Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Paul Dyson' 'Alberta Bergamo' 'Adrian B. Chaplin' 'Moreno Cocchietto' 'Christian G. Hartinger' 'B. Keppler' 'Gianni Sava' 'Claudine Scolaro' _publ_contact_author_name 'Paul Dyson' _publ_contact_author_address ; ISIC-LCOM EPFL Lausanne 1015 SWITZERLAND ; _publ_contact_author_email PAUL.DYSON@EPFL.CH _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Tuning the Hydrophobicity of Ruthenium(II)-Arene (RAPTA) Drugs to Modify Uptake, Biomolecular Interactions and Efficacy ; data_pd330 _database_code_depnum_ccdc_archive 'CCDC 643753' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H41 Cl N3 P2 Ru, B F4' _chemical_formula_sum 'C34 H41 B Cl F4 N3 P2 Ru' _chemical_formula_weight 776.97 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 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 13.6698(10) _cell_length_b 14.4658(9) _cell_length_c 17.1533(6) _cell_angle_alpha 90.00 _cell_angle_beta 99.576(5) _cell_angle_gamma 90.00 _cell_volume 3344.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 5915 _cell_measurement_theta_min 2.296 _cell_measurement_theta_max 24.987 _exptl_crystal_description prismatic _exptl_crystal_colour orange _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.543 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1592 _exptl_absorpt_coefficient_mu 0.697 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction KM4/Sapphire CCD' _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 19880 _diffrn_reflns_av_R_equivalents 0.0773 _diffrn_reflns_av_sigmaI/netI 0.1520 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.98 _diffrn_reflns_theta_max 25.02 _reflns_number_total 5666 _reflns_number_gt 3040 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diffraction CrysAlis CCD' _computing_cell_refinement 'Oxford Diffraction CrysAlis RED' _computing_data_reduction 'Oxford Diffraction CrysAlis RED' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP3 (Farrugia, 1997)' _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^)+(0.0118P)^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 5666 _refine_ls_number_parameters 418 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0990 _refine_ls_R_factor_gt 0.0384 _refine_ls_wR_factor_ref 0.0668 _refine_ls_wR_factor_gt 0.0571 _refine_ls_goodness_of_fit_ref 0.774 _refine_ls_restrained_S_all 0.774 _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 0.25334(4) 0.92255(2) 0.24847(3) 0.01401(11) Uani 