# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Young Keun Chung' _publ_contact_author_email ykchung@snu.ac.kr _publ_section_title ; Ru(II) Complexes with N-Heterocyclic Carbene Ligands or Terpyridine Analogues: Synthesis, Characterization, and Electrochemical and Proton-Dependent Spectrometric Properties ; loop_ _publ_author_name 'Young Keun Chung' 'Hee-Jun Park' # Attachment '- import.cif' data_import _database_code_depnum_ccdc_archive 'CCDC 832374' #TrackingRef '- import.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H36 F12 N13 O0.50 P2 Ru' _chemical_formula_weight 1073.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' 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 17.5236(7) _cell_length_b 15.2180(4) _cell_length_c 34.6579(14) _cell_angle_alpha 90.00 _cell_angle_beta 100.765(2) _cell_angle_gamma 90.00 _cell_volume 9079.7(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7550 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 25.0 _exptl_crystal_description Needle _exptl_crystal_colour Red _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.571 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4328 _exptl_absorpt_coefficient_mu 0.512 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.8332 _exptl_absorpt_correction_T_max 0.9135 _exptl_absorpt_process_details 'R. H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38.' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13135 _diffrn_reflns_av_R_equivalents 0.0390 _diffrn_reflns_av_sigmaI/netI 0.0623 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 3.55 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7550 _reflns_number_gt 5079 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP32 _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^ > 2\s(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^)+(0.1533P)^2^+23.3463P] 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 7550 _refine_ls_number_parameters 605 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1222 _refine_ls_R_factor_gt 0.0835 _refine_ls_wR_factor_ref 0.2561 _refine_ls_wR_factor_gt 0.2351 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.4461(5) 0.0432(5) 0.1204(3) 0.080(3) Uani 1 1 d . . . H1A H 0.4440 0.0853 0.1408 0.120 Uiso 1 1 calc R . . H1B H 0.4984 0.0386 0.1160 0.120 Uiso 1 1 calc R . . H1C H 0.4292 -0.0130 0.1282 0.120 Uiso 1 1 calc R . . C2 C 0.4199(5) 0.1037(5) 0.0514(3) 0.067(2) Uani 1 1 d . . . H2 H 0.4711 0.1106 0.0482 0.081 Uiso 1 1 calc R . . C3 C 0.3569(5) 0.1226(5) 