# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_om7m _database_code_depnum_ccdc_archive 'CCDC 861152' #TrackingRef 'Py-1C-S-Ph Ru.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H17 Cl N Ru S, F6 P' _chemical_formula_sum 'C18 H17 Cl F6 N P Ru S' _chemical_formula_weight 560.89 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' _symmetry_space_group_name_Hall '-P 2ybc' 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 11.2800(16) _cell_length_b 13.4268(19) _cell_length_c 13.4935(19) _cell_angle_alpha 90.00 _cell_angle_beta 101.444(2) _cell_angle_gamma 90.00 _cell_volume 2003.0(5) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 6951 _cell_measurement_theta_min 2.39 _cell_measurement_theta_max 28.32 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas 1.860 _exptl_crystal_density_diffrn 1.860 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1112.0 _exptl_absorpt_coefficient_mu 1.160 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.744 _exptl_absorpt_correction_T_max 0.824 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 18493 _diffrn_reflns_av_R_equivalents 0.0429 _diffrn_reflns_av_sigmaI/netI 0.0354 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 24.99 _reflns_number_total 3501 _reflns_number_gt 3429 _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^)+(0.0253P)^2^+11.1592P] 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 3501 _refine_ls_number_parameters 262 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0704 _refine_ls_R_factor_gt 0.0684 _refine_ls_wR_factor_ref 0.1377 _refine_ls_wR_factor_gt 0.1368 _refine_ls_goodness_of_fit_ref 1.338 _refine_ls_restrained_S_all 1.338 _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 Ru1 Ru 0.13771(5) 0.63902(4) 0.16646(4) 0.02975(18) Uani 1 1 d . . . S1 S 0.34563(15) 0.67999(13) 0.21966(13) 0.0346(4) Uani 1 1 d . . . N1 N 0.2082(5) 0.4964(4) 0.2032(4) 0.0275(12) Uani 1 1 d . . . Cl1 Cl 0.15891(16) 0.59987(15) -0.00175(13) 0.0419(4) Uani 1 1 d . . . C2 C 0.5225(6) 0.5748(6) 0.1454(6) 0.0399(17) Uani 1 1 d . . . H2 H 0.5236 0.5290 0.1973 0.048 Uiso 1 1 calc R . . C3 C 0.6022(7) 0.5657(7) 0.0805(6) 0.049(2) Uani 1 1 d . . . H3 H 0.6575 0.5136 0.0889 0.059 Uiso 1 1 calc R . . C4 C 0.6005(8) 0.6327(8) 0.0040(7) 0.059(2) Uani 1 1 d . . . H4 H 0.6551 0.6264 -0.0391 0.070 Uiso 1 1 calc R . . C5 C 0.5183(8) 0.7092(8) -0.0092(7) 0.062(3) Uani 1 1 d . . . H5 H 0.5173 0.7546 -0.0614 0.074 Uiso 1 1 calc R . . C6 C 0.4375(7) 0.7195(6) 0.0537(6) 0.0475(19) Uani 1 1 d . . . H6 H 0.3810 0.7708 0.0437 0.057 Uiso 1 1 calc R . . C1 C 0.4408(6) 0.6529(5) 0.1322(5) 0.0341(15) Uani 1 1 d . . . C7 C 0.3747(7) 0.5787(6) 0.3099(5) 0.0382(17) Uani 1 1 d . . . H7A H 0.4613 0.5681 0.3294 0.046 Uiso 1 1 calc R . . H7B H 0.3446 0.5964 0.3701 0.046 Uiso 1 1 calc R . . C8 C 0.3157(6) 0.4852(5) 0.2667(5) 0.0337(15) Uani 1 1 d . . . C9 C 0.3640(7) 0.3926(6) 0.2927(6) 0.048(2) Uani 1 1 d . . . H9 H 0.4383 0.3864 0.3369 0.057 Uiso 1 1 calc R . . C10 C 0.3020(8) 0.3101(6) 0.2531(6) 0.050(2) Uani 1 1 d . . . H10 H 0.3330 0.2469 0.2705 0.060 Uiso 1 1 calc R . . C11 C 0.1941(7) 0.3210(6) 0.1880(6) 0.0457(19) Uani 1 1 d . . . H11 H 0.1514 0.2652 0.1600 0.055 Uiso 1 1 calc R . . C12 C 0.1491(7) 0.4137(5) 0.1639(6) 0.0394(17) Uani 1 1 d . . . H12 H 0.0754 0.4203 0.1191 0.047 Uiso 1 1 calc R . . C13 C 0.0371(8) 0.6340(7) 0.2869(7) 0.056(2) Uani 1 1 d . . . H13 H 0.0581 0.5837 0.3401 0.068 Uiso 1 1 calc R . . C14 C 0.0988(8) 0.7213(7) 0.2959(7) 0.058(2) Uani 1 1 d . . . H14 H 0.1636 0.7324 0.3549 0.069 Uiso 1 1 calc R . . C15 C 0.0862(9) 0.7861(7) 0.2143(10) 0.071(3) Uani 1 1 d . . . H15 H 0.1426 0.8420 0.2166 0.085 Uiso 1 1 calc R . . C16 C 0.0096(11) 0.7615(9) 0.1224(9) 0.079(4) Uani 1 1 d . . . H16 H 0.0118 0.8005 0.0614 0.095 Uiso 1 1 calc R . . C17 C -0.0548(8) 0.6700(10) 0.1154(8) 0.073(3) Uani 1 1 d . . . H17 H -0.0960 0.6461 0.0488 0.087 Uiso 1 1 calc R . . C18 C -0.0431(7) 0.6081(7) 0.1958(8) 0.058(2) Uani 1 1 d . . . H18 H -0.0760 0.5404 0.1868 0.070 Uiso 1 1 calc R . . P1 P 0.2447(2) 0.01375(18) 0.06467(17) 0.0505(6) Uani 1 1 d . . . F1 F 0.1943(8) 0.0638(7) -0.0369(7) 0.141(3) Uani 1 1 d . . . F2 F 0.2962(9) 0.1099(5) 0.1198(7) 0.142(3) Uani 1 1 d . . . F3 F 0.3699(6) 0.0035(7) 0.0313(6) 0.121(3) Uani 1 1 d . . . F4 F 0.3012(9) -0.0464(7) 0.1620(6) 0.144(4) Uani 1 1 d . . . F5 F 0.2043(7) -0.0894(6) 0.0118(6) 0.116(3) Uani 1 1 d . . . F6 F 0.1245(7) 0.0194(9) 0.0970(8) 0.176(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0261(3) 0.0330(3) 0.0313(3) 0.0009(2) 0.0082(2) 0.0034(2) S1 0.0311(9) 0.0361(10) 0.0369(9) -0.0052(8) 0.0074(7) -0.0026(7) N1 0.025(3) 0.026(3) 0.032(3) 0.001(2) 0.008(2) -0.001(2) Cl1 0.0384(10) 0.0544(11) 0.0331(9) -0.0009(8) 0.0074(7) 0.0020(8) C2 0.032(4) 0.040(4) 0.047(4) 0.001(3) 0.006(3) 0.000(3) C3 0.034(4) 0.056(5) 0.056(5) -0.010(4) 0.008(4) 0.001(4) C4 0.040(5) 0.083(7) 0.058(5) -0.012(5) 0.022(4) -0.009(5) C5 0.055(5) 0.087(7) 0.046(5) 0.014(5) 0.016(4) -0.014(5) C6 0.041(4) 0.046(5) 0.054(5) 0.010(4) 0.009(4) 0.003(4) C1 0.024(3) 0.038(4) 0.040(4) -0.003(3) 0.006(3) -0.007(3) C7 0.035(4) 0.045(4) 0.033(4) 0.003(3) 0.005(3) -0.006(3) C8 0.035(4) 0.038(4) 0.030(4) 0.004(3) 0.009(3) 0.000(3) C9 0.040(4) 0.052(5) 0.048(5) 0.011(4) 0.001(4) 0.006(4) C10 0.055(5) 0.037(4) 0.060(5) 0.014(4) 0.014(4) 0.007(4) C11 0.048(5) 0.043(4) 0.049(5) -0.002(4) 0.016(4) -0.012(4) C12 0.036(4) 0.038(4) 0.048(4) 0.000(3) 0.016(3) -0.001(3) C13 0.052(5) 0.074(6) 0.052(5) 0.011(5) 0.033(4) 0.017(5) C14 0.045(5) 0.068(6) 0.063(6) -0.026(5) 0.017(4) 0.010(5) C15 0.060(6) 0.039(5) 0.127(10) -0.013(6) 0.051(7) 0.005(4) C16 0.080(8) 0.084(8) 0.086(8) 0.042(7) 0.051(7) 0.063(7) C17 0.039(5) 0.123(10) 0.056(6) -0.010(6) 0.007(4) 0.031(6) C18 0.031(4) 0.068(6) 0.085(7) -0.012(5) 0.030(5) -0.001(4) P1 0.0474(12) 0.0585(14) 0.0459(12) -0.0067(10) 0.0102(10) 0.0002(10) F1 0.128(7) 0.164(8) 0.122(6) 0.069(6) 0.000(5) 0.021(6) F2 0.184(9) 0.066(4) 0.173(8) -0.054(5) 0.027(7) -0.013(5) F3 0.056(4) 0.185(8) 0.124(6) -0.039(6) 0.020(4) -0.007(4) F4 0.171(8) 0.148(8) 0.087(5) 0.033(5) -0.040(5) -0.060(6) F5 0.127(6) 0.100(5) 0.110(6) -0.036(4) -0.007(5) -0.026(5) F6 0.084(6) 0.283(13) 0.185(9) -0.068(9) 0.081(6) 0.010(7) _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 2.095(5) . ? Ru1 C13 2.160(7) . ? Ru1 C14 2.183(8) . ? Ru1 C17 2.184(9) . ? Ru1 C15 2.192(9) . ? Ru1 C16 2.192(8) . ? Ru1 C18 2.193(8) . ? Ru1 S1 2.3771(18) . ? Ru1 Cl1 2.3876(19) . ? S1 C1 1.783(7) . ? S1 C7 1.812(7) . ? N1 C12 1.348(9) . ? N1 C8 1.348(9) . ? C2 C3 1.379(11) . ? C2 C1 1.383(10) . ? C2 H2 0.9300 . ? C3 C4 1.367(12) . ? C3 H3 0.9300 . ? C4 C5 1.372(13) . ? C4 H4 0.9300 . ? C5 C6 1.370(11) . ? C5 H5 0.9300 . ? C6 C1 1.382(10) . ? C6 H6 0.9300 . ? C7 C8 1.484(10) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.375(10) . ? C9 C10 1.362(11) . ? C9 H9 0.9300 . ? C10 C11 1.360(11) . ? C10 H10 0.9300 . ? C11 C12 1.360(11) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C14 1.355(13) . ? C13 C18 1.418(13) . ? C13 H13 0.9800 . ? C14 C15 1.389(14) . ? C14 H14 0.9800 . ? C15 C16 1.402(16) . ? C15 H15 0.9800 . ? C16 C17 1.422(16) . ? C16 H16 0.9800 . ? C17 C18 1.352(14) . ? C17 H17 0.9800 . ? C18 H18 0.9800 . ? P1 F6 1.506(7) . ? P1 F1 1.531(8) . ? P1 F2 1.545(7) . ? P1 F4 1.565(8) . ? P1 F3 1.572(7) . ? P1 F5 1.583(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 N1 Ru1 C13 91.4(3) . . ? N1 Ru1 C14 113.6(3) . . ? C13 Ru1 C14 36.4(3) . . ? N1 Ru1 C17 123.7(4) . . ? C13 Ru1 C17 66.8(4) . . ? C14 Ru1 C17 79.1(4) . . ? N1 Ru1 C15 149.8(4) . . ? C13 Ru1 C15 66.2(4) . . ? C14 Ru1 C15 37.0(4) . . ? C17 Ru1 C15 67.4(4) . . ? N1 Ru1 C16 161.6(4) . . ? C13 Ru1 C16 79.1(3) . . ? C14 Ru1 C16 67.1(4) . . ? C17 Ru1 C16 37.9(4) . . ? C15 Ru1 C16 37.3(4) . . ? N1 Ru1 C18 96.1(3) . . ? C13 Ru1 C18 38.0(3) . . ? C14 Ru1 C18 67.0(3) . . ? C17 Ru1 C18 36.0(4) . . ? C15 Ru1 C18 78.9(3) . . ? C16 Ru1 C18 66.7(4) . . ? N1 Ru1 S1 80.49(15) . . ? C13 Ru1 S1 114.5(3) . . ? C14 Ru1 S1 89.1(2) . . ? C17 Ru1 S1 155.6(4) . . ? C15 Ru1 S1 90.4(3) . . ? C16 Ru1 S1 117.8(4) . . ? C18 Ru1 S1 152.4(3) . . ? N1 Ru1 Cl1 85.33(15) . . ? C13 Ru1 Cl1 151.1(3) . . ? C14 Ru1 Cl1 161.1(3) . . ? C17 Ru1 Cl1 91.3(3) . . ? C15 Ru1 Cl1 124.1(3) . . ? C16 Ru1 Cl1 95.3(3) . . ? C18 Ru1 Cl1 113.7(3) . . ? S1 Ru1 Cl1 93.39(6) . . ? C1 S1 C7 103.8(3) . . ? C1 S1 Ru1 116.1(2) . . ? C7 S1 Ru1 93.8(2) . . ? C12 N1 C8 118.1(6) . . ? C12 N1 Ru1 121.7(5) . . ? C8 N1 Ru1 120.2(4) . . ? C3 C2 C1 119.2(7) . . ? C3 C2 H2 120.4 . . ? C1 C2 H2 120.4 . . ? C4 C3 C2 120.6(8) . . ? C4 C3 H3 119.7 . . ? C2 C3 H3 119.7 . . ? C3 C4 C5 119.8(8) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? C6 C5 C4 120.8(8) . . ? C6 C5 H5 119.6 . . ? C4 C5 H5 119.6 . . ? C5 C6 C1 119.3(8) . . ? C5 C6 H6 120.3 . . ? C1 C6 H6 120.3 . . ? C6 C1 C2 120.3(7) . . ? C6 C1 S1 116.5(6) . . ? C2 C1 S1 122.9(6) . . ? C8 C7 S1 111.3(5) . . ? C8 C7 H7A 109.4 . . ? S1 C7 H7A 109.4 . . ? C8 C7 H7B 109.4 . . ? S1 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? N1 C8 C9 121.6(7) . . ? N1 C8 C7 115.6(6) . . ? C9 C8 C7 122.7(7) . . ? C10 C9 C8 119.3(7) . . ? C10 C9 H9 120.4 . . ? C8 C9 H9 120.4 . . ? C11 C10 C9 119.4(8) . . ? C11 C10 H10 120.3 . . ? C9 C10 H10 120.3 . . ? C10 C11 C12 119.8(8) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? N1 C12 C11 121.8(7) . . ? N1 C12 H12 119.1 . . ? C11 C12 H12 119.1 . . ? C14 C13 C18 121.2(9) . . ? C14 C13 Ru1 72.8(5) . . ? C18 C13 Ru1 72.2(4) . . ? C14 C13 H13 119.0 . . ? C18 C13 H13 119.0 . . ? Ru1 C13 H13 119.0 . . ? C13 C14 C15 120.0(9) . . ? C13 C14 Ru1 70.9(5) . . ? C15 C14 Ru1 71.8(5) . . ? C13 C14 H14 119.4 . . ? C15 C14 H14 119.4 . . ? Ru1 C14 H14 119.4 . . ? C14 C15 C16 120.1(9) . . ? C14 C15 Ru1 71.2(5) . . ? C16 C15 Ru1 71.4(5) . . ? C14 C15 H15 119.4 . . ? C16 C15 H15 119.4 . . ? Ru1 C15 H15 119.4 . . ? C15 C16 C17 118.7(9) . . ? C15 C16 Ru1 71.3(5) . . ? C17 C16 Ru1 70.7(5) . . ? C15 C16 H16 120.2 . . ? C17 C16 H16 120.2 . . ? Ru1 C16 H16 120.2 . . ? C18 C17 C16 120.7(10) . . ? C18 C17 Ru1 72.4(5) . . ? C16 C17 Ru1 71.4(5) . . ? C18 C17 H17 119.2 . . ? C16 C17 H17 119.2 . . ? Ru1 C17 H17 119.2 . . ? C17 C18 C13 119.3(9) . . ? C17 C18 Ru1 71.6(5) . . ? C13 C18 Ru1 69.7(4) . . ? C17 C18 H18 119.7 . . ? C13 C18 H18 119.7 . . ? Ru1 C18 H18 119.7 . . ? F6 P1 F1 92.4(6) . . ? F6 P1 F2 95.3(6) . . ? F1 P1 F2 95.8(6) . . ? F6 P1 F4 91.3(6) . . ? F1 P1 F4 173.9(6) . . ? F2 P1 F4 88.6(5) . . ? F6 P1 F3 177.8(6) . . ? F1 P1 F3 88.7(5) . . ? F2 P1 F3 86.4(5) . . ? F4 P1 F3 87.5(5) . . ? F6 P1 F5 88.8(5) . . ? F1 P1 F5 87.6(5) . . ? F2 P1 F5 174.5(5) . . ? F4 P1 F5 87.7(5) . . ? F3 P1 F5 89.3(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 S1 C1 76.4(3) . . . . ? C13 Ru1 S1 C1 163.7(4) . . . . ? C14 Ru1 