Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Piero Stoppioni' 'di Vaira,Massimo' 'Piero Frediani' 'Stefano Seniori Costantini' 'Maurizio Peruzzini' _publ_contact_author_name 'Prof Piero Stoppioni' _publ_contact_author_address ; Universita di Firenze Dipartimento di Chimica Sesto Fiorentino Firenze 50019 Italy ; _publ_contact_author_email piero.stoppioni@unifi.it _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Easy Hydrolysis of White Phosphorus Coordinated to Ruthenium ; # The three following data sets: # rup4 ru2p4 ruph3 # are part of a prospective communication # to Angew. Chem. Int. Ed. Engl. #============================================================================ data_rup4 _database_code_depnum_ccdc_archive 'CCDC 262402' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C41 H35 P6 Ru +, F6 P1 -' _chemical_formula_sum 'C41 H35 F6 P7 Ru' _chemical_formula_weight 959.55 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' 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 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.611(5) _cell_length_b 14.619(4) _cell_length_c 24.489(5) _cell_angle_alpha 90.00 _cell_angle_beta 94.95(3) _cell_angle_gamma 90.00 _cell_volume 4141(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1552 _cell_measurement_theta_min 5.0 _cell_measurement_theta_max 27.0 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.539 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1936 _exptl_absorpt_coefficient_mu 0.706 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.768 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1986)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction CCD diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28874 _diffrn_reflns_av_R_equivalents 0.0329 _diffrn_reflns_av_sigmaI/netI 0.0543 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 4.15 _diffrn_reflns_theta_max 32.02 _diffrn_reflns_theta_full 32.02 _diffrn_measured_fraction_theta_max 0.830 _diffrn_measured_fraction_theta_full 0.830 _reflns_number_total 11949 _reflns_number_gt 6783 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Oxford Diffraction software' _computing_cell_refinement 'Oxford Diffraction software' _computing_data_reduction 'Oxford Diffraction software' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material ? _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. In the final difference Fourier the highest peak had height 1.7 e\%A^-3^, the others being generally less than 1 e\%A^-3^. They could not be assigned any chemical significance. ; _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^)+(0.1181P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11949 _refine_ls_number_parameters 496 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1145 _refine_ls_R_factor_gt 0.0666 _refine_ls_wR_factor_ref 0.2027 _refine_ls_wR_factor_gt 0.1758 _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_restrained_S_all 0.996 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.257 _refine_diff_density_min -0.799 _refine_diff_density_rms 0.110 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 0.76432(3) 0.39542(2) 0.172363(12) 0.04233(12) Uani 1 1 d . . . P1 P 0.77201(9) 0.31432(7) 0.08924(4) 0.0439(2) Uani 1 1 d . . . P2 P 0.64253(9) 0.30657(6) 0.22364(4) 0.0414(2) Uani 1 1 d . . . C11 C 0.7952(4) 0.3884(3) 0.02984(17) 0.0493(9) Uani 1 1 d . . . C12 C 0.8047(4) 0.4831(3) 0.0352(2) 0.0586(11) Uani 1 1 d . . . H12 H 0.7989 0.5104 0.0692 0.070 Uiso 1 1 calc R . . C13 C 0.8225(5) 0.5364(4) -0.0097(2) 0.0762(15) Uani 1 1 d . . . H13 H 0.8287 0.5996 -0.0059 0.091 Uiso 1 1 calc R . . C14 C 0.8312(5) 0.4968(4) -0.0600(2) 0.0750(15) Uani 1 1 d . . . H14 H 0.8433 0.5331 -0.0902 0.090 Uiso 1 1 calc R . . C15 C 0.8221(5) 0.4038(4) -0.0657(2) 0.0681(14) Uani 1 1 d . . . H15 H 0.8286 0.3770 -0.0997 0.082 Uiso 1 1 calc R . . C16 C 0.8032(4) 0.3498(4) -0.02120(18) 0.0636(12) Uani 1 1 d . . . H16 H 0.7958 0.2868 -0.0256 0.076 Uiso 1 1 calc R . . C21 C 0.8955(4) 0.2344(3) 0.09293(18) 0.0518(10) Uani 1 1 d . . . C22 C 0.9790(5) 0.2354(4) 0.0558(2) 0.0772(15) Uani 1 1 d . . . H22 H 0.9788 0.2805 0.0290 0.093 Uiso 1 1 calc R . . C23 C 1.0637(6) 0.1666(5) 0.0594(3) 0.100(2) Uani 1 1 d . . . H23 H 1.1215 0.1676 0.0354 0.120 Uiso 1 1 calc R . . C24 C 1.0631(6) 0.0972(5) 0.0982(3) 0.095(2) Uani 1 1 d . . . H24 H 1.1163 0.0496 0.0984 0.115 Uiso 1 1 calc R . . C25 C 0.9843(6) 0.1001(4) 0.1355(3) 0.0795(16) Uani 1 1 d . . . H25 H 0.9872 0.0565 0.1632 0.095 Uiso 1 1 calc R . . C26 C 0.8996(4) 0.1660(3) 0.1334(2) 0.0627(12) Uani 1 1 d . . . H26 H 0.8447 0.1653 0.1588 0.075 Uiso 1 1 calc R . . C31 C 0.6511(4) 0.2443(3) 0.05812(16) 0.0485(9) Uani 1 1 d . . . C32 C 0.6433(5) 0.1499(3) 0.06676(19) 0.0595(11) Uani 1 1 d . . . H32 H 0.7027 0.1190 0.0869 0.071 Uiso 1 1 calc R . . C33 C 0.5474(6) 0.1036(3) 0.0453(2) 0.0750(15) Uani 1 1 d . . . H33 H 0.5429 0.0408 0.0509 0.090 Uiso 1 1 calc R . . C34 C 0.4591(6) 0.1466(4) 0.0164(2) 0.0798(16) Uani 1 1 d . . . H34 H 0.3938 0.1139 0.0034 0.096 Uiso 1 1 calc R . . C35 C 0.4658(5) 0.2380(4) 0.00618(19) 0.0652(12) Uani 1 1 d . . . H35 H 0.4060 0.2674 -0.0146 0.078 Uiso 1 1 calc R . . C36 C 0.5621(4) 0.2869(3) 0.02692(18) 0.0548(10) Uani 1 1 d . . . H36 H 0.5668 0.3492 0.0197 0.066 Uiso 1 1 calc R . . C41 C 0.4865(3) 0.2925(2) 0.20505(16) 0.0433(8) Uani 1 1 d . . . C42 C 0.4097(4) 0.2826(3) 0.2446(2) 0.0602(11) Uani 1 1 d . . . H42 H 0.4362 0.2856 0.2815 0.072 Uiso 1 1 calc R . . C43 C 0.2925(5) 0.2682(4) 0.2296(2) 0.0736(14) Uani 1 1 d . . . H43 H 0.2412 0.2620 0.2565 0.088 Uiso 1 1 calc R . . C44 C 0.2528(4) 0.2631(4) 0.1756(2) 0.0769(16) Uani 1 1 d . . . H44 H 0.1747 0.2526 0.1658 0.092 Uiso 1 1 calc R . . C45 C 0.3285(4) 0.2737(4) 0.1354(2) 0.0717(14) Uani 1 1 d . . . H45 H 0.3016 0.2716 0.0986 0.086 Uiso 1 1 calc R . . C46 C 0.4446(4) 0.2874(3) 0.15058(19) 0.0590(11) Uani 1 1 d . . . H46 H 0.4957 0.2934 0.1235 0.071 Uiso 1 1 calc R . . C51 C 0.6918(4) 0.1884(3) 0.23475(16) 0.0465(9) Uani 1 1 d . . . C52 C 0.6358(4) 0.1169(3) 0.2071(2) 0.0567(11) Uani 1 1 d . . . H52 H 0.5670 0.1270 0.1856 0.068 Uiso 1 1 calc R . . C53 C 0.6832(6) 0.0287(3) 0.2116(2) 0.0735(14) Uani 1 1 d . . . H53 H 0.6453 -0.0196 0.1931 0.088 Uiso 1 1 calc R . . C54 C 0.7825(6) 0.0135(4) 0.2424(2) 0.0765(16) Uani 1 1 d . . . H54 H 0.8135 -0.0452 0.2446 0.092 Uiso 1 1 calc R . . C55 C 0.8392(5) 0.0843(4) 0.2709(2) 0.0722(14) Uani 1 1 d . . . H55 H 0.9069 0.0729 0.2930 0.087 Uiso 1 1 calc R . . C56 C 0.7950(4) 0.1718(3) 0.26657(19) 0.0590(11) Uani 1 1 d . . . H56 H 0.8341 0.2198 0.2849 0.071 Uiso 1 1 calc R . . C61 C 0.6399(4) 0.3547(3) 0.29304(15) 