# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '- 2c.cif' #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author # Name and address of author for correspondence ; Josefina D\'iez Departamento de Qu\'imica Org\'anica e Inorg\'anica Facultad de Qu\'imica Universidad de Oviedo Avda. Juli\'an Claver\'ia, 8 33006 Oviedo Spain ; _publ_contact_author_phone '0034 98 5102960' _publ_contact_author_fax '0034 98 5103446' _publ_contact_author_email elb@uniovi.es _publ_requested_coeditor_name ? _publ_contact_letter ; Oviedo 18/01/2010 Please receive the CIF for compound 2c submitted to be published in Dalton Trans. Thank you very much. J. D\'iez. ; #============================================================================== _publ_section_title ; Antitumor activity of new hydridotris(pyrazolyl)borate ruthenium(II) complexes containing the water-soluble phosphanes 1,3,5-triaza-7-phosphaadamantane (PTA) and 1-methyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.]decane (1-CH3-PTA). ; _publ_section_abstract ; The antitumor activity of a series of half-sandwich ruthenium(II) complexes containing ?3(N,N,N)-hydridotris(pyrazolyl)borate (?3(N,N,N)-Tp) and the water-soluble phosphanes 1,3,5-triaza-7-phosphatricyclo[3.3.1.13,7]decane (PTA) and 1-methyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane (1-CH3-PTA) has been explored. The synthesis and full characterization for the new complexes [RuCl{?3(N,N,N)-Tp}(L)(PTA)] (L = PMe2Ph (1c), PMe3 (1d), P(OMe)3 (1e), P(OPh)3 (1f)), [RuCl{?3(N,N,N)-Tp}(L)(1-CH3-PTA)] (L = PMe2Ph (2c), PMe3 (2d), P(OMe)3 (2e), P(OPh)3 (2f)), [Ru{?3(N,N,N)-Tp}(NCMe)(PPh3)(PTA)][CF3SO3] (5) and [Ru{?3(N,N,N)-Tp}(NCMe)(PPh3)(1-CH3-PTA)][CF3SO3]2 (6) are also reported. Single crystal X-ray diffraction analysis for complex 2c.2NCMe has been performed. ; # The loop structure below should contain the names and addresses of all #authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address A.Garcia-Fernandez ; Departamento de Qu\'imica Org\'anica e Inorg\'anica Facultad de Qu\'imica Universidad de Oviedo Avda. Juli\'an Claver\'ia, 8 33006 Oviedo Spain ; J.Diez ; Departamento de Qu\'imica Org\'anica e Inorg\'anica Facultad de Qu\'imica Universidad de Oviedo Avda. Juli\'an Claver\'ia, 8 33006 Oviedo Spain ; 'A. Manteca' ; Departamento de Biolog\'ia Funcional \'Area de Microbiolog\'ia Universidad de Oviedo 33006 Oviedo Spain ; J.Sanchez ; Departamento de Biolog\'ia Funcional \'Area de Microbiolog\'ia Universidad de Oviedo 33006 Oviedo Spain ; R.Garcia-Navas ; Centro de Investigaci\'on del Cancer, I. de Biolog\'ia Molecular y Celular del Cancer CSIC-Universidad de Salamanca 37007 Salamanca Spain ; ; B.G.Sierra ; ; Centro de Investigaci\'on del Cancer, Instituto de Biolog\'ia Molecular y Celular del Cancer CSIC-Universidad de Salamanca 37007 Salamanca Spain ; 'F. Mollinedo' ; Centro de Investigaci\'on del Cancer, Instituto de Biolog\'ia Molecular y Celular del Cancer CSIC-Universidad de Salamanca 37007 Salamanca Spain ; 'M. P Gamasa' ; Departamento de Qu\'imica Org\'anica e Inorg\'anica Facultad de Qu\'imica Universidad de Oviedo Avda. Juli\'an Claver\'ia, 8 33006 Oviedo Spain ; 'E. Lastra' ; Departamento de Qu\'imica Org\'anica e Inorg\'anica Facultad de Qu\'imica Universidad de Oviedo Avda. Juli\'an Claver\'ia, 8 33006 Oviedo Spain ; _publ_contact_author_name 'Elena