Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global #=========================================================================== _journal_coden_Cambridge 186 # 1. SUBMISSION DETAILS _publ_contact_author 'Prof J Gimeno' _publ_contact_author_address ; Prof J Gimeno Dept. De Quimica Organica & Inorgan Universidad De Oviedo Facultad De Quimica Oviedo 33071 SPAIN ; _publ_contact_author_email JGH@SAURON.QUIMICA.UNIOVI.ES _publ_requested_journal 'Dalton Transactions' _publ_requested_coeditor_name '' _publ_contact_letter ; Oviedo 27/09/2001 Please receive the CIF for compound 10e included in the paper referenced in the top. Thank you very much. S. Garcia-Granda. ; #=========================================================================== #========================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=========================================================================== #========================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Crystal structure of compound 10e ; # 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 'Gimeno, J.' 'Cadierno, Victorio' 'Diez, Josefina' 'Garcia-Garrido, Sergio E.' 'Garcia-granda, Santiago' #=========================================================================== #======================================================================= data_10e _database_code_CSD 174365 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H38 Cl2 F4 N4 O2 P2 Ru' _chemical_formula_weight 976.70 _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' 0.0181 0.0091 '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' 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' 0.0552 3.2960 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.5484(4) _cell_length_b 12.7604(5) _cell_length_c 13.8396(7) _cell_angle_alpha 101.654(3) _cell_angle_beta 92.512(3) _cell_angle_gamma 91.765(3) _cell_volume 2166.49(15) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 7669 _cell_measurement_theta_min 2.209 _cell_measurement_theta_max 70.076 _exptl_crystal_description 'Prismatic' _exptl_crystal_colour 'Orange' _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.497 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 992 _exptl_absorpt_coefficient_mu 5.271 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details 'Sortav Blessing (1995)' _exptl_absorpt_correction_T_min 0.285 _exptl_absorpt_correction_T_max 0.652 _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'KappaCCD' _diffrn_measurement_device '95 mm 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 45635 _diffrn_reflns_av_R_equivalents 0.079 _diffrn_reflns_av_sigmaI/netI 0.1206 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.26 _diffrn_reflns_theta_max 70.01 _reflns_number_total 8148 _reflns_number_gt 6753 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collet (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'DIRDIF-96 (Beurskens,1996)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek,2000)' _computing_publication_material 'SHELXL-97 (Sheldrick,1997)' _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 'w==1/[\s^2^(Fo^2^)+(0.1077P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8148 _refine_ls_number_parameters 541 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0708 _refine_ls_R_factor_gt 0.0637 _refine_ls_wR_factor_ref 0.1975 _refine_ls_wR_factor_gt 0.1836 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.16924(2) 0.03239(3) 0.13789(2) 0.03103(15) Uani 1 d . . . P1 P 0.26986(9) 0.13426(9) 0.27263(8) 0.0298(3) Uani 1 d . . . P2 P 0.29370(9) 0.37943(9) 0.38173(8) 0.0323(3) Uani 1 d . . . N1 N 0.0395(3) 0.0837(4) 0.2202(3) 