# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1927 data_cpd1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H38.50 F12 N7.50 P2 Ru' _chemical_formula_weight 907.20 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 'A 2/n' 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+1' '-x, -y, -z' 'x+1/2, -y, z+1/2' '-x, -y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1' _cell_length_a 15.4749(13) _cell_length_b 11.6232(6) _cell_length_c 41.920(4) _cell_angle_alpha 90.00 _cell_angle_beta 97.861(10) _cell_angle_gamma 90.00 _cell_volume 7469.3(10) _cell_formula_units_Z 8 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 5000 _cell_measurement_theta_min 1.96 _cell_measurement_theta_max 25.89 _exptl_crystal_description block _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.613 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3672 _exptl_absorpt_coefficient_mu 0.600 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE Image Plate Diffraction System' _diffrn_measurement_method 'phi rotation scans' _diffrn_detector_area_resol_mean 0.81\%A _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 28119 _diffrn_reflns_av_R_equivalents 0.0971 _diffrn_reflns_av_sigmaI/netI 0.1434 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 25.89 _reflns_number_total 7224 _reflns_number_gt 3735 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE (Stoe & Cie GmbH, Darmstadt,1997)' _computing_cell_refinement 'CELL (Stoe & Cie GmbH, Darmstadt,1997)' _computing_data_reduction 'INTEGRATE (Stoe & Cie GmbH,Darmstadt, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON/PLUTON (Spek, 1990)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^] 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 'riding atoms' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000044(16) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7224 _refine_ls_number_parameters 496 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1051 _refine_ls_R_factor_gt 0.0426 _refine_ls_wR_factor_ref 0.0853 _refine_ls_wR_factor_gt 0.0753 _refine_ls_goodness_of_fit_ref 0.757 _refine_ls_restrained_S_all 0.757 _refine_ls_shift/su_max 0.013 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.23898(2) 0.52018(3) 0.132548(8) 0.02765(11) Uani 1 d . . . N1 N 0.2735(2) 0.3464(3) 0.12231(8) 0.0340(9) Uani 1 d . . . N2 N 0.1887(2) 0.4320(3) 0.16950(8) 0.0325(9) Uani 1 d . . . N3 N 0.34941(19) 0.5102(3) 0.16571(7) 0.0283(8) Uani 1 d . . . N4 N 0.2991(2) 0.6138(3) 0.09755(8) 0.0296(9) Uani 1 d . . . N5 N 0.13302(19) 0.5238(3) 