# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Chak Po Lau' _publ_contact_author_email BCCPLAU@POLYU.EDU.HK _publ_section_title ; Dialkylamino Cyclopentadienyl Ruthenium (II) Complex-Catalyzed ?-Alkylation of Arylacetonitriles with Primary Alcohols ; loop_ _publ_author_name 'Chak Po Lau.' 'Hung Wai Cheung.' 'Yu Hin Chiu.' 'Juan Li.' 'Zhenyang Lin.' ; Wenxu Zheng ; 'Zhongyuan Zhou.' # Attachment 'M1&M3.cif' data_wai22 _database_code_depnum_ccdc_archive 'CCDC 745961' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H40 B F4 N2 P2 Ru' _chemical_formula_weight 858.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Orthorhombic _symmetry_space_group_name_H-M Pca2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 20.6849(5) _cell_length_b 10.1795(2) _cell_length_c 19.2592(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4055.25(16) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 6435 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 23.07 _exptl_crystal_description BLOCK _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.406 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1756 _exptl_absorpt_coefficient_mu 0.518 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.736 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SAINT ver 6.45 2004; Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33629 _diffrn_reflns_av_R_equivalents 0.0993 _diffrn_reflns_av_sigmaI/netI 0.1014 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 27.38 _reflns_number_total 8863 _reflns_number_gt 5398 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.05(4) _refine_ls_number_reflns 8863 _refine_ls_number_parameters 496 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1001 _refine_ls_R_factor_gt 0.0493 _refine_ls_wR_factor_ref 0.1044 _refine_ls_wR_factor_gt 0.0891 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _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 0.500832(13) 0.18721(2) 0.28156(2) 0.03059(5) Uani 1 1 d . . . P1 P 0.42761(4) 0.35481(9) 0.25425(5) 0.0340(2) Uani 1 1 d . . . P2 P 0.59956(4) 0.29476(8) 0.30643(5) 0.0335(2) Uani 1 1 d . . . N1 N 0.52053(13) 0.1785(3) 0.17688(16) 0.0368(8) Uani 1 1 d . . . N11 N 0.49761(15) -0.1271(3) 0.22638(19) 0.0552(10) Uani 1 1 d . . . C1 C 0.48587(15) -0.0428(3) 0.2791(3) 0.0422(10) Uani 1 1 d . . . C2 C 0.42721(16) 0.0288(3) 0.2912(2) 0.0445(10) Uani 1 1 d . . . H2A H 0.3875 0.0216 0.2636 0.053 Uiso 1 1 calc R . . C3 C 0.4337(2) 0.0985(3) 0.3545(2) 0.0455(11) Uani 1 1 d . . . H3A H 0.3989 0.1444 0.3791 0.055 Uiso 1 1 calc R . . C4 C 0.49639(19) 0.0809(4) 0.37891(19) 0.0461(11) Uani 1 1 d . . . H4A H 0.5130 0.1123 0.4236 0.055 Uiso 1 1 calc R . . C5 C 0.53079(19) -0.0007(3) 0.3308(2) 0.0453(11) Uani 1 1 d . . . H5A H 0.5753 -0.0321 0.3362 0.054 Uiso 1 1 calc R . . C6 C 0.5627(2) -0.1678(4) 0.2105(3) 0.0734(16) Uani 1 1 d . . . H6A H 0.5895 -0.1565 0.2508 0.110 Uiso 1 1 calc R . . H6B H 0.5793 -0.1152 0.1731 0.110 Uiso 1 1 calc R . . H6C H 0.5627 -0.2585 0.1970 0.110 Uiso 1 1 calc R . . C7 C 0.4501(2) -0.1398(4) 0.1710(3) 0.0809(17) Uani 1 1 d . . . H7A H 0.4088 -0.1098 0.1873 0.121 Uiso 1 1 calc R . . H7B H 0.4468 -0.2302 0.1573 0.121 Uiso 1 1 calc R . . H7C H 0.4632 -0.0877 0.1319 0.121 Uiso 1 1 calc R . . C8 C 0.5287(2) 0.1691(4) 0.1183(2) 0.0492(12) Uani 1 1 d . . . C9 C 0.5385(3) 0.1618(5) 0.0435(2) 0.0889(19) Uani 1 1 d . . . C10 C 0.35066(17) 0.2779(3) 0.23102(19) 0.0361(10) Uani 1 1 d . . . C11 C 0.34686(19) 0.2039(4) 0.1716(2) 0.0503(12) Uani 1 1 d . . . H11A H 0.3830 0.1975 0.1431 0.060 Uiso 1 1 calc R . . C12 C 0.2901(2) 0.1378(4) 0.1525(2) 0.0570(13) Uani 1 1 d . . . H12A H 0.2880 0.0922 0.1107 0.068 Uiso 1 1 calc R . . C13 C 0.2384(2) 0.1412(4) 0.1956(2) 0.0560(13) Uani 1 1 d . . . H13A H 0.2006 0.0970 0.1838 0.067 Uiso 1 1 calc R . . C14 C 0.24191(18) 0.2101(4) 0.2568(2) 0.0559(12) Uani 1 1 d . . . H14A H 0.2067 0.2103 0.2868 0.067 Uiso 1 1 calc R . . C15 C 0.29733(15) 0.2795(3) 0.2746(2) 0.0430(10) Uani 1 1 d . . . H15A H 0.2986 0.3271 0.3158 0.052 Uiso 1 1 calc R . . C16 C 0.39917(16) 0.4795(3) 0.31606(18) 0.0362(9) Uani 1 1 d . . . C17 C 0.39689(19) 0.4523(4) 0.3861(2) 0.0495(12) Uani 1 1 d . . . H17A H 0.4138 0.3734 0.4023 0.059 Uiso 1 1 calc R . . C18 C 0.3702(2) 0.5391(4) 0.4326(2) 0.0678(15) Uani 1 1 d . . . H18A H 0.3674 0.5173 0.4794 0.081 Uiso 1 1 calc R . . C19 C 0.3477(2) 0.6571(4) 0.4099(3) 0.0699(15) Uani 1 1 d . . . H19A H 0.3296 0.7163 0.4412 0.084 Uiso 1 1 calc R . . C20 C 0.3516(2) 0.6883(4) 0.3418(2) 0.0727(16) Uani 1 1 d . . . H20A H 0.3380 0.7706 0.3267 0.087 Uiso 1 1 calc R . . C21 C 0.37543(19) 0.6000(3) 0.2950(2) 0.0567(13) Uani 1 1 d . . . H21A H 0.3757 0.6214 0.2480 0.068 Uiso 1 1 calc R . . C22 C 0.44508(17) 0.4493(3) 0.17580(17) 0.0352(10) Uani 1 1 d . . . C23 C 0.39871(19) 0.4818(4) 0.12648(19) 0.0494(12) Uani 1 1 d . . . H23A H 0.3556 0.4617 0.1350 0.059 Uiso 1 1 calc R . . C24 C 0.4153(2) 0.5428(4) 0.0656(2) 0.0615(13) Uani 1 1 d . . . H24A H 0.3831 0.5653 0.0340 0.074 Uiso 1 1 calc R . . C25 C 0.4779(2) 0.5709(4) 0.0507(2) 0.0565(13) Uani 1 1 d . . . H25A H 0.4891 0.6077 0.0082 0.068 Uiso 1 1 calc R . . C26 C 0.5253(2) 0.5434(4) 0.1004(2) 0.0481(11) Uani 1 1 d . . . H26A H 0.5681 0.5668 0.0922 0.058 Uiso 1 1 calc R . . C27 C 0.50873(18) 0.4819(3) 0.16125(19) 0.0409(11) Uani 1 1 d . . . H27A H 0.5408 0.4617 0.1934 0.049 Uiso 1 1 calc R . . C28 C 0.60886(17) 0.4551(3) 0.35106(19) 0.0388(10) Uani 1 1 d . . . C29 C 0.55847(19) 0.5408(3) 0.3552(2) 0.0443(11) Uani 1 1 d . . . H29A H 0.5189 0.5184 0.3357 0.053 Uiso 1 1 calc R . . C30 C 0.5654(2) 0.6604(4) 0.3880(2) 0.0602(14) Uani 1 1 d . . . H30A H 0.5303 0.7172 0.3912 0.072 Uiso 1 1 calc R . . C31 C 0.6233(2) 0.6955(4) 0.4156(2) 0.0626(14) Uani 1 1 d . . . H31A H 0.6279 0.7765 0.4374 0.075 Uiso 1 1 calc R . . C32 C 0.6752(2) 0.6113(4) 0.4113(2) 0.0555(13) Uani 1 1 d . . . H32A H 0.7150 0.6359 0.4296 0.067 Uiso 1 1 calc R . . C33 C 0.66799(19) 0.4907(4) 0.3800(2) 0.0495(12) Uani 1 1 d . . . H33A H 0.7027 0.4329 0.3781 0.059 Uiso 1 1 calc R . . C34 C 0.65265(16) 0.3187(3) 0.23078(19) 0.0375(10) Uani 1 1 d . . . C35 C 0.67670(18) 0.4418(4) 0.2112(2) 0.0485(12) Uani 1 1 d . . . H35A H 0.6682 0.5146 0.2390 0.058 Uiso 1 1 calc R . . C36 C 0.7122(2) 0.4571(4) 0.1523(2) 0.0580(13) Uani 1 1 d . . . H36A H 0.7272 0.5400 0.1402 0.070 Uiso 1 1 calc R . . C37 C 0.7262(2) 0.3504(4) 0.1102(2) 0.0654(15) Uani 1 1 d . . . H37A H 0.7514 0.3614 0.0706 0.079 Uiso 1 1 calc R . . C38 C 0.7028(2) 0.2287(4) 0.1271(2) 0.0589(14) Uani 1 1 d . . . H38A H 0.7116 0.1570 0.0987 0.071 Uiso 1 1 calc R . . C39 C 0.66586(18) 0.2123(4) 0.1867(2) 0.0452(12) Uani 1 1 d . . . H39A H 0.6497 0.1295 0.1976 0.054 Uiso 1 1 calc R . . C40 C 0.64932(18) 0.1951(4) 0.3658(2) 0.0382(11) Uani 1 1 d . . . C41 C 0.69887(18) 0.1133(3) 