1 1 d . . . P1 P 0.25197(10) 0.99945(8) 0.12960(7) 0.0161(3) Uani 1 1 d . . . P2 P 0.21558(10) 1.05423(8) 0.31896(7) 0.0151(3) Uani 1 1 d . . . N1 N 0.1655(3) 1.0486(3) -0.0221(2) 0.0220(11) Uani 1 1 d . . . N2 N 0.3333(3) 0.9793(2) -0.0078(2) 0.0199(11) Uani 1 1 d . . . N3 N 0.3118(3) 1.1397(2) 0.0384(2) 0.0186(11) Uani 1 1 d . . . Cl1 Cl 0.42584(9) 0.96548(8) 0.26980(7) 0.0198(3) Uani 1 1 d . . . C1 C 0.1094(4) 0.8435(3) 0.2234(3) 0.0161(12) Uani 1 1 d . . . C2 C 0.1748(3) 0.8094(3) 0.1757(3) 0.0161(12) Uani 1 1 d . . . H2 H 0.1536 0.8075 0.1201 0.019 Uiso 1 1 calc R . . C3 C 0.2713(4) 0.7775(3) 0.2068(3) 0.0185(13) Uani 1 1 d . . . H3 H 0.3146 0.7580 0.1722 0.022 Uiso 1 1 calc R . . C4 C 0.3035(4) 0.7748(3) 0.2906(3) 0.0163(13) Uani 1 1 d . . . C5 C 0.2384(3) 0.8090(3) 0.3387(3) 0.0145(12) Uani 1 1 d . . . H5 H 0.2573 0.8084 0.3946 0.017 Uiso 1 1 calc R . . C6 C 0.1440(4) 0.8445(3) 0.3043(3) 0.0178(12) Uani 1 1 d . . . H6 H 0.1028 0.8701 0.3382 0.021 Uiso 1 1 calc R . . C7 C 0.0041(3) 0.8711(3) 0.1899(3) 0.0192(13) Uani 1 1 d . . . H7A H -0.0354 0.8155 0.1745 0.029 Uiso 1 1 calc R . . H7B H 0.0041 0.9106 0.1435 0.029 Uiso 1 1 calc R . . H7C H -0.0247 0.9051 0.2301 0.029 Uiso 1 1 calc R . . C8 C 0.4053(4) 0.7342(3) 0.3213(3) 0.0201(13) Uani 1 1 d . . . H8 H 0.4529 0.7611 0.2891 0.024 Uiso 1 1 calc R . . C9 C 0.4006(4) 0.6297(3) 0.3060(3) 0.0246(14) Uani 1 1 d . . . H9A H 0.3574 0.6007 0.3391 0.037 Uiso 1 1 calc R . . H9B H 0.4674 0.6034 0.3188 0.037 Uiso 1 1 calc R . . H9C H 0.3740 0.6182 0.2501 0.037 Uiso 1 1 calc R . . C10 C 0.4454(4) 0.7548(3) 0.4079(3) 0.0367(16) Uani 1 1 d . . . H10A H 0.4508 0.8218 0.4157 0.055 Uiso 1 1 calc R . . H10B H 0.5111 0.7265 0.4225 0.055 Uiso 1 1 calc R . . H10C H 0.4002 0.7293 0.4412 0.055 Uiso 1 1 calc R . . C11 C 0.1394(3) 1.0119(3) 0.0531(2) 0.0186(13) Uani 1 1 d . . . H11A H 0.1067 0.9510 0.0431 0.022 Uiso 1 1 calc R . . H11B H 0.0921 1.0544 0.0725 0.022 Uiso 1 1 calc R . . C12 C 0.3306(3) 0.9357(3) 0.0693(3) 0.0197(12) Uani 1 1 d . . . H12A H 0.3991 0.9318 0.0991 0.024 Uiso 1 1 calc R . . H12B H 0.3051 0.8718 0.0606 0.024 Uiso 1 1 calc R . . C13 C 0.3049(4) 1.1160(3) 0.1214(3) 0.0187(13) Uani 1 1 d . . . H13A H 0.2629 1.1622 0.1426 0.022 Uiso 1 1 calc R . . H13B H 0.3719 1.1186 0.1538 0.022 Uiso 1 1 calc R . . C14 C 0.2336(4) 0.9859(3) -0.0544(3) 0.0230(13) Uani 1 1 d . . . H14A H 0.2038 0.9233 -0.0591 0.028 Uiso 1 1 calc R . . H14B H 0.2394 1.0069 -0.1084 0.028 Uiso 1 1 calc