0.09668(7) 0.0281(8) Uani 1 d . . . N6 N 0.1934(2) 0.6848(3) 0.14044(8) 0.0315(9) Uani 1 d . . . C1 C 0.2701(3) 0.3135(4) 0.08759(11) 0.0380(12) Uani 1 d . . . H1A H 0.2117 0.3315 0.0766 0.046 Uiso 1 calc R . . H1B H 0.3115 0.3620 0.0780 0.046 Uiso 1 calc R . . C2 C 0.2896(4) 0.1899(4) 0.08070(12) 0.0582(16) Uani 1 d . . . H2A H 0.3445 0.1678 0.0932 0.087 Uiso 1 calc R . . H2B H 0.2937 0.1810 0.0579 0.087 Uiso 1 calc R . . H2C H 0.2433 0.1413 0.0865 0.087 Uiso 1 calc R . . C3 C 0.2082(3) 0.2723(4) 0.13580(11) 0.0397(13) Uani 1 d . . . H3A H 0.1541 0.2702 0.1207 0.048 Uiso 1 calc R . . H3B H 0.2308 0.1936 0.1385 0.048 Uiso 1 calc R . . C4 C 0.1893(3) 0.3167(5) 0.16749(11) 0.0402(12) Uani 1 d . . . C5 C 0.1755(3) 0.2444(5) 0.19255(12) 0.0477(13) Uani 1 d . . . H5 H 0.1770 0.1641 0.1901 0.057 Uiso 1 calc R . . C6 C 0.1593(3) 0.2935(6) 0.22121(12) 0.0559(16) Uani 1 d . . . H6 H 0.1483 0.2471 0.2386 0.067 Uiso 1 calc R . . C7 C 0.1597(3) 0.4109(6) 0.22382(12) 0.0525(15) Uani 1 d . . . H7 H 0.1490 0.4460 0.2431 0.063 Uiso 1 calc R . . C8 C 0.1759(2) 0.4771(5) 0.19819(10) 0.0425(12) Uani 1 d . . . H8 H 0.1783 0.5574 0.2007 0.051 Uiso 1 calc R . . C9 C 0.3647(3) 0.3253(4) 0.13993(10) 0.0367(11) Uani 1 d . . . H9A H 0.3678 0.2467 0.1485 0.044 Uiso 1 calc R . . H9B H 0.4067 0.3313 0.1245 0.044 Uiso 1 calc R . . C10 C 0.3900(3) 0.4067(4) 0.16673(10) 0.0326(11) Uani 1 d . . . C11 C 0.4570(3) 0.3800(4) 0.19127(11) 0.0451(13) Uani 1 d . . . H11 H 0.4839 0.3073 0.1920 0.054 Uiso 1 calc R . . C12 C 0.4837(3) 0.4615(5) 0.21451(11) 0.0502(14) Uani 1 d . . . H12 H 0.5294 0.4452 0.2310 0.060 Uiso 1 calc R . . C13 C 0.4429(3) 0.5663(5) 0.21329(11) 0.0447(13) Uani 1 d . . . H13 H 0.4607 0.6225 0.2290 0.054 Uiso 1 calc R . . C14 C 0.3759(3) 0.5888(4) 0.18901(10) 0.0354(11) Uani 1 d . . . H14 H 0.3477 0.6605 0.1885 0.042 Uiso 1 calc R . . C15 C 0.3893(2) 0.5778(4) 0.09266(10) 0.0341(11) Uani 1 d . . . H15A H 0.3863 0.4988 0.0844 0.041 Uiso 1 calc R . . H15B H 0.4255 0.5765 0.1138 0.041 Uiso 1 calc R . . C16 C 0.4357(3) 0.6513(4) 0.07005(11) 0.0491(13) Uani 1 d . . . H16A H 0.3988 0.6591 0.0495 0.074 Uiso 1 calc R . . H16B H 0.4901 0.6146 0.0668 0.074 Uiso 1 calc R . . H16C H 0.4478 0.7268 0.0795 0.074 Uiso 1 calc R . . C17 C 0.2405(3) 0.6058(4) 0.06591(10) 0.0345(11) Uani 1 d . . . H17A H 0.2644 0.5481 0.0525 0.041 Uiso 1 calc R . . H17B H 0.2410 0.6800 0.0548 0.041 Uiso 1 calc R . . C18 C 0.1477(3) 0.5746(4) 0.06882(10) 0.0282(10) Uani 1 d . . . C19 C 0.0825(3) 0.5903(4) 0.04342(10) 0.0361(11) Uani 1 d . . . H19 H 0.0946 