# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Andrew J.P. White' _publ_contact_author_email a.white@imperial.ac.uk loop_ _publ_author_name S.Naeem A.L.Thompson A.J.P.White L.Delaude J.D.E.T.Wilton-Ely data_4 _database_code_depnum_ccdc_archive 'CCDC 801405' #TrackingRef '- Wilton-Ely dithiocarboxylates CIF.cif' #============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; . ; _chemical_name_common . _chemical_melting_point 'not measured' _chemical_formula_moiety 'C56 H55 N2 O P2 S2 Ru, F6 P, 1.75(C H2 Cl2)' _chemical_formula_sum 'C57.75 H58.50 Cl3.50 F6 N2 O P3 Ru S2' _chemical_formula_weight 1292.74 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' 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 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 12.45635(19) _cell_length_b 37.8723(4) _cell_length_c 13.4521(2) _cell_angle_alpha 90.00 _cell_angle_beta 111.2767(18) _cell_angle_gamma 90.00 _cell_volume 5913.48(16) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 19020 _cell_measurement_theta_min 3.0766 _cell_measurement_theta_max 32.3118 _exptl_crystal_description blocks _exptl_crystal_colour 'Ruby red' _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.452 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2646 _exptl_absorpt_coefficient_mu 0.635 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.841 _exptl_absorpt_correction_T_max 0.928 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) (compiled Aug 2 2010,13:00:58) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_special_details ; . ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OD Xcalibur 3' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean 15.9825 _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 34791 _diffrn_reflns_av_R_equivalents 0.0232 _diffrn_reflns_av_sigmaI/netI 0.0462 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -46 _diffrn_reflns_limit_k_max 55 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 32.38 _reflns_number_total 19116 _reflns_number_gt 16803 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd' _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^)+(0.0242P)^2^+9.0874P] 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 19116 _refine_ls_number_parameters 839 _refine_ls_number_restraints 999 _refine_ls_R_factor_all 0.0678 _refine_ls_R_factor_gt 0.0574 _refine_ls_wR_factor_ref 0.1191 _refine_ls_wR_factor_gt 0.1145 _refine_ls_goodness_of_fit_ref 1.201 _refine_ls_restrained_S_all 1.241 _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 Ru Ru 0.622910(16) 0.354968(5) 0.618021(15) 0.01462(5) Uani 1 1 d . . . P1 P 0.69923(5) 0.377681(17) 0.49284(5) 0.01640(12) Uani 1 1 d . . . P2 P 0.55607(6) 0.322799(17) 0.73781(5) 0.01709(12) Uani 1 1 d . . . S1 S 0.49487(6) 0.406822(17) 0.59019(5) 0.02182(12) Uani 1 1 d D A . C2 C 0.5945(2) 0.42450(7) 0.6988(2) 0.0205(5) Uani 1 1 d D . . S3 S 0.71240(5) 0.399680(17) 0.75698(5) 0.02033(12) Uani 1 1 d D A . C4 C 0.5744(5) 0.45875(10) 0.7389(5) 0.0241(16) Uani 0.767(12) 1 d PDU A 1 N5 N 0.6312(5) 0.48897(10) 0.7420(5) 0.0338(10) Uani 0.767(12) 1 d PDU A 1 C6 C 0.5834(6) 0.51493(12) 0.7845(6) 0.0444(16) Uani 0.767(12) 1 d PDU A 1 H6A H 0.6081 0.5388 0.7964 0.053 Uiso 0.767(12) 1 calc PR A 1 C7 C 0.4966(6) 0.50063(14) 0.8059(6) 0.0410(14) Uani 0.767(12) 1 d PDU A 1 H7A H 0.4481 0.5125 0.8357 0.049 Uiso 0.767(12) 1 calc PR A 1 N8 N 0.4899(5) 0.46556(14) 0.7770(5) 0.0270(17) Uani 0.767(12) 1 d PDU A 1 C9 C 0.7280(5) 0.49495(12) 0.7049(5) 0.0383(14) Uani 0.767(12) 1 d PD A 1 H9A H 0.7456 0.4722 0.6763 0.046 Uiso 0.767(12) 1 calc PR A 1 C10 C 0.8323(6) 0.5066(3) 0.7929(8) 0.089(4) Uani 0.767(12) 1 d PDU A 1 H10A H 0.8552 0.4886 0.8488 0.133 Uiso 0.767(12) 1 calc PR A 1 H10B H 0.8163 0.5288 0.8224 0.133 Uiso 0.767(12) 1 calc PR A 1 H10C H 0.8948 0.5103 0.7660 0.133 Uiso 0.767(12) 1 calc PR A 1 C11 C 0.6848(8) 0.52143(18) 0.6130(8) 0.083(3) Uani 0.767(12) 1 d PDU A 1 H11A H 0.6162 0.5119 0.5570 0.125 Uiso 0.767(12) 1 calc PR A 1 H11B H 0.7453 0.5256 0.5838 0.125 Uiso 0.767(12) 1 calc PR A 1 H11C H 0.6653 0.5437 0.6394 0.125 Uiso 0.767(12) 1 calc PR A 1 C12 C 0.4051(5) 0.4401(2) 0.7890(6) 0.0244(17) Uani 0.767(12) 1 d PDU A 1 H12A H 0.4250 0.4160 0.7706 0.029 Uiso 0.767(12) 1 calc PR A 1 C13 C 0.4134(10) 0.4398(4) 0.9045(6) 0.046(2) Uani 0.767(12) 1 d PDU A 1 H13A H 0.4918 0.4333 0.9508 0.069 Uiso 0.767(12) 1 calc PR A 1 H13B H 0.3587 0.4225 0.9130 0.069 Uiso 0.767(12) 1 calc PR A 1 H13C H 0.3949 0.4633 0.9241 0.069 Uiso 0.767(12) 1 calc PR A 1 C14 C 0.2855(5) 0.4499(2) 0.7101(6) 0.0391(15) Uani 0.767(12) 1 d PDU A 1 H14A H 0.2865 0.4502 0.6376 0.059 Uiso 0.767(12) 1 calc PR A 1 H14B H 0.2641 0.4733 0.7278 0.059 Uiso 0.767(12) 1 calc PR A 1 H14C H 0.2293 0.4324 0.7143 0.059 Uiso 0.767(12) 1 calc PR A 1 C4' C 0.5828(12) 0.4580(3) 0.7488(9) 0.023(6) Uiso 0.233(12) 1 d PDU A 2 N5' N 0.6552(10) 0.4860(3) 0.7698(9) 0.020(3) Uiso 0.233(12) 1 d PDU A 2 C6' C 0.6135(14) 0.5116(4) 0.8185(11) 0.029(4) Uiso 0.233(12) 1 d PDU A 2 H6'A H 0.6473 0.5341 0.8412 0.034 Uiso 0.233(12) 1 calc PR A 2 C7' C 0.5170(16) 0.4994(5) 0.8284(14) 0.037(5) Uiso 0.233(12) 1 d PDU A 2 H7'A H 0.4701 0.5116 0.8593 0.044 Uiso 0.233(12) 1 calc PR A 2 N8' N 0.4987(13) 0.4660(5) 0.7857(12) 0.026(6) Uiso 0.233(12) 1 d PDU A 2 C9' C 0.7618(12) 0.4907(5) 0.7450(12) 0.034(4) Uiso 0.233(12) 1 d PD A 2 H9'A H 0.7643 0.4709 0.6967 0.041 Uiso 0.233(12) 1 calc PR A 2 C10' C 0.8663(14) 0.4884(5) 0.8400(13) 0.045(4) Uiso 0.233(12) 1 d PD A 2 H10D H 0.8674 0.4658 0.8759 0.068 Uiso 0.233(12) 1 calc PR A 2 H10E H 0.8678 0.5078 0.8886 0.068 Uiso 0.233(12) 1 calc PR A 2 H10F H 0.9339 0.4899 0.8193 0.068 Uiso 0.233(12) 1 calc PR A 2 C11' C 0.7537(17) 0.5252(4) 0.6829(15) 0.047(5) Uiso 0.233(12) 1 d PD A 2 H11D H 0.8220 0.5276 0.6636 0.070 Uiso 0.233(12) 1 calc PR A 2 H11E H 0.7496 0.5452 0.7275 0.070 Uiso 0.233(12) 1 calc PR A 2 H11F H 0.6844 0.5247 0.6180 0.070 Uiso 0.233(12) 1 calc PR A 2 C12' C 0.4011(18) 0.4427(8) 0.7807(18) 0.026(6) Uiso 0.233(12) 1 d PDU A 2 H12B H 0.4164 0.4187 0.7576 0.032 Uiso 0.233(12) 1 calc PR A 2 C13' C 0.396(3) 0.4394(8) 0.8916(19) 0.023(4) Uiso 0.233(12) 1 d PDU A 2 H13D H 0.4712 0.4313 0.9416 0.035 Uiso 0.233(12) 1 calc PR A 2 H13E H 0.3366 0.4224 0.8900 0.035 Uiso 0.233(12) 1 calc PR A 2 H13F H 0.3782 0.4625 0.9146 0.035 Uiso 0.233(12) 1 calc PR A 2 C14' C 0.2912(19) 0.4567(7) 0.697(2) 0.032(5) Uiso 0.233(12) 1 d PDU A 2 H14D H 0.2982 0.4561 0.6269 0.049 Uiso 0.233(12) 1 calc PR A 2 H14E H 0.2784 0.4811 0.7147 0.049 Uiso 0.233(12) 1 calc PR A 2 H14F H 0.2260 0.4420 0.6960 0.049 Uiso 0.233(12) 1 calc PR A 2 C15 C 0.7670(2) 0.32241(7) 0.6692(2) 0.0182(4) Uani 1 1 d . . . H15A H 0.7726 0.3052 0.6201 0.022 Uiso 1 1 calc R . . C16 C 0.8533(2) 0.32331(7) 0.7651(2) 0.0211(5) Uani 1 1 d . . . H16A H 0.8460 0.3398 0.8153 0.025 Uiso 1 1 calc R . . C17 C 0.9582(2) 0.30123(7) 0.8000(2) 0.0214(5) Uani 1 1 d . . . C18 C 0.9963(2) 0.28232(8) 0.7299(2) 0.0252(5) Uani 1 1 d . . . H18A H 0.9552 0.2841 0.6552 0.030 Uiso 1 1 calc R . . C19 C 1.0936(2) 0.26102(8) 0.7681(3) 0.0289(6) Uani 1 1 d . . . H19A H 1.1168 0.2481 0.7189 0.035 Uiso 1 1 calc R . . C20 C 1.1577(2) 0.25817(8) 0.8767(3) 0.0289(6) Uani 1 1 d . . . C21 C 1.1214(3) 0.27747(9) 0.9460(2) 0.0311(6) Uani 1 1 d . . . H21A H 1.1641 0.2762 1.0205 0.037 Uiso 1 1 calc R . . C22 C 1.0238(2) 0.29862(8) 0.9088(2) 0.0272(6) Uani 1 1 d . . . H22A H 1.0012 0.3116 0.9584 0.033 Uiso 1 1 calc R . . C23 C 1.2629(3) 0.23463(10) 0.9172(3) 0.0430(8) Uani 1 1 d . . . H23A H 1.3315 0.2483 0.9219 0.064 Uiso 1 1 calc R . . H23B H 1.2537 0.2148 0.8680 0.064 Uiso 1 1 calc R . . H23C H 1.2718 0.2256 0.9880 0.064 Uiso 1 1 calc R . . C24 C 0.5364(2) 0.32550(7) 0.5087(2) 0.0222(5) Uani 1 1 d . . . O24 O 0.4829(2) 0.30794(7) 0.43923(18) 0.0405(6) Uani 1 1 d . . . C25 C 0.7927(2) 0.41630(7) 0.5333(2) 0.0197(5) Uani 1 1 d . . . C26 C 0.8857(2) 0.41492(8) 0.6306(2) 0.0242(5) Uani 