0.0424(10) Uani 1 d . . . N2 N 0.1548(4) 0.1755(3) 0.0858(3) 0.0409(9) Uani 1 d . . . O1 O -0.1078(5) 0.1447(5) 0.3082(5) 0.105(2) Uani 1 d . . . O2 O 0.1004(6) 0.3340(5) 0.0432(6) 0.118(3) Uani 1 d . . . N3 N 0.3799(3) 0.3597(3) 0.4610(3) 0.0397(9) Uani 1 d . . . N4 N 0.4589(6) 0.1597(8) 0.8720(6) 0.108(3) Uani 1 d . . . F1 F 0.2003(2) 0.3034(3) 0.5634(2) 0.0477(7) Uani 1 d . . . F2 F 0.2312(3) 0.2177(4) 0.7238(3) 0.0698(11) Uani 1 d . . . F3 F 0.6028(2) 0.2489(3) 0.6983(2) 0.0545(8) Uani 1 d . . . F4 F 0.5741(2) 0.3280(3) 0.5360(2) 0.0468(7) Uani 1 d . . . C1 C 0.2437(6) 0.0075(5) -0.0945(4) 0.0561(15) Uani 1 d . . . H1A H 0.1800 0.0098 -0.1350 0.084 Uiso 1 calc R . . H1B H 0.2961 -0.0322 -0.1336 0.084 Uiso 1 calc R . . H1C H 0.2714 0.0791 -0.0686 0.084 Uiso 1 calc R . . C2 C 0.2182(4) -0.0456(4) -0.0111(4) 0.0405(11) Uani 1 d . . . C3 C 0.1124(4) -0.0825(4) -0.0023(4) 0.0407(11) Uani 1 d . . . H3 H 0.0600 -0.0775 -0.0506 0.049 Uiso 1 calc R . . C4 C 0.0860(4) -0.1268(4) 0.0794(4) 0.0397(10) Uani 1 d . . . H4 H 0.0158 -0.1498 0.0845 0.048 Uiso 1 calc R . . C5 C 0.1642(4) -0.1370(4) 0.1542(4) 0.0382(10) Uani 1 d . . . C6 C 0.2693(4) -0.1026(4) 0.1424(4) 0.0400(11) Uani 1 d . . . H6 H 0.3220 -0.1084 0.1903 0.048 Uiso 1 calc R . . C7 C 0.2982(4) -0.0588(4) 0.0588(4) 0.0395(11) Uani 1 d . . . H7 H 0.3690 -0.0395 0.0512 0.047 Uiso 1 calc R . . C8 C 0.1393(4) -0.1903(4) 0.2396(4) 0.0463(12) Uani 1 d . . . H8 H 0.1909 -0.1614 0.2944 0.056 Uiso 1 calc R . . C9 C 0.0276(6) -0.1715(5) 0.2772(5) 0.0662(18) Uani 1 d . . . H9A H 0.0180 -0.2073 0.3311 0.099 Uiso 1 calc R . . H9B H -0.0247 -0.1991 0.2248 0.099 Uiso 1 calc R . . H9C H 0.0191 -0.0960 0.2995 0.099 Uiso 1 calc R . . C10 C 0.1558(6) -0.3096(5) 0.2085(5) 0.0646(18) Uani 1 d . . . H10A H 0.1408 -0.3441 0.2621 0.097 Uiso 1 calc R . . H10B H 0.2285 -0.3207 0.1911 0.097 Uiso 1 calc R . . H10C H 0.1087 -0.3392 0.1524 0.097 Uiso 1 calc R . . C11 C -0.0324(5) 0.1139(4) 0.2617(4) 0.0479(12) Uani 1 d . . . C12 C 0.1282(6) 0.2516(5) 0.0663(5) 0.0603(16) Uani 1 d . . . C13 C 0.2104(4) 0.2644(4) 0.3168(4) 0.0367(10) Uani 1 d . . . H13A H 0.1757 0.2852 0.2599 0.044 Uiso 1 calc R . . H13B H 0.1547 0.2527 0.3603 0.044 Uiso 1 calc R . . C14 C 0.2706(4) 0.0707(4) 0.3790(3) 0.0353(10) Uani 1 d . . . C15 C 0.1802(4) 0.0762(4) 0.4355(4) 0.0438(11) Uani 1 d . . . H15 H 0.1233 0.1165 0.4210 0.053 Uiso 1 calc R . . C16 C 0.1745(5) 0.0225(5) 0.5127(4) 0.0548(14) Uani 1 d . . . H16 H 0.1143 0.0275 0.5500 0.066 Uiso 1 calc R . . C17 C 0.2583(6) -0.0389(5) 0.5350(4) 0.0587(15) Uani 1 d . . . H17 H 0.2547 -0.0738 0.5877 0.070 Uiso 1 calc R . . C18 C 0.3466(5) -0.0478(5) 0.4786(4) 0.0531(14) Uani 1 d . . . H18 H 0.4023 -0.0897 0.4926 0.064 Uiso 1 calc R . . C19 C 0.3527(4) 0.0060(4) 0.4000(4) 0.0430(11) Uani 1 d . . . H19 H 0.4120 -0.0013 0.3616 0.052 Uiso 1 calc R . . C20 C 0.4072(4) 0.1636(4) 0.2466(3) 0.0355(10) Uani 1 d . . . C21 C 0.4924(4) 0.1778(4) 0.3187(4) 0.0398(10) Uani 1 d . . . H21 H 0.4798 0.1709 0.3829 0.048 Uiso 1 calc R . . C22 C 0.5936(4) 0.2019(4) 0.2943(5) 0.0497(13) Uani 1 d . . . H22 H 0.6496 0.2092 0.3418 0.060 Uiso 1 calc R . . C23 C 0.6137(5) 0.2154(5) 0.2016(5) 0.0543(14) Uani 1 d . . . H23 H 0.6829 0.2319 0.1865 0.065 Uiso 1 calc R . . C24 C 0.5310(5) 0.2045(4) 0.1295(4) 0.0492(13) Uani 1 d . . . H24 H 0.5446 0.2145 0.0664 0.059 Uiso 1 calc R . . C25 C 0.4282(4) 0.1788(4) 0.1524(4) 0.0419(11) Uani 1 d . . . H25 H 0.3728 0.1717 0.1043 0.050 Uiso 1 calc R . . C26 C 0.3861(4) 0.3171(4) 0.5413(3) 0.0360(10) Uani 1 d . . . C27 C 0.3011(4) 0.2878(4) 0.5948(4) 0.0405(11) Uani 1 d . . . C28 C 0.3161(5) 0.2448(5) 0.6773(4) 0.0492(13) Uani 