0.6235 0.0241 0.043 Uiso 1 calc R . . C20 C -0.0011(3) 0.5563(4) 0.04685(12) 0.0441(13) Uani 1 d . . . H20 H -0.0466 0.5654 0.0297 0.053 Uiso 1 calc R . . C21 C -0.0174(3) 0.5093(4) 0.07528(11) 0.0440(13) Uani 1 d . . . H21 H -0.0744 0.4879 0.0781 0.053 Uiso 1 calc R . . C22 C 0.0503(3) 0.4934(4) 0.09981(10) 0.0396(12) Uani 1 d . . . H22 H 0.0387 0.4605 0.1193 0.048 Uiso 1 calc R . . C23 C 0.3048(3) 0.7359(4) 0.10952(11) 0.0379(12) Uani 1 d . . . H23A H 0.3562 0.7441 0.1258 0.046 Uiso 1 calc R . . H23B H 0.3121 0.7875 0.0916 0.046 Uiso 1 calc R . . C24 C 0.2255(3) 0.7706(4) 0.12373(10) 0.0341(12) Uani 1 d . . . C25 C 0.1894(3) 0.8769(4) 0.12064(12) 0.0470(13) Uani 1 d . . . H25 H 0.2131 0.9334 0.1083 0.056 Uiso 1 calc R . . C26 C 0.1186(3) 0.9013(5) 0.13547(13) 0.0538(15) Uani 1 d . . . H26 H 0.0941 0.9754 0.1341 0.065 Uiso 1 calc R . . C27 C 0.0838(3) 0.8168(5) 0.15228(13) 0.0523(14) Uani 1 d . . . H27 H 0.0346 0.8317 0.1625 0.063 Uiso 1 calc R . . C28 C 0.1214(3) 0.7095(4) 0.15418(10) 0.0415(12) Uani 1 d . . . H28 H 0.0962 0.6512 0.1654 0.050 Uiso 1 calc R . . N30 N -0.0268(3) 0.8390(5) -0.08628(13) 0.0785(16) Uani 1 d . . . C31 C -0.0336(3) 0.8222(5) -0.06006(17) 0.0614(16) Uani 1 d . . . C32 C -0.0423(4) 0.8010(6) -0.02663(14) 0.088(2) Uani 1 d . . . H32A H -0.0549 0.8727 -0.0164 0.132 Uiso 1 calc R . . H32B H 0.0117 0.7689 -0.0157 0.132 Uiso 1 calc R . . H32C H -0.0896 0.7470 -0.0254 0.132 Uiso 1 calc R . . N40 N 0.2500 0.6937(10) 0.2500 0.132(4) Uani 1 d S . . C41 C 0.269(2) 0.7859(13) 0.2557(6) 0.078(8) Uani 0.50 d P . . C42 C 0.2936(10) 0.8988(14) 0.2629(3) 0.120(7) Uani 0.50 d P . . P1 P 0.21798(9) 0.91389(14) 0.01146(3) 0.0484(4) Uani 1 d . . . F11 F 0.1500(2) 0.9382(3) -0.01968(8) 0.0936(12) Uani 1 d . . . F12 F 0.2872(2) 0.8969(4) -0.01190(9) 0.1230(16) Uani 1 d . . . F13 F 0.1915(4) 0.7859(4) 0.00808(12) 0.162(2) Uani 1 d . . . F14 F 0.2855(2) 0.8895(4) 0.04180(8) 0.1214(17) Uani 1 d . . . F15 F 0.1481(3) 0.9246(7) 0.03287(11) 0.196(3) Uani 1 d . . . F16 F 0.2440(4) 1.0390(4) 0.01199(9) 0.165(2) Uani 1 d . . . P2 P 0.40211(7) 0.98294(13) 0.18303(3) 0.0454(3) Uani 1 d . . . F21 F 0.3310(3) 1.0418(3) 0.15933(12) 0.145(2) Uani 1 d . . . F22 F 0.4292(3) 0.9067(4) 0.15577(10) 0.1223(16) Uani 1 d . . . F23 F 0.3341(2) 0.8870(3) 0.18857(8) 0.0839(11) Uani 1 d . . . F24 F 0.4743(3) 0.9263(3) 0.20747(10) 0.1215(16) Uani 1 d . . . F25 F 0.3782(3) 1.0594(5) 0.21064(12) 0.156(2) Uani 1 d . . . F26 F 0.4713(2) 1.0776(3) 0.17575(8) 0.0897(11) Uani 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 