#------------------------------------------------------------------------------ #$Date: 2024-11-22 00:36:26 +0200 (Fri, 22 Nov 2024) $ #$Revision: 296048 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573242.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_1573242 _journal_paper_doi 10.1039/D4CY01032A _chemical_formula_moiety 'C59 H69 O6 P2 Ru' _chemical_formula_sum 'C59 H69 O6 P2 Ru' _chemical_formula_weight 1037.15 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2023-09-20 deposited with the CCDC. 2024-11-18 downloaded from the CCDC. ; _cell_angle_alpha 103.4974(10) _cell_angle_beta 94.3216(10) _cell_angle_gamma 118.4367(13) _cell_formula_units_Z 2 _cell_length_a 13.32259(17) _cell_length_b 13.34539(17) _cell_length_c 17.15744(18) _cell_measurement_reflns_used 37096 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 72.8270 _cell_measurement_theta_min 5.1900 _cell_volume 2545.56(7) _computing_cell_refinement 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.49 (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-2018/3 (Sheldrick, 2018) 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 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.1150 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0213 _diffrn_reflns_av_unetI/netI 0.0152 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 49074 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.021 _diffrn_reflns_theta_min 3.866 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 3.491 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.400 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.353 _exptl_crystal_description block _exptl_crystal_F_000 1090 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: toluene, n-hexane' _exptl_crystal_size_max 0.348 _exptl_crystal_size_mid 0.253 _exptl_crystal_size_min 0.214 _refine_diff_density_max 1.562 _refine_diff_density_min -0.713 _refine_diff_density_rms 0.057 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 796 _refine_ls_number_reflns 10098 _refine_ls_number_restraints 705 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0313 _refine_ls_R_factor_gt 0.0310 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+2.7333P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0786 _refine_ls_wR_factor_ref 0.0788 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9957 _reflns_number_total 10098 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4cy01032a2.cif _cod_data_source_block s22uh25 _cod_original_cell_volume 2545.56(6) _cod_database_code 1573242 _shelx_shelxl_version_number 2018/3 _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 0.376 _shelx_estimated_absorpt_t_max 0.522 _oxdiff_exptl_absorpt_empirical_full_min 0.819 _oxdiff_exptl_absorpt_empirical_full_max 1.739 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _shelx_res_file ; TITL shelxt_a.res in P-1 s22uh25.res created by SHELXL-2018/3 at 11:32:01 on 02-Nov-2022 CELL 1.54184 13.32259 13.34539 17.15744 103.4974 94.3216 118.4367 ZERR 2 0.00017 0.00017 0.00018 0.0010 0.0010 0.0013 LATT 1 SFAC C H O P RU UNIT 118 138 12 4 2 OMIT 4 -4 1 OMIT 3 -1 4 ACTA TEMP -123 SIZE 0.214 0.253 0.348 L.S. 10 BOND $H CONF SIMU O1 > C37A DELU O1 > C37A LIST 4 FMAP 2 EADP C28 C28A EADP O1 O1A EADP C53 C53A ISOR C29A C30A C31A C32A C33A C34A C35A C36A C37A 0.01 ISOR C51A C52A C53A C54A C55A C56A C57A C58A C59A 0.01 PLAN 5 WGHT 0.035800 2.733300 FVAR 4.11634 0.87055 0.74513 0.86006 RU 5 0.471502 0.238318 0.232956 11.00000 0.01760 0.01707 = 0.01794 0.00063 0.00050 0.00645 P1 4 0.373226 0.041420 0.173735 11.00000 0.02061 0.01696 = 0.01971 0.00262 -0.00003 0.00727 P2 4 0.501849 0.249017 0.109023 11.00000 0.02027 0.01658 = 0.01995 0.00273 0.00223 0.00909 O3 3 0.569194 0.430994 0.291752 11.00000 0.02394 0.01849 = 0.02507 -0.00239 0.00345 0.00573 O4 3 