1 d . . . C29 C 0.4183(4) 0.2314(5) 0.7170(4) 0.0482(12) Uani 1 d . . . C30 C 0.5020(4) 0.2599(4) 0.6631(4) 0.0400(11) Uani 1 d . . . C31 C 0.4874(4) 0.3003(4) 0.5815(4) 0.0372(10) Uani 1 d . . . C32 C 0.4382(5) 0.1911(7) 0.8042(6) 0.073(2) Uani 1 d . . . C34 C 0.1059(4) 0.4914(4) 0.3745(4) 0.0453(12) Uani 1 d . . . H34 H 0.0870 0.4441 0.3153 0.054 Uiso 1 calc R . . C33 C 0.2003(4) 0.4805(4) 0.4272(4) 0.0355(10) Uani 1 d . . . C35 C 0.0390(5) 0.5755(5) 0.4124(5) 0.0542(15) Uani 1 d . . . H35 H -0.0250 0.5832 0.3786 0.065 Uiso 1 calc R . . C36 C 0.0685(5) 0.6457(5) 0.4988(5) 0.0568(15) Uani 1 d . . . H36 H 0.0257 0.7027 0.5219 0.068 Uiso 1 calc R . . C37 C 0.1606(5) 0.6325(5) 0.5513(5) 0.0626(17) Uani 1 d . . . H37 H 0.1786 0.6793 0.6110 0.075 Uiso 1 calc R . . C38 C 0.2266(4) 0.5506(4) 0.5165(4) 0.0490(13) Uani 1 d . . . H38 H 0.2888 0.5422 0.5526 0.059 Uiso 1 calc R . . C39 C 0.3673(4) 0.4271(4) 0.2888(4) 0.0366(10) Uani 1 d . . . C40 C 0.3169(5) 0.4453(5) 0.2026(4) 0.0498(13) Uani 1 d . . . H40 H 0.2431 0.4354 0.1931 0.060 Uiso 1 calc R . . C41 C 0.3748(6) 0.4776(6) 0.1316(5) 0.0638(17) Uani 1 d . . . H41 H 0.3413 0.4856 0.0724 0.077 Uiso 1 calc R . . C42 C 0.4848(6) 0.4984(5) 0.1486(5) 0.0604(17) Uani 1 d . . . H42 H 0.5240 0.5241 0.1023 0.073 Uiso 1 calc R . . C43 C 0.5343(5) 0.4811(5) 0.2331(4) 0.0508(13) Uani 1 d . . . H43 H 0.6079 0.4927 0.2426 0.061 Uiso 1 calc R . . C44 C 0.4777(4) 0.4464(4) 0.3050(4) 0.0426(11) Uani 1 d . . . H44 H 0.5123 0.4362 0.3631 0.051 Uiso 1 calc R . . C45 C 0.8700(10) 0.4613(12) 0.0827(9) 0.141(5) Uani 1 d . . . H45A H 0.9300 0.4240 0.1041 0.169 Uiso 1 calc R A 2 H45B H 0.8904 0.4899 0.0260 0.169 Uiso 1 calc R A 2 Cl1 Cl 0.7555(3) 0.3675(2) 0.0471(2) 0.1207(9) Uani 1 d . . . Cl2 Cl 0.1393(9) 0.5061(10) 0.7859(9) 0.189(5) Uiso 0.516(14) d P . 1 Cl3 Cl 0.8411(7) 0.5590(9) 0.1716(7) 0.156(4) Uiso 0.484(14) d P . 2 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 0.0310(2) 0.0304(2) 0.0329(2) 0.01011(14) -0.00229(14) 0.00229(14) P1 0.0300(5) 0.0288(5) 0.0313(6) 0.0089(4) -0.0033(4) 0.0015(4) P2 0.0350(6) 0.0295(5) 0.0343(6) 0.0111(4) 0.0008(4) 0.0028(4) N1 0.037(2) 0.044(2) 0.046(2) 0.0089(19) -0.0026(19) 0.0031(18) N2 0.057(3) 0.032(2) 0.035(2) 0.0086(16) -0.0040(18) 0.0083(19) O1 0.080(4) 0.097(4) 0.118(5) -0.032(4) 0.050(4) 0.000(3) O2 0.114(5) 0.066(3) 0.183(7) 0.065(4) -0.062(5) -0.002(3) N3 0.035(2) 0.045(2) 0.041(2) 0.0138(18) -0.0003(17) 0.0007(17) N4 0.071(4) 0.189(9) 0.092(5) 0.101(6) -0.016(4) -0.017(5) F1 0.0330(14) 0.0606(19) 0.0518(17) 0.0176(14) -0.0022(12) 0.0037(13) F2 0.0477(19) 0.107(3) 0.066(2) 0.046(2) 0.0075(16) -0.0112(19) F3 0.0406(16) 0.071(2) 0.0559(19) 0.0249(16) -0.0086(14) 0.0092(15) F4 0.0329(14) 0.0623(19) 0.0474(16) 0.0162(14) 0.0017(12) 0.0009(13) C1 0.078(4) 0.051(3) 0.041(3) 0.012(2) 0.011(3) 0.005(3) C2 0.054(3) 0.033(2) 0.034(2) 0.0025(18) 0.009(2) 0.007(2) C3 0.049(3) 0.035(2) 0.034(2) -0.0002(19) -0.011(2) 0.004(2) C4 0.039(2) 0.031(2) 0.047(3) 0.0042(19) -0.004(2) -0.0028(19) C5 0.045(3) 0.026(2) 0.047(3) 0.0152(19) 0.004(2) 0.0041(19) C6 0.043(3) 0.031(2) 0.047(3) 0.011(2) -0.001(2) 0.008(2) C7 0.039(2) 0.038(2) 0.042(3) 0.007(2) 0.009(2) 0.010(2) C8 0.050(3) 0.041(3) 0.052(3) 0.020(2) 0.001(2) -0.001(2) C9 0.070(4) 0.059(4) 0.081(5) 0.036(3) 0.028(4) 0.007(3) C10 0.078(4) 0.041(3) 0.083(5) 0.027(3) 0.022(4) 0.005(3) C11 0.049(3) 0.045(3) 0.045(3) -0.003(2) 0.010(2) 0.001(2) C12 0.072(4) 0.048(3) 0.062(4) 0.020(3) -0.019(3) 0.001(3) C13 0.036(2) 0.032(2) 0.046(3) 0.0150(19) 0.002(2) 0.0063(19) C14 0.040(2) 0.030(2) 0.036(2) 0.0094(18) -0.0017(19) 0.0017(18) C15 0.047(3) 0.042(3) 0.047(3) 0.019(2) 