0.0254(3) 0.070(2) Uani 1 1 d . . . H3 H 0.3554 0.1455 0.0003 0.084 Uiso 1 1 calc R . . C4 C 0.3182(4) 0.0689(5) 0.0798(2) 0.0569(19) Uani 1 1 d . . . C5 C 0.2145(4) 0.1114(4) 0.0276(2) 0.0524(17) Uani 1 1 d . . . C6 C 0.1795(5) 0.1387(5) -0.0085(2) 0.061(2) Uani 1 1 d . . . H6 H 0.2095 0.1569 -0.0265 0.073 Uiso 1 1 calc R . . C7 C 0.0993(4) 0.1397(4) -0.0188(2) 0.0548(18) Uani 1 1 d . . . C8 C 0.0625(5) 0.1694(5) -0.0584(2) 0.062(2) Uani 1 1 d . . . N11 N 0.1089(4) 0.1837(5) -0.0838(2) 0.0754(19) Uani 1 1 d . . . C10 C 0.0742(6) 0.2124(6) -0.1204(3) 0.086(3) Uani 1 1 d . . . H10 H 0.1059 0.2218 -0.1388 0.104 Uiso 1 1 calc R . . C11 C -0.0041(6) 0.2281(7) -0.1320(3) 0.088(3) Uani 1 1 d . . . H11 H -0.0249 0.2489 -0.1569 0.106 Uiso 1 1 calc R . . C12 C -0.0492(6) 0.2119(6) -0.1051(3) 0.082(3) Uani 1 1 d . . . H12 H -0.1025 0.2209 -0.1117 0.098 Uiso 1 1 calc R . . C13 C 0.0572(5) 0.1128(5) 0.0093(2) 0.0592(19) Uani 1 1 d . . . H13 H 0.0032 0.1136 0.0037 0.071 Uiso 1 1 calc R . . C14 C 0.0951(4) 0.0855(4) 0.0449(2) 0.0524(17) Uani 1 1 d . . . C15 C -0.0157(4) 0.0547(5) 0.0813(3) 0.065(2) Uani 1 1 d . . . H15 H -0.0590 0.0712 0.0629 0.078 Uiso 1 1 calc R . . C16 C -0.0139(5) 0.0238(5) 0.1179(3) 0.065(2) Uani 1 1 d . . . H16 H -0.0567 0.0151 0.1297 0.078 Uiso 1 1 calc R . . C17 C 0.1106(4) 0.0272(4) 0.1102(2) 0.0541(18) Uani 1 1 d . . . C18 C 0.0893(5) -0.0260(5) 0.1746(3) 0.073(2) Uani 1 1 d . . . H18A H 0.1138 -0.0822 0.1735 0.109 Uiso 1 1 calc R . . H18B H 0.0456 -0.0322 0.1875 0.109 Uiso 1 1 calc R . . H18C H 0.1259 0.0145 0.1891 0.109 Uiso 1 1 calc R . . C19 C 0.1909(5) -0.1183(6) 0.0186(3) 0.077(2) Uani 1 1 d . . . H19A H 0.1556 -0.0702 0.0190 0.116 Uiso 1 1 calc R . . H19B H 0.1647 -0.1652 0.0029 0.116 Uiso 1 1 calc R . . H19C H 0.2344 -0.0990 0.0075 0.116 Uiso 1 1 calc R . . C20 C 0.2426(5) -0.2355(5) 0.0693(3) 0.069(2) Uani 1 1 d . . . H20 H 0.2392 -0.2834 0.0524 0.082 Uiso 1 1 calc R . . C21 C 0.2711(5) -0.2367(5) 0.1074(3) 0.063(2) Uani 1 1 d . . . H21 H 0.2900 -0.2852 0.1226 0.076 Uiso 1 1 calc R . . C22 C 0.2348(4) -0.0964(5) 0.0903(2) 0.0512(17) Uani 1 1 d . . . C23 C 0.2930(4) -0.1143(5) 0.1570(2) 0.0558(18) Uani 1 1 d . . . C24 C 0.3303(4) -0.1574(5) 0.1897(2) 0.060(2) Uani 1 1 d . . . H24 H 0.3402 -0.2173 0.1888 0.073 Uiso 1 1 calc R . . C25 C 0.3533(4) -0.1109(5) 0.2243(2) 0.063(2) Uani 1 1 d . . . C26 C 0.3938(5) -0.1552(5) 0.2603(3) 0.066(2) Uani 1 1 d . . . C27 C 0.4479(10) -0.2816(8) 0.2956(4) 0.153(6) Uani 1 1 d . . . H27 H 0.4612 -0.3408 