0.0467(9) Uani 1 1 d . . . C62 C 0.6512(5) 0.3014(3) 0.34054(19) 0.0639(12) Uani 1 1 d . . . H62 H 0.6589 0.2383 0.3379 0.077 Uiso 1 1 calc R . . C63 C 0.6510(5) 0.3424(4) 0.3918(2) 0.0758(15) Uani 1 1 d . . . H63 H 0.6563 0.3064 0.4232 0.091 Uiso 1 1 calc R . . C64 C 0.6430(5) 0.4352(4) 0.3962(2) 0.0783(16) Uani 1 1 d . . . H64 H 0.6466 0.4623 0.4307 0.094 Uiso 1 1 calc R . . C65 C 0.6297(5) 0.4886(4) 0.3501(2) 0.0673(13) Uani 1 1 d . . . H65 H 0.6216 0.5516 0.3533 0.081 Uiso 1 1 calc R . . C66 C 0.6285(4) 0.4485(3) 0.29884(18) 0.0584(11) Uani 1 1 d . . . H66 H 0.6198 0.4852 0.2677 0.070 Uiso 1 1 calc R . . C71 C 0.9422(4) 0.3673(4) 0.2083(2) 0.0626(12) Uani 1 1 d . . . H71 H 0.9724 0.3085 0.2114 0.075 Uiso 1 1 calc R . . C72 C 0.8839(4) 0.4129(4) 0.2478(2) 0.0618(12) Uani 1 1 d . . . H72 H 0.8682 0.3895 0.2817 0.074 Uiso 1 1 calc R . . C73 C 0.8533(5) 0.4994(3) 0.2277(2) 0.0667(13) Uani 1 1 d . . . H73 H 0.8142 0.5438 0.2460 0.080 Uiso 1 1 calc R . . C74 C 0.8917(5) 0.5085(4) 0.1743(2) 0.0763(15) Uani 1 1 d . . . H74 H 0.8816 0.5593 0.1515 0.092 Uiso 1 1 calc R . . C75 C 0.9476(4) 0.4267(4) 0.1624(2) 0.0700(14) Uani 1 1 d . . . H75 H 0.9819 0.4135 0.1303 0.084 Uiso 1 1 calc R . . P3 P 0.61128(10) 0.48322(7) 0.14133(4) 0.0489(3) Uani 1 1 d . . . P4 P 0.44413(14) 0.53074(12) 0.16084(6) 0.0831(5) Uani 1 1 d . . . P5 P 0.48362(17) 0.51690(13) 0.07582(6) 0.0912(5) Uani 1 1 d . . . P6 P 0.56851(19) 0.62413(11) 0.12706(10) 0.0999(6) Uani 1 1 d . . . P7 P 1.10782(18) 0.28689(11) 0.38126(7) 0.0847(5) Uani 1 1 d . . . F1 F 1.1573(12) 0.3375(8) 0.4276(4) 0.304(6) Uani 1 1 d . . . F2 F 1.0918(10) 0.3655(5) 0.3443(4) 0.251(5) Uani 1 1 d . . . F3 F 1.0591(11) 0.2331(5) 0.3317(4) 0.292(6) Uani 1 1 d . . . F4 F 1.1204(15) 0.2039(5) 0.4147(4) 0.344(8) Uani 1 1 d . . . F5 F 1.2219(8) 0.2720(12) 0.3620(4) 0.352(9) Uani 1 1 d . . . F6 F 0.9931(11) 0.3050(12) 0.3978(6) 0.368(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.04019(19) 0.04515(19) 0.04158(19) 0.00067(12) 0.00309(13) -0.00328(13) P1 0.0440(6) 0.0461(5) 0.0424(5) 0.0008(4) 0.0078(4) -0.0021(4) P2 0.0412(5) 0.0427(5) 0.0408(5) 0.0041(4) 0.0054(4) 0.0021(4) C11 0.044(2) 0.056(2) 0.049(2) 0.0070(18) 0.0103(18) -0.0023(18) C12 0.059(3) 0.055(2) 0.062(3) 0.010(2) 0.012(2) -0.005(2) C13 0.077(4) 0.077(3) 0.077(3) 0.021(3) 0.020(3) -0.012(3) C14 0.063(3) 0.104(4) 0.060(3) 0.029(3) 0.015(2) -0.002(3) C15 0.062(3) 0.097(4) 0.047(3) 0.007(2) 0.013(2) 0.000(3) C16 0.067(3) 0.077(3) 0.048(2) 0.000(2) 0.009(2) -0.004(2) C21 0.045(2) 0.058(2) 0.054(2) -0.0045(19) 0.0134(19) 0.0010(18) C22 0.057(3) 0.111(4) 0.066(3) 0.016(3) 0.021(2) 0.010(3) C23 0.071(4) 0.148(6) 0.086(4) 0.011(4) 0.031(3) 0.040(4) C24 0.085(5) 0.116(5) 0.086(4) 0.002(4) 0.013(3) 0.048(4) C25 0.081(4) 0.082(4) 0.077(4) 0.011(3) 0.008(3) 0.026(3) C26 0.060(3) 0.070(3) 0.059(3) 0.005(2) 0.008(2) 0.012(2) C31 0.050(2) 0.052(2) 0.045(2) -0.0055(17) 0.0130(18) -0.0047(18) C32 0.068(3) 0.052(2) 0.060(3) -0.002(2) 0.010(2) -0.005(2) C33 0.090(4) 0.057(3) 0.079(4) -0.009(3) 0.014(3) -0.021(3) C34 0.086(4) 0.088(4) 0.066(3) -0.017(3) 0.011(3) -0.038(3) C35 0.060(3) 0.082(3) 0.053(3) -0.001(2) -0.001(2) -0.011(3) C36 0.055(3) 0.060(2) 0.049(2) 0.0034(19) 0.005(2) -0.005(2) C41 0.041(2) 0.0394(18) 0.051(2) 0.0053(15) 0.0073(17) 0.0017(15) C42 0.056(3) 0.071(3) 0.055(3) 0.004(2) 0.012(2) -0.001(2) C43 0.056(3) 0.095(4) 0.073(3) -0.005(3) 0.025(3) -0.006(3) C44 0.041(3) 0.101(4) 0.090(4) -0.013(3) 0.013(3) -0.007(3) C45 0.049(3) 0.108(4) 0.057(3) -0.003(3) -0.002(2) -0.006(3) C46 0.045(3) 0.080(3) 0.052(2) -0.005(2) 0.010(2) -0.003(2) C51 0.046(2) 0.047(2) 0.047(2) 0.0085(17) 0.0075(18) 0.0076(17) C52 0.053(3) 0.056(2) 0.062(3) 0.001(2) 0.008(2) 0.006(2) C53 0.091(4) 0.049(3) 0.082(3) -0.001(2) 0.016(3) 0.003(3) C54 0.085(4) 0.057(3) 0.090(4) 0.014(3) 0.023(3) 0.026(3) C55 0.065(3) 0.072(3) 0.079(3) 0.017(3) 0.003(3) 0.024(3) C56 0.052(3) 0.069(3) 0.057(3) 0.006(2) 0.005(2) 0.006(2) C61 0.045(2) 0.055(2) 0.040(2) 0.0027(17) 0.0015(17) 0.0059(18) C62 0.076(3) 0.063(3) 0.054(3) 0.007(2) 0.015(2) 0.008(2) C63 0.095(4) 0.089(4) 0.045(3) 0.007(2) 0.011(3) 0.015(3) C64 0.086(4) 0.099(4) 0.050(3) -0.013(3) 0.002(3) 0.030(3) C65 0.078(4) 0.063(3) 0.061(3) -0.007(2) 0.005(3) 0.014(2) C66 0.068(3) 0.056(2) 0.051(2) 0.0015(19) 0.004(2) 0.011(2) C71 0.042(3) 0.072(3) 0.072(3) -0.005(2) -0.001(2) 0.003(2) C72 0.046(3) 0.085(3) 0.053(3) -0.007(2) -0.009(2) -0.011(2) C73 0.064(3) 0.063(3) 0.070(3) -0.014(2) -0.015(3) -0.009(2) C74 0.072(4) 0.071(3) 0.084(4) 0.008(3) -0.007(3) -0.034(3) C75 0.047(3) 0.097(4) 0.067(3) -0.006(3) 0.009(2) -0.026(3) P3 0.0524(7) 0.0490(6) 0.0453(6) 0.0047(4) 0.0049(5) 0.0048(5) P4 0.0730(10) 0.1037(11) 0.0754(9) 0.0169(8) 0.0231(8) 0.0333(9) P5 0.0987(13) 0.1150(12) 0.0573(8) 0.0040(8) -0.0081(8) 0.0439(10) P6 0.1026(14) 0.0586(8) 0.1384(16) 0.0179(9) 0.0098(12) 0.0148(8) P7 0.1081(14) 0.0770(9) 0.0708(9) 0.0083(8) 0.0182(9) 0.0131(9) F1 0.389(17) 0.331(12) 0.187(7) -0.134(8) 0.004(8) -0.081(11) F2 0.367(14) 0.143(5) 0.235(8) 0.078(5) -0.019(8) -0.002(6) F3 0.408(16) 0.188(6) 0.249(9) -0.086(7) -0.143(10) -0.002(8) F4 0.61(3) 0.152(6) 0.259(11) 0.108(7) -0.032(13) 0.006(9) F5 0.167(8) 0.72(3) 0.171(7) 0.029(11) 0.043(6) 0.194(12) F6 0.189(10) 0.55(2) 0.394(16) -0.010(17) 0.179(11) 0.034(13) _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 Ru C75 2.211(5) . ? Ru C71 2.213(5) . ? Ru C74 2.216(5) . ? Ru C72 2.228(5) . ? Ru C73 2.229(5) . ? Ru P3 2.2693(14) . ? Ru P2 2.3601(12) . ? Ru P1 2.3640(11) . ? P1 C21 1.846(4) . ? P1 C31 1.848(4) . ? P1 C11 1.852(4) . ? P2 C51 1.833(4) . ? P2 C41 1.841(4) . ? P2 C61 1.842(4) . ? C11 C16 1.382(6) . ? C11 C12 1.394(6) . ? C12 C13 1.379(6) . ? C12 H12 0.9300 . ? C13 C14 1.372(8) . ? C13 H13 0.9300 . ? C14 C15 1.370(8) . ? C14 H14 0.9300 . ? C15 C16 1.379(7) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C21 C22 1.385(6) . ? C21 C26 1.406(6) . ? C22 C23 1.404(8) . ? C22 H22 0.9300 . ? C23 C24 1.390(9) . ? C23 H23 0.9300 . ? C24 C25 1.348(9) . ? C24 H24 0.9300 . ? C25 C26 1.374(7) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C31 C36 1.379(6) . ? C31 C32 1.400(6) . ? C32 C33 1.369(8) . ? C32 H32 0.9300 . ? C33 C34 1.350(9) . ? C33 H33 0.9300 . ? C34 C35 1.362(8) . ? C34 H34 0.9300 . ? C35 C36 1.386(7) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C41 C42 1.380(6) . ? C41 C46 1.382(6) . ? C42 C43 1.394(7) . ? C42 H42 0.9300 . ? C43 C44 1.365(8) . ? C43 H43 0.9300 . ? C44 C45 1.384(7) . ? C44 H44 0.9300 . ? C45 C46 1.381(7) . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? C51 C52 1.379(6) . ? C51 C56 1.393(6) . ? C52 C53 1.401(6) . ? C52 H52 0.9300 . ? C53 C54 1.341(9) . ? C53 H53 0.9300 . ? C54 C55 1.384(8) . ? C54 H54 0.9300 . ? C55 C56 1.379(7) . ? C55 H55 0.9300 . ? C56 H56 0.9300 . ? C61 C66 1.386(6) . ? C61 C62 1.397(6) . ? C62 C63 1.390(7) . ? C62 H62 0.9300 . ? C63 C64 1.365(8) . ? C63 H63 0.9300 . ? C64 C65 1.369(7) . ? C64 H64 0.9300 . ? C65 C66 1.385(6) . ? C65 H65 0.9300 . ? C66 H66 0.9300 . ? C71 C72 1.397(7) . ? C71 C75 1.427(7) . ? C71 H71 0.9300 . ? C72 C73 1.392(7) . ? C72 H72 0.9300 . ? C73 C74 1.423(8) . ? C73 H73 0.9300 . ? C74 C75 1.404(8) . ? C74 H74 0.9300 . ? C75 H75 0.9300 . ? P3 P6 2.141(2) . ? P3 P5 2.145(2) . ? P3 P4 2.154(2) . ? P4 P5 2.180(2) . ? P4 P6 2.200(3) . ? P5 P6 2.189(3) . ? P7 F1 1.432(7) . ? P7 F6 1.450(9) . ? P7 F5 1.461(8) . ? P7 F4 1.465(6) . ? P7 F2 1.465(6) . ? P7 F3 1.515(7) . ? 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 C75 Ru C71 37.6(2) . . ? C75 Ru C74 37.0(2) . . ? C71 Ru C74 62.1(2) . . ? C75 Ru C72 62.04(19) . . ? C71 Ru C72 36.66(18) . . ? C74 Ru C72 61.9(2) . . ? C75 Ru C73 61.7(2) . . ? C71 Ru C73 61.1(2) . . ? C74 Ru C73 37.3(2) . . ? C72 Ru C73 36.41(18) . . ? C75 Ru P3 125.41(16) . . ? C71 Ru P3 156.24(14) . . ? C74 Ru P3 94.99(17) . . ? C72 Ru P3 128.81(14) . . ? C73 Ru P3 97.24(15) . . ? C75 Ru P2 143.07(16) . . ? C71 Ru P2 105.53(14) . . ? C74 Ru P2 145.96(16) . . ? C72 Ru P2 88.91(14) . . ? C73 Ru P2 108.64(15) . . ? P3 Ru P2 90.10(5) . . ? C75 Ru P1 84.27(15) . . ? C71 Ru P1 98.41(13) . . ? C74 Ru P1 108.54(17) . . ? C72 Ru P1 134.79(14) . . ? C73 Ru P1 144.59(16) . . ? P3 Ru P1 94.70(5) . . ? P2 Ru P1 104.54(4) . . ? C21 P1 C31 103.2(2) . . ? C21 P1 C11 104.09(19) . . ? C31 P1 C11 99.03(19) . . ? C21 P1 Ru 111.23(15) . . ? C31 P1 Ru 123.31(13) . . ? C11 P1 Ru 113.70(14) . . ? C51 P2 C41 102.66(18) . . ? C51 P2 C61 104.65(18) . . ? C41 P2 C61 100.18(19) . . ? C51 P2 Ru 113.83(13) . . ? C41 P2 Ru 123.51(13) . . ? C61 P2 Ru 109.81(14) . . ? C16 C11 C12 118.7(4) . . ? C16 C11 P1 119.8(3) . . ? C12 C11 P1 121.5(3) . . ? C13 C12 C11 120.1(5) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C14 C13 C12 120.3(5) . . ? C14 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? C15 C14 C13 120.0(5) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C16 120.3(5) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C15 C16 C11 120.5(5) . . ? C15 C16 H16 119.7 . . ? C11 C16 H16 119.7 . . ? C22 C21 C26 119.1(4) . . ? C22 C21 P1 123.1(4) . . ? C26 C21 P1 117.7(3) . . ? C21 C22 C23 118.5(5) . . ? C21 C22 H22 120.7 . . ? C23 C22 H22 120.7 . . ? C24 C23 C22 121.4(5) . . ? C24 C23 H23 119.3 . . ? C22 C23 H23 119.3 . . ? C25 C24 C23 118.9(5) . . ? C25 C24 H24 120.5 . . ? C23 C24 H24 120.5 . . ? C24 C25 C26 121.5(6) . . ? C24 C25 H25 119.3 . . ? C26 C25 H25 119.3 . . ? C25 C26 C21 120.4(5) . . ? C25 C26 H26 119.8 . . ? C21 C26 H26 119.8 . . ? C36 C31 C32 118.2(4) . . ? C36 C31 P1 119.0(3) . . ? C32 C31 P1 122.7(4) . . ? C33 C32 C31 119.4(5) . . ? C33 C32 H32 120.3 . . ? C31 C32 H32 120.3 . . ? C34 C33 C32 121.7(5) . . ? C34 C33 H33 119.1 . . ? C32 C33 H33 119.1 . . ? C33 C34 C35 120.0(5) . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C34 C35 C36 119.7(5) . . ? C34 C35 H35 120.1 . . ? C36 C35 H35 120.1 . . ? C31 C36 C35 120.8(4) . . ? C31 C36 H36 119.6 . . ? C35 C36 H36 119.6 . . ? C42 C41 C46 118.5(4) . . ? C42 C41 P2 121.3(3) . . ? C46 C41 P2 120.1(3) . . ? C41 C42 C43 120.4(5) . . ? C41 C42 H42 119.8 . . ? C43 C42 H42 119.8 . . ? C44 C43 C42 120.3(5) . . ? C44 C43 H43 119.8 . . ? C42 C43 H43 119.8 . . ? C43 C44 C45 120.0(5) . . ? C43 C44 H44 120.0 . . ? C45 C44 H44 120.0 . . ? C46 C45 C44 119.4(5) . . ? C46 C45 H45 120.3 . . ? C44 C45 H45 120.3 . . ? C45 C46 C41 121.4(4) . . ? C45 C46 H46 119.3 . . ? C41 C46 H46 119.3 . . ? C52 C51 C56 119.3(4) . . ? C52 C51 P2 120.9(3) . . ? C56 C51 P2 119.3(3) . . ? C51 C52 C53 119.6(5) . . ? C51 C52 H52 120.2 . . ? C53 C52 H52 120.2 . . ? C54 C53 C52 120.6(5) . . ? C54 C53 H53 119.7 . . ? C52 C53 H53 119.7 . . ? C53 C54 C55 120.6(5) . . ? C53 C54 H54 119.7 . . ? C55 C54 H54 119.7 . . ? C56 C55 C54 119.8(5) . . ? C56 C55 H55 120.1 . . ? C54 C55 H55 120.1 . . ? C55 C56 C51 120.1(5) . . ? C55 C56 H56 120.0 . . ? C51 C56 H56 120.0 . . ? C66 C61 C62 118.0(4) . . ? C66 C61 P2 118.8(3) . . ? C62 C61 P2 123.2(3) . . ? C63 C62 C61 120.2(4) . . ? C63 C62 H62 119.9 . . ? C61 C62 H62 119.9 . . ? C64 C63 C62 120.4(5) . . ? C64 C63 H63 119.8 . . ? C62 C63 H63 119.8 . . ? C63 C64 C65 120.3(5) . . ? C63 C64 H64 119.9 . . ? C65 C64 H64 119.9 . . ? C64 C65 C66 119.8(5) . . ? C64 C65 H65 120.1 . . ? C66 C65 H65 120.1 . . ? C65 C66 C61 121.2(4) . . ? C65 C66 H66 119.4 . . ? C61 C66 H66 119.4 . . ? C72 C71 C75 108.3(5) . . ? C72 C71 Ru 72.3(3) . . ? C75 C71 Ru 71.1(3) . . ? C72 C71 H71 125.9 . . ? C75 C71 H71 125.9 . . ? Ru C71 H71 122.4 . . ? C73 C72 C71 108.2(5) . . ? C73 C72 Ru 71.8(3) . . ? C71 C72 Ru 71.1(3) . . ? C73 C72 H72 125.9 . . ? C71 C72 H72 125.9 . . ? Ru C72 H72 122.8 . . ? C72 C73 C74 108.7(5) . . ? C72 C73 Ru 71.8(3) . . ? C74 C73 Ru 70.8(3) . . ? C72 C73 H73 125.7 . . ? C74 C73 H73 125.7 . . ? Ru C73 H73 123.4 . . ? C75 C74 C73 107.4(5) . . ? C75 C74 Ru 71.3(3) . . ? C73 C74 Ru 71.8(3) . . ? C75 C74 H74 126.3 . . ? C73 C74 H74 126.3 . . ? Ru C74 H74 122.3 . . ? C74 C75 C71 107.5(5) . . ? C74 C75 Ru 71.7(3) . . ? C71 C75 Ru 71.3(3) . . ? C74 C75 H75 126.2 . . ? C71 C75 H75 126.2 . . ? Ru C75 H75 122.5 . . ? P6 P3 P5 61.41(9) . . ? P6 P3 P4 61.64(8) . . ? P5 P3 P4 60.93(7) . . ? P6 P3 Ru 139.72(8) . . ? P5 P3 Ru 148.29(7) . . ? P4 P3 Ru 143.40(7) . . ? P3 P4 P5 59.35(7) . . ? P3 P4 P6 58.89(7) . . ? P5 P4 P6 59.96(10) . . ? P3 P5 P4 59.72(7) . . ? P3 P5 P6 59.19(8) . . ? P4 P5 P6 60.48(9) . . ? P3 P6 P5 59.40(7) . . ? P3 P6 P4 59.47(7) . . ? P5 P6 P4 59.56(8) . . ? F1 P7 F6 90.0(7) . . ? F1 P7 F5 91.1(8) . . ? F6 P7 F5 176.8(8) . . ? F1 P7 F4 88.4(7) . . ? F6 P7 F4 92.6(9) . . ? F5 P7 F4 90.4(9) . . ? F1 P7 F2 96.0(6) . . ? F6 P7 F2 87.7(8) . . ? F5 P7 F2 89.3(7) . . ? F4 P7 F2 175.6(6) . . ? F1 P7 F3 178.3(7) . . ? F6 P7 F3 91.7(9) . . ? F5 P7 F3 87.1(7) . . ? F4 P7 F3 91.7(6) . . ? F2 P7 F3 83.9(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C75 Ru P1 C21 51.4(2) . . . . ? C71 Ru P1 C21 16.4(2) . . . . ? C74 Ru P1 C21 79.7(2) . . . . ? C72 Ru P1 C21 11.2(2) . . . . ? C73 Ru P1 C21 67.0(3) . . . . ? P3 Ru P1 C21 176.56(15) . . . . ? P2 Ru P1 C21 -92.12(15) . . . . ? C75 Ru P1 C31 174.7(2) . . . . ? C71 Ru P1 C31 139.7(2) . . . . ? C74 Ru P1 C31 -157.0(2) . . . . ? C72 Ru P1 C31 134.5(3) . . . . ? C73 Ru P1 C31 -169.6(3) . . . . ? P3 Ru P1 C31 -60.12(17) . . . . ? P2 Ru P1 C31 31.20(17) . . . . ? C75 Ru P1 C11 -65.7(2) . . . . ? C71 Ru P1 C11 -100.7(2) . . . . ? C74 Ru P1 C11 -37.4(2) . . . . ? C72 Ru P1 C11 -105.9(2) . . . . ? C73 Ru P1 C11 -50.1(3) . . . . ? P3 Ru P1 C11 59.45(16) . . . . ? P2 Ru P1 C11 150.77(16) . . . . ? C75 Ru P2 C51 -42.9(3) . . . . ? C71 Ru P2 C51 -46.1(2) . . . . ? C74 Ru P2 C51 -108.9(3) . . . . ? C72 Ru P2 C51 -79.2(2) . . . . ? C73 Ru P2 C51 -110.3(2) . . . . ? P3 Ru P2 C51 151.99(16) . . . . ? P1 Ru P2 C51 57.12(16) . . . . ? C75 Ru P2 C41 -168.3(3) . . . . ? C71 Ru P2 C41 -171.6(2) . . . . ? C74 Ru P2 C41 125.6(3) . . . . ? C72 Ru P2 C41 155.4(2) . . . . ? C73 Ru P2 C41 124.2(2) . . . . ? P3 Ru P2 C41 26.56(15) . . . . ? P1 Ru P2 C41 -68.32(15) . . . . ? C75 Ru P2 C61 74.1(3) . . . . ? C71 Ru P2 C61 70.8(2) . . . . ? C74 Ru P2 C61 8.0(3) . . . . ? C72 Ru P2 C61 37.75(19) . . . . ? C73 Ru P2 C61 6.6(2) . . . . ? P3 Ru P2 C61 -91.07(14) . . . . ? P1 Ru P2 C61 174.05(14) . . . . ? C21 P1 C11 C16 57.9(4) . . . . ? C31 P1 C11 C16 -48.3(4) . . . . ? Ru P1 C11 C16 179.0(3) . . . . ? C21 P1 C11 C12 -122.3(4) . . . . ? C31 P1 C11 C12 131.5(4) . . . . ? Ru P1 C11 C12 -1.2(4) . . . . ? C16 C11 C12 C13 -0.5(7) . . . . ? P1 C11 C12 C13 179.7(4) . . . . ? C11 C12 C13 C14 0.0(8) . . . . ? C12 C13 C14 C15 0.0(9) . . . . ? C13 C14 C15 C16 0.5(9) . . . . ? C14 C15 C16 C11 -1.1(8) . . . . ? C12 C11 C16 C15 1.1(7) . . . . ? P1 C11 C16 C15 -179.1(4) . . . . ? C31 P1 C21 C22 101.2(5) . . . . ? C11 P1 C21 C22 -1.8(5) . . . . ? Ru P1 C21 C22 -124.6(4) . . . . ? C31 P1 C21 C26 -74.4(4) . . . . ? C11 P1 C21 C26 -177.4(4) . . . . ? Ru P1 C21 C26 59.7(4) . . . . ? C26 C21 C22 C23 1.0(8) . . . . ? P1 C21 C22 C23 -174.6(5) . . . . ? C21 C22 C23 C24 1.8(10) . . . . ? C22 C23 C24 C25 -4.8(11) . . . . ? C23 C24 C25 C26 4.9(11) . . . . ? C24 C25 C26 C21 -2.1(9) . . . . ? C22 C21 C26 C25 -1.0(8) . . . . ? P1 C21 C26 C25 174.9(4) . . . . ? C21 P1 C31 C36 -150.8(3) . . . . ? C11 P1 C31 C36 -43.9(3) . . . . ? Ru P1 C31 C36 82.3(3) . . . . ? C21 P1 C31 C32 32.0(4) . . . . ? C11 P1 C31 C32 138.9(4) . . . . ? Ru P1 C31 C32 -94.9(3) . . . . ? C36 C31 C32 C33 -1.5(6) . . . . ? P1 C31 C32 C33 175.7(4) . . . . ? C31 C32 C33 C34 -0.6(8) . . . . ? C32 C33 C34 C35 2.3(9) . . . . ? C33 C34 C35 C36 -1.7(8) . . . . ? C32 C31 C36 C35 2.0(6) . . . . ? P1 C31 C36 C35 -175.3(3) . . . . ? C34 C35 C36 C31 -0.5(7) . . . . ? C51 P2 C41 C42 82.8(4) . . . . ? C61 P2 C41 C42 -24.8(4) . . . . ? Ru P2 C41 C42 -147.0(3) . . . . ? C51 P2 C41 C46 -94.3(4) . . . . ? C61 P2 C41 C46 158.1(3) . . . . ? Ru P2 C41 C46 35.9(4) . . . . ? C46 C41 C42 C43 -0.2(7) . . . . ? P2 C41 C42 C43 -177.3(4) . . . . ? C41 C42 C43 C44 0.4(8) . . . . ? C42 C43 C44 C45 -1.0(9) . . . . ? C43 C44 C45 C46 1.3(9) . . . . ? C44 C45 C46 C41 -1.2(8) . . . . ? C42 C41 C46 C45 0.6(7) . . . . ? P2 C41 C46 C45 177.7(4) . . . . ? C41 P2 C51 C52 29.0(4) . . . . ? C61 P2 C51 C52 133.3(4) . . . . ? Ru P2 C51 C52 -106.8(3) . . . . ? C41 P2 C51 C56 -158.6(3) . . . . ? C61 P2 C51 C56 -54.4(4) . . . . ? Ru P2 C51 C56 65.5(4) . . . . ? C56 C51 C52 C53 0.3(7) . . . . ? P2 C51 C52 C53 172.7(4) . . . . ? C51 C52 C53 C54 -0.2(8) . . . . ? C52 C53 C54 C55 0.9(9) . . . . ? C53 C54 C55 C56 -1.7(9) . . . . ? C54 C55 C56 C51 1.8(8) . . . . ? C52 C51 C56 C55 -1.1(7) . . . . ? P2 C51 C56 C55 -173.6(4) . . . . ? C51 P2 C61 C66 167.2(4) . . . . ? C41 P2 C61 C66 -86.7(4) . . . . ? Ru P2 C61 C66 44.7(4) . . . . ? C51 P2 C61 C62 -11.5(4) . . . . ? C41 P2 C61 C62 94.6(4) . . . . ? Ru P2 C61 C62 -134.0(4) . . . . ? C66 C61 C62 C63 -0.1(7) . . . . ? P2 C61 C62 C63 178.6(4) . . . . ? C61 C62 C63 C64 -1.8(9) . . . . ? C62 C63 C64 C65 3.0(9) . . . . ? C63 C64 C65 C66 -2.3(9) . . . . ? C64 C65 C66 C61 0.3(8) . . . . ? C62 C61 C66 C65 0.9(7) . . . . ? P2 C61 C66 C65 -177.9(4) . . . . ? C75 Ru C71 C72 117.2(4) . . . . ? C74 Ru C71 C72 79.7(3) . . . . ? C73 Ru C71 C72 37.0(3) . . . . ? P3 Ru C71 C72 63.5(5) . . . . ? P2 Ru C71 C72 -66.0(3) . . . . ? P1 Ru C71 C72 -173.7(3) . . . . ? C74 Ru C71 C75 -37.5(3) . . . . ? C72 Ru C71 C75 -117.2(4) . . . . ? C73 Ru C71 C75 -80.2(3) . . . . ? P3 Ru C71 C75 -53.7(5) . . . . ? P2 Ru C71 C75 176.8(3) . . . . ? P1 Ru C71 C75 69.1(3) . . . . ? C75 C71 C72 C73 -0.3(5) . . . . ? Ru C71 C72 C73 -62.7(3) . . . . ? C75 C71 C72 Ru 62.4(3) . . . . ? C75 Ru C72 C73 79.4(4) . . . . ? C71 Ru C72 C73 117.3(5) . . . . ? C74 Ru C72 C73 37.3(3) . . . . ? P3 Ru C72 C73 -35.1(4) . . . . ? P2 Ru C72 C73 -124.4(3) . . . . ? P1 Ru C72 C73 126.1(3) . . . . ? C75 Ru C72 C71 -37.9(3) . . . . ? C74 Ru C72 C71 -80.0(4) . . . . ? C73 Ru C72 C71 -117.3(5) . . . . ? P3 Ru C72 C71 -152.5(3) . . . . ? P2 Ru C72 C71 118.3(3) . . . . ? P1 Ru C72 C71 8.7(4) . . . . ? C71 C72 C73 C74 0.6(6) . . . . ? Ru C72 C73 C74 -61.6(3) . . . . ? C71 C72 C73 Ru 62.2(3) . . . . ? C75 Ru C73 C72 -80.4(4) . . . . ? C71 Ru C73 C72 -37.3(3) . . . . ? C74 Ru C73 C72 -118.1(5) . . . . ? P3 Ru C73 C72 153.1(3) . . . . ? P2 Ru C73 C72 60.6(3) . . . . ? P1 Ru C73 C72 -98.1(3) . . . . ? C75 Ru C73 C74 37.8(3) . . . . ? C71 Ru C73 C74 80.8(4) . . . . ? C72 Ru C73 C74 118.1(5) . . . . ? P3 Ru C73 C74 -88.7(3) . . . . ? P2 Ru C73 C74 178.7(3) . . . . ? P1 Ru C73 C74 20.0(5) . . . . ? C72 C73 C74 C75 -0.7(6) . . . . ? Ru C73 C74 C75 -62.9(3) . . . . ? C72 C73 C74 Ru 62.1(3) . . . . ? C71 Ru C74 C75 38.2(3) . . . . ? C72 Ru C74 C75 79.9(3) . . . . ? C73 Ru C74 C75 116.3(5) . . . . ? P3 Ru C74 C75 -148.3(3) . . . . ? P2 Ru C74 C75 114.1(4) . . . . ? P1 Ru C74 C75 -51.7(3) . . . . ? C75 Ru C74 C73 -116.3(5) . . . . ? C71 Ru C74 C73 -78.1(3) . . . . ? C72 Ru C74 C73 -36.4(3) . . . . ? P3 Ru C74 C73 95.4(3) . . . . ? P2 Ru C74 C73 -2.2(5) . . . . ? P1 Ru C74 C73 -167.9(3) . . . . ? C73 C74 C75 C71 0.5(6) . . . . ? Ru C74 C75 C71 -62.7(3) . . . . ? C73 C74 C75 Ru 63.2(3) . . . . ? C72 C71 C75 C74 -0.2(6) . . . . ? Ru C71 C75 C74 63.0(4) . . . . ? C72 C71 C75 Ru -63.1(3) . . . . ? C71 Ru C75 C74 -116.6(5) . . . . ? C72 Ru C75 C74 -79.6(4) . . . . ? C73 Ru C75 C74 -38.1(3) . . . . ? P3 Ru C75 C74 39.9(4) . . . . ? P2 Ru C75 C74 -121.7(3) . . . . ? P1 Ru C75 C74 131.6(3) . . . . ? C74 Ru C75 C71 116.6(5) . . . . ? C72 Ru C75 C71 37.0(3) . . . . ? C73 Ru C75 C71 78.4(3) . . . . ? P3 Ru C75 C71 156.5(2) . . . . ? P2 Ru C75 C71 -5.2(4) . . . . ? P1 Ru C75 C71 -111.8(3) . . . . ? C75 Ru P3 P6 -32.0(2) . . . . ? C71 Ru P3 P6 5.2(4) . . . . ? C74 Ru P3 P6 -9.1(2) . . . . ? C72 Ru P3 P6 48.5(2) . . . . ? C73 Ru P3 P6 28.34(19) . . . . ? P2 Ru P3 P6 137.15(12) . . . . ? P1 Ru P3 P6 -118.25(13) . . . . ? C75 Ru P3 P5 88.2(2) . . . . ? C71 Ru P3 P5 125.3(4) . . . . ? C74 Ru P3 P5 111.0(2) . . . . ? C72 Ru P3 P5 168.6(2) . . . . ? C73 Ru P3 P5 