0.477360 0.461877 0.390423 11.00000 0.03884 0.03994 = 0.04879 -0.00325 0.01583 0.00722 O5 3 0.486271 0.227378 0.360097 11.00000 0.02555 0.03234 = 0.02243 0.00594 0.00165 0.01212 O6 3 0.623643 0.251502 0.291534 11.00000 0.02210 0.02760 = 0.02231 0.00346 -0.00012 0.01065 C1 1 0.457011 0.099280 0.040598 11.00000 0.02831 0.01906 = 0.02154 0.00282 0.00329 0.01300 AFIX 23 H1A 2 0.440367 0.096139 -0.017416 11.00000 -1.20000 H1B 2 0.520760 0.081809 0.048513 11.00000 -1.20000 AFIX 0 C2 1 0.347640 0.006832 0.060726 11.00000 0.02832 0.01995 = 0.02045 0.00262 -0.00109 0.00854 AFIX 23 H2A 2 0.332829 -0.074816 0.034755 11.00000 -1.20000 H2B 2 0.278773 0.010893 0.039833 11.00000 -1.20000 AFIX 0 C3 1 0.438405 -0.047040 0.192529 11.00000 0.03267 0.02441 = 0.01877 0.00390 0.00173 0.01566 C4 1 0.556804 -0.002923 0.192994 11.00000 0.03195 0.03024 = 0.02506 0.00337 -0.00017 0.01603 AFIX 43 H4 2 0.603442 0.074684 0.188012 11.00000 -1.20000 AFIX 0 C5 1 0.607092 -0.071406 0.200673 11.00000 0.04128 0.04656 = 0.03030 0.00672 0.00102 0.02920 AFIX 43 H5 2 0.687600 -0.040900 0.200314 11.00000 -1.20000 AFIX 0 C6 1 0.540230 -0.183854 0.208835 11.00000 0.06391 0.05203 = 0.03367 0.01614 0.00886 0.04405 AFIX 43 H6 2 0.574312 -0.231411 0.212633 11.00000 -1.20000 AFIX 0 C7 1 0.424041 -0.227153 0.211476 11.00000 0.06706 0.03840 = 0.04052 0.02138 0.01729 0.03318 AFIX 43 H7 2 0.378887 -0.303351 0.218966 11.00000 -1.20000 AFIX 0 C8 1 0.372878 -0.159270 0.203175 11.00000 0.04309 0.03160 = 0.03253 0.01302 0.01018 0.02102 AFIX 43 H8 2 0.292736 -0.189636 0.204775 11.00000 -1.20000 AFIX 0 C9 1 0.227636 -0.041450 0.192601 11.00000 0.02286 0.02038 = 0.02916 0.00655 0.00205 0.00762 C10 1 0.134556 -0.137383 0.130777 11.00000 0.02776 0.02718 = 0.03080 0.00418 0.00045 0.00645 AFIX 43 H10 2 0.146330 -0.159446 0.076971 11.00000 -1.20000 AFIX 0 C11 1 0.025469 -0.200285 0.147576 11.00000 0.02790 0.03292 = 0.04071 0.00458 -0.00179 0.00186 AFIX 43 H11 2 -0.037442 -0.265054 0.105235 11.00000 -1.20000 AFIX 0 C12 1 0.007878 -0.169280 0.225423 11.00000 0.02802 0.04041 = 0.05072 0.01211 0.00985 0.00257 AFIX 43 H12 2 -0.066879 -0.213292 0.236928 11.00000 -1.20000 AFIX 0 C13 1 0.099101 -0.073881 0.287122 11.00000 0.03702 0.04129 = 0.03703 0.00699 0.01369 0.00553 AFIX 43 H13 2 0.086559 -0.052302 0.340740 11.00000 -1.20000 AFIX 0 C14 1 0.208823 -0.009736 0.270764 11.00000 0.02966 0.02896 = 0.03049 0.00416 0.00365 0.00475 AFIX 43 H14 2 0.271022 0.055883 0.313106 11.00000 -1.20000 AFIX 0 C15 1 0.651753 0.337032 0.097213 11.00000 0.02279 0.02026 = 0.02913 0.00754 0.00573 0.01249 C16 1 0.741496 0.415950 0.166075 11.00000 0.02595 0.02710 = 0.03177 0.00515 0.00382 0.01332 AFIX 43 H16 2 0.725216 0.423903 0.219419 11.00000 -1.20000 AFIX 0 C17 1 0.855103 0.483082 0.156361 11.00000 0.02407 0.03361 = 0.04588 0.00728 0.00201 0.01210 AFIX 43 H17 2 0.915890 0.538342 0.203225 11.00000 -1.20000 AFIX 0 C18 1 0.880275 0.470214 0.079531 11.00000 0.02540 0.03556 = 0.05758 0.01869 0.01579 0.01628 AFIX 43 H18 2 0.958272 0.515829 0.073656 11.00000 -1.20000 AFIX 0 C19 1 0.791591 0.390481 0.010522 11.00000 0.03758 0.03681 = 0.04244 0.01672 0.01933 0.02186 AFIX 43 H19 2 0.808948 0.381036 -0.042487 11.00000 -1.20000 AFIX 0 C20 1 0.677664 0.324775 0.019373 11.00000 0.03053 0.02731 = 0.03139 0.00919 0.00832 0.01523 AFIX 43 H20 2 0.616882 0.271097 -0.027821 11.00000 -1.20000 AFIX 0 C21 1 0.424993 0.303927 0.054618 11.00000 0.01986 0.02084 = 0.02639 0.00776 0.00580 0.01002 C22 1 0.444265 0.417899 0.092433 11.00000 0.03225 0.02383 = 0.03217 0.00509 0.00285 0.01448 AFIX 43 H22 2 0.496512 0.464378 0.144448 11.00000 -1.20000 AFIX 0 C23 1 0.387548 0.463711 0.054490 11.00000 0.04102 0.02629 = 0.04824 0.01164 0.00887 0.02078 AFIX 43 H23 2 0.401989 0.541893 0.080370 11.00000 -1.20000 AFIX 0 C24 1 0.310338 0.396768 -0.020505 11.00000 