0.2954 0.184 Uiso 1 1 calc R . . C28 C 0.4702(6) -0.2366(8) 0.3271(4) 0.098(3) Uani 1 1 d . . . H28 H 0.4936 -0.2625 0.3507 0.118 Uiso 1 1 calc R . . C29 C 0.4575(7) -0.1495(8) 0.3236(4) 0.115(4) Uani 1 1 d . . . H29 H 0.4772 -0.1154 0.3455 0.138 Uiso 1 1 calc R . . N12 N 0.4196(5) -0.1066(5) 0.2922(3) 0.102(3) Uani 1 1 d . . . C31 C 0.3382(5) -0.0193(5) 0.2241(2) 0.063(2) Uani 1 1 d . . . H31 H 0.3522 0.0141 0.2468 0.076 Uiso 1 1 calc R . . C32 C 0.3029(4) 0.0180(5) 0.1901(2) 0.0586(19) Uani 1 1 d . . . C33 C 0.2940(5) 0.1781(5) 0.2099(3) 0.067(2) Uani 1 1 d . . . H33 H 0.3150 0.1765 0.2366 0.080 Uiso 1 1 calc R . . C34 C 0.2674(5) 0.2474(6) 0.1886(3) 0.077(2) Uani 1 1 d . . . H34 H 0.2679 0.3048 0.1979 0.093 Uiso 1 1 calc R . . C35 C 0.2472(4) 0.1334(5) 0.1464(2) 0.0580(19) Uani 1 1 d . . . C36 C 0.2028(6) 0.2774(6) 0.1181(3) 0.086(3) Uani 1 1 d . . . H36A H 0.2323 0.2744 0.0974 0.129 Uiso 1 1 calc R . . H36B H 0.2020 0.3369 0.1272 0.129 Uiso 1 1 calc R . . H36C H 0.1507 0.2580 0.1084 0.129 Uiso 1 1 calc R . . N1 N 0.3953(3) 0.0716(4) 0.0844(2) 0.0635(17) Uani 1 1 d . . . N2 N 0.2939(3) 0.1020(4) 0.0422(2) 0.0590(16) Uani 1 1 d . . . N3 N 0.1730(3) 0.0849(3) 0.05479(18) 0.0501(14) Uani 1 1 d . . . N4 N 0.0626(3) 0.0565(4) 0.07714(19) 0.0560(15) Uani 1 1 d . . . N5 N 0.0629(4) 0.0070(4) 0.13482(19) 0.0575(15) Uani 1 1 d . . . N6 N 0.2186(4) -0.1498(4) 0.05885(18) 0.0585(16) Uani 1 1 d . . . N7 N 0.2669(3) -0.1515(4) 0.11999(19) 0.0543(15) Uani 1 1 d . . . N8 N 0.2796(3) -0.0272(4) 0.15656(19) 0.0536(15) Uani 1 1 d . . . N9 N 0.2837(4) 0.1076(4) 0.18357(19) 0.0627(17) Uani 1 1 d . . . N10 N 0.2386(4) 0.2210(4) 0.1504(2) 0.0656(18) Uani 1 1 d . . . C9 C -0.0178(5) 0.1827(6) -0.0688(3) 0.070(2) Uani 1 1 d . . . H9 H -0.0495 0.1714 -0.0506 0.084 Uiso 1 1 calc R . . C30 C 0.4038(9) -0.2437(7) 0.2614(3) 0.131(5) Uani 1 1 d . . . H30 H 0.3821 -0.2785 0.2401 0.157 Uiso 1 1 calc R . . Ru1 Ru 0.22713(3) 0.03264(3) 0.106627(18) 0.0515(3) Uani 1 1 d . . . P1 P 0.45923(14) 0.83425(15) 0.04193(8) 0.0722(7) Uani 1 1 d . . . F1 F 0.4304(6) 0.7421(5) 0.0463(3) 0.187(4) Uani 1 1 d . . . F2 F 0.4610(17) 0.8588(10) 0.0821(3) 0.395(14) Uani 1 1 d . . . F3 F 0.4840(6) 0.9258(5) 0.0322(4) 0.233(6) Uani 1 1 d . . . F4 F 0.3830(5) 0.8703(7) 0.0372(6) 0.264(8) Uani 1 1 d . . . F5 F 0.4698(11) 0.8067(7) 0.0033(3) 0.268(8) Uani 1 1 d . . . F6 F 0.5375(7) 0.7972(8) 0.0528(8) 0.372(14) Uani 1 1 d . . . P2 P 0.3288(2) 0.51936(19) 0.20114(10) 0.0972(9) Uani 1 1 d . . . F7 F 0.3653(7) 0.4520(5) 