0.02648(17) 0.0301(2) 0.02539(17) -0.0016(2) -0.00002(12) 0.00191(19) N1 0.032(2) 0.035(2) 0.035(2) -0.0031(19) 0.0030(17) 0.0047(18) N2 0.0236(19) 0.043(3) 0.031(2) -0.0006(18) 0.0030(16) -0.0051(17) N3 0.0283(18) 0.035(3) 0.0225(17) 0.0021(18) 0.0050(14) -0.0054(18) N4 0.032(2) 0.030(2) 0.026(2) 0.0006(17) -0.0004(16) -0.0008(16) N5 0.0273(18) 0.028(2) 0.0281(18) 0.0031(18) -0.0014(14) -0.0019(17) N6 0.030(2) 0.035(3) 0.028(2) -0.0058(18) -0.0020(17) 0.0064(18) C1 0.042(3) 0.032(3) 0.040(3) -0.005(2) 0.005(2) 0.004(2) C2 0.086(4) 0.039(4) 0.048(3) -0.018(3) 0.001(3) 0.013(3) C3 0.035(3) 0.035(3) 0.047(3) 0.006(2) -0.002(2) -0.003(2) C4 0.030(3) 0.049(4) 0.040(3) 0.011(3) 0.001(2) -0.006(2) C5 0.037(3) 0.051(4) 0.053(3) 0.018(3) -0.002(2) -0.010(2) C6 0.043(3) 0.083(5) 0.042(3) 0.023(3) 0.005(3) -0.006(3) C7 0.034(3) 0.088(5) 0.036(3) 0.002(3) 0.006(2) 0.002(3) C8 0.032(2) 0.063(3) 0.033(2) -0.001(3) 0.0049(19) 0.002(3) C9 0.030(2) 0.035(3) 0.045(3) 0.000(2) 0.003(2) 0.006(2) C10 0.025(2) 0.037(3) 0.036(3) 0.003(2) 0.007(2) 0.002(2) C11 0.036(3) 0.053(4) 0.043(3) 0.001(3) -0.005(2) 0.012(2) C12 0.033(3) 0.076(5) 0.037(3) 0.008(3) -0.009(2) 0.000(3) C13 0.036(3) 0.067(4) 0.027(3) -0.004(2) -0.006(2) -0.006(3) C14 0.035(3) 0.038(3) 0.033(3) -0.001(2) 0.008(2) -0.007(2) C15 0.025(2) 0.036(3) 0.041(3) 0.005(2) 0.001(2) -0.005(2) C16 0.039(3) 0.059(4) 0.051(3) 0.013(3) 0.010(2) 0.002(3) C17 0.035(3) 0.038(3) 0.030(2) -0.001(2) 0.001(2) -0.002(2) C18 0.030(2) 0.019(2) 0.035(3) -0.005(2) 0.002(2) 0.0012(19) C19 0.038(3) 0.036(3) 0.033(3) 0.001(2) 0.001(2) -0.002(2) C20 0.037(3) 0.046(4) 0.045(3) 0.006(2) -0.010(2) -0.001(2) C21 0.024(2) 0.048(4) 0.058(3) 0.005(3) -0.003(2) -0.005(2) C22 0.035(2) 0.044(4) 0.042(2) 0.003(2) 0.0101(19) 0.000(2) C23 0.045(3) 0.030(3) 0.037(3) -0.003(2) 0.002(2) -0.007(2) C24 0.035(3) 0.034(3) 0.031(3) -0.006(2) -0.003(2) -0.005(2) C25 0.052(3) 0.029(3) 0.056(3) -0.006(3) -0.003(3) 0.003(3) C26 0.048(3) 0.043(4) 0.065(4) -0.016(3) -0.012(3) 0.013(3) C27 0.038(3) 0.061(4) 0.057(4) -0.016(3) 0.003(3) 0.012(3) C28 0.039(3) 0.050(4) 0.035(3) -0.004(2) 0.002(2) 0.010(2) N30 0.066(3) 0.101(5) 0.069(4) -0.005(3) 0.010(3) -0.020(3) C31 0.046(3) 0.064(4) 0.072(4) 0.001(4) 0.000(3) -0.014(3) C32 0.067(4) 0.122(6) 0.072(5) 0.018(4) 0.001(3) -0.008(4) N40 0.213(12) 0.112(9) 0.081(7) 0.000 0.048(7) 0.000 C41 0.13(3) 0.075(9) 0.037(17) -0.019(9) 0.026(12) 0.003(11) C42 0.170(18) 0.114(13) 0.096(13) -0.050(10) 0.086(11) -0.080(11) P1 0.0529(9) 0.0481(10) 0.0428(8) 0.0123(7) 0.0017(7) -0.0113(7) F11 