#------------------------------------------------------------------------------ #$Date: 2024-11-22 00:36:26 +0200 (Fri, 22 Nov 2024) $ #$Revision: 296048 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573246.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1573246 _journal_paper_doi 10.1039/D4CY01032A _chemical_formula_moiety 'C60 H50 F12 O9 P4 Ru2, C H2 Cl2' _chemical_formula_sum 'C61 H52 Cl2 F12 O9 P4 Ru2' _chemical_formula_weight 1553.94 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2023-09-20 deposited with the CCDC. 2024-11-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.739(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.9752(7) _cell_length_b 19.5957(8) _cell_length_c 16.0602(5) _cell_measurement_reflns_used 10047 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.1690 _cell_measurement_theta_min 3.2370 _cell_volume 6243.0(4) _computing_cell_refinement 'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)' _computing_molecular_graphics 'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material ; 'WinGX publication routines, Farrugia, L. J., J. Appl. Crystallogr., 1999, 32, 837-838 ; _computing_structure_refinement ; SHELXL-2019/2 (Sheldrick, 2019) Sheldrick GM (2008) Acta Crystallogr A64:112--122 and C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich ShelXle: a Qt graphical user interface for SHELXL J. Appl. Cryst., 44, (2011) 1281-1284. ; _computing_structure_solution ; SHELXT Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. ; _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 149.9(7) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0734 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'New Xcalibur, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0835 _diffrn_reflns_av_unetI/netI 0.0841 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 58880 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.373 _diffrn_reflns_theta_min 2.863 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.764 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.91027 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.653 _exptl_crystal_description block _exptl_crystal_F_000 3120 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: acetone, n-hexane' _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.190 _exptl_crystal_size_min 0.150 _refine_diff_density_max 1.183 _refine_diff_density_min -0.968 _refine_diff_density_rms 0.126 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 819 _refine_ls_number_reflns 12695 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.092 _refine_ls_R_factor_all 0.1003 _refine_ls_R_factor_gt 0.0643 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+36.4602P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1170 _refine_ls_wR_factor_ref 0.1287 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8984 _reflns_number_total 12695 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4cy01032a2.cif _cod_data_source_block e23uh8 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1573246 _shelx_shelxl_version_number 2019/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.856 _shelx_estimated_absorpt_t_max 0.894 _oxdiff_exptl_absorpt_empirical_full_min 0.823 _oxdiff_exptl_absorpt_empirical_full_max 1.173 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _shelx_res_file ; TITL shelxt_a.res in P2(1)/c e23uh8.res created by SHELXL-2019/3 at 09:25:17 on 30-Jun-2023 CELL 0.71073 19.9752 19.5957 16.0602 90.000 96.739 90.000 ZERR 4 0.0007 0.0008 0.0005 0.000 0.005 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O F P RU CL UNIT 244 208 36 48 16 8 8 OMIT -5 7 4 OMIT -5 9 2 OMIT 5 2 2 OMIT -5 9 4 OMIT 5 2 1 OMIT -10 2 6 OMIT 5 7 5 OMIT -5 4 6 OMIT 5 3 1 OMIT -10 5 2 OMIT 10 1 5 OMIT 5 10 3 OMIT -10 5 8 OMIT -5 2 6 OMIT -10 3 8 OMIT 5 11 5 OMIT -5 6 9 OMIT -5 11 4 OMIT 5 4 0 OMIT 5 2 0 OMIT -5 4 2 OMIT 5 5 1 OMIT -15 8 3 OMIT 5 8 0 OMIT 5 3 4 OMIT 10 4 3 OMIT -10 5 4 OMIT -10 7 5 OMIT -5 1 4 OMIT 5 14 0 OMIT -5 7 3 OMIT 10 1 1 OMIT 5 1 1 OMIT 5 2 9 ACTA FMAP 2 PLAN 5 BOND $H DFIX O1 H1C O1 H1D 0.87 0.02 CONF LIST 4 L.S. 10 TEMP -123.00 SIZE 0.21 0.19 0.15 WGHT 0.017600 36.460201 FVAR 0.85088 RU1 6 0.229774 0.556755 0.806872 11.00000 0.01405 0.01346 = 0.01170 0.00004 0.00121 -0.00001 RU2 6 0.299960 0.447675 0.640957 11.00000 0.01426 0.01328 = 0.01220 -0.00056 0.00111 0.00010 P1 5 0.275993 0.656154 0.852444 11.00000 0.01644 0.01554 = 0.01331 -0.00157 0.00114 -0.00151 P2 5 0.137284 0.595759 0.857064 11.00000 0.01513 0.01563 = 0.01501 -0.00005 0.00170 0.00192 P3 5 0.399727 0.394850 0.652934 11.00000 0.01328 0.01766 = 0.01525 0.00003 0.00329 0.00008 P4 5 0.273972 0.377323 0.531834 11.00000 0.01802 0.01419 = 0.01469 -0.00176 0.00161 -0.00065 O1 3 0.318235 0.513153 0.754190 11.00000 0.01482 0.01359 = 0.01311 0.00086 0.00292 -0.00095 H1C 2 0.342422 0.543213 0.731819 11.00000 0.03981 H1D 2 0.332530 0.493403 0.800807 11.00000 0.01896 O2 3 0.252301 0.380768 0.715184 11.00000 0.01760 0.01440 = 0.01892 0.00105 0.00222 0.00120 O3 3 0.188256 0.453263 0.783118 11.00000 0.01944 0.01070 = 0.02518 0.00276 0.00502 -0.00243 O4 3 0.205497 0.501793 0.603145 11.00000 0.01773 0.02438 = 0.01946 -0.00186 0.00108 0.00811 O5 3 0.190298 0.591422 0.688186 11.00000 0.02221 0.01630 = 0.01550 -0.00213 0.00174 0.00308 O6 3 0.260743 0.515858 0.925075 11.00000 0.01996 0.01784 = 0.01922 0.00333 -0.00011 0.00301 O7 3 0.349193 0.451927 0.895193 11.00000 0.02664 0.03811 = 0.01951 0.00401 0.00440 0.01022 O8 3 0.341041 0.523860 0.569507 11.00000 0.02020 0.01464 = 0.01821 0.00244 0.00127 -0.00599 O9 3 0.376373 0.600262 0.670732 11.00000 0.03804 0.02503 = 0.01721 -0.00528 0.00517 -0.01120 C1 1 0.222657 0.692684 0.928626 11.00000 0.02308 0.02285 = 0.01929 -0.00440 0.00248 -0.00404 AFIX 23 H1A 2 0.230438 0.668109 0.982756 11.00000 -1.20000 H1B 2 0.233505 0.741511 0.938635 11.00000 -1.20000 AFIX 0 C2 1 0.150019 0.684574 0.890513 