(6) 0.02723(4) 0.0246(3) Uani 1 1 d . . . Cl2 Cl 0.74906(11) 0.45610(6) 0.13029(4) 0.0272(3) Uani 1 1 d . . . P1 P 0.59112(13) 0.32311(6) 0.10689(4) 0.0213(3) Uani 1 1 d . . . P2 P 0.45619(12) 0.45863(6) 0.12919(4) 0.0201(3) Uani 1 1 d . . . C1 C 0.6371(3) 0.27131(15) 0.06421(9) 0.0246(13) Uani 1 1 d G . . C2 C 0.7168(4) 0.22603(17) 0.07233(10) 0.0457(18) Uani 1 1 d G . . H2 H 0.7475 0.2205 0.1002 0.055 Uiso 1 1 calc R . . C3 C 0.7517(4) 0.18877(16) 0.03960(13) 0.063(2) Uani 1 1 d G . . H3 H 0.8062 0.1578 0.0451 0.075 Uiso 1 1 calc R . . C4 C 0.7069(4) 0.19680(17) -0.00124(11) 0.0475(18) Uani 1 1 d G . . H4 H 0.7307 0.1713 -0.0236 0.057 Uiso 1 1 calc R . . C5 C 0.6271(4) 0.24208(17) -0.00936(9) 0.0416(18) Uani 1 1 d G . . H5 H 0.5965 0.2476 -0.0373 0.050 Uiso 1 1 calc R . . C6 C 0.5922(3) 0.27933(14) 0.02336(11) 0.0316(14) Uani 1 1 d G . . H6 H 0.5377 0.3103 0.0178 0.038 Uiso 1 1 calc R . . C7 C 0.4520(3) 0.28712(16) 0.12529(11) 0.0272(14) Uani 1 1 d G . . C8 C 0.3976(4) 0.24380(18) 0.10099(11) 0.0494(18) Uani 1 1 d G . . H8 H 0.4336 0.2309 0.0753 0.059 Uiso 1 1 calc R . . C9 C 0.2903(4) 0.21934(19) 0.11430(13) 0.068(2) Uani 1 1 d G . . H9 H 0.2531 0.1897 0.0977 0.082 Uiso 1 1 calc R . . C10 C 0.2375(3) 0.23821(19) 0.15192(14) 0.054(2) Uani 1 1 d G . . H10 H 0.1643 0.2215 0.1610 0.065 Uiso 1 1 calc R . . C11 C 0.2920(3) 0.28153(18) 0.17623(10) 0.0385(16) Uani 1 1 d G . . H11 H 0.2559 0.2944 0.2019 0.046 Uiso 1 1 calc R . . C12 C 0.3992(3) 0.30599(15) 0.16292(11) 0.0340(14) Uani 1 1 d G . . H12 H 0.4364 0.3356 0.1795 0.041 Uiso 1 1 calc R . . C13 C 0.7002(3) 0.30240(16) 0.14827(10) 0.0269(14) Uani 1 1 d G . . C14 C 0.8169(3) 0.32068(15) 0.14156(10) 0.0315(15) Uani 1 1 d G . . H14 H 0.8358 0.3442 0.1175 0.038 Uiso 1 1 calc R . . C15 C 0.9060(3) 0.30454(17) 0.17001(13) 0.0403(16) Uani 1 1 d G . . H15 H 0.9857 0.3170 0.1654 0.048 Uiso 1 1 calc R . . C16 C 0.8783(3) 0.27011(18) 0.20516(11) 0.050(2) Uani 1 1 d G . . H16 H 0.9392 0.2591 0.2246 0.061 Uiso 1 1 calc R . . C17 C 0.7616(4) 0.25183(16) 0.21187(10) 0.0466(18) Uani 1 1 d G . . H17 H 0.7427 0.2283 0.2359 0.056 Uiso 1 1 calc R . . C18 C 0.6725(3) 0.26797(17) 0.18342(12) 0.0368(15) Uani 1 1 d G . . H18 H 0.5927 0.2555 0.1880 0.044 Uiso 1 1 calc R . . C19 C 0.4750(3) 0.53836(11) 0.12428(11) 0.0253(13) Uani 1 1 d G . . C20 C 0.5347(3) 0.57082(16) 0.15509(10) 0.0342(15) Uani 1 1 d G . . H20 H 0.5622 0.5523 0.1803 0.041 Uiso 1 1 calc R . . C21 C 0.5541(3) 0.63041(16) 0.14897(12) 0.0440(17) Uani 1 1 d G . . H21 H 0.5948 0.6526 0.1700 0.053 Uiso 1 1 calc R . . C22 C 0.5138(4) 0.65753(11) 0.11204(14) 0.0441(18) Uani 1 1 d G . . H22 H 0.5271 