0.071(2) 0.128(3) 0.076(2) 0.048(2) -0.0140(17) -0.023(2) F12 0.096(3) 0.189(5) 0.089(3) 0.036(3) 0.030(2) 0.048(3) F13 0.242(6) 0.086(3) 0.136(4) 0.050(3) -0.056(4) -0.063(4) F14 0.081(3) 0.180(4) 0.089(3) 0.088(3) -0.040(2) -0.053(3) F15 0.113(4) 0.403(10) 0.085(3) 0.054(4) 0.060(3) 0.046(4) F16 0.338(7) 0.064(3) 0.076(3) 0.004(2) -0.030(4) -0.060(4) P2 0.0424(7) 0.0449(9) 0.0462(7) -0.0019(7) -0.0034(6) -0.0037(7) F21 0.110(3) 0.077(3) 0.214(5) 0.059(3) -0.102(3) -0.024(2) F22 0.116(3) 0.140(4) 0.122(3) -0.079(3) 0.056(3) -0.046(3) F23 0.081(2) 0.092(3) 0.080(2) 0.010(2) 0.0153(19) -0.033(2) F24 0.117(3) 0.106(3) 0.119(3) 0.040(3) -0.064(3) -0.012(2) F25 0.129(4) 0.185(5) 0.163(4) -0.113(4) 0.055(3) -0.020(3) F26 0.073(2) 0.090(3) 0.100(3) 0.007(2) -0.0101(19) -0.038(2) _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 N3 2.053(3) . ? Ru1 N5 2.068(3) . ? Ru1 N6 2.082(4) . ? Ru1 N2 2.094(3) . ? Ru1 N4 2.139(3) . ? Ru1 N1 2.148(4) . ? N1 C1 1.499(5) . ? N1 C3 1.496(5) . ? N1 C9 1.520(5) . ? N2 C4 1.344(6) . ? N2 C8 1.350(5) . ? N3 C10 1.355(5) . ? N3 C14 1.360(5) . ? N4 C15 1.498(5) . ? N4 C17 1.503(5) . ? N4 C23 1.504(5) . ? N5 C22 1.352(5) . ? N5 C18 1.355(5) . ? N6 C24 1.351(5) . ? N6 C28 1.353(5) . ? C1 C2 1.504(6) . ? C3 C4 1.491(6) . ? C4 C5 1.384(6) . ? C5 C6 1.383(7) . ? C6 C7 1.369(7) . ? C7 C8 1.372(6) . ? C9 C10 1.481(6) . ? C10 C11 1.392(6) . ? C11 C12 1.381(6) . ? C12 C13 1.369(7) . ? C13 C14 1.375(6) . ? C15 C16 1.526(6) . ? C17 C18 1.502(5) . ? C18 C19 1.376(5) . ? C19 C20 1.378(6) . ? C20 C21 1.365(6) . ? C21 C22 1.376(5) . ? C23 C24 1.491(6) . ? C24 C25 1.355(6) . ? C25 C26 1.361(7) . ? C26 C27 1.362(7) . ? C27 C28 1.373(6) . ? N30 C31 1.135(7) . ? C31 C32 1.447(8) . ? N40 C41 1.127(16) . ? N40 C41 1.127(16) 2 ? C41 C41 0.69(4) 2 ? C41 C42 1.390(19) . ? C41 C42 1.75(2) 2 ? C42 C42 1.61(3) 2 ? C42 C41 1.75(2) 2 ? P1 F15 1.502(4) . ? P1 F16 1.508(4) . ? P1 F13 1.544(4) . ? P1 F14 1.558(3) . ? P1 F12 1.560(4) . ? P1 F11 1.586(3) . ? P2 F21 1.539(3) . ? P2 F25 1.543(4) . ? P2 F22 1.549(4) . ? P2 F24 1.555(3) . ? P2 F23 1.572(3) . ? P2 F26 1.594(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ru1 N5 175.61(13) . . ? N3 Ru1 N6 102.31(14) . . ? N5 Ru1 N6 81.04(13) . . ? N3 Ru1 N2 80.26(12) . . ? N5 Ru1 N2 102.11(13) . . ? N6 Ru1 N2 99.42(15) . . ? N3 Ru1 N4 95.36(12) . . ? N5 Ru1 N4 82.35(13) . . ? N6 Ru1 N4 80.22(14) . . ? N2 Ru1 N4 175.44(13) . . ? N3 Ru1 N1 82.82(14) . . ? N5 Ru1 N1 93.93(13) . . ? N6 Ru1 N1 174.50(13) . . ? N2 Ru1 N1 79.38(14) . . ? N4 Ru1 N1 