Lastra' #=============================================================================== data_2c _database_code_depnum_ccdc_archive 'CCDC 763580' #TrackingRef '- 2c.cif' #=============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H36 B Cl N9 P2 Ru, C F3 O3 S, 2(C2 H3 N)' _chemical_formula_sum 'C29 H42 B Cl F3 N11 O3 P2 Ru S' _chemical_formula_weight 891.07 _chemical_compound_source synthesis 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' O O 0.0106 0.0060 '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' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.8579(10) _cell_length_b 13.2648(1) _cell_length_c 14.3777(1) _cell_angle_alpha 62.978(4) _cell_angle_beta 76.385(3) _cell_angle_gamma 76.013(4) _cell_volume 1934.15(16) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6894 _cell_measurement_theta_min 1.018 _cell_measurement_theta_max 25.350 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 912 _exptl_absorpt_coefficient_mu 0.673 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.959 _exptl_absorpt_correction_T_max 1.070 _exptl_absorpt_process_details ; R.H. Blessing, Acta Cryst. (1995), A51, 33-38 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30790 _diffrn_reflns_av_R_equivalents 0.0258 _diffrn_reflns_av_sigmaI/netI 0.0280 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.61 _diffrn_reflns_theta_max 25.24 _reflns_number_total 6808 _reflns_number_gt 6123 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker, 2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowki & Minor 1997)' _computing_data_reduction 'HKL Denzo and scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'DIRDIF, 1999' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2007)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0764P)^2^+1.1361P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6808 _refine_ls_number_parameters 593 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0424 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.1237 _refine_ls_wR_factor_gt 0.1000 _refine_ls_goodness_of_fit_ref 1.209 _refine_ls_restrained_S_all 1.209 _refine_ls_shift/su_max 0.002 _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 1.0530(2) 1.3116(2) -0.0256(2) 0.0209(6) Uani 1 1 d . . . C2 C 1.1253(2) 1.1549(3) 0.1694(2) 0.0244(6) Uani 1 1 d . . . C3 C 1.0145(2) 1.0871(2) 0.0616(2) 0.0237(6) Uani 1 1 d . . . C4 C 1.2615(2) 1.2259(3) 0.0076(2) 0.0253(6) Uani 1 1 d . . . C5 C 1.2236(3) 1.0345(3) 0.0786(3) 0.0271(6) Uani 1 1 d . . . C6 C 1.1646(3) 1.1618(3) -0.0874(2) 0.0244(6) Uani 1 1 d . . . C7 C 1.2156(3) 1.3564(3) -0.1737(3) 0.0303(7) Uani 1 1 d . . . C8 C 0.7124(3) 1.0719(3) 0.1493(4) 0.0463(10) Uani 1 1 d . . . H8A H 0.6451 1.0639 0.1259 0.069 Uiso 1 1 calc R . . H8B H 0.7147 1.0191 0.2237 0.069 Uiso 1 1 calc R . . H8C H 0.7851 1.0539 0.1067 0.069 Uiso 1 1 calc R . . C9 C 0.6815(3) 1.2984(4) -0.0051(3) 0.0482(10) Uani 1 1 d . . . H9A H 0.6188 1.2733 -0.0195 0.072 Uiso 1 1 calc R . . H9B H 0.7554 1.2846 -0.0485 0.072 Uiso 1 1 calc R . . H9C H 0.6612 1.3804 -0.0221 0.072 Uiso 1 1 calc R . . C10 C 0.5481(3) 1.2320(3) 0.2024(2) 0.0264(6) Uani 1 1 d . . . C11 C 0.5282(3) 1.1671(3) 0.3112(3) 0.0344(7) Uani 1 1 d . . . C12 C 0.4162(3) 1.1746(3) 0.3669(3) 0.0444(9) Uani 1 1 d . . . C13 C 0.3240(3) 1.2487(3) 0.3152(3) 0.0446(9) Uani 1 1 d . . . C14 C 0.3432(3) 1.3143(3) 0.2084(3) 0.0413(8) Uani 1 1 d . . . C15 C 0.4547(3) 1.3060(3) 0.1517(3) 0.0342(7) Uani 1 1 d . . . C16 C 0.8725(3) 1.0088(3) 0.3462(3) 0.0321(7) Uani 1 1 d . . . C17 C 0.8779(3) 0.9425(3) 0.4526(3) 0.0401(8) Uani 1 1 d . . . C18 C 0.8515(3) 1.0185(3) 0.4969(3) 0.0371(8) Uani 1 1 d . . . C19 C 1.0132(3) 1.4035(2) 0.2112(3) 0.0245(6) Uani 1 1 d . . . C20 C 1.0393(3) 1.4281(3) 0.2877(3) 0.0311(7) Uani 1 1 d . . . C21 C 0.9718(3) 1.3662(3) 0.3792(3) 0.0289(7) Uani 1 1 d . . . C22 C 0.5969(3) 1.4240(3) 0.2535(3) 0.0280(6) Uani 1 1 d . . . C23 C 0.5387(3) 1.4451(3) 0.3404(3) 0.0373(8) Uani 1 1 d . . . C24 C 0.6046(3) 1.3738(3) 0.4194(3) 0.0351(7) Uani 1 1 d . . . C25 C 0.7471(3) 0.3222(3) 0.7213(2) 0.0312(7) Uani 1 1 d . . . C26 C 0.2226(4) 0.3942(4) 0.5194(4) 0.0694(14) Uani 1 1 d . . . H26A H 0.2496 0.4053 0.4460 0.104 Uiso 1 1 calc R . . H26B H 0.2471 0.4525 0.5312 0.104 Uiso 1 1 calc R . . H26C H 0.1367 0.4013 0.5337 0.104 Uiso 1 1 calc R . . C27 C 0.2726(4) 0.2828(4) 0.5886(3) 0.0534(10) Uani 1 1 d . . . C28 C 0.5953(4) 0.0657(4) 0.7048(3) 0.0560(10) Uani 1 1 d . . . H28A H 0.6669 0.1008 0.6790 0.084 Uiso 1 1 calc R . . H28B H 0.5486 0.0952 0.6473 0.084 Uiso 1 1 calc R . . H28C H 0.6165 -0.0176 0.7303 0.084 Uiso 1 1 calc R . . C29 C 0.5274(3) 0.0932(4) 0.7900(3) 0.0482(9) Uani 1 1 d . . . N1 N 1.1728(2) 1.2656(2) -0.06984(19) 0.0224(5) Uani 1 1 d . . . N2 N 1.2331(2) 1.1282(2) 0.10301(19) 0.0252(5) Uani 1 1 d . . . N3 N 1.1355(2) 1.0673(2) 0.0094(2) 0.0249(5) Uani 1 1 d . . . N4 N 0.8442(2) 1.1194(2) 0.32659(19) 0.0242(5) Uani 1 1 d . . . N5 N 0.8313(2) 1.1257(2) 0.42103(19) 0.0277(5) Uani 1 1 d . . . N6 N 0.9350(2) 1.3318(2) 0.25302(18) 0.0204(5) Uani 1 1 d . . . N7 N 0.9096(2) 1.3085(2) 0.35846(19) 0.0253(5) Uani 1 1 d . . . N8 N 0.6903(2) 1.3443(2) 0.27816(18) 0.0220(5) Uani 1 1 d . . . N9 N 0.6957(2) 1.3128(2) 0.38193(19) 0.0267(5) Uani 1 1 d . . . N10 N 0.3103(6) 0.1947(5) 0.6415(5) 0.1090(19) Uani 1 1 d . . . N11 N 0.4752(3) 0.1139(4) 0.8572(4) 0.0725(13) Uani 1 1 d . . . O1 O 0.9269(2) 0.2498(3) 0.8140(2) 0.0623(9) Uani 1 1 d . . . O2 O 0.9530(2) 0.3584(3) 0.6236(2) 0.0526(7) Uani 1 1 d . . . O3 O 0.9102(3) 0.1642(2) 0.7021(2) 0.0565(8) Uani 1 1 d . . . F1 F 0.72322(18) 0.41652(16) 0.73799(16) 0.0411(5) Uani 1 1 d . . . F2 F 0.68388(18) 0.24595(19) 0.79950(18) 0.0474(5) Uani 1 1 d . . . F3 F 0.7076(2) 0.3493(2) 0.63178(18) 0.0519(6) Uani 1 1 d . . . P1 P 0.99291(6) 1.20518(6) 0.10341(5) 0.01842(17) Uani 1 1 d . . . P2 P 0.69809(6) 1.21881(7) 0.13340(6) 0.02517(19) Uani 1 1 d . . . Cl1 Cl 0.81259(6) 1.45922(6) 0.04179(5) 0.02532(17) Uani 1 1 d . . . Ru1 Ru 0.829749(17) 1.271967(17) 0.190527(16) 0.01831(11) Uani 1 1 d . . . B1 B 0.8081(3) 1.2409(3) 0.4281(3) 0.0277(7) Uani 1 1 d . . . S1 S 0.90306(7) 0.26684(7) 0.71422(6) 0.0347(2) Uani 1 1 d . . . H1A H 0.999(3) 1.330(3) -0.076(3) 0.038(10) Uiso 1 1 d . . . H1B H 1.061(3) 1.380(3) -0.018(2) 0.023(8) Uiso 1 1 d . . . H1B1 H 0.804(3) 1.220(3) 0.522(2) 0.024(8) Uiso 1 1 d . . . H2A H 1.114(3) 1.085(3) 0.234(3) 0.024(8) Uiso 1 1 d . . . H2B H 1.140(3) 1.210(3) 0.191(2) 0.024(8) Uiso 1 1 d . . . H3A H 1.002(3) 1.013(3) 0.125(3) 0.028(8) Uiso 1 1 d . . . H3B H 0.958(3) 1.102(2) 0.015(2) 0.014(7) Uiso 1 1 d . . . H4A H 1.262(3) 1.293(3) 0.021(3) 0.028(8) Uiso 1 1 d . . . H4B H 1.339(3) 1.205(3) -0.038(3) 0.029(8) Uiso 1 1 d . . . H5A H 1.201(3) 0.973(3) 0.142(3) 0.040(10) Uiso 1 1 d . . . H5B H 1.295(3) 1.016(3) 0.041(3) 0.027(8) Uiso 1 1 d . . . H6A H 1.237(3) 1.142(3) -0.123(2) 0.017(7) Uiso 1 1 d . . . H7A H 1.223(3) 1.414(3) -0.163(3) 0.034(10) Uiso 1 1 d . . . H7B H 1.292(3) 1.323(3) -0.199(3) 0.028(8) Uiso 1 1 d . . . H7C H 1.155(3) 1.377(3) -0.224(3) 0.027(8) Uiso 1 1 d . . . H11 H 0.587(3) 1.124(3) 0.341(3) 0.035(10) Uiso 1 1 d . . . H12 H 0.406(4) 1.136(4) 0.436(4) 0.060(13) Uiso 1 1 d . . . H13 H 0.243(4) 1.265(4) 0.354(4) 0.066(13) Uiso 1 1 d . . . H14 H 0.281(4) 1.365(3) 0.178(3) 0.044(11) Uiso 1 1 d . . . H15 H 0.462(4) 1.350(4) 0.076(4) 0.058(12) Uiso 1 1 d . . . H16 H 0.891(3) 0.980(3) 0.294(3) 0.037(10) Uiso 1 1 d . . . H17 H 0.896(4) 0.863(4) 0.480(4) 0.066(14) Uiso 1 1 d . . . H18 H 0.850(3) 1.010(3) 0.560(3) 0.023(8) Uiso 1 1 d . . . H19 H 1.044(3) 1.424(3) 0.146(3) 0.023(8) Uiso 1 1 d . . . H20 H 1.090(4) 1.480(4) 0.278(3) 0.048(11) Uiso 1 1 d . . . H21 H 0.964(3) 1.361(3) 0.448(3) 0.032(9) Uiso 1 1 d . . . H22 H 0.580(3) 1.458(3) 0.185(3) 0.034(9) Uiso 1 1 d . . . H23 H 0.465(4) 1.495(4) 0.343(3) 0.048(11) Uiso 1 1 d . . . H24 H 0.595(3) 1.363(3) 0.488(3) 0.041(10) Uiso 1 1 d . . . H6B H 1.109(3) 1.184(3) -0.129(3) 0.021(8) Uiso 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 0.0207(14) 0.0182(13) 0.0235(14) -0.0112(11) -0.0002(11) -0.0005(11) C2 0.0210(14) 0.0266(15) 0.0250(15) -0.0110(13) -0.0041(11) -0.0017(11) C3 0.0200(14) 0.0233(14) 0.0326(16) -0.0172(13) 0.0001(12) -0.0043(11) C4 0.0180(14) 0.0287(15) 0.0332(16) -0.0166(13) -0.0048(12) -0.0024(11) C5 0.0220(15) 0.0235(15) 0.0356(17) -0.0150(14) -0.0030(13) 0.0007(12) C6 0.0229(15) 0.0276(15) 0.0285(15) -0.0193(13) -0.0014(13) -0.0008(12) C7 0.0326(17) 0.0253(16) 0.0287(16) -0.0120(13) 0.0062(13) -0.0064(13) C8 0.0287(17) 0.051(2) 0.081(3) -0.051(2) 0.0067(17) -0.0106(16) C9 0.0360(19) 0.089(3) 0.0331(18) -0.032(2) 0.0010(15) -0.0256(19) C10 0.0219(14) 0.0317(16) 0.0319(16) -0.0192(13) 0.0019(12) -0.0087(12) C11 0.0286(17) 0.0344(17) 0.0391(19) -0.0166(15) 0.0009(14) -0.0064(14) C12 0.043(2) 0.046(2) 0.040(2) -0.0203(18) 0.0111(17) -0.0128(17) C13 0.0247(17) 0.054(2) 0.058(2) -0.033(2) 0.0107(16) -0.0094(16) C14 0.0251(16) 0.048(2) 0.058(2) -0.0299(19) -0.0065(16) -0.0019(15) C15 0.0290(16) 0.0441(19) 0.0362(18) -0.0212(16) -0.0036(14) -0.0100(14) C16 0.0311(16) 0.0233(15) 0.0362(18) -0.0116(14) 0.0039(13) -0.0050(12) C17 0.043(2) 0.0228(16) 0.0371(18) -0.0025(14) 0.0021(15) -0.0028(14) C18 0.0348(18) 0.0390(19) 0.0219(17) -0.0024(14) -0.0010(13) -0.0028(14) C19 0.0214(14) 0.0217(14) 0.0302(16) -0.0114(12) -0.0041(12) -0.0014(11) C20 0.0280(16) 0.0296(16) 0.0446(19) -0.0215(15) -0.0102(14) -0.0030(13) C21 0.0248(15) 0.0365(17) 0.0326(17) -0.0216(14) -0.0102(13) 0.0026(12) C22 0.0232(15) 0.0292(15) 0.0379(18) -0.0214(14) -0.0066(13) 0.0016(12) C23 0.0234(16) 0.046(2) 0.049(2) -0.0322(17) -0.0051(14) 0.0069(14) C24 0.0242(15) 0.053(2) 0.0353(18) -0.0307(16) 0.0020(13) -0.0010(14) C25 0.0364(17) 0.0310(16) 0.0321(17) -0.0178(14) -0.0124(13) 0.0010(13) C26 0.056(3) 0.058(3) 0.061(3) 0.000(2) -0.005(2) -0.006(2) C27 0.061(3) 0.051(2) 0.044(2) -0.0158(19) -0.0102(19) -0.008(2) C28 0.056(2) 0.059(3) 0.055(2) -0.032(2) -0.004(2) 0.001(2) C29 0.0296(18) 0.058(2) 0.069(3) -0.039(2) 0.0039(18) -0.0126(17) N1 0.0200(12) 0.0216(12) 0.0259(12) -0.0132(10) 0.0030(9) -0.0033(9) N2 0.0179(11) 0.0275(13) 