0.1764(3) 0.194(5) Uani 1 1 d . . . F8 F 0.2973(7) 0.5804(7) 0.2292(4) 0.221(5) Uani 1 1 d . . . F9 F 0.3234(8) 0.4422(6) 0.2311(3) 0.200(5) Uani 1 1 d . . . F10 F 0.4107(6) 0.5404(7) 0.2242(4) 0.220(5) Uani 1 1 d . . . F11 F 0.3409(7) 0.5954(6) 0.1740(3) 0.204(4) Uani 1 1 d . . . F12 F 0.2513(6) 0.4842(8) 0.1840(5) 0.242(7) Uani 1 1 d . . . N101 N 0.7869(8) 1.0337(8) 0.0653(4) 0.135(4) Uani 1 1 d . . . C101 C 0.7267(9) 1.0297(8) 0.0712(5) 0.113(4) Uani 1 1 d . . . C102 C 0.6481(8) 1.0302(10) 0.0791(6) 0.165(7) Uani 1 1 d . . . H10A H 0.6395 1.0836 0.0924 0.248 Uiso 1 1 calc R . . H10B H 0.6412 0.9808 0.0953 0.248 Uiso 1 1 calc R . . H10C H 0.6116 1.0265 0.0548 0.248 Uiso 1 1 calc R . . O1 O 0.5000 0.279(4) 0.2500 0.53(4) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.065(5) 0.067(5) 0.108(8) 0.006(5) 0.012(5) 0.001(4) C2 0.060(5) 0.057(5) 0.093(7) 0.000(4) 0.034(5) -0.001(4) C3 0.069(5) 0.058(5) 0.095(7) 0.000(4) 0.046(5) -0.003(4) C4 0.061(5) 0.042(4) 0.071(5) -0.011(4) 0.019(4) -0.001(3) C5 0.052(4) 0.047(4) 0.062(5) 0.000(3) 0.021(4) -0.001(3) C6 0.080(5) 0.047(4) 0.066(5) -0.002(4) 0.039(4) -0.002(4) C7 0.059(4) 0.049(4) 0.059(5) 0.000(3) 0.018(4) -0.005(3) C8 0.075(5) 0.047(4) 0.065(5) -0.001(4) 0.019(4) -0.008(4) N11 0.085(5) 0.083(5) 0.063(5) 0.011(4) 0.027(4) 0.000(4) C10 0.112(8) 0.090(7) 0.068(6) 0.002(5) 0.044(6) -0.015(6) C11 0.095(7) 0.092(7) 0.071(6) 0.004(5) 0.000(6) -0.024(6) C12 0.075(6) 0.091(7) 0.074(7) 0.004(5) 0.000(5) -0.005(5) C13 0.070(5) 0.054(4) 0.055(5) 0.005(4) 0.015(4) 0.006(4) C14 0.056(4) 0.047(4) 0.060(5) 0.000(3) 0.024(4) 0.000(3) C15 0.058(4) 0.057(5) 0.086(7) -0.003(4) 0.028(4) -0.006(3) C16 0.056(5) 0.075(5) 0.071(6) 0.003(4) 0.025(4) -0.003(4) C17 0.068(5) 0.045(4) 0.052(4) -0.002(3) 0.019(4) -0.002(3) C18 0.085(6) 0.072(6) 0.065(6) 0.004(4) 0.024(5) -0.008(4) C19 0.092(6) 0.076(6) 0.066(6) -0.008(5) 0.021(5) -0.011(5) C20 0.089(6) 0.043(4) 0.080(7) -0.010(4) 0.032(5) -0.002(4) C21 0.077(5) 0.044(4) 0.076(6) -0.013(4) 0.032(5) -0.004(4) C22 0.048(4) 0.048(4) 0.060(5) -0.003(4) 0.016(3) -0.006(3) C23 0.064(4) 0.048(4) 0.058(5) -0.005(4) 0.018(4) 0.001(3) C24 0.068(5) 0.046(4) 0.069(6) 0.000(4) 0.018(4) -0.003(3) C25 0.069(5) 0.061(5) 0.059(5) 0.001(4) 0.017(4) -0.006(4) C26 0.077(5) 0.055(5) 0.065(6) -0.004(4) 0.012(4) -0.007(4) C27 0.28(2) 0.076(8) 0.092(10) 0.013(7) -0.004(11) 0.031(10) C28 0.106(8) 0.097(8) 0.086(8) 0.011(6) 0.002(6) 0.001(6) C29 0.136(10) 0.100(8) 0.089(8) -0.014(7) -0.031(7) -0.017(7) N12 