101.41(13) . . ? C1 N1 C3 106.5(3) . . ? C1 N1 C9 109.8(3) . . ? C3 N1 C9 110.7(3) . . ? C1 N1 Ru1 117.2(3) . . ? C3 N1 Ru1 105.4(3) . . ? C9 N1 Ru1 107.1(2) . . ? C4 N2 C8 116.5(4) . . ? C4 N2 Ru1 115.8(3) . . ? C8 N2 Ru1 125.7(3) . . ? C10 N3 C14 118.7(4) . . ? C10 N3 Ru1 114.3(3) . . ? C14 N3 Ru1 126.2(3) . . ? C15 N4 C17 108.8(3) . . ? C15 N4 C23 107.2(3) . . ? C17 N4 C23 110.7(3) . . ? C15 N4 Ru1 116.9(2) . . ? C17 N4 Ru1 107.9(2) . . ? C23 N4 Ru1 105.2(2) . . ? C22 N5 C18 118.1(3) . . ? C22 N5 Ru1 126.3(3) . . ? C18 N5 Ru1 115.2(2) . . ? C24 N6 C28 116.5(4) . . ? C24 N6 Ru1 116.0(3) . . ? C28 N6 Ru1 125.4(3) . . ? C2 C1 N1 116.7(4) . . ? C4 C3 N1 111.3(4) . . ? N2 C4 C5 123.7(5) . . ? N2 C4 C3 113.9(4) . . ? C5 C4 C3 122.4(5) . . ? C6 C5 C4 118.3(5) . . ? C7 C6 C5 118.7(5) . . ? C6 C7 C8 119.7(5) . . ? N2 C8 C7 123.0(5) . . ? C10 C9 N1 113.4(3) . . ? N3 C10 C11 121.1(4) . . ? N3 C10 C9 118.0(4) . . ? C11 C10 C9 120.8(4) . . ? C12 C11 C10 119.3(5) . . ? C13 C12 C11 119.5(4) . . ? C12 C13 C14 119.6(4) . . ? N3 C14 C13 121.8(4) . . ? N4 C15 C16 117.1(4) . . ? N4 C17 C18 114.3(3) . . ? N5 C18 C19 122.2(4) . . ? N5 C18 C17 116.7(3) . . ? C19 C18 C17 120.9(4) . . ? C20 C19 C18 118.7(4) . . ? C21 C20 C19 119.6(4) . . ? C20 C21 C22 119.6(4) . . ? N5 C22 C21 121.8(4) . . ? C24 C23 N4 112.0(4) . . ? N6 C24 C25 123.1(4) . . ? N6 C24 C23 112.9(4) . . ? C25 C24 C23 124.0(5) . . ? C26 C25 C24 119.6(5) . . ? C25 C26 C27 119.1(5) . . ? C26 C27 C28 119.4(5) . . ? N6 C28 C27 122.3(5) . . ? N30 C31 C32 179.9(5) . . ? C41 N40 C41 36(2) . 2 ? C41 C41 N40 72.1(10) 2 . ? C41 C41 C42 109.3(11) 2 . ? N40 C41 C42 179(3) . . ? C41 C41 C42 48.7(9) 2 2 ? N40 C41 C42 120.7(17) . 2 ? C42 C41 C42 60.6(14) . 2 ? C41 C42 C42 70.7(11) . 2 ? C41 C42 C41 22.0(14) . 2 ? C42 C42 C41 48.7(9) 2 2 ? F15 P1 F16 97.1(4) . . ? F15 P1 F13 86.0(4) . . ? F16 P1 F13 175.6(3) . . ? F15 P1 F14 89.1(2) . . ? F16 P1 F14 90.9(2) . . ? F13 P1 F14 92.3(2) . . ? F15 P1 F12 176.5(3) . . ? F16 P1 F12 85.8(3) . . ? F13 P1 F12 90.9(3) . . ? F14 P1 F12 92.7(2) . . ? F15 P1 F11 91.5(2) . . ? F16 P1 F11 89.2(2) . . ? F13 P1 F11 87.6(2) . . ? F14 P1 F11 179.3(2) . . ? F12 P1 F11 86.6(2) . . ? F21 P2 F25 90.3(3) . . ? F21 P2 F22 91.1(3) . . ? F25 P2 F22 178.1(2) . . ? F21 P2 F24 178.6(3) . . ? F25 P2 F24 88.5(3) . . ? F22 P2 F24 90.1(3) . . ? F21 P2 F23 88.6(2) . . ? F25 P2 F23 93.6(2) . . ? F22 P2 F23 87.6(2) . . ? F24 P2 F23 92.2(2) . . ? F21 P2 F26 90.5(2) . . ? F25 P2 F26 89.0(2) . . ? F22 P2 F26 89.8(2) . . ? F24 P2 F26 88.7(2) . . ? F23 P2 F26 