S1 C1 -169.4(4) . . . . ? C17 Ru1 S1 C1 -109.0(7) . . . . ? C15 Ru1 S1 C1 -132.4(4) . . . . ? C16 Ru1 S1 C1 -106.1(4) . . . . ? C18 Ru1 S1 C1 161.5(6) . . . . ? Cl1 Ru1 S1 C1 -8.2(3) . . . . ? N1 Ru1 S1 C7 -30.9(3) . . . . ? C13 Ru1 S1 C7 56.3(4) . . . . ? C14 Ru1 S1 C7 83.2(4) . . . . ? C17 Ru1 S1 C7 143.7(7) . . . . ? C15 Ru1 S1 C7 120.2(4) . . . . ? C16 Ru1 S1 C7 146.6(4) . . . . ? C18 Ru1 S1 C7 54.1(6) . . . . ? Cl1 Ru1 S1 C7 -115.6(2) . . . . ? C13 Ru1 N1 C12 87.6(6) . . . . ? C14 Ru1 N1 C12 117.4(5) . . . . ? C17 Ru1 N1 C12 24.8(6) . . . . ? C15 Ru1 N1 C12 128.2(7) . . . . ? C16 Ru1 N1 C12 29.2(13) . . . . ? C18 Ru1 N1 C12 49.8(6) . . . . ? S1 Ru1 N1 C12 -157.8(5) . . . . ? Cl1 Ru1 N1 C12 -63.6(5) . . . . ? C13 Ru1 N1 C8 -93.0(5) . . . . ? C14 Ru1 N1 C8 -63.3(6) . . . . ? C17 Ru1 N1 C8 -155.8(5) . . . . ? C15 Ru1 N1 C8 -52.5(8) . . . . ? C16 Ru1 N1 C8 -151.4(10) . . . . ? C18 Ru1 N1 C8 -130.9(5) . . . . ? S1 Ru1 N1 C8 21.5(5) . . . . ? Cl1 Ru1 N1 C8 115.7(5) . . . . ? C1 C2 C3 C4 -0.2(12) . . . . ? C2 C3 C4 C5 -0.6(13) . . . . ? C3 C4 C5 C6 0.1(14) . . . . ? C4 C5 C6 C1 1.1(13) . . . . ? C5 C6 C1 C2 -1.9(12) . . . . ? C5 C6 C1 S1 172.6(7) . . . . ? C3 C2 C1 C6 1.4(11) . . . . ? C3 C2 C1 S1 -172.7(6) . . . . ? C7 S1 C1 C6 -179.7(6) . . . . ? Ru1 S1 C1 C6 79.0(6) . . . . ? C7 S1 C1 C2 -5.4(7) . . . . ? Ru1 S1 C1 C2 -106.7(6) . . . . ? C1 S1 C7 C8 -74.8(6) . . . . ? Ru1 S1 C7 C8 43.3(5) . . . . ? C12 N1 C8 C9 -1.0(10) . . . . ? Ru1 N1 C8 C9 179.6(5) . . . . ? C12 N1 C8 C7 -178.3(6) . . . . ? Ru1 N1 C8 C7 2.4(8) . . . . ? S1 C7 C8 N1 -34.9(8) . . . . ? S1 C7 C8 C9 147.9(6) . . . . ? N1 C8 C9 C10 0.2(11) . . . . ? C7 C8 C9 C10 177.2(7) . . . . ? C8 C9 C10 C11 0.6(12) . . . . ? C9 C10 C11 C12 -0.6(12) . . . . ? C8 N1 C12 C11 1.0(10) . . . . ? Ru1 N1 C12 C11 -179.6(5) . . . . ? C10 C11 C12 N1 -0.2(11) . . . . ? N1 Ru1 C13 C14 129.9(6) . . . . ? C17 Ru1 C13 C14 -103.7(7) . . . . ? C15 Ru1 C13 C14 -29.2(6) . . . . ? C16 Ru1 C13 C14 -66.0(7) . . . . ? C18 Ru1 C13 C14 -131.9(9) . . . . ? S1 Ru1 C13 C14 49.7(6) . . . . ? Cl1 Ru1 C13 C14 -147.2(5) . . . . ? N1 Ru1 C13 C18 -98.2(6) . . . . ? C14 Ru1 C13 C18 131.9(9) . . . . ? C17 Ru1 C13 C18 28.3(6) . . . . ? C15 Ru1 C13 C18 102.8(7) . . . . ? C16 Ru1 C13 C18 65.9(7) . . . . ? S1 Ru1 C13 C18 -178.4(5) . . . . ? Cl1 Ru1 C13 C18 -15.2(9) . . . . ? C18 C13 C14 C15 -1.5(12) . . . . ? Ru1 C13 C14 C15 54.4(7) . . . . ? C18 C13 C14 Ru1 -55.9(7) . . . . ? N1 Ru1 C14 C13 -56.8(6) . . . . ? C17 Ru1 C14 C13 65.4(6) . . . . ? C15 Ru1 C14 C13 132.2(9) . . . . ? C16 Ru1 C14 C13 103.1(7) . . . . ? C18 Ru1 C14 C13 29.8(6) . . . . ? S1 Ru1 C14 C13 -136.0(5) . . . . ? Cl1 Ru1 C14 C13 126.1(8) . . . . ? N1 Ru1 C14 C15 171.0(5) . . . . ? C13 Ru1 C14 C15 -132.2(9) . . . . ? C17 Ru1 C14 C15 -66.8(6) . . . . ? C16 Ru1 C14 C15 -29.1(6) . . . . ? C18 Ru1 C14 C15 -102.4(7) . . . . ? S1 Ru1 C14 C15 91.8(6) . . . . ? Cl1 Ru1 C14 C15 -6.1(12) . . . . ? C13 C14 C15 C16 0.0(12) . . . . ? Ru1 C14 C15 C16 54.0(7) . . . . ? C13 C14 C15 Ru1 -54.0(7) . . . . ? N1 Ru1 C15 C14 -16.6(9) . . . . ? C13 Ru1 C15 C14 28.7(5) . . . . ? C17 Ru1 C15 C14 102.2(6) . . . . ? C16 Ru1 C15 C14 132.4(9) . . . . ? C18 Ru1 C15 C14 66.4(6) . . . . ? S1 Ru1 C15 C14 -88.0(6) . . . . ? Cl1 Ru1 C15 C14 177.6(5) . . . . ? N1 Ru1 C15 C16 -149.0(7) . . . . ? C13 Ru1 C15 C16 -103.7(7) . . . . ? C14 Ru1 C15 C16 -132.4(9) . . . . ? C17 Ru1 C15 C16 -30.2(6) . . . . ? C18 Ru1 C15 C16 -66.0(6) . . . . ? S1 Ru1 C15 C16 139.6(6) . . . . ? Cl1 Ru1 C15 C16 45.2(7) . . . . ? C14 C15 C16 C17 0.5(13) . . . . ? Ru1 C15 C16 C17 54.4(7) . . . . ? C14 C15 C16 Ru1 -53.9(7) . . . . ? N1 Ru1 C16 C15 125.0(11) . . . . ? C13 Ru1 C16 C15 64.9(6) . . . . ? C14 Ru1 C16 C15 28.9(6) . . . . ? C17 Ru1 C16 C15 130.9(9) . . . . ? C18 Ru1 C16 C15 102.6(6) . . . . ? S1 Ru1 C16 C15 -47.2(6) . . . . ? Cl1 Ru1 C16 C15 -143.8(6) . . . . ? N1 Ru1 C16 C17 -5.9(14) . . . . ? C13 Ru1 C16 C17 -66.0(6) . . . . ? C14 Ru1 C16 C17 -102.0(6) . . . . ? C15 Ru1 C16 C17 -130.9(9) . . . . ? C18 Ru1 C16 C17 -28.3(6) . . . . ? S1 Ru1 C16 C17 -178.1(5) . . . . ? Cl1 Ru1 C16 C17 85.3(6) . . . . ? C15 C16 C17 C18 0.5(13) . . . . ? Ru1 C16 C17 C18 55.1(8) . . . . ? C15 C16 C17 Ru1 -54.7(7) . . . . ? N1 Ru1 C17 C18 45.5(7) . . . . ? C13 Ru1 C17 C18 -29.8(6) . . . . ? C14 Ru1 C17 C18 -65.7(6) . . . . ? C15 Ru1 C17 C18 -102.5(7) . . . . ? C16 Ru1 C17 C18 -132.2(9) . . . . ? S1 Ru1 C17 C18 -128.1(7) . . . . ? Cl1 Ru1 C17 C18 130.8(6) . . . . ? N1 Ru1 C17 C16 177.8(5) . . . . ? C13 Ru1 C17 C16 102.5(7) . . . . ? C14 Ru1 C17 C16 66.6(6) . . . . ? C15 Ru1 C17 C16 29.7(6) . . . . ? C18 Ru1 C17 C16 132.2(9) . . . . ? S1 Ru1 C17 C16 4.2(11) . . . . ? Cl1 Ru1 C17 C16 -97.0(6) . . . . ? C16 C17 C18 C13 -1.9(13) . . . . ? Ru1 C17 C18 C13 52.8(7) . . . . ? C16 C17 C18 Ru1 -54.7(7) . . . . ? C14 C13 C18 C17 2.4(12) . . . . ? Ru1 C13 C18 C17 -53.7(7) . . . . ? C14 C13 C18 Ru1 56.1(7) . . . . ? N1 Ru1 C18 C17 -143.4(6) . . . . ? C13 Ru1 C18 C17 132.2(9) . . . . ? C14 Ru1 C18 C17 103.6(7) . . . . ? C15 Ru1 C18 C17 66.8(7) . . . . ? C16 Ru1 C18 C17 29.7(7) . . . . ? S1 Ru1 C18 C17 135.4(7) . . . . ? Cl1 Ru1 C18 C17 -55.8(7) . . . . ? N1 Ru1 C18 C13 84.4(6) . . . . ? C14 Ru1 C18 C13 -28.6(6) . . . . ? C17 Ru1 C18 C13 -132.2(9) . . . . ? C15 Ru1 C18 C13 -65.4(6) . . . . ? C16 Ru1 C18 C13 -102.5(7) . . . . ? S1 Ru1 C18 C13 3.2(9) . . . . ? Cl1 Ru1 C18 C13 172.0(5) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.924 _refine_diff_density_min -1.086 _refine_diff_density_rms 0.113 data_omru5m _database_code_depnum_ccdc_archive 'CCDC 861153' #TrackingRef 'py-1C-S-Py Ru C6H6.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C17 H16 Cl N2 Ru S, F6 P' _chemical_formula_sum 'C17 H16 Cl F6 N2 P Ru S' _chemical_formula_weight 561.88 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall '-P 2ybc' 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 11.2023(10) _cell_length_b 13.1735(12) _cell_length_c 13.2458(12) _cell_angle_alpha 90.00 _cell_angle_beta 100.919(2) _cell_angle_gamma 90.00 _cell_volume 1919.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 28.17 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas 1.944 _exptl_crystal_density_diffrn 1.944 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1112.0 _exptl_absorpt_coefficient_mu 1.212 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.674 _exptl_absorpt_correction_T_max 0.778 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17826 _diffrn_reflns_av_R_equivalents 0.0381 _diffrn_reflns_av_sigmaI/netI 0.0291 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3388 _reflns_number_gt 3199 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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. ; _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^)+(0.0270P)^2^+4.9860P] 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 3388 _refine_ls_number_parameters 262 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0399 _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_ref 0.0785 _refine_ls_wR_factor_gt 0.0770 _refine_ls_goodness_of_fit_ref 1.154 _refine_ls_restrained_S_all 1.154 _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 0.9415(3) 0.8449(3) 0.1246(3) 0.0147(8) Uani 1 1 d . . . C2 C 0.9413(3) 0.7800(3) 0.0421(3) 0.0189(8) Uani 1 1 d . . . H2 H 0.8863 0.7266 0.0277 0.023 Uiso 1 1 calc R . . C3 C 1.0281(4) 0.7992(3) -0.0180(3) 0.0230(9) Uani 1 1 d . . . H3 H 1.0335 0.7577 -0.0737 0.028 Uiso 1 1 calc R . . C4 C 1.1060(3) 0.8805(3) 0.0060(3) 0.0213(9) Uani 1 1 d . . . H4 H 1.1645 0.8944 -0.0334 0.026 Uiso 1 1 calc R . . C5 C 1.0961(3) 0.9408(3) 0.0889(3) 0.0193(8) Uani 1 1 d . . . H5 H 1.1488 0.9956 0.1040 0.023 Uiso 1 1 calc R . . C6 C 0.8829(3) 0.9165(3) 0.3066(3) 0.0164(8) Uani 1 1 d . . . H6A H 0.8564 0.8995 0.3701 0.020 Uiso 1 1 calc R . . H6B H 0.9703 0.9258 0.3219 0.020 Uiso 1 1 calc R . . C7 C 0.8232(3) 1.0129(3) 0.2642(3) 0.0145(8) Uani 1 1 d . . . C8 C 0.8764(3) 1.1070(3) 0.2877(3) 0.0172(8) Uani 1 1 d . . . H8 H 0.9535 1.1117 0.3285 0.021 Uiso 1 1 calc R . . C9 C 0.8145(4) 1.1936(3) 0.2505(3) 0.0197(8) Uani 1 1 d . . . H9 H 0.8488 1.2573 0.2660 0.024 Uiso 1 1 calc R . . C10 C 0.7003(3) 1.1840(3) 0.1894(3) 0.0181(8) Uani 1 1 d . . . H10 H 0.6566 1.2414 0.1635 0.022 Uiso 1 1 calc R . . C11 C 0.6517(3) 1.0888(3) 0.1671(3) 0.0154(8) Uani 1 1 d . . . H11 H 0.5752 1.0828 0.1256 0.018 Uiso 1 1 calc R . . C12 C 0.5975(3) 0.7747(3) 0.2957(3) 0.0210(8) Uani 1 1 d . . . H12 H 0.6627 0.7614 0.3548 0.025 Uiso 1 1 calc R . . C13 C 0.5819(4) 0.7089(3) 0.2093(3) 0.0244(9) Uani 1 1 d . . . H13 H 0.6379 0.6517 0.2097 0.029 Uiso 1 1 calc R . . C14 C 0.5058(4) 0.7359(3) 0.1170(3) 0.0257(10) Uani 1 1 d . . . H14 H 0.5085 0.6974 0.0542 0.031 Uiso 1 1 calc R . . C15 C 0.4414(3) 0.8302(3) 0.1110(3) 0.0244(9) Uani 1 1 d . . . H15 H 0.4012 0.8557 0.0436 0.029 Uiso 1 1 calc R . . C16 C 0.4546(3) 0.8942(3) 0.1958(3) 0.0191(8) Uani 1 1 d . . . H16 H 0.4235 0.9638 0.1867 0.023 Uiso 1 1 calc R . . C17 C 0.5359(3) 0.8678(3) 0.2885(3) 0.0189(8) Uani 1 1 d . . . H17 H 0.5577 0.9186 0.3429 0.023 Uiso 1 1 calc R . . Cl1 Cl 0.66080(8) 0.90510(7) -0.00607(6) 0.01529(19) Uani 1 1 d . . . F1 F 0.7879(3) 0.3881(2) 0.1112(2) 0.0509(8) Uani 1 1 d . . . F2 F 0.6937(2) 0.4425(2) -0.0472(2) 0.0416(7) Uani 1 1 d . . . F3 F 0.6185(2) 0.4881(3) 0.0934(2) 0.0540(9) Uani 1 1 d . . . F4 F 0.7089(2) 0.60395(19) 0.0091(2) 0.0361(6) Uani 1 1 d . . . F5 F 0.8016(3) 0.5504(2) 0.1665(2) 0.0445(7) Uani 1 1 d . . . F6 F 0.8766(2) 0.5048(2) 0.02813(19) 0.0364(6) Uani 1 1 d . . . N1 N 0.7119(3) 1.0038(2) 0.2040(2) 0.0121(6) Uani 1 1 d . . . N2 N 1.0139(3) 0.9241(2) 0.1490(2) 0.0172(7) Uani 1 1 d . . . P1 P 0.74736(9) 0.49451(8) 0.06035(8) 0.0192(2) Uani 1 1 d . . . Ru1 Ru 0.63731(2) 0.86005(2) 0.16456(2) 0.01159(10) Uani 1 1 d . . . S1 S 0.84475(8) 0.81348(7) 0.21518(7) 0.0142(2) 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 C1 0.0117(18) 0.0146(18) 0.0172(18) 0.0029(15) 0.0015(15) 0.0033(14) C2 0.0167(19) 0.019(2) 0.020(2) -0.0021(16) 0.0003(16) -0.0009(16) C3 0.022(2) 0.030(2) 0.018(2) -0.0011(17) 0.0069(17) 0.0034(18) C4 0.0144(19) 0.027(2) 0.024(2) 0.0069(17) 0.0062(16) 0.0023(16) C5 0.0134(19) 0.021(2) 0.023(2) 0.0045(16) 0.0018(16) 0.0001(16) C6 0.0172(19) 0.0184(19) 0.0126(18) -0.0011(15) 0.0007(15) 0.0031(15) C7 0.0137(18) 0.0188(19) 0.0116(17) -0.0004(15) 0.0039(14) 0.0006(15) C8 0.0130(18) 0.021(2) 0.0171(19) -0.0030(16) 0.0002(15) -0.0009(15) C9 0.023(2) 0.0133(19) 0.023(2) -0.0050(16) 0.0060(17) -0.0043(16) C10 0.019(2) 0.0180(19) 0.0182(19) 0.0005(16) 0.0051(16) 0.0030(16) C11 0.0122(18) 0.0194(19) 0.0150(18) -0.0005(15) 0.0036(15) 0.0005(15) C12 0.0158(19) 0.025(2) 0.024(2) 0.0106(17) 0.0065(16) -0.0039(17) C13 0.019(2) 0.017(2) 0.042(3) 0.0056(18) 