0.03331 0.03739 = 0.04923 0.02240 0.00788 0.02177 AFIX 43 H24 2 0.271902 0.428693 -0.046372 11.00000 -1.20000 AFIX 0 C25 1 0.289264 0.283031 -0.057750 11.00000 0.03686 0.03651 = 0.03931 0.00896 -0.00503 0.01883 AFIX 43 H25 2 0.235488 0.236155 -0.109139 11.00000 -1.20000 AFIX 0 C26 1 0.346408 0.236971 -0.020341 11.00000 0.03397 0.02540 = 0.03270 0.00397 -0.00185 0.01544 AFIX 43 H26 2 0.331462 0.158649 -0.046433 11.00000 -1.20000 AFIX 0 PART 1 O1 3 0.314297 0.233074 0.194708 21.00000 0.02139 0.02543 = 0.02603 0.00574 0.00273 0.01187 O2 3 0.287602 0.287690 0.320733 21.00000 0.02178 0.03915 = 0.02386 0.00361 0.00165 0.00912 C27 1 0.255048 0.251904 0.243916 21.00000 0.02268 0.02040 = 0.02638 0.00424 0.00216 0.00730 C28 1 0.138421 0.234480 0.207368 21.00000 0.02166 0.02681 = 0.02122 0.00179 0.00130 0.01091 C29 1 0.048699 0.183683 0.259219 21.00000 0.02540 0.03997 = 0.03259 0.00798 0.00405 0.01346 AFIX 23 H29A 2 0.080031 0.236291 0.316872 21.00000 -1.20000 H29B 2 0.033645 0.103239 0.258363 21.00000 -1.20000 AFIX 0 C30 1 -0.066533 0.175045 0.224681 21.00000 0.02831 0.05460 = 0.03252 0.00450 0.00319 0.01857 AFIX 13 H30 2 -0.125421 0.140299 0.257913 21.00000 -1.20000 AFIX 0 C31 1 -0.042629 0.299826 0.228811 21.00000 0.04169 0.05557 = 0.04154 -0.00894 -0.00559 0.03426 AFIX 23 H31A 2 -0.116241 0.295356 0.207396 21.00000 -1.20000 H31B 2 -0.012588 0.351784 0.286639 21.00000 -1.20000 AFIX 0 C32 1 0.045997 0.352784 0.178648 21.00000 0.04883 0.03698 = 0.04366 -0.00258 -0.00485 0.02925 AFIX 13 H32 2 0.060870 0.434505 0.181355 21.00000 -1.20000 AFIX 0 C33 1 0.160872 0.361042 0.211210 21.00000 0.03467 0.02895 = 0.03883 0.00378 0.00053 0.01556 AFIX 23 H33A 2 0.193908 0.414302 0.268658 21.00000 -1.20000 H33B 2 0.218192 0.395594 0.177732 21.00000 -1.20000 AFIX 0 C34 1 0.089962 0.155276 0.117637 21.00000 0.03204 0.03575 = 0.02583 -0.00283 -0.00200 0.01947 AFIX 23 H34A 2 0.147571 0.189800 0.084332 21.00000 -1.20000 H34B 2 0.076123 0.074316 0.113676 21.00000 -1.20000 AFIX 0 C35 1 -0.113867 0.095309 0.134822 21.00000 0.02523 0.04770 = 0.03717 -0.00770 -0.00868 0.01540 AFIX 23 H35A 2 -0.131231 0.013427 0.131640 21.00000 -1.20000 H35B 2 -0.187424 0.090284 0.112527 21.00000 -1.20000 AFIX 0 C36 1 -0.002533 0.271322 0.088590 21.00000 0.04962 0.05626 = 0.03919 0.00660 -0.00395 0.03439 AFIX 23 H36A 2 -0.076385 0.265801 0.066375 21.00000 -1.20000 H36B 2 0.054363 0.305889 0.054856 21.00000 -1.20000 AFIX 0 C37 1 -0.024837 0.146477 0.084412 21.00000 0.03633 0.04684 = 0.02741 -0.00453 -0.00567 0.02471 AFIX 13 H37 2 -0.056433 0.093868 0.026037 21.00000 -1.20000 AFIX 0 PART 2 SAME O1 > C37 O1A 3 0.323864 0.246920 0.228239 -21.00000 0.02139 0.02543 = 0.02603 0.00574 0.00273 0.01187 O2A 3 0.220865 0.118646 0.105282 -21.00000 0.01479 0.01968 = 0.01996 -0.00310 -0.00147 0.01213 C27A 1 0.232128 0.189992 0.170993 -21.00000 0.01982 0.00661 = 0.01333 -0.00257 0.00103 0.00434 C28A 1 0.128050 0.208699 0.180303 -21.00000 0.02166 0.02681 = 0.02122 0.00179 0.00130 0.01091 C29A 1 0.010630 0.092095 0.145370 -21.00000 0.03973 0.05047 = 0.06827 -0.01215 0.01940 0.01422 AFIX 23 H29C 2 0.007831 0.033003 0.172239 -21.00000 -1.20000 H29D 2 0.002533 0.058715 0.085790 -21.00000 -1.20000 AFIX 0 C30A 1 -0.093229 0.113830 0.159540 -21.00000 0.03303 0.05653 = 0.05279 -0.00482 0.01387 0.01770 AFIX 13 H30A 2 -0.169909 0.037476 0.135795 -21.00000 -1.20000 AFIX 0 C31A 1 -0.078028 0.162839 0.252005 -21.00000 0.04688 0.05212 = 0.05696 0.00319 0.02269 0.02265 AFIX 23 H31C 2 -0.145648 0.171670 0.263342 -21.00000 -1.20000 H31D 2 -0.075754 0.105642 0.278866 -21.00000 -1.20000 AFIX 0 C32A 1 0.032943 0.282194 0.287035 -21.00000 0.03177 0.05249 = 0.03691 -0.00208 0.00570 0.02993 AFIX 13 H32A 2 0.040476 0.316878 0.346977 -21.00000 -1.20000 AFIX 0 C33A 1 0.136723 0.265379 0.272134 -21.00000 0.03371 0.05947 = 0.03652 