1 1 d . . . H26A H 0.8961 0.3947 0.6748 0.029 Uiso 1 1 calc R . . C27 C 0.9629(3) 0.44285(8) 0.6633(3) 0.0303(6) Uani 1 1 d . . . H27A H 1.0265 0.4414 0.7289 0.036 Uiso 1 1 calc R . . C28 C 0.9472(3) 0.47281(9) 0.6002(3) 0.0367(7) Uani 1 1 d . . . H28A H 0.9999 0.4919 0.6224 0.044 Uiso 1 1 calc R . . C29 C 0.8547(3) 0.47468(9) 0.5052(3) 0.0369(7) Uani 1 1 d . . . H29A H 0.8437 0.4953 0.4624 0.044 Uiso 1 1 calc R . . C30 C 0.7770(3) 0.44673(8) 0.4710(3) 0.0301(6) Uani 1 1 d . . . H30A H 0.7135 0.4484 0.4053 0.036 Uiso 1 1 calc R . . C31 C 0.5937(2) 0.38811(7) 0.3602(2) 0.0207(5) Uani 1 1 d . . . C32 C 0.4753(2) 0.38619(7) 0.3382(2) 0.0225(5) Uani 1 1 d . . . H32A H 0.4482 0.3822 0.3948 0.027 Uiso 1 1 calc R . . C33 C 0.3967(3) 0.39000(8) 0.2345(2) 0.0273(6) Uani 1 1 d . . . H33A H 0.3164 0.3887 0.2207 0.033 Uiso 1 1 calc R . . C34 C 0.4350(3) 0.39567(8) 0.1514(2) 0.0297(6) Uani 1 1 d . . . H34A H 0.3813 0.3977 0.0803 0.036 Uiso 1 1 calc R . . C35 C 0.5525(3) 0.39834(9) 0.1722(2) 0.0317(6) Uani 1 1 d . . . H35A H 0.5790 0.4029 0.1154 0.038 Uiso 1 1 calc R . . C36 C 0.6312(3) 0.39442(8) 0.2754(2) 0.0287(6) Uani 1 1 d . . . H36A H 0.7113 0.3960 0.2887 0.034 Uiso 1 1 calc R . . C37 C 0.7882(2) 0.34572(7) 0.4536(2) 0.0194(5) Uani 1 1 d . . . C38 C 0.7329(2) 0.32076(8) 0.3752(2) 0.0275(6) Uani 1 1 d . . . H38A H 0.6512 0.3204 0.3443 0.033 Uiso 1 1 calc R . . C39 C 0.7961(3) 0.29648(8) 0.3420(3) 0.0307(6) Uani 1 1 d . . . H39A H 0.7573 0.2802 0.2869 0.037 Uiso 1 1 calc R . . C40 C 0.9144(3) 0.29561(8) 0.3878(3) 0.0304(6) Uani 1 1 d . . . H40A H 0.9573 0.2788 0.3652 0.037 Uiso 1 1 calc R . . C41 C 0.9702(3) 0.31968(9) 0.4677(3) 0.0356(7) Uani 1 1 d . . . H41A H 1.0517 0.3191 0.5010 0.043 Uiso 1 1 calc R . . C42 C 0.9072(2) 0.34476(8) 0.4993(2) 0.0293(6) Uani 1 1 d . . . H42A H 0.9465 0.3614 0.5530 0.035 Uiso 1 1 calc R . . C43 C 0.5169(2) 0.27659(7) 0.6971(2) 0.0218(5) Uani 1 1 d . . . C44 C 0.5729(2) 0.25787(7) 0.6413(2) 0.0264(6) Uani 1 1 d . . . H44A H 0.6305 0.2692 0.6219 0.032 Uiso 1 1 calc R . . C45 C 0.5458(3) 0.22274(8) 0.6135(3) 0.0337(7) Uani 1 1 d . . . H45A H 0.5842 0.2103 0.5748 0.040 Uiso 1 1 calc R . . C46 C 0.4627(3) 0.20579(8) 0.6420(3) 0.0350(7) Uani 1 1 d . . . H46A H 0.4442 0.1818 0.6232 0.042 Uiso 1 1 calc R . . C47 C 0.4071(3) 0.22399(9) 0.6979(3) 0.0365(7) Uani 1 1 d . . . H47A H 0.3505 0.2124 0.7180 0.044 Uiso 1 1 calc R . . C48 C 0.4330(3) 0.25914(8) 0.7253(3) 0.0324(6) Uani 1 1 d . . . H48A H 0.3935 0.2714 0.7633 0.039 Uiso 1 1 calc R . . C49 C 0.6566(2) 0.31794(7) 0.8753(2) 0.0205(5) Uani 1 1 d . . . C50 C 0.7106(3) 0.28553(8) 0.9116(2) 0.0310(6) Uani 1 1 d . . . H50A H 0.6904 0.2655 0.8662 0.037 Uiso 1 1 calc R . . C51 C 0.7935(3) 0.28249(10) 1.0135(3) 0.0395(8) Uani 1 1 d . . . H51A H 0.8304 0.2604 1.0370 0.047 Uiso 1 1 calc R . . C52 C 0.8224(3) 0.31121(11) 1.0807(2) 0.0397(8) Uani 1 1 d . . . H52A H 0.8793 0.3090 1.1503 0.048 Uiso 1 1 calc R . . C53 C 0.7685(3) 0.34327(10) 1.0466(2) 0.0370(7) Uani 1 1 d . . . H53A H 0.7876 0.3631 1.0932 0.044 Uiso 1 1 calc R . . C54 C 0.6862(3) 0.34669(8) 0.9443(2) 0.0284(6) Uani 1 1 d . . . H54A H 0.6499 0.3689 0.9214 0.034 Uiso 1 1 calc R . . C55 C 0.4237(2) 0.33808(7) 0.7538(2) 0.0218(5) Uani 1 1 d . . . C56 C 0.4060(3) 0.33601(8) 0.8506(2) 0.0296(6) Uani 1 1 d . . . H56A H 0.4671 0.3287 0.9134 0.035 Uiso 1 1 calc R . . C57 C 0.2992(3) 0.34457(10) 0.8553(3) 0.0380(7) Uani 1 1 d . . . H57A H 0.2875 0.3428 0.9210 0.046 Uiso 1 1 calc R . . C58 C 0.2106(3) 0.35555(10) 0.7652(3) 0.0406(8) Uani 1 1 d . . . H58A H 0.1379 0.3614 0.7689 0.049 Uiso 1 1 calc R . . C59 C 0.2270(3) 0.35817(9) 0.6693(3) 0.0351(7) Uani 1 1 d . . . H59A H 0.1662 0.3662 0.6074 0.042 Uiso 1 1 calc R . . C60 C 0.3329(2) 0.34911(8) 0.6635(2) 0.0259(5) Uani 1 1 d . . . H60A H 0.3433 0.3505 0.5970 0.031 Uiso 1 1 calc R . . P10 P 0.8015(3) 0.45998(9) 0.1055(4) 0.0387(11) Uani 0.637(4) 1 d PD B 1 F11 F 0.9217(4) 0.45104(16) 0.0991(7) 0.102(2) Uani 0.637(4) 1 d PDU B 1 F12 F 0.8091(5) 0.42281(11) 0.1677(4) 0.0733(14) Uani 0.637(4) 1 d PDU B 1 F13 F 0.7443(6) 0.43956(18) -0.0030(4) 0.107(2) Uani 0.637(4) 1 d PDU B 1 F14 F 0.7941(7) 0.49579(14) 0.0465(7) 0.113(2) Uani 0.637(4) 1 d PDU B 1 F15 F 0.8623(7) 0.47848(19) 0.2156(5) 0.130(3) Uani 0.637(4) 1 d PDU B 1 F16 F 0.6798(4) 0.46647(15) 0.1102(7) 0.089(2) Uani 0.637(4) 1 d PDU B 1 P10' P 0.8010(10) 0.4628(3) 0.1093(9) 0.056(6) Uiso 0.187(5) 1 d PD C 2 F11' F 0.9313(10) 0.4541(4) 0.1619(11) 0.064(5) Uiso 0.187(5) 1 d PDU C 2 F12' F 0.7666(14) 0.4234(3) 0.0928(15) 0.090(6) Uiso 0.187(5) 1 d PDU C 2 F13' F 0.8065(15) 0.4654(5) -0.0052(9) 0.087(6) Uiso 0.187(5) 1 d PDU C 2 F14' F 0.8331(12) 0.5036(3) 0.1269(12) 0.058(4) Uiso 0.187(5) 1 d PDU C 2 F15' F 0.7881(14) 0.4629(4) 0.2219(10) 0.074(5) Uiso 0.187(5) 1 d PDU C 2 F16' F 0.6687(10) 0.4744(4) 0.0594(13) 0.074(6) Uiso 0.187(5) 1 d PDU C 2 P10" P 0.7940(11) 0.4621(4) 0.0962(11) 0.049(5) Uiso 0.176(5) 1 d PD D 3 F11" F 0.8684(17) 0.4630(5) 0.0250(15) 0.104(7) Uiso 0.176(5) 1 d PDU D 3 F12" F 0.8747(16) 0.4333(4) 0.1681(13) 0.102(7) Uiso 0.176(5) 1 d PDU D 3 F13" F 0.7137(13) 0.4326(4) 0.0268(12) 0.060(5) Uiso 0.176(5) 1 d PDU D 3 F14" F 0.7107(18) 0.4912(4) 0.0242(13) 0.119(8) Uiso 0.176(5) 1 d PDU D 3 F15" F 0.8690(13) 0.4925(4) 0.1689(13) 0.061(4) Uiso 0.176(5) 1 d PDU D 3 F16" F 0.7214(14) 0.4623(4) 0.1725(13) 0.063(5) Uiso 0.176(5) 1 d PDU D 3 C70 C 0.0555(6) 0.3952(2) 0.3331(6) 0.067(2) Uani 0.829(6) 1 d PDU E 1 H70A H 0.0484 0.4099 0.2700 0.080 Uiso 0.829(6) 1 calc PR E 1 H70B H -0.0113 0.3790 0.3129 0.080 Uiso 0.829(6) 1 calc PR E 1 Cl1 Cl 0.1830(2) 0.37038(7) 0.36939(19) 0.0872(9) Uani 0.829(6) 1 d PDU E 1 Cl2 Cl 0.05260(19) 0.42272(5) 0.43681(14) 0.0634(5) Uani 0.829(6) 1 d PDU E 1 C70' C 0.023(2) 0.3882(11) 0.317(4) 0.070(9) Uiso 0.171(6) 1 d PDU E 2 H70C H -0.0409 0.3755 0.3279 0.084 Uiso 0.171(6) 1 calc PR E 2 H70D H -0.0081 0.4020 0.2502 0.084 Uiso 0.171(6) 1 calc PR E 2 Cl1' Cl 0.1271(14) 0.3578(4) 0.3086(15) 0.118(4) Uiso 0.171(6) 1 d PDU E 2 Cl2' Cl 0.0903(14) 0.4168(4) 0.4257(13) 0.107(4) Uiso 0.171(6) 1 d PDU E 2 C80 C 0.0253(8) 0.3954(3) -0.0294(6) 0.072(3) Uani 0.530(3) 1 d PD F 1 H80A H 0.0049 0.3781 -0.0885 0.087 Uiso 0.530(3) 1 calc PR F 1 H80B H -0.0456 0.4084 -0.0346 0.087 Uiso 0.530(3) 1 calc PR F 1 Cl3 Cl 0.0802(5) 0.37290(12) 0.0945(4) 0.0774(11) Uani 0.530(3) 1 d PDU F 1 Cl4 Cl 0.1247(4) 0.42457(10) -0.0418(3) 0.0904(10) Uani 0.530(3) 1 d PDU F 1 C80' C 0.084(2) 0.4012(7) -0.0831(15) 0.048(7) Uiso 0.137(3) 1 d PD G 2 H80C H 0.1196 0.3806 -0.1038 0.057 Uiso 0.137(3) 1 calc PR G 2 H80D H 0.0193 0.4099 -0.1464 0.057 Uiso 0.137(3) 1 calc PR G 2 Cl3' Cl 0.0372(12) 0.3908(4) 0.0203(12) 0.090(2) Uiso 0.137(3) 1 d PDU G 2 Cl4' Cl 0.1839(13) 0.4342(4) -0.0277(12) 0.095(2) Uiso 0.137(3) 1 d PDU G 2 C80" C 0.102(6) 0.4128(17) 0.100(5) 0.069(16) Uiso 0.083(4) 1 d P H 3 H80E H 0.0526 0.4253 0.1323 0.082 Uiso 0.083(4) 1 calc PR H 3 H80F H 0.1830 0.4193 0.1392 0.082 Uiso 0.083(4) 1 calc PR H 3 Cl3" Cl 0.082(4) 0.3642(9) 0.105(3) 0.074(3) Uiso 0.083(4) 1 d PU H 3 Cl4" Cl 0.060(2) 0.4238(6) -0.0364(19) 0.088(3) Uiso 0.083(4) 1 d PU H 3 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 Ru 0.01358(8) 0.01457(8) 0.01534(8) 0.00080(7) 0.00479(6) -0.00025(6) P1 0.0142(3) 0.0186(3) 0.0164(3) 0.0019(2) 0.0056(2) -0.0010(2) P2 0.0181(3) 0.0163(3) 0.0167(3) 0.0025(2) 0.0061(2) -0.0001(2) S1 0.0215(3) 0.0206(3) 0.0230(3) 0.0020(2) 0.0077(2) 0.0052(2) C2 0.0247(12) 0.0166(11) 0.0245(12) 0.0020(9) 0.0141(10) 0.0013(9) S3 0.0204(3) 0.0183(3) 0.0214(3) -0.0018(2) 0.0065(2) -0.0006(2) C4 0.033(3) 0.017(2) 0.030(2) 0.0025(14) 0.0203(17) 0.0007(13) N5 0.046(3) 0.0159(16) 0.052(3) -0.0052(18) 0.032(3) -0.0033(16) C6 0.066(4) 0.0151(19) 0.071(5) -0.012(2) 0.047(4) -0.003(2) C7 0.057(4) 0.018(2) 0.064(4) -0.010(2) 0.041(3) 0.003(2) N8 0.034(3) 0.018(2) 0.037(3) -0.0014(14) 0.0223(18) 0.0045(13) C9 0.050(3) 0.023(2) 0.060(4) -0.007(2) 