0.007(2) 0.005(2) C16 0.062(4) 0.058(3) 0.051(3) 0.024(3) 0.012(3) 0.006(3) C17 0.078(4) 0.062(4) 0.044(3) 0.029(3) 0.003(3) 0.007(3) C18 0.064(4) 0.047(3) 0.056(3) 0.028(3) -0.003(3) 0.012(3) C19 0.044(3) 0.039(3) 0.049(3) 0.014(2) -0.004(2) 0.005(2) C20 0.039(2) 0.029(2) 0.039(2) 0.0082(18) 0.0000(19) 0.0054(19) C21 0.037(2) 0.036(2) 0.049(3) 0.016(2) -0.002(2) 0.005(2) C22 0.038(3) 0.041(3) 0.073(4) 0.019(3) 0.001(3) 0.001(2) C23 0.039(3) 0.048(3) 0.077(4) 0.015(3) 0.013(3) 0.001(2) C24 0.054(3) 0.040(3) 0.058(3) 0.017(2) 0.016(3) 0.002(2) C25 0.049(3) 0.036(2) 0.042(3) 0.011(2) 0.003(2) 0.003(2) C26 0.038(2) 0.035(2) 0.035(2) 0.0080(18) 0.0007(19) 0.0002(19) C27 0.032(2) 0.049(3) 0.042(3) 0.013(2) -0.0054(19) 0.001(2) C28 0.045(3) 0.058(3) 0.049(3) 0.022(3) 0.007(2) -0.004(2) C29 0.046(3) 0.059(3) 0.045(3) 0.027(3) -0.006(2) 0.001(2) C30 0.033(2) 0.047(3) 0.041(3) 0.011(2) -0.0070(19) 0.002(2) C31 0.033(2) 0.043(3) 0.038(2) 0.012(2) 0.0001(19) 0.0019(19) C32 0.052(4) 0.110(6) 0.071(4) 0.055(4) -0.001(3) -0.009(4) C34 0.050(3) 0.045(3) 0.049(3) 0.025(2) 0.010(2) 0.011(2) C33 0.037(2) 0.031(2) 0.043(3) 0.0169(19) 0.0038(19) -0.0004(18) C35 0.049(3) 0.055(3) 0.068(4) 0.030(3) 0.018(3) 0.021(3) C36 0.055(3) 0.040(3) 0.079(4) 0.015(3) 0.027(3) 0.012(3) C37 0.048(3) 0.048(3) 0.082(4) -0.011(3) 0.016(3) -0.002(3) C38 0.039(3) 0.041(3) 0.062(3) -0.001(2) 0.004(2) -0.003(2) C39 0.042(3) 0.030(2) 0.039(2) 0.0093(18) 0.008(2) 0.0054(19) C40 0.058(3) 0.049(3) 0.049(3) 0.024(2) 0.009(3) 0.012(3) C41 0.082(5) 0.073(4) 0.048(3) 0.034(3) 0.014(3) 0.021(4) C42 0.077(4) 0.051(3) 0.061(4) 0.022(3) 0.032(3) 0.004(3) C43 0.052(3) 0.047(3) 0.054(3) 0.011(2) 0.011(3) -0.009(2) C44 0.047(3) 0.036(2) 0.044(3) 0.006(2) 0.005(2) -0.007(2) C45 0.121(10) 0.193(15) 0.102(8) 0.014(9) 0.026(7) -0.011(9) Cl1 0.156(3) 0.1059(19) 0.1052(19) 0.0323(15) 0.0185(18) -0.0070(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N1 2.075(4) . ? Ru1 N2 2.104(4) . ? Ru1 C6 2.173(5) . ? Ru1 C5 2.218(4) . ? Ru1 C7 2.220(5) . ? Ru1 C2 2.223(5) . ? Ru1 C4 2.237(5) . ? Ru1 C3 2.256(5) . ? Ru1 P1 2.3398(11) . ? P1 C14 1.818(5) . ? P1 C20 1.819(5) . ? P1 C13 1.842(5) . ? P2 N3 1.569(4) . ? P2 C39 1.806(5) . ? P2 C33 1.806(5) . ? P2 C13 1.828(5) . ? N1 C11 1.127(7) . ? N2 C12 1.116(7) . ? O1 C11 1.199(7) . ? O2 C12 1.216(8) . ? N3 C26 1.333(6) . ? N4 C32 1.116(8) . ? F1 C27 1.354(5) . ? F2 C28 1.340(6) . ? F3 C30 1.358(5) . ? F4 C31 1.353(5) . ? C1 C2 1.493(7) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C7 1.401(7) . ? C2 C3 1.414(8) . ? C3 C4 1.409(7) . ? C3 H3 0.9300 . ? C4 C5 1.424(7) . ? C4 H4 0.9300 . ? C5 C6 1.404(7) . ? C5 C8 1.517(7) . ? C6 C7 1.439(7) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C10 1.519(8) . ? C8 C9 1.526(8) . ? C8 H8 0.9800 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C19 1.397(7) . ? C14 C15 1.402(7) . ? C15 C16 1.385(7) . ? C15 H15 0.9300 . ? C16 C17 1.390(9) . ? C16 H16 0.9300 . ? C17 C18 1.378(9) . ? C17 H17 0.9300 . ? C18 C19 1.402(7) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C25 1.392(7) . ? C20 C21 1.412(7) . ? C21 C22 1.370(7) . ? C21 H21 0.9300 . ? C22 C23 1.360(8) . ? C22 H22 0.9300 . ? C23 C24 1.392(9) . ? C23 H23 0.9300 . ? C24 C25 1.387(7) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C31 1.404(7) . ? C26 C27 1.408(7) . ? C27 C28 1.371(7) . ? C28 C29 1.402(8) . ? C29 C30 1.394(7) . ? C29 C32 1.420(8) . ? C30 C31 1.342(7) . ? C34 C33 1.390(7) . ? C34 C35 1.413(7) . ? C34 H34 0.9300 . ? C33 C38 1.391(8) . ? C35 C36 1.370(9) . ? C35 H35 0.9300 . ? C36 C37 1.371(9) . ? C36 H36 0.9300 . ? C37 C38 1.377(8) . ? C37 H37 0.9300 . ? C38 H38 0.9300 . ? C39 C40 1.391(7) . ? C39 C44 1.400(7) . ? C40 C41 1.368(8) . ? C40 H40 0.9300 . ? C41 C42 1.397(10) . ? C41 H41 0.9300 . ? C42 C43 1.360(9) . ? C42 H42 0.9300 . ? C43 C44 1.383(7) . ? C43 H43 0.9300 . ? C44 H44 0.9300 . ? C45 Cl3 1.627(15) . ? C45 Cl2 1.793(15) 2_666 ? C45 Cl1 1.825(13) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? Cl2 C45 1.793(15) 2_666 ? 