0.126(7) 0.075(5) 0.094(7) 0.008(5) -0.011(5) -0.004(5) C31 0.076(5) 0.055(5) 0.057(5) -0.017(4) 0.007(4) -0.004(4) C32 0.063(5) 0.053(5) 0.062(5) 0.000(4) 0.018(4) -0.007(3) C33 0.088(6) 0.048(4) 0.064(5) -0.009(4) 0.010(4) -0.005(4) C34 0.093(6) 0.053(5) 0.087(7) -0.020(5) 0.019(5) -0.012(4) C35 0.058(4) 0.054(4) 0.067(6) -0.005(4) 0.027(4) -0.001(3) C36 0.097(7) 0.058(5) 0.106(8) 0.007(5) 0.024(6) 0.015(5) N1 0.053(4) 0.055(4) 0.084(5) -0.003(3) 0.018(3) 0.001(3) N2 0.064(4) 0.050(3) 0.071(4) 0.003(3) 0.033(3) -0.007(3) N3 0.050(3) 0.045(3) 0.058(4) -0.002(3) 0.017(3) -0.003(2) N4 0.055(3) 0.058(4) 0.060(4) 0.000(3) 0.025(3) 0.000(3) N5 0.063(4) 0.055(3) 0.060(4) -0.001(3) 0.025(3) -0.004(3) N6 0.072(4) 0.055(4) 0.052(4) -0.010(3) 0.020(3) -0.007(3) N7 0.061(4) 0.045(3) 0.060(4) -0.007(3) 0.018(3) -0.003(3) N8 0.056(3) 0.050(3) 0.056(4) -0.007(3) 0.013(3) -0.003(3) N9 0.080(4) 0.047(4) 0.059(4) -0.014(3) 0.009(3) -0.001(3) N10 0.082(4) 0.041(3) 0.079(5) -0.002(3) 0.027(4) -0.003(3) C9 0.065(5) 0.084(6) 0.066(6) -0.001(5) 0.025(4) -0.013(4) C30 0.229(15) 0.076(7) 0.064(7) -0.002(5) -0.036(8) 0.006(8) Ru1 0.0573(4) 0.0433(4) 0.0570(4) -0.0028(3) 0.0187(3) -0.0015(2) P1 0.0774(15) 0.0605(13) 0.0803(17) -0.0114(11) 0.0186(12) -0.0035(11) F1 0.222(9) 0.095(5) 0.283(12) -0.021(6) 0.147(9) -0.043(5) F2 0.83(4) 0.206(13) 0.110(8) -0.060(8) -0.010(16) 0.119(19) F3 0.238(10) 0.063(4) 0.446(19) 0.006(7) 0.189(12) -0.015(5) F4 0.114(6) 0.180(9) 0.52(2) 0.079(12) 0.120(10) 0.037(6) F5 0.53(3) 0.160(8) 0.171(10) -0.024(8) 0.216(14) -0.028(12) F6 0.172(10) 0.177(11) 0.68(4) -0.092(17) -0.142(16) 0.055(9) P2 0.118(2) 0.0842(19) 0.100(2) -0.0232(16) 0.0472(19) -0.0234(16) F7 0.300(13) 0.116(6) 0.213(10) -0.042(6) 0.170(10) -0.033(7) F8 0.257(11) 0.159(8) 0.292(13) -0.120(8) 0.168(10) -0.040(8) F9 0.336(14) 0.121(6) 0.172(9) -0.016(6) 0.117(10) -0.070(8) F10 0.152(8) 0.193(11) 0.294(15) -0.002(9) -0.012(9) -0.049(7) F11 0.331(14) 0.126(7) 0.170(8) 0.064(6) 0.085(9) 0.027(7) F12 0.151(8) 0.222(11) 0.315(17) -0.077(11) -0.056(10) -0.016(8) N101 0.116(9) 0.143(10) 0.151(11) 0.006(7) 0.041(8) 0.028(7) C101 0.109(10) 0.095(9) 0.130(12) 0.003(7) 0.010(9) 0.005(7) C102 0.114(11) 0.159(15) 0.23(2) 0.004(12) 0.057(12) -0.038(9) O1 0.17(2) 1.20(13) 0.18(2) 0.000 -0.012(17) 0.000 _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.456(11) . ? C2 C3 1.321(12) . ? C2 N1 1.385(10) . ? C3 N2 1.379(9) . ? C4 N1 1.332(9) . ? C4 N2 1.387(10) . ? C4 Ru1 2.066(8) . ? C5 C6 1.351(10) . ? C5 N3 