0.0161(19) -0.0036(16) C14 0.024(2) 0.027(2) 0.030(2) -0.0112(18) 0.0153(19) -0.0175(18) C15 0.014(2) 0.039(2) 0.020(2) 0.0040(18) 0.0028(16) -0.0091(18) C16 0.0121(18) 0.020(2) 0.027(2) 0.0058(17) 0.0083(16) 0.0021(15) C17 0.0151(19) 0.024(2) 0.020(2) -0.0013(16) 0.0091(16) -0.0055(16) Cl1 0.0146(4) 0.0185(4) 0.0127(4) 0.0002(3) 0.0023(3) -0.0011(3) F1 0.060(2) 0.0280(15) 0.063(2) 0.0208(14) 0.0062(16) 0.0010(14) F2 0.0401(16) 0.0431(16) 0.0377(15) -0.0169(13) -0.0024(13) -0.0026(13) F3 0.0282(15) 0.089(2) 0.0501(18) 0.0142(17) 0.0199(14) -0.0069(15) F4 0.0349(15) 0.0286(13) 0.0395(15) 0.0102(12) -0.0065(12) 0.0059(11) F5 0.0435(16) 0.0584(18) 0.0264(14) -0.0115(13) -0.0065(12) 0.0173(14) F6 0.0171(12) 0.0585(18) 0.0333(14) 0.0138(13) 0.0040(11) 0.0004(12) N1 0.0118(15) 0.0125(15) 0.0125(15) -0.0017(12) 0.0036(12) -0.0010(12) N2 0.0139(16) 0.0160(16) 0.0215(17) 0.0003(13) 0.0031(13) 0.0023(13) P1 0.0175(5) 0.0214(5) 0.0189(5) 0.0031(4) 0.0039(4) -0.0015(4) Ru1 0.01022(16) 0.01201(16) 0.01260(16) 0.00033(11) 0.00233(11) -0.00101(11) S1 0.0131(4) 0.0140(4) 0.0153(5) 0.0012(4) 0.0023(4) 0.0007(4) _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 C1 N2 1.324(5) . ? C1 C2 1.388(5) . ? C1 S1 1.811(4) . ? C2 C3 1.391(5) . ? C2 H2 0.9300 . ? C3 C4 1.381(6) . ? C3 H3 0.9300 . ? C4 C5 1.375(6) . ? C4 H4 0.9300 . ? C5 N2 1.345(5) . ? C5 H5 0.9300 . ? C6 C7 1.495(5) . ? C6 S1 1.815(4) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 N1 1.352(5) . ? C7 C8 1.385(5) . ? C8 C9 1.377(5) . ? C8 H8 0.9300 . ? C9 C10 1.384(5) . ? C9 H9 0.9300 . ? C10 C11 1.377(5) . ? C10 H10 0.9300 . ? C11 N1 1.349(5) . ? C11 H11 0.9300 . ? C12 C17 1.401(5) . ? C12 C13 1.421(6) . ? C12 Ru1 2.185(4) . ? C12 H12 0.9800 . ? C13 C14 1.397(6) . ? C13 Ru1 2.200(4) . ? C13 H13 0.9800 . ? C14 C15 1.431(6) . ? C14 Ru1 2.211(4) . ? C14 H14 0.9800 . ? C15 C16 1.390(6) . ? C15 Ru1 2.210(4) . ? C15 H15 0.9800 . ? C16 C17 1.427(5) . ? C16 Ru1 2.210(4) . ? C16 H16 0.9800 . ? C17 Ru1 2.168(4) . ? C17 H17 0.9800 . ? Cl1 Ru1 2.3989(9) . ? F1 P1 1.584(3) . ? F2 P1 1.592(3) . ? F3 P1 1.588(3) . ? F4 P1 1.617(3) . ? F5 P1 1.601(3) . ? F6 P1 1.591(3) . ? N1 Ru1 2.096(3) . ? Ru1 S1 2.3740(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 C1 C2 126.0(3) . . ? N2 C1 S1 115.8(3) . . ? C2 C1 S1 118.0(3) . . ? C1 C2 C3 116.2(4) . . ? C1 C2 H2 121.9 . . ? C3 C2 H2 121.9 . . ? C4 C3 C2 119.4(4) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? C5 C4 C3 119.2(4) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? N2 C5 C4 123.1(4) . . ? N2 C5 H5 118.4 . . ? C4 C5 H5 118.4 . . ? C7 C6 S1 110.6(2) . . ? C7 C6 H6A 109.5 . . ? S1 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? S1 C6 H6B 109.5 . . ? H6A C6 H6B 108.1 . . ? N1 C7 C8 121.5(3) . . ? N1 C7 C6 116.3(3) . . ? C8 C7 C6 122.2(3) . . ? C9 C8 C7 119.6(3) . . ? C9 C8 H8 120.2 . . ? C7 C8 H8 120.2 . . ? C8 C9 C10 118.7(3) . . ? C8 C9 H9 120.6 . . ? C10 C9 H9 120.6 . . ? C11 C10 C9 119.5(4) . . ? C11 C10 H10 120.2 . . ? C9 C10 H10 120.2 . . ? N1 C11 C10 121.8(3) . . ? N1 C11 H11 119.1 . . ? C10 C11 H11 119.1 . . ? C17 C12 C13 119.7(4) . . ? C17 C12 Ru1 70.6(2) . . ? C13 C12 Ru1 71.7(2) . . ? C17 C12 H12 119.6 . . ? C13 C12 H12 119.6 . . ? Ru1 C12 H12 119.6 . . ? C14 C13 C12 120.7(4) . . ? C14 C13 Ru1 72.0(2) . . ? C12 C13 Ru1 70.5(2) . . ? C14 C13 H13 119.0 . . ? C12 C13 H13 119.0 . . ? Ru1 C13 H13 119.0 . . ? C13 C14 C15 119.2(4) . . ? C13 C14 Ru1 71.1(2) . . ? C15 C14 Ru1 71.1(2) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? Ru1 C14 H14 119.9 . . ? C16 C15 C14 120.5(4) . . ? C16 C15 Ru1 71.7(2) . . ? C14 C15 Ru1 71.2(2) . . ? C16 C15 H15 119.2 . . ? C14 C15 H15 119.2 . . ? Ru1 C15 H15 119.2 . . ? C15 C16 C17 120.0(4) . . ? C15 C16 Ru1 71.7(2) . . ? C17 C16 Ru1 69.4(2) . . ? C15 C16 H16 119.2 . . ? C17 C16 H16 119.2 . . ? Ru1 C16 H16 119.2 . . ? C12 C17 C16 119.9(4) . . ? C12 C17 Ru1 71.9(2) . . ? C16 C17 Ru1 72.6(2) . . ? C12 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? Ru1 C17 H17 119.7 . . ? C11 N1 C7 118.8(3) . . ? C11 N1 Ru1 120.7(2) . . ? C7 N1 Ru1 120.4(2) . . ? C1 N2 C5 116.1(3) . . ? F1 P1 F3 92.16(17) . . ? F1 P1 F6 89.26(16) . . ? F3 P1 F6 178.15(18) . . ? F1 P1 F2 91.66(17) . . ? F3 P1 F2 90.85(16) . . ? F6 P1 F2 90.30(15) . . ? F1 P1 F5 90.16(16) . . ? F3 P1 F5 89.76(17) . . ? F6 P1 F5 89.04(15) . . ? F2 P1 F5 178.06(17) . . ? F1 P1 F4 178.82(16) . . ? F3 P1 F4 88.80(16) . . ? F6 P1 F4 89.76(14) . . ? F2 P1 F4 89.02(15) . . ? F5 P1 F4 89.15(15) . . ? N1 Ru1 C17 90.58(13) . . ? N1 Ru1 C12 113.49(13) . . ? C17 Ru1 C12 37.55(15) . . ? N1 Ru1 C13 150.50(14) . . ? C17 Ru1 C13 67.90(15) . . ? C12 Ru1 C13 37.80(15) . . ? N1 Ru1 C15 124.44(14) . . ? C17 Ru1 C15 67.71(14) . . ? C12 Ru1 C15 79.86(15) . . ? C13 Ru1 C15 67.15(16) . . ? N1 Ru1 C16 96.25(13) . . ? C17 Ru1 C16 38.02(14) . . ? C12 Ru1 C16 67.69(14) . . ? C13 Ru1 C16 79.37(15) . . ? C15 Ru1 C16 36.66(15) . . ? N1 Ru1 C14 162.15(14) . . ? C17 Ru1 C14 80.46(15) . . ? C12 Ru1 C14 67.72(15) . . ? C13 Ru1 C14 36.93(16) . . ? C15 Ru1 C14 37.76(16) . . ? C16 Ru1 C14 67.25(15) . . ? N1 Ru1 S1 80.82(8) . . ? C17 Ru1 S1 115.05(11) . . ? C12 Ru1 S1 88.79(11) . . ? C13 Ru1 S1 90.07(11) . . ? C15 Ru1 S1 154.70(12) . . ? C16 Ru1 S1 153.07(10) . . ? C14 Ru1 S1 116.94(12) . . ? N1 Ru1 Cl1 84.34(8) . . ? C17 Ru1 Cl1 150.26(11) . . ? C12 Ru1 Cl1 162.12(11) . . ? C13 Ru1 Cl1 124.36(12) . . ? C15 Ru1 Cl1 91.20(10) . . ? C16 Ru1 Cl1 113.36(10) . . ? C14 Ru1 Cl1 95.77(11) . . ? S1 Ru1 Cl1 93.09(3) . . ? C1 S1 C6 100.15(17) . . ? C1 S1 Ru1 115.48(12) . . ? C6 S1 Ru1 95.12(12) . . ? 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 N2 C1 C2 C3 1.9(6) . . . . ? S1 C1 C2 C3 -171.8(3) . . . . ? C1 C2 C3 C4 -1.1(5) . . . . ? C2 C3 C4 C5 0.0(6) . . . . ? C3 C4 C5 N2 0.4(6) . . . . ? S1 C6 C7 N1 34.6(4) . . . . ? S1 C6 C7 C8 -147.6(3) . . . . ? N1 C7 C8 C9 0.9(5) . . . . ? C6 C7 C8 C9 -176.8(3) . . . . ? C7 C8 C9 C10 -0.5(5) . . . . ? C8 C9 C10 C11 -0.2(5) . . . . ? C9 C10 C11 N1 0.6(5) . . . . ? C17 C12 C13 C14 0.0(5) . . . . ? Ru1 C12 C13 C14 -53.7(3) . . . . ? C17 C12 C13 Ru1 53.7(3) . . . . ? C12 C13 C14 C15 -1.3(5) . . . . ? Ru1 C13 C14 C15 -54.3(3) . . . . ? C12 C13 C14 Ru1 53.0(3) . . . . ? C13 C14 C15 C16 0.2(6) . . . . ? Ru1 C14 C15 C16 -54.1(3) . . . . ? C13 C14 C15 Ru1 54.3(3) . . . . ? C14 C15 C16 C17 2.2(6) . . . . ? Ru1 C15 C16 C17 -51.7(3) . . . . ? C14 C15 C16 Ru1 53.9(3) . . . . ? C13 C12 C17 C16 2.3(5) . . . . ? Ru1 C12 C17 C16 56.5(3) . . . . ? C13 C12 C17 Ru1 -54.2(3) . . . . ? C15 C16 C17 C12 -3.4(5) . . . . ? Ru1 C16 C17 C12 -56.2(3) . . . . ? C15 C16 C17 Ru1 52.8(3) . . . . ? C10 C11 N1 C7 -0.2(5) . . . . ? C10 C11 N1 Ru1 -178.0(3) . . . . ? C8 C7 N1 C11 -0.6(5) . . . . ? C6 C7 N1 C11 177.3(3) . . . . ? C8 C7 N1 Ru1 177.3(3) . . . . ? C6 C7 N1 Ru1 -4.9(4) . . . . ? C2 C1 N2 C5 -1.5(5) . . . . ? S1 C1 N2 C5 172.3(3) . . . . ? C4 C5 N2 C1 0.3(5) . . . . ? C11 N1 Ru1 C17 -85.4(3) . . . . ? C7 N1 Ru1 C17 96.7(3) . . . . ? C11 N1 Ru1 C12 -116.1(3) . . . . ? C7 N1 Ru1 C12 66.1(3) . . . . ? C11 N1 Ru1 C13 -127.2(3) . . . . ? C7 N1 Ru1 C13 55.0(4) . . . . ? C11 N1 Ru1 C15 -22.4(3) . . . . ? C7 N1 Ru1 C15 159.8(2) . . . . ? C11 N1 Ru1 C16 -47.8(3) . . . . ? C7 N1 Ru1 C16 134.4(3) . . . . ? C11 N1 Ru1 C14 -26.1(6) . . . . ? C7 N1 Ru1 C14 156.1(4) . . . . ? C11 N1 Ru1 S1 159.3(3) . . . . ? C7 N1 Ru1 S1 -18.6(2) . . . . ? C11 N1 Ru1 Cl1 65.2(3) . . . . ? C7 N1 Ru1 Cl1 -112.6(3) . . . . ? C12 C17 Ru1 N1 -129.9(2) . . . . ? C16 C17 Ru1 N1 99.4(2) . . . . ? C16 C17 Ru1 C12 -130.7(3) . . . . ? C12 C17 Ru1 C13 29.4(2) . . . . ? C16 C17 Ru1 C13 -101.3(3) . . . . ? C12 C17 Ru1 C15 102.8(3) . . . . ? C16 C17 Ru1 C15 -28.0(2) . . . . ? C12 C17 Ru1 C16 130.7(3) . . . . ? C12 C17 Ru1 C14 65.7(2) . . . . ? C16 C17 Ru1 C14 -65.1(2) . . . . ? C12 C17 Ru1 S1 -49.7(2) . . . . ? C16 C17 Ru1 S1 179.56(19) . . . . ? C12 C17 Ru1 Cl1 150.6(2) . . . . ? C16 C17 Ru1 Cl1 19.9(4) . . . . ? C17 C12 Ru1 N1 56.8(2) . . . . ? C13 C12 Ru1 N1 -171.1(2) . . . . ? C13 C12 Ru1 C17 132.1(3) . . . . ? C17 C12 Ru1 C13 -132.1(3) . . . . ? C17 C12 Ru1 C15 -66.5(2) . . . . ? C13 C12 Ru1 C15 65.6(2) . . . . ? C17 C12 Ru1 C16 -30.3(2) . . . . ? C13 C12 Ru1 C16 101.8(3) . . . . ? C17 C12 Ru1 C14 -103.8(3) . . . . ? C13 C12 Ru1 C14 28.2(2) . . . . ? C17 C12 Ru1 S1 136.3(2) . . . . ? C13 C12 Ru1 S1 -91.7(2) . . . . ? C17 C12 Ru1 Cl1 -127.4(3) . . . . ? C13 C12 Ru1 Cl1 4.6(5) . . . . ? C14 C13 Ru1 N1 150.0(3) . . . . ? C12 C13 Ru1 N1 16.7(4) . . . . ? C14 C13 Ru1 C17 104.0(3) . . . . ? C12 C13 Ru1 C17 -29.2(2) . . . . ? C14 C13 Ru1 C12 133.3(4) . . . . ? C14 C13 Ru1 C15 29.9(2) . . . . ? C12 C13 Ru1 C15 -103.4(3) . . . . ? C14 C13 Ru1 C16 66.1(2) . . . . ? C12 C13 Ru1 C16 -67.2(2) . . . . ? C12 C13 Ru1 C14 -133.3(4) . . . . ? C14 C13 Ru1 S1 -138.8(2) . . . . ? C12 C13 Ru1 S1 87.9(2) . . . . ? C14 C13 Ru1 Cl1 -45.0(3) . . . . ? C12 C13 Ru1 Cl1 -178.28(18) . . . . ? C16 C15 Ru1 N1 -45.5(3) . . . . ? C14 C15 Ru1 N1 -178.2(2) . . . . ? C16 C15 Ru1 C17 28.9(2) . . . . ? C14 C15 Ru1 C17 -103.7(3) . . . . ? C16 C15 Ru1 C12 66.1(2) . . . . ? C14 C15 Ru1 C12 -66.5(2) . . . . ? C16 C15 Ru1 C13 103.3(3) . . . . ? C14 C15 Ru1 C13 -29.3(2) . . . . ? C14 C15 Ru1 C16 -132.6(4) . . . . ? C16 C15 Ru1 C14 132.6(4) . . . . ? C16 C15 Ru1 S1 130.7(2) . . . . ? C14 C15 Ru1 S1 -1.9(4) . . . . ? C16 C15 Ru1 Cl1 -129.5(2) . . . . ? C14 C15 Ru1 Cl1 97.9(2) . . . . ? C15 C16 Ru1 N1 143.7(2) . . . . ? C17 C16 Ru1 N1 -82.9(2) . . . . ? C15 C16 Ru1 C17 -133.4(3) . . . . ? C15 C16 Ru1 C12 -103.5(3) . . . . ? C17 C16 Ru1 C12 30.0(2) . . . . ? C15 C16 Ru1 C13 -65.8(3) . . . . ? C17 C16 Ru1 C13 67.6(2) . . . . ? C17 C16 Ru1 C15 133.4(3) . . . . ? C15 C16 Ru1 C14 -29.3(2) . . . . ? C17 C16 Ru1 C14 104.2(3) . . . . ? C15 C16 Ru1 S1 -134.3(2) . . . . ? C17 C16 Ru1 S1 -0.9(4) . . . . ? C15 C16 Ru1 Cl1 57.2(2) . . . . ? C17 C16 Ru1 Cl1 -169.42(19) . . . . ? C13 C14 Ru1 N1 -126.5(4) . . . . ? C15 C14 Ru1 N1 5.0(6) . . . . ? C13 C14 Ru1 C17 -65.7(2) . . . . ? C15 C14 Ru1 C17 65.7(2) . . . . ? C13 C14 Ru1 C12 -28.8(2) . . . . ? C15 C14 Ru1 C12 102.6(3) . . . . ? C15 C14 Ru1 C13 131.4(3) . . . . ? C13 C14 Ru1 C15 -131.4(3) . . . . ? C13 C14 Ru1 C16 -103.0(3) . . . . ? C15 C14 Ru1 C16 28.5(2) . . . . ? C13 C14 Ru1 S1 47.6(3) . . . . ? C15 C14 Ru1 S1 179.08(19) . . . . ? C13 C14 Ru1 Cl1 144.1(2) . . . . ? C15 C14 Ru1 Cl1 -84.5(2) . . . . ? N2 C1 S1 C6 3.6(3) . . . . ? C2 C1 S1 C6 178.0(3) . . . . ? N2 C1 S1 Ru1 104.3(3) . . . . ? C2 C1 S1 Ru1 -81.3(3) . . . . ? C7 C6 S1 C1 75.9(3) . . . . ? C7 C6 S1 Ru1 -41.2(3) . . . . ? N1 Ru1 S1 C1 -74.81(15) . . . . ? C17 Ru1 S1 C1 -161.13(17) . . . . ? C12 Ru1 S1 C1 171.15(17) . . . . ? C13 Ru1 S1 C1 133.37(17) . . . . ? C15 Ru1 S1 C1 108.3(3) . . . . ? C16 Ru1 S1 C1 -160.5(3) . . . . ? C14 Ru1 S1 C1 107.01(18) . . . . ? Cl1 Ru1 S1 C1 8.95(13) . . . . ? N1 Ru1 S1 C6 29.00(14) . . . . ? C17 Ru1 S1 C6 -57.32(17) . . . . ? C12 Ru1 S1 C6 -85.04(16) . . . . ? C13 Ru1 S1 C6 -122.82(17) . . . . ? C15 Ru1 S1 C6 -147.9(3) . . . . ? C16 Ru1 S1 C6 -56.7(3) . . . . ? C14 Ru1 S1 C6 -149.17(17) . . . . ? Cl1 Ru1 S1 C6 112.76(12) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.686 _refine_diff_density_min -0.468 _refine_diff_density_rms 0.096 data_om6m _database_code_depnum_ccdc_archive 'CCDC 861154' #TrackingRef 'py-1C-Se-Ph Ru.