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 N2 84.78(17) . . ? N1 Ru1 C6 129.76(18) . . ? N2 Ru1 C6 144.75(18) . . ? N1 Ru1 C5 98.46(18) . . ? N2 Ru1 C5 164.90(18) . . ? C6 Ru1 C5 37.27(18) . . ? N1 Ru1 C7 166.67(18) . . ? N2 Ru1 C7 108.06(18) . . ? C6 Ru1 C7 38.23(18) . . ? C5 Ru1 C7 68.21(18) . . ? N1 Ru1 C2 144.21(19) . . ? N2 Ru1 C2 88.32(17) . . ? C6 Ru1 C2 67.67(19) . . ? C5 Ru1 C2 80.42(18) . . ? C7 Ru1 C2 36.76(19) . . ? N1 Ru1 C4 90.81(18) . . ? N2 Ru1 C4 128.41(18) . . ? C6 Ru1 C4 66.32(19) . . ? C5 Ru1 C4 37.27(18) . . ? C7 Ru1 C4 78.49(19) . . ? C2 Ru1 C4 66.59(19) . . ? N1 Ru1 C3 109.70(18) . . ? N2 Ru1 C3 97.89(17) . . ? C6 Ru1 C3 78.48(19) . . ? C5 Ru1 C3 67.09(19) . . ? C7 Ru1 C3 65.89(19) . . ? C2 Ru1 C3 36.8(2) . . ? C4 Ru1 C3 36.56(19) . . ? N1 Ru1 P1 84.27(12) . . ? N2 Ru1 P1 86.60(12) . . ? C6 Ru1 P1 89.92(14) . . ? C5 Ru1 P1 108.36(14) . . ? C7 Ru1 P1 99.70(14) . . ? C2 Ru1 P1 130.37(15) . . ? C4 Ru1 P1 144.12(13) . . ? C3 Ru1 P1 165.59(14) . . ? C14 P1 C20 108.6(2) . . ? C14 P1 C13 104.2(2) . . ? C20 P1 C13 106.4(2) . . ? C14 P1 Ru1 111.64(16) . . ? C20 P1 Ru1 114.13(16) . . ? C13 P1 Ru1 111.28(16) . . ? N3 P2 C39 105.6(2) . . ? N3 P2 C33 114.6(2) . . ? C39 P2 C33 107.0(2) . . ? N3 P2 C13 117.7(2) . . ? C39 P2 C13 106.4(2) . . ? C33 P2 C13 104.8(2) . . ? C11 N1 Ru1 176.9(5) . . ? C12 N2 Ru1 166.2(5) . . ? C26 N3 P2 139.0(4) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C7 C2 C3 119.7(5) . . ? C7 C2 C1 120.5(5) . . ? C3 C2 C1 119.7(5) . . ? C7 C2 Ru1 71.5(3) . . ? C3 C2 Ru1 72.9(3) . . ? C1 C2 Ru1 127.3(4) . . ? C4 C3 C2 120.2(5) . . ? C4 C3 Ru1 71.0(3) . . ? C2 C3 Ru1 70.3(3) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? Ru1 C3 H3 131.7 . . ? C3 C4 C5 121.6(5) . . ? C3 C4 Ru1 72.5(3) . . ? C5 C4 Ru1 70.7(3) . . ? C3 C4 H4 119.2 . . ? C5 C4 H4 119.2 . . ? Ru1 C4 H4 130.4 . . ? C6 C5 C4 117.1(4) . . ? C6 C5 C8 120.2(5) . . ? C4 C5 C8 122.5(5) . . ? C6 C5 Ru1 69.6(3) . . ? C4 C5 Ru1 72.1(3) . . ? C8 C5 Ru1 132.8(4) . . ? C5 C6 C7 122.1(5) . . ? C5 C6 Ru1 73.1(3) . . ? C7 C6 Ru1 72.7(3) . . ? C5 C6 H6 118.9 . . ? C7 C6 H6 118.9 . . ? Ru1 C6 H6 127.5 . . ? C2 C7 C6 119.0(5) . . ? C2 C7 Ru1 71.7(3) . . ? C6 C7 Ru1 69.1(3) . . ? C2 C7 H7 120.5 . . ? C6 C7 H7 120.5 . . ? Ru1 C7 H7 131.4 . . ? C5 C8 C10 108.7(5) . . ? C5 C8 C9 114.5(5) . . ? C10 C8 C9 110.2(5) . . ? C5 C8 H8 107.8 . . ? C10 C8 H8 107.8 . . ? C9 C8 H8 107.8 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N1 C11 O1 178.0(8) . . ? N2 C12 O2 178.6(9) . . ? P2 C13 P1 120.4(3) . . ? P2 C13 H13A 107.2 . . ? P1 C13 H13A 107.2 . . ? P2 C13 H13B 107.2 . . ? P1 C13 H13B 107.2 . . ? H13A C13 H13B 106.8 . . ? C19 C14 C15 118.2(4) . . ? C19 C14 P1 122.4(4) . . ? C15 C14 P1 119.0(4) . . ? C16 C15 C14 120.8(5) . . ? C16 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C15 C16 C17 120.5(6) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C18 C17 C16 119.7(5) . . ? C18 C17 H17 120.2 . . ? C16 C17 H17 120.2 . . ? C17 C18 C19 120.2(5) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C14 C19 C18 120.6(5) . . ? C14 C19 H19 119.7 . . ? C18 C19 H19 119.7 . . ? C25 C20 C21 118.3(5) . . ? C25 C20 P1 118.3(4) . . ? C21 C20 P1 123.3(4) . . ? C22 C21 C20 120.1(5) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C23 C22 C21 121.1(6) . . ? C23 C22 H22 119.4 . . ? C21 C22 H22 119.4 . . ? C22 C23 C24 120.2(5) . . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.9 . . ? C25 C24 C23 119.6(5) . . ? C25 C24 H24 120.2 . . ? C23 C24 H24 120.2 . . ? C24 C25 C20 120.6(5) . . ? C24 C25 H25 119.7 . . ? C20 C25 H25 119.7 . . ? N3 C26 C31 118.7(4) . . ? N3 C26 C27 127.4(4) . . ? C31 C26 C27 113.8(4) . . ? F1 C27 C28 118.8(4) . . ? F1 C27 C26 118.3(4) . . ? C28 C27 C26 122.9(5) . . ? F2 C28 C27 119.6(5) . . ? F2 C28 C29 118.4(5) . . ? C27 C28 C29 121.9(5) . . ? C30 C29 C28 114.7(4) . . ? C30 C29 C32 121.1(5) . . ? C28 C29 C32 124.2(5) . . ? C31 C30 F3 119.3(4) . . ? C31 C30 C29 123.4(5) . . ? F3 C30 C29 117.2(4) . . ? C30 C31 F4 118.8(4) . . ? C30 C31 C26 123.2(4) . . ? F4 C31 C26 118.0(4) . . ? N4 C32 C29 176.7(8) . . ? C33 C34 C35 118.8(6) . . ? C33 C34 H34 120.6 . . ? C35 C34 H34 120.6 . . ? C34 C33 C38 120.0(5) . . ? C34 C33 P2 121.9(4) . . ? C38 C33 P2 118.1(4) . . ? C36 C35 C34 120.1(6) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C35 C36 C37 120.5(5) . . ? C35 C36 H36 119.8 . . ? C37 C36 H36 119.8 . . ? C36 C37 C38 120.5(6) . . ? C36 C37 H37 119.7 . . ? C38 C37 H37 119.7 . . ? C37 C38 C33 120.1(6) . . ? C37 C38 H38 120.0 . . ? C33 C38 H38 120.0 . . ? C40 C39 C44 119.7(5) . . ? C40 C39 P2 121.6(4) . . ? C44 C39 P2 118.7(4) . . ? C41 C40 C39 120.5(6) . . ? C41 C40 H40 119.7 . . ? C39 C40 H40 119.7 . . ? C40 C41 C42 119.5(6) . . ? C40 C41 H41 120.2 . . ? C42 C41 H41 120.2 . . ? C43 C42 C41 120.0(5) . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C42 C43 C44 121.4(6) . . ? C42 C43 H43 119.3 . . ? C44 C43 H43 119.3 . . ? C43 C44 C39 118.7(5) . . ? C43 C44 H44 120.7 . . ? C39 C44 H44 120.7 . . ? Cl3 C45 Cl2 38.5(5) . 2_666 ? Cl3 C45 Cl1 110.6(7) . . ? Cl2 C45 Cl1 100.9(7) 2_666 . ? Cl3 C45 H45A 109.5 . . ? Cl2 C45 H45A 78.9 2_666 . ? Cl1 C45 H45A 109.5 . . ? Cl3 C45 H45B 109.5 . . ? Cl2 C45 H45B 143.6 2_666 . ? Cl1 C45 H45B 109.5 . . ? H45A C45 H45B 108.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Ru1 P1 C14 72.5(2) . . . . ? N2 Ru1 P1 C14 157.6(2) . . . . ? C6 Ru1 P1 C14 -57.5(2) . . . . ? C5 Ru1 P1 C14 -24.5(2) . . . . ? C7 Ru1 P1 C14 -94.6(2) . . . . ? C2 Ru1 P1 C14 -117.5(2) . . . . ? C4 Ru1 P1 C14 -10.9(3) . . . . ? C3 Ru1 P1 C14 -93.6(6) . . . . ? N1 Ru1 P1 C20 -163.8(2) . . . . ? N2 Ru1 P1 C20 -78.7(2) . . . . ? C6 Ru1 P1 C20 66.2(2) . . . . ? C5 Ru1 P1 C20 99.1(2) . . . . ? C7 Ru1 P1 C20 29.0(2) . . . . ? C2 Ru1 P1 C20 6.2(2) . . . . ? C4 Ru1 P1 C20 112.8(3) . . . . ? C3 Ru1 P1 C20 30.0(6) . . . . ? N1 Ru1 P1 C13 -43.4(2) . . . . ? N2 Ru1 P1 C13 41.7(2) . . . . ? C6 Ru1 P1 C13 -173.4(2) . . . . ? C5 Ru1 P1 C13 -140.4(2) . . . . ? C7 Ru1 P1 C13 149.5(2) . . . . ? C2 Ru1 P1 C13 126.6(2) . . . . ? C4 Ru1 P1 C13 -126.8(3) . . . . ? C3 Ru1 P1 C13 150.5(6) . . . . ? N2 Ru1 N1 C11 30(8) . . . . ? C6 Ru1 N1 C11 -158(8) . . . . ? C5 Ru1 N1 C11 -135(8) . . . . ? C7 Ru1 N1 C11 -135(8) . . . . ? C2 Ru1 N1 C11 -50(8) . . . . ? C4 Ru1 N1 C11 -99(8) . . . . ? C3 Ru1 N1 C11 -67(8) . . . . ? P1 Ru1 N1 C11 117(8) . . . . ? N1 Ru1 N2 C12 -13.7(19) . . . . ? C6 Ru1 N2 C12 176.7(18) . . . . ? C5 Ru1 N2 C12 90(2) . . . . ? C7 Ru1 N2 C12 162.7(19) . . . . ? C2 Ru1 N2 C12 131.2(19) . . . . ? C4 Ru1 N2 C12 73.2(19) . . . . ? C3 Ru1 N2 C12 95.6(19) . . . . ? P1 Ru1 N2 C12 -98.2(19) . . . . ? C39 P2 N3 C26 -171.8(5) . . . . ? C33 P2 N3 C26 70.6(6) . . . . ? C13 P2 N3 C26 -53.3(6) . . . . ? N1 Ru1 C2 C7 -157.4(3) . . . . ? N2 Ru1 C2 C7 123.9(3) . . . . ? C6 Ru1 C2 C7 -29.7(3) . . . . ? C5 Ru1 C2 C7 -66.2(3) . . . . ? C4 Ru1 C2 C7 -102.5(3) . . . . ? C3 Ru1 C2 C7 -130.5(4) . . . . ? P1 Ru1 C2 