0.0300(13) -0.0139(11) -0.0022(10) -0.0010(9) N3 0.0212(12) 0.0234(12) 0.0324(13) -0.0165(11) 0.0009(10) -0.0026(10) N4 0.0205(12) 0.0279(13) 0.0232(12) -0.0113(10) 0.0011(9) -0.0048(10) N5 0.0259(13) 0.0318(14) 0.0196(12) -0.0077(10) 0.0002(10) -0.0043(10) N6 0.0219(12) 0.0229(12) 0.0195(11) -0.0120(10) -0.0013(9) -0.0043(9) N7 0.0223(12) 0.0311(13) 0.0254(13) -0.0156(11) -0.0028(10) -0.0022(10) N8 0.0216(12) 0.0239(12) 0.0220(12) -0.0128(10) -0.0010(9) -0.0018(9) N9 0.0219(12) 0.0350(14) 0.0270(13) -0.0182(11) -0.0011(10) -0.0029(10) N10 0.130(5) 0.073(3) 0.093(4) -0.010(3) -0.045(4) 0.015(3) N11 0.0351(19) 0.119(4) 0.096(3) -0.079(3) 0.013(2) -0.022(2) O1 0.0329(14) 0.110(3) 0.0361(14) -0.0301(16) -0.0122(11) 0.0089(15) O2 0.0500(16) 0.0601(17) 0.0405(14) -0.0167(13) 0.0081(12) -0.0196(13) O3 0.0629(18) 0.0373(14) 0.0484(16) -0.0162(12) 0.0017(13) 0.0154(13) F1 0.0531(12) 0.0315(10) 0.0433(11) -0.0220(9) -0.0148(9) 0.0056(9) F2 0.0373(11) 0.0507(12) 0.0605(14) -0.0310(11) 0.0045(10) -0.0138(10) F3 0.0540(13) 0.0643(14) 0.0527(13) -0.0379(12) -0.0314(11) 0.0139(11) P1 0.0175(3) 0.0175(3) 0.0214(4) -0.0103(3) -0.0009(3) -0.0022(3) P2 0.0209(4) 0.0334(4) 0.0293(4) -0.0206(3) 0.0021(3) -0.0088(3) Cl1 0.0278(4) 0.0201(3) 0.0247(4) -0.0078(3) -0.0039(3) -0.0011(3) Ru1 0.01795(15) 0.01807(16) 0.02067(16) -0.01069(11) -0.00091(10) -0.00252(10) B1 0.0249(17) 0.0362(19) 0.0211(16) -0.0133(14) 0.0014(13) -0.0049(14) S1 0.0291(4) 0.0412(5) 0.0257(4) -0.0112(3) -0.0042(3) 0.0028(3) _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 N1 1.517(3) . ? C1 P1 1.851(3) . ? C1 H1A 0.99(4) . ? C1 H1B 1.00(3) . ? C2 N2 1.478(4) . ? C2 P1 1.852(3) . ? C2 H2A 0.98(3) . ? C2 H2B 0.98(3) . ? C3 N3 1.476(4) . ? C3 P1 1.863(3) . ? C3 H3A 1.01(3) . ? C3 H3B 0.99(3) . ? C4 N2 1.433(4) . ? C4 N1 1.541(4) . ? C4 H4A 0.99(4) . ? C4 H4B 1.06(3) . ? C5 N3 1.465(4) . ? C5 N2 1.470(4) . ? C5 H5A 0.94(4) . ? C5 H5B 0.94(4) . ? C6 N3 1.423(4) . ? C6 N1 1.536(4) . ? C6 H6A 0.94(3) . ? C6 H6B 0.90(3) . ? C7 N1 1.498(4) . ? C7 H7A 0.88(4) . ? C7 H7B 0.98(4) . ? C7 H7C 1.04(3) . ? C8 P2 1.825(4) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 P2 1.814(4) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C15 1.388(5) . ? C10 C11 1.395(5) . ? C10 P2 1.831(3) . ? C11 C12 1.387(5) . ? C11 H11 0.85(4) . ? C12 C13 1.383(6) . ? C12 H12 0.88(5) . ? C13 C14 1.373(6) . ? C13 H13 1.01(5) . ? C14 C15 1.389(5) . ? C14 H14 0.91(4) . ? C15 H15 0.97(4) . ? C16 N4 1.331(4) . ? C16 C17 1.384(5) . ? C16 H16 0.95(4) . ? C17 C18 1.362(5) . ? C17 H17 0.93(5) . ? C18 N5 1.349(4) . ? C18 H18 0.85(3) . ? C19 N6 1.330(4) . ? C19 C20 1.395(4) . ? C19 H19 0.87(3) . ? C20 C21 1.373(5) . ? C20 H20 0.97(4) . ? C21 N7 1.343(4) . ? C21 H21 0.94(4) . ? C22 N8 1.322(4) . ? C22 C23 1.391(5) . ? C22 H22 0.93(4) . ? C23 C24 1.371(5) . ? C23 H23 0.97(4) . ? C24 N9 1.346(4) . ? C24 H24 0.92(4) . ? C25 F1 1.332(4) . ? C25 F2 1.336(4) . ? C25 F3 1.337(4) . ? C25 S1 1.814(3) . ? C26 C27 1.430(6) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 N10 1.115(6) . ? C28 C29 1.442(6) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 N11 1.126(5) . ? N4 N5 1.369(3) . ? N4 Ru1 2.085(2) . ? N5 B1 1.531(5) . ? N6 N7 1.374(3) . ? N6 Ru1 2.156(2) . ? N7 B1 1.547(4) . ? N8 N9 1.368(3) . ? N8 Ru1 2.143(2) . ? N9 B1 1.534(4) . ? O1 S1 1.433(3) . ? O2 S1 1.439(3) . ? O3 S1 1.429(3) . ? P1 Ru1 