1.355(9) . ? C5 N2 1.396(9) . ? C6 C7 1.385(10) . ? C7 C13 1.390(10) . ? C7 C8 1.473(11) . ? C8 N11 1.322(10) . ? C8 C9 1.401(11) . ? N11 C10 1.371(12) . ? C10 C11 1.377(13) . ? C11 C12 1.351(13) . ? C12 C9 1.352(12) . ? C13 C14 1.352(10) . ? C14 N3 1.345(8) . ? C14 N4 1.417(9) . ? C15 C16 1.346(12) . ? C15 N4 1.406(9) . ? C16 N5 1.387(10) . ? C17 N5 1.336(10) . ? C17 N4 1.365(10) . ? C17 Ru1 2.071(8) . ? C18 N5 1.461(11) . ? C19 N6 1.469(10) . ? C20 C21 1.321(11) . ? C20 N6 1.398(10) . ? C21 N7 1.374(9) . ? C22 N6 1.347(9) . ? C22 N7 1.364(9) . ? C22 Ru1 2.055(7) . ? C23 N8 1.346(9) . ? C23 C24 1.366(10) . ? C23 N7 1.398(9) . ? C24 C25 1.385(11) . ? C25 C31 1.418(10) . ? C25 C26 1.479(11) . ? C26 N12 1.336(11) . ? C26 C30 1.358(13) . ? C27 C28 1.285(15) . ? C27 C30 1.413(15) . ? C28 C29 1.346(15) . ? C29 N12 1.335(13) . ? C31 C32 1.351(11) . ? C32 N8 1.347(10) . ? C32 N9 1.413(9) . ? C33 C34 1.321(12) . ? C33 N9 1.398(9) . ? C34 N10 1.387(11) . ? C35 N10 1.351(9) . ? C35 N9 1.383(10) . ? C35 Ru1 2.049(7) . ? C36 N10 1.457(10) . ? N3 Ru1 2.031(6) . ? N8 Ru1 2.019(6) . ? P1 F4 1.425(9) . ? P1 F2 1.437(11) . ? P1 F5 1.447(9) . ? P1 F6 1.465(11) . ? P1 F1 1.508(7) . ? P1 F3 1.515(8) . ? P2 F12 1.477(10) . ? P2 F8 1.521(8) . ? P2 F11 1.530(9) . ? P2 F10 1.541(11) . ? P2 F7 1.549(8) . ? P2 F9 1.582(10) . ? N101 C101 1.114(16) . ? C101 C102 1.45(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 C2 N1 107.0(7) . . ? C2 C3 N2 107.1(8) . . ? N1 C4 N2 103.2(7) . . ? N1 C4 Ru1 143.7(7) . . ? N2 C4 Ru1 113.1(5) . . ? C6 C5 N3 121.7(7) . . ? C6 C5 N2 128.1(7) . . ? N3 C5 N2 110.1(6) . . ? C5 C6 C7 120.4(7) . . ? C6 C7 C13 117.5(7) . . ? C6 C7 C8 119.4(7) . . ? C13 C7 C8 123.1(7) . . ? N11 C8 C9 121.2(8) . . ? N11 C8 C7 117.0(7) . . ? C9 C8 C7 121.7(7) . . ? C8 N11 C10 116.6(8) . . ? N11 C10 C11 124.7(9) . . ? C12 C11 C10 116.6(9) . . ? C11 C12 C9 120.9(9) . . ? C14 C13 C7 119.7(7) . . ? N3 C14 C13 122.5(7) . . ? N3 C14 N4 109.6(6) . . ? C13 C14 N4 127.9(7) . . ? C16 C15 N4 104.6(7) . . ? C15 C16 N5 108.3(7) . . ? N5 C17 N4 104.5(6) . . ? N5 C17 Ru1 142.1(6) . . ? N4 C17 Ru1 113.3(5) . . ? C21 C20 N6 108.2(7) . . ? C20 C21 N7 105.7(7) . . ? N6 C22 N7 103.6(6) . . ? N6 C22 Ru1 141.7(6) . . ? N7 C22 Ru1 114.8(5) . . ? N8 C23 C24 122.4(7) . . ? N8 C23 N7 111.3(6) . . ? C24 C23 N7 126.2(7) . . ? C23 C24 C25 119.4(7) . . ? C24 C25 C31 118.4(7) . . ? C24 C25 C26 120.9(7) . . ? C31 C25 C26 120.7(7) . . ? N12 C26 C30 120.3(9) . . ? N12 C26 C25 118.7(8) . . ? C30 C26 C25 