11.00000 0.02292 0.01728 = 0.02224 -0.00511 0.01100 0.00039 AFIX 23 H2A 2 0.140369 0.715512 0.841852 11.00000 -1.20000 H2B 2 0.119226 0.696251 0.932389 11.00000 -1.20000 AFIX 0 C3 1 0.113280 0.549827 0.948078 11.00000 0.01253 0.02937 = 0.01709 0.00245 0.00137 0.00275 C4 1 0.119744 0.577977 1.027615 11.00000 0.03225 0.03613 = 0.02685 0.00257 0.00244 -0.00904 AFIX 43 H4 2 0.134981 0.623673 1.035854 11.00000 -1.20000 AFIX 0 C5 1 0.103989 0.539555 1.095695 11.00000 0.04633 0.05747 = 0.01751 0.00478 0.00326 -0.00492 AFIX 43 H5 2 0.109799 0.558806 1.150355 11.00000 -1.20000 AFIX 0 C6 1 0.080334 0.474640 1.084477 11.00000 0.03248 0.04666 = 0.03045 0.02161 0.00669 0.00976 AFIX 43 H6 2 0.068445 0.449231 1.130931 11.00000 -1.20000 AFIX 0 C7 1 0.073694 0.445986 1.006055 11.00000 0.02272 0.02663 = 0.05090 0.01065 0.01312 0.00157 AFIX 43 H7 2 0.057274 0.400659 0.998286 11.00000 -1.20000 AFIX 0 C8 1 0.090958 0.483142 0.937658 11.00000 0.02549 0.02095 = 0.03012 0.00457 0.00427 0.00221 AFIX 43 H8 2 0.087389 0.462627 0.883724 11.00000 -1.20000 AFIX 0 C9 1 0.059029 0.593549 0.785095 11.00000 0.02329 0.03014 = 0.01730 0.00302 0.00002 0.00672 C10 1 0.012557 0.646862 0.782843 11.00000 0.02299 0.02726 = 0.03150 0.00606 0.00802 0.00515 AFIX 43 H10 2 0.021684 0.685701 0.817733 11.00000 -1.20000 AFIX 0 C11 1 -0.047322 0.642735 0.729070 11.00000 0.01826 0.03814 = 0.04667 0.01560 -0.00278 0.00543 AFIX 43 H11 2 -0.079598 0.678393 0.728445 11.00000 -1.20000 AFIX 0 C12 1 -0.060024 0.587655 0.677081 11.00000 0.02240 0.05315 = 0.03299 0.01581 -0.00565 -0.00724 AFIX 43 H12 2 -0.100765 0.585351 0.640172 11.00000 -1.20000 AFIX 0 C13 1 -0.013642 0.535738 0.678488 11.00000 0.02526 0.04211 = 0.02968 -0.00241 -0.00385 -0.00796 AFIX 43 H13 2 -0.022680 0.497298 0.642897 11.00000 -1.20000 AFIX 0 C14 1 0.046581 0.539135 0.731814 11.00000 0.02148 0.03361 = 0.02559 -0.00752 -0.00236 -0.00054 AFIX 43 H14 2 0.079020 0.503736 0.731250 11.00000 -1.20000 AFIX 0 C15 1 0.281749 0.730609 0.783905 11.00000 0.02009 0.01487 = 0.01775 0.00018 0.00016 0.00095 C16 1 0.233227 0.739167 0.715423 11.00000 0.04850 0.02687 = 0.02860 0.00324 -0.00549 -0.00104 AFIX 43 H16 2 0.201258 0.704048 0.700578 11.00000 -1.20000 AFIX 0 C17 1 0.231206 0.798553 0.668720 11.00000 0.06776 0.02542 = 0.02828 0.00665 -0.00679 -0.00228 AFIX 43 H17 2 0.197831 0.803861 0.621925 11.00000 -1.20000 AFIX 0 C18 1 0.276605 0.849611 0.689088 11.00000 0.06881 0.01575 = 0.02931 0.00465 0.02212 0.00411 AFIX 43 H18 2 0.275122 0.890051 0.656299 11.00000 -1.20000 AFIX 0 C19 1 0.324782 0.842237 0.757662 11.00000 0.03931 0.01507 = 0.04902 -0.00290 0.01702 -0.00733 AFIX 43 H19 2 0.356272 0.877799 0.772426 11.00000 -1.20000 AFIX 0 C20 1 0.327063 0.783073 0.804684 11.00000 0.02304 0.02480 = 0.03433 -0.00018 0.00376 -0.00074 AFIX 43 H20 2 0.360149 0.778327 0.851884 11.00000 -1.20000 AFIX 0 C21 1 0.360281 0.649458 0.909985 11.00000 0.02080 0.01326 = 0.02184 -0.00324 -0.00718 -0.00262 C22 1 0.369257 0.638408 0.996397 11.00000 0.02988 0.04140 = 0.01856 0.00398 0.00117 -0.00319 AFIX 43 H22 2 0.331155 0.635294 1.026469 11.00000 -1.20000 AFIX 0 C23 1 0.433328 0.631987 1.038318 11.00000 0.03999 0.05697 = 0.02317 -0.00005 -0.00954 0.00470 AFIX 43 H23 2 0.438900 0.624560 1.097179 11.00000 -1.20000 AFIX 0 C24 1 0.488921 0.636170 0.996292 11.00000 0.02936 0.04596 = 0.03605 -0.00728 -0.01088 0.00589 AFIX 43 H24 2 0.532780 0.632351 1.025987 11.00000 -1.20000 AFIX 0 C25 1 0.480977 0.646069 0.909611 11.00000 0.01889 0.04857 = 0.03694 -0.00944 0.00327 0.00626 AFIX 43 H25 2 0.519315 0.649007 0.879939 11.00000 -1.20000 AFIX 0 C26 1 0.416547 0.651580 0.867183 11.00000 0.02195 0.02712 = 0.02080 -0.00669 0.00123 -0.00289 AFIX 43 H26 2 0.410960 0.656879 0.807976 11.00000 -1.20000 AFIX 0 C27 1 0.409363 0.358625 0.548673 11.00000 0.01925 0.02642 = 0.01681 0.00034 0.00635 0.00719 AFIX 23 H27A 2 0.415255 0.395533 0.508072 11.00000 -1.20000 H27B 2 0.449173 0.328220 0.552095 11.00000 -1.20000 AFIX 0 C28 1 0.345353 0.318634 0.521540 11.00000 0.02873 0.02610 = 0.01368 -0.00051 0.00313 0.00496 AFIX 23 H28A 2 0.342577 0.278078 0.557733 11.00000 -1.20000 H28B 2 0.344616 0.303209 0.462740 11.00000 -1.20000 AFIX 0 C29 1 0.199939 0.325057 0.541613 11.00000 0.02252 0.02040 = 0.00927 -0.00387 0.00056 -0.00338 C30 1 0.202739 0.254992 0.556770 11.00000 0.03354 0.02258 = 0.03140 0.00073 -0.00005 -0.00500 AFIX 43 H30 2 0.244811 0.231865 0.561441 11.00000 -1.20000 AFIX 0 C31 1 0.144058 0.219110 0.565018 11.00000 0.05679 0.03206 = 0.03799 0.00285 0.00529 -0.02017 AFIX 43 H31 2 0.145948 0.171381 0.575398 11.00000 -1.20000 AFIX 0 C32 1 0.083269 0.252451 0.558207 11.00000 0.03309 0.05027 = 0.04350 -0.00175 0.00667 -0.02335 AFIX 43 H32 2 0.043275 0.227463 0.563735 11.00000 -1.20000 AFIX 0 C33 1 0.079445 0.321534 0.543489 11.00000 0.02207 0.04777 = 0.05201 0.00225 0.00982 -0.01006 AFIX 43 H33 2 0.037041 0.344034 0.538764 11.00000 -1.20000 AFIX 0 C34 1 0.138288 0.358628 0.535484 11.00000 0.02794 0.02676 = 0.03725 0.00221 0.00328 -0.00821 AFIX 43 H34 2 0.136059 0.406460 0.525920 11.00000 -1.20000 AFIX 0 C35 1 0.253493 0.411414 0.424803 11.00000 0.01155 0.02017 = 0.01417 0.00052 0.00127 -0.00105 C36 1 0.248078 0.480898 0.409692 11.00000 0.02508 0.02166 = 0.02301 0.00137 0.00649 -0.00614 AFIX 43 H36 2 0.254621 0.512257 0.455028 11.00000 -1.20000 AFIX 0 C37 1 0.233145 0.504543 0.328585 11.00000 0.02955 0.03183 = 0.02218 0.00834 -0.00349 -0.00566 AFIX 43 H37 2 0.229379 0.552206 0.318278 11.00000 -1.20000 AFIX 0 C38 1 0.223680 0.459215 0.262486 11.00000 0.02128 0.04915 = 0.01365 0.00720 -0.00125 -0.00564 AFIX 43 H38 2 0.214322 0.475910 0.206802 11.00000 -1.20000 AFIX 0 C39 1 0.227727 0.389593 0.276764 11.00000 0.02374 0.04346 = 0.01738 -0.00202 0.00226 0.00196 AFIX 43 H39 2 0.220669 0.358376 0.231325 11.00000 -1.20000 AFIX 0 C40 1 0.242206 0.366076 0.358190 11.00000 0.02099 0.02796 = 0.02099 -0.00629 -0.00393 0.00058 AFIX 43 H40 2 