0.3453(2) 0.0466(11) Uani 1 1 d . . . H41A H 0.7104 0.1084 0.2987 0.056 Uiso 1 1 calc R . . C42 C 0.7315(2) 0.0381(4) 0.3944(2) 0.0609(13) Uani 1 1 d . . . H42A H 0.7649 -0.0169 0.3800 0.073 Uiso 1 1 calc R . . C43 C 0.7159(2) 0.0429(4) 0.4631(2) 0.0660(15) Uani 1 1 d . . . H43A H 0.7383 -0.0080 0.4952 0.079 Uiso 1 1 calc R . . C44 C 0.6671(2) 0.1236(4) 0.4839(2) 0.0641(14) Uani 1 1 d . . . H44A H 0.6565 0.1288 0.5308 0.077 Uiso 1 1 calc R . . C45 C 0.63291(19) 0.1980(4) 0.4361(2) 0.0490(12) Uani 1 1 d . . . H45A H 0.5987 0.2503 0.4509 0.059 Uiso 1 1 calc R . . B1 B 0.3591(3) 0.1800(6) 0.5283(3) 0.0661(17) Uani 1 1 d . . . F1 F 0.32391(15) 0.1920(3) 0.46670(16) 0.1012(11) Uani 1 1 d . . . F2 F 0.34538(14) 0.0615(3) 0.55905(15) 0.0925(10) Uani 1 1 d . . . F3 F 0.42368(13) 0.1918(3) 0.51348(15) 0.0975(10) Uani 1 1 d . . . F4 F 0.34112(15) 0.2788(3) 0.57219(17) 0.1046(11) 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 0.03214(11) 0.02867(10) 0.03097(11) 0.00128(17) 0.00111(14) -0.00005(14) P1 0.0319(5) 0.0364(4) 0.0339(5) 0.0018(4) -0.0002(4) -0.0010(4) P2 0.0346(5) 0.0317(4) 0.0341(5) -0.0016(4) -0.0021(4) 0.0029(4) N1 0.0309(16) 0.0350(16) 0.0447(19) -0.0024(15) 0.0016(14) -0.0009(13) N11 0.055(2) 0.0357(15) 0.075(2) -0.0066(18) -0.006(2) -0.0051(17) C1 0.047(2) 0.0271(14) 0.053(2) 0.013(2) 0.006(2) -0.0006(13) C2 0.0333(17) 0.0331(16) 0.067(3) 0.011(2) 0.000(2) -0.0077(14) C3 0.059(2) 0.037(2) 0.040(2) 0.0083(19) 0.013(2) 0.0002(19) C4 0.058(2) 0.047(2) 0.034(2) 0.0127(18) 0.001(2) -0.002(2) C5 0.045(2) 0.0272(18) 0.064(3) 0.0089(19) -0.003(2) -0.0015(18) C6 0.061(3) 0.062(3) 0.097(4) -0.009(3) 0.011(3) 0.006(2) C7 0.092(4) 0.061(3) 0.090(4) -0.019(3) 0.005(3) -0.015(3) C8 0.051(2) 0.053(2) 0.044(3) 0.001(2) 0.003(2) 0.001(2) C9 0.113(4) 0.119(4) 0.034(3) -0.003(3) 0.008(3) 0.011(4) C10 0.041(2) 0.0309(18) 0.036(2) -0.0011(17) -0.0033(18) -0.0001(16) C11 0.038(2) 0.061(3) 0.051(3) -0.002(2) 0.001(2) -0.007(2) C12 0.054(3) 0.068(3) 0.049(3) -0.014(2) -0.012(2) -0.013(2) C13 0.037(2) 0.070(3) 0.061(3) 0.004(2) -0.007(2) -0.018(2) C14 0.038(2) 0.077(3) 0.052(3) 0.011(2) 0.008(2) -0.011(2) C15 0.0359(18) 0.052(2) 0.042(2) 0.002(2) 0.002(2) -0.0069(15) C16 0.0308(18) 0.0391(19) 0.039(2) -0.0016(18) 0.0003(17) -0.0012(16) C17 0.053(2) 0.042(2) 0.054(3) -0.010(2) -0.007(2) 0.012(2) C18 0.074(3) 0.080(3) 0.050(3) -0.016(3) -0.005(2) 0.010(3) C19 0.074(3) 0.066(3) 0.070(3) -0.022(3) 0.008(3) 0.016(3) C20 0.103(4) 0.046(2) 0.069(3) 0.003(2) 0.020(3) 0.024(3) C21 0.074(3) 0.044(2) 0.053(3) 0.009(2) 0.008(2) 0.0142(19) C22 0.035(2) 0.0384(19) 0.032(2) 0.0047(17) 0.0016(17) 0.0030(17) C23 0.042(2) 0.057(2) 0.050(3) 0.014(2) -0.002(2) -0.007(2) C24 0.065(3) 0.068(3) 0.052(3) 0.024(2) -0.024(2) -0.010(2) C25 0.068(3) 0.058(3) 0.044(2) 0.012(2) 0.000(2) 0.001(2) C26 0.051(2) 0.047(2) 0.045(2) 0.002(2) 0.014(2) -0.010(2) C27 0.042(2) 0.0370(19) 0.043(2) 0.0048(18) 0.0040(19) 0.0023(18) C28 0.036(2) 0.039(2) 0.042(2) -0.0045(19) 0.0027(18) -0.0009(17) C29 0.046(2) 0.038(2) 0.049(2) -0.010(2) 0.000(2) 0.0001(18) C30 0.063(3) 0.044(2) 0.074(3) -0.016(2) 0.010(3) 0.010(2) C31 0.099(4) 0.038(2) 0.050(3) -0.014(2) 0.013(3) -0.010(2) C32 0.065(3) 0.056(2) 0.046(3) -0.002(2) -0.009(2) -0.019(2) C33 0.043(2) 0.057(2) 0.049(2) -0.008(2) -0.002(2) -0.001(2) C34 0.0260(19) 0.046(2) 0.040(2) 0.0030(19) -0.0015(17) 0.0008(17) C35 0.039(2) 0.052(2) 0.054(3) 0.005(2) 0.004(2) 0.001(2) C36 0.041(2) 0.060(3) 0.072(3) 0.015(2) 0.001(2) -0.005(2) C37 0.045(3) 0.089(3) 0.063(3) -0.001(3) 0.015(2) -0.009(2) C38 0.050(3) 0.074(3) 0.054(3) -0.006(2) 0.015(2) 0.006(2) C39 0.042(2) 0.043(2) 0.050(3) -0.003(2) 0.006(2) 0.0043(19) C40 0.037(2) 0.041(2) 0.037(2) -0.0045(19) -0.0064(18) 0.0044(18) C41 0.049(2) 0.045(2) 0.047(2) 0.008(2) -0.004(2) 0.0033(19) C42 0.057(3) 0.062(3) 0.064(3) 0.002(2) -0.010(2) 0.022(2) C43 0.067(3) 0.078(3) 0.052(3) 0.011(3) -0.024(2) 0.019(3) C44 0.076(3) 0.080(3) 0.036(2) 0.002(2) -0.017(2) 0.000(3) C45 0.055(3) 0.049(2) 0.044(2) -0.004(2) -0.001(2) 0.014(2) B1 0.066(3) 0.086(4) 0.046(3) -0.016(3) 0.002(3) -0.031(3) F1 0.095(2) 0.128(2) 0.080(2) 0.001(2) -0.0016(18) -0.032(2) F2 0.104(2) 0.0747(17) 0.099(2) 0.0042(17) 0.0090(18) -0.0190(16) F3 0.0699(17) 0.136(2) 0.087(2) -0.0352(18) 0.0204(16) -0.0416(17) F4 0.113(2) 0.0922(19) 0.108(2) -0.037(2) 0.034(2) -0.0184(18) _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 N1 2.059(3) . ? Ru1 C4 2.167(4) . ? Ru1 C3 2.172(4) . ? Ru1 C5 2.224(3) . ? Ru1 C2 2.226(3) . ? Ru1 P1 2.3413(9) . ? Ru1 C1 2.363(3) . ? Ru1 P2 2.3662(9) . ? P1 C22 1.827(3) . ? P1 C10 1.830(4) . ? P1 C16 1.837(3) . ? P2 C34 1.841(4) . ? P2 C40 1.843(4) . ? P2 C28 1.855(4) . ? N1 C8 1.145(5) . ? N11 C1 1.351(5) . ? N11 C6 1.442(5) . ? N11 C7 1.457(6) . ? C1 C5 1.429(6) . ? C1 C2 1.435(4) . ? C2 C3 1.418(5) . ? C2 H2A 0.9800 . ? C3 C4 1.390(5) . ? C3 H3A 0.9800 . ? C4 C5 1.433(5) . ? C4 H4A 0.9800 . ? C5 H5A 0.9800 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 C9 1.456(6) . ? C10 C11 1.372(5) . ? C10 C15 1.387(5) . ? C11 C12 1.403(5) . ? C11 H11A 0.9300 . ? C12 C13 1.354(6) . ? C12 H12A 0.9300 . ? C13 C14 1.374(6) . ? C13 H13A 0.9300 . ? C14 C15 1.390(5) . ? C14 H14A 0.9300 . ? C15 H15A 0.9300 . ? C16 C17 1.379(5) . ? C16 C21 1.383(5) . ? C17 C18 1.374(5) . ? C17 H17A 0.9300 . ? C18 C19 1.361(6) . ? C18 H18A 0.9300 . ? C19 C20 1.352(6) . ? C19 H19A 0.9300 . ? C20 C21 1.365(6) . ? C20 H20A 0.9300 . ? C21 H21A 0.9300 . ? C22 C27 1.386(5) . ? C22 C23 1.390(5) . ? C23 C24 1.370(5) . ? C23 H23A 0.9300 . ? C24 C25 1.358(6) . ? C24 H24A 0.9300 . ? C25 C26 1.399(6) . ? C25 H25A 0.9300 . ? C26 C27 1.372(5) . ? C26 H26A 0.9300 . ? C27 H27A 0.9300 . ? C28 C29 1.362(5) . ? C28 C33 1.392(5) . ? C29 C30 1.379(5) . ? C29 H29A 0.9300 . ? C30 C31 1.358(6) . ? C30 H30A 0.9300 . ? C31 C32 1.375(6) . ? C31 H31A 0.9300 . ? C32 C33 1.376(5) . ? C32 H32A 0.9300 . ? C33 H33A 0.9300 . ? C34 C35 1.400(5) . ? C34 C39 1.403(5) . ? C35 C36 1.360(6) . ? C35 H35A 0.9300 . ? C36 C37 1.386(6) . ? C36 H36A 0.9300 . ? C37 C38 1.370(6) . ? C37 H37A 0.9300 . ? C38 C39 1.389(5) . ? C38 H38A 0.9300 . ? C39 H39A 0.9300 . ? C40 C41 1.378(5) . ? C40 C45 1.395(5) . ? C41 C42 1.393(5) . ? C41 H41A 0.9300 . ? C42 C43 1.362(6) . ? C42 H42A 0.9300 . ? C43 C44 1.363(6) . ? C43 H43A 0.9300 . ? C44 C45 1.387(6) . ? C44 H44A 0.9300 . ? C45 H45A 0.9300 . ? B1 F4 1.365(6) . ? B1 F3 1.372(6) . ? B1 F2 1.374(6) . ? B1 F1 1.397(6) . ? 