R . . C15 C 0.3749(3) 1.0726(3) 0.0041(3) 0.0207(12) Uani 1 1 d . . . H15A H 0.3869 1.0967 -0.0475 0.025 Uiso 1 1 calc R . . H15B H 0.4399 1.0685 0.0393 0.025 Uiso 1 1 calc R . . C16 C 0.2133(4) 1.1400(3) -0.0101(3) 0.0261(14) Uani 1 1 d . . . H16A H 0.2187 1.1665 -0.0625 0.031 Uiso 1 1 calc R . . H16B H 0.1698 1.1814 0.0149 0.031 Uiso 1 1 calc R . . C17 C 0.2587(3) 1.0486(3) 0.4274(3) 0.0158(12) Uani 1 1 d . . . C18 C 0.2209(4) 1.1102(3) 0.4769(3) 0.0189(13) Uani 1 1 d . . . H18 H 0.1683 1.1508 0.4563 0.023 Uiso 1 1 calc R . . C19 C 0.2603(4) 1.1120(3) 0.5561(3) 0.0255(14) Uani 1 1 d . . . H19 H 0.2339 1.1530 0.5906 0.031 Uiso 1 1 calc R . . C20 C 0.3384(4) 1.0540(3) 0.5857(3) 0.0305(15) Uani 1 1 d . . . H20 H 0.3656 1.0558 0.6404 0.037 Uiso 1 1 calc R . . C21 C 0.3764(4) 0.9948(4) 0.5376(3) 0.0320(15) Uani 1 1 d . . . H21 H 0.4300 0.9555 0.5588 0.038 Uiso 1 1 calc R . . C22 C 0.3373(4) 0.9909(3) 0.4566(3) 0.0240(14) Uani 1 1 d . . . H22 H 0.3642 0.9496 0.4226 0.029 Uiso 1 1 calc R . . C23 C 0.0817(3) 1.0691(3) 0.3074(3) 0.0144(11) Uani 1 1 d . . . C24 C 0.0288(4) 1.1012(3) 0.2367(3) 0.0222(13) Uani 1 1 d . . . H24 H 0.0634 1.1193 0.1955 0.027 Uiso 1 1 calc R . . C25 C -0.0734(4) 1.1074(3) 0.2250(3) 0.0337(16) Uani 1 1 d . . . H25 H -0.1082 1.1322 0.1770 0.040 Uiso 1 1 calc R . . C26 C -0.1250(4) 1.0774(3) 0.2828(3) 0.0346(15) Uani 1 1 d . . . H26 H -0.1954 1.0803 0.2741 0.042 Uiso 1 1 calc R . . C27 C -0.0748(4) 1.0435(3) 0.3532(3) 0.0284(14) Uani 1 1 d . . . H27 H -0.1103 1.0231 0.3931 0.034 Uiso 1 1 calc R . . C28 C 0.0291(4) 1.0392(3) 0.3658(3) 0.0217(13) Uani 1 1 d . . . H28 H 0.0639 1.0158 0.4143 0.026 Uiso 1 1 calc R . . C29 C 0.2680(4) 1.1687(3) 0.3032(2) 0.0128(12) Uani 1 1 d . . . C30 C 0.3682(4) 1.1820(3) 0.3297(3) 0.0206(13) Uani 1 1 d . . . H30 H 0.4072 1.1315 0.3527 0.025 Uiso 1 1 calc R . . C31 C 0.4134(4) 1.2670(3) 0.3236(3) 0.0270(14) Uani 1 1 d . . . H31 H 0.4824 1.2746 0.3422 0.032 Uiso 1 1 calc R . . C32 C 0.3567(4) 1.3407(3) 0.2902(3) 0.0273(14) Uani 1 1 d . . . H32 H 0.3871 1.3990 0.2857 0.033 Uiso 1 1 calc R . . C33 C 0.2582(4) 1.3303(3) 0.2637(3) 0.0226(13) Uani 1 1 d . . . H33 H 0.2201 1.3814 0.2411 0.027 Uiso 1 1 calc R . . C34 C 0.2120(4) 1.2444(3) 0.2696(3) 0.0219(13) Uani 1 1 d . . . H34 H 0.1430 1.2376 0.2510 0.026 Uiso 1 1 calc R . . B1 B 0.9631(6) 0.2677(4) 0.0282(4) 0.0343(18) Uani 1 1 d . . . F1 F 0.8897(4) 0.2082(3) 0.0289(2) 0.131(2) Uani 1 1 d . . . F2 F 1.0316(3) 0.2590(3) 0.09552(19) 