177.2(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 N3 Ru1 N1 C1 -134.3(3) . . . . ? N5 Ru1 N1 C1 42.7(3) . . . . ? N6 Ru1 N1 C1 66.5(16) . . . . ? N2 Ru1 N1 C1 144.3(3) . . . . ? N4 Ru1 N1 C1 -40.2(3) . . . . ? N3 Ru1 N1 C3 107.5(3) . . . . ? N5 Ru1 N1 C3 -75.5(3) . . . . ? N6 Ru1 N1 C3 -51.7(16) . . . . ? N2 Ru1 N1 C3 26.1(2) . . . . ? N4 Ru1 N1 C3 -158.5(2) . . . . ? N3 Ru1 N1 C9 -10.5(2) . . . . ? N5 Ru1 N1 C9 166.6(3) . . . . ? N6 Ru1 N1 C9 -169.7(14) . . . . ? N2 Ru1 N1 C9 -91.8(3) . . . . ? N4 Ru1 N1 C9 83.6(3) . . . . ? N3 Ru1 N2 C4 -93.0(3) . . . . ? N5 Ru1 N2 C4 83.2(3) . . . . ? N6 Ru1 N2 C4 166.0(3) . . . . ? N4 Ru1 N2 C4 -109.0(18) . . . . ? N1 Ru1 N2 C4 -8.6(3) . . . . ? N3 Ru1 N2 C8 70.1(3) . . . . ? N5 Ru1 N2 C8 -113.7(3) . . . . ? N6 Ru1 N2 C8 -30.9(3) . . . . ? N4 Ru1 N2 C8 54.1(19) . . . . ? N1 Ru1 N2 C8 154.5(3) . . . . ? N5 Ru1 N3 C10 -43.8(19) . . . . ? N6 Ru1 N3 C10 176.7(3) . . . . ? N2 Ru1 N3 C10 79.1(3) . . . . ? N4 Ru1 N3 C10 -102.2(3) . . . . ? N1 Ru1 N3 C10 -1.3(3) . . . . ? N5 Ru1 N3 C14 146.8(16) . . . . ? N6 Ru1 N3 C14 7.4(3) . . . . ? N2 Ru1 N3 C14 -90.3(3) . . . . ? N4 Ru1 N3 C14 88.5(3) . . . . ? N1 Ru1 N3 C14 -170.6(3) . . . . ? N3 Ru1 N4 C15 41.0(3) . . . . ? N5 Ru1 N4 C15 -135.3(3) . . . . ? N6 Ru1 N4 C15 142.6(3) . . . . ? N2 Ru1 N4 C15 56.7(19) . . . . ? N1 Ru1 N4 C15 -42.8(3) . . . . ? N3 Ru1 N4 C17 164.0(3) . . . . ? N5 Ru1 N4 C17 -12.3(3) . . . . ? N6 Ru1 N4 C17 -94.4(3) . . . . ? N2 Ru1 N4 C17 180(31) . . . . ? N1 Ru1 N4 C17 80.2(3) . . . . ? N3 Ru1 N4 C23 -77.9(3) . . . . ? N5 Ru1 N4 C23 105.9(3) . . . . ? N6 Ru1 N4 C23 23.7(2) . . . . ? N2 Ru1 N4 C23 -62.1(18) . . . . ? N1 Ru1 N4 C23 -161.6(2) . . . . ? N3 Ru1 N5 C22 132.0(17) . . . . ? N6 Ru1 N5 C22 -87.9(4) . . . . ? N2 Ru1 N5 C22 9.9(4) . . . . ? N4 Ru1 N5 C22 -169.2(4) . . . . ? N1 Ru1 N5 C22 89.8(4) . . . . ? N3 Ru1 N5 C18 -56.2(19) . . . . ? N6 Ru1 N5 C18 83.8(3) . . . . ? N2 Ru1 N5 C18 -178.4(3) . . . . ? N4 Ru1 N5 C18 2.6(3) . . . . ? N1 Ru1 N5 C18 -98.4(3) . . . . ? N3 Ru1 N6 C24 87.9(3) . . . . ? N5 Ru1 N6 C24 -89.2(3) . . . . ? N2 Ru1 N6 C24 169.9(3) . . . . ? N4 Ru1 N6 C24 -5.5(3) . . . . ? N1 Ru1 N6 C24 -113.2(15) . . . . ? N3 Ru1 N6 C28 -108.9(3) . . . . ? N5 Ru1 N6 C28 74.0(3) . . . . ? N2 Ru1 N6 C28 -26.9(3) . . . . ? N4 Ru1 N6 C28 157.7(3) . . . . ? N1 Ru1 N6 C28 50.0(16) . . . . ? C3 N1 C1 C2 -59.1(5) . . . . ? C9 N1 C1 C2 60.8(5) . . . . ? Ru1 N1 C1 C2 -176.8(3) . . . . ? C1 N1 C3 C4 -165.6(4) . . . . ? C9 N1 C3 C4 75.2(4) . . . . ? Ru1 N1 C3 C4 -40.4(4) . . . . ? C8 N2 C4 C5 1.8(6) . . . . ? Ru1 