0.042(3) -0.007(2) C10 0.064(5) 0.109(7) 0.115(7) -0.065(6) 0.059(5) -0.042(5) C11 0.116(7) 0.051(4) 0.128(7) 0.040(4) 0.098(6) 0.030(4) C12 0.024(2) 0.023(3) 0.028(3) 0.0032(16) 0.0131(16) 0.0031(15) C13 0.051(5) 0.062(4) 0.028(3) 0.008(3) 0.018(3) -0.010(4) C14 0.034(3) 0.038(4) 0.043(3) 0.007(3) 0.010(2) 0.009(2) C15 0.0179(11) 0.0173(11) 0.0203(11) 0.0015(9) 0.0080(9) 0.0010(8) C16 0.0190(11) 0.0216(12) 0.0220(11) -0.0009(9) 0.0065(9) 0.0034(9) C17 0.0161(11) 0.0224(12) 0.0248(12) 0.0009(10) 0.0061(9) 0.0004(9) C18 0.0217(12) 0.0288(14) 0.0248(12) 0.0017(11) 0.0079(10) 0.0037(10) C19 0.0240(13) 0.0292(14) 0.0358(15) -0.0001(12) 0.0138(12) 0.0054(11) C20 0.0193(12) 0.0288(14) 0.0377(16) 0.0050(12) 0.0093(11) 0.0044(10) C21 0.0220(13) 0.0408(17) 0.0253(13) 0.0054(12) 0.0022(11) 0.0060(12) C22 0.0225(13) 0.0317(15) 0.0250(13) -0.0015(11) 0.0057(10) 0.0046(11) C23 0.0276(16) 0.046(2) 0.049(2) 0.0022(16) 0.0071(14) 0.0153(14) C24 0.0211(12) 0.0268(13) 0.0198(11) 0.0031(10) 0.0086(9) -0.0050(10) O24 0.0495(14) 0.0443(14) 0.0244(10) -0.0070(10) 0.0093(10) -0.0269(11) C25 0.0199(11) 0.0171(11) 0.0249(12) -0.0006(9) 0.0114(9) -0.0035(9) C26 0.0236(12) 0.0240(13) 0.0272(13) -0.0023(10) 0.0120(10) -0.0028(10) C27 0.0239(13) 0.0333(15) 0.0364(15) -0.0081(13) 0.0140(12) -0.0073(11) C28 0.0384(17) 0.0309(16) 0.0500(19) -0.0104(14) 0.0271(15) -0.0168(13) C29 0.0430(18) 0.0240(15) 0.0487(19) 0.0061(13) 0.0226(16) -0.0084(13) C30 0.0330(15) 0.0244(14) 0.0355(15) 0.0047(12) 0.0156(13) -0.0036(11) C31 0.0208(12) 0.0213(12) 0.0184(11) 0.0052(9) 0.0054(9) 0.0016(9) C32 0.0212(12) 0.0250(13) 0.0206(11) 0.0035(10) 0.0065(9) 0.0029(10) C33 0.0241(13) 0.0263(14) 0.0258(13) 0.0026(11) 0.0021(10) 0.0041(10) C34 0.0378(16) 0.0256(14) 0.0188(12) 0.0020(10) 0.0020(11) 0.0023(12) C35 0.0395(17) 0.0348(16) 0.0218(13) 0.0068(12) 0.0123(12) 0.0017(13) C36 0.0287(14) 0.0340(15) 0.0252(13) 0.0072(11) 0.0119(11) 0.0010(11) C37 0.0196(11) 0.0196(11) 0.0214(11) 0.0011(9) 0.0104(9) -0.0006(9) C38 0.0215(13) 0.0290(14) 0.0308(14) -0.0057(11) 0.0080(11) -0.0036(10) C39 0.0353(16) 0.0245(14) 0.0340(15) -0.0072(12) 0.0146(13) -0.0024(11) C40 0.0348(15) 0.0272(14) 0.0339(15) -0.0030(12) 0.0179(13) 0.0038(12) C41 0.0239(14) 0.0409(18) 0.0416(17) -0.0089(14) 0.0116(13) 0.0062(12) C42 0.0201(12) 0.0343(15) 0.0323(14) -0.0117(12) 0.0079(11) 0.0001(11) C43 0.0255(12) 0.0179(11) 0.0198(11) 0.0019(9) 0.0058(10) -0.0027(9) C44 0.0231(13) 0.0195(12) 0.0345(14) -0.0015(11) 0.0080(11) -0.0002(10) C45 0.0321(15) 0.0209(14) 0.0438(18) -0.0054(12) 0.0087(13) 0.0004(11) C46 0.0435(18) 0.0175(13) 0.0363(16) 0.0005(12) 0.0053(14) -0.0075(12) C47 0.0451(19) 0.0283(15) 0.0375(17) 0.0028(13) 0.0165(14) -0.0152(13) C48 0.0456(18) 0.0254(14) 0.0323(15) 0.0000(12) 0.0214(14) -0.0091(12) C49 0.0210(12) 0.0231(12) 0.0173(11) 0.0028(9) 0.0070(9) 0.0006(9) C50 0.0355(16) 0.0297(15) 0.0242(13) 0.0047(11) 0.0066(12) 0.0085(12) C51 0.0353(17) 0.049(2) 0.0307(16) 0.0123(15) 0.0076(13) 0.0147(15) C52 0.0314(16) 0.061(2) 0.0205(13) 0.0068(14) 0.0025(12) -0.0003(15) C53 0.0383(17) 0.048(2) 0.0226(13) -0.0059(13) 0.0090(12) -0.0116(15) C54 0.0329(15) 0.0292(14) 0.0232(13) 0.0001(11) 0.0103(11) -0.0033(11) C55 0.0202(12) 0.0205(12) 0.0267(12) 0.0010(10) 0.0109(10) -0.0010(9) C56 0.0306(15) 0.0337(15) 0.0290(14) 0.0047(12) 0.0163(12) 0.0023(12) C57 0.0366(17) 0.0423(18) 0.0458(19) 0.0001(15) 0.0279(15) -0.0004(14) C58 0.0249(15) 0.0436(19) 0.059(2) -0.0063(17) 0.0228(15) -0.0015(13) C59 0.0180(13) 0.0380(17) 0.0443(18) 0.0013(14) 0.0055(12) -0.0003(11) C60 0.0207(12) 0.0269(14) 0.0292(13) 0.0018(11) 0.0080(10) -0.0027(10) P10 0.0242(10) 0.0338(12) 0.066(2) -0.0220(10) 0.0261(11) -0.0073(6) F11 0.055(3) 0.109(4) 0.168(7) -0.004(5) 0.070(4) 0.016(3) F12 0.083(3) 0.055(3) 0.094(4) 0.010(2) 0.046(3) -0.001(2) F13 0.142(6) 0.106(5) 0.060(3) -0.046(3) 0.020(4) -0.005(4) F14 0.133(6) 0.061(3) 0.171(7) 0.039(4) 0.086(5) 0.007(3) F15 0.166(7) 0.106(5) 0.081(4) -0.052(4) 0.000(4) -0.036(5) F16 0.049(3) 0.083(4) 0.157(7) -0.007(4) 0.065(4) 0.007(3) C70 0.069(4) 0.078(5) 0.055(4) 0.007(3) 0.025(3) 0.017(4) Cl1 0.0788(14) 0.1204(18) 0.0797(14) 0.0342(13) 0.0493(12) 0.0449(12) Cl2 0.0805(12) 0.0579(9) 0.0639(9) 0.0027(7) 0.0405(8) 0.0019(8) C80 0.078(7) 0.090(8) 0.024(3) -0.005(4) -0.011(4) -0.015(6) Cl3 0.0678(14) 0.092(3) 0.0602(18) -0.018(2) 0.0089(13) -0.015(2) Cl4 0.084(2) 0.100(2) 0.0755(16) 0.0039(15) 0.0151(16) -0.0136(17) _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 Ru C24 1.849(3) . ? Ru C15 2.078(2) . ? Ru P1 2.3752(6) . ? Ru P2 2.3974(7) . ? Ru S3 2.4682(7) . ? Ru S1 2.4713(7) . ? P1 C25 1.825(3) . ? P1 C31 1.835(3) . ? P1 C37 1.843(3) . ? P2 C49 1.828(3) . ? P2 C55 1.832(3) . ? P2 C43 1.846(3) . ? S1 C2 1.675(3) . ? C2 C4 1.461(4) . ? C2 C4' 1.468(10) . ? C2 S3 1.679(3) . ? C4 N5 1.338(5) . ? C4 N8 1.352(5) . ? N5 C6 1.375(5) . ? N5 C9 1.481(5) . ? C6 C7 1.331(6) . ? C7 N8 1.378(5) . ? N8 C12 1.482(6) . ? C9 C10 1.473(9) . ? C9 C11 1.529(8) . ? C12 C13 1.519(7) . ? C12 C14 1.528(6) . ? C4' N8' 1.347(13) . ? C4' N5' 1.354(13) . ? N5' C6' 1.372(14) . ? N5' C9' 1.492(14) . ? C6' C7' 1.339(16) . ? C7' N8' 1.374(15) . ? N8' C12' 1.484(15) . ? C9' C10' 1.459(16) . ? C9' C11' 1.532(16) . ? C12' C14' 1.518(16) . ? C12' C13' 1.519(16) . ? C15 C16 1.346(3) . ? C16 C17 1.477(4) . ? C17 C22 1.397(4) . ? C17 C18 1.398(4) . ? C18 C19 1.390(4) . ? C19 C20 1.391(4) . ? C20 C21 1.384(4) . ? C20 C23 1.514(4) . ? C21 C22 1.388(4) . ? C24 O24 1.144(3) . ? C25 C30 1.397(4) . ? C25 C26 1.399(4) . ? C26 C27 1.390(4) . ? C27 C28 1.387(5) . ? C28 C29 1.378(5) . ? C29 C30 1.395(4) . ? C31 C32 1.396(4) . ? C31 C36 1.402(4) . ? C32 C33 1.392(4) . ? C33 C34 1.382(4) . ? C34 C35 1.390(5) . ? C35 C36 1.387(4) . ? C37 C42 1.384(4) . ? C37 C38 1.397(4) . ? C38 C39 1.385(4) . ? C39 C40 1.376(4) . ? C40 C41 1.388(5) . ? C41 C42 1.393(4) . ? C43 C44 1.391(4) . ? C43 C48 1.399(4) . ? C44 C45 1.390(4) . ? C45 C46 1.385(5) . ? C46 C47 1.378(5) . ? C47 C48 1.387(4) . ? C49 C54 1.391(4) . ? C49 C50 1.400(4) . ? C50 C51 1.390(4) . ? C51 C52 1.376(5) . ? C52 C53 1.383(5) . ? C53 C54 1.392(4) . ? C55 C60 1.389(4) . ? C55 C56 1.399(4) . ? C56 C57 1.393(4) . ? C57 C58 1.374(5) . ? C58 C59 1.381(5) . ? C59 C60 1.392(4) . ? P10 F14 1.557(6) . ? P10 F16 1.559(4) . ? P10 F15 1.563(6) . ? P10 F11 1.568(5) . ? P10 F13 1.575(5) . ? P10 F12 1.622(5) . ? P10' F12' 1.546(11) . ? P10' F11' 1.552(12) . ? P10' F13' 1.570(12) . ? P10' F15' 1.579(11) . ? P10' F14' 1.593(11) . ? P10' F16' 1.599(12) . ? P10" F11" 1.557(12) . ? P10" F12" 1.558(12) . ? P10" F13" 1.562(12) . ? P10" F15" 1.579(12) . ? P10" F14" 1.580(12) . ? P10" F16" 1.595(12) . ? C70 Cl2 1.752(7) . ? C70 Cl1 1.756(6) . ? C70' Cl1' 1.765(17) . ? C70' Cl2' 1.766(17) . ? C80 Cl4 1.711(8) . ? C80 Cl3 1.775(7) . ? C80' Cl4' 1.733(10) . ? C80' Cl3' 1.736(10) . ? C80" Cl4" 1.77(7) . ? C80" Cl3" 1.86(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 C24 Ru C15 95.14(11) . . ? C24 Ru P1 85.54(8) . . ? C15 Ru P1 85.99(7) . . ? C24 Ru P2 89.07(8) . . ? C15 Ru P2 86.82(7) . . ? P1 Ru P2 170.59(2) . . ? C24 Ru S3 171.53(9) . . ? C15 Ru S3 93.30(7) . . ? P1 Ru S3 95.83(2) . . ? P2 Ru S3 90.64(2) . . ? C24 Ru S1 101.62(9) . . ? C15 Ru S1 162.54(7) . . ? P1 Ru S1 90.41(2) . . ? P2 Ru S1 98.23(2) . . ? S3 Ru S1 70.05(2) . . ? C25 P1 C31 105.77(12) . . ? C25 P1 C37 103.11(12) . . ? C31 P1 C37 98.97(12) . . ? C25 P1 Ru 117.07(9) . . ? C31 P1 Ru 115.94(9) . . ? C37 P1 Ru 113.73(8) . . ? C49 P2 C55 103.19(12) . . ? C49 P2 C43 102.40(12) . . ? C55 P2 C43 100.46(12) . . ? C49 P2 Ru 117.00(9) . . ? C55 P2 Ru 117.72(9) . . ? C43 P2 Ru 113.69(9) . . ? C2 S1 Ru 87.27(9) . . ? C4 C2 S1 120.3(3) . . ? C4' C2 S1 125.4(5) . . ? C4 C2 S3 124.3(3) . . ? C4' C2 S3 119.0(5) . . ? S1 C2 S3 115.39(15) . . ? C2 S3 Ru 87.28(9) . . ? N5 C4 N8 107.5(4) . . ? N5 C4 C2 127.7(4) . . ? N8 C4 C2 124.8(4) . . ? C4 N5 C6 108.7(4) . . ? C4 N5 C9 127.3(4) . . ? C6 