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 Ru1 C4 146.55(12) . . ? N1 Ru1 C3 137.92(13) . . ? C4 Ru1 C3 37.37(14) . . ? N1 Ru1 C5 109.02(13) . . ? C4 Ru1 C5 38.08(14) . . ? C3 Ru1 C5 62.87(14) . . ? N1 Ru1 C2 100.70(13) . . ? C4 Ru1 C2 62.44(15) . . ? C3 Ru1 C2 37.59(14) . . ? C5 Ru1 C2 62.09(13) . . ? N1 Ru1 P1 86.52(8) . . ? C4 Ru1 P1 122.06(11) . . ? C3 Ru1 P1 92.01(10) . . ? C5 Ru1 P1 154.57(11) . . ? C2 Ru1 P1 95.96(8) . . ? N1 Ru1 C1 87.90(15) . . ? C4 Ru1 C1 61.12(16) . . ? C3 Ru1 C1 61.13(14) . . ? C5 Ru1 C1 36.14(14) . . ? C2 Ru1 C1 36.29(11) . . ? P1 Ru1 C1 129.27(8) . . ? N1 Ru1 P2 92.71(8) . . ? C4 Ru1 P2 95.30(11) . . ? C3 Ru1 P2 127.81(11) . . ? C5 Ru1 P2 94.08(10) . . ? C2 Ru1 P2 155.37(10) . . ? P1 Ru1 P2 105.47(3) . . ? C1 Ru1 P2 125.15(8) . . ? C22 P1 C10 101.26(16) . . ? C22 P1 C16 103.63(16) . . ? C10 P1 C16 100.12(16) . . ? C22 P1 Ru1 116.19(12) . . ? C10 P1 Ru1 107.80(11) . . ? C16 P1 Ru1 124.41(12) . . ? C34 P2 C40 103.36(17) . . ? C34 P2 C28 100.86(16) . . ? C40 P2 C28 97.98(17) . . ? C34 P2 Ru1 114.58(12) . . ? C40 P2 Ru1 110.67(12) . . ? C28 P2 Ru1 126.19(12) . . ? C8 N1 Ru1 176.3(3) . . ? C1 N11 C6 120.6(3) . . ? C1 N11 C7 119.0(3) . . ? C6 N11 C7 116.7(4) . . ? N11 C1 C5 126.7(3) . . ? N11 C1 C2 126.6(4) . . ? C5 C1 C2 106.5(4) . . ? N11 C1 Ru1 128.4(3) . . ? C5 C1 Ru1 66.62(18) . . ? C2 C1 Ru1 66.65(16) . . ? C3 C2 C1 108.3(3) . . ? C3 C2 Ru1 69.14(19) . . ? C1 C2 Ru1 77.06(18) . . ? C3 C2 H2A 125.6 . . ? C1 C2 H2A 125.6 . . ? Ru1 C2 H2A 125.6 . . ? C4 C3 C2 108.4(3) . . ? C4 C3 Ru1 71.1(2) . . ? C2 C3 Ru1 73.3(2) . . ? C4 C3 H3A 125.7 . . ? C2 C3 H3A 125.7 . . ? Ru1 C3 H3A 125.7 . . ? C3 C4 C5 108.6(3) . . ? C3 C4 Ru1 71.5(2) . . ? C5 C4 Ru1 73.1(2) . . ? C3 C4 H4A 125.6 . . ? C5 C4 H4A 125.6 . . ? Ru1 C4 H4A 125.6 . . ? C1 C5 C4 107.6(3) . . ? C1 C5 Ru1 77.2(2) . . ? C4 C5 Ru1 68.8(2) . . ? C1 C5 H5A 125.9 . . ? C4 C5 H5A 125.9 . . ? Ru1 C5 H5A 125.9 . . ? N11 C6 H6A 109.5 . . ? N11 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N11 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N11 C7 H7A 109.5 . . ? N11 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? N11 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N1 C8 C9 178.1(5) . . ? C11 C10 C15 117.8(3) . . ? C11 C10 P1 119.2(3) . . ? C15 C10 P1 122.6(3) . . ? C10 C11 C12 122.0(4) . . ? C10 C11 H11A 119.0 . . ? C12 C11 H11A 119.0 . . ? C13 C12 C11 119.2(4) . . ? C13 C12 H12A 120.4 . . ? C11 C12 H12A 120.4 . . ? C12 C13 C14 119.8(4) . . ? C12 C13 H13A 120.1 . . ? C14 C13 H13A 120.1 . . ? C13 C14 C15 121.0(4) . . ? C13 C14 H14A 119.5 . . ? C15 C14 H14A 119.5 . . ? C10 C15 C14 120.0(4) . . ? C10 C15 H15A 120.0 . . ? C14 C15 H15A 120.0 . . ? C17 C16 C21 117.0(3) . . ? C17 C16 P1 120.4(3) . . ? C21 C16 P1 122.5(3) . . ? C18 C17 C16 121.5(4) . . ? C18 C17 H17A 119.3 . . ? C16 C17 H17A 119.3 . . ? C19 C18 C17 119.7(4) . . ? C19 C18 H18A 120.1 . . ? C17 C18 H18A 120.1 . . ? C20 C19 C18 120.0(4) . . ? C20 C19 H19A 120.0 . . ? C18 C19 H19A 120.0 . . ? C19 C20 C21 120.5(4) . . ? C19 C20 H20A 119.8 . . ? C21 C20 H20A 119.8 . . ? C20 C21 C16 121.3(4) . . ? C20 C21 H21A 119.4 . . ? C16 C21 H21A 119.4 . . ? C27 C22 C23 117.4(3) . . ? C27 C22 P1 118.8(3) . . ? C23 C22 P1 123.6(3) . . ? C24 C23 C22 121.3(4) . . ? C24 C23 H23A 119.3 . . ? C22 C23 H23A 119.3 . . ? C25 C24 C23 121.0(4) . . ? C25 C24 H24A 119.5 . . ? C23 C24 H24A 119.5 . . ? C24 C25 C26 118.8(4) . . ? C24 C25 H25A 120.6 . . ? C26 C25 H25A 120.6 . . ? C27 C26 C25 120.0(4) . . ? C27 C26 H26A 120.0 . . ? C25 C26 H26A 120.0 . . ? C26 C27 C22 121.3(4) . . ? C26 C27 H27A 119.3 . . ? C22 C27 H27A 119.3 . . ? C29 C28 C33 118.8(3) . . ? C29 C28 P2 120.8(3) . . ? C33 C28 P2 120.4(3) . . ? C28 C29 C30 120.8(4) . . ? C28 C29 H29A 119.6 . . ? C30 C29 H29A 119.6 . . ? C31 C30 C29 120.2(4) . . ? C31 C30 H30A 119.9 . . ? C29 C30 H30A 119.9 . . ? C30 C31 C32 120.1(4) . . ? C30 C31 H31A 120.0 . . ? C32 C31 H31A 120.0 . . ? C31 C32 C33 119.8(4) . . ? C31 C32 H32A 120.1 . . ? C33 C32 H32A 120.1 . . ? C32 C33 C28 120.2(4) . . ? C32 C33 H33A 119.9 . . ? C28 C33 H33A 119.9 . . ? C35 C34 C39 117.4(3) . . ? C35 C34 P2 122.9(3) . . ? C39 C34 P2 119.5(3) . . ? C36 C35 C34 121.2(4) . . ? C36 C35 H35A 119.4 . . ? C34 C35 H35A 119.4 . . ? C35 C36 C37 120.8(4) . . ? C35 C36 H36A 119.6 . . ? C37 C36 H36A 119.6 . . ? C38 C37 C36 119.7(4) . . ? C38 C37 H37A 120.2 . . ? C36 C37 H37A 120.2 . . ? C37 C38 C39 120.0(4) . . ? C37 C38 H38A 120.0 . . ? C39 C38 H38A 120.0 . . ? C38 C39 C34 120.9(4) . . ? C38 C39 H39A 119.5 . . ? C34 C39 H39A 119.5 . . ? C41 C40 C45 118.2(4) . . ? C41 C40 P2 124.7(3) . . ? C45 C40 P2 117.0(3) . . ? C40 C41 C42 119.9(4) . . ? C40 C41 H41A 120.1 . . ? C42 C41 H41A 120.1 . . ? C43 C42 C41 121.7(4) . . ? C43 C42 H42A 119.2 . . ? C41 C42 H42A 119.2 . . ? C42 C43 C44 118.9(4) . . ? C42 C43 H43A 120.5 . . ? C44 C43 H43A 120.5 . . ? C43 C44 C45 120.8(4) . . ? C43 C44 H44A 119.6 . . ? C45 C44 H44A 119.6 . . ? C44 C45 C40 120.6(4) . . ? C44 C45 H45A 119.7 . . ? C40 C45 H45A 119.7 . . ? F4 B1 F3 109.2(4) . . ? F4 B1 F2 108.9(4) . . ? F3 B1 F2 111.6(5) . . ? F4 B1 F1 108.6(5) . . ? F3 B1 F1 108.8(4) . . ? F2 B1 F1 109.6(4) . . ? 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 Ru1 P1 C22 -26.79(15) . . . . ? C4 Ru1 P1 C22 171.71(17) . . . . ? C3 Ru1 P1 C22 -164.68(16) . . . . ? C5 Ru1 P1 C22 -156.0(3) . . . . ? C2 Ru1 P1 C22 -127.20(17) . . . . ? C1 Ru1 P1 C22 -111.2(2) . . . . ? P2 Ru1 P1 C22 65.06(13) . . . . ? N1 Ru1 P1 C10 85.95(15) . . . . ? C4 Ru1 P1 C10 -75.55(18) . . . . ? C3 Ru1 P1 C10 -51.94(16) . . . . ? C5 Ru1 P1 C10 -43.3(3) . . . . ? C2 Ru1 P1 C10 -14.46(17) . . . . ? C1 Ru1 P1 C10 1.5(2) . . . . ? P2 Ru1 P1 C10 177.81(13) . . . . ? N1 Ru1 P1 C16 -157.72(15) . . . . ? C4 Ru1 P1 C16 40.78(18) . . . . ? C3 Ru1 P1 C16 64.39(17) . . . . ? C5 Ru1 P1 C16 73.0(3) . . . . ? C2 Ru1 P1 C16 101.87(17) . . . . ? C1 Ru1 P1 C16 117.8(2) . . . . ? P2 Ru1 P1 C16 -65.86(14) . . . . ? N1 Ru1 P2 C34 -2.90(14) . . . . ? C4 Ru1 P2 C34 144.58(16) . . . . ? C3 Ru1 P2 C34 164.84(17) . . . . ? C5 Ru1 P2 C34 106.39(16) . . . . ? C2 Ru1 P2 C34 120.4(3) . . . . ? P1 Ru1 P2 C34 -90.05(13) . . . . ? C1 Ru1 P2 C34 86.4(2) . . . . ? N1 Ru1 P2 C40 -119.27(15) . . . . ? C4 Ru1 P2 C40 28.22(17) . . . . ? C3 Ru1 P2 C40 48.48(18) . . . . ? C5 Ru1 P2 C40 -9.97(17) . . . . ? C2 Ru1 P2 C40 4.0(3) . . . . ? P1 Ru1 P2 C40 153.59(13) . . . . ? C1 Ru1 P2 C40 -29.9(2) . . . . ? N1 Ru1 P2 C28 123.35(17) . . . . ? C4 Ru1 P2 C28 -89.16(18) . . . . ? C3 Ru1 P2 C28 -68.90(19) . . . . ? C5 Ru1 P2 C28 -127.35(18) . . . . ? C2 Ru1 P2 C28 -113.3(3) . . . . ? P1 Ru1 P2 C28 36.21(15) . . . . ? C1 Ru1 P2 C28 -147.3(2) . . . . ? C4 Ru1 N1 C8 65(5) . . . . ? C3 Ru1 N1 C8 3(5) . . . . ? C5 Ru1 N1 C8 73(5) . . . . ? C2 Ru1 N1 C8 9(5) . . . . ? P1 Ru1 N1 C8 -86(5) . . . . ? C1 Ru1 N1 C8 44(5) . . . . ? P2 Ru1 N1 C8 169(5) . . . . ? C6 N11 C1 C5 -10.6(6) . . . . ? C7 N11 C1 C5 -168.4(4) . . . . ? C6 N11 C1 C2 164.8(4) . . . . ? C7 N11 C1 C2 6.9(6) . . . . ? C6 N11 C1 Ru1 77.1(4) . . . . ? C7 N11 C1 Ru1 -80.7(4) . . . . ? N1 Ru1 C1 N11 7.8(3) . . . . ? C4 Ru1 C1 N11 -159.0(4) . . . . ? C3 Ru1 C1 N11 