N2 C4 C5 166.5(3) . . . . ? C8 N2 C4 C3 -177.0(3) . . . . ? Ru1 N2 C4 C3 -12.3(5) . . . . ? N1 C3 C4 N2 36.4(5) . . . . ? N1 C3 C4 C5 -142.5(4) . . . . ? N2 C4 C5 C6 0.5(7) . . . . ? C3 C4 C5 C6 179.3(4) . . . . ? C4 C5 C6 C7 -1.5(7) . . . . ? C5 C6 C7 C8 0.0(7) . . . . ? C4 N2 C8 C7 -3.4(6) . . . . ? Ru1 N2 C8 C7 -166.4(3) . . . . ? C6 C7 C8 N2 2.5(7) . . . . ? C1 N1 C9 C10 148.5(4) . . . . ? C3 N1 C9 C10 -94.2(4) . . . . ? Ru1 N1 C9 C10 20.2(4) . . . . ? C14 N3 C10 C11 0.7(6) . . . . ? Ru1 N3 C10 C11 -169.5(3) . . . . ? C14 N3 C10 C9 -175.7(4) . . . . ? Ru1 N3 C10 C9 14.1(5) . . . . ? N1 C9 C10 N3 -23.8(5) . . . . ? N1 C9 C10 C11 159.7(4) . . . . ? N3 C10 C11 C12 -1.4(7) . . . . ? C9 C10 C11 C12 174.9(4) . . . . ? C10 C11 C12 C13 1.0(7) . . . . ? C11 C12 C13 C14 0.2(7) . . . . ? C10 N3 C14 C13 0.4(6) . . . . ? Ru1 N3 C14 C13 169.4(3) . . . . ? C12 C13 C14 N3 -0.9(7) . . . . ? C17 N4 C15 C16 63.0(5) . . . . ? C23 N4 C15 C16 -56.7(5) . . . . ? Ru1 N4 C15 C16 -174.5(3) . . . . ? C15 N4 C17 C18 147.8(4) . . . . ? C23 N4 C17 C18 -94.6(4) . . . . ? Ru1 N4 C17 C18 20.0(4) . . . . ? C22 N5 C18 C19 -3.4(6) . . . . ? Ru1 N5 C18 C19 -175.8(3) . . . . ? C22 N5 C18 C17 -179.1(4) . . . . ? Ru1 N5 C18 C17 8.4(5) . . . . ? N4 C17 C18 N5 -19.7(5) . . . . ? N4 C17 C18 C19 164.5(4) . . . . ? N5 C18 C19 C20 2.0(6) . . . . ? C17 C18 C19 C20 177.6(4) . . . . ? C18 C19 C20 C21 0.7(7) . . . . ? C19 C20 C21 C22 -1.8(7) . . . . ? C18 N5 C22 C21 2.1(6) . . . . ? Ru1 N5 C22 C21 173.7(3) . . . . ? C20 C21 C22 N5 0.4(7) . . . . ? C15 N4 C23 C24 -164.3(3) . . . . ? C17 N4 C23 C24 77.1(4) . . . . ? Ru1 N4 C23 C24 -39.1(4) . . . . ? C28 N6 C24 C25 0.5(6) . . . . ? Ru1 N6 C24 C25 165.2(3) . . . . ? C28 N6 C24 C23 179.9(4) . . . . ? Ru1 N6 C24 C23 -15.4(4) . . . . ? N4 C23 C24 N6 37.5(5) . . . . ? N4 C23 C24 C25 -143.1(4) . . . . ? N6 C24 C25 C26 1.5(7) . . . . ? C23 C24 C25 C26 -177.8(4) . . . . ? C24 C25 C26 C27 -2.1(7) . . . . ? C25 C26 C27 C28 0.7(7) . . . . ? C24 N6 C28 C27 -2.0(6) . . . . ? Ru1 N6 C28 C27 -165.1(3) . . . . ? C26 C27 C28 N6 1.4(7) . . . . ? C41 N40 C41 C42 -161(100) 2 . . . ? C41 N40 C41 C42 0(4) 2 . . 2 ? C41 C41 C42 C42 1(7) 2 . . 2 ? N40 C41 C42 C42 162(100) . . . 2 ? N40 C41 C42 C41 161(100) . . . 2 ? C42 C41 C42 C41 -1(7) 2 . . 2 ? _diffrn_measured_fraction_theta_max 0.473 _diffrn_reflns_theta_full 25.89 _diffrn_measured_fraction_theta_full 0.473 _refine_diff_density_max 0.766 _refine_diff_density_min -0.532 _refine_diff_density_rms 0.076 ######################################################END