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H17 Cl N Ru Se, F6 P' _chemical_formula_sum 'C18 H17 Cl F6 N P Ru Se' _chemical_formula_weight 607.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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' _symmetry_space_group_name_Hall '-P 2ybc' 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 11.3841(10) _cell_length_b 13.2838(12) _cell_length_c 13.5948(13) _cell_angle_alpha 90.00 _cell_angle_beta 101.647(2) _cell_angle_gamma 90.00 _cell_volume 2013.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 7568 _cell_measurement_theta_min 2.38 _cell_measurement_theta_max 28.21 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas 2.005 _exptl_crystal_density_diffrn 2.005 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1184.0 _exptl_absorpt_coefficient_mu 2.858 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.426 _exptl_absorpt_correction_T_max 0.601 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 18587 _diffrn_reflns_av_R_equivalents 0.0390 _diffrn_reflns_av_sigmaI/netI 0.0301 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3554 _reflns_number_gt 3462 _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^)+(0.0177P)^2^+9.2542P] 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 3554 _refine_ls_number_parameters 262 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0512 _refine_ls_R_factor_gt 0.0495 _refine_ls_wR_factor_ref 0.0979 _refine_ls_wR_factor_gt 0.0971 _refine_ls_goodness_of_fit_ref 1.249 _refine_ls_restrained_S_all 1.249 _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 0.9472(5) 0.6546(4) 0.1275(4) 0.0317(13) Uani 1 1 d . . . C2 C 0.9467(6) 0.7179(5) 0.0465(5) 0.0443(16) Uani 1 1 d . . . H2 H 0.8922 0.7707 0.0331 0.053 Uiso 1 1 calc R . . C3 C 1.0287(7) 0.7010(6) -0.0142(5) 0.056(2) Uani 1 1 d . . . H3 H 1.0300 0.7434 -0.0685 0.068 Uiso 1 1 calc R . . C4 C 1.1085(6) 0.6220(6) 0.0051(5) 0.0506(18) Uani 1 1 d . . . H4 H 1.1633 0.6111 -0.0361 0.061 Uiso 1 1 calc R . . C5 C 1.1070(6) 0.5597(5) 0.0849(5) 0.0464(17) Uani 1 1 d . . . H5 H 1.1608 0.5063 0.0973 0.056 Uiso 1 1 calc R . . C6 C 1.0267(5) 0.5749(5) 0.1474(5) 0.0388(14) Uani 1 1 d . . . H6 H 1.0261 0.5324 0.2017 0.047 Uiso 1 1 calc R . . C7 C 0.8729(6) 0.5825(5) 0.3146(4) 0.0382(14) Uani 1 1 d . . . H7A H 0.9583 0.5707 0.3359 0.046 Uiso 1 1 calc R . . H7B H 0.8413 0.5999 0.3735 0.046 Uiso 1 1 calc R . . C8 C 0.8137(5) 0.4894(4) 0.2688(4) 0.0300(12) Uani 1 1 d . . . C9 C 0.8619(6) 0.3961(5) 0.2940(5) 0.0430(16) Uani 1 1 d . . . H9 H 0.9348 0.3902 0.3392 0.052 Uiso 1 1 calc R . . C10 C 0.8025(6) 0.3116(5) 0.2526(5) 0.0475(17) Uani 1 1 d . . . H10 H 0.8346 0.2480 0.2692 0.057 Uiso 1 1 calc R . . C11 C 0.6953(6) 0.3219(5) 0.1865(5) 0.0419(15) Uani 1 1 d . . . H11 H 0.6534 0.2655 0.1578 0.050 Uiso 1 1 calc R . . C12 C 0.6506(5) 0.4167(4) 0.1634(4) 0.0332(13) Uani 1 1 d . . . H12 H 0.5777 0.4236 0.1184 0.040 Uiso 1 1 calc R . . C13 C 0.5898(7) 0.7218(7) 0.2939(6) 0.059(2) Uani 1 1 d . . . H13 H 0.6531 0.7336 0.3532 0.070 Uiso 1 1 calc R . . C14 C 0.5763(8) 0.7885(6) 0.2138(9) 0.070(3) Uani 1 1 d . . . H14 H 0.6307 0.8462 0.2176 0.084 Uiso 1 1 calc R . . C15 C 0.5030(9) 0.7647(8) 0.1235(8) 0.076(3) Uani 1 1 d . . . H15 H 0.5042 0.8056 0.0636 0.092 Uiso 1 1 calc R . . C16 C 0.4412(6) 0.6704(8) 0.1150(6) 0.070(3) Uani 1 1 d . . . H16 H 0.4006 0.6464 0.0486 0.084 Uiso 1 1 calc R . . C17 C 0.4555(6) 0.6067(6) 0.1952(7) 0.055(2) Uani 1 1 d . . . H17 H 0.4252 0.5376 0.1856 0.066 Uiso 1 1 calc R . . C18 C 0.5309(6) 0.6327(6) 0.2839(6) 0.054(2) Uani 1 1 d . . . H18 H 0.5529 0.5815 0.3363 0.065 Uiso 1 1 calc R . . Cl1 Cl 0.65622(13) 0.60299(12) -0.00098(11) 0.0380(4) Uani 1 1 d . . . F1 F 0.7056(6) 0.5934(5) 0.5140(5) 0.111(2) Uani 1 1 d . . . F2 F 0.7957(7) 0.5470(6) 0.6641(5) 0.146(3) Uani 1 1 d . . . F3 F 0.6233(6) 0.4790(8) 0.5929(6) 0.173(4) Uani 1 1 d . . . F4 F 0.7951(7) 0.3899(4) 0.6195(6) 0.132(3) Uani 1 1 d . . . F5 F 0.6985(6) 0.4386(6) 0.4623(5) 0.139(3) Uani 1 1 d . . . F6 F 0.8698(5) 0.5010(6) 0.5338(5) 0.115(2) Uani 1 1 d . . . N1 N 0.7081(4) 0.4999(3) 0.2033(3) 0.0271(10) Uani 1 1 d . . . P1 P 0.74513(17) 0.48873(15) 0.56522(14) 0.0482(5) Uani 1 1 d . . . Ru1 Ru 0.63278(4) 0.64272(3) 0.16586(3) 0.02718(14) Uani 1 1 d . . . Se1 Se 0.84619(5) 0.69445(4) 0.21929(4) 0.03207(16) 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 C1 0.024(3) 0.035(3) 0.035(3) -0.006(3) 0.003(2) -0.007(2) C2 0.041(4) 0.049(4) 0.042(4) 0.008(3) 0.008(3) 0.005(3) C3 0.050(4) 0.078(6) 0.043(4) 0.009(4) 0.014(3) -0.008(4) C4 0.039(4) 0.066(5) 0.051(4) -0.005(4) 0.018(3) -0.002(4) C5 0.034(3) 0.047(4) 0.058(4) -0.009(3) 0.006(3) 0.002(3) C6 0.034(3) 0.038(4) 0.046(4) 0.001(3) 0.012(3) 0.000(3) C7 0.038(3) 0.044(4) 0.031(3) 0.002(3) 0.003(3) -0.003(3) C8 0.033(3) 0.030(3) 0.029(3) 0.006(2) 0.011(2) 0.001(2) C9 0.038(4) 0.044(4) 0.044(4) 0.007(3) 0.001(3) 0.004(3) C10 0.051(4) 0.037(4) 0.058(4) 0.015(3) 0.019(4) 0.011(3) C11 0.044(4) 0.031(3) 0.055(4) -0.001(3) 0.019(3) -0.007(3) C12 0.028(3) 0.034(3) 0.039(3) 0.000(3) 0.010(3) -0.002(3) C13 0.043(4) 0.080(6) 0.053(5) -0.031(4) 0.011(4) 0.013(4) C14 0.063(5) 0.033(4) 0.128(9) -0.017(5) 0.051(6) 0.004(4) C15 0.074(6) 0.090(7) 0.081(6) 0.046(6) 0.052(5) 0.057(6) C16 0.029(4) 0.123(8) 0.055(5) -0.023(5) 0.001(3) 0.041(5) C17 0.031(4) 0.052(4) 0.089(6) -0.012(4) 0.028(4) -0.001(3) C18 0.047(4) 0.072(5) 0.052(4) 0.012(4) 0.031(4) 0.018(4) Cl1 0.0365(8) 0.0491(9) 0.0282(7) -0.0006(6) 0.0058(6) 0.0028(7) F1 0.115(5) 0.097(4) 0.114(5) 0.044(4) 0.003(4) 0.036(4) F2 0.199(8) 0.134(6) 0.076(4) -0.037(4) -0.040(4) 0.063(6) F3 0.089(5) 0.281(11) 0.171(7) 0.063(7) 0.081(5) -0.017(6) F4 0.177(7) 0.065(4) 0.159(6) 0.047(4) 0.047(5) 0.020(4) F5 0.125(6) 0.178(7) 0.104(5) -0.075(5) 0.004(4) -0.021(5) F6 0.054(3) 0.166(6) 0.124(5) 0.046(5) 0.018(3) 0.006(4) N1 0.026(2) 0.028(2) 0.029(2) 0.000(2) 0.007(2) 0.000(2) P1 0.0498(11) 0.0512(11) 0.0448(10) 0.0047(9) 0.0121(8) -0.0025(9) Ru1 0.0245(2) 0.0293(3) 0.0286(2) 0.00021(19) 0.00747(18) 0.00304(19) Se1 0.0299(3) 0.0315(3) 0.0350(3) -0.0047(3) 0.0070(2) -0.0032(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.384(8) . ? C1 C2 1.385(8) . ? C1 Se1 1.933(6) . ? C2 C3 1.383(9) . ? C2 H2 0.9300 . ? C3 C4 1.379(10) . ? C3 H3 0.9300 . ? C4 C5 1.367(10) . ? C4 H4 0.9300 . ? C5 C6 1.384(9) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 C8 1.484(8) . ? C7 Se1 1.955(6) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 N1 1.352(7) . ? C8 C9 1.370(8) . ? C9 C10 1.372(9) . ? C9 H9 0.9300 . ? C10 C11 1.368(9) . ? C10 H10 0.9300 . ? C11 C12 1.371(8) . ? C11 H11 0.9300 . ? C12 N1 1.342(7) . ? C12 H12 0.9300 . ? C13 C18 1.353(11) . ? C13 C14 1.388(12) . ? C13 Ru1 2.171(7) . ? C13 H13 0.9800 . ? C14 C15 1.375(13) . ? C14 Ru1 2.181(7) . ? C14 H14 0.9800 . ? C15 C16 1.431(13) . ? C15 Ru1 2.190(7) . ? C15 H15 0.9800 . ? C16 C17 1.364(12) . ? C16 Ru1 2.182(7) . ? C16 H16 0.9800 . ? C17 C18 1.376(11) . ? C17 Ru1 2.188(6) . ? C17 H17 0.9800 . ? C18 Ru1 2.165(6) . ? C18 H18 0.9800 . ? Cl1 Ru1 2.3955(15) . ? F1 P1 1.579(6) . ? F2 P1 1.558(6) . ? F3 P1 1.514(6) . ? F4 P1 1.556(6) . ? F5 P1 1.544(6) . ? F6 P1 1.572(6) . ? N1 Ru1 2.101(5) . ? Ru1 Se1 2.4879(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 C6 C1 C2 121.1(6) . . ? C6 C1 Se1 122.3(5) . . ? C2 C1 Se1 116.1(5) . . ? C3 C2 C1 118.8(6) . . ? C3 C2 H2 120.6 . . ? C1 C2 H2 120.6 . . ? C4 C3 C2 120.5(7) . . ? C4 C3 H3 119.7 . . ? C2 C3 H3 119.7 . . ? C5 C4 C3 119.9(7) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 121.0(7) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C5 C6 C1 118.6(6) . . ? C5 C6 H6 120.7 . . ? C1 C6 H6 120.7 . . ? C8 C7 Se1 111.0(4) . . ? C8 C7 H7A 109.4 . . ? Se1 C7 H7A 109.4 . . ? C8 C7 H7B 109.4 . . ? Se1 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? N1 C8 C9 121.1(6) . . ? N1 C8 C7 117.3(5) . . ? C9 C8 C7 121.6(5) . . ? C8 C9 C10 119.8(6) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? C11 C10 C9 119.2(6) . . ? C11 C10 H10 120.4 . . ? C9 C10 H10 120.4 . . ? C10 C11 C12 118.9(6) . . ? C10 C11 H11 120.6 . . ? C12 C11 H11 120.6 . . ? N1 C12 C11 122.4(6) . . ? N1 C12 H12 118.8 . . ? C11 C12 H12 118.8 . . ? C18 C13 C14 120.4(8) . . ? C18 C13 Ru1 71.6(4) . . ? C14 C13 Ru1 71.8(4) . . ? C18 C13 H13 119.3 . . ? C14 C13 H13 119.3 . . ? Ru1 C13 H13 119.3 . . ? C15 C14 C13 120.3(8) . . ? C15 C14 Ru1 72.0(5) . . ? C13 C14 Ru1 71.0(4) . . ? C15 C14 H14 119.3 . . ? C13 C14 H14 119.3 . . ? Ru1 C14 H14 119.3 . . ? C14 C15 C16 118.2(8) . . ? C14 C15 Ru1 71.3(4) . . ? C16 C15 Ru1 70.6(4) . . ? C14 C15 H15 120.5 . . ? C16 C15 H15 120.5 . . ? Ru1 C15 H15 120.5 . . ? C17 C16 C15 120.1(8) . . ? C17 C16 Ru1 72.0(4) . . ? C15 C16 Ru1 71.2(4) . . ? C17 C16 H16 119.5 . . ? C15 C16 H16 119.5 . . ? Ru1 C16 H16 119.5 . . ? C16 C17 C18 119.8(8) . . ? C16 C17 Ru1 71.6(4) . . ? C18 C17 Ru1 70.7(4) . . ? C16 C17 H17 119.5 . . ? C18 C17 H17 119.5 . . ? Ru1 C17 H17 119.5 . . ? C13 C18 C17 121.1(8) . . ? C13 C18 Ru1 72.1(4) . . ? C17 C18 Ru1 72.5(4) . . ? C13 C18 H18 119.0 . . ? C17 C18 H18 119.0 . . ? Ru1 C18 H18 119.0 . . ? C12 N1 C8 118.5(5) . . ? C12 N1 Ru1 120.2(4) . . ? C8 N1 Ru1 121.2(4) . . ? F3 P1 F5 91.4(5) . . ? F3 P1 F4 94.3(5) . . ? F5 P1 F4 95.2(4) . . ? F3 P1 F2 91.4(5) . . ? F5 P1 F2 175.1(5) . . ? F4 P1 F2 88.5(4) . . ? F3 P1 F6 178.3(4) . . ? F5 P1 F6 87.8(4) . . ? F4 P1 F6 87.3(4) . . ? F2 P1 F6 89.2(4) . . ? F3 P1 F1 89.5(4) . . ? F5 P1 F1 88.0(4) . . ? F4 P1 F1 174.9(4) . . ? F2 P1 F1 88.0(4) . . ? F6 P1 F1 88.9(4) . . ? N1 Ru1 C18 91.1(2) . . ? N1 Ru1 C13 112.9(3) . . ? C18 Ru1 C13 36.4(3) . . ? N1 Ru1 C14 149.3(3) . . ? C18 Ru1 C14 66.4(3) . . ? C13 Ru1 C14 37.2(3) . . ? N1 Ru1 C16 124.2(3) . . ? C18 Ru1 C16 66.1(3) . . ? C13 Ru1 C16 78.5(3) . . ? C14 Ru1 C16 67.0(3) . . ? N1 Ru1 C17 96.0(2) . . ? C18 Ru1 C17 36.8(3) . . ? C13 Ru1 C17 66.1(3) . . ? C14 Ru1 C17 78.5(3) . . ? C16 Ru1 C17 36.4(3) . . ? N1 Ru1 C15 162.2(3) . . ? C18 Ru1 C15 78.9(3) . . ? C13 Ru1 C15 66.7(3) . . ? C14 Ru1 C15 36.7(4) . . ? C16 Ru1 C15 38.2(4) . . ? C17 Ru1 C15 67.2(3) . . ? N1 Ru1 Cl1 84.97(13) . . ? C18 Ru1 Cl1 150.1(2) . . ? C13 Ru1 Cl1 162.1(3) . . ? C14 Ru1 Cl1 125.1(3) . . ? C16 Ru1 Cl1 91.8(2) . . ? C17 Ru1 Cl1 114.0(2) . . ? C15 Ru1 Cl1 96.4(3) . . ? N1 Ru1 Se1 81.49(12) . . ? C18 Ru1 Se1 116.0(2) . . ? C13 Ru1 Se1 89.8(2) . . ? C14 Ru1 Se1 89.8(2) . . ? C16 Ru1 Se1 154.3(3) . . ? C17 Ru1 Se1 152.8(2) . . ? C15 Ru1 Se1 116.1(3) . . ? Cl1 Ru1 Se1 92.78(4) . . ? C1 Se1 C7 100.7(3) . . ? C1 Se1 Ru1 114.13(16) . . ? C7 Se1 Ru1 89.73(18) . . ? 