158.1(4) . . . . ? C5 Ru1 C1 N11 -119.2(4) . . . . ? C2 Ru1 C1 N11 119.2(5) . . . . ? P1 Ru1 C1 N11 91.6(3) . . . . ? P2 Ru1 C1 N11 -84.0(3) . . . . ? N1 Ru1 C1 C5 127.1(2) . . . . ? C4 Ru1 C1 C5 -39.7(2) . . . . ? C3 Ru1 C1 C5 -82.7(3) . . . . ? C2 Ru1 C1 C5 -121.6(4) . . . . ? P1 Ru1 C1 C5 -149.13(19) . . . . ? P2 Ru1 C1 C5 35.2(3) . . . . ? N1 Ru1 C1 C2 -111.3(3) . . . . ? C4 Ru1 C1 C2 81.9(3) . . . . ? C3 Ru1 C1 C2 38.9(2) . . . . ? C5 Ru1 C1 C2 121.6(4) . . . . ? P1 Ru1 C1 C2 -27.5(3) . . . . ? P2 Ru1 C1 C2 156.8(2) . . . . ? N11 C1 C2 C3 175.9(3) . . . . ? C5 C1 C2 C3 -8.0(4) . . . . ? Ru1 C1 C2 C3 -62.6(2) . . . . ? N11 C1 C2 Ru1 -121.5(4) . . . . ? C5 C1 C2 Ru1 54.6(2) . . . . ? N1 Ru1 C2 C3 -173.1(2) . . . . ? C4 Ru1 C2 C3 37.7(2) . . . . ? C5 Ru1 C2 C3 80.9(2) . . . . ? P1 Ru1 C2 C3 -85.5(2) . . . . ? C1 Ru1 C2 C3 115.6(3) . . . . ? P2 Ru1 C2 C3 65.1(3) . . . . ? N1 Ru1 C2 C1 71.3(3) . . . . ? C4 Ru1 C2 C1 -77.9(3) . . . . ? C3 Ru1 C2 C1 -115.6(3) . . . . ? C5 Ru1 C2 C1 -34.6(3) . . . . ? P1 Ru1 C2 C1 158.9(3) . . . . ? P2 Ru1 C2 C1 -50.5(4) . . . . ? C1 C2 C3 C4 4.9(4) . . . . ? Ru1 C2 C3 C4 -62.9(3) . . . . ? C1 C2 C3 Ru1 67.8(2) . . . . ? N1 Ru1 C3 C4 127.0(2) . . . . ? C5 Ru1 C3 C4 38.2(2) . . . . ? C2 Ru1 C3 C4 116.8(3) . . . . ? P1 Ru1 C3 C4 -146.0(2) . . . . ? C1 Ru1 C3 C4 79.2(2) . . . . ? P2 Ru1 C3 C4 -34.6(3) . . . . ? N1 Ru1 C3 C2 10.1(3) . . . . ? C4 Ru1 C3 C2 -116.8(3) . . . . ? C5 Ru1 C3 C2 -78.7(2) . . . . ? P1 Ru1 C3 C2 97.17(19) . . . . ? C1 Ru1 C3 C2 -37.6(2) . . . . ? P2 Ru1 C3 C2 -151.42(16) . . . . ? C2 C3 C4 C5 0.1(4) . . . . ? Ru1 C3 C4 C5 -64.2(2) . . . . ? C2 C3 C4 Ru1 64.2(2) . . . . ? N1 Ru1 C4 C3 -103.7(3) . . . . ? C5 Ru1 C4 C3 -116.9(3) . . . . ? C2 Ru1 C4 C3 -37.9(2) . . . . ? P1 Ru1 C4 C3 41.2(2) . . . . ? C1 Ru1 C4 C3 -79.3(2) . . . . ? P2 Ru1 C4 C3 153.2(2) . . . . ? N1 Ru1 C4 C5 13.3(4) . . . . ? C3 Ru1 C4 C5 116.9(3) . . . . ? C2 Ru1 C4 C5 79.0(2) . . . . ? P1 Ru1 C4 C5 158.18(18) . . . . ? C1 Ru1 C4 C5 37.7(2) . . . . ? P2 Ru1 C4 C5 -89.8(2) . . . . ? N11 C1 C5 C4 -176.0(4) . . . . ? C2 C1 C5 C4 7.9(4) . . . . ? Ru1 C1 C5 C4 62.6(2) . . . . ? N11 C1 C5 Ru1 121.5(4) . . . . ? C2 C1 C5 Ru1 -54.6(2) . . . . ? C3 C4 C5 C1 -5.1(4) . . . . ? Ru1 C4 C5 C1 -68.2(3) . . . . ? C3 C4 C5 Ru1 63.1(3) . . . . ? N1 Ru1 C5 C1 -57.5(3) . . . . ? C4 Ru1 C5 C1 114.8(3) . . . . ? C3 Ru1 C5 C1 77.4(2) . . . . ? C2 Ru1 C5 C1 34.8(2) . . . . ? P1 Ru1 C5 C1 67.6(3) . . . . ? P2 Ru1 C5 C1 -151.8(2) . . . . ? N1 Ru1 C5 C4 -172.3(2) . . . . ? C3 Ru1 C5 C4 -37.4(2) . . . . ? C2 Ru1 C5 C4 -80.0(2) . . . . ? P1 Ru1 C5 C4 -47.2(4) . . . . ? C1 Ru1 C5 C4 -114.8(3) . . . . ? P2 Ru1 C5 C4 93.4(2) . . . . ? Ru1 N1 C8 C9 113(14) . . . . ? C22 P1 C10 C11 55.4(3) . . . . ? C16 P1 C10 C11 161.7(3) . . . . ? Ru1 P1 C10 C11 -67.0(3) . . . . ? C22 P1 C10 C15 -131.4(3) . . . . ? C16 P1 C10 C15 -25.2(3) . . . . ? Ru1 P1 C10 C15 106.1(3) . . . . ? C15 C10 C11 C12 3.7(6) . . . . ? P1 C10 C11 C12 177.2(3) . . . . ? C10 C11 C12 C13 -3.4(6) . . . . ? C11 C12 C13 C14 0.7(6) . . . . ? C12 C13 C14 C15 1.6(6) . . . . ? C11 C10 C15 C14 -1.4(5) . . . . ? P1 C10 C15 C14 -174.6(3) . . . . ? C13 C14 C15 C10 -1.3(6) . . . . ? C22 P1 C16 C17 -163.3(3) . . . . ? C10 P1 C16 C17 92.3(3) . . . . ? Ru1 P1 C16 C17 -27.6(4) . . . . ? C22 P1 C16 C21 20.9(3) . . . . ? C10 P1 C16 C21 -83.4(3) . . . . ? Ru1 P1 C16 C21 156.7(3) . . . . ? C21 C16 C17 C18 2.2(6) . . . . ? P1 C16 C17 C18 -173.8(3) . . . . ? C16 C17 C18 C19 -2.7(6) . . . . ? C17 C18 C19 C20 0.1(7) . . . . ? C18 C19 C20 C21 2.9(7) . . . . ? C19 C20 C21 C16 -3.4(7) . . . . ? C17 C16 C21 C20 0.8(6) . . . . ? P1 C16 C21 C20 176.7(3) . . . . ? C10 P1 C22 C27 -156.0(3) . . . . ? C16 P1 C22 C27 100.6(3) . . . . ? Ru1 P1 C22 C27 -39.5(3) . . . . ? C10 P1 C22 C23 18.6(3) . . . . ? C16 P1 C22 C23 -84.8(3) . . . . ? Ru1 P1 C22 C23 135.1(3) . . . . ? C27 C22 C23 C24 0.5(5) . . . . ? P1 C22 C23 C24 -174.2(3) . . . . ? C22 C23 C24 C25 1.6(6) . . . . ? C23 C24 C25 C26 -3.7(6) . . . . ? C24 C25 C26 C27 3.9(6) . . . . ? C25 C26 C27 C22 -1.9(5) . . . . ? C23 C22 C27 C26 -0.3(5) . . . . ? P1 C22 C27 C26 174.7(3) . . . . ? C34 P2 C28 C29 112.4(3) . . . . ? C40 P2 C28 C29 -142.2(3) . . . . ? Ru1 P2 C28 C29 -19.3(4) . . . . ? C34 P2 C28 C33 -66.5(3) . . . . ? C40 P2 C28 C33 38.8(3) . . . . ? Ru1 P2 C28 C33 161.8(3) . . . . ? C33 C28 C29 C30 -0.6(6) . . . . ? P2 C28 C29 C30 -179.6(3) . . . . ? C28 C29 C30 C31 1.3(6) . . . . ? C29 C30 C31 C32 -0.5(7) . . . . ? C30 C31 C32 C33 -1.0(6) . . . . ? C31 C32 C33 C28 1.6(6) . . . . ? C29 C28 C33 C32 -0.8(6) . . . . ? P2 C28 C33 C32 178.2(3) . . . . ? C40 P2 C34 C35 -114.3(3) . . . . ? C28 P2 C34 C35 -13.3(3) . . . . ? Ru1 P2 C34 C35 125.2(3) . . . . ? C40 P2 C34 C39 71.2(3) . . . . ? C28 P2 C34 C39 172.2(3) . . . . ? Ru1 P2 C34 C39 -49.3(3) . . . . ? C39 C34 C35 C36 -0.9(6) . . . . ? P2 C34 C35 C36 -175.5(3) . . . . ? C34 C35 C36 C37 -0.7(6) . . . . ? C35 C36 C37 C38 1.5(7) . . . . ? C36 C37 C38 C39 -0.8(7) . . . . ? C37 C38 C39 C34 -0.8(6) . . . . ? C35 C34 C39 C38 1.6(6) . . . . ? P2 C34 C39 C38 176.4(3) . . . . ? C34 P2 C40 C41 -25.4(4) . . . . ? C28 P2 C40 C41 -128.6(3) . . . . ? Ru1 P2 C40 C41 97.7(3) . . . . ? C34 P2 C40 C45 158.2(3) . . . . ? C28 P2 C40 C45 55.0(3) . . . . ? Ru1 P2 C40 C45 -78.6(3) . . . . ? C45 C40 C41 C42 -0.9(6) . . . . ? P2 C40 C41 C42 -177.2(3) . . . . ? C40 C41 C42 C43 -0.1(6) . . . . ? C41 C42 C43 C44 0.0(7) . . . . ? C42 C43 C44 C45 1.1(7) . . . . ? C43 C44 C45 C40 -2.2(7) . . . . ? C41 C40 C45 C44 2.0(6) . . . . ? P2 C40 C45 C44 178.6(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 C3 H3A F1 0.98 2.34 3.277(5) 158.9 . C4 H4A F3 0.98 2.66 3.202(5) 115.3 . _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.38 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.633 _refine_diff_density_min -0.534 _refine_diff_density_rms 0.075 #===END data_chw6 _database_code_depnum_ccdc_archive 'CCDC 745962' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H47 B F4 N P2 Ru' _chemical_formula_weight 935.73 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.232(4) _cell_length_b 18.121(3) _cell_length_c 23.195(4) _cell_angle_alpha 90.00 _cell_angle_beta 117.111(3) _cell_angle_gamma 90.00 _cell_volume 9066(3) _cell_formula_units_Z 8 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 955 _cell_measurement_theta_min 2.89 _cell_measurement_theta_max 23.07 _exptl_crystal_description block _exptl_crystal_colour golden _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.371 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3848 _exptl_absorpt_coefficient_mu 0.469 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.774 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SAINT ver 6.45 2003; SADABS Bruker' _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29510 _diffrn_reflns_av_R_equivalents 0.0554 _diffrn_reflns_av_sigmaI/netI 0.0422 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 23.34 _reflns_number_total 6541 _reflns_number_gt 5141 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+15.7625P] 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 6541 _refine_ls_number_parameters 552 _refine_ls_number_restraints 78 _refine_ls_R_factor_all 0.0617 _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.1236 _refine_ls_wR_factor_gt 0.1129 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.003 _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 0.192935(10) 0.438703(12) 0.216569(10) 0.03871(6) Uani 1 1 d . . . P1 P 0.18035(3) 0.42952(4) 0.11105(3) 0.03569(18) Uani 1 1 d . . . P2 P 0.23730(3) 0.55567(4) 0.24040(3) 0.03863(19) Uani 1 1 d . . . N1 N 0.10776(10) 0.48642(13) 0.18825(10) 0.0425(6) Uani 1 1 d . . . C1 C 0.16930(16) 0.33954(18) 0.25729(16) 0.0703(10) Uani 1 1 d . . . H1A H 0.1275 0.3206 0.2448 0.084 Uiso 1 1 calc R . . C2 C 0.20865(15) 0.31802(17) 0.23093(15) 0.0636(10) Uani 1 1 d . . . H2A H 0.1987 0.2815 0.1964 0.076 Uiso 1 1 calc R . . C3 C 0.26548(15) 0.35489(18) 0.26372(15) 0.0637(10) Uani 1 1 d . . . H3A H 0.3022 0.3478 0.2569 0.076 Uiso 1 1 calc R . . C4 C 0.26210(17) 0.3990(2) 0.31216(15) 0.0707(12) Uani 1 1 d . . . H4A H 0.2960 0.4281 0.3448 0.085 Uiso 1 1 calc R . . C5 C 0.20215(18) 0.3905(2) 0.30769(16) 0.0757(11) Uani 1 1 d . . . H5A H 0.1874 0.4125 0.3367 0.091 Uiso 1 1 calc R . . C6 C 0.06135(13) 0.51193(17) 0.17735(13) 0.0483(8) Uani 1 1 d . . . C7 C 0.00205(15) 0.5473(2) 0.1612(2) 0.0818(13) Uani 1 1 d . . . H7A H 0.0089 0.5912 0.1867 0.123 Uiso 1 1 calc R . . H7B H -0.0238 0.5140 0.1703 0.123 Uiso 1 1 calc R . . H7C H -0.0180 0.5599 0.1161 0.123 Uiso 1 1 calc R . . C8 C 0.14476(11) 0.50219(15) 0.04929(12) 0.0385(7) Uani 1 1 d . . . C9 C 0.09014(13) 0.53268(18) 0.04366(14) 0.0560(9) Uani 1 1 d . . . H9A H 0.0758 0.5193 0.0732 0.067 Uiso 1 1 calc R . . C10 C 0.05653(15) 0.5823(2) -0.00446(16) 0.0669(11) Uani 1 1 d . . . H10A H 0.0201 0.6021 -0.0070 0.080 Uiso 1 1 calc R . . C11 C 0.07663(16) 0.60261(19) -0.04873(16) 0.0667(11) Uani 1 1 d . . . H11A H 0.0542 0.6363 -0.0813 0.080 Uiso 1 1 calc R . . C12 C 0.13020(16) 0.57239(19) -0.04406(15) 0.0655(10) Uani 1 1 d . . . H12A H 0.1438 0.5854 -0.0742 0.079 Uiso 1 1 calc R . . C13 C 0.16455(13) 0.52291(17) 0.00450(13) 0.0504(8) Uani 1 1 d . . . H13A H 0.2011 0.5035 0.0070 0.061 Uiso 1 1 calc R . . C14 C 0.12868(11) 0.35387(15) 0.06325(11) 0.0424(8) Uani 1 1 d D . . C15 C 0.09011(12) 0.31778(16) 0.08302(15) 0.0575(9) Uani 1 1 d D . . H15A H 0.0917 0.3289 0.1229 0.069 Uiso 1 1 calc R . . C16 C 0.04886(14) 0.26477(19) 0.04340(16) 0.0776(13) Uani 1 1 d D . . H16A H 0.0237 0.2398 0.0575 0.093 Uiso 1 1 calc R . . C17 C 0.04471(14) 0.24881(19) -0.01625(16) 0.0836(14) Uani 1 1 d D . . H17A H 0.0169 0.2133 -0.0425 0.100 Uiso 1 1 calc R . . C18 C 0.08201(14) 0.28572(18) -0.03674(16) 0.0734(12) Uani 1 1 d D . . H18A H 0.0791 0.2759 -0.0774 0.088 Uiso 1 1 calc R . . C19 C 0.12361(14) 0.33725(17) 0.00279(12) 0.0565(9) Uani 1 1 d D . . H19A H 0.1490 0.3616 -0.0114 0.068 Uiso 1 1 calc R . . C20 C 0.25368(11) 0.40618(14) 0.11034(12) 0.0412(7) Uani 1 1 d D . . C21 C 0.27277(12) 0.33351(16) 0.11683(14) 0.0540(9) Uani 1 1 d D . . H21A H 0.2459 0.2962 0.1156 0.065 Uiso 1 1 calc R . . C22 C 0.33137(12) 0.31558(19) 0.12519(16) 0.0720(11) Uani 1 1 d D . . H22A H 0.3439 0.2665 0.1302 0.086 Uiso 1 1 calc R . . C23 C 0.37118(14) 0.36989(18) 0.12611(17) 0.0766(12) Uani 1 1 d D . . H23A H 0.4106 0.3578 0.1317 0.092 Uiso 1 1 calc R . . C24 C 0.35230(12) 0.44238(18) 0.11874(16) 0.0666(11) Uani 1 1 d D . . H24A H 0.3786 0.4793 0.1180 0.080 Uiso 1 1 calc R . . C25 C 0.29478(11) 0.46051(17) 0.11246(13) 0.0493(8) Uani 1 1 d D . . H25A H 0.2833 0.5099 0.1096 0.059 Uiso 1 1 calc R . . C26 C 0.31687(11) 0.56714(14) 0.25098(13) 0.0468(8) Uani 1 1 d D . . C27 C 0.35405(11) 0.50640(19) 0.26128(15) 0.0647(10) Uani 1 1 d D . . H27A H 0.3375 0.4595 0.2587 0.078 Uiso 1 1 calc R . . C28 C 0.41565(13) 0.5138(2) 0.27535(18) 0.0890(14) Uani 1 1 d D . . H28A H 0.4402 0.4721 0.2818 0.107 Uiso 1 1 calc R . . C29 C 0.44031(15) 0.5825(2) 0.27975(17) 0.0923(15) Uani 1 1 d D . . H29A H 0.4822 0.5877 0.2913 0.111 Uiso 1 1 calc R . . C30 C 0.40373(13) 0.6433(2) 0.26734(18) 0.0841(13) Uani 1 1 d D . . H30A H 0.4202 0.6899 0.2684 0.101 Uiso 1 1 calc R . . C31 C 0.34234(12) 0.63567(19) 0.25317(16) 0.0685(11) Uani 1 1 d D . . H31A H 0.3176 0.6775 0.2449 0.082 Uiso 1 1 calc R . . C32 C 0.24495(11) 0.58564(16) 0.31991(12) 0.0430(8) Uani 1 1 d D . . C33 C 0.29735(12) 0.62059(17) 0.36657(12) 0.0535(9) Uani 1 1 d D . . H33A H 0.3309 0.6298 0.3584 0.064 Uiso 1 1 calc R . . C34 C 0.30007(13) 0.6418(2) 0.42524(13) 0.0658(11) Uani 1 1 d D . . H34A H 0.3356 0.6645 0.4563 0.079 Uiso 1 1 calc R . . C35 C 0.25077(13) 0.6297(2) 0.43776(14) 0.0687(11) Uani 1 1 d D . . H35A H 0.2526 0.6443 0.4771 0.082 Uiso 1 1 calc R . . C36 C 0.19834(14) 0.5956(2) 0.39160(12) 0.0638(10) Uani 1 1 d D . . H36A H 0.1646 0.5875 0.3997 0.077 Uiso 1 1 calc R . . C37 C 0.19570(12) 0.57365(18) 0.33354(12) 0.0551(9) Uani 1 1 d D . . H37A H 0.1602 0.5503 0.3030 0.066 Uiso 1 1 calc R . . C38 C 0.19530(11) 0.63426(15) 0.18882(12) 0.0381(7) Uani 1 1 d . . . C39 C 0.14925(11) 0.67107(16) 0.19721(14) 0.0448(8) Uani 1 1 d . . . H39A H 0.1412 0.6580 0.2314 0.054 Uiso 1 1 calc R . . C40 C 0.11533(13) 0.72666(18) 0.15574(16) 0.0565(9) Uani 1 1 d . . . H40A H 0.0845 0.7507 0.1619 0.068 Uiso 1 1 calc R . . C41 C 0.12695(14) 0.74659(18) 0.10534(16) 0.0587(10) Uani 1 1 d . . . H41A H 0.1043 0.7846 0.0778 0.070 Uiso 1 1 calc R . . C42 C 0.17156(14) 0.71115(18) 0.09522(15) 0.0571(9) Uani 1 1 d . . . H42A H 0.1794 0.7251 0.0610 0.069 Uiso 1 1 calc R . . C43 C 0.20516(13) 0.65420(16) 0.13631(13) 0.0488(8) Uani 1 1 d . . . H43A H 0.2346 0.6291 0.1286 0.059 Uiso 1 1 calc R . . B1 B 0.0000 0.6434(4) -0.2500 0.083(2) Uani 1 2 d S . . F1 F -0.01597(13) 0.6832(2) -0.21037(15) 0.1616(13) Uani 1 1 d . . . F2 F 0.04948(13) 0.60091(19) -0.21243(14) 0.1382(11) Uani 1 1 d . . . B2 B 0.0000 0.7312(4) 0.2500 0.0723(19) Uani 1 2 d S . . F3 F 0.00609(12) 0.7741(2) 0.20615(13) 0.1466(11) Uani 1 1 d . . . F4 F -0.05141(11) 0.68756(16) 0.22046(15) 0.1330(12) Uani 1 1 d . . . C44 C 0.29916(19) 0.6625(2) 0.03677(17) 0.121(2) Uani 1 1 d D . . H44A H 0.2564 0.6626 0.0218 0.146 Uiso 1 1 calc R . . C45 C 0.33311(19) 0.7075(2) 0.08347(19) 0.161(3) Uani 1 1 d D . . H45A H 0.3151 0.7393 0.1016 0.194 Uiso 1 1 calc R . . C46 C 0.39340(19) 0.7067(3) 0.1042(2) 0.252(4) Uani 1 1 d D . . H46A H 0.4183 0.7383 0.1375 0.302 Uiso 1 1 calc R . . C47 C 0.4193(2) 0.6617(3) 0.0788(2) 0.316(4) Uani 1 1 d D . . H47A H 0.4621 0.6617 0.0938 0.379 Uiso 1 1 calc R . . C48 C 0.3836(2) 0.6169(4) 