2.2662(7) . ? P2 Ru1 2.2959(8) . ? Cl1 Ru1 2.4327(7) . ? B1 H1B1 1.24(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 P1 112.82(18) . . ? N1 C1 H1A 107(2) . . ? P1 C1 H1A 107(2) . . ? N1 C1 H1B 107.7(18) . . ? P1 C1 H1B 109.4(18) . . ? H1A C1 H1B 113(3) . . ? N2 C2 P1 113.0(2) . . ? N2 C2 H2A 108.0(19) . . ? P1 C2 H2A 108.6(19) . . ? N2 C2 H2B 107.7(19) . . ? P1 C2 H2B 112.5(19) . . ? H2A C2 H2B 107(3) . . ? N3 C3 P1 111.90(19) . . ? N3 C3 H3A 105.9(19) . . ? P1 C3 H3A 110.5(19) . . ? N3 C3 H3B 109.8(16) . . ? P1 C3 H3B 111.6(17) . . ? H3A C3 H3B 107(2) . . ? N2 C4 N1 112.2(2) . . ? N2 C4 H4A 111.9(19) . . ? N1 C4 H4A 106(2) . . ? N2 C4 H4B 111.2(18) . . ? N1 C4 H4B 100.7(18) . . ? H4A C4 H4B 114(3) . . ? N3 C5 N2 112.8(2) . . ? N3 C5 H5A 107(2) . . ? N2 C5 H5A 109(2) . . ? N3 C5 H5B 105(2) . . ? N2 C5 H5B 109(2) . . ? H5A C5 H5B 114(3) . . ? N3 C6 N1 111.8(2) . . ? N3 C6 H6A 110.6(18) . . ? N1 C6 H6A 107.8(18) . . ? N3 C6 H6B 110(2) . . ? N1 C6 H6B 108(2) . . ? H6A C6 H6B 109(3) . . ? N1 C7 H7A 108(2) . . ? N1 C7 H7B 107(2) . . ? H7A C7 H7B 110(3) . . ? N1 C7 H7C 106.7(18) . . ? H7A C7 H7C 114(3) . . ? H7B C7 H7C 111(3) . . ? P2 C8 H8A 109.5 . . ? P2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? P2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? P2 C9 H9A 109.5 . . ? P2 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? P2 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C15 C10 C11 118.9(3) . . ? C15 C10 P2 122.9(2) . . ? C11 C10 P2 118.2(2) . . ? C12 C11 C10 120.3(3) . . ? C12 C11 H11 122(3) . . ? C10 C11 H11 118(3) . . ? C13 C12 C11 120.2(4) . . ? C13 C12 H12 120(3) . . ? C11 C12 H12 119(3) . . ? C14 C13 C12 119.9(3) . . ? C14 C13 H13 117(3) . . ? C12 C13 H13 123(3) . . ? C13 C14 C15 120.4(3) . . ? C13 C14 H14 117(3) . . ? C15 C14 H14 123(3) . . ? C10 C15 C14 120.4(3) . . ? C10 C15 H15 123(3) . . ? C14 C15 H15 117(3) . . ? N4 C16 C17 110.4(3) . . ? N4 C16 H16 124(2) . . ? C17 C16 H16 125(2) . . ? C18 C17 C16 105.1(3) . . ? C18 C17 H17 134(3) . . ? C16 C17 H17 121(3) . . ? N5 C18 C17 109.2(3) . . ? N5 C18 H18 119(2) . . ? C17 C18 H18 132(2) . . ? N6 C19 C20 111.0(3) . . ? N6 C19 H19 120(2) . . ? C20 C19 H19 129(2) . . ? C21 C20 C19 104.5(3) . . ? C21 C20 H20 128(2) . . ? C19 C20 H20 128(2) . . ? N7 C21 C20 109.1(3) . . ? N7 C21 H21 121(2) . . ? C20 C21 H21 130(2) . . ? N8 C22 C23 110.8(3) . . ? N8 C22 H22 120(2) . . ? C23 C22 H22 130(2) . . ? C24 C23 C22 104.5(3) . . ? C24 C23 H23 129(2) . . ? C22 C23 H23 126(2) . . ? N9 C24 C23 109.0(3) . . ? N9 C24 H24 120(3) . . ? C23 C24 H24 131(2) . . ? F1 C25 F2 107.3(3) . . ? F1 C25 F3 107.2(3) . . ? F2 C25 F3 107.3(3) . . ? F1 C25 S1 111.5(2) . . ? F2 C25 S1 111.8(2) . . ? F3 C25 S1 111.6(2) . . ? C27 C26 H26A 109.5 . . ? C27 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C27 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N10 C27 C26 178.2(6) . . ? C29 C28 H28A 109.5 . . ? C29 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C29 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N11 C29 C28 179.2(6) . . ? C7 N1 C1 109.6(2) . . ? C7 N1 C6 108.5(2) . . ? C1 N1 C6 110.1(2) . . ? C7 N1 C4 110.0(2) . . ? C1 N1 C4 110.8(2) . . ? C6 N1 C4 107.7(2) . . ? C4 N2 C5 110.2(2) . . ? C4 N2 C2 112.8(2) . . ? C5 N2 C2 110.8(2) . . ? C6 N3 C5 109.9(2) . . ? C6 N3 C3 113.3(2) . . ? C5 N3 C3 112.6(2) . . ? C16 N4 N5 106.8(2) . . ? C16 