148.5(2) . . . . ? P2 Ru P3 P5 -102.72(16) . . . . ? P1 Ru P3 P5 1.88(16) . . . . ? C75 Ru P3 P4 -142.8(2) . . . . ? C71 Ru P3 P4 -105.7(3) . . . . ? C74 Ru P3 P4 -120.0(2) . . . . ? C72 Ru P3 P4 -62.4(2) . . . . ? C73 Ru P3 P4 -82.5(2) . . . . ? P2 Ru P3 P4 26.27(13) . . . . ? P1 Ru P3 P4 130.86(13) . . . . ? P6 P3 P4 P5 71.21(10) . . . . ? Ru P3 P4 P5 -152.13(14) . . . . ? P5 P3 P4 P6 -71.21(10) . . . . ? Ru P3 P4 P6 136.65(14) . . . . ? P6 P3 P5 P4 -71.58(10) . . . . ? Ru P3 P5 P4 147.98(15) . . . . ? P4 P3 P5 P6 71.58(10) . . . . ? Ru P3 P5 P6 -140.45(15) . . . . ? P6 P4 P5 P3 69.45(9) . . . . ? P3 P4 P5 P6 -69.45(9) . . . . ? P4 P3 P6 P5 -70.45(9) . . . . ? Ru P3 P6 P5 148.82(12) . . . . ? P5 P3 P6 P4 70.45(9) . . . . ? Ru P3 P6 P4 -140.73(12) . . . . ? P4 P5 P6 P3 70.31(8) . . . . ? P3 P5 P6 P4 -70.31(8) . . . . ? P5 P4 P6 P3 -70.19(8) . . . . ? P3 P4 P6 P5 70.19(8) . . . . ? #============================================================================ data_ruph3 _database_code_depnum_ccdc_archive 'CCDC 262404' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C41 H38 P3 Ru +, P1 F6 -' _chemical_formula_sum 'C41 H38 F6 P4 Ru' _chemical_formula_weight 869.66 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' 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 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.1070(10) _cell_length_b 18.603(2) _cell_length_c 20.228(3) _cell_angle_alpha 90.00 _cell_angle_beta 95.950(10) _cell_angle_gamma 90.00 _cell_volume 3782.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3179 _cell_measurement_theta_min 5.0 _cell_measurement_theta_max 30.0 _exptl_crystal_description 'elongated prism' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.527 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1768 _exptl_absorpt_coefficient_mu 0.643 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.847 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1986)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction CCD diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31410 _diffrn_reflns_av_R_equivalents 0.0242 _diffrn_reflns_av_sigmaI/netI 0.0378 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 4.20 _diffrn_reflns_theta_max 32.39 _diffrn_reflns_theta_full 32.39 _diffrn_measured_fraction_theta_max 0.897 _diffrn_measured_fraction_theta_full 0.897 _reflns_number_total 12180 _reflns_number_gt 8354 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Oxford Diffraction software' _computing_cell_refinement 'Oxford Diffraction software' _computing_data_reduction 'Oxford Diffraction software' _computing_structure_solution 'SIR97 (Giacovazzo et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material ? _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. The three P---H and, separately, the three H...H distances within the coordinating PH~3~ ligand were constrained to unique values, which were refined. An overall isotropic thermal parameter was assigned to the three hydrogens. ; _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^)+(0.1079P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12180 _refine_ls_number_parameters 481 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0834 _refine_ls_R_factor_gt 0.0548 _refine_ls_wR_factor_ref 0.1731 _refine_ls_wR_factor_gt 0.1557 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.103 _refine_diff_density_min -0.908 _refine_diff_density_rms 0.094 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 0.17338(2) 0.205285(12) 0.367660(11) 0.03749(9) Uani 1 1 d . . . P1 P 0.23378(10) 0.12596(5) 0.45151(4) 0.0508(2) Uani 1 1 d D . . H1P H 0.314(3) 0.135(2) 0.5035(15) 0.089(8) Uiso 1 1 d D . . H2P H 0.282(3) 0.0652(15) 0.438(2) 0.089(8) Uiso 1 1 d D . . H3P H 0.143(3) 0.099(2) 0.4829(16) 0.089(8) Uiso 1 1 d D . . P2 P 0.35733(7) 0.17022(4) 0.31255(4) 0.03740(16) Uani 1 1 d . . . P3 P 0.26026(8) 0.30655(4) 0.42500(4) 0.03883(16) Uani 1 1 d . . . C11 C 0.4946(3) 0.11978(16) 0.35779(15) 0.0415(6) Uani 1 1 d . . . C12 C 0.5416(3) 0.14094(18) 0.42148(16) 0.0512(7) Uani 1 1 d . . . H12 H 0.5009 0.1791 0.4411 0.061 Uiso 1 1 calc R . . C13 C 0.6484(4) 0.1062(2) 0.45671(18) 0.0614(9) Uani 1 1 d . . . H13 H 0.6779 0.1207 0.4997 0.074 Uiso 1 1 calc R . . C14 C 0.7102(4) 0.0504(2) 0.42783(19) 0.0603(9) Uani 1 1 d . . . H14 H 0.7811 0.0267 0.4513 0.072 Uiso 1 1 calc R . . C15 C 0.6670(4) 0.0300(2) 0.36437(18) 0.0610(9) Uani 1 1 d . . . H15 H 0.7106 -0.0068 0.3443 0.073 Uiso 1 1 calc R . . C16 C 0.5590(4) 0.0635(2) 0.32973(18) 0.0578(8) Uani 1 1 d . . . H16 H 0.5292 0.0481 0.2870 0.069 Uiso 1 1 calc R . . C21 C 0.3129(3) 0.10652(17) 0.24450(15) 0.0435(6) Uani 1 1 d . . . C22 C 0.2427(4) 0.04504(19) 0.25757(18) 0.0564(8) Uani 1 1 d . . . H22 H 0.2134 0.0390 0.2993 0.068 Uiso 1 1 calc R . . C23 C 0.2156(4) -0.0069(2) 0.2101(2) 0.0711(11) Uani 1 1 d . . . H23 H 0.1707 -0.0486 0.2199 0.085 Uiso 1 1 calc R . . C24 C 0.2564(5) 0.0035(2) 0.1463(2) 0.0728(11) Uani 1 1 d . . . H24 H 0.2363 -0.0305 0.1131 0.087 Uiso 1 1 calc R . . C25 C 0.3250(4) 0.0633(3) 0.13395(17) 0.0661(11) Uani 1 1 d . . . H25 H 0.3538 0.0695 0.0921 0.079 Uiso 1 1 calc R . . C26 C 0.3533(3) 0.11529(19) 0.18151(16) 0.0516(7) Uani 1 1 d . . . H26 H 0.3996 0.1564 0.1715 0.062 Uiso 1 1 calc R . . C31 C 0.4445(3) 0.24020(17) 0.27054(15) 0.0449(6) Uani 1 1 d . . . C32 C 0.3697(4) 0.28763(18) 0.2296(2) 0.0592(9) Uani 1 1 d . . . H32 H 0.2775 0.2839 0.2252 0.071 Uiso 1 1 calc R . . C33 C 0.4291(5) 0.3405(2) 0.1949(2) 0.0778(12) Uani 1 1 d . . . H33 H 0.3774 0.3713 0.1667 0.093 Uiso 1 1 calc R . . C34 C 0.5647(5) 0.3473(2) 0.2023(2) 0.0821(13) Uani 1 1 d . . . H34 H 0.6050 0.3841 0.1805 0.098 Uiso 1 1 calc R . . C35 C 0.6414(5) 0.3002(3) 0.2419(2) 0.0773(13) Uani 1 1 d . . . H35 H 0.7335 0.3044 0.2463 0.093 Uiso 1 1 calc R . . C36 C 0.5815(4) 0.2464(2) 0.27527(19) 0.0629(9) Uani 1 1 d . . . H36 H 0.6341 0.2139 0.3013 0.076 Uiso 1 1 calc R . . C41 C 0.2662(3) 0.39473(16) 0.38317(15) 0.0439(6) Uani 1 1 d . . . C42 C 0.2034(4) 0.4073(2) 0.32137(18) 0.0578(8) Uani 1 1 d . . . H42 H 0.1609 0.3699 0.2971 0.069 Uiso 1 1 calc R . . C43 C 0.2029(5) 0.4770(2) 0.2943(2) 0.0733(11) Uani 1 1 d . . . H43 H 0.1586 0.4854 0.2524 0.088 Uiso 1 1 calc R . . C44 C 0.2649(4) 0.5312(2) 0.3279(2) 0.0741(12) Uani 1 1 d . . . H44 H 0.2654 0.5767 0.3089 0.089 Uiso 1 1 calc R . . C45 C 0.3285(4) 0.5195(2) 0.3907(2) 0.0673(10) Uani 1 1 d . . . H45 H 0.3710 0.5574 0.4142 0.081 Uiso 1 1 calc R . . C46 C 0.3292(4) 0.45232(19) 0.4187(2) 0.0575(8) Uani 1 1 d . . . H46 H 0.3713 0.4449 0.4613 0.069 Uiso 1 1 calc R . . C51 C 0.1528(3) 0.32958(16) 0.49024(15) 0.0434(6) Uani 1 1 d . . . C52 