0.0316(3) 0.275(3) Uani 1 1 d D . . H48A H 0.4013 0.5851 0.0133 0.331 Uiso 1 1 calc R . . C49 C 0.3231(2) 0.6171(3) 0.0103(2) 0.154(3) Uani 1 1 d D . . H49A H 0.2979 0.5856 -0.0230 0.185 Uiso 1 1 calc R . . C50 C 0.4919(3) 0.4632(4) 0.4457(3) 0.156(3) Uani 1 1 d . . . H50A H 0.4867 0.4382 0.4086 0.187 Uiso 1 1 calc R . . C51 C 0.5440(3) 0.4524(3) 0.5024(3) 0.158(3) Uani 1 1 d . . . H51A H 0.5741 0.4193 0.5041 0.190 Uiso 1 1 calc R . . C52 C 0.5525(3) 0.4899(4) 0.5567(3) 0.166(3) Uani 1 1 d . . . H52A H 0.5886 0.4833 0.5952 0.200 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 Ru1 0.04567(11) 0.04123(13) 0.03248(10) 0.00625(9) 0.02062(8) 0.00599(10) P1 0.0382(3) 0.0372(4) 0.0327(3) 0.0023(3) 0.0170(3) 0.0040(3) P2 0.0357(3) 0.0486(4) 0.0337(3) -0.0023(3) 0.0176(3) 0.0012(3) N1 0.0469(11) 0.0466(13) 0.0386(11) -0.0006(10) 0.0236(9) -0.0041(11) C1 0.101(2) 0.0504(19) 0.0799(18) 0.0251(15) 0.0594(16) 0.0073(17) C2 0.095(2) 0.0412(17) 0.0579(17) 0.0177(14) 0.0377(15) 0.0113(16) C3 0.0689(18) 0.064(2) 0.0552(17) 0.0268(15) 0.0253(15) 0.0315(16) C4 0.084(2) 0.073(2) 0.0330(16) 0.0191(16) 0.0074(16) 0.019(2) C5 0.124(2) 0.067(2) 0.0564(16) 0.0234(15) 0.0588(16) 0.022(2) C6 0.0468(14) 0.0556(18) 0.0412(14) -0.0069(13) 0.0190(12) -0.0056(14) C7 0.0558(18) 0.094(3) 0.091(2) -0.010(2) 0.0288(18) 0.0176(19) C8 0.0410(13) 0.0401(15) 0.0298(12) 0.0002(11) 0.0121(10) 0.0015(12) C9 0.0566(15) 0.069(2) 0.0462(15) 0.0178(14) 0.0265(12) 0.0173(15) C10 0.0584(18) 0.076(2) 0.0567(18) 0.0163(17) 0.0181(15) 0.0235(17) C11 0.074(2) 0.058(2) 0.0512(18) 0.0181(16) 0.0142(16) 0.0102(18) C12 0.082(2) 0.073(2) 0.0417(15) 0.0177(15) 0.0284(14) -0.0007(18) C13 0.0537(15) 0.0582(18) 0.0410(14) 0.0058(14) 0.0230(12) 0.0028(14) C14 0.0381(13) 0.0391(15) 0.0434(14) 0.0040(12) 0.0128(11) 0.0052(12) C15 0.0458(15) 0.0547(19) 0.0692(19) -0.0031(16) 0.0238(14) -0.0002(15) C16 0.0452(16) 0.064(2) 0.116(3) -0.006(2) 0.0304(18) -0.0074(16) C17 0.0461(19) 0.059(2) 0.107(3) -0.026(2) 0.000(2) 0.0040(17) C18 0.068(2) 0.066(2) 0.057(2) -0.0183(17) 0.0030(17) 0.0099(18) C19 0.0604(17) 0.059(2) 0.0418(15) -0.0046(14) 0.0157(13) 0.0014(15) C20 0.0402(13) 0.0521(17) 0.0332(12) 0.0006(12) 0.0184(10) 0.0068(13) C21 0.0507(15) 0.0559(19) 0.0553(16) 0.0061(14) 0.0241(13) 0.0119(14) C22 0.0646(17) 0.070(2) 0.088(2) 0.0138(18) 0.0410(16) 0.0276(17) C23 0.0473(16) 0.105(3) 0.081(2) -0.001(2) 0.0327(15) 0.0195(19) C24 0.0496(15) 0.087(3) 0.0699(19) -0.0087(18) 0.0335(14) -0.0052(17) C25 0.0461(14) 0.0571(18) 0.0471(15) -0.0043(13) 0.0234(12) 0.0005(14) C26 0.0385(13) 0.067(2) 0.0378(13) -0.0051(13) 0.0199(11) -0.0027(14) C27 0.0456(15) 0.083(2) 0.0650(19) -0.0015(17) 0.0246(14) 0.0078(17) C28 0.0498(17) 0.134(4) 0.080(2) -0.011(2) 0.0272(17) 0.020(2) C29 0.0447(16) 0.173(4) 0.066(2) -0.022(2) 0.0304(15) -0.019(2) C30 0.0569(18) 0.113(3) 0.087(2) -0.010(2) 0.0373(17) -0.025(2) C31 0.0540(16) 0.081(2) 0.077(2) -0.0047(18) 0.0354(15) -0.0098(17) C32 0.0451(14) 0.0522(17) 0.0307(12) -0.0009(12) 0.0165(11) 0.0045(13) C33 0.0442(14) 0.067(2) 0.0478(15) -0.0104(15) 0.0193(12) -0.0051(15) C34 0.0665(19) 0.078(2) 0.0402(16) -0.0220(16) 0.0132(15) -0.0089(18) C35 0.0811(19) 0.092(3) 0.0392(14) -0.0162(16) 0.0328(14) -0.0042(19) C36 0.0672(16) 0.088(2) 0.0484(15) -0.0084(16) 0.0366(13) -0.0102(18) C37 0.0484(15) 0.081(2) 0.0373(14) -0.0124(14) 0.0205(12) -0.0077(15) C38 0.0371(12) 0.0390(15) 0.0369(13) -0.0060(11) 0.0155(10) -0.0062(12) C39 0.0359(12) 0.0498(17) 0.0527(15) -0.0058(13) 0.0236(11) -0.0046(12) C40 0.0396(14) 0.0523(18) 0.0715(19) -0.0035(16) 0.0199(14) 0.0066(14) C41 0.0511(16) 0.0498(18) 0.0639(19) 0.0068(16) 0.0164(15) 0.0029(15) C42 0.0648(17) 0.0573(19) 0.0494(15) 0.0119(14) 0.0260(13) -0.0038(16) C43 0.0568(14) 0.0510(17) 0.0475(14) -0.0017(13) 0.0316(12) 0.0031(14) B1 0.072(4) 0.087(5) 0.081(4) 0.000 0.027(3) 0.000 F1 0.1102(18) 0.194(3) 0.152(2) -0.088(2) 0.0355(16) 0.025(2) F2 0.1400(18) 0.170(3) 0.1239(18) 0.0503(18) 0.0769(15) 0.0525(19) B2 0.062(3) 0.095(5) 0.056(3) 0.000 0.024(3) 0.000 F3 0.1436(17) 0.196(3) 0.1343(17) 0.0739(18) 0.0927(14) 0.0626(19) F4 0.0665(14) 0.137(2) 0.149(2) -0.0417(19) 0.0090(15) -0.0051(15) C44 0.095(3) 0.148(5) 0.123(3) 0.025(3) 0.052(3) -0.011(3) C45 0.236(5) 0.139(5) 0.136(4) 0.012(4) 0.108(4) -0.035(5) C46 0.178(5) 0.361(8) 0.132(5) 0.105(5) -0.001(4) -0.161(5) C47 0.070(3) 0.517(10) 0.344(7) 0.344(6) 0.078(4) 0.063(5) C48 0.327(5) 0.288(7) 0.373(6) 0.236(5) 0.300(4) 0.194(5) C49 0.237(6) 0.124(5) 0.131(4) 0.012(3) 0.110(4) -0.020(5) C50 0.196(6) 0.124(4) 0.105(4) 0.011(3) 0.030(4) 0.036(4) C51 0.165(5) 0.117(4) 0.132(5) 0.020(4) 0.014(4) 0.058(4) C52 0.163(5) 0.147(5) 0.117(5) 0.000(4) 0.001(4) 0.047(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 Ru1 N1 2.050(2) . ? Ru1 C3 2.200(3) . ? Ru1 C5 2.203(3) . ? Ru1 C4 2.204(3) . ? Ru1 C2 2.219(3) . ? Ru1 C1 2.223(3) . ? Ru1 P2 2.3264(8) . ? Ru1 P1 2.3304(8) . ? P1 C20 1.834(3) . ? P1 C8 1.845(3) . ? P1 C14 1.847(3) . ? P2 C38 1.840(3) . ? P2 C26 1.841(3) . ? P2 C32 1.849(3) . ? N1 C6 1.133(4) . ? C1 C2 1.402(5) . ? C1 C5 1.415(5) . ? C1 H1A 0.9800 . ? C2 C3 1.402(5) . ? C2 H2A 0.9800 . ? C3 C4 1.411(5) . ? C3 H3A 0.9800 . ? C4 C5 1.417(5) . ? C4 H4A 0.9800 . ? C5 H5A 0.9800 . ? C6 C7 1.458(5) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 C13 1.380(4) . ? C8 C9 1.384(4) . ? C9 C10 1.374(4) . ? C9 H9A 0.9300 . ? C10 C11 1.372(5) . ? C10 H10A 0.9300 . ? C11 C12 1.367(5) . ? C11 H11A 0.9300 . ? C12 C13 1.382(4) . ? C12 H12A 0.9300 . ? C13 H13A 0.9300 . ? C14 C15 1.379(4) . ? C14 C19 1.384(4) . ? C15 C16 1.389(4) . ? C15 H15A 0.9300 . ? C16 C17 1.372(4) . ? C16 H16A 0.9300 . ? C17 C18 1.372(4) . ? C17 H17A 0.9300 . ? C18 C19 1.373(4) . ? C18 H18A 0.9300 . ? C19 H19A 0.9300 . ? C20 C21 1.381(3) . ? C20 C25 1.385(4) . ? C21 C22 1.382(4) . ? C21 H21A 0.9300 . ? C22 C23 1.371(4) . ? C22 H22A 0.9300 . ? C23 C24 1.376(4) . ? C23 H23A 0.9300 . ? C24 C25 1.373(4) . ? C24 H24A 0.9300 . ? C25 H25A 0.9300 . ? C26 C27 1.373(4) . ? C26 C31 1.377(4) . ? C27 C28 1.381(4) . ? C27 H27A 0.9300 . ? C28 C29 1.364(4) . ? C28 H28A 0.9300 . ? C29 C30 1.360(4) . ? C29 H29A 0.9300 . ? C30 C31 1.376(4) . ? C30 H30A 0.9300 . ? C31 H31A 0.9300 . ? C32 C37 1.384(4) . ? C32 C33 1.390(3) . ? C33 C34 1.387(4) . ? C33 H33A 0.9300 . ? C34 C35 1.370(4) . ? C34 H34A 0.9300 . ? C35 C36 1.379(4) . ? C35 H35A 0.9300 . ? C36 C37 1.378(4) . ? C36 H36A 0.9300 . ? C37 H37A 0.9300 . ? C38 C39 1.388(4) . ? C38 C43 1.392(4) . ? C39 C40 1.377(4) . ? C39 H39A 0.9300 . ? C40 C41 1.370(5) . ? C40 H40A 0.9300 . ? C41 C42 1.367(5) . ? C41 H41A 0.9300 . ? C42 C43 1.389(4) . ? C42 H42A 0.9300 . ? C43 H43A 0.9300 . ? B1 F2 1.355(5) . ? B1 F2 1.355(5) 2_554 ? B1 F1 1.356(5) . ? B1 F1 1.356(5) 2_554 ? B2 F3 1.340(5) 2 ? B2 F3 1.340(5) . ? B2 F4 1.367(5) . ? B2 F4 1.367(5) 2 ? C44 C45 1.305(5) . ? C44 C49 1.311(5) . ? C44 H44A 0.9300 . ? C45 C46 1.314(5) . ? C45 H45A 0.9300 . ? C46 C47 1.321(6) . ? C46 H46A 0.9300 . ? C47 C48 1.320(6) . ? C47 H47A 0.9300 . ? C48 C49 1.316(5) . ? C48 H48A 0.9300 . ? C49 H49A 0.9300 . ? C50 C52 1.351(9) 5_666 ? C50 C51 1.360(8) . ? C50 H50A 0.9300 . ? C51 C52 1.361(9) . ? C51 H51A 0.9300 . ? C52 C50 1.351(9) 5_666 ? C52 H52A 0.9300 . ? 