N4 Ru1 134.8(2) . . ? N5 N4 Ru1 118.21(18) . . ? C18 N5 N4 108.4(3) . . ? C18 N5 B1 129.7(3) . . ? N4 N5 B1 121.7(2) . . ? C19 N6 N7 106.2(2) . . ? C19 N6 Ru1 135.0(2) . . ? N7 N6 Ru1 118.02(17) . . ? C21 N7 N6 109.3(2) . . ? C21 N7 B1 130.3(3) . . ? N6 N7 B1 119.7(2) . . ? C22 N8 N9 106.8(2) . . ? C22 N8 Ru1 134.4(2) . . ? N9 N8 Ru1 118.65(17) . . ? C24 N9 N8 108.8(2) . . ? C24 N9 B1 130.2(3) . . ? N8 N9 B1 119.4(2) . . ? C1 P1 C2 98.69(13) . . ? C1 P1 C3 96.23(13) . . ? C2 P1 C3 96.93(14) . . ? C1 P1 Ru1 116.14(9) . . ? C2 P1 Ru1 114.80(10) . . ? C3 P1 Ru1 128.57(9) . . ? C9 P2 C8 100.9(2) . . ? C9 P2 C10 103.88(16) . . ? C8 P2 C10 98.37(15) . . ? C9 P2 Ru1 116.31(12) . . ? C8 P2 Ru1 121.11(13) . . ? C10 P2 Ru1 113.44(10) . . ? N4 Ru1 N8 89.08(9) . . ? N4 Ru1 N6 86.46(9) . . ? N8 Ru1 N6 81.68(9) . . ? N4 Ru1 P1 91.25(7) . . ? N8 Ru1 P1 172.61(7) . . ? N6 Ru1 P1 90.97(6) . . ? N4 Ru1 P2 94.03(7) . . ? N8 Ru1 P2 91.34(7) . . ? N6 Ru1 P2 172.99(6) . . ? P1 Ru1 P2 96.01(3) . . ? N4 Ru1 Cl1 174.67(7) . . ? N8 Ru1 Cl1 87.29(7) . . ? N6 Ru1 Cl1 89.15(6) . . ? P1 Ru1 Cl1 91.84(3) . . ? P2 Ru1 Cl1 89.96(3) . . ? N5 B1 N9 109.8(3) . . ? N5 B1 N7 108.8(2) . . ? N9 B1 N7 106.5(2) . . ? N5 B1 H1B1 107.2(15) . . ? N9 B1 H1B1 113.8(15) . . ? N7 B1 H1B1 110.6(15) . . ? O3 S1 O1 115.06(19) . . ? O3 S1 O2 115.53(17) . . ? O1 S1 O2 115.5(2) . . ? O3 S1 C25 103.24(16) . . ? O1 S1 C25 102.01(15) . . ? O2 S1 C25 102.62(16) . . ? 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 C15 C10 C11 C12 1.6(5) . . . . ? P2 C10 C11 C12 179.7(3) . . . . ? C10 C11 C12 C13 -1.6(6) . . . . ? C11 C12 C13 C14 0.6(6) . . . . ? C12 C13 C14 C15 0.5(6) . . . . ? C11 C10 C15 C14 -0.6(5) . . . . ? P2 C10 C15 C14 -178.6(3) . . . . ? C13 C14 C15 C10 -0.5(5) . . . . ? N4 C16 C17 C18 -0.1(4) . . . . ? C16 C17 C18 N5 -0.1(4) . . . . ? N6 C19 C20 C21 0.2(3) . . . . ? C19 C20 C21 N7 0.0(3) . . . . ? N8 C22 C23 C24 1.0(4) . . . . ? C22 C23 C24 N9 -0.8(4) . . . . ? P1 C1 N1 C7 -179.8(2) . . . . ? P1 C1 N1 C6 60.9(3) . . . . ? P1 C1 N1 C4 -58.1(3) . . . . ? N3 C6 N1 C7 174.3(2) . . . . ? N3 C6 N1 C1 -65.7(3) . . . . ? N3 C6 N1 C4 55.2(3) . . . . ? N2 C4 N1 C7 -171.9(2) . . . . ? N2 C4 N1 C1 66.7(3) . . . . ? N2 C4 N1 C6 -53.8(3) . . . . ? N1 C4 N2 C5 55.5(3) . . . . ? N1 C4 N2 C2 -68.9(3) . . . . ? N3 C5 N2 C4 -57.9(3) . . . . ? N3 C5 N2 C2 67.7(3) . . . . ? P1 C2 N2 C4 61.9(3) . . . . ? P1 C2 N2 C5 -62.1(3) . . . . ? N1 C6 N3 C5 -58.3(3) . . . . ? N1 C6 N3 C3 68.6(3) . . . . ? N2 C5 N3 C6 59.3(3) . . . . ? N2 C5 N3 C3 -68.0(3) . . . . ? P1 C3 N3 C6 -64.7(3) . . . . ? P1 C3 N3 C5 60.8(3) . . . . ? C17 C16 N4 N5 0.2(4) . . . . ? C17 C16 N4 Ru1 174.9(2) . . . . ? C17 C18 N5 N4 0.2(4) . . . . ? C17 C18 N5 B1 -174.6(3) . . . . ? C16 N4 N5 C18 -0.3(3) . . . . ? Ru1 N4 N5 C18 -176.0(2) . . . . ? C16 N4 N5 B1 175.1(3) . . . . ? Ru1 N4 N5 B1 -0.7(3) . . . . ? C20 C19 N6 N7 -0.3(3) . . . . ? C20 C19 N6 Ru1 168.8(2) . . . . ? C20 C21 N7 N6 -0.1(3) . . . . ? C20 C21 N7 B1 -170.0(3) . . . . ? C19 N6 N7 C21 0.2(3) . . . . ? Ru1 N6 N7 C21 -171.02(19) . . . . ? C19 N6 N7 B1 171.4(3) . . . . ? Ru1 N6 N7 B1 0.1(3) . . . . ? C23 C22 N8 N9 -0.8(4) . . . . ? C23 C22 N8 Ru1 -175.2(2) . . . . ? C23 C24 N9 N8 0.3(4) . . . . ? C23 C24 N9 B1 165.7(3) . . . . ? C22 N8 N9 C24 0.3(3) . . . . ? Ru1 N8 N9 C24 175.7(2) . . . . ? C22 N8 N9 B1 -166.9(3) . . . . ? Ru1 N8 N9 B1 