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 C6 C1 C2 C3 -0.9(10) . . . . ? Se1 C1 C2 C3 171.4(5) . . . . ? C1 C2 C3 C4 0.7(11) . . . . ? C2 C3 C4 C5 -0.1(11) . . . . ? C3 C4 C5 C6 -0.3(11) . . . . ? C4 C5 C6 C1 0.1(10) . . . . ? C2 C1 C6 C5 0.5(9) . . . . ? Se1 C1 C6 C5 -171.4(5) . . . . ? Se1 C7 C8 N1 -35.1(6) . . . . ? Se1 C7 C8 C9 146.9(5) . . . . ? N1 C8 C9 C10 -0.1(9) . . . . ? C7 C8 C9 C10 177.8(6) . . . . ? C8 C9 C10 C11 -0.1(10) . . . . ? C9 C10 C11 C12 0.2(10) . . . . ? C10 C11 C12 N1 -0.1(9) . . . . ? C18 C13 C14 C15 0.0(11) . . . . ? Ru1 C13 C14 C15 54.6(7) . . . . ? C18 C13 C14 Ru1 -54.6(6) . . . . ? C13 C14 C15 C16 0.4(11) . . . . ? Ru1 C14 C15 C16 54.6(6) . . . . ? C13 C14 C15 Ru1 -54.1(6) . . . . ? C14 C15 C16 C17 0.1(10) . . . . ? Ru1 C15 C16 C17 55.0(6) . . . . ? C14 C15 C16 Ru1 -54.9(6) . . . . ? C15 C16 C17 C18 -1.0(10) . . . . ? Ru1 C16 C17 C18 53.6(6) . . . . ? C15 C16 C17 Ru1 -54.6(6) . . . . ? C14 C13 C18 C17 -0.9(10) . . . . ? Ru1 C13 C18 C17 -55.6(6) . . . . ? C14 C13 C18 Ru1 54.7(6) . . . . ? C16 C17 C18 C13 1.4(10) . . . . ? Ru1 C17 C18 C13 55.4(6) . . . . ? C16 C17 C18 Ru1 -54.0(6) . . . . ? C11 C12 N1 C8 -0.2(8) . . . . ? C11 C12 N1 Ru1 -179.1(5) . . . . ? C9 C8 N1 C12 0.2(8) . . . . ? C7 C8 N1 C12 -177.7(5) . . . . ? C9 C8 N1 Ru1 179.2(4) . . . . ? C7 C8 N1 Ru1 1.2(7) . . . . ? C12 N1 Ru1 C18 86.6(5) . . . . ? C8 N1 Ru1 C18 -92.3(5) . . . . ? C12 N1 Ru1 C13 116.5(5) . . . . ? C8 N1 Ru1 C13 -62.4(5) . . . . ? C12 N1 Ru1 C14 127.7(6) . . . . ? C8 N1 Ru1 C14 -51.2(7) . . . . ? C12 N1 Ru1 C16 25.1(5) . . . . ? C8 N1 Ru1 C16 -153.8(4) . . . . ? C12 N1 Ru1 C17 50.0(5) . . . . ? C8 N1 Ru1 C17 -128.9(5) . . . . ? C12 N1 Ru1 C15 31.6(11) . . . . ? C8 N1 Ru1 C15 -147.2(9) . . . . ? C12 N1 Ru1 Cl1 -63.7(4) . . . . ? C8 N1 Ru1 Cl1 117.4(4) . . . . ? C12 N1 Ru1 Se1 -157.3(4) . . . . ? C8 N1 Ru1 Se1 23.8(4) . . . . ? C13 C18 Ru1 N1 129.2(5) . . . . ? C17 C18 Ru1 N1 -98.6(5) . . . . ? C17 C18 Ru1 C13 132.2(7) . . . . ? C13 C18 Ru1 C14 -29.3(5) . . . . ? C17 C18 Ru1 C14 102.9(6) . . . . ? C13 C18 Ru1 C16 -103.5(6) . . . . ? C17 C18 Ru1 C16 28.7(5) . . . . ? C13 C18 Ru1 C17 -132.2(7) . . . . ? C13 C18 Ru1 C15 -65.6(6) . . . . ? C17 C18 Ru1 C15 66.6(6) . . . . ? C13 C18 Ru1 Cl1 -149.1(4) . . . . ? C17 C18 Ru1 Cl1 -16.9(7) . . . . ? C13 C18 Ru1 Se1 48.2(5) . . . . ? C17 C18 Ru1 Se1 -179.7(4) . . . . ? C18 C13 Ru1 N1 -57.3(5) . . . . ? C14 C13 Ru1 N1 170.6(5) . . . . ? C14 C13 Ru1 C18 -132.1(7) . . . . ? C18 C13 Ru1 C14 132.1(7) . . . . ? C18 C13 Ru1 C16 65.1(5) . . . . ? C14 C13 Ru1 C16 -67.0(6) . . . . ? C18 C13 Ru1 C17 29.1(5) . . . . ? C14 C13 Ru1 C17 -103.0(6) . . . . ? C18 C13 Ru1 C15 103.4(6) . . . . ? C14 C13 Ru1 C15 -28.7(5) . . . . ? C18 C13 Ru1 Cl1 123.5(7) . . . . ? C14 C13 Ru1 Cl1 -8.6(10) . . . . ? C18 C13 Ru1 Se1 -138.0(5) . . . . ? C14 C13 Ru1 Se1 89.9(5) . . . . ? C15 C14 Ru1 N1 -149.4(6) . . . . ? C13 C14 Ru1 N1 -17.1(8) . . . . ? C15 C14 Ru1 C18 -103.6(6) . . . . ? C13 C14 Ru1 C18 28.7(5) . . . . ? C15 C14 Ru1 C13 -132.3(8) . . . . ? C15 C14 Ru1 C16 -30.7(5) . . . . ? C13 C14 Ru1 C16 101.6(5) . . . . ? C15 C14 Ru1 C17 -67.0(5) . . . . ? C13 C14 Ru1 C17 65.3(5) . . . . ? C13 C14 Ru1 C15 132.3(8) . . . . ? C15 C14 Ru1 Cl1 44.5(6) . . . . ? C13 C14 Ru1 Cl1 176.8(4) . . . . ? C15 C14 Ru1 Se1 137.7(5) . . . . ? C13 C14 Ru1 Se1 -90.0(5) . . . . ? C17 C16 Ru1 N1 44.9(6) . . . . ? C15 C16 Ru1 N1 176.8(4) . . . . ? C17 C16 Ru1 C18 -29.0(5) . . . . ? C15 C16 Ru1 C18 102.8(6) . . . . ? C17 C16 Ru1 C13 -65.1(5) . . . . ? C15 C16 Ru1 C13 66.8(5) . . . . ? C17 C16 Ru1 C14 -102.3(6) . . . . ? C15 C16 Ru1 C14 29.6(5) . . . . ? C15 C16 Ru1 C17 131.9(7) . . . . ? C17 C16 Ru1 C15 -131.9(7) . . . . ? C17 C16 Ru1 Cl1 130.1(5) . . . . ? C15 C16 Ru1 Cl1 -98.1(5) . . . . ? C17 C16 Ru1 Se1 -129.6(6) . . . . ? C15 C16 Ru1 Se1 2.2(9) . . . . ? C16 C17 Ru1 N1 -144.0(5) . . . . ? C18 C17 Ru1 N1 83.7(5) . . . . ? C16 C17 Ru1 C18 132.3(7) . . . . ? C16 C17 Ru1 C13 103.5(6) . . . . ? C18 C17 Ru1 C13 -28.7(5) . . . . ? C16 C17 Ru1 C14 66.6(6) . . . . ? C18 C17 Ru1 C14 -65.7(5) . . . . ? C18 C17 Ru1 C16 -132.3(7) . . . . ? C16 C17 Ru1 C15 30.0(5) . . . . ? C18 C17 Ru1 C15 -102.3(6) . . . . ? C16 C17 Ru1 Cl1 -56.9(5) . . . . ? C18 C17 Ru1 Cl1 170.9(4) . . . . ? C16 C17 Ru1 Se1 132.9(5) . . . . ? C18 C17 Ru1 Se1 0.6(8) . . . . ? C14 C15 Ru1 N1 121.7(10) . . . . ? C16 C15 Ru1 N1 -8.8(13) . . . . ? C14 C15 Ru1 C18 65.2(5) . . . . ? C16 C15 Ru1 C18 -65.3(5) . . . . ? C14 C15 Ru1 C13 29.1(5) . . . . ? C16 C15 Ru1 C13 -101.3(5) . . . . ? C16 C15 Ru1 C14 -130.5(7) . . . . ? C14 C15 Ru1 C16 130.5(7) . . . . ? C14 C15 Ru1 C17 101.8(6) . . . . ? C16 C15 Ru1 C17 -28.6(5) . . . . ? C14 C15 Ru1 Cl1 -144.8(5) . . . . ? C16 C15 Ru1 Cl1 84.8(5) . . . . ? C14 C15 Ru1 Se1 -48.5(5) . . . . ? C16 C15 Ru1 Se1 -178.9(4) . . . . ? C6 C1 Se1 C7 -9.6(5) . . . . ? C2 C1 Se1 C7 178.2(5) . . . . ? C6 C1 Se1 Ru1 -104.2(5) . . . . ? C2 C1 Se1 Ru1 83.6(5) . . . . ? C8 C7 Se1 C1 -71.7(5) . . . . ? C8 C7 Se1 Ru1 42.8(4) . . . . ? N1 Ru1 Se1 C1 70.8(2) . . . . ? C18 Ru1 Se1 C1 157.8(3) . . . . ? C13 Ru1 Se1 C1 -176.0(3) . . . . ? C14 Ru1 Se1 C1 -138.8(4) . . . . ? C16 Ru1 Se1 C1 -113.8(5) . . . . ? C17 Ru1 Se1 C1 157.4(5) . . . . ? C15 Ru1 Se1 C1 -112.3(3) . . . . ? Cl1 Ru1 Se1 C1 -13.7(2) . . . . ? N1 Ru1 Se1 C7 -30.9(2) . . . . ? C18 Ru1 Se1 C7 56.1(3) . . . . ? C13 Ru1 Se1 C7 82.3(3) . . . . ? C14 Ru1 Se1 C7 119.5(4) . . . . ? C16 Ru1 Se1 C7 144.6(5) . . . . ? C17 Ru1 Se1 C7 55.7(5) . . . . ? C15 Ru1 Se1 C7 146.1(3) . . . . ? Cl1 Ru1 Se1 C7 -115.38(19) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.703 _refine_diff_density_min -0.697 _refine_diff_density_rms 0.104 data_om32m _database_code_depnum_ccdc_archive 'CCDC 918663' #TrackingRef 'complex 4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H18 N2 Ru S, 2(F6 P)' _chemical_formula_sum 'C18 H18 F12 N2 P2 Ru S' _chemical_formula_weight 685.42 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' _symmetry_space_group_name_Hall '-P 2ybc' 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 17.008(3) _cell_length_b 9.1768(14) _cell_length_c 15.464(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.076(3) _cell_angle_gamma 90.00 _cell_volume 2395.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 25.00 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas 1.901 _exptl_crystal_density_diffrn 1.901 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1352.0 _exptl_absorpt_coefficient_mu 0.980 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.770 _exptl_absorpt_correction_T_max 0.840 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22069 _diffrn_reflns_av_R_equivalents 0.0387 _diffrn_reflns_av_sigmaI/netI 0.0275 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.41 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4220 _reflns_number_gt 3904 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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. ; _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^)+(0.0732P)^2^+8.5253P] 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 4220 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0618 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1478 _refine_ls_wR_factor_gt 0.1446 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _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 C1 C 0.1035(3) 0.0358(7) 0.0456(4) 0.0545(15) Uani 1 1 d . . . H1A H 0.0854 -0.0107 -0.0096 0.065 Uiso 1 1 calc R . . H1B H 0.0615 0.0270 0.0825 0.065 Uiso 1 1 calc R . . C2 C 0.1176(3) 0.1937(7) 0.0298(4) 0.0477(13) Uani 1 1 d . . . C3 C 0.0704(4) 0.2720(9) -0.0330(4) 0.0615(18) Uani 1 1 d . . . H3 H 0.0309 0.2251 -0.0696 0.074 Uiso 1 1 calc R . . C4 C 0.0821(4) 0.4190(9) -0.0409(4) 0.068(2) Uani 1 1 d . . . H4 H 0.0497 0.4738 -0.0815 0.081 Uiso 1 1 calc R . . C5 C 0.1424(5) 0.4828(8) 0.0121(5) 0.0698(19) Uani 1 1 d . . . H5 H 0.1520 0.5820 0.0070 0.084 Uiso 1 1 calc R . . C6 C 0.1892(4) 0.4014(7) 0.0731(4) 0.0574(16) Uani 1 1 d . . . H6 H 0.2303 0.4465 0.1086 0.069 Uiso 1 1 calc R . . C7 C 0.2517(4) -0.0748(8) 0.0098(5) 0.0650(18) Uani 1 1 d . . . H7A H 0.2735 -0.1726 0.0104 0.078 Uiso 1 1 calc R . . H7B H 0.2192 -0.0613 -0.0457 0.078 Uiso 1 1 calc R . . C8 C 0.3177(3) 0.0305(7) 0.0159(4) 0.0485(14) Uani 1 1 d . . . C9 C 0.3714(4) 0.0248(9) -0.0452(4) 0.0648(19) Uani 1 1 d . . . H9 H 0.3652 -0.0448 -0.0892 0.078 Uiso 1 1 calc R . . C10 C 0.4332(5) 0.1212(10) -0.0408(5) 0.079(2) Uani 1 1 d . . . H10 H 0.4700 0.1164 -0.0805 0.095 Uiso 1 1 calc R . . C11 C 0.4395(4) 0.2245(10) 0.0231(6) 0.080(2) Uani 1 1 d . . . H11 H 0.4799 0.2934 0.0264 0.096 Uiso 1 1 calc R . . C12 C 0.3857(4) 0.2262(8) 0.0825(5) 0.0621(17) Uani 1 1 d . . . H12 H 0.3908 0.2972 0.1258 0.074 Uiso 1 1 calc R . . C13 C 0.2641(4) -0.0005(7) 0.2937(4) 0.0572(16) Uani 1 1 d . . . H13 H 0.2637 -0.1068 0.2880 0.069 Uiso 1 1 calc R . . C14 C 0.3342(4) 0.0745(8) 0.2887(4) 0.0586(16) Uani 1 1 d . . . H14 H 0.3823 0.0211 0.2795 0.070 Uiso 1 1 calc R . . C15 C 0.3324(4) 0.2294(8) 0.2823(4) 0.0566(16) Uani 1 1 d . . . H15 H 0.3793 0.2813 0.2674 0.068 Uiso 1 1 calc R . . C16 C 0.2602(4) 0.3033(7) 0.2789(4) 0.0571(16) Uani 1 1 d . . . H16 H 0.2576 0.4063 0.2621 0.068 Uiso 1 1 calc R . . C17 C 0.1887(4) 0.2250(8) 0.2830(4) 0.0566(16) Uani 1 1 d . . . H17 H 0.1376 0.2749 0.2703 0.068 Uiso 1 1 calc R . . C18 C 0.1910(4) 0.0749(8) 0.2912(4) 0.0570(16) Uani 1 1 d . . . H18 H 0.1413 0.0196 0.2840 0.068 Uiso 1 1 calc R . . F1 F 0.4832(5) 0.7095(18) 0.2274(11) 0.289(7) Uani 1 1 d . . . F2 F 0.4376(12) 0.6192(11) 0.1151(9) 0.305(10) Uani 1 1 d . . . F3 F 0.3281(7) 0.628(2) 0.1578(13) 0.378(13) Uani 1 1 d . . . F4 F 0.3771(8) 0.7144(11) 0.2779(6) 0.224(6) Uani 1 1 d . . . F5 F 0.3912(6) 0.8163(8) 0.1539(5) 0.174(3) Uani 1 1 d . . . F6 F 0.4105(8) 0.5156(8) 0.2332(7) 0.236(6) Uani 1 1 d . . . F7 F 0.9292(4) 0.3019(7) 0.2663(5) 0.130(2) Uani 1 1 d . . . F8 F 1.0092(3) 0.1450(9) 0.2190(7) 0.171(4) Uani 1 1 d . . . F9 F 0.9077(4) 0.0103(5) 0.1601(3) 0.1110(19) Uani 1 1 d . . . F10 F 0.8292(4) 0.1680(11) 0.2066(7) 0.200(5) Uani 1 1 d . . . F11 F 0.9139(6) 0.2389(7) 0.1270(4) 0.182(4) Uani 1 1 d . . . F12 F 0.9213(6) 0.0694(10) 0.2987(4) 0.176(4) Uani 1 1 d . . . N1 N 0.1766(3) 0.2576(5) 0.0822(3) 0.0424(10) Uani 1 1 d . . . N2 N 0.3261(3) 0.1300(5) 0.0807(3) 0.0445(11) Uani 1 1 d . . . P1 P 0.40565(11) 0.66579(19) 0.19353(15) 0.0631(5) Uani 1 1 d . . . P2 P 0.91978(9) 0.15672(17) 0.21360(11) 0.0494(4) Uani 