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 Ru1 C3 155.51(12) . . ? N1 Ru1 C5 97.00(12) . . ? C3 Ru1 C5 62.63(14) . . ? N1 Ru1 C4 130.77(13) . . ? C3 Ru1 C4 37.39(13) . . ? C5 Ru1 C4 37.51(14) . . ? N1 Ru1 C2 122.86(11) . . ? C3 Ru1 C2 37.00(12) . . ? C5 Ru1 C2 61.92(13) . . ? C4 Ru1 C2 61.79(12) . . ? N1 Ru1 C1 93.46(11) . . ? C3 Ru1 C1 62.16(14) . . ? C5 Ru1 C1 37.30(13) . . ? C4 Ru1 C1 62.20(13) . . ? C2 Ru1 C1 36.80(13) . . ? N1 Ru1 P2 88.89(7) . . ? C3 Ru1 P2 109.44(9) . . ? C5 Ru1 P2 107.45(10) . . ? C4 Ru1 P2 90.07(10) . . ? C2 Ru1 P2 146.43(9) . . ? C1 Ru1 P2 144.70(9) . . ? N1 Ru1 P1 93.60(6) . . ? C3 Ru1 P1 99.52(10) . . ? C5 Ru1 P1 152.50(10) . . ? C4 Ru1 P1 135.16(11) . . ? C2 Ru1 P1 91.07(9) . . ? C1 Ru1 P1 116.92(9) . . ? P2 Ru1 P1 98.03(3) . . ? C20 P1 C8 105.64(13) . . ? C20 P1 C14 102.58(12) . . ? C8 P1 C14 96.58(11) . . ? C20 P1 Ru1 111.24(8) . . ? C8 P1 Ru1 123.76(9) . . ? C14 P1 Ru1 114.33(9) . . ? C38 P2 C26 103.57(12) . . ? C38 P2 C32 101.28(13) . . ? C26 P2 C32 102.18(12) . . ? C38 P2 Ru1 119.47(8) . . ? C26 P2 Ru1 118.49(9) . . ? C32 P2 Ru1 109.27(9) . . ? C6 N1 Ru1 174.7(2) . . ? C2 C1 C5 107.6(3) . . ? C2 C1 Ru1 71.44(19) . . ? C5 C1 Ru1 70.6(2) . . ? C2 C1 H1A 126.1 . . ? C5 C1 H1A 126.1 . . ? Ru1 C1 H1A 126.1 . . ? C1 C2 C3 109.0(3) . . ? C1 C2 Ru1 71.76(19) . . ? C3 C2 Ru1 70.78(18) . . ? C1 C2 H2A 125.5 . . ? C3 C2 H2A 125.5 . . ? Ru1 C2 H2A 125.5 . . ? C2 C3 C4 107.6(3) . . ? C2 C3 Ru1 72.22(18) . . ? C4 C3 Ru1 71.43(18) . . ? C2 C3 H3A 126.1 . . ? C4 C3 H3A 126.1 . . ? Ru1 C3 H3A 126.1 . . ? C3 C4 C5 108.0(3) . . ? C3 C4 Ru1 71.18(17) . . ? C5 C4 Ru1 71.21(18) . . ? C3 C4 H4A 125.9 . . ? C5 C4 H4A 125.9 . . ? Ru1 C4 H4A 125.9 . . ? C1 C5 C4 107.7(3) . . ? C1 C5 Ru1 72.13(19) . . ? C4 C5 Ru1 71.28(19) . . ? C1 C5 H5A 126.1 . . ? C4 C5 H5A 126.1 . . ? Ru1 C5 H5A 126.1 . . ? N1 C6 C7 177.2(4) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C13 C8 C9 117.7(3) . . ? C13 C8 P1 125.4(2) . . ? C9 C8 P1 116.5(2) . . ? C10 C9 C8 121.7(3) . . ? C10 C9 H9A 119.2 . . ? C8 C9 H9A 119.2 . . ? C11 C10 C9 120.2(3) . . ? C11 C10 H10A 119.9 . . ? C9 C10 H10A 119.9 . . ? C12 C11 C10 118.8(3) . . ? C12 C11 H11A 120.6 . . ? C10 C11 H11A 120.6 . . ? C11 C12 C13 121.5(3) . . ? C11 C12 H12A 119.3 . . ? C13 C12 H12A 119.3 . . ? C8 C13 C12 120.2(3) . . ? C8 C13 H13A 119.9 . . ? C12 C13 H13A 119.9 . . ? C15 C14 C19 118.2(3) . . ? C15 C14 P1 121.9(2) . . ? C19 C14 P1 119.5(2) . . ? C14 C15 C16 120.0(3) . . ? C14 C15 H15A 120.0 . . ? C16 C15 H15A 120.0 . . ? C17 C16 C15 120.9(3) . . ? C17 C16 H16A 119.6 . . ? C15 C16 H16A 119.6 . . ? C16 C17 C18 119.3(3) . . ? C16 C17 H17A 120.3 . . ? C18 C17 H17A 120.3 . . ? C17 C18 C19 120.0(3) . . ? C17 C18 H18A 120.0 . . ? C19 C18 H18A 120.0 . . ? C18 C19 C14 121.6(3) . . ? C18 C19 H19A 119.2 . . ? C14 C19 H19A 119.2 . . ? C21 C20 C25 118.3(3) . . ? C21 C20 P1 119.8(2) . . ? C25 C20 P1 121.3(2) . . ? C20 C21 C22 120.8(3) . . ? C20 C21 H21A 119.6 . . ? C22 C21 H21A 119.6 . . ? C23 C22 C21 120.3(3) . . ? C23 C22 H22A 119.9 . . ? C21 C22 H22A 119.9 . . ? C22 C23 C24 119.4(3) . . ? C22 C23 H23A 120.3 . . ? C24 C23 H23A 120.3 . . ? C25 C24 C23 120.4(3) . . ? C25 C24 H24A 119.8 . . ? C23 C24 H24A 119.8 . . ? C24 C25 C20 120.8(3) . . ? C24 C25 H25A 119.6 . . ? C20 C25 H25A 119.6 . . ? C27 C26 C31 118.0(3) . . ? C27 C26 P2 119.8(2) . . ? C31 C26 P2 122.1(2) . . ? C26 C27 C28 121.1(3) . . ? C26 C27 H27A 119.5 . . ? C28 C27 H27A 119.5 . . ? C29 C28 C27 119.7(3) . . ? C29 C28 H28A 120.2 . . ? C27 C28 H28A 120.2 . . ? C30 C29 C28 120.1(3) . . ? C30 C29 H29A 119.9 . . ? C28 C29 H29A 119.9 . . ? C29 C30 C31 119.9(4) . . ? C29 C30 H30A 120.0 . . ? C31 C30 H30A 120.0 . . ? C30 C31 C26 121.1(3) . . ? C30 C31 H31A 119.5 . . ? C26 C31 H31A 119.5 . . ? C37 C32 C33 118.1(3) . . ? C37 C32 P2 118.48(18) . . ? C33 C32 P2 123.5(2) . . ? C34 C33 C32 120.6(3) . . ? C34 C33 H33A 119.7 . . ? C32 C33 H33A 119.7 . . ? C35 C34 C33 120.5(3) . . ? C35 C34 H34A 119.7 . . ? C33 C34 H34A 119.7 . . ? C34 C35 C36 119.4(3) . . ? C34 C35 H35A 120.3 . . ? C36 C35 H35A 120.3 . . ? C37 C36 C35 120.3(3) . . ? C37 C36 H36A 119.8 . . ? C35 C36 H36A 119.8 . . ? C36 C37 C32 121.1(3) . . ? C36 C37 H37A 119.4 . . ? C32 C37 H37A 119.4 . . ? C39 C38 C43 117.9(2) . . ? C39 C38 P2 121.5(2) . . ? C43 C38 P2 120.4(2) . . ? C40 C39 C38 121.0(3) . . ? C40 C39 H39A 119.5 . . ? C38 C39 H39A 119.5 . . ? C41 C40 C39 120.0(3) . . ? C41 C40 H40A 120.0 . . ? C39 C40 H40A 120.0 . . ? C42 C41 C40 120.6(3) . . ? C42 C41 H41A 119.7 . . ? C40 C41 H41A 119.7 . . ? C41 C42 C43 119.6(3) . . ? C41 C42 H42A 120.2 . . ? C43 C42 H42A 120.2 . . ? C42 C43 C38 120.9(3) . . ? C42 C43 H43A 119.6 . . ? C38 C43 H43A 119.6 . . ? F2 B1 F2 110.8(6) . 2_554 ? F2 B1 F1 107.94(19) . . ? F2 B1 F1 107.20(19) 2_554 . ? F2 B1 F1 107.20(19) . 2_554 ? F2 B1 F1 107.94(19) 2_554 2_554 ? F1 B1 F1 115.8(6) . 2_554 ? F3 B2 F3 109.2(6) 2 . ? F3 B2 F4 109.00(18) 2 . ? F3 B2 F4 110.21(19) . . ? F3 B2 F4 110.21(19) 2 2 ? F3 B2 F4 109.00(18) . 2 ? F4 B2 F4 109.3(5) . 2 ? C45 C44 C49 122.3(5) . . ? C45 C44 H44A 118.8 . . ? C49 C44 H44A 118.8 . . ? C44 C45 C46 118.2(5) . . ? C44 C45 H45A 120.9 . . ? C46 C45 H45A 120.9 . . ? C45 C46 C47 121.3(5) . . ? C45 C46 H46A 119.4 . . ? C47 C46 H46A 119.4 . . ? C48 C47 C46 119.0(5) . . ? C48 C47 H47A 120.5 . . ? C46 C47 H47A 120.5 . . ? C49 C48 C47 120.4(6) . . ? C49 C48 H48A 119.8 . . ? C47 C48 H48A 119.8 . . ? C44 C49 C48 118.8(5) . . ? C44 C49 H49A 120.6 . . ? C48 C49 H49A 120.6 . . ? C52 C50 C51 120.1(7) 5_666 . ? C52 C50 H50A 120.0 5_666 . ? C51 C50 H50A 120.0 . . ? C50 C51 C52 120.3(7) . . ? C50 C51 H51A 119.9 . . ? C52 C51 H51A 119.9 . . ? C50 C52 C51 119.6(6) 5_666 . ? C50 C52 H52A 120.2 5_666 . ? C51 C52 H52A 120.2 . . ? 