N5 C9 123.9(4) . . ? C7 C6 N5 107.9(4) . . ? C6 C7 N8 107.5(4) . . ? C4 N8 C7 108.4(4) . . ? C4 N8 C12 126.9(5) . . ? C7 N8 C12 124.7(5) . . ? C10 C9 N5 111.3(4) . . ? C10 C9 C11 113.7(6) . . ? N5 C9 C11 106.4(4) . . ? N8 C12 C13 109.3(6) . . ? N8 C12 C14 108.7(5) . . ? C13 C12 C14 113.5(6) . . ? N8' C4' N5' 107.1(11) . . ? N8' C4' C2 125.7(11) . . ? N5' C4' C2 127.2(11) . . ? C4' N5' C6' 108.3(11) . . ? C4' N5' C9' 128.7(12) . . ? C6' N5' C9' 123.0(12) . . ? C7' C6' N5' 108.3(14) . . ? C6' C7' N8' 107.1(15) . . ? C4' N8' C7' 109.2(13) . . ? C4' N8' C12' 125.6(16) . . ? C7' N8' C12' 125.2(16) . . ? C10' C9' N5' 112.4(11) . . ? C10' C9' C11' 113.0(14) . . ? N5' C9' C11' 109.6(11) . . ? N8' C12' C14' 109.2(15) . . ? N8' C12' C13' 109.1(17) . . ? C14' C12' C13' 114(2) . . ? C16 C15 Ru 126.59(19) . . ? C15 C16 C17 126.7(2) . . ? C22 C17 C18 117.3(2) . . ? C22 C17 C16 119.2(2) . . ? C18 C17 C16 123.5(2) . . ? C19 C18 C17 120.8(3) . . ? C18 C19 C20 121.7(3) . . ? C21 C20 C19 117.6(3) . . ? C21 C20 C23 121.4(3) . . ? C19 C20 C23 121.1(3) . . ? C20 C21 C22 121.3(3) . . ? C21 C22 C17 121.4(3) . . ? O24 C24 Ru 178.2(2) . . ? C30 C25 C26 118.7(2) . . ? C30 C25 P1 123.2(2) . . ? C26 C25 P1 118.1(2) . . ? C27 C26 C25 120.7(3) . . ? C28 C27 C26 120.1(3) . . ? C29 C28 C27 119.6(3) . . ? C28 C29 C30 120.9(3) . . ? C29 C30 C25 119.9(3) . . ? C32 C31 C36 118.4(2) . . ? C32 C31 P1 121.6(2) . . ? C36 C31 P1 119.7(2) . . ? C33 C32 C31 120.8(3) . . ? C34 C33 C32 120.2(3) . . ? C33 C34 C35 119.7(3) . . ? C36 C35 C34 120.3(3) . . ? C35 C36 C31 120.6(3) . . ? C42 C37 C38 118.2(2) . . ? C42 C37 P1 123.2(2) . . ? C38 C37 P1 118.5(2) . . ? C39 C38 C37 120.7(3) . . ? C40 C39 C38 120.9(3) . . ? C39 C40 C41 119.0(3) . . ? C40 C41 C42 120.3(3) . . ? C37 C42 C41 120.9(3) . . ? C44 C43 C48 118.4(3) . . ? C44 C43 P2 120.8(2) . . ? C48 C43 P2 120.7(2) . . ? C45 C44 C43 120.8(3) . . ? C46 C45 C44 120.1(3) . . ? C47 C46 C45 119.6(3) . . ? C46 C47 C48 120.7(3) . . ? C47 C48 C43 120.4(3) . . ? C54 C49 C50 118.4(3) . . ? C54 C49 P2 121.0(2) . . ? C50 C49 P2 120.5(2) . . ? C51 C50 C49 120.5(3) . . ? C52 C51 C50 120.4(3) . . ? C51 C52 C53 119.7(3) . . ? C52 C53 C54 120.3(3) . . ? C49 C54 C53 120.6(3) . . ? C60 C55 C56 118.5(3) . . ? C60 C55 P2 118.3(2) . . ? C56 C55 P2 122.9(2) . . ? C57 C56 C55 120.3(3) . . ? C58 C57 C56 120.4(3) . . ? C57 C58 C59 120.1(3) . . ? C58 C59 C60 120.0(3) . . ? C55 C60 C59 120.8(3) . . ? F14 P10 F16 90.3(4) . . ? F14 P10 F15 90.7(4) . . ? F16 P10 F15 92.0(4) . . ? F14 P10 F11 92.4(4) . . ? F16 P10 F11 176.5(4) . . ? F15 P10 F11 90.3(4) . . ? F14 P10 F13 91.8(4) . . ? F16 P10 F13 89.7(4) . . ? F15 P10 F13 176.9(5) . . ? F11 P10 F13 87.9(4) . . ? F14 P10 F12 179.6(4) . . ? F16 P10 F12 89.5(3) . . ? F15 P10 F12 89.0(4) . . ? F11 P10 F12 87.8(3) . . ? F13 P10 F12 88.5(3) . . ? F12' P10' F11' 92.9(8) . . ? F12' P10' F13' 91.7(8) . . ? F11' P10' F13' 92.9(8) . . ? F12' P10' F15' 91.2(8) . . ? F11' P10' F15' 91.0(7) . . ? F13' P10' F15' 175.0(9) . . ? F12' P10' F14' 178.3(9) . . ? F11' P10' F14' 88.5(7) . . ? F13' P10' F14' 89.2(7) . . ? F15' P10' F14' 87.8(7) . . ? F12' P10' F16' 90.9(8) . . ? F11' P10' F16' 175.9(9) . . ? F13' P10' F16' 88.6(7) . . ? F15' P10' F16' 87.4(7) . . ? F14' P10' F16' 87.7(7) . . ? F11" P10" F12" 90.2(8) . . ? F11" P10" F13" 92.4(8) . . ? F12" P10" F13" 90.0(8) . . ? F11" P10" F15" 90.8(8) . . ? F12" P10" F15" 91.3(8) . . ? F13" P10" F15" 176.5(10) . . ? F11" P10" F14" 90.7(8) . . ? F12" P10" F14" 179.1(11) . . ? F13" P10" F14" 89.7(8) . . ? F15" P10" F14" 88.9(8) . . ? F11" P10" F16" 177.6(10) . . ? F12" P10" F16" 89.6(8) . . ? F13" P10" F16" 89.9(8) . . ? F15" P10" F16" 86.9(7) . . ? F14" P10" F16" 89.6(8) . . ? Cl2 C70 Cl1 112.0(4) . . ? Cl1' C70' Cl2' 108.5(14) . . ? Cl4 C80 Cl3 110.8(4) . . ? Cl4' C80' Cl3' 102.5(9) . . ? Cl4" C80" Cl3" 106(4) . . ? _diffrn_measured_fraction_theta_max 0.901 _diffrn_reflns_theta_full 30.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.731 _refine_diff_density_min -1.709 _refine_diff_density_rms 0.089 #============================================================================== data_8 _database_code_depnum_ccdc_archive 'CCDC 801406' #TrackingRef '- Wilton-Ely dithiocarboxylates CIF.cif' #============================================================================== _audit_creation_date 08-11-06 _audit_creation_method CRYSTALS_ver_12.86 _oxford_structure_analysis_title 6001 _chemical_name_systematic . _chemical_melting_point 'not measured' _cell_length_a 11.6709(2) _cell_length_b 15.6018(3) _cell_length_c 39.4957(8) _cell_angle_alpha 90 _cell_angle_beta 93.1372(8) _cell_angle_gamma 90 _cell_volume 7180.9(2) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C69 H65 F6 N2 O1 P3 Ru1 S2 # Dc = 1.21 Fooo = 3040.00 Mu = 3.98 M = 1310.40 # Found Formula = C77 H85 F6 N2 O3 P3 Ru1 S2 # Dc = 1.35 FOOO = 3040.00 Mu = 4.08 M = 1458.64 _chemical_formula_sum 'C77 H85 F6 N2 O3 P3 Ru1 S2' _chemical_formula_moiety 'C69 H65 N2 O P2 Ru S2, 2(C4 H10 O), F6 P' _chemical_compound_source . _chemical_formula_weight 1458.64 _cell_measurement_reflns_used 11254 _cell_measurement_theta_min 5 _cell_measurement_theta_max 26 _cell_measurement_temperature 150 _exptl_crystal_description plate _exptl_crystal_colour clear_dark_green-orange _exptl_crystal_size_min 0.03 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.20 _exptl_crystal_density_diffrn 1.349 _exptl_crystal_density_meas . _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 3040 _exptl_absorpt_coefficient_mu 0.408 # Sheldrick geometric approximatio 0.92 0.99 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_T_max 0.99 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device 'Nonius KappaCCD' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% . _diffrn_ambient_temperature 150 _diffrn_reflns_number 43748 _reflns_number_total 13313 _diffrn_reflns_av_R_equivalents 0.130 # Number of reflections with Friedels Law is 13313 # Number of reflections without Friedels Law is 22457 # Theoretical number of reflections is about 14123 _diffrn_reflns_theta_min 5.119 _diffrn_reflns_theta_max 26.004 _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 25.224 _diffrn_measured_fraction_theta_full 0.953 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_limit_l_max 48 _reflns_limit_h_min -14 _reflns_limit_h_max 14 _reflns_limit_k_min 0 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 48 _oxford_diffrn_Wilson_B_factor 0.15 _oxford_diffrn_Wilson_scale 351.80 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.68 _refine_diff_density_max 0.96 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>2.0\s(I) _refine_ls_number_reflns 5087 _refine_ls_number_restraints 875 _refine_ls_number_parameters 847 _oxford_refine_ls_R_factor_ref 0.0618 _refine_ls_wR_factor_ref 0.0501 _refine_ls_goodness_of_fit_ref 1.0853 _refine_ls_shift/su_max 0.001148 # The values computed from all data _oxford_reflns_number_all 8735 _refine_ls_R_factor_all 0.1314 _refine_ls_wR_factor_all 0.0764 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 5087 _refine_ls_R_factor_gt 0.0618 _refine_ls_wR_factor_gt 0.0501 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.234 -0.367 0.228E-01 -0.186 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens Ru1 Ru 0.50010(5) 0.18759(4) 0.417696(15) 0.0223 1.0000 Uani . U . . . . . S2 S 0.50475(16) 0.27573(12) 0.36562(5) 0.0265 1.0000 Uani . U . . . . . C3 C 0.3606(6) 0.2642(4) 0.36211(17) 0.0243 1.0000 Uani . U . . . . . S4 S 0.30585(15) 0.20685(12) 0.39284(5) 0.0269 1.0000 Uani . U . . . . . C5 C 0.2883(6) 0.3006(5) 0.33399(17) 0.0260 1.0000 Uani . U . . . . . N6 N 0.2035(5) 0.2600(4) 0.31526(15) 0.0292 1.0000 Uani . U . . . . . C7 C 0.1647(6) 0.1701(5) 0.31972(19) 0.0303 1.0000 Uani . U . . . . . C8 C 0.0480(6) 0.1674(5) 0.3340(2) 0.0385 1.0000 Uani . U . . . . . C9 C 0.0105(7) 0.0754(5) 0.3392(2) 0.0523 1.0000 Uani . U . . . . . C10 C 