0.6983 0.1079 0.053 Uiso 1 1 calc R . . C23 C 0.4542(3) 0.62507(15) 0.08123(11) 0.0388(16) Uani 1 1 d G . . H23 H 0.4267 0.6436 0.0560 0.047 Uiso 1 1 calc R . . C24 C 0.4348(3) 0.56549(14) 0.08736(10) 0.0301(14) Uani 1 1 d G . . H24 H 0.3940 0.5433 0.0663 0.036 Uiso 1 1 calc R . . C25 C 0.4617(3) 0.44781(17) 0.18763(8) 0.0206(12) Uani 1 1 d G . . C26 C 0.3668(3) 0.46605(19) 0.21280(11) 0.0425(17) Uani 1 1 d G . . H26 H 0.2991 0.4839 0.2000 0.051 Uiso 1 1 calc R . . C27 C 0.3708(3) 0.4582(2) 0.25667(11) 0.052(2) Uani 1 1 d G . . H27 H 0.3060 0.4707 0.2739 0.062 Uiso 1 1 calc R . . C28 C 0.4699(4) 0.43212(19) 0.27536(8) 0.0416(17) Uani 1 1 d G . . H28 H 0.4727 0.4268 0.3053 0.050 Uiso 1 1 calc R . . C29 C 0.5648(3) 0.41388(17) 0.25019(11) 0.0356(15) Uani 1 1 d G . . H29 H 0.6325 0.3961 0.2630 0.043 Uiso 1 1 calc R . . C30 C 0.5608(3) 0.42173(17) 0.20633(10) 0.0326(14) Uani 1 1 d G . . H30 H 0.6256 0.4093 0.1891 0.039 Uiso 1 1 calc R . . C31 C 0.2951(2) 0.45103(15) 0.11786(11) 0.0252(13) Uani 1 1 d G . . C32 C 0.2534(3) 0.39795(13) 0.10202(11) 0.0275(14) Uani 1 1 d G . . H32 H 0.3079 0.3673 0.0957 0.033 Uiso 1 1 calc R . . C33 C 0.1320(3) 0.38977(14) 0.09538(11) 0.0339(15) Uani 1 1 d G . . H33 H 0.1035 0.3535 0.0846 0.041 Uiso 1 1 calc R . . C34 C 0.0523(2) 0.43467(18) 0.10457(12) 0.0416(18) Uani 1 1 d G . . H34 H -0.0307 0.4291 0.1000 0.050 Uiso 1 1 calc R . . C35 C 0.0939(3) 0.48775(15) 0.12041(12) 0.0366(15) Uani 1 1 d G . . H35 H 0.0394 0.5184 0.1267 0.044 Uiso 1 1 calc R . . C36 C 0.2153(3) 0.49593(12) 0.12705(11) 0.0283(14) Uani 1 1 d G . . H36 H 0.2438 0.5322 0.1379 0.034 Uiso 1 1 calc R . . N1 N 0.7352(4) 0.41027(19) 0.03778(13) 0.0237(11) Uani 1 1 d . . . C37 C 0.7377(5) 0.4665(2) 0.02515(16) 0.0243(13) Uani 1 1 d . . . C38 C 0.8134(5) 0.4883(3) -0.00494(18) 0.0336(15) Uani 1 1 d . . . H38 H 0.8094 0.5279 -0.0140 0.040 Uiso 1 1 calc R . . C39 C 0.8965(5) 0.4496(3) -0.02167(18) 0.0400(16) Uani 1 1 d . . . H39 H 0.9519 0.4628 -0.0424 0.048 Uiso 1 1 calc R . . C40 C 0.8987(5) 0.3927(3) -0.00834(18) 0.0348(15) Uani 1 1 d . . . H40 H 0.9570 0.3665 -0.0193 0.042 Uiso 1 1 calc R . . C41 C 0.8163(4) 0.3733(3) 0.02098(17) 0.0283(14) Uani 1 1 d . . . H41 H 0.8166 0.3333 0.0295 0.034 Uiso 1 1 calc R . . N2 N 0.6472(4) 0.49804(19) 0.04867(13) 0.0250(11) Uani 1 1 d . . . H2A H 0.5872 0.5125 0.0317 0.030 Uiso 1 1 calc R . . H2B H 0.6778 0.5271 0.0658 0.030 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 Ru 0.0148(2) 0.0198(2) 0.0203(2) -0.00091(19) 0.00085(19) 0.0008(2) Cl1 0.0220(7) 0.0288(8) 0.0231(7) -0.0014(6) -0.0036(5) 0.0008(6) Cl2 0.0185(7) 0.0319(8) 0.0312(8) -0.0050(7) -0.0041(6) -0.0015(6) P1 