121.0(8) . . ? C28 C27 C30 121.8(11) . . ? C27 C28 C29 115.4(11) . . ? N12 C29 C28 127.1(11) . . ? C29 N12 C26 116.3(9) . . ? C32 C31 C25 118.0(7) . . ? N8 C32 C31 123.7(7) . . ? N8 C32 N9 109.3(7) . . ? C31 C32 N9 127.0(7) . . ? C34 C33 N9 105.0(7) . . ? C33 C34 N10 109.2(7) . . ? N10 C35 N9 103.1(6) . . ? N10 C35 Ru1 143.0(6) . . ? N9 C35 Ru1 113.9(5) . . ? C4 N1 C2 112.1(7) . . ? C4 N1 C1 122.5(8) . . ? C2 N1 C1 125.4(7) . . ? C3 N2 C4 110.5(7) . . ? C3 N2 C5 130.2(7) . . ? C4 N2 C5 119.3(6) . . ? C14 N3 C5 118.2(6) . . ? C14 N3 Ru1 120.8(5) . . ? C5 N3 Ru1 120.6(5) . . ? C17 N4 C15 111.6(7) . . ? C17 N4 C14 119.3(6) . . ? C15 N4 C14 129.1(7) . . ? C17 N5 C16 111.1(7) . . ? C17 N5 C18 123.8(7) . . ? C16 N5 C18 125.1(7) . . ? C22 N6 C20 110.1(7) . . ? C22 N6 C19 123.7(7) . . ? C20 N6 C19 125.5(7) . . ? C22 N7 C21 112.3(7) . . ? C22 N7 C23 117.4(6) . . ? C21 N7 C23 130.2(7) . . ? C23 N8 C32 118.0(7) . . ? C23 N8 Ru1 120.3(5) . . ? C32 N8 Ru1 121.7(5) . . ? C35 N9 C33 111.7(6) . . ? C35 N9 C32 118.6(6) . . ? C33 N9 C32 129.7(7) . . ? C35 N10 C34 110.8(7) . . ? C35 N10 C36 122.9(7) . . ? C34 N10 C36 126.3(7) . . ? C12 C9 C8 120.0(8) . . ? C26 C30 C27 118.4(10) . . ? N8 Ru1 N3 176.2(2) . . ? N8 Ru1 C35 76.5(3) . . ? N3 Ru1 C35 107.2(3) . . ? N8 Ru1 C22 76.2(3) . . ? N3 Ru1 C22 100.1(3) . . ? C35 Ru1 C22 152.7(3) . . ? N8 Ru1 C4 103.9(3) . . ? N3 Ru1 C4 76.7(3) . . ? C35 Ru1 C4 93.0(3) . . ? C22 Ru1 C4 92.1(3) . . ? N8 Ru1 C17 103.1(3) . . ? N3 Ru1 C17 76.5(3) . . ? C35 Ru1 C17 92.1(3) . . ? C22 Ru1 C17 95.4(3) . . ? C4 Ru1 C17 153.0(3) . . ? F4 P1 F2 82.0(11) . . ? F4 P1 F5 106.5(11) . . ? F2 P1 F5 171.4(13) . . ? F4 P1 F6 171.9(14) . . ? F2 P1 F6 90.1(14) . . ? F5 P1 F6 81.4(11) . . ? F4 P1 F1 92.6(6) . . ? F2 P1 F1 95.2(9) . . ? F5 P1 F1 85.8(6) . . ? F6 P1 F1 86.1(7) . . ? F4 P1 F3 85.5(6) . . ? F2 P1 F3 91.2(8) . . ? F5 P1 F3 88.3(7) . . ? F6 P1 F3 96.7(8) . . ? F1 P1 F3 173.0(7) . . ? F12 P2 F8 93.6(7) . . ? F12 P2 F11 104.5(8) . . ? F8 P2 F11 92.2(6) . . ? F12 P2 F10 168.9(8) . . ? F8 P2 F10 87.4(7) . . ? F11 P2 F10 86.6(7) . . ? F12 P2 F7 88.9(7) . . ? F8 P2 F7 173.9(8) . . ? F11 P2 F7 92.5(6) . . ? F10 P2 F7 89.1(7) . . ? F12 P2 F9 80.3(7) . . ? F8 P2 F9 87.7(7) . . ? F11 P2 F9 175.2(8) . . ? F10 P2 F9 88.7(7) . . ? F7 P2 F9 87.3(5) . . ? N101 C101 C102 176.5(15) . . ? _diffrn_measured_fraction_theta_max 0.945 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.945 _refine_diff_density_max 1.310 _refine_diff_density_min -0.666 _refine_diff_density_rms 0.107