8.5(3) . . . . ? N1 C1 P1 C2 46.9(2) . . . . ? N1 C1 P1 C3 -51.1(2) . . . . ? N1 C1 P1 Ru1 170.08(15) . . . . ? N2 C2 P1 C1 -47.4(2) . . . . ? N2 C2 P1 C3 50.0(2) . . . . ? N2 C2 P1 Ru1 -171.55(17) . . . . ? N3 C3 P1 C1 51.0(2) . . . . ? N3 C3 P1 C2 -48.6(2) . . . . ? N3 C3 P1 Ru1 -178.17(14) . . . . ? C15 C10 P2 C9 -10.2(3) . . . . ? C11 C10 P2 C9 171.8(3) . . . . ? C15 C10 P2 C8 -113.7(3) . . . . ? C11 C10 P2 C8 68.3(3) . . . . ? C15 C10 P2 Ru1 117.0(2) . . . . ? C11 C10 P2 Ru1 -61.0(3) . . . . ? C16 N4 Ru1 N8 147.2(3) . . . . ? N5 N4 Ru1 N8 -38.6(2) . . . . ? C16 N4 Ru1 N6 -131.1(3) . . . . ? N5 N4 Ru1 N6 43.1(2) . . . . ? C16 N4 Ru1 P1 -40.2(3) . . . . ? N5 N4 Ru1 P1 134.03(19) . . . . ? C16 N4 Ru1 P2 55.9(3) . . . . ? N5 N4 Ru1 P2 -129.86(19) . . . . ? C16 N4 Ru1 Cl1 -165.6(5) . . . . ? N5 N4 Ru1 Cl1 8.6(8) . . . . ? C22 N8 Ru1 N4 -151.2(3) . . . . ? N9 N8 Ru1 N4 34.9(2) . . . . ? C22 N8 Ru1 N6 122.2(3) . . . . ? N9 N8 Ru1 N6 -51.6(2) . . . . ? C22 N8 Ru1 P1 116.1(5) . . . . ? N9 N8 Ru1 P1 -57.7(6) . . . . ? C22 N8 Ru1 P2 -57.2(3) . . . . ? N9 N8 Ru1 P2 128.95(19) . . . . ? C22 N8 Ru1 Cl1 32.7(3) . . . . ? N9 N8 Ru1 Cl1 -141.15(19) . . . . ? C19 N6 Ru1 N4 148.9(3) . . . . ? N7 N6 Ru1 N4 -43.03(19) . . . . ? C19 N6 Ru1 N8 -121.5(3) . . . . ? N7 N6 Ru1 N8 46.56(19) . . . . ? C19 N6 Ru1 P1 57.7(3) . . . . ? N7 N6 Ru1 P1 -134.23(18) . . . . ? C19 N6 Ru1 P2 -116.9(5) . . . . ? N7 N6 Ru1 P2 51.2(6) . . . . ? C19 N6 Ru1 Cl1 -34.1(3) . . . . ? N7 N6 Ru1 Cl1 133.95(18) . . . . ? C1 P1 Ru1 N4 -169.30(13) . . . . ? C2 P1 Ru1 N4 -54.96(13) . . . . ? C3 P1 Ru1 N4 67.61(15) . . . . ? C1 P1 Ru1 N8 -76.8(5) . . . . ? C2 P1 Ru1 N8 37.6(5) . . . . ? C3 P1 Ru1 N8 160.1(5) . . . . ? C1 P1 Ru1 N6 -82.82(12) . . . . ? C2 P1 Ru1 N6 31.51(13) . . . . ? C3 P1 Ru1 N6 154.09(14) . . . . ? C1 P1 Ru1 P2 96.51(11) . . . . ? C2 P1 Ru1 P2 -149.15(11) . . . . ? C3 P1 Ru1 P2 -26.58(13) . . . . ? C1 P1 Ru1 Cl1 6.35(11) . . . . ? C2 P1 Ru1 Cl1 120.69(11) . . . . ? C3 P1 Ru1 Cl1 -116.73(13) . . . . ? C9 P2 Ru1 N4 -161.66(17) . . . . ? C8 P2 Ru1 N4 -38.60(17) . . . . ? C10 P2 Ru1 N4 77.94(13) . . . . ? C9 P2 Ru1 N8 109.17(17) . . . . ? C8 P2 Ru1 N8 -127.78(17) . . . . ? C10 P2 Ru1 N8 -11.23(13) . . . . ? C9 P2 Ru1 N6 104.6(5) . . . . ? C8 P2 Ru1 N6 -132.4(5) . . . . ? C10 P2 Ru1 N6 -15.8(5) . . . . ? C9 P2 Ru1 P1 -69.97(16) . . . . ? C8 P2 Ru1 P1 53.09(16) . . . . ? C10 P2 Ru1 P1 169.63(12) . . . . ? C9 P2 Ru1 Cl1 21.88(16) . . . . ? C8 P2 Ru1 Cl1 144.93(16) . . . . ? C10 P2 Ru1 Cl1 -98.52(12) . . . . ? C18 N5 B1 N9 -127.8(3) . . . . ? N4 N5 B1 N9 58.0(3) . . . . ? C18 N5 B1 N7 116.1(3) . . . . ? N4 N5 B1 N7 -58.2(3) . . . . ? C24 N9 B1 N5 134.3(3) . . . . ? N8 N9 B1 N5 -61.6(3) . . . . ? C24 N9 B1 N7 -108.0(4) . . . . ? N8 N9 B1 N7 56.0(3) . . . . ? C21 N7 B1 N5 -134.0(3) . . . . ? N6 N7 B1 N5 57.0(3) . . . . ? C21 N7 B1 N9 107.7(3) . . . . ? N6 N7 B1 N9 -61.3(3) . . . . ? F1 C25 S1 O3 177.0(2) . . . . ? F2 C25 S1 O3 56.9(2) . . . . ? F3 C25 S1 O3 -63.3(3) . . . . ? F1 C25 S1 O1 57.3(3) . . . . ? F2 C25 S1 O1 -62.8(3) . . . . ? F3 C25 S1 O1 177.1(3) . . . . ? F1 C25 S1 O2 -62.6(3) . . . . ? F2 C25 S1 O2 177.3(2) . . . . ? F3 C25 S1 O2 57.2(3) . . . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 25.24 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 1.109 _refine_diff_density_min -1.140 _refine_diff_density_rms 0.192 #===END