0.0898(14) Uani 1 1 d . . . F3 F 1.0061(2) 0.2556(2) -0.03854(17) 0.0437(9) Uani 1 1 d . . . F4 F 0.9260(3) 0.3536(3) 0.0284(2) 0.1051(17) 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 0.0146(2) 0.01186(17) 0.0150(2) 0.0011(2) 0.00095(16) 0.0004(2) P1 0.0180(8) 0.0149(7) 0.0151(8) -0.0002(6) 0.0020(6) -0.0005(6) P2 0.0155(8) 0.0149(8) 0.0142(8) 0.0005(6) 0.0006(6) -0.0006(6) N1 0.030(3) 0.022(3) 0.014(2) 0.002(2) 0.002(2) -0.001(2) N2 0.031(3) 0.015(2) 0.015(2) -0.0012(19) 0.007(2) 0.0009(19) N3 0.028(3) 0.016(2) 0.013(3) 0.0044(19) 0.006(2) 0.002(2) Cl1 0.0156(7) 0.0199(7) 0.0232(8) 0.0023(6) 0.0011(6) -0.0008(5) C1 0.017(3) 0.011(3) 0.022(3) 0.001(2) 0.006(3) -0.001(2) C2 0.023(3) 0.011(3) 0.014(3) 0.000(2) 0.003(3) -0.009(2) C3 0.020(3) 0.012(3) 0.025(3) 0.000(2) 0.007(3) 0.000(2) C4 0.020(3) 0.008(3) 0.020(3) 0.003(2) 0.004(3) -0.002(2) C5 0.016(3) 0.011(3) 0.017(3) 0.006(2) 0.007(3) -0.004(2) C6 0.018(3) 0.012(3) 0.026(3) -0.001(2) 0.010(3) 0.001(2) C7 0.011(3) 0.015(3) 0.030(3) -0.002(2) -0.002(3) -0.005(2) C8 0.014(3) 0.017(3) 0.029(3) 0.007(2) 0.000(3) 0.004(2) C9 0.022(3) 0.017(3) 0.034(4) 0.003(3) 0.004(3) 0.006(2) C10 0.036(4) 0.028(3) 0.041(4) 0.002(3) -0.008(3) 0.016(3) C11 0.018(3) 0.022(3) 0.016(3) 0.002(2) 0.006(3) -0.003(2) C12 0.021(3) 0.015(3) 0.023(3) 0.001(2) 0.005(3) 0.004(2) C13 0.029(3) 0.016(3) 0.014(3) 0.004(2) 0.012(3) -0.004(2) C14 0.035(4) 0.026(3) 0.008(3) 0.002(2) 0.003(3) -0.006(3) C15 0.024(3) 0.025(3) 0.015(3) -0.003(3) 0.010(2) -0.003(3) C16 0.040(4) 0.021(3) 0.019(3) 0.010(3) 0.006(3) 0.005(3) C17 0.017(3) 0.017(3) 0.011(3) -0.002(2) -0.004(2) -0.004(2) C18 0.024(3) 0.012(3) 0.020(3) -0.006(2) 0.002(3) 0.001(2) C19 0.030(4) 0.029(3) 0.019(3) -0.006(3) 0.009(3) -0.002(3) C20 0.034(4) 0.043(4) 0.012(3) -0.003(3) -0.003(3) 0.001(3) C21 0.031(4) 0.039(4) 0.020(3) -0.003(3) -0.012(3) 0.012(3) C22 0.021(3) 0.027(3) 0.023(3) -0.004(3) -0.001(3) 0.005(3) C23 0.017(3) 0.015(3) 0.011(3) -0.003(2) -0.001(2) 0.004(2) C24 0.022(3) 0.013(3) 0.029(3) -0.004(2) -0.004(3) 0.000(2) C25 0.035(4) 0.013(3) 0.046(4) -0.009(3) -0.015(3) 0.007(3) C26 0.015(3) 0.019(3) 0.065(5) -0.019(3) -0.007(3) 0.004(3) C27 0.025(4) 0.024(3) 0.039(4) -0.016(3) 0.013(3) -0.008(3) C28 0.023(3) 0.016(3) 0.025(3) -0.006(2) 0.001(3) 0.001(2) C29 0.025(3) 0.009(3) 0.006(3) 0.000(2) 0.007(3) 0.001(2) C30 0.023(3) 0.022(3) 0.018(3) -0.003(2) 0.006(3) -0.004(2) C31 0.026(4) 0.029(3) 0.027(3) -0.011(3) 0.009(3) -0.009(3) C32 