0.0125(8) 0.0241(6) 0.3065(3) 0.0631 1.0000 Uani . U . . . . . C11 C 0.1316(8) 0.0288(5) 0.2915(2) 0.0531 1.0000 Uani . U . . . . . C12 C 0.1663(7) 0.1215(5) 0.2859(2) 0.0413 1.0000 Uani . U . . . . . C13 C 0.1554(7) 0.3170(5) 0.29225(19) 0.0397 1.0000 Uani . U . . . . . C14 C 0.2111(6) 0.3917(5) 0.29590(19) 0.0350 1.0000 Uani . U . . . . . N15 N 0.2941(5) 0.3821(4) 0.32200(15) 0.0317 1.0000 Uani . U . . . . . C16 C 0.3711(6) 0.4517(5) 0.3351(2) 0.0361 1.0000 Uani . U . . . . . C17 C 0.4656(7) 0.4689(6) 0.3101(2) 0.0491 1.0000 Uani . U . . . . . C18 C 0.5448(8) 0.5395(6) 0.3240(2) 0.0616 1.0000 Uani . U . . . . . C19 C 0.4794(9) 0.6204(6) 0.3322(2) 0.0595 1.0000 Uani . U . . . . . C20 C 0.3852(8) 0.6020(5) 0.3562(2) 0.0504 1.0000 Uani . U . . . . . C21 C 0.3045(7) 0.5323(5) 0.3421(2) 0.0435 1.0000 Uani . U . . . . . P22 P 0.52114(16) 0.05955(12) 0.38543(5) 0.0251 1.0000 Uani . U . . . . . C23 C 0.3987(6) -0.0144(4) 0.38154(18) 0.0239 1.0000 Uani . U . . . . . C24 C 0.3020(6) -0.0060(5) 0.4002(2) 0.0335 1.0000 Uani . U . . . . . C25 C 0.2131(7) -0.0646(5) 0.3971(2) 0.0399 1.0000 Uani . U . . . . . C26 C 0.2199(7) -0.1312(5) 0.3738(2) 0.0465 1.0000 Uani . U . . . . . C27 C 0.3141(7) -0.1423(5) 0.3554(2) 0.0413 1.0000 Uani . U . . . . . C28 C 0.4043(7) -0.0849(5) 0.35954(19) 0.0324 1.0000 Uani . U . . . . . C29 C 0.6297(6) -0.0173(4) 0.40183(19) 0.0274 1.0000 Uani . U . . . . . C30 C 0.6117(7) -0.0567(5) 0.43220(19) 0.0329 1.0000 Uani . U . . . . . C31 C 0.6868(7) -0.1184(5) 0.4454(2) 0.0411 1.0000 Uani . U . . . . . C32 C 0.7821(8) -0.1411(6) 0.4284(2) 0.0525 1.0000 Uani . U . . . . . C33 C 0.8009(8) -0.1023(7) 0.3986(2) 0.0641 1.0000 Uani . U . . . . . C34 C 0.7260(7) -0.0402(6) 0.3851(2) 0.0488 1.0000 Uani . U . . . . . C35 C 0.5563(6) 0.0816(5) 0.34175(18) 0.0281 1.0000 Uani . U . . . . . C36 C 0.6632(7) 0.1164(5) 0.33498(19) 0.0329 1.0000 Uani . U . . . . . C37 C 0.6906(7) 0.1357(5) 0.3022(2) 0.0382 1.0000 Uani . U . . . . . C38 C 0.6113(8) 0.1240(5) 0.2758(2) 0.0484 1.0000 Uani . U . . . . . C39 C 0.5035(8) 0.0926(6) 0.2822(2) 0.0478 1.0000 Uani . U . . . . . C40 C 0.4765(7) 0.0711(5) 0.31462(19) 0.0344 1.0000 Uani . U . . . . . P41 P 0.49718(15) 0.31430(13) 0.45288(5) 0.0253 1.0000 Uani . U . . . . . C42 C 0.3657(6) 0.3793(4) 0.44683(18) 0.0262 1.0000 Uani . U . . . . . C43 C 0.3656(7) 0.4645(5) 0.43787(19) 0.0342 1.0000 Uani . U . . . . . C44 C 0.2632(7) 0.5082(5) 0.4328(2) 0.0397 1.0000 Uani . U . . . . . C45 C 0.1583(7) 0.4674(5) 0.4361(2) 0.0405 1.0000 Uani . U . . . . . C46 C 0.1585(7) 0.3821(5) 0.44568(19) 0.0359 1.0000 Uani . U . . . . . C47 C 0.2596(6) 0.3378(5) 0.45111(19) 0.0324 1.0000 Uani . U . . . . . C48 C 0.5047(6) 0.2936(4) 0.49888(18) 0.0296 1.0000 Uani . U . . . . . C49 C 0.4344(7) 0.3346(5) 0.52119(19) 0.0352 1.0000 Uani . U . . . . . C50 C 0.4483(7) 0.3203(6) 0.55578(19) 0.0455 1.0000 Uani . U . . . . . C51 C 0.5319(7) 0.2654(5) 0.5688(2) 0.0435 1.0000 Uani . U . . . . . C52 C 0.6016(7) 0.2245(5) 0.5468(2) 0.0397 1.0000 Uani . U . . . . . C53 C 0.5890(7) 0.2383(5) 0.51209(19) 0.0357 1.0000 Uani . U . . . . . C54 C 0.6118(6) 0.3945(4) 0.44946(18) 0.0262 1.0000 Uani . U . . . . . C55 C 0.6322(6) 0.4296(4) 0.41755(19) 0.0301 1.0000 Uani . U . . . . . C56 C 0.7174(6) 0.4902(5) 0.4143(2) 0.0332 1.0000 Uani . U . . . . . C57 C 0.7853(7) 0.5153(5) 0.4423(2) 0.0399 1.0000 Uani . U . . . . . C58 C 0.7648(7) 0.4821(5) 0.4730(2) 0.0405 1.0000 Uani . U . . . . . C59 C 0.6809(6) 0.4207(5) 0.4770(2) 0.0351 1.0000 Uani . U . . . . . C60 C 0.6803(6) 0.1831(5) 0.42653(17) 0.0242 1.0000 Uani . U . . . . . C61 C 0.7380(6) 0.1359(4) 0.45015(18) 0.0243 1.0000 Uani . U . . . . . C62 C 0.8634(5) 0.1281(4) 0.45769(14) 0.0264 1.0000 Uani D U . . . . . C63 C 0.9026(5) 0.1068(5) 0.49025(16) 0.0388 1.0000 Uani D U . . . . . C64 C 1.0180(5) 0.0997(6) 0.4995(2) 0.0512 1.0000 Uani D U . . . . . C65 C 1.0986(7) 0.1141(5) 0.4758(2) 0.0558 1.0000 Uani D U . . . . . C66 C 1.0621(6) 0.1332(6) 0.4427(2) 0.0591 1.0000 Uani D U . . . . . C67 C 0.9457(5) 0.1404(6) 0.4343(2) 0.0490 1.0000 Uani D U . . . . . C68 C 0.7395(6) 0.2372(5) 0.40446(18) 0.0259 1.0000 Uani . U . . . . . C69 C 0.7799(6) 0.2838(5) 0.38400(19) 0.0301 1.0000 Uani . U . . . . . C70 C 0.8334(6) 0.3415(5) 0.36134(19) 0.0321 1.0000 Uani . U . . . . . C71 C 0.9346(7) 0.3845(5) 0.3718(2) 0.0486 1.0000 Uani . U . . . . . C72 C 0.9837(9) 0.4427(7) 0.3507(3) 0.0697 1.0000 Uani . U . . . . . C73 C 0.9354(9) 0.4597(6) 0.3194(3) 0.0701 1.0000 Uani . U . . . . . C74 C 0.8379(9) 0.4181(7) 0.3084(3) 0.0690 1.0000 Uani . U . . . . . C75 C 0.7883(8) 0.3599(6) 0.3293(2) 0.0519 1.0000 Uani . U . . . . . C76 C 0.4654(6) 0.1225(5) 0.45472(18) 0.0247 1.0000 Uani . U . . . . . O77 O 0.4373(5) 0.0832(3) 0.47756(13) 0.0391 1.0000 Uani . U . . . . . P78 P 0.89711(19) 0.20774(15) 0.21444(5) 0.0413 1.0000 Uani . U . . . . . F79 F 0.9078(5) 0.2311(4) 0.25387(12) 0.0661 1.0000 Uani . U . . . . . F80 F 0.8870(5) 0.1824(5) 0.17551(12) 0.0865 1.0000 Uani . U . . . . . F81 F 0.8899(6) 0.1090(3) 0.22482(15) 0.0825 1.0000 Uani . U . . . . . F82 F 0.7618(4) 0.2111(4) 0.21390(14) 0.0697 1.0000 Uani . U . . . . . F83 F 1.0328(4) 0.1994(5) 0.21494(14) 0.0917 1.0000 Uani . U . . . . . F84 F 0.9049(6) 0.3039(4) 0.20413(18) 0.1056 1.0000 Uani . U . . . . . O85 O 0.9728(5) 0.6726(4) 0.42743(17) 0.0618 1.0000 Uani . U . . . . . C86 C 1.0592(9) 0.7014(7) 0.4511(2) 0.0719 1.0000 Uani D U . . . . . C87 C 1.0330(10) 0.6770(7) 0.4854(2) 0.0807 1.0000 Uani D U . . . . . C88 C 0.9854(8) 0.6948(6) 0.3935(2) 0.0668 1.0000 Uani D U . . . . . C89 C 0.8853(9) 0.6686(7) 0.3722(2) 0.0859 1.0000 Uani D U . . . . . O90 O 0.4319(11) 0.3512(9) 0.2200(4) 0.1764 1.0000 Uani . U . . . . . C91 C 0.5187(15) 0.3192(13) 0.2363(5) 0.1743 1.0000 Uani D U . . . . . C92 C 0.6193(13) 0.3738(12) 0.2399(5) 0.1627 1.0000 Uani D U . . . . . C93 C 0.3241(14) 0.3036(13) 0.2096(5) 0.1763 1.0000 Uani D U . . . . . C94 C 0.2356(14) 0.3673(12) 0.2013(5) 0.1676 1.0000 Uani D U . . . . . H71 H 0.2188 0.1422 0.3361 0.0361 1.0000 Uiso R . . . . . . H81 H 0.0511 0.1972 0.3557 0.0458 1.0000 Uiso R . . . . . . H82 H -0.0070 0.1967 0.3187 0.0457 1.0000 Uiso R . . . . . . H91 H 0.0618 0.0487 0.3561 0.0630 1.0000 Uiso R . . . . . . H92 H -0.0665 0.0755 0.3472 0.0630 1.0000 Uiso R . . . . . . H101 H -0.0041 -0.0354 0.3114 0.0758 1.0000 Uiso R . . . . . . H102 H -0.0443 0.0461 0.2902 0.0758 1.0000 Uiso R . . . . . . H112 H 0.1872 0.0021 0.3073 0.0640 1.0000 Uiso R . . . . . . H111 H 0.1303 -0.0016 0.2699 0.0639 1.0000 Uiso R . . . . . . H122 H 0.2431 0.1237 0.2773 0.0501 1.0000 Uiso R . . . . . . H121 H 0.1129 0.1484 0.2693 0.0498 1.0000 Uiso R . . . . . . H131 H 0.0950 0.3057 0.2766 0.0479 1.0000 Uiso R . . . . . . H141 H 0.1972 0.4412 0.2830 0.0419 1.0000 Uiso R . . . . . . H161 H 0.4073 0.4320 0.3565 0.0429 1.0000 Uiso R . . . . . . H172 H 0.5100 0.4170 0.3072 0.0590 1.0000 Uiso R . . . . . . H171 H 0.4300 0.4868 0.2885 0.0586 1.0000 Uiso R . . . . . . H181 H 0.5865 0.5193 0.3445 0.0740 1.0000 Uiso R . . . . . . H182 H 0.5994 0.5531 0.3072 0.0740 1.0000 Uiso R . . . . . . H191 H 0.5335 0.6612 0.3425 0.0710 1.0000 Uiso R . . . . . . H192 H 0.4452 0.6441 0.3111 0.0710 1.0000 Uiso R . . . . . . H201 H 0.4195 0.5837 0.3781 0.0599 1.0000 Uiso R . . . . . . H202 H 0.3402 0.6535 0.3595 0.0601 1.0000 Uiso R . . . . . . H211 H 0.2487 0.5191 0.3588 0.0519 1.0000 Uiso R . . . . . . H212 H 0.2660 0.5528 0.3215 0.0519 1.0000 Uiso R . . . . . . H241 H 0.2972 0.0392 0.4153 0.0401 1.0000 Uiso R . . . . . . H251 H 0.1501 -0.0592 0.4100 0.0479 1.0000 Uiso R . . . . . . H261 H 0.1596 -0.1689 0.3708 0.0558 1.0000 Uiso R . . . . . . H271 H 0.3173 -0.1876 0.3402 0.0500 1.0000 Uiso R . . . . . . H281 H 0.4700 -0.0933 0.3475 0.0390 1.0000 Uiso R . . . . . . H301 H 0.5476 -0.0413 0.4440 0.0399 1.0000 Uiso R . . . . . . H311 H 0.6738 -0.1442 0.4662 0.0491 1.0000 Uiso R . . . . . . H321 H 0.8318 -0.1830 0.4370 0.0630 