1 1 d . . . Ru1 Ru 0.24717(2) 0.13385(4) 0.17590(3) 0.03573(17) Uani 1 1 d . . . S1 S 0.18936(9) -0.05992(16) 0.09614(10) 0.0496(4) 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 C1 0.035(3) 0.067(4) 0.061(4) -0.012(3) 0.003(3) -0.008(3) C2 0.032(3) 0.065(4) 0.047(3) -0.004(3) 0.011(2) 0.001(3) C3 0.043(3) 0.091(5) 0.051(4) -0.005(3) 0.003(3) 0.013(3) C4 0.064(4) 0.090(6) 0.050(4) 0.013(4) 0.012(3) 0.030(4) C5 0.086(5) 0.057(4) 0.069(5) 0.014(4) 0.022(4) 0.013(4) C6 0.063(4) 0.049(4) 0.060(4) 0.002(3) 0.005(3) -0.001(3) C7 0.059(4) 0.071(4) 0.062(4) -0.029(4) -0.003(3) 0.010(3) C8 0.044(3) 0.060(4) 0.041(3) 0.006(3) 0.004(2) 0.019(3) C9 0.070(4) 0.087(5) 0.038(3) 0.010(3) 0.012(3) 0.034(4) C10 0.062(5) 0.117(7) 0.063(5) 0.034(5) 0.026(4) 0.022(5) C11 0.057(4) 0.103(6) 0.084(5) 0.027(5) 0.024(4) -0.006(4) C12 0.052(4) 0.066(4) 0.069(4) 0.005(3) 0.012(3) -0.013(3) C13 0.077(4) 0.054(4) 0.041(3) 0.006(3) 0.007(3) 0.003(3) C14 0.058(4) 0.070(4) 0.045(3) -0.003(3) -0.007(3) 0.013(3) C15 0.053(4) 0.067(4) 0.045(3) -0.011(3) -0.009(3) -0.011(3) C16 0.078(5) 0.049(3) 0.042(3) -0.014(3) 0.003(3) -0.006(3) C17 0.061(4) 0.069(4) 0.043(3) -0.016(3) 0.014(3) 0.006(3) C18 0.060(4) 0.072(4) 0.042(3) 0.000(3) 0.017(3) -0.007(3) F1 0.091(6) 0.371(18) 0.382(18) 0.069(16) -0.066(8) -0.066(9) F2 0.57(3) 0.165(9) 0.243(13) -0.045(8) 0.286(17) -0.016(12) F3 0.183(10) 0.52(3) 0.39(2) 0.17(2) -0.114(13) -0.224(14) F4 0.385(16) 0.155(8) 0.159(8) 0.037(6) 0.135(9) 0.103(9) F5 0.257(10) 0.100(5) 0.157(7) 0.043(5) 0.000(6) 0.057(6) F6 0.410(16) 0.073(4) 0.263(11) 0.049(6) 0.192(12) 0.027(7) F7 0.143(5) 0.090(4) 0.151(5) -0.063(4) 0.001(4) 0.003(4) F8 0.058(3) 0.186(8) 0.269(10) -0.072(7) 0.022(5) 0.011(4) F9 0.191(6) 0.057(3) 0.080(3) -0.013(2) -0.004(3) -0.006(3) F10 0.056(3) 0.242(10) 0.298(12) -0.105(9) 0.004(5) 0.011(5) F11 0.322(11) 0.095(5) 0.114(5) 0.055(4) -0.030(6) -0.045(6) F12 0.283(11) 0.180(7) 0.064(4) 0.018(4) 0.021(5) -0.064(7) N1 0.042(2) 0.044(3) 0.041(2) 0.001(2) 0.0042(19) 0.002(2) N2 0.040(2) 0.052(3) 0.042(3) 0.002(2) 0.009(2) 0.004(2) P1 0.0508(10) 0.0460(9) 0.0950(14) 0.0061(9) 0.0188(9) -0.0067(7) P2 0.0460(8) 0.0485(9) 0.0528(9) -0.0090(7) 0.0025(7) 0.0027(7) Ru1 0.0339(3) 0.0370(3) 0.0365(3) -0.00350(17) 0.00512(17) -0.00323(17) S1 0.0551(9) 0.0430(8) 0.0496(8) -0.0041(6) 0.0026(7) -0.0116(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.494(9) . ? C1 S1 1.798(6) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 N1 1.344(7) . ? C2 C3 1.382(9) . ? C3 C4 1.372(11) . ? C3 H3 0.9300 . ? C4 C5 1.364(11) . ? C4 H4 0.9300 . ? C5 C6 1.377(10) . ? C5 H5 0.9300 . ? C6 N1 1.347(8) . ? C6 H6 0.9300 . ? C7 C8 1.474(9) . ? C7 S1 1.810(7) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 N2 1.351(8) . ? C8 C9 1.394(8) . ? C9 C10 1.368(11) . ? C9 H9 0.9300 . ? C10 C11 1.364(12) . ? C10 H10 0.9300 . ? C11 C12 1.374(10) . ? C11 H11 0.9300 . ? C12 N2 1.342(8) . ? C12 H12 0.9300 . ? C13 C14 1.386(9) . ? C13 C18 1.419(9) . ? C13 Ru1 2.189(6) . ? C13 H13 0.9800 . ? C14 C15 1.424(10) . ? C14 Ru1 2.212(6) . ? C14 H14 0.9800 . ? C15 C16 1.399(9) . ? C15 Ru1 2.234(6) . ? C15 H15 0.9800 . ? C16 C17 1.420(9) . ? C16 Ru1 2.217(6) . ? C16 H16 0.9800 . ? C17 C18 1.384(10) . ? C17 Ru1 2.200(6) . ? C17 H17 0.9800 . ? C18 Ru1 2.192(6) . ? C18 H18 0.9800 . ? F1 P1 1.417(8) . ? F2 P1 1.453(8) . ? F3 P1 1.409(9) . ? F4 P1 1.515(8) . ? F5 P1 1.519(6) . ? F6 P1 1.507(7) . ? F7 P2 1.560(5) . ? F8 P2 1.516(6) . ? F9 P2 1.579(5) . ? F10 P2 1.535(6) . ? F11 P2 1.530(6) . ? F12 P2 1.538(7) . ? N1 Ru1 2.098(4) . ? N2 Ru1 2.111(5) . ? Ru1 S1 2.3133(15) . ? 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 C2 C1 S1 114.0(4) . . ? C2 C1 H1A 108.8 . . ? S1 C1 H1A 108.8 . . ? C2 C1 H1B 108.8 . . ? S1 C1 H1B 108.8 . . ? H1A C1 H1B 107.6 . . ? N1 C2 C3 121.5(6) . . ? N1 C2 C1 116.6(5) . . ? C3 C2 C1 121.9(6) . . ? C4 C3 C2 119.7(7) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C5 C4 C3 118.4(6) . . ? C5 C4 H4 120.8 . . ? C3 C4 H4 120.8 . . ? C4 C5 C6 120.5(7) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? N1 C6 C5 121.1(6) . . ? N1 C6 H6 119.4 . . ? C5 C6 H6 119.4 . . ? C8 C7 S1 114.4(4) . . ? C8 C7 H7A 108.7 . . ? S1 C7 H7A 108.7 . . ? C8 C7 H7B 108.7 . . ? S1 C7 H7B 108.7 . . ? H7A C7 H7B 107.6 . . ? N2 C8 C9 120.6(6) . . ? N2 C8 C7 120.1(5) . . ? C9 C8 C7 119.3(6) . . ? C10 C9 C8 120.4(7) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C11 C10 C9 118.5(7) . . ? C11 C10 H10 120.8 . . ? C9 C10 H10 120.8 . . ? C10 C11 C12 119.5(8) . . ? C10 C11 H11 120.2 . . ? C12 C11 H11 120.2 . . ? N2 C12 C11 122.8(7) . . ? N2 C12 H12 118.6 . . ? C11 C12 H12 118.6 . . ? C14 C13 C18 120.8(6) . . ? C14 C13 Ru1 72.5(4) . . ? C18 C13 Ru1 71.2(3) . . ? C14 C13 H13 119.1 . . ? C18 C13 H13 119.1 . . ? Ru1 C13 H13 119.1 . . ? C13 C14 C15 119.3(6) . . ? C13 C14 Ru1 70.8(3) . . ? C15 C14 Ru1 72.2(3) . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? Ru1 C14 H14 120.0 . . ? C16 C15 C14 119.8(6) . . ? C16 C15 Ru1 71.0(3) . . ? C14 C15 Ru1 70.5(3) . . ? C16 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? Ru1 C15 H15 119.4 . . ? C15 C16 C17 120.4(6) . . ? C15 C16 Ru1 72.3(3) . . ? C17 C16 Ru1 70.6(3) . . ? C15 C16 H16 119.2 . . ? C17 C16 H16 119.2 . . ? Ru1 C16 H16 119.2 . . ? C18 C17 C16 119.5(6) . . ? C18 C17 Ru1 71.3(3) . . ? C16 C17 Ru1 71.9(3) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? Ru1 C17 H17 119.8 . . ? C17 C18 C13 120.2(6) . . ? C17 C18 Ru1 72.0(3) . . ? C13 C18 Ru1 71.0(3) . . ? C17 C18 H18 119.4 . . ? C13 C18 H18 119.4 . . ? Ru1 C18 H18 119.4 . . ? C2 N1 C6 118.8(5) . . ? C2 N1 Ru1 120.1(4) . . ? C6 N1 Ru1 121.2(4) . . ? C12 N2 C8 118.1(5) . . ? C12 N2 Ru1 121.2(4) . . ? C8 N2 Ru1 120.7(4) . . ? F3 P1 F1 177.5(9) . . ? F3 P1 F2 91.6(12) . . ? F1 P1 F2 88.0(9) . . ? F3 P1 F6 86.4(8) . . ? F1 P1 F6 96.1(8) . . ? F2 P1 F6 93.7(6) . . ? F3 P1 F4 91.5(10) . . ? F1 P1 F4 88.9(9) . . ? F2 P1 F4 176.7(10) . . ? F6 P1 F4 85.8(5) . . ? F3 P1 F5 88.2(8) . . ? F1 P1 F5 89.3(7) . . ? F2 P1 F5 89.4(6) . . ? F6 P1 F5 173.8(7) . . ? F4 P1 F5 91.5(5) . . ? F8 P2 F11 92.3(6) . . ? F8 P2 F10 179.1(6) . . ? F11 P2 F10 87.0(6) . . ? F8 P2 F12 90.3(6) . . ? F11 P2 F12 176.7(5) . . ? F10 P2 F12 90.4(6) . . ? F8 P2 F7 89.6(4) . . ? F11 P2 F7 91.6(4) . . ? F10 P2 F7 91.0(4) . . ? F12 P2 F7 90.5(4) . . ? F8 P2 F9 91.9(4) . . ? F11 P2 F9 88.3(4) . . ? F10 P2 F9 87.5(4) . . ? F12 P2 F9 89.6(4) . . ? F7 P2 F9 178.5(4) . . ? N1 Ru1 N2 83.46(18) . . ? N1 Ru1 C13 152.3(2) . . ? N2 Ru1 C13 122.7(2) . . ? N1 Ru1 C18 115.2(2) . . ? N2 Ru1 C18 160.3(2) . . ? C13 Ru1 C18 37.8(2) . . ? N1 Ru1 C17 92.4(2) . . ? N2 Ru1 C17 156.4(2) . . ? C13 Ru1 C17 67.2(3) . . ? C18 Ru1 C17 36.7(3) . . ? N1 Ru1 C14 161.5(2) . . ? N2 Ru1 C14 97.1(2) . . ? C13 Ru1 C14 36.7(2) . . ? C18 Ru1 C14 67.3(3) . . ? C17 Ru1 C14 79.6(2) . . ? N1 Ru1 C16 96.6(2) . . ? N2 Ru1 C16 119.8(2) . . ? C13 Ru1 C16 78.8(3) . . ? C18 Ru1 C16 66.7(3) . . ? C17 Ru1 C16 37.5(2) . . ? C14 Ru1 C16 66.9(3) . . ? N1 Ru1 C15 124.1(2) . . ? N2 Ru1 C15 96.3(2) . . ? C13 Ru1 C15 66.5(3) . . ? C18 Ru1 C15 78.8(3) . . ? C17 Ru1 C15 67.0(2) . . ? C14 Ru1 C15 37.4(3) . . ? C16 Ru1 C15 36.6(2) . . ? N1 Ru1 S1 83.02(13) . . ? N2 Ru1 S1 83.13(14) . . ? C13 Ru1 S1 90.84(18) . . ? C18 Ru1 S1 92.57(19) . . ? C17 Ru1 S1 119.48(18) . . ? C14 Ru1 S1 115.49(19) . . ? C16 Ru1 S1 156.96(19) . . ? C15 Ru1 S1 152.75(19) . . ? C1 S1 C7 103.6(3) . . ? C1 S1 Ru1 97.2(2) . . ? C7 S1 Ru1 101.7(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 S1 C1 C2 N1 -25.6(7) . . . . ? S1 C1 C2 C3 157.1(5) . . . . ? N1 C2 C3 C4 -1.8(9) . . . . ? C1 C2 C3 C4 175.3(6) . . . . ? C2 C3 C4 C5 2.2(10) . . . . ? C3 C4 C5 C6 -1.2(10) . . . . ? C4 C5 C6 N1 -0.3(11) . . . . ? S1 C7 C8 N2 -1.8(8) . . . . ? S1 C7 C8 C9 177.4(5) . . . . ? N2 C8 C9 C10 -0.7(9) . . . . ? C7 C8 C9 C10 -179.9(6) . . . . ? C8 C9 C10 C11 -1.7(11) . . . . ? C9 C10 C11 C12 2.1(12) . . . . ? C10 C11 C12 N2 -0.2(12) . . . . ? C18 C13 C14 C15 1.0(9) . . . . ? Ru1 C13 C14 C15 55.4(5) . . . . ? C18 C13 C14 Ru1 -54.4(5) . . . . ? C13 C14 C15 C16 -1.7(9) . . . . ? Ru1 C14 C15 C16 53.1(5) . . . . ? C13 C14 C15 Ru1 -54.8(5) . . . . ? C14 C15 C16 C17 0.9(9) . . . . ? Ru1 C15 C16 C17 53.7(5) . . . . ? C14 C15 C16 Ru1 -52.8(5) . . . . ? C15 C16 C17 C18 0.5(9) . . . . ? Ru1 C16 C17 C18 55.1(5) . . . . ? C15 C16 C17 Ru1 -54.6(5) . . . . ? C16 C17 C18 C13 -1.2(9) . . . . ? Ru1 C17 C18 C13 54.2(5) . . . . ? C16 C17 C18 Ru1 -55.4(5) . . . . ? C14 C13 C18 C17 0.4(9) . . . . ? Ru1 C13 C18 C17 -54.6(5) . . . . ? C14 C13 C18 Ru1 55.0(5) . . . . ? C3 C2 N1 C6 0.3(8) . . . . ? C1 C2 N1 C6 -176.9(5) . . . . ? C3 C2 N1 Ru1 -179.6(4) . . . . ? C1 C2 N1 Ru1 3.1(6) . . . . ? C5 C6 N1 C2 0.7(9) . . . . ? C5 C6 N1 Ru1 -179.4(5) . . . . ? C11 C12 N2 C8 -2.2(10) . . . . ? C11 C12 N2 Ru1 178.2(6) . . . . ? C9 C8 N2 C12 2.5(8) . . . . ? C7 C8 N2 C12 -178.3(6) . . . . ? C9 C8 N2 Ru1 -177.8(4) . . . . ? C7 C8 N2 Ru1 1.4(7) . . . . ? C2 N1 Ru1 N2 98.1(4) . . . . ? C6 N1 Ru1 N2 -81.9(5) . . . . ? C2 N1 Ru1 C13 -64.1(6) . . . . ? C6 N1 Ru1 C13 115.9(6) . . . . ? C2 N1 Ru1 C18 -75.3(5) . . . . ? C6 N1 Ru1 C18 104.7(5) . . . . ? C2 N1 Ru1 C17 -105.2(4) . . . . ? C6 N1 Ru1 C17 74.9(5) . . . . ? C2 N1 Ru1 C14 -168.9(6) . . . . ? C6 N1 Ru1 C14 11.1(9) . . . . ? C2 N1 Ru1 C16 -142.6(4) . . . . ? C6 N1 Ru1 C16 37.5(5) . . . . ? C2 N1 Ru1 C15 -168.7(4) . . . . ? C6 N1 Ru1 C15 11.3(5) . . . . ? C2 N1 Ru1 S1 14.3(4) . . . . ? C6 N1 Ru1 S1 -165.7(5) . . . . ? C12 N2 Ru1 N1 95.6(5) . . . . ? C8 N2 Ru1 N1 -84.0(4) . . . . ? C12 N2 Ru1 C13 -94.1(5) . . . . ? C8 N2 Ru1 C13 86.2(5) . . . . ? C12 N2 Ru1 C18 -102.4(8) . . . . ? C8 N2 Ru1 C18 78.0(8) . . . . ? C12 N2 Ru1 C17 14.7(8) . . . . ? C8 N2 Ru1 C17 -164.9(5) . . . . ? C12 N2 Ru1 C14 -65.8(5) . . . . ? C8 N2 Ru1 C14 114.6(4) . . . . ? C12 N2 Ru1 C16 1.7(6) . . . . ? C8 N2 Ru1 C16 -177.9(4) . . . . ? C12 N2 Ru1 C15 -28.1(5) . . . . ? C8 N2 Ru1 C15 152.2(4) . . . . ? C12 N2 Ru1 S1 179.3(5) . . . . ? C8 N2 Ru1 S1 -0.3(4) . . . . ? C14 C13 Ru1 N1 -149.0(4) . . . . ? C18 C13 Ru1 N1 -16.6(7) . . . . ? C14 C13 Ru1 N2 52.1(5) . . . . ? C18 C13 Ru1 N2 -175.5(4) . . . . ? C14 C13 Ru1 C18 -132.5(6) . . . . ? C14 C13 Ru1 C17 -103.7(4) . . . . ? C18 C13 Ru1 C17 28.7(4) . . . . ? C18 C13 Ru1 C14 132.5(6) . . . . ? C14 C13 Ru1 C16 -66.3(4) . . . . ? C18 C13 Ru1 C16 66.2(4) . . . . ? C14 C13 Ru1 C15 -30.0(4) . . . . ? C18 C13 Ru1 C15 102.5(4) . . . . ? C14 C13 Ru1 S1 134.5(4) . . . . ? C18 C13 Ru1 S1 -93.1(4) . . . . ? C17 C18 Ru1 N1 -56.3(4) . . . . ? C13 C18 Ru1 N1 171.6(4) . . . . ? C17 C18 Ru1 N2 143.5(6) . . . . ? C13 C18 Ru1 N2 11.3(9) . . . . ? C17 C18 Ru1 C13 132.2(6) . . . . ? C13 C18 Ru1 C17 -132.2(6) . . . . ? C17 C18 Ru1 C14 103.6(4) . . . . ? C13 C18 Ru1 C14 -28.6(4) . . . . ? C17 C18 