0.00466 0.01122 0.03261 AFIX 23 H33C 2 0.141230 0.213647 0.303593 -21.00000 -1.20000 H33D 2 0.209852 0.344232 0.293144 -21.00000 -1.20000 AFIX 0 C34A 1 0.136439 0.304252 0.141314 -21.00000 0.05833 0.06518 = 0.05806 0.02404 0.01116 0.04192 AFIX 23 H34C 2 0.209858 0.380991 0.169006 -21.00000 -1.20000 H34D 2 0.137757 0.279098 0.082542 -21.00000 -1.20000 AFIX 0 C35A 1 -0.081274 0.205471 0.114316 -21.00000 0.06498 0.08381 = 0.06346 0.01203 0.01403 0.03298 AFIX 23 H35C 2 -0.085846 0.171596 0.055432 -21.00000 -1.20000 H35D 2 -0.147110 0.220215 0.118389 -21.00000 -1.20000 AFIX 0 C36A 1 0.030626 0.365288 0.239395 -21.00000 0.05737 0.05885 = 0.06809 0.01210 0.01073 0.03942 AFIX 23 H36C 2 -0.040451 0.370835 0.243166 -21.00000 -1.20000 H36D 2 0.099522 0.446552 0.264916 -21.00000 -1.20000 AFIX 0 C37A 1 0.031504 0.321276 0.149576 -21.00000 0.05253 0.06088 = 0.05757 0.01872 0.00789 0.03940 AFIX 13 H37A 2 0.034536 0.379981 0.121343 -21.00000 -1.20000 AFIX 0 PART 0 C38 1 0.561253 0.495249 0.351799 11.00000 0.02902 0.02381 = 0.03539 0.00439 0.00946 0.01012 C39 1 0.656839 0.625135 0.390598 11.00000 0.03543 0.01950 = 0.02965 -0.00058 0.00528 0.01056 C40 1 0.611267 0.700582 0.364254 11.00000 0.04602 0.03134 = 0.03516 0.00388 -0.00109 0.01654 AFIX 23 H40A 2 0.538423 0.684613 0.383478 11.00000 -1.20000 H40B 2 0.593188 0.678676 0.303586 11.00000 -1.20000 AFIX 0 C41 1 0.704286 0.834397 0.401047 11.00000 0.06700 0.03090 = 0.04102 0.00418 -0.00703 0.02533 AFIX 13 H41 2 0.675264 0.884133 0.383558 11.00000 -1.20000 AFIX 0 C42 1 0.729506 0.866062 0.494160 11.00000 0.07396 0.03093 = 0.04163 0.00095 -0.00292 0.02539 AFIX 23 H42A 2 0.656607 0.848845 0.513648 11.00000 -1.20000 H42B 2 0.786846 0.952663 0.518705 11.00000 -1.20000 AFIX 0 C43 1 0.778021 0.794059 0.521590 11.00000 0.06962 0.03359 = 0.02945 0.00275 -0.00513 0.02161 AFIX 13 H43 2 0.795672 0.817049 0.582921 11.00000 -1.20000 AFIX 0 C44 1 0.682705 0.660129 0.485595 11.00000 0.05850 0.03186 = 0.03449 0.00744 0.00489 0.02077 AFIX 23 H44A 2 0.610526 0.645848 0.505314 11.00000 -1.20000 H44B 2 0.709983 0.610445 0.503917 11.00000 -1.20000 AFIX 0 C45 1 0.768720 0.648988 0.361554 11.00000 0.03543 0.02885 = 0.04860 0.00447 0.00575 0.00922 AFIX 23 H45A 2 0.753021 0.626830 0.300861 11.00000 -1.20000 H45B 2 0.797317 0.599455 0.378538 11.00000 -1.20000 AFIX 0 C46 1 0.816067 0.855925 0.370482 11.00000 0.04973 0.03568 = 0.04968 0.01588 -0.00288 0.00073 AFIX 23 H46A 2 0.798823 0.832312 0.309733 11.00000 -1.20000 H46B 2 0.875883 0.942203 0.391718 11.00000 -1.20000 AFIX 0 C47 1 0.887493 0.815463 0.491181 11.00000 0.05126 0.03773 = 0.05813 0.00884 -0.01046 0.01348 AFIX 23 H47A 2 0.949172 0.900694 0.515621 11.00000 -1.20000 H47B 2 0.916075 0.766136 0.508532 11.00000 -1.20000 AFIX 0 C48 1 0.863458 0.783802 0.399101 11.00000 0.04331 0.03114 = 0.05900 0.00945 0.00538 0.00740 AFIX 13 H48 2 0.936897 0.799594 0.379569 11.00000 -1.20000 AFIX 0 C49 1 0.587685 0.244074 0.357968 11.00000 0.02451 0.02153 = 0.02400 0.00178 -0.00090 0.00842 C50 1 0.665112 0.253870 0.432120 11.00000 0.02918 0.02436 = 0.02524 0.00526 -0.00198 0.01038 PART 1 C51 1 0.619143 0.127896 0.436889 31.00000 0.03709 0.02782 = 0.04071 0.01283 0.00502 0.01328 AFIX 23 H51A 2 0.622796 0.077191 0.386182 31.00000 -1.20000 H51B 2 0.536518 0.092519 0.441882 31.00000 -1.20000 AFIX 0 C52 1 0.693597 0.132290 0.511736 31.00000 0.05208 0.03845 = 0.04985 0.02311 0.00861 0.02243 AFIX 13 H52 2 0.662080 0.049799 0.516352 31.00000 -1.20000 AFIX 0 C53 1 0.815046 0.180064 0.500718 31.00000 0.05231 0.04498 = 0.06444 0.02244 0.00046 0.01847 AFIX 23 H53A 2 0.815875 0.127603 0.449665 31.00000 -1.20000 H53B 2 0.862796 0.178942 0.547238 31.00000 -1.20000 AFIX 0 C54 1 0.868947 0.305928 0.496010 31.00000 0.04222 0.04833 = 0.05445 0.01852 -0.00221 0.00996 AFIX 13 H54 2 0.951679 0.336922 0.489942 