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 N1 Ru1 P1 C20 167.94(11) . . . . ? C3 Ru1 P1 C20 -32.81(13) . . . . ? C5 Ru1 P1 C20 -79.4(2) . . . . ? C4 Ru1 P1 C20 -19.69(17) . . . . ? C2 Ru1 P1 C20 -69.04(13) . . . . ? C1 Ru1 P1 C20 -96.33(14) . . . . ? P2 Ru1 P1 C20 78.56(9) . . . . ? N1 Ru1 P1 C8 40.52(12) . . . . ? C3 Ru1 P1 C8 -160.24(14) . . . . ? C5 Ru1 P1 C8 153.2(2) . . . . ? C4 Ru1 P1 C8 -147.11(17) . . . . ? C2 Ru1 P1 C8 163.54(14) . . . . ? C1 Ru1 P1 C8 136.25(15) . . . . ? P2 Ru1 P1 C8 -48.86(11) . . . . ? N1 Ru1 P1 C14 -76.44(11) . . . . ? C3 Ru1 P1 C14 82.80(13) . . . . ? C5 Ru1 P1 C14 36.2(2) . . . . ? C4 Ru1 P1 C14 95.92(17) . . . . ? C2 Ru1 P1 C14 46.58(13) . . . . ? C1 Ru1 P1 C14 19.28(14) . . . . ? P2 Ru1 P1 C14 -165.83(9) . . . . ? N1 Ru1 P2 C38 -36.15(13) . . . . ? C3 Ru1 P2 C38 160.45(15) . . . . ? C5 Ru1 P2 C38 -133.13(15) . . . . ? C4 Ru1 P2 C38 -166.92(16) . . . . ? C2 Ru1 P2 C38 161.6(2) . . . . ? C1 Ru1 P2 C38 -130.6(2) . . . . ? P1 Ru1 P2 C38 57.34(11) . . . . ? N1 Ru1 P2 C26 -163.97(12) . . . . ? C3 Ru1 P2 C26 32.62(15) . . . . ? C5 Ru1 P2 C26 99.04(15) . . . . ? C4 Ru1 P2 C26 65.25(15) . . . . ? C2 Ru1 P2 C26 33.8(2) . . . . ? C1 Ru1 P2 C26 101.61(19) . . . . ? P1 Ru1 P2 C26 -70.49(10) . . . . ? N1 Ru1 P2 C32 79.67(10) . . . . ? C3 Ru1 P2 C32 -83.73(13) . . . . ? C5 Ru1 P2 C32 -17.32(14) . . . . ? C4 Ru1 P2 C32 -51.10(14) . . . . ? C2 Ru1 P2 C32 -82.56(19) . . . . ? C1 Ru1 P2 C32 -14.75(19) . . . . ? P1 Ru1 P2 C32 173.15(8) . . . . ? C3 Ru1 N1 C6 47(3) . . . . ? C5 Ru1 N1 C6 15(3) . . . . ? C4 Ru1 N1 C6 -4(3) . . . . ? C2 Ru1 N1 C6 75(3) . . . . ? C1 Ru1 N1 C6 52(3) . . . . ? P2 Ru1 N1 C6 -93(3) . . . . ? P1 Ru1 N1 C6 169(3) . . . . ? N1 Ru1 C1 C2 145.75(18) . . . . ? C3 Ru1 C1 C2 -36.71(18) . . . . ? C5 Ru1 C1 C2 -117.2(3) . . . . ? C4 Ru1 C1 C2 -79.2(2) . . . . ? P2 Ru1 C1 C2 -121.28(19) . . . . ? P1 Ru1 C1 C2 49.9(2) . . . . ? N1 Ru1 C1 C5 -97.0(2) . . . . ? C3 Ru1 C1 C5 80.5(2) . . . . ? C4 Ru1 C1 C5 38.0(2) . . . . ? C2 Ru1 C1 C5 117.2(3) . . . . ? P2 Ru1 C1 C5 -4.0(3) . . . . ? P1 Ru1 C1 C5 167.17(19) . . . . ? C5 C1 C2 C3 -0.3(4) . . . . ? Ru1 C1 C2 C3 61.3(2) . . . . ? C5 C1 C2 Ru1 -61.6(2) . . . . ? N1 Ru1 C2 C1 -42.0(2) . . . . ? C3 Ru1 C2 C1 118.6(3) . . . . ? C5 Ru1 C2 C1 37.6(2) . . . . ? C4 Ru1 C2 C1 80.4(2) . . . . ? P2 Ru1 C2 C1 116.7(2) . . . . ? P1 Ru1 C2 C1 -136.96(18) . . . . ? N1 Ru1 C2 C3 -160.54(19) . . . . ? C5 Ru1 C2 C3 -80.9(2) . . . . ? C4 Ru1 C2 C3 -38.2(2) . . . . ? C1 Ru1 C2 C3 -118.6(3) . . . . ? P2 Ru1 C2 C3 -1.8(3) . . . . ? P1 Ru1 C2 C3 104.5(2) . . . . ? C1 C2 C3 C4 1.2(4) . . . . ? Ru1 C2 C3 C4 63.1(2) . . . . ? C1 C2 C3 Ru1 -61.9(2) . . . . ? N1 Ru1 C3 C2 42.4(4) . . . . ? C5 Ru1 C3 C2 78.8(2) . . . . ? C4 Ru1 C3 C2 116.3(3) . . . . ? C1 Ru1 C3 C2 36.5(2) . . . . ? P2 Ru1 C3 C2 178.92(18) . . . . ? P1 Ru1 C3 C2 -79.0(2) . . . . ? N1 Ru1 C3 C4 -73.8(3) . . . . ? C5 Ru1 C3 C4 -37.5(2) . . . . ? C2 Ru1 C3 C4 -116.3(3) . . . . ? C1 Ru1 C3 C4 -79.8(2) . . . . ? P2 Ru1 C3 C4 62.6(2) . . . . ? P1 Ru1 C3 C4 164.7(2) . . . . ? C2 C3 C4 C5 -1.6(4) . . . . ? Ru1 C3 C4 C5 62.0(2) . . . . ? C2 C3 C4 Ru1 -63.6(2) . . . . ? N1 Ru1 C4 C3 148.3(2) . . . . ? C5 Ru1 C4 C3 117.5(3) . . . . ? C2 Ru1 C4 C3 37.8(2) . . . . ? C1 Ru1 C4 C3 79.7(2) . . . . ? P2 Ru1 C4 C3 -123.1(2) . . . . ? P1 Ru1 C4 C3 -21.6(3) . . . . ? N1 Ru1 C4 C5 30.8(3) . . . . ? C3 Ru1 C4 C5 -117.5(3) . . . . ? C2 Ru1 C4 C5 -79.7(2) . . . . ? C1 Ru1 C4 C5 -37.8(2) . . . . ? P2 Ru1 C4 C5 119.4(2) . . . . ? P1 Ru1 C4 C5 -139.11(18) . . . . ? C2 C1 C5 C4 -0.6(4) . . . . ? Ru1 C1 C5 C4 -62.8(2) . . . . ? C2 C1 C5 Ru1 62.2(2) . . . . ? C3 C4 C5 C1 1.4(4) . . . . ? Ru1 C4 C5 C1 63.4(2) . . . . ? C3 C4 C5 Ru1 -62.0(2) . . . . ? N1 Ru1 C5 C1 86.5(2) . . . . ? C3 Ru1 C5 C1 -79.1(2) . . . . ? C4 Ru1 C5 C1 -116.5(3) . . . . ? C2 Ru1 C5 C1 -37.1(2) . . . . ? P2 Ru1 C5 C1 177.55(19) . . . . ? P1 Ru1 C5 C1 -25.4(4) . . . . ? N1 Ru1 C5 C4 -157.0(2) . . . . ? C3 Ru1 C5 C4 37.3(2) . . . . ? C2 Ru1 C5 C4 79.4(2) . . . . ? C1 Ru1 C5 C4 116.5(3) . . . . ? P2 Ru1 C5 C4 -66.0(2) . . . . ? P1 Ru1 C5 C4 91.1(3) . . . . ? Ru1 N1 C6 C7 145(6) . . . . ? C20 P1 C8 C13 11.1(3) . . . . ? C14 P1 C8 C13 -94.0(2) . . . . ? Ru1 P1 C8 C13 140.8(2) . . . . ? C20 P1 C8 C9 -175.9(2) . . . . ? C14 P1 C8 C9 79.0(2) . . . . ? Ru1 P1 C8 C9 -46.1(2) . . . . ? C13 C8 C9 C10 -0.4(4) . . . . ? P1 C8 C9 C10 -174.0(3) . . . . ? C8 C9 C10 C11 0.3(5) . . . . ? C9 C10 C11 C12 0.3(5) . . . . ? C10 C11 C12 C13 -0.8(5) . . . . ? C9 C8 C13 C12 -0.1(4) . . . . ? P1 C8 C13 C12 172.8(2) . . . . ? C11 C12 C13 C8 0.8(5) . . . . ? C20 P1 C14 C15 134.9(2) . . . . ? C8 P1 C14 C15 -117.4(2) . . . . ? Ru1 P1 C14 C15 14.3(2) . . . . ? C20 P1 C14 C19 -51.6(2) . . . . ? C8 P1 C14 C19 56.1(2) . . . . ? Ru1 P1 C14 C19 -172.14(19) . . . . ? C19 C14 C15 C16 1.9(4) . . . . ? P1 C14 C15 C16 175.5(2) . . . . ? C14 C15 C16 C17 -1.6(5) . . . . ? C15 C16 C17 C18 0.2(5) . . . . ? C16 C17 C18 C19 1.0(5) . . . . ? C17 C18 C19 C14 -0.7(5) . . . . ? C15 C14 C19 C18 -0.7(4) . . . . ? P1 C14 C19 C18 -174.5(2) . . . . ? C8 P1 C20 C21 -140.6(2) . . . . ? C14 P1 C20 C21 -40.0(2) . . . . ? Ru1 P1 C20 C21 82.7(2) . . . . ? C8 P1 C20 C25 48.5(2) . . . . ? C14 P1 C20 C25 149.1(2) . . . . ? Ru1 P1 C20 C25 -88.3(2) . . . . ? C25 C20 C21 C22 0.0(4) . . . . ? P1 C20 C21 C22 -171.2(2) . . . . ? C20 C21 C22 C23 -1.1(5) . . . . ? C21 C22 C23 C24 0.1(5) . . . . ? C22 C23 C24 C25 2.0(5) . . . . ? C23 C24 C25 C20 -3.1(5) . . . . ? C21 C20 C25 C24 2.1(4) . . . . ? P1 C20 C25 C24 173.1(2) . . . . ? C38 P2 C26 C27 -151.6(2) . . . . ? C32 P2 C26 C27 103.5(3) . . . . ? Ru1 P2 C26 C27 -16.6(3) . . . . ? C38 P2 C26 C31 32.8(3) . . . . ? C32 P2 C26 C31 -72.2(3) . . . . ? Ru1 P2 C26 C31 167.7(2) . . . . ? C31 C26 C27 C28 1.9(5) . . . . ? P2 C26 C27 C28 -173.9(3) . . . . ? C26 C27 C28 C29 0.6(6) . . . . ? C27 C28 C29 C30 -3.1(6) . . . . ? C28 C29 C30 C31 2.9(6) . . . . ? C29 C30 C31 C26 -0.3(6) . . . . ? C27 C26 C31 C30 -2.1(5) . . . . ? P2 C26 C31 C30 173.7(3) . . . . ? C38 P2 C32 C37 83.2(3) . . . . ? C26 P2 C32 C37 -170.1(2) . . . . ? Ru1 P2 C32 C37 -43.8(3) . . . . ? C38 P2 C32 C33 -95.9(3) . . . . ? C26 P2 C32 C33 10.8(3) . . . . ? Ru1 P2 C32 C33 137.2(2) . . . . ? C37 C32 C33 C34 0.8(4) . . . . ? P2 C32 C33 C34 179.9(2) . . . . ? C32 C33 C34 C35 -1.0(5) . . . . ? C33 C34 C35 C36 0.4(5) . . . . ? C34 C35 C36 C37 0.4(5) . . . . ? C35 C36 C37 C32 -0.6(5) . . . . ? C33 C32 C37 C36 0.0(5) . . . . ? P2 C32 C37 C36 -179.1(3) . . . . ? C26 P2 C38 C39 -143.3(2) . . . . ? C32 P2 C38 C39 -37.7(2) . . . . ? Ru1 P2 C38 C39 82.3(2) . . . . ? C26 P2 C38 C43 42.5(2) . . . . ? C32 P2 C38 C43 148.1(2) . . . . ? Ru1 P2 C38 C43 -91.9(2) . . . . ? C43 C38 C39 C40 -1.4(4) . . . . ? P2 C38 C39 C40 -175.7(2) . . . . ? C38 C39 C40 C41 -0.2(4) . . . . ? C39 C40 C41 C42 0.8(5) . . . . ? C40 C41 C42 C43 0.3(5) . . . . ? C41 C42 C43 C38 -2.0(4) . . . . ? C39 C38 C43 C42 2.5(4) . . . . ? P2 C38 C43 C42 176.9(2) . . . . ? C49 C44 C45 C46 -0.1(5) . . . . ? C44 C45 C46 C47 0.1(6) . . . . ? C45 C46 C47 C48 -0.1(9) . . . . ? C46 C47 C48 C49 0.0(10) . . . . ? C45 C44 C49 C48 0.0(8) . . . . ? C47 C48 C49 C44 0.0(10) . . . . ? C52 C50 C51 C52 -1.4(14) 5_666 . . . ? C50 C51 C52 C50 1.4(13) . . . 5_666 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 23.34 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.517 _refine_diff_density_min -0.555 _refine_diff_density_rms 0.064 #===END