1.0000 Uiso R . . . . . . H331 H 0.8650 -0.1171 0.3870 0.0771 1.0000 Uiso R . . . . . . H341 H 0.7403 -0.0140 0.3645 0.0593 1.0000 Uiso R . . . . . . H361 H 0.7160 0.1265 0.3528 0.0390 1.0000 Uiso R . . . . . . H371 H 0.7629 0.1575 0.2983 0.0458 1.0000 Uiso R . . . . . . H381 H 0.6291 0.1370 0.2538 0.0580 1.0000 Uiso R . . . . . . H391 H 0.4488 0.0859 0.2644 0.0569 1.0000 Uiso R . . . . . . H401 H 0.4042 0.0493 0.3185 0.0411 1.0000 Uiso R . . . . . . H431 H 0.4348 0.4927 0.4353 0.0408 1.0000 Uiso R . . . . . . H451 H 0.0897 0.4968 0.4320 0.0481 1.0000 Uiso R . . . . . . H461 H 0.0890 0.3543 0.4485 0.0429 1.0000 Uiso R . . . . . . H471 H 0.2566 0.2807 0.4577 0.0392 1.0000 Uiso R . . . . . . H491 H 0.3775 0.3718 0.5128 0.0420 1.0000 Uiso R . . . . . . H501 H 0.4011 0.3476 0.5705 0.0541 1.0000 Uiso R . . . . . . H511 H 0.5409 0.2561 0.5922 0.0521 1.0000 Uiso R . . . . . . H521 H 0.6575 0.1871 0.5553 0.0480 1.0000 Uiso R . . . . . . H551 H 0.5885 0.4121 0.3986 0.0361 1.0000 Uiso R . . . . . . H561 H 0.7295 0.5141 0.3932 0.0401 1.0000 Uiso R . . . . . . H571 H 0.8439 0.5543 0.4398 0.0480 1.0000 Uiso R . . . . . . H581 H 0.8087 0.5005 0.4920 0.0480 1.0000 Uiso R . . . . . . H591 H 0.6709 0.3977 0.4983 0.0419 1.0000 Uiso R . . . . . . H611 H 0.6937 0.1031 0.4644 0.0287 1.0000 Uiso R . . . . . . H631 H 0.8500 0.0966 0.5068 0.0470 1.0000 Uiso R . . . . . . H641 H 1.0417 0.0852 0.5217 0.0631 1.0000 Uiso R . . . . . . H651 H 1.1760 0.1088 0.4816 0.0654 1.0000 Uiso R . . . . . . H661 H 1.1151 0.1434 0.4266 0.0674 1.0000 Uiso R . . . . . . H671 H 0.9213 0.1534 0.4121 0.0591 1.0000 Uiso R . . . . . . H711 H 0.9683 0.3733 0.3932 0.0577 1.0000 Uiso R . . . . . . H721 H 1.0502 0.4711 0.3580 0.0840 1.0000 Uiso R . . . . . . H731 H 0.9695 0.4997 0.3056 0.0839 1.0000 Uiso R . . . . . . H741 H 0.8045 0.4294 0.2868 0.0830 1.0000 Uiso R . . . . . . H751 H 0.7215 0.3317 0.3213 0.0629 1.0000 Uiso R . . . . . . H861 H 1.0661 0.7630 0.4497 0.0858 1.0000 Uiso R . . . . . . H862 H 1.1308 0.6753 0.4460 0.0861 1.0000 Uiso R . . . . . . H873 H 1.0901 0.6998 0.5012 0.1220 1.0000 Uiso R . . . . . . H871 H 0.9589 0.6992 0.4904 0.1220 1.0000 Uiso R . . . . . . H872 H 1.0326 0.6158 0.4873 0.1219 1.0000 Uiso R . . . . . . H881 H 0.9923 0.7569 0.3925 0.0799 1.0000 Uiso R . . . . . . H882 H 1.0544 0.6684 0.3858 0.0799 1.0000 Uiso R . . . . . . H893 H 0.8987 0.6815 0.3491 0.1269 1.0000 Uiso R . . . . . . H891 H 0.8179 0.6984 0.3789 0.1269 1.0000 Uiso R . . . . . . H892 H 0.8741 0.6080 0.3746 0.1269 1.0000 Uiso R . . . . . . H932 H 0.3029 0.2659 0.2279 0.2110 1.0000 Uiso R . . . . . . H931 H 0.3373 0.2708 0.1891 0.2110 1.0000 Uiso R . . . . . . H942 H 0.1745 0.3612 0.2163 0.2510 1.0000 Uiso R . . . . . . H941 H 0.2679 0.4235 0.2036 0.2508 1.0000 Uiso R . . . . . . H943 H 0.2067 0.3586 0.1786 0.2511 1.0000 Uiso R . . . . . . H441 H 0.2644 0.5658 0.4270 0.0468 1.0000 Uiso R . . . . . . H531 H 0.6373 0.2105 0.4976 0.0426 1.0000 Uiso R . . . . . . H911 H 0.5413 0.2679 0.2245 0.2093 1.0000 Uiso R . . . . . . H921 H 0.6068 0.4173 0.2564 0.2441 1.0000 Uiso R . . . . . . H922 H 0.6312 0.4003 0.2184 0.2440 1.0000 Uiso R . . . . . . H923 H 0.6847 0.3396 0.2468 0.2441 1.0000 Uiso R . . . . . . H912 H 0.4953 0.3045 0.2588 0.2091 1.0000 Uiso R . . . . . . 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 0.0210(3) 0.0210(3) 0.0246(3) -0.0003(3) -0.0024(2) -0.0013(3) S2 0.0252(9) 0.0264(9) 0.0273(9) 0.0040(7) -0.0028(8) 0.0001(8) C3 0.0252(14) 0.028(3) 0.019(3) -0.005(2) -0.0025(17) 0.002(2) S4 0.0223(7) 0.0292(11) 0.0287(10) 0.0009(8) -0.0036(7) -0.0006(7) C5 0.026(3) 0.028(2) 0.023(3) -0.003(2) -0.0034(19) 0.004(2) N6 0.029(3) 0.029(2) 0.029(3) -0.0008(19) -0.0091(19) 0.004(2) C7 0.026(3) 0.028(2) 0.035(3) 0.000(2) -0.011(3) 0.004(2) C8 0.029(3) 0.038(3) 0.047(5) 0.000(3) -0.004(3) 0.002(3) C9 0.036(5) 0.044(4) 0.077(6) 0.011(4) 0.003(4) -0.002(3) C10 0.055(4) 0.038(4) 0.093(6) -0.004(4) -0.026(4) -0.010(4) C11 0.070(5) 0.039(3) 0.048(5) -0.015(3) -0.019(4) 0.006(4) C12 0.033(4) 0.038(3) 0.051(4) -0.017(3) -0.012(3) 0.012(3) C13 0.045(5) 0.034(3) 0.038(4) 0.006(3) -0.020(3) -0.002(3) C14 0.035(4) 0.032(3) 0.037(4) 0.004(3) -0.011(3) 0.002(3) N15 0.037(3) 0.0290(19) 0.028(3) -0.0014(18) -0.008(2) 0.002(2) C16 0.033(4) 0.031(2) 0.043(4) 0.007(3) -0.011(2) -0.0020(18) C17 0.039(4) 0.059(4) 0.049(5) 0.002(4) -0.005(3) -0.009(3) C18 0.062(5) 0.069(5) 0.054(6) 0.001(4) 0.009(4) -0.031(3) C19 0.076(6) 0.047(4) 0.052(5) 0.020(4) -0.025(4) -0.026(4) C20 0.060(5) 0.036(4) 0.053(6) -0.002(4) -0.021(3) -0.002(3) C21 0.055(4) 0.028(3) 0.047(5) -0.001(3) -0.006(4) -0.002(2) P22 0.0248(10) 0.0230(8) 0.0272(10) -0.0029(7) -0.0018(8) -0.0008(7) C23 0.027(2) 0.014(3) 0.030(4) 0.007(2) -0.0057(19) 0.0014(18) C24 0.031(3) 0.022(4) 0.048(5) 0.007(3) 0.004(3) 0.001(2) C25 0.033(3) 0.038(4) 0.048(5) 0.018(3) -0.001(3) -0.008(3) C26 0.045(4) 0.032(4) 0.061(6) 0.014(3) -0.011(3) -0.016(4) C27 0.055(4) 0.025(4) 0.043(5) 0.003(3) -0.013(3) -0.012(3) C28 0.034(4) 0.026(4) 0.036(4) -0.004(3) -0.011(3) -0.001(2) C29 0.027(2) 0.021(3) 0.033(3) -0.004(2) -0.007(2) -0.001(2) C30 0.036(4) 0.027(4) 0.035(4) -0.001(3) -0.003(3) 0.005(3) C31 0.049(5) 0.028(4) 0.045(4) 0.003(3) -0.012(3) 0.005(3) C32 0.049(5) 0.043(5) 0.064(5) 0.009(4) -0.012(4) 0.023(4) C33 0.050(5) 0.078(7) 0.064(6) 0.014(5) 0.004(4) 0.037(4) C34 0.048(4) 0.058(6) 0.041(5) 0.010(4) 0.006(3) 0.025(4) C35 0.032(3) 0.024(4) 0.0281(13) -0.0022(15) 0.0017(14) -0.002(3) C36 0.036(3) 0.028(4) 0.035(3) 0.000(4) 0.003(2) -0.006(3) C37 0.048(4) 0.029(4) 0.040(3) -0.003(4) 0.014(2) -0.010(4) C38 0.063(5) 0.050(5) 0.033(3) 0.014(4) 0.007(3) -0.009(4) C39 0.055(4) 0.057(6) 0.031(2) 0.014(4) -0.006(3) -0.009(4) C40 0.035(3) 0.036(4) 0.0309(19) 0.009(4) -0.004(2) -0.001(3) P41 0.0247(9) 0.0237(9) 0.0271(9) -0.0029(7) -0.0033(7) 0.0007(8) C42 0.0267(15) 0.023(2) 0.028(3) -0.007(2) -0.007(3) 0.0014(14) C43 0.037(3) 0.028(3) 0.038(5) 0.003(4) 0.004(4) 0.007(2) C44 0.045(3) 0.033(3) 0.042(5) 0.001(4) 0.005(4) 0.016(2) C45 0.037(3) 0.047(3) 0.038(5) -0.005(4) 0.002(4) 0.018(3) C46 0.0263(19) 0.045(3) 0.036(5) -0.010(4) -0.005(4) 0.005(2) C47 0.0268(17) 0.030(3) 0.040(5) -0.008(3) 0.002(3) 0.0023(18) C48 0.037(4) 0.025(4) 0.0268(12) -0.0017(14) -0.0032(17) 0.003(2) C49 0.047(5) 0.030(5) 0.0292(19) -0.003(3) 0.002(3) 0.005(3) C50 0.066(5) 0.042(5) 0.0272(18) -0.009(4) -0.001(3) 0.010(4) C51 0.061(6) 0.039(5) 0.030(3) -0.001(3) -0.008(3) -0.002(3) C52 0.049(5) 0.034(4) 0.034(2) 0.002(3) -0.013(3) 0.002(3) C53 0.039(4) 0.034(4) 0.033(2) 0.000(3) -0.008(3) 0.005(3) C54 0.026(2) 0.019(3) 0.033(3) -0.003(2) -0.004(2) 0.0016(19) C55 0.033(4) 0.022(4) 0.035(3) -0.001(3) -0.003(3) -0.002(2) C56 0.034(4) 0.023(4) 0.042(3) -0.001(3) 0.002(3) -0.002(2) C57 0.039(5) 0.034(5) 0.047(3) -0.009(3) 0.004(3) -0.014(3) C58 0.032(4) 0.042(5) 0.046(3) -0.001(4) -0.009(3) -0.012(3) C59 0.034(4) 0.035(4) 0.035(3) -0.001(3) -0.007(3) -0.009(3) C60 0.0210(9) 0.023(3) 0.028(3) -0.0012(16) -0.0030(12) -0.0002(12) C61 0.0251(18) 0.021(4) 0.026(4) -0.004(2) -0.005(2) 0.001(3) C62 0.0253(18) 0.013(4) 0.040(3) -0.002(3) -0.0072(17) 0.001(3) C63 0.034(3) 0.038(5) 0.043(3) 0.000(4) -0.013(2) 0.007(4) C64 0.038(3) 0.045(5) 0.067(4) -0.003(5) -0.027(3) 0.003(4) C65 0.024(3) 0.037(5) 0.104(6) 0.010(5) -0.019(3) 0.004(4) C66 0.025(2) 0.056(6) 0.096(5) 0.022(6) 0.003(3) 0.000(4) C67 0.028(2) 0.055(5) 0.064(4) 0.027(5) 0.003(2) 0.009(4) C68 0.020(2) 0.028(4) 0.029(4) 0.001(3) -0.007(3) -0.005(3) C69 0.027(4) 0.030(4) 0.033(4) 0.003(3) 0.000(3) -0.001(3) C70 0.032(4) 0.029(4) 0.035(3) 0.000(3) 0.003(2) -0.005(3) C71 0.039(4) 0.049(5) 0.059(5) -0.008(4) 0.006(3) -0.017(3) C72 0.059(6) 0.057(6) 0.096(6) -0.007(5) 0.029(4) -0.030(4) C73 0.072(6) 0.048(6) 0.096(6) 0.022(5) 0.049(5) -0.002(4) C74 0.058(6) 0.084(7) 0.067(5) 0.043(5) 0.022(4) 0.010(4) C75 0.048(5) 0.056(6) 0.051(4) 0.026(4) -0.007(3) -0.006(4) C76 0.024(2) 