C 0.1407(4) 0.28371(18) 0.54350(17) 0.0516(8) Uani 1 1 d . . . H52 H 0.1853 0.2399 0.5455 0.062 Uiso 1 1 calc R . . C53 C 0.0638(4) 0.30181(19) 0.59352(18) 0.0564(8) Uani 1 1 d . . . H53 H 0.0600 0.2713 0.6297 0.068 Uiso 1 1 calc R . . C54 C -0.0067(4) 0.3643(2) 0.5900(2) 0.0608(9) Uani 1 1 d . . . H54 H -0.0559 0.3773 0.6245 0.073 Uiso 1 1 calc R . . C55 C -0.0049(4) 0.4079(2) 0.5358(2) 0.0657(10) Uani 1 1 d . . . H55 H -0.0585 0.4486 0.5316 0.079 Uiso 1 1 calc R . . C56 C 0.0767(3) 0.39138(19) 0.48718(19) 0.0558(8) Uani 1 1 d . . . H56 H 0.0805 0.4226 0.4515 0.067 Uiso 1 1 calc R . . C61 C 0.4302(3) 0.30539(15) 0.46603(16) 0.0445(7) Uani 1 1 d . . . C62 C 0.4634(4) 0.28182(19) 0.53144(18) 0.0572(8) Uani 1 1 d . . . H62 H 0.3967 0.2714 0.5584 0.069 Uiso 1 1 calc R . . C63 C 0.5938(5) 0.2741(2) 0.5556(2) 0.0750(12) Uani 1 1 d . . . H63 H 0.6151 0.2576 0.5988 0.090 Uiso 1 1 calc R . . C64 C 0.6947(5) 0.2904(2) 0.5169(3) 0.0828(15) Uani 1 1 d . . . H64 H 0.7832 0.2848 0.5338 0.099 Uiso 1 1 calc R . . C65 C 0.6638(4) 0.3144(2) 0.4542(3) 0.0732(12) Uani 1 1 d . . . H65 H 0.7319 0.3255 0.4283 0.088 Uiso 1 1 calc R . . C66 C 0.5324(3) 0.3229(2) 0.4277(2) 0.0591(9) Uani 1 1 d . . . H66 H 0.5128 0.3401 0.3847 0.071 Uiso 1 1 calc R . . C71 C -0.0379(4) 0.2049(2) 0.3868(2) 0.0674(11) Uani 1 1 d . . . H71 H -0.0630 0.2048 0.4297 0.081 Uiso 1 1 calc R . . C72 C -0.0165(3) 0.2652(2) 0.34860(19) 0.0578(8) Uani 1 1 d . . . H72 H -0.0260 0.3127 0.3617 0.069 Uiso 1 1 calc R . . C73 C 0.0215(3) 0.2428(2) 0.28734(19) 0.0600(9) Uani 1 1 d . . . H73 H 0.0425 0.2727 0.2531 0.072 Uiso 1 1 calc R . . C74 C 0.0224(3) 0.1673(2) 0.2864(2) 0.0644(10) Uani 1 1 d . . . H74 H 0.0434 0.1384 0.2515 0.077 Uiso 1 1 calc R . . C75 C -0.0140(4) 0.1433(2) 0.3475(3) 0.0719(11) Uani 1 1 d . . . H75 H -0.0213 0.0956 0.3603 0.086 Uiso 1 1 calc R . . P4 P -0.04941(9) 0.40279(5) 0.11755(5) 0.0544(2) Uani 1 1 d . . . F1 F 0.0983(3) 0.37190(19) 0.12642(19) 0.1171(12) Uani 1 1 d . . . F2 F -0.0126(5) 0.4618(4) 0.1671(3) 0.225(4) Uani 1 1 d . . . F3 F -0.1959(2) 0.43400(14) 0.10920(14) 0.0825(7) Uani 1 1 d . . . F4 F -0.0719(4) 0.3582(3) 0.05460(19) 0.1517(19) Uani 1 1 d . . . F5 F -0.0087(6) 0.4621(3) 0.0695(4) 0.220(3) Uani 1 1 d . . . F6 F -0.0875(5) 0.3489(4) 0.1638(4) 0.291(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 Ru 0.03440(13) 0.03828(13) 0.04071(14) -0.00008(8) 0.00825(9) -0.00012(8) P1 0.0637(5) 0.0442(4) 0.0469(4) 0.0066(3) 0.0167(4) 0.0023(4) P2 0.0368(3) 0.0388(4) 0.0375(3) 0.0019(3) 0.0079(3) 0.0015(3) P3 0.0379(4) 0.0373(4) 0.0421(4) -0.0003(3) 0.0080(3) 0.0029(3) C11 0.0400(14) 0.0412(15) 0.0437(14) -0.0001(11) 0.0055(11) 0.0020(11) C12 0.0546(18) 0.0483(17) 0.0499(17) -0.0010(13) 0.0018(14) 0.0127(14) C13 0.059(2) 0.069(2) 0.0541(19) 0.0010(17) -0.0077(16) 0.0103(17) C14 0.059(2) 0.0517(19) 0.068(2) 0.0061(16) -0.0031(17) 0.0154(16) C15 0.057(2) 0.056(2) 0.070(2) -0.0067(17) 0.0081(18) 0.0161(15) C16 0.056(2) 0.061(2) 0.0552(19) -0.0073(16) 0.0008(15) 0.0158(16) C21 0.0422(15) 0.0471(16) 0.0417(14) -0.0022(12) 0.0065(12) 0.0049(12) C22 0.064(2) 0.0524(19) 0.0540(19) -0.0049(15) 0.0093(16) -0.0084(16) C23 0.081(3) 0.048(2) 0.085(3) -0.0127(19) 0.010(2) -0.0097(18) C24 0.085(3) 0.064(2) 0.066(2) -0.0254(19) -0.007(2) 0.010(2) C25 0.076(3) 0.076(3) 0.0461(19) -0.0101(17) 0.0080(18) 0.016(2) C26 0.0557(18) 0.0552(19) 0.0440(16) -0.0008(14) 0.0059(14) 0.0044(15) C31 0.0435(15) 0.0458(16) 0.0471(16) 0.0002(13) 0.0131(12) -0.0033(12) C32 0.054(2) 0.052(2) 0.074(2) 0.0172(16) 0.0183(17) 0.0053(15) C33 0.083(3) 0.059(2) 0.097(3) 0.026(2) 0.033(2) 0.006(2) C34 0.097(3) 0.067(3) 0.088(3) 0.017(2) 0.036(3) -0.023(2) C35 0.058(2) 0.094(3) 0.082(3) 0.012(2) 0.018(2) -0.025(2) C36 0.0460(18) 0.080(3) 0.063(2) 0.0119(19) 0.0055(16) -0.0101(17) C41 0.0438(15) 0.0400(14) 0.0496(16) 0.0019(12) 0.0132(12) 0.0032(11) C42 0.066(2) 0.0511(19) 0.0569(19) 0.0054(15) 0.0119(16) 0.0011(16) C43 0.092(3) 0.065(2) 0.065(2) 0.022(2) 0.019(2) 0.010(2) C44 0.082(3) 0.048(2) 0.098(3) 0.021(2) 0.038(2) 0.0062(19) C45 0.060(2) 0.0441(19) 0.101(3) 0.0014(19) 0.024(2) -0.0039(15) C46 0.054(2) 0.0448(17) 0.073(2) 0.0021(16) 0.0061(17) -0.0028(14) C51 0.0446(15) 0.0381(15) 0.0487(16) -0.0040(12) 0.0104(12) 0.0001(11) C52 0.0568(19) 0.0461(17) 0.0539(19) -0.0031(14) 0.0157(15) 0.0034(14) C53 0.059(2) 0.060(2) 0.0526(19) -0.0024(15) 0.0172(16) -0.0085(15) C54 0.058(2) 0.062(2) 0.066(2) -0.0171(18) 0.0262(17) -0.0060(16) C55 0.060(2) 0.055(2) 0.087(3) -0.0078(19) 0.029(2) 0.0073(16) C56 0.0539(19) 0.0489(18) 0.067(2) 0.0013(15) 0.0197(16) 0.0086(14) C61 0.0427(15) 0.0372(14) 0.0528(17) -0.0086(12) 0.0013(13) 0.0002(11) C62 0.064(2) 0.0529(19) 0.0528(19) -0.0074(15) -0.0052(16) 0.0045(15) C63 0.071(3) 0.069(2) 0.078(3) -0.013(2) -0.023(2) 0.007(2) C64 0.053(2) 0.069(3) 0.119(4) -0.017(2) -0.026(3) 0.0085(19) C65 0.0422(19) 0.065(2) 0.113(4) -0.007(2) 0.010(2) 0.0002(17) C66 0.0456(18) 0.055(2) 0.077(2) -0.0036(18) 0.0098(17) 0.0015(15) C71 0.0383(17) 0.091(3) 0.075(3) 0.001(2) 0.0155(17) -0.0021(17) C72 0.0364(16) 0.065(2) 0.071(2) -0.0088(18) 0.0013(15) 0.0091(14) C73 0.0408(17) 0.074(2) 0.063(2) 0.0065(18) -0.0047(15) -0.0011(16) C74 0.0422(17) 0.080(3) 0.068(2) -0.023(2) -0.0084(16) 0.0018(17) C75 0.0396(17) 0.062(2) 0.113(3) 0.008(2) 0.001(2) -0.0106(16) P4 0.0479(5) 0.0565(5) 0.0582(5) -0.0075(4) 0.0021(4) 0.0051(4) F1 0.0519(14) 0.133(3) 0.160(3) -0.055(2) -0.0194(16) 0.0316(15) F2 0.124(3) 0.261(6) 0.271(7) -0.188(6) -0.074(4) 0.079(4) F3 0.0574(13) 0.0873(18) 0.1017(18) -0.0055(14) 0.0024(12) 0.0201(12) F4 0.111(3) 0.201(4) 0.133(3) -0.094(3) -0.035(2) 0.052(3) F5 0.194(5) 0.114(3) 0.379(9) 0.078(5) 0.163(6) 0.024(3) F6 0.158(4) 0.348(8) 0.398(8) 0.323(8) 0.173(5) 0.143(5) _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 Ru C71 2.209(4) . ? Ru C75 2.219(4) . ? Ru C72 2.219(3) . ? Ru C73 2.228(3) . ? Ru C74 2.238(3) . ? Ru P1 2.2831(9) . ? Ru P3 2.3354(8) . ? Ru P2 2.3568(8) . ? P1 H1P 1.27(2) . ? P1 H2P 1.27(2) . ? P1 H3P 1.27(2) . ? P2 C31 1.830(3) . ? P2 C21 1.836(3) . ? P2 C11 1.838(3) . ? P3 C61 1.828(3) . ? P3 C51 1.844(3) . ? P3 C41 1.850(3) . ? C11 C12 1.383(4) . ? C11 C16 1.385(4) . ? C12 C13 1.390(5) . ? C12 H12 0.9300 . ? C13 C14 1.372(5) . ? C13 H13 0.9300 . ? C14 C15 1.367(5) . ? C14 H14 0.9300 . ? C15 C16 1.383(5) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C21 C22 1.386(5) . ? C21 C26 1.387(4) . ? C22 C23 1.371(5) . ? C22 H22 0.9300 . ? C23 C24 1.408(6) . ? C23 H23 0.9300 . ? C24 C25 1.347(6) . ? C24 H24 0.9300 . ? C25 C26 1.373(5) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C31 C32 1.381(5) . ? C31 C36 1.383(5) . ? C32 C33 1.381(5) . ? C32 H32 0.9300 . ? C33 C34 1.369(7) . ? C33 H33 0.9300 . ? C34 C35 1.372(7) . ? C34 H34 0.9300 . ? C35 C36 1.381(5) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C41 C42 1.363(5) . ? C41 C46 1.405(5) . ? C42 C43 1.406(5) . ? C42 H42 0.9300 . ? C43 C44 1.335(6) . ? C43 H43 0.9300 . ? C44 C45 1.381(6) . ? C44 H44 0.9300 . ? C45 C46 1.372(5) . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? C51 C56 1.381(4) . ? C51 C52 1.390(5) . ? C52 C53 1.380(5) . ? C52 H52 0.9300 . ? C53 C54 1.361(5) . ? C53 H53 0.9300 . ? C54 C55 1.365(6) . ? C54 H54 0.9300 . ? C55 C56 1.382(5) . ? C55 H55 0.9300 . ? C56 H56 0.9300 . ? C61 C66 1.393(5) . ? C61 C62 1.401(5) . ? C62 C63 1.364(6) . ? C62 H62 0.9300 . ? C63 C64 1.383(8) . ? C63 H63 0.9300 . ? C64 C65 1.349(7) . ? C64 H64 0.9300 . ? C65 C66 1.389(5) . ? C65 H65 0.9300 . ? C66 H66 0.9300 . ? C71 C72 1.391(6) . ? C71 C75 1.430(6) . ? C71 H71 0.9300 . ? C72 C73 1.399(5) . ? C72 H72 0.9300 . ? C73 C74 1.405(6) . ? C73 H73 0.9300 . ? C74 C75 1.398(6) . ? C74 H74 0.9300 . ? C75 H75 0.9300 . ? P4 F6 1.450(4) . ? P4 F2 1.508(4) . ? P4 F4 1.517(3) . ? P4 F5 1.554(5) . ? P4 F3 1.583(2) . ? P4 F1 1.592(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 C71 Ru C75 37.69(16) . . ? C71 Ru C72 36.62(15) . . ? C75 Ru C72 61.50(16) . . ? C71 Ru C73 61.51(15) . . ? C75 Ru C73 61.20(16) . . ? C72 Ru C73 36.66(14) . . ? C71 Ru C74 61.94(16) . . ? C75 Ru C74 36.55(16) . . ? C72 Ru C74 61.28(14) . . ? C73 Ru C74 36.66(16) . . ? C71 Ru P1 93.27(12) . . ? C75 Ru P1 87.60(12) . . ? C72 Ru P1 127.87(11) . . ? C73 Ru P1 148.75(11) . . ? C74 Ru P1 116.79(12) . . ? C71 Ru P3 103.65(12) . . ? C75 Ru P3 141.31(13) . . ? C72 Ru P3 87.41(10) . . ? C73 Ru P3 107.75(11) . . ? C74 Ru P3 144.31(12) . . ? P1 Ru P3 95.43(3) . . ? C71 Ru P2 154.98(12) . . ? C75 Ru P2 117.98(13) . . ? C72 Ru P2 140.13(11) . . ? C73 Ru P2 105.03(10) . . ? C74 Ru P2 94.39(10) . . ? P1 Ru P2 90.53(3) . . ? P3 Ru P2 100.59(3) . . ? Ru P1 H1P 129.0(19) . . ? Ru P1 H2P 120.0(19) . . ? H1P P1 H2P 93.8(16) . . ? Ru P1 H3P 118.4(19) . . ? H1P P1 H3P 93.8(16) . . ? H2P P1 H3P 93.8(16) . . ? C31 P2 C21 101.71(14) . . ? C31 P2 C11 102.68(14) . . ? C21 P2 C11 99.03(13) . . ? C31 P2 Ru 117.65(10) . . ? C21 P2 Ru 112.93(10) . . ? C11 P2 Ru 119.84(10) . . ? C61 P3 C51 105.85(15) . . ? C61 P3 C41 98.31(14) . . ? C51 P3 C41 99.83(14) . . ? C61 P3 Ru 120.20(9) . . ? C51 P3 Ru 108.89(10) . . ? C41 P3 Ru 121.10(11) . . ? C12 C11 C16 117.8(3) . . ? C12 C11 P2 119.1(2) . . ? C16 C11 P2 123.0(2) . . ? C11 C12 C13 121.2(3) . . ? C11 C12 H12 119.4 . . ? C13 C12 H12 119.4 . . ? C14 C13 C12 119.8(3) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C15 C14 C13 119.7(3) . . ? C15 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? C14 C15 C16 120.6(3) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C15 C16 C11 120.9(3) . . ? C15 C16 H16 119.6 . . ? C11 C16 H16 119.6 . . ? C22 C21 C26 118.5(3) . . ? C22 C21 P2 118.7(2) . . ? C26 C21 P2 122.7(3) . . ? C23 C22 C21 121.2(3) . . ? C23 C22 H22 119.4 . . ? C21 C22 H22 119.4 . . ? C22 C23 C24 119.2(4) . . ? C22 C23 H23 120.4 . . ? C24 C23 H23 120.4 . . ? C25 C24 C23 119.4(3) . . ? C25 C24 H24 120.3 . . ? C23 C24 H24 120.3 . . ? C24 C25 C26 121.7(4) . . ? C24 C25 H25 119.2 . . ? C26 C25 H25 119.2 . . ? C25 C26 C21 120.0(3) . . ? C25 C26 H26 120.0 . . ? C21 C26 H26 120.0 . . ? C32 C31 C36 118.0(3) . . ? C32 C31 P2 118.3(2) . . ? C36 C31 P2 123.6(3) . . ? C31 C32 C33 121.3(4) . . ? C31 C32 H32 119.3 . . ? C33 C32 H32 119.3 . . ? C34 C33 C32 119.5(4) . . ? C34 C33 H33 120.2 . . ? C32 C33 H33 120.2 . . ? C33 C34 C35 120.2(4) . . ? C33 C34 H34 119.9 . . ? C35 C34 H34 119.9 . . ? C34 C35 C36 120.0(4) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C35 C36 C31 120.8(4) . . ? C35 C36 H36 119.6 . . ? C31 C36 H36 119.6 . . ? C42 C41 C46 118.8(3) . . ? C42 C41 P3 122.5(3) . . ? C46 C41 P3 118.4(3) . . ? C41 C42 C43 119.8(4) . . ? C41 C42 H42 120.1 . . ? C43 C42 H42 120.1 . . ? C44 C43 C42 121.1(4) . . ? C44 C43 H43 119.5 . . ? C42 C43 H43 119.5 . . ? C43 C44 C45 119.8(4) . . ? C43 C44 H44 120.1 . . ? C45 C44 H44 120.1 . . ? C46 C45 C44 120.4(4) . . ? C46 C45 H45 119.8 . . ? C44 C45 H45 119.8 . . ? C45 C46 C41 120.0(4) . . ? C45 C46 H46 120.0 . . ? C41 C46 H46 120.0 . . ? C56 C51 C52 116.9(3) . . ? C56 C51 P3 121.9(2) . . ? C52 C51 P3 121.2(2) . . ? C53 C52 C51 121.3(3) . . ? C53 C52 H52 119.3 . . ? C51 C52 H52 119.3 . . ? C54 C53 C52 120.1(3) . . ? C54 C53 H53 120.0 . . ? C52 C53 H53 120.0 . . ? C53 C54 C55 119.9(3) . . ? C53 C54 H54 120.0 . . ? C55 C54 H54 120.0 . . ? C54 C55 C56 119.9(4) . . ? C54 C55 H55 120.1 . . ? C56 C55 H55 120.1 . . ? C51 C56 C55 121.6(3) . . ? C51 C56 H56 119.2 . . ? C55 C56 H56 119.2 . . ? C66 C61 C62 118.6(3) . . ? C66 C61 P3 117.4(3) . . ? C62 C61 P3 123.7(3) . . ? C63 C62 C61 120.0(4) . . ? C63 C62 H62 120.0 . . ? C61 C62 H62 120.0 . . ? C62 C63 C64 121.0(4) . . ? C62 C63 H63 119.5 . . ? C64 C63 H63 119.5 . . ? C65 C64 C63 119.5(4) . . ? C65 C64 H64 120.2 . . ? C63 C64 H64 120.2 . . ? C64 C65 C66 121.2(4) . . ? C64 C65 H65 119.4 . . ? C66 C65 H65 119.4 . . ? C65 C66 C61 119.6(4) . . ? C65 C66 H66 120.2 . . ? C61 C66 H66 120.2 . . ? C72 C71 C75 107.1(4) . . ? C72 C71 Ru 72.1(2) . . ? C75 C71 Ru 71.5(2) . . ? C72 C71 H71 126.5 . . ? C75 C71 H71 126.5 . . ? Ru C71 H71 121.7 . . ? C71 C72 C73 108.9(4) . . ? C71 C72 Ru 71.3(2) . . ? C73 C72 Ru 72.0(2) . . ? C71 C72 H72 125.6 . . ? C73 C72 H72 125.6 . . ? Ru C72 H72 122.7 . . ? C72 C73 C74 108.2(4) . . ? C72 C73 Ru 71.3(2) . . ? C74 C73 Ru 72.0(2) . . ? C72 C73 H73 125.9 . . ? C74 C73 H73 125.9 . . ? Ru C73 H73 122.5 . . ? C75 C74 C73 107.8(3) . . ? C75 C74 Ru 71.0(2) . . ? C73 C74 Ru 71.30(19) . . ? C75 C74 H74 126.1 . . ? C73 C74 H74 126.1 . . ? Ru C74 H74 123.3 . . ? C74 C75 C71 108.1(4) . . ? C74 C75 Ru 72.5(2) . . ? C71 C75 Ru 70.8(2) . . ? C74 C75 H75 126.0 . . ? C71 C75 H75 126.0 . . ? Ru C75 H75 122.4 . . ? F6 P4 F2 97.9(5) . . ? F6 P4 F4 97.9(5) . . ? F2 P4 F4 164.1(4) . . ? F6 P4 F5 178.5(5) . . ? F2 P4 F5 80.6(4) . . ? F4 P4 F5 83.6(4) . . ? F6 P4 F3 90.8(2) . . ? F2 P4 F3 88.13(18) . . ? F4 P4 F3 93.07(17) . . ? F5 P4 F3 88.8(2) . . ? F6 P4 F1 89.2(2) . . ? F2 P4 F1 91.40(19) . . ? F4 P4 F1 87.39(18) . . ? F5 P4 F1 91.2(3) . . ? F3 P4 F1 179.52(17) . . ? 