0.0206(7) 0.0209(8) 0.0225(8) -0.0007(6) -0.0005(7) 0.0020(7) P2 0.0153(7) 0.0253(9) 0.0197(8) -0.0023(6) 0.0010(6) 0.0004(6) C1 0.028(3) 0.016(3) 0.030(3) -0.002(2) 0.006(3) -0.002(2) C2 0.059(5) 0.039(4) 0.039(4) -0.014(3) -0.011(3) 0.016(4) C3 0.061(5) 0.064(5) 0.063(5) -0.033(4) -0.030(4) 0.040(4) C4 0.050(4) 0.044(4) 0.048(5) -0.027(3) 0.002(4) 0.004(4) C5 0.066(5) 0.030(4) 0.029(4) -0.007(3) 0.004(3) 0.002(3) C6 0.045(4) 0.026(3) 0.023(3) -0.003(2) -0.002(3) 0.009(3) C7 0.031(3) 0.027(3) 0.023(3) 0.003(3) -0.002(3) -0.005(3) C8 0.042(4) 0.053(5) 0.053(4) -0.017(3) 0.005(3) -0.026(4) C9 0.064(5) 0.083(6) 0.059(5) -0.027(4) 0.003(4) -0.049(5) C10 0.042(4) 0.077(6) 0.045(5) 0.014(4) -0.003(3) -0.021(4) C11 0.036(4) 0.042(4) 0.037(4) 0.004(3) 0.010(3) -0.002(3) C12 0.037(4) 0.032(4) 0.033(4) -0.001(3) 0.005(3) -0.008(3) C13 0.034(3) 0.024(3) 0.023(3) -0.001(3) -0.004(3) 0.008(3) C14 0.033(4) 0.021(3) 0.041(4) -0.002(3) -0.010(3) 0.008(3) C15 0.036(4) 0.033(4) 0.052(4) -0.005(3) -0.018(3) 0.010(3) C16 0.061(5) 0.039(4) 0.052(5) -0.005(3) -0.031(4) 0.017(4) C17 0.072(5) 0.038(4) 0.031(4) 0.000(3) -0.007(4) 0.007(4) C18 0.044(4) 0.036(4) 0.031(4) 0.000(3) -0.004(3) -0.001(3) C19 0.018(3) 0.025(3) 0.033(3) -0.004(3) 0.004(2) 0.003(3) C20 0.038(4) 0.029(4) 0.035(4) -0.005(3) -0.002(3) -0.006(3) C21 0.035(4) 0.031(4) 0.066(5) -0.014(3) -0.004(3) 0.000(3) C22 0.046(4) 0.024(4) 0.063(5) -0.003(3) 0.019(4) -0.001(3) C23 0.039(4) 0.032(4) 0.046(4) 0.003(3) 0.017(3) 0.007(3) C24 0.031(3) 0.028(3) 0.032(3) 0.001(3) 0.004(3) 0.002(2) C25 0.011(3) 0.027(3) 0.023(3) -0.004(2) 0.002(2) -0.006(2) C26 0.033(4) 0.071(5) 0.024(4) -0.001(3) 0.000(3) 0.004(3) C27 0.037(4) 0.085(6) 0.034(4) -0.006(4) 0.012(3) -0.007(4) C28 0.047(4) 0.051(5) 0.027(4) 0.003(3) 0.001(3) -0.022(3) C29 0.039(4) 0.039(4) 0.029(3) 0.006(3) -0.006(3) -0.010(3) C30 0.034(4) 0.032(4) 0.032(4) -0.004(3) 0.002(3) -0.003(3) C31 0.016(3) 0.038(4) 0.022(3) 0.008(3) 0.002(2) -0.004(3) C32 0.022(3) 0.033(3) 0.028(3) 0.005(3) 0.004(2) 0.002(3) C33 0.019(3) 0.044(4) 0.038(4) -0.002(3) -0.005(3) -0.011(3) C34 0.016(3) 0.074(5) 0.034(4) 0.005(3) 0.001(3) -0.006(3) C35 0.021(3) 0.052(4) 0.037(4) 0.005(3) 0.004(3) 0.004(3) C36 0.023(3) 0.034(4) 0.028(3) -0.004(3) 0.003(3) 0.009(3) N1 0.020(2) 0.026(3) 0.026(3) 0.000(2) -0.003(2) -0.004(2) C37 0.021(3) 0.029(3) 0.023(3) 0.004(3) -0.002(2) -0.001(3) C38 0.025(3) 0.043(4) 0.033(4) 0.015(3) 0.007(3) 0.003(3) C39 0.032(4) 0.061(5) 0.027(3) 0.006(3) 0.007(3) 0.001(4) C40 0.020(3) 0.048(4) 0.036(4) -0.005(3) 0.007(3) 0.010(3) C41 0.014(3) 0.035(4) 0.036(4) -0.004(3) 0.001(3) 0.005(3) N2 0.018(2) 0.030(3) 0.027(3) -0.002(2) -0.005(2) -0.002(2) _geom_special_details ; 1) 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. 