0.244444 0.318360 0.368602 11.00000 -1.20000 AFIX 0 C41 1 0.420780 0.320531 0.719581 11.00000 0.01760 0.01423 = 0.01512 -0.00076 -0.00178 0.00482 C42 1 0.371690 0.276159 0.740251 11.00000 0.01583 0.02083 = 0.03397 0.00501 0.00327 -0.00008 AFIX 43 H42 2 0.325500 0.286302 0.723976 11.00000 -1.20000 AFIX 0 C43 1 0.389275 0.217028 0.784495 11.00000 0.03129 0.02272 = 0.04726 0.01022 0.01510 -0.00276 AFIX 43 H43 2 0.354932 0.186640 0.797504 11.00000 -1.20000 AFIX 0 C44 1 0.455508 0.201529 0.809911 11.00000 0.04231 0.02121 = 0.03283 0.00871 0.00186 0.00678 AFIX 43 H44 2 0.467023 0.160868 0.840495 11.00000 -1.20000 AFIX 0 C45 1 0.505195 0.245708 0.790518 11.00000 0.02445 0.03517 = 0.03228 -0.00092 -0.00732 0.00932 AFIX 43 H45 2 0.551175 0.235770 0.808478 11.00000 -1.20000 AFIX 0 C46 1 0.488273 0.304473 0.744975 11.00000 0.02400 0.02463 = 0.02931 0.00005 0.00554 -0.00028 AFIX 43 H46 2 0.522833 0.334135 0.730864 11.00000 -1.20000 AFIX 0 C47 1 0.471898 0.449861 0.680697 11.00000 0.01745 0.01575 = 0.02691 0.00460 -0.00298 0.00670 C48 1 0.515036 0.468640 0.624833 11.00000 0.02212 0.03273 = 0.03401 0.00616 -0.00461 0.00098 AFIX 43 H48 2 0.506392 0.454408 0.568042 11.00000 -1.20000 AFIX 0 C49 1 0.572330 0.508956 0.650477 11.00000 0.02664 0.03507 = 0.06658 0.02859 0.00103 -0.00999 AFIX 43 H49 2 0.601985 0.522267 0.611290 11.00000 -1.20000 AFIX 0 C50 1 0.584602 0.528730 0.733294 11.00000 0.02712 0.02768 = 0.07434 0.01133 -0.01606 -0.01154 AFIX 43 H50 2 0.623223 0.555477 0.751515 11.00000 -1.20000 AFIX 0 C51 1 0.541119 0.509866 0.789632 11.00000 0.02695 0.02820 = 0.04948 -0.00978 -0.00762 0.00326 AFIX 43 H51 2 0.549625 0.523784 0.846553 11.00000 -1.20000 AFIX 0 C52 1 0.485590 0.471030 0.763621 11.00000 0.02075 0.02921 = 0.02927 -0.00514 -0.00189 -0.00066 AFIX 43 H52 2 0.455848 0.458301 0.802963 11.00000 -1.20000 AFIX 0 C53 1 0.210590 0.397328 0.764151 11.00000 0.01266 0.01947 = 0.01502 0.00167 0.00290 0.00021 C55 1 0.183098 0.557975 0.621351 11.00000 0.01600 0.02076 = 0.01615 -0.00185 0.00019 0.00306 C56 1 0.140651 0.594803 0.548996 11.00000 0.03899 0.03583 = 0.02107 -0.00331 -0.00556 0.01393 C57 1 0.307013 0.472786 0.939475 11.00000 0.01496 0.02260 = 0.01710 0.00367 -0.00104 -0.00528 C58 1 0.307647 0.440803 1.027848 11.00000 0.02106 0.03304 = 0.02321 0.00612 0.00190 0.00431 C59 1 0.363351 0.580192 0.597962 11.00000 0.01392 0.02110 = 0.02259 -0.00179 0.00165 -0.00015 C60 1 0.375014 0.633267 0.530418 11.00000 0.04545 0.01954 = 0.02358 0.00029 -0.00002 -0.01686 C54 1 0.186049 0.335113 0.810799 11.00000 0.03922 0.01686 = 0.04209 -0.00107 0.02125 0.00059 F1 4 0.177513 0.280131 0.763863 11.00000 0.09738 0.02441 = 0.04121 -0.00862 0.02914 -0.02638 F2 4 0.233449 0.316933 0.873268 11.00000 0.11361 0.06681 = 0.05738 0.03893 -0.01145 -0.02151 F3 4 0.133576 0.345815 0.845338 11.00000 0.10445 0.02707 = 0.17250 0.01821 0.10847 -0.00212 F4 4 0.099950 0.552659 0.503190 11.00000 0.06619 0.04993 = 0.05557 -0.00745 -0.04234 0.00898 F5 4 0.180526 0.622786 0.497145 11.00000 0.07582 0.07100 = 0.04303 0.03433 0.01202 0.01694 F6 4 0.102860 0.644906 0.573158 11.00000 0.06950 0.05890 = 0.03644 -0.00216 -0.00929 0.04779 F7 4 0.355706 0.396174 1.046361 11.00000 0.05907 0.07732 = 0.04051 0.03107 0.01616 0.04599 F8 4 0.249718 0.410769 1.037143 11.00000 0.03440 0.06772 = 0.03924 0.02680 -0.00256 -0.01716 F9 4 0.316027 0.489311 1.086904 11.00000 0.08105 0.04994 = 0.01785 -0.00065 -0.00396 -0.00973 F10 4 0.352741 0.613081 0.453713 11.00000 0.13254 0.04789 = 0.02323 0.01332 -0.01341 -0.04910 F11 4 0.439336 0.646212 0.529624 11.00000 0.05748 0.09369 = 0.05328 0.01919 0.01500 -0.04117 F12 4 0.346415 0.691418 0.544163 11.00000 0.12643 0.03094 = 0.06701 0.02328 0.02941 0.01815 C61 1 0.983818 0.343132 0.766886 11.00000 0.07330 0.08035 = 0.11442 0.00329 -0.01626 -0.00167 AFIX 23 H61A 2 0.998823 0.388347 0.789393 11.00000 -1.20000 H61B 2 1.021697 0.322306 0.741347 11.00000 -1.20000 AFIX 0 CL1 7 0.963669 0.290976 0.850054 11.00000 0.13854 0.09183 = 0.07833 -0.00662 0.00912 0.04148 CL2 7 0.916759 0.353803 0.691137 11.00000 0.11850 0.07250 = 0.09566 -0.00205 -0.01934 -0.02201 HKLF 4 REM shelxt_a.res in P2(1)/c REM wR2 = 0.1287, GooF = S = 1.092, Restrained GooF = 1.092 for all data REM R1 = 0.0643 for 8984 Fo > 4sig(Fo) and 0.1003 for all 12695 data REM 819 parameters refined using 2 restraints END WGHT 0.0176 36.4603 REM Highest difference peak 1.183, deepest hole -0.968, 1-sigma level 0.126 Q1 1 0.1044 0.3478 0.7695 11.00000 0.05 1.18 Q2 1 0.1858 0.3390 0.8735 11.00000 0.05 0.98 Q3 1 0.0348 0.5597 0.8012 11.00000 0.05 0.90 Q4 1 0.4231 0.5636 0.8013 11.00000 0.05 0.85 Q5 1 0.1114 0.4527 0.6398 11.00000 0.05 0.79 ; _shelx_res_checksum 23183 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.22977(2) 0.55676(2) 0.80687(3) 0.01310(11) Uani 1 1 d . . . . . Ru2 Ru 0.29996(2) 0.44768(2) 0.64096(3) 0.01328(11) Uani 1 1 d . . . . . P1 P 0.27599(7) 0.65615(8) 0.85244(9) 0.0151(3) Uani 1 1 d . . . . . P2 P 0.13728(7) 0.59576(8) 0.85706(9) 0.0153(3) Uani 1 1 d . . . . . P3 P 0.39973(7) 0.39485(8) 0.65293(9) 0.0153(3) Uani 1 1 d . . . . . P4 P 0.27397(7) 0.37732(8) 0.53183(9) 0.0157(3) Uani 1 1 d . . . . . O1 O 0.31824(19) 0.5132(2) 0.7542(2) 0.0137(8) Uani 1 1 d D . . . . H1C H 0.342(3) 0.543(3) 0.732(4) 0.04(2) Uiso 1 1 d D . . . . H1D H 0.333(3) 0.493(3) 0.801(2) 0.019(17) Uiso 1 1 d D . . . . O2 O 0.25230(19) 0.3808(2) 0.7152(2) 0.0170(9) Uani 1 1 d . . . . . O3 O 0.18826(19) 0.4533(2) 0.7831(2) 0.0183(9) Uani 1 1 d . . . . . O4 O 0.20550(19) 0.5018(2) 0.6031(2) 0.0206(9) Uani 1 1 d . . . . . O5 O 0.19030(19) 0.5914(2) 0.6882(2) 0.0180(9) Uani 1 1 d . . . . . O6 O 0.26074(19) 0.5159(2) 0.9251(2) 0.0192(9) Uani 1 1 d . . . . . O7 O 0.3492(2) 0.4519(2) 0.8952(2) 0.0280(10) Uani 1 1 d . . . . . O8 O 0.34104(19) 0.5239(2) 0.5695(2) 0.0178(9) Uani 1 1 d . . . . . O9 O 0.3764(2) 0.6003(2) 0.6707(2) 0.0266(10) Uani 1 1 d . . . . . C1 C 0.2227(3) 