0.025(2) 0.0245(18) 0.0002(14) -0.0025(19) -0.003(3) O77 0.054(4) 0.033(3) 0.031(3) 0.006(2) 0.008(2) -0.002(3) P78 0.0384(10) 0.0469(12) 0.0376(11) 0.0074(11) -0.0065(10) -0.0011(11) F79 0.068(3) 0.080(3) 0.0490(15) -0.021(2) -0.005(2) 0.003(3) F80 0.071(3) 0.151(5) 0.0368(15) -0.004(2) 0.0019(19) -0.022(4) F81 0.123(4) 0.0401(15) 0.081(3) 0.003(2) -0.019(4) 0.005(2) F82 0.0388(12) 0.098(4) 0.071(3) 0.003(3) -0.0031(18) 0.002(2) F83 0.0401(13) 0.173(5) 0.062(3) 0.014(4) 0.0004(18) 0.010(3) F84 0.116(4) 0.0640(19) 0.131(4) 0.047(3) -0.042(4) -0.031(3) O85 0.065(4) 0.048(4) 0.074(3) -0.004(3) 0.023(3) -0.013(3) C86 0.058(6) 0.056(7) 0.103(5) -0.031(6) 0.020(4) -0.001(5) C87 0.096(8) 0.051(7) 0.093(4) -0.009(6) -0.016(5) 0.002(6) C88 0.081(6) 0.041(5) 0.083(4) 0.002(5) 0.042(4) -0.005(5) C89 0.122(9) 0.076(8) 0.062(5) 0.012(6) 0.026(5) -0.029(7) O90 0.109(6) 0.202(9) 0.219(8) 0.036(7) 0.020(7) 0.028(6) C91 0.114(6) 0.197(9) 0.213(8) 0.033(7) 0.020(7) 0.031(6) C92 0.110(7) 0.186(10) 0.194(10) 0.029(9) 0.020(8) 0.039(6) C93 0.110(6) 0.202(9) 0.219(8) 0.036(7) 0.025(7) 0.025(6) C94 0.105(7) 0.202(10) 0.198(10) 0.043(9) 0.030(8) 0.021(7) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.05920(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 . S2 . 2.4773(19) yes Ru1 . S4 . 2.4393(18) yes Ru1 . P22 . 2.389(2) yes Ru1 . P41 . 2.418(2) yes Ru1 . C60 . 2.114(6) yes Ru1 . C76 . 1.844(7) yes S2 . C3 . 1.690(7) yes C3 . S4 . 1.663(7) yes C3 . C5 . 1.472(9) yes C5 . N6 . 1.359(9) yes C5 . N15 . 1.360(9) yes N6 . C7 . 1.488(9) yes N6 . C13 . 1.370(9) yes C7 . C8 . 1.504(10) yes C7 . C12 . 1.538(10) yes C7 . H71 . 0.979 no C8 . C9 . 1.518(11) yes C8 . H81 . 0.972 no C8 . H82 . 0.973 no C9 . C10 . 1.520(13) yes C9 . H91 . 0.965 no C9 . H92 . 0.968 no C10 . C11 . 1.543(13) yes C10 . H101 . 0.969 no C10 . H102 . 0.962 no C11 . C12 . 1.522(12) yes C11 . H112 . 0.970 no C11 . H111 . 0.976 no C12 . H122 . 0.974 no C12 . H121 . 0.973 no C13 . C14 . 1.338(11) yes C13 . H131 . 0.928 no C14 . N15 . 1.384(9) yes C14 . H141 . 0.936 no N15 . C16 . 1.485(9) yes C16 . C17 . 1.542(11) yes C16 . C21 . 1.512(11) yes C16 . H161 . 0.975 no C17 . C18 . 1.521(12) yes C17 . H172 . 0.972 no C17 . H171 . 0.971 no C18 . C19 . 1.520(13) yes C18 . H181 . 0.973 no C18 . H182 . 0.968 no C19 . C20 . 1.518(13) yes C19 . H191 . 0.970 no C19 . H192 . 0.976 no C20 . C21 . 1.524(11) yes C20 . H201 . 0.973 no C20 . H202 . 0.973 no C21 . H211 . 0.975 no C21 . H212 . 0.963 no P22 . C23 . 1.837(7) yes P22 . C29 . 1.836(7) yes P22 . C35 . 1.828(7) yes C23 . C24 . 1.388(10) yes C23 . C28 . 1.405(10) yes C24 . C25 . 1.383(10) yes C24 . H241 . 0.927 no C25 . C26 . 1.392(11) yes C25 . H251 . 0.921 no C26 . C27 . 1.361(12) yes C26 . H261 . 0.921 no C27 . C28 . 1.385(10) yes C27 . H271 . 0.931 no C28 . H281 . 0.934 no C29 . C30 . 1.374(10) yes C29 . C34 . 1.382(11) yes C30 . C31 . 1.385(10) yes C30 . H301 . 0.934 no C31 . C32 . 1.377(12) yes C31 . H311 . 0.934 no C32 . C33 . 1.351(13) yes C32 . H321 . 0.927 no C33 . C34 . 1.391(11) yes C33 . H331 . 0.928 no C34 . H341 . 0.934 no C35 . C36 . 1.400(10) yes C35 . C40 . 1.390(10) yes C36 . C37 . 1.384(11) yes C36 . H361 . 0.924 no C37 . C38 . 1.369(11) yes C37 . H371 . 0.930 no C38 . C39 . 1.387(12) yes C38 . H381 . 0.927 no C39 . C40 . 1.375(11) yes C39 . H391 . 0.931 no C40 . H401 . 0.930 no P41 . C42 . 1.844(7) yes P41 . C48 . 1.842(7) yes P41 . C54 . 1.843(7) yes C42 . C43 . 1.376(10) yes C42 . C47 . 1.416(10) yes C43 . C44 . 1.381(10) yes C43 . H431 . 0.930 no C44 . C45 . 1.392(11) yes C44 . H441 . 0.928 no C45 . C46 . 1.383(11) yes C45 . H451 . 0.929 no C46 . C47 . 1.374(10) yes C46 . H461 . 0.931 no C47 . H471 . 0.929 no C48 . C49 . 1.392(10) yes C48 . C53 . 1.389(10) yes C49 . C50 . 1.385(10) yes C49 . H491 . 0.929 no C50 . C51 . 1.376(11) yes C50 . H501 . 0.927 no C51 . C52 . 1.381(11) yes C51 . H511 . 0.933 no C52 . C53 . 1.387(10) yes C52 . H521 . 0.924 no C53 . H531 . 0.931 no C54 . C55 . 1.406(10) yes C54 . C59 . 1.380(10) yes C55 . C56 . 1.382(10) yes C55 . H551 . 0.923 no C56 . C57 . 1.381(11) yes C56 . H561 . 0.933 no C57 . C58 . 1.351(11) yes C57 . H571 . 0.924 no C58 . C59 . 1.386(10) yes C58 . H581 . 0.930 no C59 . H591 . 0.928 no C60 . C61 . 1.341(9) yes C60 . C68 . 1.420(10) yes C61 . C62 . 1.482(9) yes C61 . H611 . 0.937 no C62 . C63 . 1.382(4) yes C62 . C67 . 1.382(4) yes C63 . C64 . 1.380(4) yes C63 . H631 . 0.934 no C64 . C65 . 1.382(4) yes C64 . H641 . 0.932 no C65 . C66 . 1.383(4) yes C65 . H651 . 0.923 no C66 . C67 . 1.385(4) yes C66 . H661 . 0.926 no C67 . H671 . 0.929 no C68 . C69 . 1.202(9) yes C69 . C70 . 1.436(10) yes C70 . C71 . 1.401(11) yes C70 . C75 . 1.373(11) yes C71 . C72 . 1.378(12) yes C71 . H711 . 0.927 no C72 . C73 . 1.358(14) yes C72 . H721 . 0.925 no C73 . C74 . 1.361(14) yes C73 . H731 . 0.931 no C74 . C75 . 1.375(12) yes C74 . H741 . 0.935 no C75 . H751 . 0.936 no C76 . O77 . 1.153(8) yes P78 . F79 . 1.597(5) yes P78 . F80 . 1.586(6) yes P78 . F81 . 1.598(6) yes P78 . F82 . 1.579(5) yes P78 . F83 . 1.588(5) yes P78 . F84 . 1.558(6) yes O85 . C86 . 1.410(11) yes O85 . C88 . 1.398(11) yes C86 . C87 . 1.457(4) yes C86 . H861 . 0.966 no C86 . H862 . 0.960 no C87 . H873 . 0.956 no C87 . H871 . 0.961 no C87 . H872 . 0.958 no C88 . C89 . 1.460(4) yes C88 . H881 . 0.973 no C88 . H882 . 0.969 no C89 . H893 . 0.957 no C89 . H891 . 0.962 no C89 . H892 . 0.961 no O90 . C91 . 1.272(19) yes O90 . C93 . 1.50(2) yes C91 . C92 . 1.452(5) yes C91 . H911 . 0.971 no C91 . H912 . 0.972 no C92 . H921 . 0.958 no C92 . H922 . 0.960 no C92 . H923 . 0.958 no C93 . C94 . 1.457(5) yes C93 . H932 . 0.976 no C93 . H931 . 0.976 no C94 . H942 . 0.957 no C94 . H941 . 0.958 no C94 . H943 . 0.952 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S2 . Ru1 . S4 . 70.10(6) yes S2 . Ru1 . P22 . 90.79(7) yes S4 . Ru1 . P22 . 90.50(6) yes S2 . Ru1 . P41 . 91.43(7) yes S4 . Ru1 . P41 . 95.08(6) yes P22 . Ru1 . P41 . 174.41(7) yes S2 . Ru1 . C60 . 95.08(19) yes S4 . Ru1 . C60 . 164.74(19) yes P22 . Ru1 . C60 . 86.0(2) yes P41 . Ru1 . C60 . 88.7(2) yes S2 . Ru1 . C76 . 168.6(2) yes S4 . Ru1 . C76 . 98.5(2) yes P22 . Ru1 . C76 . 89.8(2) yes P41 . Ru1 . C76 . 89.1(2) yes C60 . Ru1 . C76 . 96.4(3) yes Ru1 . S2 . C3 . 86.7(2) yes S2 . C3 . S4 . 114.7(4) yes S2 . C3 . C5 . 123.2(5) yes S4 . C3 . C5 . 122.0(5) yes Ru1 . S4 . C3 . 88.5(2) yes C3 . C5 . N6 . 127.0(6) yes C3 . C5 . N15 . 125.9(6) yes N6 . C5 . N15 . 107.2(6) yes C5 . N6 . C7 . 126.3(6) yes C5 . N6 . C13 . 108.6(6) yes C7 . N6 . C13 . 125.1(6) yes N6 . C7 . C8 . 111.0(6) yes N6 . C7 . C12 . 110.1(6) yes C8 . C7 . C12 . 111.5(6) yes N6 . C7 . H71 . 107.9 no C8 . C7 . H71 . 107.7 no C12 . C7 . H71 . 108.5 no C7 . C8 . C9 . 110.5(7) yes C7 . C8 . H81 . 109.0 no C9 . C8 . H81 . 109.3 no C7 . C8 . H82 . 109.5 no C9 . C8 . H82 . 110.1 no H81 . C8 . H82 . 108.3 no C8 . C9 . C10 . 111.4(8) yes C8 . C9 . H91 . 109.2 no C10 . C9 . H91 . 108.6 no C8 . C9 . H92 . 108.8 no C10 . C9 . H92 . 109.5 no H91 . C9 . H92 . 109.3 no C9 . C10 . C11 . 111.1(7) yes C9 . C10 . H101 . 109.0 no C11 . C10 . H101 . 108.4 no C9 . C10 . H102 . 109.8 no C11 . C10 . H102 . 109.1 no H101 . C10 . H102 . 109.5 no C10 . C11 . C12 . 110.7(7) yes C10 . C11 . H112 . 108.4 no C12 . C11 . H112 . 109.1 no C10 . C11 . H111 . 110.1 no C12 . C11 . H111 . 109.0 no H112 . C11 . H111 . 109.5 no C7 . C12 . C11 . 109.0(7) yes C7 . C12 . H122 . 109.8 no C11 . C12 . H122 . 109.9 no C7 . C12 . H121 . 109.5 no C11 . C12 . H121 . 109.9 no H122 . C12 . H121 . 108.7 no N6 . C13 . C14 . 108.4(6) yes N6 . C13 . H131 . 126.0 no C14 . C13 . H131 . 125.7 no C13 . C14 . N15 . 107.6(7) yes C13 . C14 . H141 . 126.3 no N15 . C14 . H141 . 126.1 no C14 . N15 . C5 . 108.3(6) yes C14 . N15 . C16 . 124.5(6) yes C5 . N15 . C16 . 127.1(6) yes N15 . C16 . C17 . 110.2(7) yes N15 . C16 . C21 . 111.4(6) yes C17 . C16 . C21 . 111.4(7) yes N15 . C16 . H161 . 