31.00000 -1.20000 AFIX 0 C55 1 0.793541 0.304799 0.421265 31.00000 0.02805 0.05611 = 0.05455 0.03133 -0.00281 0.00794 AFIX 23 H55A 2 0.825482 0.387140 0.417885 31.00000 -1.20000 H55B 2 0.795824 0.254483 0.369726 31.00000 -1.20000 AFIX 0 C56 1 0.659539 0.332888 0.509228 31.00000 0.08690 0.04687 = 0.02915 -0.00419 -0.01168 0.04443 AFIX 23 H56A 2 0.577721 0.299704 0.515899 31.00000 -1.20000 H56B 2 0.688467 0.414529 0.505162 31.00000 -1.20000 AFIX 0 C57 1 0.685836 0.213858 0.589162 31.00000 0.08986 0.08227 = 0.02807 0.01350 0.01140 0.05227 AFIX 23 H57A 2 0.603006 0.182321 0.592919 31.00000 -1.20000 H57B 2 0.728530 0.214068 0.639048 31.00000 -1.20000 AFIX 0 C58 1 0.862565 0.389091 0.572761 31.00000 0.08848 0.03458 = 0.07822 -0.00746 -0.05119 0.02140 AFIX 23 H58A 2 0.913578 0.397887 0.621982 31.00000 -1.20000 H58B 2 0.891149 0.469414 0.566250 31.00000 -1.20000 AFIX 0 C59 1 0.737287 0.337660 0.584407 31.00000 0.12078 0.06974 = 0.03207 0.00142 -0.00216 0.06425 AFIX 13 H59 2 0.735429 0.390330 0.635689 31.00000 -1.20000 AFIX 0 PART 2 C51A 1 0.732211 0.189048 0.411960 -31.00000 0.04311 0.06757 = 0.03268 0.01669 0.00551 0.03976 AFIX 23 H51C 2 0.775469 0.215064 0.369298 -31.00000 -1.20000 H51D 2 0.676526 0.101735 0.389796 -31.00000 -1.20000 AFIX 0 C52A 1 0.827317 0.218216 0.496599 -31.00000 0.04016 0.06779 = 0.05679 0.01563 0.02001 0.02680 AFIX 13 H52A 2 0.883062 0.189078 0.485657 -31.00000 -1.20000 AFIX 0 C53A 1 0.884217 0.350417 0.534311 -31.00000 0.05231 0.04498 = 0.06444 0.02244 0.00046 0.01847 AFIX 23 H53C 2 0.948252 0.374691 0.580690 -31.00000 -1.20000 H53D 2 0.921281 0.387918 0.492986 -31.00000 -1.20000 AFIX 0 C54A 1 0.815814 0.404332 0.565145 -31.00000 0.06059 0.04286 = 0.06847 0.02001 -0.00625 0.01568 AFIX 13 H54A 2 0.866815 0.491349 0.596300 -31.00000 -1.20000 AFIX 0 C55A 1 0.740104 0.383384 0.479532 -31.00000 0.07007 0.03036 = 0.04545 0.01574 -0.02847 0.00541 AFIX 23 H55C 2 0.689879 0.418579 0.490344 -31.00000 -1.20000 H55D 2 0.793525 0.425316 0.446125 -31.00000 -1.20000 AFIX 0 C56A 1 0.587082 0.190451 0.493847 -31.00000 0.03701 0.05134 = 0.02517 0.01761 0.00478 0.01861 AFIX 23 H56C 2 0.528117 0.105873 0.463752 -31.00000 -1.20000 H56D 2 0.545437 0.232181 0.515017 -31.00000 -1.20000 AFIX 0 C57A 1 0.673847 0.197019 0.570639 -31.00000 0.04484 0.03075 = 0.03200 0.00524 0.00209 0.00013 AFIX 13 H57C 2 0.626054 0.152958 0.606460 -31.00000 -1.20000 AFIX 0 C58A 1 0.742746 0.157999 0.549918 -31.00000 0.06393 0.05196 = 0.04136 0.01639 -0.00872 0.02916 AFIX 23 H58C 2 0.693971 0.071396 0.519844 -31.00000 -1.20000 H58D 2 0.790143 0.166202 0.600828 -31.00000 -1.20000 AFIX 0 C59A 1 0.735260 0.336542 0.614168 -31.00000 0.07284 0.06130 = 0.05147 0.01861 0.01122 0.03170 AFIX 23 H59A 2 0.675068 0.359591 0.619919 -31.00000 -1.20000 H59B 2 0.780213 0.357289 0.669839 -31.00000 -1.20000 AFIX 0 HKLF 4 REM shelxt_a.res in P-1 REM wR2 = 0.0788, GooF = S = 1.062, Restrained GooF = 1.037 for all data REM R1 = 0.0310 for 9957 Fo > 4sig(Fo) and 0.0313 for all 10098 data REM 796 parameters refined using 705 restraints END WGHT 0.0358 2.7339 REM Highest difference peak 1.562, deepest hole -0.713, 1-sigma level 0.057 Q1 1 0.4331 0.4601 0.3311 11.00000 0.05 1.56 Q2 1 0.7149 0.6827 0.3142 11.00000 0.05 0.71 Q3 1 -0.0803 0.0722 0.1948 11.00000 0.05 0.47 Q4 1 0.7484 0.6275 0.4413 11.00000 0.05 0.45 Q5 1 0.4019 0.3870 0.3540 11.00000 0.05 0.44 ; _shelx_res_checksum 12191 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Ru Ru 0.47150(2) 0.23832(2) 0.23296(2) 0.01972(5) Uani 1 1 d . . . . . P1 P 0.37323(4) 0.04142(4) 0.17374(3) 0.02097(10) Uani 1 1 d . . . . . P2 P 0.50185(4) 0.24902(4) 0.10902(3) 0.01976(10) Uani 1 1 d . . . . . O3 O 0.56919(12) 0.43099(12) 0.29175(9) 0.0266(3) Uani 1 1 d . . . . . O4 O 0.47736(16) 0.46188(17) 0.39042(12) 0.0511(5) Uani 1 1 d . . . . . O5 O 0.48627(13) 0.22738(13) 0.36010(9) 0.0286(3) Uani 1 1 d . . . . . O6 O 0.62364(12) 0.25150(13) 0.29153(9) 0.0260(3) Uani 1 1 d . . . . . C1 C 0.45701(18) 0.09928(17) 0.04060(12) 0.0234(4) Uani 1 1 d . . . . . H1A H 0.440367 0.096139 -0.017416 0.028 Uiso 1 1 calc R U . . . H1B H 0.520760 0.081809 0.048513 0.028 Uiso 1 1 calc R U . . . C2 C 0.34764(18) 0.00683(18) 0.06073(12) 0.0257(4) Uani 1 1 d . . . . . H2A H 0.332829 -0.074816 0.034755 0.031 Uiso 1 1 calc R U . . . H2B H 0.278773 0.010893 0.039833 0.031 Uiso 1 1 calc R U . . . C3 C 0.43840(19) -0.04704(18) 0.19253(12) 0.0256(4) Uani 1 1 d . . . . . C4 C 0.5568(2) -0.0029(2) 0.19299(13) 0.0304(5) Uani 1 1 d . . . . . H4 H 0.603442 0.074684 0.188012 0.036 Uiso 1 1 calc R U . . . C5 C 0.6071(2) -0.0714(2) 0.20067(15) 0.0378(5) Uani 1 1 d . . . . . H5 H 0.687600 -0.040900 0.200314 0.045 Uiso 1 1 calc R U . . . C6 C 0.5402(3) -0.1839(3) 0.20884(15) 0.0430(6) Uani 1 1 d . . . . . H6 H 0.574312 -0.231411 0.212633 0.052 Uiso 1 1 calc R U . . . C7 C 0.4240(3) -0.2272(2) 0.21148(16) 0.0437(6) Uani 1 1 d . . . . . H7 H 0.378887 -0.303351 0.218966 0.052 Uiso 1 1 calc R U . . . C8 C 0.3729(2) -0.1593(2) 0.20317(14) 0.0341(5) Uani 1 1 d . . . . . H8 H 0.292736 -0.189636 0.204775 0.041 Uiso 1 1 calc R U . . . C9 C 0.22764(18) -0.04145(18) 0.19260(13) 0.0261(4) Uani 1 1 d . . . . . C10 C 0.1346(2) -0.1374(2) 0.13078(15) 0.0332(5) Uani 1 1 d . . . . . H10 H 0.146330 -0.159446 0.076971 0.040 Uiso 1 1 calc R U . . . C11 C 0.0255(2) -0.2003(2) 0.14758(16) 0.0418(6) Uani 1 1 d . . . . . H11 H -0.037442 -0.265054 0.105235 0.050 Uiso 1 1 calc R U . . . C12 C 0.0079(2) -0.1693(2) 0.22542(18) 0.0466(6) Uani 1 1 d . . . . . H12 H -0.066879 -0.213292 0.236928 0.056 Uiso 1 1 calc R U . . . C13 C 0.0991(2) -0.0739(2) 0.28712(17) 0.0455(6) Uani 1 1 d . . . . . H13 H 0.086559 -0.052302 0.340740 0.055 Uiso 1 1 calc R U . . . C14 C 0.2088(2) -0.0097(2) 0.27076(15) 0.0354(5) Uani 1 1 d . . . . . H14 H 0.271022 0.055883 0.313106 0.042 Uiso 1 1 calc R U . . . C15 C 0.65175(17) 0.33703(17) 0.09721(13) 0.0234(4) Uani 1 1 d . . . . . C16 C 0.74150(19) 0.41595(19) 0.16607(14) 0.0293(4) Uani 1 1 d . . . . . H16 H 0.725216 0.423903 0.219419 0.035 Uiso 1 1 calc R U . . . C17 C 0.8551(2) 0.4831(2) 0.15636(16) 0.0370(5) Uani 1 1 d . . . . . H17 H 0.915890 0.538342 0.203225 0.044 Uiso 1 1 calc R U . . . C18 C 0.8803(2) 0.4702(2) 0.07953(17) 0.0379(5) Uani 1 1 d . . . . . H18 H 0.958272 0.515829 0.073656 0.045 Uiso 1 1 calc R U . . . C19 C 0.7916(2) 0.3905(2) 0.01052(16) 0.0361(5) Uani 1 1 d . . . . . H19 H 0.808948 0.381036 -0.042487 0.043 Uiso 1 1 calc R U . . . C20 C 0.6777(2) 0.32478(19) 0.01937(14) 0.0294(4) Uani 1 1 d . . . . . H20 H 0.616882 0.271097 -0.027821 0.035 Uiso 1 1 calc R U . . . C21 C 0.42499(17) 0.30393(17) 0.05462(12) 0.0224(4) Uani 1 1 d . . . . . C22 C 0.4443(2) 0.41790(19) 0.09243(14) 0.0303(5) Uani 1 1 d . . . . . H22 H 0.496512 0.464378 0.144448 0.036 Uiso 1 1 calc R U . . . C23 C 0.3875(2) 0.4637(2) 0.05449(16) 0.0369(5) Uani 1 1 d . . . . . H23 H 0.401989 0.541893 0.080370 0.044 Uiso 1 1 calc R U . . . C24 C 0.3103(2) 0.3968(2) -0.02050(16) 0.0366(5) Uani 1 1 d . . . . . H24 H 0.271902 0.428693 -0.046372 0.044 Uiso 1 1 calc R U . . . C25 C 0.2893(2) 0.2830(2) -0.05775(16) 0.0388(5) Uani 1 1 d . . . . . H25 H 0.235488 0.236155 -0.109139 0.047 Uiso 1 1 calc R U . . . C26 C 0.3464(2) 0.2370(2) -0.02034(14) 0.0321(5) Uani 1 1 d . . . . . H26 H 0.331462 0.158649 -0.046433 0.038 Uiso 1 1 calc R U . . . O1 O 0.31430(16) 0.23307(17) 0.19471(12) 0.0249(4) Uani 0.871(2) 1 d D U P A 1 O2 O 0.28760(15) 0.28769(17) 0.32073(11) 0.0325(4) Uani 0.871(2) 1 d D U P A 1 C27 C 0.2550(2) 0.2519(2) 0.24392(15) 0.0255(5) Uani 0.871(2) 1 d D U P A 1 C28 C 0.1384(2) 0.2345(2) 0.20737(15) 0.0252(5) Uani 0.871(2) 1 