0.6927(3) 0.9286(4) 0.0217(14) Uani 1 1 d . . . . . H1A H 0.230438 0.668109 0.982756 0.026 Uiso 1 1 calc R U . . . H1B H 0.233505 0.741511 0.938635 0.026 Uiso 1 1 calc R U . . . C2 C 0.1500(3) 0.6846(3) 0.8905(4) 0.0202(13) Uani 1 1 d . . . . . H2A H 0.140369 0.715512 0.841852 0.024 Uiso 1 1 calc R U . . . H2B H 0.119226 0.696251 0.932389 0.024 Uiso 1 1 calc R U . . . C3 C 0.1133(3) 0.5498(3) 0.9481(3) 0.0197(13) Uani 1 1 d . . . . . C4 C 0.1197(3) 0.5780(4) 1.0276(4) 0.0318(16) Uani 1 1 d . . . . . H4 H 0.134981 0.623673 1.035854 0.038 Uiso 1 1 calc R U . . . C5 C 0.1040(4) 0.5396(4) 1.0957(4) 0.0405(19) Uani 1 1 d . . . . . H5 H 0.109799 0.558806 1.150355 0.049 Uiso 1 1 calc R U . . . C6 C 0.0803(3) 0.4746(4) 1.0845(4) 0.0363(18) Uani 1 1 d . . . . . H6 H 0.068445 0.449231 1.130931 0.044 Uiso 1 1 calc R U . . . C7 C 0.0737(3) 0.4460(4) 1.0061(4) 0.0327(16) Uani 1 1 d . . . . . H7 H 0.057274 0.400659 0.998286 0.039 Uiso 1 1 calc R U . . . C8 C 0.0910(3) 0.4831(3) 0.9377(4) 0.0254(14) Uani 1 1 d . . . . . H8 H 0.087389 0.462627 0.883724 0.031 Uiso 1 1 calc R U . . . C9 C 0.0590(3) 0.5935(3) 0.7851(4) 0.0238(14) Uani 1 1 d . . . . . C10 C 0.0126(3) 0.6469(3) 0.7828(4) 0.0269(15) Uani 1 1 d . . . . . H10 H 0.021684 0.685701 0.817733 0.032 Uiso 1 1 calc R U . . . C11 C -0.0473(3) 0.6427(4) 0.7291(4) 0.0349(18) Uani 1 1 d . . . . . H11 H -0.079598 0.678393 0.728445 0.042 Uiso 1 1 calc R U . . . C12 C -0.0600(3) 0.5877(4) 0.6771(4) 0.0369(18) Uani 1 1 d . . . . . H12 H -0.100765 0.585351 0.640172 0.044 Uiso 1 1 calc R U . . . C13 C -0.0136(3) 0.5357(4) 0.6785(4) 0.0329(17) Uani 1 1 d . . . . . H13 H -0.022680 0.497298 0.642897 0.039 Uiso 1 1 calc R U . . . C14 C 0.0466(3) 0.5391(3) 0.7318(4) 0.0273(15) Uani 1 1 d . . . . . H14 H 0.079020 0.503736 0.731250 0.033 Uiso 1 1 calc R U . . . C15 C 0.2817(3) 0.7306(3) 0.7839(3) 0.0177(13) Uani 1 1 d . . . . . C16 C 0.2332(4) 0.7392(4) 0.7154(4) 0.0355(17) Uani 1 1 d . . . . . H16 H 0.201258 0.704048 0.700578 0.043 Uiso 1 1 calc R U . . . C17 C 0.2312(4) 0.7986(4) 0.6687(4) 0.041(2) Uani 1 1 d . . . . . H17 H 0.197831 0.803861 0.621925 0.050 Uiso 1 1 calc R U . . . C18 C 0.2766(4) 0.8496(3) 0.6891(4) 0.0367(18) Uani 1 1 d . . . . . H18 H 0.275122 0.890051 0.656299 0.044 Uiso 1 1 calc R U . . . C19 C 0.3248(4) 0.8422(3) 0.7577(5) 0.0335(17) Uani 1 1 d . . . . . H19 H 0.356272 0.877799 0.772426 0.040 Uiso 1 1 calc R U . . . C20 C 0.3271(3) 0.7831(3) 0.8047(4) 0.0274(15) Uani 1 1 d . . . . . H20 H 0.360149 0.778327 0.851884 0.033 Uiso 1 1 calc R U . . . C21 C 0.3603(3) 0.6495(3) 0.9100(4) 0.0194(13) Uani 1 1 d . . . . . C22 C 0.3693(3) 0.6384(4) 0.9964(4) 0.0301(16) Uani 1 1 d . . . . . H22 H 0.331155 0.635294 1.026469 0.036 Uiso 1 1 calc R U . . . C23 C 0.4333(4) 0.6320(4) 1.0383(4) 0.0411(19) Uani 1 1 d . . . . . H23 H 0.438900 0.624560 1.097179 0.049 Uiso 1 1 calc R U . . . C24 C 0.4889(4) 0.6362(4) 0.9963(4) 0.0383(18) Uani 1 1 d . . . . . H24 H 0.532780 0.632351 1.025987 0.046 Uiso 1 1 calc R U . . . C25 C 0.4810(3) 0.6461(4) 0.9096(4) 0.0348(17) Uani 1 1 d . . . . . H25 H 0.519315 0.649007 0.879939 0.042 Uiso 1 1 calc R U . . . C26 C 0.4165(3) 0.6516(3) 0.8672(4) 0.0234(14) Uani 1 1 d . . . . . H26 H 0.410960 0.656879 0.807976 0.028 Uiso 1 1 calc R U . . . C27 C 0.4094(3) 0.3586(3) 0.5487(3) 0.0205(13) Uani 1 1 d . . . . . H27A H 0.415255 0.395533 0.508072 0.025 Uiso 1 1 calc R U . . . H27B H 0.449173 0.328220 0.552095 0.025 Uiso 1 1 calc R U . . . C28 C 0.3454(3) 0.3186(3) 0.5215(4) 0.0228(14) Uani 1 1 d . . . . . H28A H 0.342577 0.278078 0.557733 0.027 Uiso 1 1 calc R U . . . H28B H 0.344616 0.303209 0.462740 0.027 Uiso 1 1 calc R U . . . C29 C 0.1999(3) 0.3251(3) 0.5416(3) 0.0175(13) Uani 1 1 d . . . . . C30 C 0.2027(3) 0.2550(3) 0.5568(4) 0.0295(16) Uani 1 1 d . . . . . H30 H 0.244811 0.231865 0.561441 0.035 Uiso 1 1 calc R U . . . C31 C 0.1441(4) 0.2191(4) 0.5650(4) 0.042(2) Uani 1 1 d . . . . . H31 H 0.145948 0.171381 0.575398 0.051 Uiso 1 1 calc R U . . . C32 C 0.0833(4) 0.2525(4) 0.5582(5) 0.042(2) Uani 1 1 d . . . . . H32 H 0.043275 0.227463 0.563735 0.051 Uiso 1 1 calc R U . . . C33 C 0.0794(3) 0.3215(4) 0.5435(5) 0.0402(19) Uani 1 1 d . . . . . H33 H 0.037041 0.344034 0.538764 0.048 Uiso 1 1 calc R U . . . C34 C 0.1383(3) 0.3586(4) 0.5355(4) 0.0307(16) Uani 1 1 d . . . . . H34 H 0.136059 0.406460 0.525920 0.037 Uiso 1 1 calc R U . . . C35 C 0.2535(3) 0.4114(3) 0.4248(3) 0.0153(12) Uani 1 1 d . . . . . C36 C 0.2481(3) 0.4809(3) 0.4097(4) 0.0230(14) Uani 1 1 d . . . . . H36 H 0.254621 0.512257 0.455028 0.028 Uiso 1 1 calc R U . . . C37 C 0.2331(3) 0.5045(4) 0.3286(4) 0.0284(16) Uani 1 1 d . . . . . H37 H 0.229379 0.552206 0.318278 0.034 Uiso 1 1 calc R U . . . C38 C 0.2237(3) 0.4592(4) 0.2625(4) 0.0283(16) Uani 1 1 d . . . . . H38 H 0.214322 0.475910 0.206802 0.034 Uiso 1 1 calc R U . . . C39 C 0.2277(3) 0.3896(4) 0.2768(4) 0.0282(16) Uani 1 1 d . . . . . H39 H 0.220669 0.358376 0.231325 0.034 Uiso 1 1 calc R U . . . C40 C 0.2422(3) 0.3661(3) 0.3582(4) 0.0238(14) Uani 1 1 d . . . . . H40 H 0.244444 0.318360 0.368602 0.029 Uiso 1 1 calc R U . . . C41 C 0.4208(3) 0.3205(3) 0.7196(3) 0.0159(12) Uani 1 1 d . . . . . C42 C 0.3717(3) 0.2762(3) 0.7403(4) 0.0235(14) Uani 1 1 d . . . . . H42 H 0.325500 0.286302 0.723976 0.028 Uiso 1 1 calc R U . . . C43 C 0.3893(3) 0.2170(3) 0.7845(4) 0.0329(17) Uani 1 1 d . . . . . H43 H 0.354932 0.186640 0.797504 0.040 Uiso 1 1 calc R U . . . C44 C 0.4555(4) 0.2015(3) 0.8099(4) 0.0323(16) Uani 1 1 d . . . . . H44 H 0.467023 0.160868 0.840495 0.039 Uiso 1 1 calc R U . . . C45 C 0.5052(3) 0.2457(4) 0.7905(4) 0.0315(16) Uani 1 1 d . . . . . H45 H 0.551175 0.235770 0.808478 0.038 Uiso 1 1 calc R U . . . C46 C 0.4883(3) 0.3045(3) 0.7450(4) 0.0258(15) Uani 1 1 d . . . . . H46 H 0.522833 0.334135 0.730864 0.031 Uiso 1 1 calc R U . . . C47 C 0.4719(3) 0.4499(3) 0.6807(4) 0.0205(13) Uani 1 1 d . . . . . C48 C 