Ru1 C16 30.0(4) . . . . ? C13 C18 Ru1 C16 -102.2(4) . . . . ? C17 C18 Ru1 C15 66.3(4) . . . . ? C13 C18 Ru1 C15 -65.9(4) . . . . ? C17 C18 Ru1 S1 -139.8(4) . . . . ? C13 C18 Ru1 S1 88.1(4) . . . . ? C18 C17 Ru1 N1 131.1(4) . . . . ? C16 C17 Ru1 N1 -97.7(4) . . . . ? C18 C17 Ru1 N2 -149.8(5) . . . . ? C16 C17 Ru1 N2 -18.7(8) . . . . ? C18 C17 Ru1 C13 -29.5(4) . . . . ? C16 C17 Ru1 C13 101.6(4) . . . . ? C16 C17 Ru1 C18 131.1(6) . . . . ? C18 C17 Ru1 C14 -65.7(4) . . . . ? C16 C17 Ru1 C14 65.4(4) . . . . ? C18 C17 Ru1 C16 -131.1(6) . . . . ? C18 C17 Ru1 C15 -102.6(4) . . . . ? C16 C17 Ru1 C15 28.6(4) . . . . ? C18 C17 Ru1 S1 47.8(4) . . . . ? C16 C17 Ru1 S1 178.9(3) . . . . ? C13 C14 Ru1 N1 131.2(7) . . . . ? C15 C14 Ru1 N1 0.2(9) . . . . ? C13 C14 Ru1 N2 -138.0(4) . . . . ? C15 C14 Ru1 N2 91.0(4) . . . . ? C15 C14 Ru1 C13 -131.0(6) . . . . ? C13 C14 Ru1 C18 29.4(4) . . . . ? C15 C14 Ru1 C18 -101.6(4) . . . . ? C13 C14 Ru1 C17 65.6(4) . . . . ? C15 C14 Ru1 C17 -65.4(4) . . . . ? C13 C14 Ru1 C16 102.6(4) . . . . ? C15 C14 Ru1 C16 -28.4(4) . . . . ? C13 C14 Ru1 C15 131.0(6) . . . . ? C13 C14 Ru1 S1 -52.3(4) . . . . ? C15 C14 Ru1 S1 176.7(3) . . . . ? C15 C16 Ru1 N1 -142.2(4) . . . . ? C17 C16 Ru1 N1 85.3(4) . . . . ? C15 C16 Ru1 N2 -56.0(5) . . . . ? C17 C16 Ru1 N2 171.5(4) . . . . ? C15 C16 Ru1 C13 65.5(4) . . . . ? C17 C16 Ru1 C13 -67.0(4) . . . . ? C15 C16 Ru1 C18 103.1(5) . . . . ? C17 C16 Ru1 C18 -29.4(4) . . . . ? C15 C16 Ru1 C17 132.5(6) . . . . ? C15 C16 Ru1 C14 29.0(4) . . . . ? C17 C16 Ru1 C14 -103.5(4) . . . . ? C17 C16 Ru1 C15 -132.5(6) . . . . ? C15 C16 Ru1 S1 130.2(5) . . . . ? C17 C16 Ru1 S1 -2.3(7) . . . . ? C16 C15 Ru1 N1 47.3(5) . . . . ? C14 C15 Ru1 N1 -179.9(4) . . . . ? C16 C15 Ru1 N2 133.6(4) . . . . ? C14 C15 Ru1 N2 -93.6(4) . . . . ? C16 C15 Ru1 C13 -103.3(4) . . . . ? C14 C15 Ru1 C13 29.5(4) . . . . ? C16 C15 Ru1 C18 -65.7(4) . . . . ? C14 C15 Ru1 C18 67.1(4) . . . . ? C16 C15 Ru1 C17 -29.2(4) . . . . ? C14 C15 Ru1 C17 103.6(4) . . . . ? C16 C15 Ru1 C14 -132.8(6) . . . . ? C14 C15 Ru1 C16 132.8(6) . . . . ? C16 C15 Ru1 S1 -139.2(4) . . . . ? C14 C15 Ru1 S1 -6.4(6) . . . . ? C2 C1 S1 C7 -72.7(5) . . . . ? C2 C1 S1 Ru1 31.2(5) . . . . ? C8 C7 S1 C1 101.8(5) . . . . ? C8 C7 S1 Ru1 1.3(5) . . . . ? N1 Ru1 S1 C1 -21.9(2) . . . . ? N2 Ru1 S1 C1 -106.1(3) . . . . ? C13 Ru1 S1 C1 131.1(3) . . . . ? C18 Ru1 S1 C1 93.3(3) . . . . ? C17 Ru1 S1 C1 66.9(3) . . . . ? C14 Ru1 S1 C1 159.3(3) . . . . ? C16 Ru1 S1 C1 68.6(5) . . . . ? C15 Ru1 S1 C1 163.6(4) . . . . ? N1 Ru1 S1 C7 83.7(3) . . . . ? N2 Ru1 S1 C7 -0.5(3) . . . . ? C13 Ru1 S1 C7 -123.4(3) . . . . ? C18 Ru1 S1 C7 -161.2(3) . . . . ? C17 Ru1 S1 C7 172.5(3) . . . . ? C14 Ru1 S1 C7 -95.2(3) . . . . ? C16 Ru1 S1 C7 174.1(5) . . . . ? C15 Ru1 S1 C7 -90.9(5) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.314 _refine_diff_density_min -0.771 _refine_diff_density_rms 0.107 data_shelxl _database_code_depnum_ccdc_archive 'CCDC 918664' #TrackingRef 'complex 5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H18 N2 Ru Se, 2(F6 P)' _chemical_formula_sum 'C18 H18 F12 N2 P2 Ru Se' _chemical_formula_weight 732.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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' _symmetry_space_group_name_Hall '-P 2ybc' 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 17.165(3) _cell_length_b 9.1693(18) _cell_length_c 15.329(3) _cell_angle_alpha 90.00 _cell_angle_beta 97.063(4) _cell_angle_gamma 90.00 _cell_volume 2394.3(8) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 2982 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 25.0 _exptl_crystal_description Block _exptl_crystal_colour orange _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas 2.032 _exptl_crystal_density_diffrn 2.032 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1424 _exptl_absorpt_coefficient_mu 2.413 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.595 _exptl_absorpt_correction_T_max 0.728 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16518 _diffrn_reflns_av_R_equivalents 0.0626 _diffrn_reflns_av_sigmaI/netI 0.0621 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.39 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4202 _reflns_number_gt 2982 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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. ; _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^)+(0.0665P)^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 4202 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0719 _refine_ls_R_factor_gt 0.0490 _refine_ls_wR_factor_ref 0.1198 _refine_ls_wR_factor_gt 0.1134 _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_restrained_S_all 0.985 _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 0.25087(2) 0.63592(5) 0.32182(3) 0.03482(17) Uani 1 1 d . . . Se1 Se 0.30666(4) 0.42480(7) 0.40210(4) 0.0466(2) Uani 1 1 d . . . N1 N 0.1718(3) 0.6360(5) 0.4178(3) 0.0410(12) Uani 1 1 d . . . N2 N 0.3237(2) 0.7535(5) 0.4174(3) 0.0388(11) Uani 1 1 d . . . C1 C 0.1129(4) 0.7325(8) 0.4118(4) 0.0599(19) Uani 1 1 d . . . H1 H 0.1094 0.8017 0.3671 0.072 Uiso 1 1 calc R . . C2 C 0.0574(4) 0.7334(10) 0.4694(6) 0.078(2) Uani 1 1 d . . . H2 H 0.0173 0.8021 0.4631 0.094 Uiso 1 1 calc R . . C3 C 0.0613(5) 0.6337(10) 0.5352(5) 0.078(2) Uani 1 1 d . . . H3 H 0.0238 0.6323 0.5742 0.093 Uiso 1 1 calc R . . C4 C 0.1225(4) 0.5340(8) 0.5428(4) 0.0598(19) Uani 1 1 d . . . H4 H 0.1263 0.4637 0.5868 0.072 Uiso 1 1 calc R . . C5 C 0.1778(3) 0.5398(7) 0.4845(4) 0.0444(15) Uani 1 1 d . . . C6 C 0.2441(4) 0.4361(8) 0.4985(4) 0.063(2) Uani 1 1 d . . . H6A H 0.2235 0.3399 0.5086 0.075 Uiso 1 1 calc R . . H6B H 0.2778 0.4644 0.5513 0.075 Uiso 1 1 calc R . . C7 C 0.3990(3) 0.5313(7) 0.4515(4) 0.0501(16) Uani 1 1 d . . . H7A H 0.4199 0.4861 0.5066 0.060 Uiso 1 1 calc R . . H7B H 0.4386 0.5240 0.4117 0.060 Uiso 1 1 calc R . . C8 C 0.3835(3) 0.6890(7) 0.4676(4) 0.0406(14) Uani 1 1 d . . . C9 C 0.4308(3) 0.7676(8) 0.5299(4) 0.0538(17) Uani 1 1 d . . . H9 H 0.4713 0.7208 0.5650 0.065 Uiso 1 1 calc R . . C10 C 0.4189(4) 0.9137(9) 0.5407(5) 0.065(2) Uani 1 1 d . . . H10 H 0.4517 0.9676 0.5815 0.078 Uiso 1 1 calc R . . C11 C 0.3575(4) 0.9783(8) 0.4896(4) 0.0642(19) Uani 1 1 d . . . H11 H 0.3472 1.0772 0.4956 0.077 Uiso 1 1 calc R . . C12 C 0.3117(4) 0.8958(7) 0.4300(4) 0.0565(18) Uani 1 1 d . . . H12 H 0.2698 0.9407 0.3962 0.068 Uiso 1 1 calc R . . C13 C 0.2333(4) 0.5069(8) 0.2012(4) 0.0567(18) Uani 1 1 d . . . H13 H 0.2329 0.4003 0.2055 0.068 Uiso 1 1 d R . . C14 C 0.1652(4) 0.5828(8) 0.2074(4) 0.0587(19) Uani 1 1 d . . . H14 H 0.1169 0.5301 0.2153 0.070 Uiso 1 1 d R . . C15 C 0.1681(4) 0.7363(8) 0.2158(4) 0.0566(18) Uani 1 1 d . . . H15 H 0.1219 0.7883 0.2316 0.068 Uiso 1 1 d R . . C16 C 0.2392(4) 0.8101(7) 0.2203(4) 0.0530(17) Uani 1 1 d . . . H16 H 0.2419 0.9125 0.2386 0.064 Uiso 1 1 d R . . C17 C 0.3091(4) 0.7317(8) 0.2161(4) 0.0574(18) Uani 1 1 d . . . H17 H 0.3598 0.7808 0.2299 0.069 Uiso 1 1 d R . . C18 C 0.3065(4) 0.5809(9) 0.2054(4) 0.0597(19) Uani 1 1 d . . . H18 H 0.3554 0.5245 0.2114 0.072 Uiso 1 1 d R . . P1 P 0.09532(10) 0.1710(2) 0.30492(15) 0.0608(5) Uani 1 1 d . . . F1 F 0.0802(6) 0.0253(7) 0.2590(5) 0.216(4) Uani 1 1 d . . . F2 F 0.1254(6) 0.2214(8) 0.2196(5) 0.206(4) Uani 1 1 d . . . F3 F 0.1701(6) 0.1102(14) 0.3385(9) 0.319(8) Uani 1 1 d . . . F4 F 0.1165(5) 0.3176(7) 0.3474(5) 0.175(3) Uani 1 1 d . . . F5 F 0.0616(7) 0.1228(8) 0.3842(6) 0.243(5) Uani 1 1 d . . . F6 F 0.0183(4) 0.2299(13) 0.2731(7) 0.239(5) Uani 1 1 d . . . P2 P 0.41988(9) 0.16379(18) 0.21366(11) 0.0484(4) Uani 1 1 d . . . F7 F 0.3297(3) 0.1740(9) 0.2070(5) 0.178(3) Uani 1 1 d . . . F8 F 0.4093(3) 0.0158(5) 0.1610(3) 0.0992(15) Uani 1 1 d . . . F9 F 0.4168(5) 0.2433(6) 0.1259(4) 0.179(3) Uani 1 1 d . . . F10 F 0.5085(3) 0.1511(7) 0.2211(5) 0.154(3) Uani 1 1 d . . . F11 F 0.4278(3) 0.3113(6) 0.2663(4) 0.1188(19) Uani 1 1 d . . . F12 F 0.4196(5) 0.0798(8) 0.3004(4) 0.168(3) 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 0.0329(3) 0.0370(3) 0.0345(3) 0.0037(2) 0.00396(19) 0.0031(2) Se1 0.0499(4) 0.0399(4) 0.0489(4) 0.0052(3) 0.0019(3) 0.0085(3) N1 0.035(3) 0.047(3) 0.041(3) -0.001(3) 0.006(2) -0.001(2) N2 0.035(3) 0.038(3) 0.043(3) 0.002(2) 0.005(2) -0.001(2) C1 0.051(4) 0.072(5) 0.059(4) -0.003(4) 0.014(3) 0.018(4) C2 0.053(5) 0.104(7) 0.081(6) -0.022(5) 0.018(4) 0.011(4) C3 0.062(5) 0.111(7) 0.064(5) -0.030(5) 0.025(4) -0.017(5) C4 0.057(4) 0.081(5) 0.043(4) -0.007(4) 0.009(3) -0.031(4) C5 0.032(3) 0.062(4) 0.039(4) -0.009(3) 0.004(3) -0.015(3) C6 0.059(4) 0.080(5) 0.049(4) 0.029(4) 0.010(3) -0.002(4) C7 0.037(3) 0.062(4) 0.052(4) 0.000(3) 0.004(3) 0.004(3) C8 0.028(3) 0.054(4) 0.040(3) 0.007(3) 0.006(3) 0.002(3) C9 0.037(4) 0.076(5) 0.048(4) 0.004(4) 0.005(3) 0.001(3) C10 0.061(5) 0.089(6) 0.046(4) -0.010(4) 0.008(4) -0.024(4) C11 0.085(5) 0.053(4) 0.056(4) -0.018(4) 0.016(4) -0.010(4) C12 0.065(4) 0.049(5) 0.054(4) 0.001(3) -0.001(3) 0.000(3) C13 0.081(5) 0.050(4) 0.038(4) -0.007(3) 0.005(3) -0.008(4) C14 0.054(4) 0.082(6) 0.036(4) 0.002(4) -0.010(3) -0.015(4) C15 0.055(4) 0.075(5) 0.037(4) 0.009(3) -0.004(3) 0.019(4) C16 0.071(5) 0.046(4) 0.041(4) 0.010(3) 0.006(3) 0.006(4) C17 0.064(5) 0.071(5) 0.039(4) 0.019(4) 0.015(3) -0.006(4) C18 0.059(4) 0.082(6) 0.041(4) 0.001(4) 0.016(3) 0.014(4) P1 0.0488(11) 0.0436(11) 0.0918(16) -0.0069(10) 0.0162(10) 0.0042(8) F1 0.370(12) 0.082(5) 0.225(8) -0.066(5) 0.152(8) -0.060(6) F2 0.347(12) 0.139(6) 0.158(6) -0.023(5) 0.131(7) -0.091(7) F3 0.169(8) 0.420(18) 0.339(15) -0.093(13) -0.086(9) 0.191(10) F4 0.254(8) 0.103(5) 0.164(6) -0.058(4) 0.005(6) -0.076(5) F5 0.416(15) 0.153(7) 0.206(8) 0.034(6) 0.221(10) 0.011(8) F6 0.111(6) 0.305(12) 0.284(11) -0.049(10) -0.053(6) 0.091(7) P2 0.0461(10) 0.0485(11) 0.0497(10) -0.0080(8) 0.0027(8) 0.0029(8) F7 0.058(3) 0.231(8) 0.242(8) -0.114(6) 0.007(4) 0.004(4) F8 0.165(5) 0.053(3) 0.078(3) -0.019(2) 0.006(3) 0.001(3) F9 0.343(10) 0.089(4) 0.096(4) 0.047(4) -0.006(5) -0.022(5) F10 0.050(3) 0.169(6) 0.243(8) -0.073(5) 0.017(4) 0.004(3) F11 0.114(4) 0.086(4) 0.153(5) -0.063(4) 0.003(3) 0.003(3) F12 0.275(9) 0.165(6) 0.065(4) 0.009(4) 0.025(4) -0.048(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N2 2.103(5) . ? Ru1 N1 2.121(5) . ? Ru1 C18 2.184(6) . ? Ru1 C13 2.184(6) . ? Ru1 C17 2.190(6) . ? Ru1 C14 2.200(6) . ? Ru1 C15 2.223(6) . ? Ru1 C16 2.221(6) . ? Ru1 Se1 2.4267(8) . ? Se1 C6 1.934(6) . ? Se1 C7 1.934(6) . ? N1 C1 1.339(7) . ? N1 C5 1.344(7) . ? N2 C12 1.338(8) . ? N2 C8 1.342(7) . ? C1 C2 1.376(9) . ? C1 H1 0.9300 . ? C2 C3 1.357(11) . ? C2 H2 0.9300 . ? C3 C4 1.387(10) . ? C3 H3 0.9300 . ? C4 C5 1.384(8) . ? C4 H4 0.9300 . ? C5 C6 1.477(8) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.496(8) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.378(8) . ? C9 