d D U P A 1 C29 C 0.0487(2) 0.1837(3) 0.25922(17) 0.0348(6) Uani 0.871(2) 1 d D U P A 1 H29A H 0.080031 0.236291 0.316872 0.042 Uiso 0.871(2) 1 calc R U P A 1 H29B H 0.033645 0.103239 0.258363 0.042 Uiso 0.871(2) 1 calc R U P A 1 C30 C -0.0665(3) 0.1750(3) 0.2247(2) 0.0416(8) Uani 0.871(2) 1 d D U P A 1 H30 H -0.125421 0.140299 0.257913 0.050 Uiso 0.871(2) 1 calc R U P A 1 C31 C -0.0426(3) 0.2998(3) 0.2288(2) 0.0476(8) Uani 0.871(2) 1 d D U P A 1 H31A H -0.116241 0.295356 0.207396 0.057 Uiso 0.871(2) 1 calc R U P A 1 H31B H -0.012588 0.351784 0.286639 0.057 Uiso 0.871(2) 1 calc R U P A 1 C32 C 0.0460(3) 0.3528(3) 0.1786(2) 0.0437(8) Uani 0.871(2) 1 d D U P A 1 H32 H 0.060870 0.434505 0.181355 0.052 Uiso 0.871(2) 1 calc R U P A 1 C33 C 0.1609(2) 0.3610(2) 0.21121(18) 0.0362(6) Uani 0.871(2) 1 d D U P A 1 H33A H 0.193908 0.414302 0.268658 0.043 Uiso 0.871(2) 1 calc R U P A 1 H33B H 0.218192 0.395594 0.177732 0.043 Uiso 0.871(2) 1 calc R U P A 1 C34 C 0.0900(2) 0.1553(2) 0.11764(16) 0.0332(6) Uani 0.871(2) 1 d D U P A 1 H34A H 0.147571 0.189800 0.084332 0.040 Uiso 0.871(2) 1 calc R U P A 1 H34B H 0.076123 0.074316 0.113676 0.040 Uiso 0.871(2) 1 calc R U P A 1 C35 C -0.1139(3) 0.0953(3) 0.1348(2) 0.0431(8) Uani 0.871(2) 1 d D U P A 1 H35A H -0.131231 0.013427 0.131640 0.052 Uiso 0.871(2) 1 calc R U P A 1 H35B H -0.187424 0.090284 0.112527 0.052 Uiso 0.871(2) 1 calc R U P A 1 C36 C -0.0025(3) 0.2713(3) 0.0886(2) 0.0475(8) Uani 0.871(2) 1 d D U P A 1 H36A H -0.076385 0.265801 0.066375 0.057 Uiso 0.871(2) 1 calc R U P A 1 H36B H 0.054363 0.305889 0.054856 0.057 Uiso 0.871(2) 1 calc R U P A 1 C37 C -0.0248(2) 0.1465(3) 0.08441(17) 0.0392(7) Uani 0.871(2) 1 d D U P A 1 H37 H -0.056433 0.093868 0.026037 0.047 Uiso 0.871(2) 1 calc R U P A 1 O1A O 0.3239(13) 0.2469(14) 0.2282(8) 0.0249(4) Uani 0.129(2) 1 d D U P A 2 O2A O 0.2209(8) 0.1186(8) 0.1053(6) 0.019(2) Uani 0.129(2) 1 d D U P A 2 C27A C 0.2321(11) 0.1900(10) 0.1710(7) 0.016(2) Uani 0.129(2) 1 d D U P A 2 C28A C 0.1280(13) 0.2087(15) 0.1803(10) 0.0252(5) Uani 0.129(2) 1 d D U P A 2 C29A C 0.0106(14) 0.0921(16) 0.1454(14) 0.062(4) Uani 0.129(2) 1 d D U P A 2 H29C H 0.007831 0.033003 0.172239 0.075 Uiso 0.129(2) 1 calc R U P A 2 H29D H 0.002533 0.058715 0.085790 0.075 Uiso 0.129(2) 1 calc R U P A 2 C30A C -0.0932(18) 0.114(2) 0.1595(14) 0.054(5) Uani 0.129(2) 1 d D U P A 2 H30A H -0.169909 0.037476 0.135795 0.064 Uiso 0.129(2) 1 calc R U P A 2 C31A C -0.078(2) 0.163(2) 0.2520(14) 0.055(5) Uani 0.129(2) 1 d D U P A 2 H31C H -0.145648 0.171670 0.263342 0.066 Uiso 0.129(2) 1 calc R U P A 2 H31D H -0.075754 0.105642 0.278866 0.066 Uiso 0.129(2) 1 calc R U P A 2 C32A C 0.0329(14) 0.2822(16) 0.2870(10) 0.040(3) Uani 0.129(2) 1 d D U P A 2 H32A H 0.040476 0.316878 0.346977 0.048 Uiso 0.129(2) 1 calc R U P A 2 C33A C 0.1367(14) 0.2654(18) 0.2721(10) 0.041(3) Uani 0.129(2) 1 d D U P A 2 H33C H 0.141230 0.213647 0.303593 0.049 Uiso 0.129(2) 1 calc R U P A 2 H33D H 0.209852 0.344232 0.293144 0.049 Uiso 0.129(2) 1 calc R U P A 2 C34A C 0.1364(17) 0.3043(19) 0.1413(14) 0.055(4) Uani 0.129(2) 1 d D U P A 2 H34C H 0.209858 0.380991 0.169006 0.066 Uiso 0.129(2) 1 calc R U P A 2 H34D H 0.137757 0.279098 0.082542 0.066 Uiso 0.129(2) 1 calc R U P A 2 C35A C -0.0813(19) 0.205(2) 0.1143(14) 0.075(5) Uani 0.129(2) 1 d D U P A 2 H35C H -0.085846 0.171596 0.055432 0.090 Uiso 0.129(2) 1 calc R U P A 2 H35D H -0.147110 0.220215 0.118389 0.090 Uiso 0.129(2) 1 calc R U P A 2 C36A C 0.031(2) 0.3653(19) 0.2394(13) 0.059(4) Uani 0.129(2) 1 d D U P A 2 H36C H -0.040451 0.370835 0.243166 0.070 Uiso 0.129(2) 1 calc R U P A 2 H36D H 0.099522 0.446552 0.264916 0.070 Uiso 0.129(2) 1 calc R U P A 2 C37A C 0.0315(19) 0.321(2) 0.1496(14) 0.052(4) Uani 0.129(2) 1 d D U P A 2 H37A H 0.034536 0.379981 0.121343 0.063 Uiso 0.129(2) 