2) Disordered solvent molecules taken into account with procedure SQUEEZE of program PLATON (see refine_special_details) and therefore not in geometric tables ; 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 Ru N1 2.151(4) . ? Ru N2 2.212(4) . ? Ru P1 2.2868(15) . ? Ru P2 2.2958(14) . ? Ru Cl2 2.4116(14) . ? Ru Cl1 2.4226(13) . ? P1 C13 1.846(3) . ? P1 C7 1.856(3) . ? P1 C1 1.860(3) . ? P2 C19 1.838(3) . ? P2 C31 1.850(3) . ? P2 C25 1.853(3) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C2 H2 0.9500 . ? C3 C4 1.3900 . ? C3 H3 0.9500 . ? C4 C5 1.3900 . ? C4 H4 0.9500 . ? C5 C6 1.3900 . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 C9 1.3900 . ? C8 H8 0.9500 . ? C9 C10 1.3900 . ? C9 H9 0.9500 . ? C10 C11 1.3900 . ? C10 H10 0.9500 . ? C11 C12 1.3900 . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 C15 1.3900 . ? C14 H14 0.9500 . ? C15 C16 1.3900 . ? C15 H15 0.9500 . ? C16 C17 1.3900 . ? C16 H16 0.9500 . ? C17 C18 1.3900 . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 C21 1.3900 . ? C20 H20 0.9500 . ? C21 C22 1.3900 . ? C21 H21 0.9500 . ? C22 C23 1.3900 . ? C22 H22 0.9500 . ? C23 C24 1.3900 . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C26 H26 0.9500 . ? C27 C28 1.3900 . ? C27 H27 0.9500 . ? C28 C29 1.3900 . ? C28 H28 0.9500 . ? C29 C30 1.3900 . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C32 H32 0.9500 . ? C33 C34 1.3900 . ? C33 H33 0.9500 . ? C34 C35 1.3900 . ? C34 H34 0.9500 . ? C35 C36 1.3900 . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? N1 C41 1.348(6) . ? N1 C37 1.344(7) . ? C37 C38 1.364(7) . ? C37 N2 1.447(6) . ? C38 C39 1.387(8) . ? C38 H38 0.9500 . ? C39 C40 1.364(8) . ? C39 H39 0.9500 . ? C40 C41 1.378(8) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? N2 H2A 0.9200 . ? N2 H2B 0.9200 . ? 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 Ru N2 62.34(16) . . ? N1 Ru P1 98.30(12) . . ? N2 Ru P1 160.64(12) . . ? N1 Ru P2 161.30(12) . . ? N2 Ru P2 99.23(12) . . ? P1 Ru P2 100.08(5) . . ? N1 Ru Cl2 85.12(11) . . ? N2 Ru Cl2 79.65(12) . . ? P1 Ru Cl2 99.59(5) . . ? P2 Ru Cl2 88.48(5) . . ? N1 Ru Cl1 88.85(11) . . ? N2 Ru Cl1 82.77(12) . . ? P1 Ru Cl1 97.78(5) . . ? P2 Ru Cl1 92.01(5) . . ? Cl2 Ru Cl1 162.26(5) . . ? C13 P1 C7 102.97(18) . . ? C13 P1 C1 99.28(17) . . ? C7 P1 C1 100.16(18) . . ? C13 P1 Ru 116.71(13) . . ? C7 P1 Ru 122.28(14) . . ? C1 P1 Ru 111.94(13) . . ? C19 P2 C31 100.90(17) . . ? C19 P2 C25 102.18(18) . . ? C31 P2 C25 102.17(17) . . ? C19 P2 Ru 105.46(13) . . ? C31 P2 Ru 120.49(13) . . ? C25 P2 Ru 122.24(13) . . ? C2 C1 C6 120.0 . . ? C2 C1 P1 121.2(2) . . ? C6 C1 P1 118.8(2) . . ? C3 C2 C1 120.0 . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C4 C3 C2 120.0 . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C3 C4 C5 120.0 . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? C6 C5 C4 120.0 . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? C8 C7 C12 120.0 . . ? C8 C7 P1 120.8(2) . . ? C12 C7 P1 119.1(2) . . ? C9 C8 C7 120.0 . . ? C9 C8 H8 120.0 . . ? C7 C8 H8 120.0 . . ? C10 C9 C8 120.0 . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C12 C11 C10 120.0 . . ? C12 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C12 C7 120.0 . . ? C11 C12 H12 120.0 . . ? C7 C12 H12 120.0 . . ? C14 C13 C18 120.0 . . ? C14 C13 P1 116.1(2) . . ? C18 C13 P1 123.8(2) . . ? C13 C14 C15 120.0 . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C16 C15 C14 120.0 . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C16 C17 120.0 . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C18 C17 C16 120.0 . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C13 120.0 . . ? C17 C18 H18 120.0 . . ? C13 C18 H18 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 P2 121.6(2) . . ? C24 C19 P2 118.2(2) . . ? C19 C20 C21 120.0 . . ? C19 C20 H20 120.0 . . ? C21 C20 H20 120.0 . . ? C22 C21 C20 120.0 . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 120.0 . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C22 C23 C24 120.0 . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 C19 120.0 . . ? C23 C24 H24 120.0 . . ? C19 C24 H24 120.0 . . ? C26 C25 C30 120.0 . . ? C26 C25 P2 119.9(2) . . ? C30 C25 P2 120.1(2) . . ? C25 C26 C27 120.0 . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C28 C27 C26 120.0 . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C29 C28 C27 120.0 . . ? C29 C28 H28 120.0 . . ? C27 C28 H28 120.0 . . ? C28 C29 C30 120.0 . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 C25 120.0 . . ? C29 C30 H30 120.0 . . ? C25 C30 H30 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 P2 118.6(2) . . ? C36 C31 P2 121.3(2) . . ? C31 C32 C33 120.0 . . ? C31 C32 H32 120.0 . . ? C33 C32 H32 120.0 . . ? C32 C33 C34 120.0 . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? C35 C34 C33 120.0 . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C34 C35 C36 120.0 . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C35 C36 C31 120.0 . . ? C35 C36 H36 120.0 . . ? C31 C36 H36 120.0 . . ? C41 N1 C37 117.9(5) . . ? C41 N1 Ru 144.2(4) . . ? C37 N1 Ru 97.7(3) . . ? N1 C37 C38 124.4(5) . . ? N1 C37 N2 108.0(4) . . ? C38 C37 N2 127.6(5) . . ? C37 C38 C39 116.7(6) . . ? C37 C38 H38 121.6 . . ? C39 C38 H38 121.6 . . ? C40 C39 C38 120.1(6) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C39 C40 C41 119.9(6) . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? N1 C41 C40 120.8(6) . . ? N1 C41 H41 119.6 . . ? C40 C41 H41 119.6 . . ? C37 N2 Ru 92.0(3) . . ? C37 N2 H2A 113.3 . . ? Ru N2 H2A 113.3 . . ? C37 N2 H2B 113.3 . . ? Ru N2 H2B 113.3 . . ? H2A N2 H2B 110.6 . . ? 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 N1 Ru P1 C13 83.95(18) . . . . ? N2 Ru P1 C13 83.6(4) . . . . ? P2 Ru P1 C13 -92.62(15) . . . . ? Cl2 Ru P1 C13 -2.47(15) . . . . ? Cl1 Ru P1 C13 173.92(14) . . . . ? N1 Ru P1 C7 -148.10(18) . . . . ? N2 Ru P1 C7 -148.4(4) . . . . ? P2 Ru P1 C7 35.33(16) . . . . ? Cl2 Ru P1 C7 125.48(15) . . . . ? Cl1 Ru P1 C7 -58.13(15) . . . . ? N1 Ru P1 C1 -29.45(18) . . . . ? N2 Ru P1 C1 -29.8(4) . . . . ? P2 Ru P1 C1 153.97(14) . . . . ? Cl2 Ru P1 C1 -115.87(14) . . . . ? Cl1 Ru P1 C1 60.52(15) . . . . ? N1 Ru P2 C19 -3.0(4) . . . . ? N2 Ru P2 C19 -12.40(17) . . . . ? P1 Ru P2 C19 166.33(13) . . . . ? Cl2 Ru P2 C19 66.86(13) . . . . ? Cl1 Ru P2 C19 -95.40(13) . . . . ? N1 Ru P2 C31 110.0(4) . . . . ? N2 Ru P2 C31 100.58(18) . . . . ? P1 Ru P2 C31 -80.68(15) . . . . ? Cl2 Ru P2 C31 179.84(15) . . . . ? Cl1 Ru P2 C31 17.58(15) . . . . ? N1 Ru P2 C25 -118.7(4) . . . . ? N2 Ru P2 C25 -128.08(19) . . . . ? P1 Ru P2 C25 50.66(16) . . . . ? Cl2 Ru P2 C25 -48.82(16) . . . . ? Cl1 Ru P2 C25 148.93(16) . . . . ? C13 P1 C1 C2 10.7(3) . . . . ? C7 P1 C1 C2 -94.3(3) . . . . ? Ru P1 C1 C2 134.6(2) . . . . ? C13 P1 C1 C6 -167.8(2) . . . . ? C7 P1 C1 C6 87.1(2) . . . . ? Ru P1 C1 C6 -44.0(2) . . . . ? C6 C1 C2 C3 0.0 . . . . ? P1 C1 C2 C3 -178.5(3) . . . . ? C1 C2 C3 C4 0.0 . . . . ? C2 C3 C4 C5 0.0 . . . . ? C3 C4 C5 C6 0.0 . . . . ? C4 C5 C6 C1 0.0 . . . . ? C2 C1 C6 C5 0.0 . . . . ? P1 C1 C6 C5 178.6(3) . . . . ? C13 P1 C7 C8 -117.0(2) . . . . ? C1 P1 C7 C8 -15.0(3) . . . . ? Ru P1 C7 C8 109.2(2) . . . . ? C13 P1 C7 C12 66.0(3) . . . . ? C1 P1 C7 C12 168.1(2) . . . . ? Ru P1 C7 C12 -67.7(3) . . . . ? C12 C7 C8 C9 0.0 . . . . ? P1 C7 C8 C9 -176.9(3) . . . . ? C7 C8 C9 C10 0.0 . . . . ? C8 C9 C10 C11 0.0 . . . . ? C9 C10 C11 C12 0.0 . . . . ? C10 C11 C12 C7 0.0 . . . . ? C8 C7 C12 C11 0.0 . . . . ? P1 C7 C12 C11 177.0(3) . . . . ? C7 P1 C13 C14 176.3(2) . . . . ? C1 P1 C13 C14 73.6(2) . . . . ? Ru P1 C13 C14 -46.8(2) . . . . ? C7 P1 C13 C18 -0.3(3) . . . . ? C1 P1 C13 C18 -103.1(2) . . . . ? Ru P1 C13 C18 136.53(18) . . . . ? C18 C13 C14 C15 0.0 . . . . ? P1 C13 C14 C15 -176.8(3) . . . . ? C13 C14 C15 C16 0.0 . . . . ? C14 C15 C16 C17 0.0 . . . . ? C15 C16 C17 C18 0.0 . . . . ? C16 C17 C18 C13 0.0 . . . . ? C14 C13 C18 C17 0.0 . . . . ? P1 C13 C18 C17 176.5(3) . . . . ? C31 P2 C19 C20 131.6(2) . . . . ? C25 P2 C19 C20 26.4(2) . . . . ? Ru P2 C19 C20 -102.3(2) . . . . ? C31 P2 C19 C24 -52.6(2) . . . . ? C25 P2 C19 C24 -157.7(2) . . . . ? Ru P2 C19 C24 73.5(2) . . . . ? C24 C19 C20 C21 0.0 . . . . ? P2 C19 C20 C21 175.8(3) . . . . ? C19 C20 C21 C22 0.0 . . . . ? C20 C21 C22 C23 0.0 . . . . ? C21 C22 C23 C24 0.0 . . . . ? C22 C23 C24 C19 0.0 . . . . ? C20 C19 C24 C23 0.0 . . . . ? P2 C19 C24 C23 -175.9(3) . . . . ? C19 P2 C25 C26 71.7(2) . . . . ? C31 P2 C25 C26 -32.4(2) . . . . ? Ru P2 C25 C26 -170.95(17) . . . . ? C19 P2 C25 C30 -108.0(2) . . . . ? C31 P2 C25 C30 147.9(2) . . . . ? Ru P2 C25 C30 9.3(3) . . . . ? C30 C25 C26 C27 0.0 . . . . ? P2 C25 C26 C27 -179.7(3) . . . . ? C25 C26 C27 C28 0.0 . . . . ? C26 C27 C28 C29 0.0 . . . . ? C27 C28 C29 C30 0.0 . . . . ? C28 C29 C30 C25 0.0 . . . . ? C26 C25 C30 C29 0.0 . . . . ? P2 C25 C30 C29 179.7(3) . . . . ? C19 P2 C31 C32 154.9(2) . . . . ? C25 P2 C31 C32 -100.0(2) . . . . ? Ru P2 C31 C32 39.5(2) . . . . ? C19 P2 C31 C36 -28.7(2) . . . . ? C25 P2 C31 C36 76.5(2) . . . . ? Ru P2 C31 C36 -144.04(16) . . . . ? C36 C31 C32 C33 0.0 . . . . ? P2 C31 C32 C33 176.5(3) . . . . ? C31 C32 C33 C34 0.0 . . . . ? C32 C33 C34 C35 0.0 . . . . ? C33 C34 C35 C36 0.0 . . . . ? C34 C35 C36 C31 0.0 . . . . ? C32 C31 C36 C35 0.0 . . . . ? P2 C31 C36 C35 -176.4(3) . . . . ? N2 Ru N1 C41 175.3(6) . . . . ? P1 Ru N1 C41 -4.6(6) . . . . ? P2 Ru N1 C41 164.8(4) . . . . ? Cl2 Ru N1 C41 94.4(6) . . . . ? Cl1 Ru N1 C41 -102.3(6) . . . . ? N2 Ru N1 C37 0.6(3) . . . . ? P1 Ru N1 C37 -179.2(3) . . . . ? P2 Ru N1 C37 -9.8(6) . . . . ? Cl2 Ru N1 C37 -80.2(3) . . . . ? Cl1 Ru N1 C37 83.1(3) . . . . ? C41 N1 C37 C38 3.0(8) . . . . ? Ru N1 C37 C38 179.5(5) . . . . ? C41 N1 C37 N2 -177.4(4) . . . . ? Ru N1 C37 N2 -0.9(4) . . . . ? N1 C37 C38 C39 -3.3(9) . . . . ? N2 C37 C38 C39 177.1(5) . . . . ? C37 C38 C39 C40 0.9(9) . . . . ? C38 C39 C40 C41 1.6(9) . . . . ? C37 N1 C41 C40 -0.2(8) . . . . ? Ru N1 C41 C40 -174.2(4) . . . . ? C39 C40 C41 N1 -2.0(9) . . . . ? N1 C37 N2 Ru 0.9(4) . . . . ? C38 C37 N2 Ru -179.5(5) . . . . ? N1 Ru N2 C37 -0.6(3) . . . . ? P1 Ru N2 C37 -0.2(5) . . . . ? P2 Ru N2 C37 176.0(3) . . . . ? Cl2 Ru N2 C37 89.3(3) . . . . ? Cl1 Ru N2 C37 -93.1(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2A Cl1 0.92 2.61 3.371(4) 141.0 5_665 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.820 _refine_diff_density_min -0.706 _refine_diff_density_rms 0.104 #===END