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 C71 Ru P2 C31 119.3(3) . . . . ? C75 Ru P2 C31 130.64(18) . . . . ? C72 Ru P2 C31 52.6(2) . . . . ? C73 Ru P2 C31 65.61(16) . . . . ? C74 Ru P2 C31 101.28(17) . . . . ? P1 Ru P2 C31 -141.80(12) . . . . ? P3 Ru P2 C31 -46.18(12) . . . . ? C71 Ru P2 C21 1.2(3) . . . . ? C75 Ru P2 C21 12.57(18) . . . . ? C72 Ru P2 C21 -65.50(19) . . . . ? C73 Ru P2 C21 -52.45(16) . . . . ? C74 Ru P2 C21 -16.79(16) . . . . ? P1 Ru P2 C21 100.13(11) . . . . ? P3 Ru P2 C21 -164.25(11) . . . . ? C71 Ru P2 C11 -114.8(3) . . . . ? C75 Ru P2 C11 -103.48(17) . . . . ? C72 Ru P2 C11 178.45(19) . . . . ? C73 Ru P2 C11 -168.50(16) . . . . ? C74 Ru P2 C11 -132.84(17) . . . . ? P1 Ru P2 C11 -15.92(12) . . . . ? P3 Ru P2 C11 79.70(11) . . . . ? C71 Ru P3 C61 144.22(17) . . . . ? C75 Ru P3 C61 142.4(2) . . . . ? C72 Ru P3 C61 177.31(17) . . . . ? C73 Ru P3 C61 -151.73(17) . . . . ? C74 Ru P3 C61 -155.2(2) . . . . ? P1 Ru P3 C61 49.51(13) . . . . ? P2 Ru P3 C61 -42.05(13) . . . . ? C71 Ru P3 C51 22.00(16) . . . . ? C75 Ru P3 C51 20.2(2) . . . . ? C72 Ru P3 C51 55.10(15) . . . . ? C73 Ru P3 C51 86.05(15) . . . . ? C74 Ru P3 C51 82.6(2) . . . . ? P1 Ru P3 C51 -72.71(11) . . . . ? P2 Ru P3 C51 -164.26(11) . . . . ? C71 Ru P3 C41 -92.66(17) . . . . ? C75 Ru P3 C41 -94.4(2) . . . . ? C72 Ru P3 C41 -59.56(16) . . . . ? C73 Ru P3 C41 -28.61(16) . . . . ? C74 Ru P3 C41 -32.1(2) . . . . ? P1 Ru P3 C41 172.63(11) . . . . ? P2 Ru P3 C41 81.08(11) . . . . ? C31 P2 C11 C12 89.2(3) . . . . ? C21 P2 C11 C12 -166.5(3) . . . . ? Ru P2 C11 C12 -43.4(3) . . . . ? C31 P2 C11 C16 -87.1(3) . . . . ? C21 P2 C11 C16 17.2(3) . . . . ? Ru P2 C11 C16 140.3(3) . . . . ? C16 C11 C12 C13 -1.1(5) . . . . ? P2 C11 C12 C13 -177.6(3) . . . . ? C11 C12 C13 C14 0.9(6) . . . . ? C12 C13 C14 C15 0.7(6) . . . . ? C13 C14 C15 C16 -2.0(6) . . . . ? C14 C15 C16 C11 1.8(6) . . . . ? C12 C11 C16 C15 -0.3(5) . . . . ? P2 C11 C16 C15 176.1(3) . . . . ? C31 P2 C21 C22 -179.4(3) . . . . ? C11 P2 C21 C22 75.5(3) . . . . ? Ru P2 C21 C22 -52.4(3) . . . . ? C31 P2 C21 C26 4.4(3) . . . . ? C11 P2 C21 C26 -100.6(3) . . . . ? Ru P2 C21 C26 131.5(2) . . . . ? C26 C21 C22 C23 1.3(5) . . . . ? P2 C21 C22 C23 -175.0(3) . . . . ? C21 C22 C23 C24 -2.0(6) . . . . ? C22 C23 C24 C25 2.1(6) . . . . ? C23 C24 C25 C26 -1.6(6) . . . . ? C24 C25 C26 C21 1.0(6) . . . . ? C22 C21 C26 C25 -0.8(5) . . . . ? P2 C21 C26 C25 175.4(3) . . . . ? C21 P2 C31 C32 75.9(3) . . . . ? C11 P2 C31 C32 178.1(3) . . . . ? Ru P2 C31 C32 -48.0(3) . . . . ? C21 P2 C31 C36 -101.2(3) . . . . ? C11 P2 C31 C36 1.0(3) . . . . ? Ru P2 C31 C36 134.9(3) . . . . ? C36 C31 C32 C33 -0.9(6) . . . . ? P2 C31 C32 C33 -178.2(3) . . . . ? C31 C32 C33 C34 -1.5(7) . . . . ? C32 C33 C34 C35 2.5(8) . . . . ? C33 C34 C35 C36 -1.1(8) . . . . ? C34 C35 C36 C31 -1.4(7) . . . . ? C32 C31 C36 C35 2.4(6) . . . . ? P2 C31 C36 C35 179.5(3) . . . . ? C61 P3 C41 C42 143.1(3) . . . . ? C51 P3 C41 C42 -109.1(3) . . . . ? Ru P3 C41 C42 10.2(3) . . . . ? C61 P3 C41 C46 -42.0(3) . . . . ? C51 P3 C41 C46 65.8(3) . . . . ? Ru P3 C41 C46 -175.0(2) . . . . ? C46 C41 C42 C43 0.2(5) . . . . ? P3 C41 C42 C43 175.0(3) . . . . ? C41 C42 C43 C44 1.0(6) . . . . ? C42 C43 C44 C45 -1.4(7) . . . . ? C43 C44 C45 C46 0.5(6) . . . . ? C44 C45 C46 C41 0.7(6) . . . . ? C42 C41 C46 C45 -1.1(5) . . . . ? P3 C41 C46 C45 -176.1(3) . . . . ? C61 P3 C51 C56 117.6(3) . . . . ? C41 P3 C51 C56 16.0(3) . . . . ? Ru P3 C51 C56 -111.9(3) . . . . ? C61 P3 C51 C52 -65.1(3) . . . . ? C41 P3 C51 C52 -166.7(3) . . . . ? Ru P3 C51 C52 65.4(3) . . . . ? C56 C51 C52 C53 -4.7(5) . . . . ? P3 C51 C52 C53 177.9(3) . . . . ? C51 C52 C53 C54 2.7(6) . . . . ? C52 C53 C54 C55 2.3(6) . . . . ? C53 C54 C55 C56 -5.2(6) . . . . ? C52 C51 C56 C55 1.8(5) . . . . ? P3 C51 C56 C55 179.2(3) . . . . ? C54 C55 C56 C51 3.1(6) . . . . ? C51 P3 C61 C66 -150.6(3) . . . . ? C41 P3 C61 C66 -47.8(3) . . . . ? Ru P3 C61 C66 85.7(3) . . . . ? C51 P3 C61 C62 35.4(3) . . . . ? C41 P3 C61 C62 138.2(3) . . . . ? Ru P3 C61 C62 -88.3(3) . . . . ? C66 C61 C62 C63 -2.2(5) . . . . ? P3 C61 C62 C63 171.7(3) . . . . ? C61 C62 C63 C64 1.1(6) . . . . ? C62 C63 C64 C65 0.1(7) . . . . ? C63 C64 C65 C66 -0.3(7) . . . . ? C64 C65 C66 C61 -0.9(6) . . . . ? C62 C61 C66 C65 2.1(5) . . . . ? P3 C61 C66 C65 -172.3(3) . . . . ? C75 Ru C71 C72 -115.7(4) . . . . ? C73 Ru C71 C72 -36.9(2) . . . . ? C74 Ru C71 C72 -78.7(3) . . . . ? P1 Ru C71 C72 162.5(2) . . . . ? P3 Ru C71 C72 66.1(2) . . . . ? P2 Ru C71 C72 -99.2(3) . . . . ? C72 Ru C71 C75 115.7(4) . . . . ? C73 Ru C71 C75 78.8(3) . . . . ? C74 Ru C71 C75 37.0(3) . . . . ? P1 Ru C71 C75 -81.8(3) . . . . ? P3 Ru C71 C75 -178.2(2) . . . . ? P2 Ru C71 C75 16.5(4) . . . . ? C75 C71 C72 C73 -0.7(4) . . . . ? Ru C71 C72 C73 62.6(2) . . . . ? C75 C71 C72 Ru -63.4(3) . . . . ? C75 Ru C72 C71 38.8(3) . . . . ? C73 Ru C72 C71 117.9(4) . . . . ? C74 Ru C72 C71 80.7(3) . . . . ? P1 Ru C72 C71 -22.3(3) . . . . ? P3 Ru C72 C71 -117.2(2) . . . . ? P2 Ru C72 C71 139.4(2) . . . . ? C71 Ru C72 C73 -117.9(4) . . . . ? C75 Ru C72 C73 -79.1(3) . . . . ? C74 Ru C72 C73 -37.3(2) . . . . ? P1 Ru C72 C73 -140.3(2) . . . . ? P3 Ru C72 C73 124.9(2) . . . . ? P2 Ru C72 C73 21.4(3) . . . . ? C71 C72 C73 C74 0.8(4) . . . . ? Ru C72 C73 C74 63.0(2) . . . . ? C71 C72 C73 Ru -62.2(3) . . . . ? C71 Ru C73 C72 36.8(2) . . . . ? C75 Ru C73 C72 80.0(3) . . . . ? C74 Ru C73 C72 117.2(3) . . . . ? P1 Ru C73 C72 76.6(3) . . . . ? P3 Ru C73 C72 -59.4(2) . . . . ? P2 Ru C73 C72 -166.0(2) . . . . ? C71 Ru C73 C74 -80.4(3) . . . . ? C75 Ru C73 C74 -37.2(2) . . . . ? C72 Ru C73 C74 -117.2(3) . . . . ? P1 Ru C73 C74 -40.6(3) . . . . ? P3 Ru C73 C74 -176.6(2) . . . . ? P2 Ru C73 C74 76.8(2) . . . . ? C72 C73 C74 C75 -0.5(4) . . . . ? Ru C73 C74 C75 62.0(2) . . . . ? C72 C73 C74 Ru -62.5(2) . . . . ? C71 Ru C74 C75 -38.1(2) . . . . ? C72 Ru C74 C75 -80.0(3) . . . . ? C73 Ru C74 C75 -117.2(3) . . . . ? P1 Ru C74 C75 40.5(3) . . . . ? P3 Ru C74 C75 -111.6(3) . . . . ? P2 Ru C74 C75 133.4(2) . . . . ? C71 Ru C74 C73 79.1(2) . . . . ? C75 Ru C74 C73 117.2(3) . . . . ? C72 Ru C74 C73 37.3(2) . . . . ? P1 Ru C74 C73 157.76(19) . . . . ? P3 Ru C74 C73 5.6(3) . . . . ? P2 Ru C74 C73 -109.4(2) . . . . ? C73 C74 C75 C71 0.1(4) . . . . ? Ru C74 C75 C71 62.3(3) . . . . ? C73 C74 C75 Ru -62.2(2) . . . . ? C72 C71 C75 C74 0.4(4) . . . . ? Ru C71 C75 C74 -63.3(3) . . . . ? C72 C71 C75 Ru 63.8(3) . . . . ? C71 Ru C75 C74 117.0(4) . . . . ? C72 Ru C75 C74 79.3(3) . . . . ? C73 Ru C75 C74 37.3(2) . . . . ? P1 Ru C75 C74 -144.5(2) . . . . ? P3 Ru C75 C74 119.8(3) . . . . ? P2 Ru C75 C74 -55.2(3) . . . . ? C72 Ru C75 C71 -37.7(2) . . . . ? C73 Ru C75 C71 -79.7(3) . . . . ? C74 Ru C75 C71 -117.0(4) . . . . ? P1 Ru C75 C71 98.5(3) . . . . ? P3 Ru C75 C71 2.8(4) . . . . ? P2 Ru C75 C71 -172.2(2) . . . . ? ######################################################## # END of CIF ########################################################