0.045(4) 0.021(3) 0.020(3) -0.004(3) 0.014(3) -0.010(3) C33 0.038(4) 0.011(2) 0.023(3) -0.001(3) 0.016(3) -0.001(3) C34 0.029(4) 0.022(3) 0.014(3) -0.004(2) 0.001(3) 0.000(2) B1 0.060(6) 0.017(4) 0.031(5) -0.006(3) 0.019(4) -0.001(3) F1 0.183(5) 0.143(4) 0.084(3) -0.052(3) 0.074(3) -0.137(4) F2 0.071(3) 0.162(4) 0.031(2) 0.013(2) -0.006(2) 0.022(3) F3 0.039(2) 0.064(2) 0.0293(19) -0.0089(18) 0.0107(17) 0.0083(18) F4 0.207(5) 0.064(3) 0.057(3) 0.011(2) 0.060(3) 0.062(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 Ru1 C6 2.214(5) . ? Ru1 C2 2.224(4) . ? Ru1 C3 2.243(4) . ? Ru1 C1 2.254(5) . ? Ru1 C5 2.289(4) . ? Ru1 P1 2.3201(14) . ? Ru1 C4 2.323(4) . ? Ru1 P2 2.3590(14) . ? Ru1 Cl1 2.4069(15) . ? P1 C13 1.849(4) . ? P1 C12 1.856(4) . ? P1 C11 1.858(4) . ? P2 C23 1.820(5) . ? P2 C29 1.842(4) . ? P2 C17 1.856(4) . ? N1 C14 1.472(6) . ? N1 C16 1.475(5) . ? N1 C11 1.492(5) . ? N2 C14 1.464(5) . ? N2 C15 1.466(5) . ? N2 C12 1.472(5) . ? N3 C16 1.460(5) . ? N3 C13 1.482(5) . ? N3 C15 1.484(5) . ? C1 C6 1.390(6) . ? C1 C2 1.399(6) . ? C1 C7 1.512(6) . ? C2 C3 1.415(6) . ? C3 C4 1.432(6) . ? C4 C5 1.401(6) . ? C4 C8 1.521(6) . ? C5 C6 1.422(6) . ? C8 C10 1.525(6) . ? C8 C9 1.534(5) . ? C17 C22 1.387(6) . ? C17 C18 1.390(6) . ? C18 C19 1.376(6) . ? C19 C20 1.386(6) . ? C20 C21 1.351(6) . ? C21 C22 1.405(6) . ? C23 C24 1.386(6) . ? C23 C28 1.394(6) . ? C24 C25 1.381(6) . ? C25 C26 1.379(7) . ? C26 C27 1.377(6) . ? C27 C28 1.401(6) . ? C29 C30 1.384(6) . ? C29 C34 1.403(6) . ? C30 C31 1.388(6) . ? C31 C32 1.384(6) . ? C32 C33 1.357(7) . ? C33 C34 1.404(6) . ? B1 F1 1.324(7) . ? B1 F4 1.341(7) . ? B1 F2 1.366(7) . ? B1 F3 1.382(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 Ru1 C2 64.54(17) . . ? C6 Ru1 C3 77.19(17) . . ? C2 Ru1 C3 36.93(15) . . ? C6 Ru1 C1 36.23(15) . . ? C2 Ru1 C1 36.41(15) . . ? C3 Ru1 C1 66.61(17) . . ? C6 Ru1 C5 36.78(15) . . ? C2 Ru1 C5 76.25(16) . . ? C3 Ru1 C5 64.58(17) . . ? C1 Ru1 C5 65.91(16) . . ? C6 Ru1 P1 135.84(13) . . ? C2 Ru1 P1 85.82(12) . . ? C3 Ru1 P1 98.86(13) . . ? C1 Ru1 P1 101.33(13) . . ? C5 Ru1 P1 161.74(12) . . ? C6 Ru1 C4 65.29(17) . . ? C2 Ru1 C4 65.62(17) . . ? C3 Ru1 C4 36.50(15) . . ? C1 Ru1 C4 78.23(17) . . ? C5 Ru1 C4 35.36(15) . . ? P1 Ru1 C4 132.33(13) . . ? C6 Ru1 P2 88.21(12) . . ? C2 Ru1 P2 139.11(13) . . ? C3 Ru1 P2 164.46(13) . . ? C1 Ru1 P2 104.40(13) . . ? C5 Ru1 P2 100.44(13) . . ? P1 Ru1 P2 95.32(5) . . ? C4 Ru1 P2 131.45(13) . . ? C6 Ru1 Cl1 141.31(12) . . ? C2 