0.5150(3) 0.4686(3) 0.6248(4) 0.0302(16) Uani 1 1 d . . . . . H48 H 0.506392 0.454408 0.568042 0.036 Uiso 1 1 calc R U . . . C49 C 0.5723(4) 0.5090(4) 0.6505(5) 0.043(2) Uani 1 1 d . . . . . H49 H 0.601985 0.522267 0.611290 0.052 Uiso 1 1 calc R U . . . C50 C 0.5846(4) 0.5287(4) 0.7333(5) 0.045(2) Uani 1 1 d . . . . . H50 H 0.623223 0.555477 0.751515 0.054 Uiso 1 1 calc R U . . . C51 C 0.5411(3) 0.5099(4) 0.7896(5) 0.0358(18) Uani 1 1 d . . . . . H51 H 0.549625 0.523784 0.846553 0.043 Uiso 1 1 calc R U . . . C52 C 0.4856(3) 0.4710(3) 0.7636(4) 0.0268(15) Uani 1 1 d . . . . . H52 H 0.455848 0.458301 0.802963 0.032 Uiso 1 1 calc R U . . . C53 C 0.2106(3) 0.3973(3) 0.7642(3) 0.0156(12) Uani 1 1 d . . . . . C55 C 0.1831(3) 0.5580(3) 0.6214(3) 0.0178(12) Uani 1 1 d . . . . . C56 C 0.1407(4) 0.5948(4) 0.5490(4) 0.0327(17) Uani 1 1 d . . . . . C57 C 0.3070(3) 0.4728(3) 0.9395(3) 0.0185(13) Uani 1 1 d . . . . . C58 C 0.3076(3) 0.4408(4) 1.0278(4) 0.0258(14) Uani 1 1 d . . . . . C59 C 0.3634(3) 0.5802(3) 0.5980(4) 0.0192(13) Uani 1 1 d . . . . . C60 C 0.3750(4) 0.6333(3) 0.5304(4) 0.0298(16) Uani 1 1 d . . . . . C54 C 0.1860(4) 0.3351(3) 0.8108(4) 0.0314(16) Uani 1 1 d . . . . . F1 F 0.1775(3) 0.2801(2) 0.7639(3) 0.0527(13) Uani 1 1 d . . . . . F2 F 0.2334(3) 0.3169(3) 0.8733(3) 0.0810(18) Uani 1 1 d . . . . . F3 F 0.1336(3) 0.3458(2) 0.8453(4) 0.094(2) Uani 1 1 d . . . . . F4 F 0.0999(2) 0.5527(2) 0.5032(3) 0.0612(14) Uani 1 1 d . . . . . F5 F 0.1805(3) 0.6228(3) 0.4971(3) 0.0629(14) Uani 1 1 d . . . . . F6 F 0.1029(2) 0.6449(2) 0.5732(3) 0.0562(14) Uani 1 1 d . . . . . F7 F 0.3557(2) 0.3962(3) 1.0464(3) 0.0581(14) Uani 1 1 d . . . . . F8 F 0.2497(2) 0.4108(2) 1.0371(2) 0.0477(12) Uani 1 1 d . . . . . F9 F 0.3160(2) 0.4893(2) 1.0869(2) 0.0504(12) Uani 1 1 d . . . . . F10 F 0.3527(3) 0.6131(2) 0.4537(2) 0.0697(17) Uani 1 1 d . . . . . F11 F 0.4393(2) 0.6462(3) 0.5296(3) 0.0675(16) Uani 1 1 d . . . . . F12 F 0.3464(3) 0.6914(2) 0.5442(3) 0.0734(16) Uani 1 1 d . . . . . C61 C 0.9838(5) 0.3431(6) 0.7669(7) 0.092(4) Uani 1 1 d . . . . . H61A H 0.998823 0.388347 0.789393 0.110 Uiso 1 1 calc R U . . . H61B H 1.021697 0.322306 0.741347 0.110 Uiso 1 1 calc R U . . . Cl1 Cl 0.96367(18) 0.29098(17) 0.85005(19) 0.1032(11) Uani 1 1 d . . . . . Cl2 Cl 0.91676(17) 0.35380(16) 0.6911(2) 0.0981(10) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0141(2) 0.0135(2) 0.0117(2) 0.00004(19) 0.00121(17) 0.0000(2) Ru2 0.0143(2) 0.0133(2) 0.0122(2) -0.00056(19) 0.00111(17) 0.0001(2) P1 0.0164(8) 0.0155(8) 0.0133(7) -0.0016(6) 0.0011(6) -0.0015(6) P2 0.0151(7) 0.0156(8) 0.0150(7) -0.0001(6) 0.0017(6) 0.0019(6) P3 0.0133(7) 0.0177(8) 0.0152(7) 0.0000(6) 0.0033(6) 0.0001(6) P4 0.0180(8) 0.0142(8) 0.0147(7) -0.0018(6) 0.0016(6) -0.0007(6) O1 0.015(2) 0.014(2) 0.013(2) 0.0009(17) 0.0029(17) -0.0009(17) O2 0.018(2) 0.014(2) 0.019(2) 0.0011(17) 0.0022(16) 0.0012(17) O3 0.019(2) 0.011(2) 0.025(2) 0.0028(18) 0.0050(17) -0.0024(18) O4 0.018(2) 0.024(2) 0.019(2) -0.0019(18) 0.0011(17) 0.0081(19) O5 0.022(2) 0.016(2) 0.015(2) -0.0021(17) 0.0017(17) 0.0031(18) O6 0.020(2) 0.018(2) 0.019(2) 0.0033(17) -0.0001(17) 0.0030(18) O7 0.027(2) 0.038(3) 0.020(2) 0.004(2) 0.0044(18) 0.010(2) O8 0.020(2) 0.015(2) 0.018(2) 0.0024(17) 0.0013(17) -0.0060(18) O9 0.038(3) 0.025(3) 0.017(2) -0.0053(19) 0.0052(19) -0.011(2) C1 0.023(3) 0.023(4) 0.019(3) -0.004(3) 0.002(3) -0.004(3) C2 0.023(3) 0.017(3) 0.022(3) -0.005(3) 0.011(3) 0.000(3) C3 0.013(3) 0.029(4) 0.017(3) 0.002(3) 0.001(2) 0.003(3) C4 0.032(4) 0.036(4) 0.027(4) 0.003(3) 0.002(3) -0.009(3) C5 0.046(5) 0.057(6) 0.018(3) 0.005(3) 0.003(3) -0.005(4) C6 0.032(4) 0.047(5) 0.030(4) 0.022(4) 0.007(3) 0.010(4) C7 0.023(3) 0.027(4) 0.051(4) 0.011(4) 0.013(3) 0.002(3) C8 0.025(3) 0.021(4) 0.030(4) 0.005(3) 0.004(3) 0.002(3) C9 0.023(3) 0.030(4) 0.017(3) 0.003(3) 0.000(3) 0.007(3) C10 0.023(3) 0.027(4) 0.031(4) 0.006(3) 0.008(3) 0.005(3) C11 0.018(3) 0.038(5) 0.047(4) 0.016(4) -0.003(3) 0.005(3) C12 0.022(4) 0.053(5) 0.033(4) 0.016(4) -0.006(3) -0.007(4) C13 0.025(4) 0.042(5) 0.030(4) -0.002(3) -0.004(3) -0.008(3) C14 0.021(3) 0.034(4) 0.026(3) -0.008(3) -0.002(3) -0.001(3) C15 0.020(3) 0.015(3) 0.018(3) 0.000(2) 0.000(2) 0.001(2) C16 0.049(5) 0.027(4) 0.029(4) 0.003(3) -0.005(3) -0.001(3) C17 0.068(5) 0.025(4) 0.028(4) 0.007(3) -0.007(4) -0.002(4) C18 0.069(5) 0.016(4) 0.029(4) 0.005(3) 0.022(4) 0.004(4) C19 0.039(4) 0.015(4) 0.049(4) -0.003(3) 0.017(4) -0.007(3) C20 0.023(3) 0.025(4) 0.034(4) 0.000(3) 0.004(3) -0.001(3) C21 0.021(3) 0.013(3) 0.022(3) -0.003(2) -0.007(3) -0.003(3) C22 0.030(4) 0.041(4) 0.019(3) 0.004(3) 0.001(3) -0.003(3) C23 0.040(4) 0.057(5) 0.023(4) 0.000(4) -0.010(3) 0.005(4) C24 0.029(4) 0.046(5) 0.036(4) -0.007(4) -0.011(3) 0.006(4) C25 0.019(3) 0.049(5) 0.037(4) -0.009(3) 0.003(3) 0.006(3) C26 0.022(3) 0.027(4) 0.021(3) -0.007(3) 0.001(3) -0.003(3) C27 0.019(3) 0.026(4) 0.017(3) 0.000(3) 0.006(2) 0.007(3) C28 0.029(3) 0.026(4) 0.014(3) -0.001(3) 0.003(3) 0.005(3) C29 0.023(3) 0.020(3) 0.009(3) -0.004(2) 0.001(2) -0.003(3) C30 0.034(4) 0.023(4) 0.031(4) 0.001(3) 0.000(3) -0.005(3) C31 0.057(5) 0.032(5) 0.038(4) 0.003(3) 0.005(4) -0.020(4) C32 0.033(4) 0.050(5) 0.044(4) -0.002(4) 0.007(3) -0.023(4) C33 0.022(4) 0.048(5) 0.052(5) 0.002(4) 0.010(3) -0.010(3) C34 0.028(4) 0.027(4) 0.037(4) 0.002(3) 0.003(3) -0.008(3) C35 0.012(3) 0.020(3) 0.014(3) 0.001(2) 0.001(2) -0.001(2) C36 0.025(3) 0.022(4) 0.023(3) 0.001(3) 0.006(3) -0.006(3) C37 0.030(4) 0.032(4) 0.022(3) 0.008(3) -0.003(3) -0.006(3) C38 0.021(3) 0.049(5) 0.014(3) 0.007(3) -0.001(2) -0.006(3) C39 0.024(3) 0.043(5) 0.017(3) -0.002(3) 0.002(3) 0.002(3) C40 0.021(3) 0.028(4) 0.021(3) -0.006(3) -0.004(3) 0.001(3) C41 0.018(3) 0.014(3) 0.015(3) -0.001(2) -0.002(2) 0.005(2) C42 0.016(3) 0.021(4) 0.034(4) 0.005(3) 0.003(3) 0.000(3) C43 0.031(4) 0.023(4) 0.047(4) 0.010(3) 0.015(3) -0.003(3) C44 0.042(4) 0.021(4) 0.033(4) 