C7 39.8(3) . . . . ? N1 Ru1 C2 C3 -26.9(5) . . . . ? N2 Ru1 C2 C3 -105.6(3) . . . . ? C6 Ru1 C2 C3 100.9(3) . . . . ? C5 Ru1 C2 C3 64.3(3) . . . . ? C7 Ru1 C2 C3 130.5(4) . . . . ? C4 Ru1 C2 C3 28.1(3) . . . . ? P1 Ru1 C2 C3 170.3(2) . . . . ? N1 Ru1 C2 C1 87.8(6) . . . . ? N2 Ru1 C2 C1 9.1(5) . . . . ? C6 Ru1 C2 C1 -144.4(6) . . . . ? C5 Ru1 C2 C1 179.0(5) . . . . ? C7 Ru1 C2 C1 -114.8(6) . . . . ? C4 Ru1 C2 C1 142.7(6) . . . . ? C3 Ru1 C2 C1 114.7(6) . . . . ? P1 Ru1 C2 C1 -75.0(5) . . . . ? C7 C2 C3 C4 3.6(7) . . . . ? C1 C2 C3 C4 -176.1(5) . . . . ? Ru1 C2 C3 C4 -52.5(4) . . . . ? C7 C2 C3 Ru1 56.1(4) . . . . ? C1 C2 C3 Ru1 -123.6(5) . . . . ? N1 Ru1 C3 C4 -62.8(3) . . . . ? N2 Ru1 C3 C4 -150.0(3) . . . . ? C6 Ru1 C3 C4 65.6(3) . . . . ? C5 Ru1 C3 C4 28.3(3) . . . . ? C7 Ru1 C3 C4 103.7(3) . . . . ? C2 Ru1 C3 C4 133.6(4) . . . . ? P1 Ru1 C3 C4 102.6(6) . . . . ? N1 Ru1 C3 C2 163.7(3) . . . . ? N2 Ru1 C3 C2 76.4(3) . . . . ? C6 Ru1 C3 C2 -68.0(3) . . . . ? C5 Ru1 C3 C2 -105.3(3) . . . . ? C7 Ru1 C3 C2 -29.9(3) . . . . ? C4 Ru1 C3 C2 -133.6(4) . . . . ? P1 Ru1 C3 C2 -31.0(7) . . . . ? C2 C3 C4 C5 -0.8(7) . . . . ? Ru1 C3 C4 C5 -53.0(4) . . . . ? C2 C3 C4 Ru1 52.2(4) . . . . ? N1 Ru1 C4 C3 123.2(3) . . . . ? N2 Ru1 C4 C3 39.2(4) . . . . ? C6 Ru1 C4 C3 -103.0(3) . . . . ? C5 Ru1 C4 C3 -133.9(4) . . . . ? C7 Ru1 C4 C3 -64.8(3) . . . . ? C2 Ru1 C4 C3 -28.2(3) . . . . ? P1 Ru1 C4 C3 -155.5(2) . . . . ? N1 Ru1 C4 C5 -103.0(3) . . . . ? N2 Ru1 C4 C5 173.0(3) . . . . ? C6 Ru1 C4 C5 30.8(3) . . . . ? C7 Ru1 C4 C5 69.0(3) . . . . ? C2 Ru1 C4 C5 105.6(3) . . . . ? C3 Ru1 C4 C5 133.9(4) . . . . ? P1 Ru1 C4 C5 -21.7(4) . . . . ? C3 C4 C5 C6 -0.9(7) . . . . ? Ru1 C4 C5 C6 -54.7(4) . . . . ? C3 C4 C5 C8 -176.3(5) . . . . ? Ru1 C4 C5 C8 129.9(5) . . . . ? C3 C4 C5 Ru1 53.8(4) . . . . ? N1 Ru1 C5 C6 -150.7(3) . . . . ? N2 Ru1 C5 C6 107.8(7) . . . . ? C7 Ru1 C5 C6 29.4(3) . . . . ? C2 Ru1 C5 C6 65.5(3) . . . . ? C4 Ru1 C5 C6 129.2(4) . . . . ? C3 Ru1 C5 C6 101.4(3) . . . . ? P1 Ru1 C5 C6 -64.0(3) . . . . ? N1 Ru1 C5 C4 80.1(3) . . . . ? N2 Ru1 C5 C4 -21.3(8) . . . . ? C6 Ru1 C5 C4 -129.2(4) . . . . ? C7 Ru1 C5 C4 -99.8(3) . . . . ? C2 Ru1 C5 C4 -63.7(3) . . . . ? C3 Ru1 C5 C4 -27.8(3) . . . . ? P1 Ru1 C5 C4 166.8(3) . . . . ? N1 Ru1 C5 C8 -38.0(5) . . . . ? N2 Ru1 C5 C8 -139.4(6) . . . . ? C6 Ru1 C5 C8 112.7(6) . . . . ? C7 Ru1 C5 C8 142.1(5) . . . . ? C2 Ru1 C5 C8 178.2(5) . . . . ? C4 Ru1 C5 C8 -118.1(6) . . . . ? C3 Ru1 C5 C8 -145.9(5) . . . . ? P1 Ru1 C5 C8 48.7(5) . . . . ? C4 C5 C6 C7 -0.1(7) . . . . ? C8 C5 C6 C7 175.4(4) . . . . ? Ru1 C5 C6 C7 -56.0(4) . . . . ? C4 C5 C6 Ru1 56.0(4) . . . . ? C8 C5 C6 Ru1 -128.5(5) . . . . ? N1 Ru1 C6 C5 39.0(4) . . . . ? N2 Ru1 C6 C5 -154.5(3) . . . . ? C7 Ru1 C6 C5 -132.6(5) . . . . ? C2 Ru1 C6 C5 -104.0(3) . . . . ? C4 Ru1 C6 C5 -30.8(3) . . . . ? C3 Ru1 C6 C5 -67.2(3) . . . . ? P1 Ru1 C6 C5 121.5(3) . . . . ? N1 Ru1 C6 C7 171.6(3) . . . . ? N2 Ru1 C6 C7 -21.9(5) . . . . ? C5 Ru1 C6 C7 132.6(5) . . . . ? C2 Ru1 C6 C7 28.6(3) . . . . ? C4 Ru1 C6 C7 101.8(3) . . . . ? C3 Ru1 C6 C7 65.5(3) . . . . ? P1 Ru1 C6 C7 -105.9(3) . . . . ? C3 C2 C7 C6 -4.6(7) . . . . ? C1 C2 C7 C6 175.2(5) . . . . ? Ru1 C2 C7 C6 52.2(4) . . . . ? C3 C2 C7 Ru1 -56.8(4) . . . . ? C1 C2 C7 Ru1 123.0(5) . . . . ? C5 C6 C7 C2 2.8(7) . . . . ? Ru1 C6 C7 C2 -53.4(4) . . . . ? C5 C6 C7 Ru1 56.2(4) . . . . ? N1 Ru1 C7 C2 103.3(7) . . . . ? N2 Ru1 C7 C2 -60.8(3) . . . . ? C6 Ru1 C7 C2 132.3(5) . . . . ? C5 Ru1 C7 C2 103.6(3) . . . . ? C4 Ru1 C7 C2 66.1(3) . . . . ? C3 Ru1 C7 C2 29.9(3) . . . . ? P1 Ru1 C7 C2 -150.4(3) . . . . ? N1 Ru1 C7 C6 -29.0(9) . . . . ? N2 Ru1 C7 C6 