107.3 no C17 . C16 . H161 . 108.6 no C21 . C16 . H161 . 107.8 no C16 . C17 . C18 . 109.7(7) yes C16 . C17 . H172 . 109.6 no C18 . C17 . H172 . 109.2 no C16 . C17 . H171 . 109.0 no C18 . C17 . H171 . 109.4 no H172 . C17 . H171 . 109.9 no C17 . C18 . C19 . 112.1(8) yes C17 . C18 . H181 . 109.4 no C19 . C18 . H181 . 109.0 no C17 . C18 . H182 . 108.7 no C19 . C18 . H182 . 108.8 no H181 . C18 . H182 . 108.8 no C18 . C19 . C20 . 111.4(7) yes C18 . C19 . H191 . 108.1 no C20 . C19 . H191 . 109.8 no C18 . C19 . H192 . 108.6 no C20 . C19 . H192 . 109.2 no H191 . C19 . H192 . 109.6 no C19 . C20 . C21 . 111.1(7) yes C19 . C20 . H201 . 109.4 no C21 . C20 . H201 . 109.4 no C19 . C20 . H202 . 110.0 no C21 . C20 . H202 . 108.1 no H201 . C20 . H202 . 108.8 no C20 . C21 . C16 . 110.3(7) yes C20 . C21 . H211 . 108.9 no C16 . C21 . H211 . 108.6 no C20 . C21 . H212 . 108.9 no C16 . C21 . H212 . 110.0 no H211 . C21 . H212 . 110.1 no Ru1 . P22 . C23 . 117.9(2) yes Ru1 . P22 . C29 . 116.5(2) yes C23 . P22 . C29 . 97.9(3) yes Ru1 . P22 . C35 . 112.4(2) yes C23 . P22 . C35 . 104.7(3) yes C29 . P22 . C35 . 105.7(3) yes P22 . C23 . C24 . 123.2(6) yes P22 . C23 . C28 . 118.8(6) yes C24 . C23 . C28 . 118.0(7) yes C23 . C24 . C25 . 121.2(8) yes C23 . C24 . H241 . 119.5 no C25 . C24 . H241 . 119.3 no C24 . C25 . C26 . 118.9(8) yes C24 . C25 . H251 . 120.5 no C26 . C25 . H251 . 120.6 no C25 . C26 . C27 . 121.6(8) yes C25 . C26 . H261 . 119.4 no C27 . C26 . H261 . 119.0 no C26 . C27 . C28 . 119.0(8) yes C26 . C27 . H271 . 120.3 no C28 . C27 . H271 . 120.7 no C23 . C28 . C27 . 121.2(8) yes C23 . C28 . H281 . 119.6 no C27 . C28 . H281 . 119.2 no P22 . C29 . C30 . 117.7(6) yes P22 . C29 . C34 . 124.3(6) yes C30 . C29 . C34 . 118.0(7) yes C29 . C30 . C31 . 121.0(8) yes C29 . C30 . H301 . 119.1 no C31 . C30 . H301 . 119.9 no C30 . C31 . C32 . 120.5(8) yes C30 . C31 . H311 . 120.0 no C32 . C31 . H311 . 119.5 no C31 . C32 . C33 . 118.9(8) yes C31 . C32 . H321 . 120.4 no C33 . C32 . H321 . 120.7 no C32 . C33 . C34 . 121.2(9) yes C32 . C33 . H331 . 119.4 no C34 . C33 . H331 . 119.5 no C33 . C34 . C29 . 120.5(8) yes C33 . C34 . H341 . 120.0 no C29 . C34 . H341 . 119.5 no P22 . C35 . C36 . 120.1(5) yes P22 . C35 . C40 . 122.0(6) yes C36 . C35 . C40 . 117.7(7) yes C35 . C36 . C37 . 121.1(7) yes C35 . C36 . H361 . 119.0 no C37 . C36 . H361 . 119.9 no C36 . C37 . C38 . 120.3(8) yes C36 . C37 . H371 . 119.5 no C38 . C37 . H371 . 120.2 no C37 . C38 . C39 . 119.3(8) yes C37 . C38 . H381 . 120.6 no C39 . C38 . H381 . 120.2 no C38 . C39 . C40 . 120.9(8) yes C38 . C39 . H391 . 119.5 no C40 . C39 . H391 . 119.6 no C35 . C40 . C39 . 120.7(8) yes C35 . C40 . H401 . 119.5 no C39 . C40 . H401 . 119.8 no Ru1 . P41 . C42 . 114.4(2) yes Ru1 . P41 . C48 . 115.0(2) yes C42 . P41 . C48 . 102.6(3) yes Ru1 . P41 . C54 . 118.7(2) yes C42 . P41 . C54 . 102.7(3) yes C48 . P41 . C54 . 101.3(3) yes P41 . C42 . C43 . 123.6(6) yes P41 . C42 . C47 . 117.4(5) yes C43 . C42 . C47 . 119.0(7) yes C42 . C43 . C44 . 120.2(8) yes C42 . C43 . H431 . 119.7 no C44 . C43 . H431 . 120.1 no C43 . C44 . C45 . 121.3(8) yes C43 . C44 . H441 . 119.2 no C45 . C44 . H441 . 119.4 no C44 . C45 . C46 . 118.5(7) yes C44 . C45 . H451 . 120.8 no C46 . C45 . H451 . 120.8 no C45 . C46 . C47 . 121.0(8) yes C45 . C46 . H461 . 119.5 no C47 . C46 . H461 . 119.5 no C42 . C47 . C46 . 120.0(7) yes C42 . C47 . H471 . 121.2 no C46 . C47 . H471 . 118.8 no P41 . C48 . C49 . 123.1(6) yes P41 . C48 . C53 . 118.3(6) yes C49 . C48 . C53 . 118.5(7) yes C48 . C49 . C50 . 120.6(7) yes C48 . C49 . H491 . 119.8 no C50 . C49 . H491 . 119.6 no C49 . C50 . C51 . 120.9(8) yes C49 . C50 . H501 . 120.1 no C51 . C50 . H501 . 119.0 no C50 . C51 . C52 . 118.7(8) yes C50 . C51 . H511 . 120.4 no C52 . C51 . H511 . 120.9 no C51 . C52 . C53 . 121.1(8) yes C51 . C52 . H521 . 119.4 no C53 . C52 . H521 . 119.4 no C48 . C53 . C52 . 120.2(8) yes C48 . C53 . H531 . 119.9 no C52 . C53 . H531 . 119.9 no P41 . C54 . C55 . 119.3(5) yes P41 . C54 . C59 . 122.6(6) yes C55 . C54 . C59 . 118.1(7) yes C54 . C55 . C56 . 120.4(7) yes C54 . C55 . H551 . 119.9 no C56 . C55 . H551 . 119.8 no C55 . C56 . C57 . 120.4(8) yes C55 . C56 . H561 . 120.0 no C57 . C56 . H561 . 119.6 no C56 . C57 . C58 . 119.1(7) yes C56 . C57 . H571 . 119.8 no C58 . C57 . H571 . 121.1 no C57 . C58 . C59 . 122.0(7) yes C57 . C58 . H581 . 119.2 no C59 . C58 . H581 . 118.8 no C58 . C59 . C54 . 120.0(7) yes C58 . C59 . H591 . 119.8 no C54 . C59 . H591 . 120.2 no Ru1 . C60 . C61 . 126.2(5) yes Ru1 . C60 . C68 . 113.1(5) yes C61 . C60 . C68 . 120.8(6) yes C60 . C61 . C62 . 129.6(7) yes C60 . C61 . H611 . 116.5 no C62 . C61 . H611 . 113.9 no C61 . C62 . C63 . 118.7(5) yes C61 . C62 . C67 . 124.7(6) yes C63 . C62 . C67 . 116.6(6) yes C62 . C63 . C64 . 122.4(7) yes C62 . C63 . H631 . 119.6 no C64 . C63 . H631 . 118.0 no C63 . C64 . C65 . 119.8(7) yes C63 . C64 . H641 . 120.3 no C65 . C64 . H641 . 119.9 no C64 . C65 . C66 . 119.3(7) yes C64 . C65 . H651 . 120.7 no C66 . C65 . H651 . 120.0 no C65 . C66 . C67 . 119.5(8) yes C65 . C66 . H661 . 120.2 no C67 . C66 . H661 . 120.3 no C66 . C67 . C62 . 122.5(7) yes C66 . C67 . H671 . 119.4 no C62 . C67 . H671 . 118.2 no C60 . C68 . C69 . 173.8(7) yes C68 . C69 . C70 . 176.2(8) yes C69 . C70 . C71 . 120.3(7) yes C69 . C70 . C75 . 123.2(7) yes C71 . C70 . C75 . 116.5(8) yes C70 . C71 . C72 . 120.6(9) yes C70 . C71 . H711 . 119.1 no C72 . C71 . H711 . 120.3 no C71 . C72 . C73 . 120.9(10) yes C71 . C72 . H721 . 119.9 no C73 . C72 . H721 . 119.2 no C72 . C73 . C74 . 119.7(9) yes C72 . C73 . H731 . 119.6 no C74 . C73 . H731 . 120.7 no C73 . C74 . C75 . 119.8(10) yes C73 . C74 . H741 . 120.0 no C75 . C74 . H741 . 120.3 no C74 . C75 . C70 . 122.5(9) yes C74 . C75 . H751 . 118.5 no C70 . C75 . H751 . 119.0 no Ru1 . C76 . O77 . 176.1(6) yes F79 . P78 . F80 . 178.7(4) yes F79 . P78 . F81 . 88.4(3) yes F80 . P78 . F81 . 90.3(4) yes F79 . P78 . F82 . 91.7(3) yes F80 . P78 . F82 . 88.5(3) yes F81 . P78 . F82 . 88.2(3) yes F79 . P78 . F83 . 89.0(3) yes F80 . P78 . F83 . 90.7(3) yes F81 . P78 . F83 . 89.1(4) yes F82 . P78 . F83 . 177.2(4) yes F79 . P78 . F84 . 91.9(4) yes F80 . P78 . F84 . 89.4(4) yes F81 . P78 . F84 . 179.6(4) yes F82 . P78 . F84 . 92.1(4) yes F83 . P78 . F84 . 90.6(4) yes C86 . O85 . C88 . 116.6(7) yes O85 . C86 . C87 . 110.8(8) yes O85 . C86 . H861 . 109.8 no C87 . C86 . H861 . 109.6 no O85 . C86 . H862 . 108.9 no C87 . C86 . H862 . 108.3 no H861 . C86 . H862 . 109.5 no C86 . C87 . H873 . 109.6 no C86 . C87 . H871 . 109.4 no H873 . C87 . H871 . 109.7 no C86 . C87 . H872 . 109.4 no H873 . C87 . H872 . 109.1 no H871 . C87 . H872 . 109.6 no O85 . C88 . C89 . 111.1(8) yes O85 . C88 . H881 . 107.6 no C89 . C88 . H881 . 108.6 no O85 . C88 . H882 . 109.3 no C89 . C88 . H882 . 110.5 no H881 . C88 . H882 . 109.6 no C88 . C89 . H893 . 109.0 no C88 . C89 . H891 . 110.4 no H893 . C89 . H891 . 109.7 no C88 . C89 . H892 . 109.1 no H893 . C89 . H892 . 109.4 no H891 . C89 . H892 . 109.3 no C91 . O90 . C93 . 125.3(16) yes O90 . C91 . C92 . 115.9(18) yes O90 . C91 . H911 . 108.0 no C92 . C91 . H911 . 106.9 no O90 . C91 . H912 . 107.4 no C92 . C91 . H912 . 108.5 no H911 . C91 . H912 . 110.2 no C91 . C92 . H921 . 109.2 no C91 . C92 . H922 . 108.9 no H921 . C92 . H922 . 109.4 no C91 . C92 . H923 . 109.1 no H921 . C92 . H923 . 110.4 no H922 . C92 . H923 . 109.9 no O90 . C93 . C94 . 107.4(16) yes O90 . C93 . H932 . 109.7 no C94 . C93 . H932 . 111.8 no O90 . C93 . H931 . 108.7 no C94 . C93 . H931 . 108.3 no H932 . C93 . H931 . 110.8 no C93 . C94 . H942 . 109.8 no C93 . C94 . H941 . 109.4 no H942 . C94 . H941 . 109.5 no C93 . C94 . H943 . 108.9 no H942 . C94 . H943 . 109.5 no H941 . C94 . H943 . 109.7 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C34 . H341 . C36 . 134 0.93 2.49 3.204(12) yes C57 . H571 . O85 . 170 0.92 2.45 3.361(12) yes C53 . H531 . C61 . 169 0.93 2.55 3.468(12) yes #===END _chemical_name_common .