Ru1 Cl1 130.12(13) . . ? C3 Ru1 Cl1 97.68(13) . . ? C1 Ru1 Cl1 164.12(12) . . ? C5 Ru1 Cl1 106.13(12) . . ? P1 Ru1 Cl1 82.78(5) . . ? C4 Ru1 Cl1 87.64(13) . . ? P2 Ru1 Cl1 90.35(5) . . ? C13 P1 C12 98.1(2) . . ? C13 P1 C11 98.4(2) . . ? C12 P1 C11 98.2(2) . . ? C13 P1 Ru1 123.94(15) . . ? C12 P1 Ru1 109.29(15) . . ? C11 P1 Ru1 123.49(16) . . ? C23 P2 C29 106.7(2) . . ? C23 P2 C17 105.1(2) . . ? C29 P2 C17 96.93(19) . . ? C23 P2 Ru1 109.97(15) . . ? C29 P2 Ru1 121.79(15) . . ? C17 P2 Ru1 114.68(15) . . ? C14 N1 C16 108.2(4) . . ? C14 N1 C11 111.3(4) . . ? C16 N1 C11 111.3(4) . . ? C14 N2 C15 108.7(4) . . ? C14 N2 C12 111.0(4) . . ? C15 N2 C12 109.7(3) . . ? C16 N3 C13 110.4(4) . . ? C16 N3 C15 108.5(4) . . ? C13 N3 C15 111.3(4) . . ? C6 C1 C2 116.3(5) . . ? C6 C1 C7 121.4(5) . . ? C2 C1 C7 122.1(4) . . ? C6 C1 Ru1 70.3(3) . . ? C2 C1 Ru1 70.6(3) . . ? C7 C1 Ru1 133.2(3) . . ? C1 C2 C3 122.7(4) . . ? C1 C2 Ru1 73.0(3) . . ? C3 C2 Ru1 72.2(3) . . ? C2 C3 C4 120.0(5) . . ? C2 C3 Ru1 70.8(3) . . ? C4 C3 Ru1 74.8(3) . . ? C5 C4 C3 117.5(5) . . ? C5 C4 C8 124.5(4) . . ? C3 C4 C8 118.0(5) . . ? C5 C4 Ru1 71.0(3) . . ? C3 C4 Ru1 68.7(2) . . ? C8 C4 Ru1 132.0(3) . . ? C4 C5 C6 120.3(5) . . ? C4 C5 Ru1 73.6(3) . . ? C6 C5 Ru1 68.7(3) . . ? C1 C6 C5 123.0(5) . . ? C1 C6 Ru1 73.5(3) . . ? C5 C6 Ru1 74.5(3) . . ? C4 C8 C10 115.0(4) . . ? C4 C8 C9 108.2(4) . . ? C10 C8 C9 111.0(4) . . ? N1 C11 P1 110.8(3) . . ? N2 C12 P1 113.0(3) . . ? N3 C13 P1 111.9(3) . . ? N2 C14 N1 115.1(4) . . ? N2 C15 N3 114.8(4) . . ? N3 C16 N1 114.9(4) . . ? C22 C17 C18 120.6(4) . . ? C22 C17 P2 119.1(4) . . ? C18 C17 P2 119.7(3) . . ? C19 C18 C17 119.5(5) . . ? C18 C19 C20 120.1(5) . . ? C21 C20 C19 120.7(5) . . ? C20 C21 C22 120.6(5) . . ? C17 C22 C21 118.5(5) . . ? C24 C23 C28 118.4(5) . . ? C24 C23 P2 120.2(4) . . ? C28 C23 P2 121.0(3) . . ? C25 C24 C23 121.1(5) . . ? C26 C25 C24 120.1(5) . . ? C27 C26 C25 120.2(5) . . ? C26 C27 C28 119.6(5) . . ? C23 C28 C27 120.5(5) . . ? C30 C29 C34 117.9(4) . . ? C30 C29 P2 117.7(3) . . ? C34 C29 P2 124.2(4) . . ? C29 C30 C31 121.8(5) . . ? C32 C31 C30 119.2(5) . . ? C33 C32 C31 120.6(5) . . ? C32 C33 C34 120.5(5) . . ? C29 C34 C33 119.9(5) . . ? F1 B1 F4 108.3(6) . . ? F1 B1 F2 110.3(6) . . ? F4 B1 F2 106.8(5) . . ? F1 B1 F3 110.6(5) . . ? F4 B1 F3 109.4(5) . . ? F2 B1 F3 111.3(6) . . ? _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 0.689 _refine_diff_density_min -0.749 _refine_diff_density_rms 0.088