166.9(3) . . . . ? C5 Ru1 C7 C6 -28.7(3) . . . . ? C2 Ru1 C7 C6 -132.3(5) . . . . ? C4 Ru1 C7 C6 -66.2(3) . . . . ? C3 Ru1 C7 C6 -102.4(3) . . . . ? P1 Ru1 C7 C6 77.3(3) . . . . ? C6 C5 C8 C10 -87.0(6) . . . . ? C4 C5 C8 C10 88.3(6) . . . . ? Ru1 C5 C8 C10 -176.4(4) . . . . ? C6 C5 C8 C9 149.4(5) . . . . ? C4 C5 C8 C9 -35.3(7) . . . . ? Ru1 C5 C8 C9 60.0(7) . . . . ? Ru1 N1 C11 O1 -176(13) . . . . ? Ru1 N2 C12 O2 -145(31) . . . . ? N3 P2 C13 P1 -42.5(4) . . . . ? C39 P2 C13 P1 75.6(3) . . . . ? C33 P2 C13 P1 -171.2(3) . . . . ? C14 P1 C13 P2 85.4(3) . . . . ? C20 P1 C13 P2 -29.3(4) . . . . ? Ru1 P1 C13 P2 -154.2(2) . . . . ? C20 P1 C14 C19 -31.1(5) . . . . ? C13 P1 C14 C19 -144.2(4) . . . . ? Ru1 P1 C14 C19 95.7(4) . . . . ? C20 P1 C14 C15 156.4(4) . . . . ? C13 P1 C14 C15 43.3(5) . . . . ? Ru1 P1 C14 C15 -76.9(4) . . . . ? C19 C14 C15 C16 2.6(8) . . . . ? P1 C14 C15 C16 175.4(4) . . . . ? C14 C15 C16 C17 -0.6(9) . . . . ? C15 C16 C17 C18 -1.2(10) . . . . ? C16 C17 C18 C19 1.0(10) . . . . ? C15 C14 C19 C18 -2.8(8) . . . . ? P1 C14 C19 C18 -175.4(4) . . . . ? C17 C18 C19 C14 1.1(9) . . . . ? C14 P1 C20 C25 159.1(4) . . . . ? C13 P1 C20 C25 -89.3(4) . . . . ? Ru1 P1 C20 C25 33.8(4) . . . . ? C14 P1 C20 C21 -24.8(5) . . . . ? C13 P1 C20 C21 86.9(4) . . . . ? Ru1 P1 C20 C21 -150.0(3) . . . . ? C25 C20 C21 C22 -2.5(7) . . . . ? P1 C20 C21 C22 -178.7(4) . . . . ? C20 C21 C22 C23 1.8(8) . . . . ? C21 C22 C23 C24 -0.2(9) . . . . ? C22 C23 C24 C25 -0.7(8) . . . . ? C23 C24 C25 C20 -0.1(8) . . . . ? C21 C20 C25 C24 1.7(7) . . . . ? P1 C20 C25 C24 178.1(4) . . . . ? P2 N3 C26 C31 169.1(4) . . . . ? P2 N3 C26 C27 -12.6(9) . . . . ? N3 C26 C27 F1 0.0(8) . . . . ? C31 C26 C27 F1 178.4(4) . . . . ? N3 C26 C27 C28 -179.6(5) . . . . ? C31 C26 C27 C28 -1.3(8) . . . . ? F1 C27 C28 F2 1.1(8) . . . . ? C26 C27 C28 F2 -179.2(5) . . . . ? F1 C27 C28 C29 -176.7(5) . . . . ? C26 C27 C28 C29 2.9(9) . . . . ? F2 C28 C29 C30 179.0(5) . . . . ? C27 C28 C29 C30 -3.1(9) . . . . ? F2 C28 C29 C32 -0.3(10) . . . . ? C27 C28 C29 C32 177.5(7) . . . . ? C28 C29 C30 C31 2.1(9) . . . . ? C32 C29 C30 C31 -178.6(6) . . . . ? C28 C29 C30 F3 179.8(5) . . . . ? C32 C29 C30 F3 -0.9(9) . . . . ? F3 C30 C31 F4 0.6(7) . . . . ? C29 C30 C31 F4 178.3(5) . . . . ? F3 C30 C31 C26 -178.4(5) . . . . ? C29 C30 C31 C26 -0.7(9) . . . . ? N3 C26 C31 C30 178.6(5) . . . . ? C27 C26 C31 C30 0.2(7) . . . . ? N3 C26 C31 F4 -0.4(7) . . . . ? C27 C26 C31 F4 -178.9(4) . . . . ? C30 C29 C32 N4 -4(19) . . . . ? C28 C29 C32 N4 176(18) . . . . ? C35 C34 C33 C38 1.1(7) . . . . ? C35 C34 C33 P2 -177.0(4) . . . . ? N3 P2 C33 C34 -165.3(4) . . . . ? C39 P2 C33 C34 78.0(4) . . . . ? C13 P2 C33 C34 -34.8(4) . . . . ? N3 P2 C33 C38 16.5(5) . . . . ? C39 P2 C33 C38 -100.2(4) . . . . ? C13 P2 C33 C38 147.0(4) . . . . ? C33 C34 C35 C36 1.1(8) . . . . ? C34 C35 C36 C37 -2.7(9) . . . . ? C35 C36 C37 C38 2.1(10) . . . . ? C36 C37 C38 C33 0.1(9) . . . . ? C34 C33 C38 C37 -1.7(8) . . . . ? P2 C33 C38 C37 176.5(5) . . . . ? N3 P2 C39 C40 175.0(4) . . . . ? C33 P2 C39 C40 -62.4(5) . . . . ? C13 P2 C39 C40 49.2(5) . . . . ? N3 P2 C39 C44 -5.3(4) . . . . ? C33 P2 C39 C44 117.2(4) . . . . ? C13 P2 C39 C44 -131.2(4) . . . . ? C44 C39 C40 C41 2.8(8) . . . . ? P2 C39 C40 C41 -177.5(5) . . . . ? C39 C40 C41 C42 -3.8(9) . . . . ? C40 C41 C42 C43 3.5(10) . . . . ? C41 C42 C43 C44 -2.3(9) . . . . ? C42 C43 C44 C39 1.3(8) . . . . ? C40 C39 C44 C43 -1.5(7) . . . . ? P2 C39 C44 C43 178.8(4) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 70.01 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 2.872 _refine_diff_density_min -1.357 _refine_diff_density_rms 0.127 #======END