0.009(3) 0.002(3) 0.007(3) C45 0.024(4) 0.035(4) 0.032(4) -0.001(3) -0.007(3) 0.009(3) C46 0.024(4) 0.025(4) 0.029(3) 0.000(3) 0.006(3) 0.000(3) C47 0.017(3) 0.016(3) 0.027(3) 0.005(3) -0.003(2) 0.007(3) C48 0.022(3) 0.033(4) 0.034(4) 0.006(3) -0.005(3) 0.001(3) C49 0.027(4) 0.035(5) 0.067(6) 0.029(4) 0.001(4) -0.010(3) C50 0.027(4) 0.028(4) 0.074(6) 0.011(4) -0.016(4) -0.012(3) C51 0.027(4) 0.028(4) 0.049(5) -0.010(3) -0.008(3) 0.003(3) C52 0.021(3) 0.029(4) 0.029(4) -0.005(3) -0.002(3) -0.001(3) C53 0.013(3) 0.019(3) 0.015(3) 0.002(2) 0.003(2) 0.000(2) C55 0.016(3) 0.021(3) 0.016(3) -0.002(3) 0.000(2) 0.003(3) C56 0.039(4) 0.036(4) 0.021(3) -0.003(3) -0.006(3) 0.014(4) C57 0.015(3) 0.023(3) 0.017(3) 0.004(3) -0.001(2) -0.005(3) C58 0.021(3) 0.033(4) 0.023(3) 0.006(3) 0.002(3) 0.004(3) C59 0.014(3) 0.021(3) 0.023(3) -0.002(3) 0.002(2) 0.000(3) C60 0.045(4) 0.020(4) 0.024(3) 0.000(3) 0.000(3) -0.017(3) C54 0.039(4) 0.017(4) 0.042(4) -0.001(3) 0.021(3) 0.001(3) F1 0.097(4) 0.024(2) 0.041(2) -0.009(2) 0.029(2) -0.026(2) F2 0.114(5) 0.067(4) 0.057(3) 0.039(3) -0.011(3) -0.022(3) F3 0.104(5) 0.027(3) 0.172(6) 0.018(3) 0.108(4) -0.002(3) F4 0.066(3) 0.050(3) 0.056(3) -0.007(2) -0.042(2) 0.009(3) F5 0.076(3) 0.071(4) 0.043(3) 0.034(3) 0.012(2) 0.017(3) F6 0.070(3) 0.059(3) 0.036(2) -0.002(2) -0.009(2) 0.048(3) F7 0.059(3) 0.077(4) 0.041(3) 0.031(2) 0.016(2) 0.046(3) F8 0.034(2) 0.068(3) 0.039(2) 0.027(2) -0.0026(19) -0.017(2) F9 0.081(3) 0.050(3) 0.018(2) -0.0007(19) -0.004(2) -0.010(3) F10 0.133(5) 0.048(3) 0.023(2) 0.013(2) -0.013(3) -0.049(3) F11 0.057(3) 0.094(4) 0.053(3) 0.019(3) 0.015(2) -0.041(3) F12 0.126(5) 0.031(3) 0.067(3) 0.023(2) 0.029(3) 0.018(3) C61 0.073(8) 0.080(8) 0.114(10) 0.003(7) -0.016(7) -0.002(6) Cl1 0.139(3) 0.092(2) 0.078(2) -0.0066(18) 0.0091(19) 0.041(2) Cl2 0.119(3) 0.072(2) 0.096(2) -0.0020(17) -0.0193(19) -0.0220(18) 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' 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' Ru Ru -1.2594 0.8363 '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' 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 O6 Ru1 O5 174.27(16) . . ? O6 Ru1 O3 82.51(15) . . ? O5 Ru1 O3 92.70(15) . . ? O6 Ru1 O1 91.99(15) . . ? O5 Ru1 O1 90.55(15) . . ? O3 Ru1 O1 83.12(14) . . ? O6 Ru1 P2 88.43(12) . . ? O5 Ru1 P2 88.76(11) . . ? O3 Ru1 P2 93.83(11) . . ? O1 Ru1 P2 176.83(11) . . ? O6 Ru1 P1 88.28(12) . . ? O5 Ru1 P1 96.45(12) . . ? O3 Ru1 P1 170.73(11) . . ? O1 Ru1 P1 98.24(11) . . ? P2 Ru1 P1 84.91(6) . . ? O2 Ru2 O8 173.71(16) . . ? O2 Ru2 O4 91.54(15) . . ? O8 Ru2 O4 83.32(15) . . ? O2 Ru2 O1 86.39(15) . . ? O8 Ru2 O1 89.97(15) . . ? O4 Ru2 O1 90.05(15) . . ? O2 Ru2 P3 97.03(11) . . ? O8 Ru2 P3 88.55(11) . . ? O4 Ru2 P3 168.62(11) . . ? O1 Ru2 P3 97.93(11) . . ? O2 Ru2 P4 88.90(11) . . ? O8 Ru2 P4 94.54(11) . . ? O4 Ru2 P4 88.17(11) . . ? O1 Ru2 P4 174.92(11) . . ? P3 Ru2 P4 84.54(6) . . ? C21 P1 C15 103.9(3) . . ? C21 P1 C1 105.1(3) . . ? C15 P1 C1 99.8(3) . . ? C21 P1 Ru1 115.0(2) . . ? C15 P1 Ru1 123.11(19) . . ? C1 P1 Ru1 107.7(2) . . ? C3 P2 C2 105.9(3) . . ? C3 P2 C9 102.0(3) . . ? C2 P2 C9 106.6(3) . . ? C3 P2 Ru1 115.2(2) . . ? C2 P2 Ru1 109.8(2) . . ? C9 P2 Ru1 116.4(2) . . ? C47 P3 C41 102.0(3) . . ? C47 P3 C27 106.7(3) . . ? C41 P3 C27 100.6(3) . . ? C47 P3 Ru2 114.9(2) . . ? C41 P3 Ru2 124.16(19) . . ? C27 P3 Ru2 106.65(19) . . ? C29 P4 C35 101.0(2) . . ? C29 P4 C28 107.4(3) . . ? C35 P4 C28 103.3(3) . . ? C29 P4 Ru2 113.22(18) . . ? C35 P4 Ru2 120.8(2) . . ? C28 P4 Ru2 109.94(19) . . ? Ru1 O1 Ru2 118.24(17) . . ? Ru1 O1 H1C 114(5) . . ? Ru2 O1 H1C 96(5) . . ? Ru1 O1 H1D 92(4) . . ? Ru2 O1 H1D 117(4) . . ? H1C O1 H1D 121(6) . . ? C53 O2 Ru2 125.4(4) . . ? C53 O3 Ru1 136.0(4) . . ? C55 O4 Ru2 133.7(4) . . ? C55 O5 Ru1 127.3(4) . . ? C57 O6 Ru1 124.1(4) . . ? C59 O8 Ru2 124.7(4) . . ? C2 C1 P1 106.8(4) . . ? C2 C1 H1A 110.4 . . ? P1 C1 H1A 110.4 . . ? C2 C1 H1B 110.4 . . ? P1 C1 H1B 110.4 . . ? H1A C1 H1B 108.6 . . ? C1 C2 P2 108.2(4) . . ? C1 C2 H2A 110.1 . . ? P2 C2 H2A 110.1 . . ? C1 C2 H2B 110.1 . . ? P2 C2 H2B 110.1 . . ? H2A C2 H2B 108.4 . . ? C4 C3 C8 118.8(6) . . ? C4 C3 P2 122.5(5) . . ? C8 C3 P2 118.6(5) . . ? C3 C4 C5 120.3(7) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? C6 C5 C4 120.5(7) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C5 C6 C7 119.9(6) . . ? C5 C6 H6 120.0 . . ? C7 C6 H6 120.0 . . ? C6 C7 C8 120.2(7) . . ? C6 C7 H7 119.9 . . ? C8 C7 H7 119.9 . . ? C3 C8 C7 120.2(6) . . ? C3 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? C14 C9 C10 119.6(6) . . ? C14 C9 P2 119.4(5) . . ? C10 C9 P2 121.0(5) . . ? C11 C10 C9 119.5(6) . . ? C11 C10 H10 120.2 . . ? C9 C10 H10 120.2 . . ? C12 C11 C10 120.5(7) . . ? C12 C11 H11 119.7 . . ? C10 C11 H11 119.7 . . ? C11 C12 C13 119.8(6) . . ? C11 C12 H12 120.1 . . ? C13 C12 H12 120.1 . . ? C12 C13 C14 120.4(7) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C9 C14 C13 120.0(6) . . ? C9 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C20 C15 C16 118.5(6) . . ? C20 C15 P1 122.0(4) . . ? C16 C15 P1 118.9(5) . . ? C17 C16 C15 120.3(7) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C18 C17 C16 120.7(7) . . ? C18 C17 H17 119.6 . . ? C16 C17 H17 119.6 . . ? C17 C18 C19 119.7(6) . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.2 . . ? C20 C19 C18 119.9(6) . . ? C20 C19 H19 120.1 . . ? C18 C19 H19 120.1 . . ? C19 C20 C15 120.8(6) . . ? C19 C20 H20 119.6 . . ? C15 C20 H20 119.6 . . ? C26 C21 C22 118.8(5) . . ? C26 C21 P1 120.0(4) . . ? C22 C21 P1 121.1(5) . . ? C23 C22 C21 120.2(6) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C24 C23 C22 120.9(6) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C23 C24 C25 119.8(6) . . ? C23 C24 H24 120.1 . . ? C25 C24 H24 120.1 . . ? C26 C25 C24 119.4(6) . . ? C26 C25 H25 120.3 . . ? C24 C25 H25 120.3 . . ? C21 C26 C25 120.9(6) . . ? C21 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C28 C27 P3 106.5(4) . . ? C28 C27 H27A 110.4 . . ? P3 C27 H27A 110.4 . . ? C28 C27 H27B 110.4 . . ? P3 C27 H27B 110.4 . . ? H27A C27 H27B 108.6 . . ? C27 C28 P4 106.5(4) . . ? C27 C28 H28A 110.4 . . ? P4 C28 H28A 110.4 . . ? C27 C28 H28B 110.4 . . ? P4 C28 H28B 110.4 . . ? H28A C28 H28B 108.6 . . ? C34 C29 C30 119.7(6) . . ? C34 C29 P4 116.7(5) . . ? C30 C29 P4 123.5(5) . . ? C31 C30 C29 119.9(7) . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C32 C31 C30 120.1(7) . . ? C32 C31 H31 120.0 . . ? C30 C31 H31 120.0 . . ? C31 C32 C33 120.9(7) . . ? C31 C32 H32 119.6 . . ? C33 C32 H32 119.6 . . ? C32 C33 C34 119.8(7) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C29 C34 C33 119.6(7) . . ? C29 C34 H34 120.2 . . ? C33 C34 H34 120.2 . . ? C36 C35 C40 119.5(5) . . ? C36 C35 P4 121.6(4) . . ? C40 C35 P4 119.0(5) . . ? C37 C36 C35 119.9(6) . . ? C37 C36 H36 120.0 . . ? C35 C36 H36 120.0 . . ? C38 C37 C36 120.3(6) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 119.9 . . ? C37 C38 C39 120.5(6) . . ? C37 C38 H38 119.8 . . ? C39 C38 H38 119.8 . . ? C38 C39 C40 119.1(6) . . ? C38 C39 H39 120.5 . . ? C40 C39 H39 120.5 . . ? C39 C40 C35 120.8(6) . . ? C39 C40 H40 119.6 . . ? C35 C40 H40 119.6 . . ? C42 C41 C46 118.4(5) . . ? C42 C41 P3 121.5(4) . . ? C46 C41 P3 119.9(5) . . ? C41 C42 C43 120.4(6) . . ? C41 C42 H42 119.8 . . ? C43 C42 H42 119.8 . . ? C44 C43 C42 121.1(6) . . ? C44 C43 H43 119.5 . . ? C42 C43 H43 119.5 . . ? C43 C44 C45 119.2(6) . . ? C43 C44 H44 120.4 . . ? C45 C44 H44 120.4 . . ? C44 C45 C46 120.2(6) . . ? C44 C45 H45 119.9 . . ? C46 C45 H45 119.9 . . ? C45 C46 C41 120.6(6) . . ? C45 C46 H46 119.7 . . ? C41 C46 H46 119.7 . . ? C48 C47 C52 118.7(6) . . ? C48 C47 P3 122.9(5) . . ? C52 C47 P3 118.3(5) . . ? C47 C48 C49 120.8(7) . . ? C47 C48 H48 119.6 . . ? C49 C48 H48 119.6 . . ? C50 C49 C48 119.0(7) . . ? C50 C49 H49 120.5 . . ? C48 C49 H49 120.5 . . ? C51 C50 C49 120.3(7) . . ? C51 C50 H50 119.9 . . ? C49 C50 H50 119.9 . . ? C52 C51 C50 120.0(7) . . ? C52 C51 H51 120.0 . . ? C50 C51 H51 120.0 . . ? C51 C52 C47 121.3(6) . . ? C51 C52 H52 119.4 . . ? C47 C52 H52 119.4 . . ? O3 C53 O2 132.1(6) . . ? O3 C53 C54 115.9(5) . . ? O2 C53 C54 111.9(5) . . ? O4 C55 O5 131.4(5) . . ? O4 C55 C56 115.0(5) . . ? O5 C55 C56 113.6(5) . . ? F4 C56 F6 107.0(6) . . ? F4 C56 F5 106.4(6) . . ? F6 C56 F5 106.3(6) . . ? F4 C56 C55 112.1(6) . . ? F6 C56 C55 114.2(5) . . ? F5 C56 C55 110.4(5) . . ? O7 C57 O6 130.9(5) . . ? O7 C57 C58 117.4(5) . . ? O6 C57 C58 111.6(5) . . ? F7 C58 F8 107.8(6) . . ? F7 C58 F9 106.6(5) . . ? F8 C58 F9 105.9(5) . . ? F7 C58 C57 113.9(5) . . ? F8 C58 C57 111.7(5) . . ? F9 C58 C57 110.4(5) . . ? O9 C59 O8 130.7(6) . . ? O9 C59 C60 114.8(5) . . ? O8 C59 C60 114.4(5) . . ? F12 C60 F11 106.4(6) . . ? F12 C60 F10 108.2(6) . . ? F11 C60 F10 105.8(6) . . ? F12 C60 C59 111.4(6) . . ? F11 C60 C59 111.5(6) . . ? F10 C60 C59 113.1(5) . . ? F3 C54 F1 109.3(6) . . ? F3 C54 F2 105.4(7) . . ? F1 C54 F2 104.1(6) . . ? F3 C54 C53 114.3(6) . . ? F1 C54 C53 113.4(5) . . ? F2 C54 C53 109.6(6) . . ? Cl2 C61 Cl1 112.3(6) . . ? Cl2 C61 H61A 109.1 . . ? Cl1 C61 H61A 109.1 . . ? Cl2 C61 H61B 109.1 . . ? Cl1 C61 H61B 109.1 . . ? H61A C61 H61B 107.9 . . ? 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 O6 2.086(4) . ? Ru1 O5 2.089(4) . ? Ru1 O3 2.207(4) . ? Ru1 O1 2.218(4) . ? Ru1 P2 2.2353(15) . ? Ru1 P1 2.2413(16) . ? Ru2 O2 2.077(4) . ? Ru2 O8 2.107(4) . ? Ru2 O4 2.187(4) . ? Ru2 O1 2.221(4) . ? Ru2 P3 2.2339(15) . ? Ru2 P4 2.2423(15) . ? P1 C21 1.828(6) . ? P1 C15 1.839(6) . ? P1 C1 1.858(6) . ? P2 C3 1.828(6) . ? P2 C2 1.830(6) . ? P2 C9 1.832(6) . ? P3 C47 1.813(6) . ? P3 C41 1.827(6) . ? P3 C27 1.849(6) . ? P4 C29 1.821(6) . ? P4 C35 1.845(6) . ? P4 C28 1.854(6) . ? O1 H1C 0.87(2) . ? O1 H1D 0.86(2) . ? O2 C53 1.254(6) . ? O3 C53 1.235(7) . ? O4 C55 1.236(7) . ? O5 C55 1.251(7) . ? O6 C57 1.253(7) . ? O7 C57 1.234(7) . ? O8 C59 1.256(7) . ? O9 C59 1.232(7) . ? C1 C2 1.516(8) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.383(8) . ? C3 C8 1.385(9) . ? C4 C5 1.394(9) . ? C4 H4 0.9500 . ? C5 C6 1.362(10) . ? C5 H5 0.9500 . ? C6 C7 1.371(10) . ? C6 H6 0.9500 . ? C7 C8 1.394(9) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 C14 1.372(9) . ? C9 C10 1.395(9) . ? C10 C11 1.393(9) . ? C10 H10 0.9500 . ? C11 C12 1.370(10) . ? C11 H11 0.9500 . ? C12 C13 1.374(10) . ? C12 H12 0.9500 . ? C13 C14 1.394(8) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C20 1.384(8) . ? C15 C16 1.388(8) . ? C16 C17 1.383(9) . ? C16 H16 0.9500 . ? C17 C18 1.364(10) . ? C17 H17 0.9500 . ? C18 C19 1.382(10) . ? C18 H18 0.9500 . ? C19 C20 1.381(9) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C26 1.385(8) . ? C21 C22 1.395(8) . ? C22 C23 1.380(9) . ? C22 H22 0.9500 . ? C23 C24 1.368(10) . ? C23 H23 0.9500 . ? C24 C25 1.396(9) . ? C24 H24 0.9500 . ? C25 C26 1.388(8) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.519(8) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C34 1.389(9) . ? C29 C30 1.394(9) . ? C30 C31 1.386(9) . ? C30 H30 0.9500 . ? C31 C32 1.372(11) . ? C31 H31 0.9500 . ? C32 C33 1.375(11) . ? C32 H32 0.9500 . ? C33 C34 1.401(9) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C36 1.385(8) . ? C35 C40 1.389(8) . ? C36 C37 1.382(8) . ? C36 H36 0.9500 . ? C37 C38 1.380(9) . ? C37 H37 0.9500 . ? C38 C39 1.384(9) . ? C38 H38 0.9500 . ? C39 C40 1.385(8) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 C42 1.380(8) . ? C41 C46 1.398(8) . ? C42 C43 1.383(9) . ? C42 H42 0.9500 . ? C43 C44 1.372(9) . ? C43 H43 0.9500 . ? C44 C45 1.380(10) . ? C44 H44 0.9500 . ? C45 C46 1.385(9) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C48 1.365(9) . ? C47 C52 1.391(8) . ? C48 C49 1.412(9) . ? C48 H48 0.9500 . ? C49 C50 1.379(11) . ? C49 H49 0.9500 . ? C50 C51 1.376(11) . ? C50 H50 0.9500 . ? C51 C52 1.369(9) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C54 1.541(9) . ? C55 C56 1.536(8) . ? C56 F4 1.321(8) . ? C56 F6 1.324(8) . ? C56 F5 1.336(8) . ? C57 C58 1.550(8) . ? C58 F7 1.307(7) . ? C58 F8 1.322(7) . ? C58 F9 1.339(8) . ? C59 C60 1.540(9) . ? C60 F12 1.305(8) . ? C60 F11 1.311(8) . ? C60 F10 1.320(7) . ? C54 F3 1.260(8) . ? C54 F1 1.315(8) . ? C54 F2 1.344(8) . ? C61 Cl2 1.713(10) . ? C61 Cl1 1.765(12) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? 