C10 1.368(10) . ? C9 H9 0.9300 . ? C10 C11 1.369(9) . ? C10 H10 0.9300 . ? C11 C12 1.359(9) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C14 1.374(9) . ? C13 C18 1.422(9) . ? C13 H13 0.9799 . ? C14 C15 1.414(9) . ? C14 H14 0.9799 . ? C15 C16 1.390(9) . ? C15 H15 0.9799 . ? C16 C17 1.407(9) . ? C16 H16 0.9800 . ? C17 C18 1.392(10) . ? C17 H17 0.9799 . ? C18 H18 0.9798 . ? P1 F3 1.436(7) . ? P1 F6 1.456(6) . ? P1 F5 1.476(7) . ? P1 F4 1.519(6) . ? P1 F1 1.518(6) . ? P1 F2 1.535(6) . ? P2 F10 1.516(5) . ? P2 F9 1.526(5) . ? P2 F12 1.538(6) . ? P2 F7 1.542(5) . ? P2 F11 1.572(5) . ? P2 F8 1.578(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Ru1 N1 83.83(17) . . ? N2 Ru1 C18 113.9(2) . . ? N1 Ru1 C18 161.5(2) . . ? N2 Ru1 C13 151.1(2) . . ? N1 Ru1 C13 123.7(2) . . ? C18 Ru1 C13 38.0(2) . . ? N2 Ru1 C17 91.4(2) . . ? N1 Ru1 C17 154.5(2) . . ? C18 Ru1 C17 37.1(3) . . ? C13 Ru1 C17 67.6(3) . . ? N2 Ru1 C14 161.9(2) . . ? N1 Ru1 C14 97.6(2) . . ? C18 Ru1 C14 67.3(3) . . ? C13 Ru1 C14 36.5(2) . . ? C17 Ru1 C14 79.6(3) . . ? N2 Ru1 C15 124.7(2) . . ? N1 Ru1 C15 95.8(2) . . ? C18 Ru1 C15 78.6(3) . . ? C13 Ru1 C15 66.2(3) . . ? C17 Ru1 C15 66.5(3) . . ? C14 Ru1 C15 37.3(2) . . ? N2 Ru1 C16 96.5(2) . . ? N1 Ru1 C16 118.4(2) . . ? C18 Ru1 C16 66.7(3) . . ? C13 Ru1 C16 78.8(3) . . ? C17 Ru1 C16 37.2(2) . . ? C14 Ru1 C16 66.9(2) . . ? C15 Ru1 C16 36.5(2) . . ? N2 Ru1 Se1 83.80(13) . . ? N1 Ru1 Se1 83.95(13) . . ? C18 Ru1 Se1 92.58(19) . . ? C13 Ru1 Se1 90.10(19) . . ? C17 Ru1 Se1 120.50(19) . . ? C14 Ru1 Se1 114.3(2) . . ? C15 Ru1 Se1 151.4(2) . . ? C16 Ru1 Se1 157.60(18) . . ? C6 Se1 C7 100.3(3) . . ? C6 Se1 Ru1 97.1(2) . . ? C7 Se1 Ru1 92.81(19) . . ? C1 N1 C5 118.2(5) . . ? C1 N1 Ru1 119.7(4) . . ? C5 N1 Ru1 122.1(4) . . ? C12 N2 C8 117.8(5) . . ? C12 N2 Ru1 120.8(4) . . ? C8 N2 Ru1 121.4(4) . . ? N1 C1 C2 122.5(7) . . ? N1 C1 H1 118.8 . . ? C2 C1 H1 118.8 . . ? C3 C2 C1 119.9(8) . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C2 C3 C4 118.3(7) . . ? C2 C3 H3 120.9 . . ? C4 C3 H3 120.9 . . ? C3 C4 C5 119.6(7) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? N1 C5 C4 121.5(6) . . ? N1 C5 C6 121.2(5) . . ? C4 C5 C6 117.3(6) . . ? C5 C6 Se1 114.4(4) . . ? C5 C6 H6A 108.7 . . ? Se1 C6 H6A 108.7 . . ? C5 C6 H6B 108.7 . . ? Se1 C6 H6B 108.7 . . ? H6A C6 H6B 107.6 . . ? C8 C7 Se1 113.5(4) . . ? C8 C7 H7A 108.9 . . ? Se1 C7 H7A 108.9 . . ? C8 C7 H7B 108.9 . . ? Se1 C7 H7B 108.9 . . ? H7A C7 H7B 107.7 . . ? N2 C8 C9 120.7(6) . . ? N2 C8 C7 118.0(5) . . ? C9 C8 C7 121.3(5) . . ? C10 C9 C8 120.8(6) . . ? C10 C9 H9 119.6 . . ? C8 C9 H9 119.6 . . ? C9 C10 C11 118.1(6) . . ? C9 C10 H10 121.0 . . ? C11 C10 H10 121.0 . . ? C12 C11 C10 119.0(7) . . ? C12 C11 H11 120.5 . . ? C10 C11 H11 120.5 . . ? N2 C12 C11 123.6(6) . . ? N2 C12 H12 118.2 . . ? C11 C12 H12 118.2 . . ? C14 C13 C18 120.6(7) . . ? C14 C13 Ru1 72.4(4) . . ? C18 C13 Ru1 71.0(4) . . ? C14 C13 H13 119.2 . . ? C18 C13 H13 119.1 . . ? Ru1 C13 H13 119.0 . . ? C13 C14 C15 119.4(6) . . ? C13 C14 Ru1 71.1(3) . . ? C15 C14 Ru1 72.2(3) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 120.0 . . ? Ru1 C14 H14 120.2 . . ? C16 C15 C14 120.6(6) . . ? C16 C15 Ru1 71.7(3) . . ? C14 C15 Ru1 70.5(3) . . ? C16 C15 H15 118.9 . . ? C14 C15 H15 119.1 . . ? Ru1 C15 H15 119.0 . . ? C15 C16 C17 119.9(7) . . ? C15 C16 Ru1 71.8(4) . . ? C17 C16 Ru1 70.2(3) . . ? C15 C16 H16 119.4 . . ? C17 C16 H16 119.5 . . ? Ru1 C16 H16 119.4 . . ? C18 C17 C16 119.8(6) . . ? C18 C17 Ru1 71.2(4) . . ? C16 C17 Ru1 72.6(4) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.7 . . ? Ru1 C17 H17 119.9 . . ? C17 C18 C13 119.7(6) . . ? C17 C18 Ru1 71.7(4) . . ? C13 C18 Ru1 71.0(4) . . ? C17 C18 H18 119.9 . . ? C13 C18 H18 119.6 . . ? Ru1 C18 H18 120.0 . . ? F3 P1 F6 178.0(8) . . ? F3 P1 F5 90.7(7) . . ? F6 P1 F5 87.4(6) . . ? F3 P1 F4 91.9(6) . . ? F6 P1 F4 88.6(5) . . ? F5 P1 F4 90.6(5) . . ? F3 P1 F1 85.3(6) . . ? F6 P1 F1 94.3(6) . . ? F5 P1 F1 93.2(4) . . ? F4 P1 F1 175.3(5) . . ? F3 P1 F2 92.5(7) . . ? F6 P1 F2 89.4(6) . . ? F5 P1 F2 176.6(7) . . ? F4 P1 F2 90.6(4) . . ? F1 P1 F2 85.7(4) . . ? F10 P2 F9 91.7(5) . . ? F10 P2 F12 90.4(4) . . ? F9 P2 F12 177.4(4) . . ? F10 P2 F7 178.9(5) . . ? F9 P2 F7 89.2(5) . . ? F12 P2 F7 88.7(5) . . ? F10 P2 F11 90.2(3) . . ? F9 P2 F11 91.9(3) . . ? F12 P2 F11 89.8(3) . . ? F7 P2 F11 90.3(3) . . ? F10 P2 F8 91.4(3) . . ? F9 P2 F8 88.3(3) . . ? F12 P2 F8 90.0(3) . . ? F7 P2 F8 88.1(3) . . ? F11 P2 F8 178.4(3) . . ? 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 N2 Ru1 Se1 C6 77.8(2) . . . . ? N1 Ru1 Se1 C6 -6.6(2) . . . . ? C18 Ru1 Se1 C6 -168.4(3) . . . . ? C13 Ru1 Se1 C6 -130.5(3) . . . . ? C17 Ru1 Se1 C6 165.7(3) . . . . ? C14 Ru1 Se1 C6 -102.2(3) . . . . ? C15 Ru1 Se1 C6 -97.6(4) . . . . ? C16 Ru1 Se1 C6 170.0(5) . . . . ? N2 Ru1 Se1 C7 -22.9(2) . . . . ? N1 Ru1 Se1 C7 -107.4(2) . . . . ? C18 Ru1 Se1 C7 90.8(3) . . . . ? C13 Ru1 Se1 C7 128.8(3) . . . . ? C17 Ru1 Se1 C7 65.0(3) . . . . ? C14 Ru1 Se1 C7 157.0(3) . . . . ? C15 Ru1 Se1 C7 161.6(4) . . . . ? C16 Ru1 Se1 C7 69.2(5) . . . . ? N2 Ru1 N1 C1 99.4(5) . . . . ? C18 Ru1 N1 C1 -96.2(8) . . . . ? C13 Ru1 N1 C1 -90.1(5) . . . . ? C17 Ru1 N1 C1 19.3(8) . . . . ? C14 Ru1 N1 C1 -62.4(5) . . . . ? C15 Ru1 N1 C1 -24.9(5) . . . . ? C16 Ru1 N1 C1 5.3(5) . . . . ? Se1 Ru1 N1 C1 -176.2(5) . . . . ? N2 Ru1 N1 C5 -81.9(4) . . . . ? C18 Ru1 N1 C5 82.5(8) . . . . ? C13 Ru1 N1 C5 88.6(5) . . . . ? C17 Ru1 N1 C5 -162.0(5) . . . . ? C14 Ru1 N1 C5 116.3(5) . . . . ? C15 Ru1 N1 C5 153.8(4) . . . . ? C16 Ru1 N1 C5 -176.0(4) . . . . ? Se1 Ru1 N1 C5 2.5(4) . . . . ? N1 Ru1 N2 C12 -78.6(5) . . . . ? C18 Ru1 N2 C12 106.7(5) . . . . ? C13 Ru1 N2 C12 118.0(6) . . . . ? C17 Ru1 N2 C12 76.3(5) . . . . ? C14 Ru1 N2 C12 16.9(10) . . . . ? C15 Ru1 N2 C12 14.2(5) . . . . ? C16 Ru1 N2 C12 39.4(5) . . . . ? Se1 Ru1 N2 C12 -163.2(5) . . . . ? N1 Ru1 N2 C8 101.4(4) . . . . ? C18 Ru1 N2 C8 -73.3(5) . . . . ? C13 Ru1 N2 C8 -62.0(6) . . . . ? C17 Ru1 N2 C8 -103.7(4) . . . . ? C14 Ru1 N2 C8 -163.2(7) . . . . ? C15 Ru1 N2 C8 -165.8(4) . . . . ? C16 Ru1 N2 C8 -140.7(4) . . . . ? Se1 Ru1 N2 C8 16.8(4) . . . . ? C5 N1 C1 C2 -2.2(10) . . . . ? Ru1 N1 C1 C2 176.6(5) . . . . ? N1 C1 C2 C3 0.0(11) . . . . ? C1 C2 C3 C4 0.7(11) . . . . ? C2 C3 C4 C5 0.8(10) . . . . ? C1 N1 C5 C4 3.7(8) . . . . ? Ru1 N1 C5 C4 -175.1(4) . . . . ? C1 N1 C5 C6 -176.1(6) . . . . ? Ru1 N1 C5 C6 5.1(8) . . . . ? C3 C4 C5 N1 -3.0(9) . . . . ? C3 C4 C5 C6 176.8(6) . . . . ? N1 C5 C6 Se1 -11.8(8) . . . . ? C4 C5 C6 Se1 168.4(4) . . . . ? C7 Se1 C6 C5 105.3(5) . . . . ? Ru1 Se1 C6 C5 11.2(5) . . . . ? C6 Se1 C7 C8 -65.3(5) . . . . ? Ru1 Se1 C7 C8 32.4(4) . . . . ? C12 N2 C8 C9 -0.1(8) . . . . ? Ru1 N2 C8 C9 179.9(4) . . . . ? C12 N2 C8 C7 -177.8(5) . . . . ? Ru1 N2 C8 C7 2.2(7) . . . . ? Se1 C7 C8 N2 -27.0(7) . . . . ? Se1 C7 C8 C9 155.4(5) . . . . ? N2 C8 C9 C10 -1.3(9) . . . . ? C7 C8 C9 C10 176.2(6) . . . . ? C8 C9 C10 C11 1.8(10) . . . . ? C9 C10 C11 C12 -0.8(10) . . . . ? C8 N2 C12 C11 1.2(9) . . . . ? Ru1 N2 C12 C11 -178.9(5) . . . . ? C10 C11 C12 N2 -0.7(11) . . . . ? N2 Ru1 C13 C14 -149.2(4) . . . . ? N1 Ru1 C13 C14 50.7(5) . . . . ? C18 Ru1 C13 C14 -132.4(6) . . . . ? C17 Ru1 C13 C14 -103.3(5) . . . . ? C15 Ru1 C13 C14 -30.0(4) . . . . ? C16 Ru1 C13 C14 -66.1(4) . . . . ? Se1 Ru1 C13 C14 133.5(4) . . . . ? N2 Ru1 C13 C18 -16.8(7) . . . . ? N1 Ru1 C13 C18 -176.9(4) . . . . ? C17 Ru1 C13 C18 29.2(4) . . . . ? C14 Ru1 C13 C18 132.4(6) . . . . ? C15 Ru1 C13 C18 102.4(4) . . . . ? C16 Ru1 C13 C18 66.4(4) . . . . ? Se1 Ru1 C13 C18 -94.1(4) . . . . ? C18 C13 C14 C15 1.5(9) . . . . ? Ru1 C13 C14 C15 55.7(5) . . . . ? C18 C13 C14 Ru1 -54.2(5) . . . . ? N2 Ru1 C14 C13 127.2(7) . . . . ? N1 Ru1 C14 C13 -139.5(4) . . . . ? C18 Ru1 C14 C13 29.5(4) . . . . ? C17 Ru1 C14 C13 66.2(4) . . . . ? C15 Ru1 C14 C13 130.9(6) . . . . ? C16 Ru1 C14 C13 102.8(5) . . . . ? Se1 Ru1 C14 C13 -52.7(4) . . . . ? N2 Ru1 C14 C15 -3.6(10) . . . . ? N1 Ru1 C14 C15 89.7(4) . . . . ? C18 Ru1 C14 C15 -101.4(4) . . . . ? C13 Ru1 C14 C15 -130.9(6) . . . . ? C17 Ru1 C14 C15 -64.7(4) . . . . ? C16 Ru1 C14 C15 -28.1(4) . . . . ? Se1 Ru1 C14 C15 176.4(3) . . . . ? C13 C14 C15 C16 -1.8(9) . . . . ? Ru1 C14 C15 C16 53.4(5) . . . . ? C13 C14 C15 Ru1 -55.2(5) . . . . ? N2 Ru1 C15 C16 45.3(5) . . . . ? N1 Ru1 C15 C16 131.8(4) . . . . ? C18 Ru1 C15 C16 -66.0(4) . . . . ? C13 Ru1 C15 C16 -103.8(5) . . . . ? C17 Ru1 C15 C16 -29.1(4) . . . . ? C14 Ru1 C15 C16 -133.3(6) . . . . ? Se1 Ru1 C15 C16 -140.2(4) . . . . ? N2 Ru1 C15 C14 178.6(4) . . . . ? N1 Ru1 C15 C14 -94.9(4) . . . . ? C18 Ru1 C15 C14 67.3(4) . . . . ? C13 Ru1 C15 C14 29.5(4) . . . . ? C17 Ru1 C15 C14 104.2(5) . . . . ? C16 Ru1 C15 C14 133.3(6) . . . . ? Se1 Ru1 C15 C14 -6.9(6) . . . . ? C14 C15 C16 C17 0.3(9) . . . . ? Ru1 C15 C16 C17 53.1(5) . . . . ? C14 C15 C16 Ru1 -52.9(5) . . . . ? N2 Ru1 C16 C15 -143.9(4) . . . . ? N1 Ru1 C16 C15 -57.4(4) . . . . ? C18 Ru1 C16 C15 102.8(5) . . . . ? C13 Ru1 C16 C15 64.9(4) . . . . ? C17 Ru1 C16 C15 132.5(6) . . . . ? C14 Ru1 C16 C15 28.7(4) . . . . ? Se1 Ru1 C16 C15 126.5(5) . . . . ? N2 Ru1 C16 C17 83.6(4) . . . . ? N1 Ru1 C16 C17 170.1(4) . . . . ? C18 Ru1 C16 C17 -29.7(4) . . . . ? C13 Ru1 C16 C17 -67.6(4) . . . . ? C14 Ru1 C16 C17 -103.8(5) . . . . ? C15 Ru1 C16 C17 -132.5(6) . . . . ? Se1 Ru1 C16 C17 -6.0(7) . . . . ? C15 C16 C17 C18 1.4(9) . . . . ? Ru1 C16 C17 C18 55.3(5) . . . . ? C15 C16 C17 Ru1 -53.9(5) . . . . ? N2 Ru1 C17 C18 129.8(4) . . . . ? N1 Ru1 C17 C18 -151.7(5) . . . . ? C13 Ru1 C17 C18 -29.8(4) . . . . ? C14 Ru1 C17 C18 -65.9(4) . . . . ? C15 Ru1 C17 C18 -102.6(5) . . . . ? C16 Ru1 C17 C18 -131.1(6) . . . . ? Se1 Ru1 C17 C18 46.2(4) . . . . ? N2 Ru1 C17 C16 -99.1(4) . . . . ? N1 Ru1 C17 C16 -20.6(7) . . . . ? C18 Ru1 C17 C16 131.1(6) . . . . ? C13 Ru1 C17 C16 101.3(4) . . . . ? C14 Ru1 C17 C16 65.2(4) . . . . ? C15 Ru1 C17 C16 28.5(4) . . . . ? Se1 Ru1 C17 C16 177.3(3) . . . . ? C16 C17 C18 C13 -1.6(9) . . . . ? Ru1 C17 C18 C13 54.4(5) . . . . ? C16 C17 C18 Ru1 -56.0(5) . . . . ? C14 C13 C18 C17 0.1(9) . . . . ? Ru1 C13 C18 C17 -54.7(5) . . . . ? C14 C13 C18 Ru1 54.8(5) . . . . ? N2 Ru1 C18 C17 -57.1(4) . . . . ? N1 Ru1 C18 C17 140.0(7) . . . . ? C13 Ru1 C18 C17 131.7(6) . . . . ? C14 Ru1 C18 C17 103.2(4) . . . . ? C15 Ru1 C18 C17 66.0(4) . . . . ? C16 Ru1 C18 C17 29.7(4) . . . . ? Se1 Ru1 C18 C17 -141.5(4) . . . . ? N2 Ru1 C18 C13 171.2(4) . . . . ? N1 Ru1 C18 C13 8.3(9) . . . . ? C17 Ru1 C18 C13 -131.7(6) . . . . ? C14 Ru1 C18 C13 -28.4(4) . . . . ? C15 Ru1 C18 C13 -65.7(4) . . . . ? C16 Ru1 C18 C13 -101.9(4) . . . . ? Se1 Ru1 C18 C13 86.9(4) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.944 _refine_diff_density_min -0.483 _refine_diff_density_rms 0.112