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 C21 P1 C1 C2 -167.6(4) . . . . ? C15 P1 C1 C2 84.9(4) . . . . ? Ru1 P1 C1 C2 -44.6(4) . . . . ? P1 C1 C2 P2 50.4(5) . . . . ? C3 P2 C2 C1 88.2(4) . . . . ? C9 P2 C2 C1 -163.6(4) . . . . ? Ru1 P2 C2 C1 -36.7(4) . . . . ? C2 P2 C3 C4 -12.5(6) . . . . ? C9 P2 C3 C4 -123.9(5) . . . . ? Ru1 P2 C3 C4 109.1(5) . . . . ? C2 P2 C3 C8 170.8(5) . . . . ? C9 P2 C3 C8 59.4(5) . . . . ? Ru1 P2 C3 C8 -67.7(5) . . . . ? C8 C3 C4 C5 0.0(9) . . . . ? P2 C3 C4 C5 -176.7(5) . . . . ? C3 C4 C5 C6 -1.8(11) . . . . ? C4 C5 C6 C7 1.9(11) . . . . ? C5 C6 C7 C8 -0.1(10) . . . . ? C4 C3 C8 C7 1.7(9) . . . . ? P2 C3 C8 C7 178.5(5) . . . . ? C6 C7 C8 C3 -1.7(9) . . . . ? C3 P2 C9 C14 -87.9(6) . . . . ? C2 P2 C9 C14 161.3(5) . . . . ? Ru1 P2 C9 C14 38.4(6) . . . . ? C3 P2 C9 C10 93.1(6) . . . . ? C2 P2 C9 C10 -17.7(6) . . . . ? Ru1 P2 C9 C10 -140.6(5) . . . . ? C14 C9 C10 C11 2.8(10) . . . . ? P2 C9 C10 C11 -178.2(5) . . . . ? C9 C10 C11 C12 -1.6(10) . . . . ? C10 C11 C12 C13 0.6(11) . . . . ? C11 C12 C13 C14 -0.7(11) . . . . ? C10 C9 C14 C13 -2.9(10) . . . . ? P2 C9 C14 C13 178.1(5) . . . . ? C12 C13 C14 C9 1.9(10) . . . . ? C21 P1 C15 C20 -27.0(6) . . . . ? C1 P1 C15 C20 81.4(5) . . . . ? Ru1 P1 C15 C20 -159.9(4) . . . . ? C21 P1 C15 C16 162.2(5) . . . . ? C1 P1 C15 C16 -89.5(5) . . . . ? Ru1 P1 C15 C16 29.2(6) . . . . ? C20 C15 C16 C17 0.9(10) . . . . ? P1 C15 C16 C17 172.1(6) . . . . ? C15 C16 C17 C18 -0.1(12) . . . . ? C16 C17 C18 C19 -0.6(12) . . . . ? C17 C18 C19 C20 0.6(11) . . . . ? C18 C19 C20 C15 0.3(10) . . . . ? C16 C15 C20 C19 -1.0(10) . . . . ? P1 C15 C20 C19 -171.9(5) . . . . ? C15 P1 C21 C26 -48.9(6) . . . . ? C1 P1 C21 C26 -153.2(5) . . . . ? Ru1 P1 C21 C26 88.5(5) . . . . ? C15 P1 C21 C22 134.7(5) . . . . ? C1 P1 C21 C22 30.3(6) . . . . ? Ru1 P1 C21 C22 -87.9(5) . . . . ? C26 C21 C22 C23 2.1(10) . . . . ? P1 C21 C22 C23 178.5(6) . . . . ? C21 C22 C23 C24 -0.1(12) . . . . ? C22 C23 C24 C25 -0.9(12) . . . . ? C23 C24 C25 C26 0.0(11) . . . . ? C22 C21 C26 C25 -3.0(10) . . . . ? P1 C21 C26 C25 -179.5(5) . . . . ? C24 C25 C26 C21 2.0(10) . . . . ? C47 P3 C27 C28 -174.1(4) . . . . ? C41 P3 C27 C28 79.8(4) . . . . ? Ru2 P3 C27 C28 -50.9(4) . . . . ? P3 C27 C28 P4 52.3(4) . . . . ? C29 P4 C28 C27 -157.5(4) . . . . ? C35 P4 C28 C27 96.3(4) . . . . ? Ru2 P4 C28 C27 -33.9(4) . . . . ? C35 P4 C29 C34 -61.3(5) . . . . ? C28 P4 C29 C34 -169.2(5) . . . . ? Ru2 P4 C29 C34 69.2(5) . . . . ? C35 P4 C29 C30 120.4(5) . . . . ? C28 P4 C29 C30 12.5(6) . . . . ? Ru2 P4 C29 C30 -109.1(5) . . . . ? C34 C29 C30 C31 0.5(9) . . . . ? P4 C29 C30 C31 178.7(5) . . . . ? C29 C30 C31 C32 0.1(10) . . . . ? C30 C31 C32 C33 -0.2(11) . . . . ? C31 C32 C33 C34 -0.1(12) . . . . ? C30 C29 C34 C33 -0.9(9) . . . . ? P4 C29 C34 C33 -179.2(5) . . . . ? C32 C33 C34 C29 0.7(11) . . . . ? C29 P4 C35 C36 120.2(5) . . . . ? C28 P4 C35 C36 -128.7(5) . . . . ? Ru2 P4 C35 C36 -5.4(6) . . . . ? C29 P4 C35 C40 -58.7(5) . . . . ? C28 P4 C35 C40 52.3(5) . . . . ? Ru2 P4 C35 C40 175.6(4) . . . . ? C40 C35 C36 C37 -1.5(9) . . . . ? P4 C35 C36 C37 179.5(5) . . . . ? C35 C36 C37 C38 -0.1(10) . . . . ? C36 C37 C38 C39 1.3(10) . . . . ? C37 C38 C39 C40 -0.8(9) . . . . ? C38 C39 C40 C35 -0.9(9) . . . . ? C36 C35 C40 C39 2.0(9) . . . . ? P4 C35 C40 C39 -179.0(5) . . . . ? C47 P3 C41 C42 158.0(5) . . . . ? C27 P3 C41 C42 -92.2(5) . . . . ? Ru2 P3 C41 C42 26.4(6) . . . . ? C47 P3 C41 C46 -27.3(5) . . . . ? C27 P3 C41 C46 82.4(5) . . . . ? Ru2 P3 C41 C46 -159.0(4) . . . . ? C46 C41 C42 C43 -0.5(9) . . . . ? P3 C41 C42 C43 174.2(5) . . . . ? C41 C42 C43 C44 1.0(10) . . . . ? C42 C43 C44 C45 -0.3(11) . . . . ? C43 C44 C45 C46 -0.9(10) . . . . ? C44 C45 C46 C41 1.3(10) . . . . ? C42 C41 C46 C45 -0.6(9) . . . . ? P3 C41 C46 C45 -175.4(5) . . . . ? C41 P3 C47 C48 116.6(5) . . . . ? C27 P3 C47 C48 11.5(6) . . . . ? Ru2 P3 C47 C48 -106.4(5) . . . . ? C41 P3 C47 C52 -60.2(5) . . . . ? C27 P3 C47 C52 -165.2(5) . . . . ? Ru2 P3 C47 C52 76.8(5) . . . . ? C52 C47 C48 C49 -0.2(10) . . . . ? P3 C47 C48 C49 -177.0(5) . . . . ? C47 C48 C49 C50 0.6(10) . . . . ? C48 C49 C50 C51 -0.6(11) . . . . ? C49 C50 C51 C52 0.3(11) . . . . ? C50 C51 C52 C47 0.1(10) . . . . ? C48 C47 C52 C51 -0.1(10) . . . . ? P3 C47 C52 C51 176.8(5) . . . . ? Ru1 O3 C53 O2 -39.2(9) . . . . ? Ru1 O3 C53 C54 137.8(5) . . . . ? Ru2 O2 C53 O3 -1.8(9) . . . . ? Ru2 O2 C53 C54 -178.9(4) . . . . ? Ru2 O4 C55 O5 -34.2(10) . . . . ? Ru2 O4 C55 C56 143.6(5) . . . . ? Ru1 O5 C55 O4 -12.9(9) . . . . ? Ru1 O5 C55 C56 169.2(4) . . . . ? O4 C55 C56 F4 41.2(8) . . . . ? O5 C55 C56 F4 -140.6(6) . . . . ? O4 C55 C56 F6 163.1(6) . . . . ? O5 C55 C56 F6 -18.7(9) . . . . ? O4 C55 C56 F5 -77.2(7) . . . . ? O5 C55 C56 F5 101.0(6) . . . . ? Ru1 O6 C57 O7 10.8(9) . . . . ? Ru1 O6 C57 C58 -167.5(4) . . . . ? O7 C57 C58 F7 2.4(8) . . . . ? O6 C57 C58 F7 -179.1(6) . . . . ? O7 C57 C58 F8 -120.0(6) . . . . ? O6 C57 C58 F8 58.5(7) . . . . ? O7 C57 C58 F9 122.4(6) . . . . ? O6 C57 C58 F9 -59.1(7) . . . . ? Ru2 O8 C59 O9 12.4(9) . . . . ? Ru2 O8 C59 C60 -166.3(4) . . . . ? O9 C59 C60 F12 -49.8(8) . . . . ? O8 C59 C60 F12 129.1(6) . . . . ? O9 C59 C60 F11 68.8(8) . . . . ? O8 C59 C60 F11 -112.3(6) . . . . ? O9 C59 C60 F10 -172.1(6) . . . . ? O8 C59 C60 F10 6.8(9) . . . . ? O3 C53 C54 F3 18.0(9) . . . . ? O2 C53 C54 F3 -164.4(6) . . . . ? O3 C53 C54 F1 144.1(6) . . . . ? O2 C53 C54 F1 -38.2(8) . . . . ? O3 C53 C54 F2 -100.0(6) . . . . ? O2 C53 C54 F2 77.6(7) . . . . ?