1 calc R U P A 2 C38 C 0.5613(2) 0.49525(19) 0.35180(14) 0.0316(5) Uani 1 1 d . . . . . C39 C 0.6568(2) 0.62514(19) 0.39060(14) 0.0314(5) Uani 1 1 d . . . . . C40 C 0.6113(2) 0.7006(2) 0.36425(16) 0.0408(6) Uani 1 1 d . . . . . H40A H 0.538423 0.684613 0.383478 0.049 Uiso 1 1 calc R U . . . H40B H 0.593188 0.678676 0.303586 0.049 Uiso 1 1 calc R U . . . C41 C 0.7043(3) 0.8344(2) 0.40105(17) 0.0486(7) Uani 1 1 d . . . . . H41 H 0.675264 0.884133 0.383558 0.058 Uiso 1 1 calc R U . . . C42 C 0.7295(3) 0.8661(2) 0.49416(18) 0.0524(7) Uani 1 1 d . . . . . H42A H 0.656607 0.848845 0.513648 0.063 Uiso 1 1 calc R U . . . H42B H 0.786846 0.952663 0.518705 0.063 Uiso 1 1 calc R U . . . C43 C 0.7780(3) 0.7941(2) 0.52159(16) 0.0486(7) Uani 1 1 d . . . . . H43 H 0.795672 0.817049 0.582921 0.058 Uiso 1 1 calc R U . . . C44 C 0.6827(3) 0.6601(2) 0.48559(16) 0.0435(6) Uani 1 1 d . . . . . H44A H 0.610526 0.645848 0.505314 0.052 Uiso 1 1 calc R U . . . H44B H 0.709983 0.610445 0.503917 0.052 Uiso 1 1 calc R U . . . C45 C 0.7687(2) 0.6490(2) 0.36155(17) 0.0425(6) Uani 1 1 d . . . . . H45A H 0.753021 0.626830 0.300861 0.051 Uiso 1 1 calc R U . . . H45B H 0.797317 0.599455 0.378538 0.051 Uiso 1 1 calc R U . . . C46 C 0.8161(3) 0.8559(2) 0.37048(19) 0.0546(8) Uani 1 1 d . . . . . H46A H 0.798823 0.832312 0.309733 0.066 Uiso 1 1 calc R U . . . H46B H 0.875883 0.942203 0.391718 0.066 Uiso 1 1 calc R U . . . C47 C 0.8875(3) 0.8155(3) 0.4912(2) 0.0556(8) Uani 1 1 d . . . . . H47A H 0.949172 0.900694 0.515621 0.067 Uiso 1 1 calc R U . . . H47B H 0.916075 0.766136 0.508532 0.067 Uiso 1 1 calc R U . . . C48 C 0.8635(3) 0.7838(2) 0.39910(19) 0.0508(7) Uani 1 1 d . . . . . H48 H 0.936897 0.799594 0.379569 0.061 Uiso 1 1 calc R U . . . C49 C 0.58769(18) 0.24407(18) 0.35797(13) 0.0262(4) Uani 1 1 d . . . . . C50 C 0.66511(19) 0.25387(19) 0.43212(13) 0.0286(4) Uani 1 1 d . . . . . C51 C 0.6191(3) 0.1279(3) 0.4369(2) 0.0364(8) Uani 0.745(4) 1 d . . P B 1 H51A H 0.622796 0.077191 0.386182 0.044 Uiso 0.745(4) 1 calc R U P B 1 H51B H 0.536518 0.092519 0.441882 0.044 Uiso 0.745(4) 1 calc R U P B 1 C52 C 0.6936(4) 0.1323(4) 0.5117(3) 0.0453(9) Uani 0.745(4) 1 d . . P B 1 H52 H 0.662080 0.049799 0.516352 0.054 Uiso 0.745(4) 1 calc R U P B 1 C53 C 0.8150(7) 0.1801(6) 0.5007(5) 0.0563(16) Uani 0.745(4) 1 d . . P B 1 H53A H 0.815875 0.127603 0.449665 0.068 Uiso 0.745(4) 1 calc R U P B 1 H53B H 0.862796 0.178942 0.547238 0.068 Uiso 0.745(4) 1 calc R U P B 1 C54 C 0.8689(4) 0.3059(5) 0.4960(3) 0.0544(11) Uani 0.745(4) 1 d . . P B 1 H54 H 0.951679 0.336922 0.489942 0.065 Uiso 0.745(4) 1 calc R U P B 1 C55 C 0.7935(3) 0.3048(4) 0.4213(3) 0.0501(10) Uani 0.745(4) 1 d . . P B 1 H55A H 0.825482 0.387140 0.417885 0.060 Uiso 0.745(4) 1 calc R U P B 1 H55B H 0.795824 0.254483 0.369726 0.060 Uiso 0.745(4) 1 calc R U P B 1 C56 C 0.6595(5) 0.3329(4) 0.5092(2) 0.0543(12) Uani 0.745(4) 1 d . . P B 1 H56A H 0.577721 0.299704 0.515899 0.065 Uiso 0.745(4) 1 calc R U P B 1 H56B H 0.688467 0.414529 0.505162 0.065 Uiso 0.745(4) 1 calc R U P B 1 C57 C 0.6858(12) 0.2139(10) 0.5892(6) 0.064(3) Uani 0.745(4) 1 d . . P B 1 H57A H 0.603006 0.182321 0.592919 0.077 Uiso 0.745(4) 1 calc R U P B 1 H57B H 0.728530 0.214068 0.639048 0.077 Uiso 0.745(4) 1 calc R U P B 1 C58 C 0.8626(6) 0.3891(5) 0.5728(4) 0.081(2) Uani 0.745(4) 1 d . . P B 1 H58A H 0.913578 0.397887 0.621982 0.097 Uiso 0.745(4) 1 calc R U P B 1 H58B H 0.891149 0.469414 0.566250 0.097 Uiso 0.745(4) 1 calc R U P B 1 C59 C 0.7373(9) 0.3377(8) 0.5844(4) 0.071(2) Uani 0.745(4) 1 d . . P B 1 H59 H 0.735429 0.390330 0.635689 0.085 Uiso 0.745(4) 1 calc R U P B 1 C51A C 0.7322(9) 0.1890(11) 0.4120(6) 0.043(3) Uani 0.255(4) 1 d . U P B 2 H51C H 0.775469 0.215064 0.369298 0.051 Uiso 0.255(4) 1 calc R U P B 2 H51D H 0.676526 0.101735 0.389796 0.051 Uiso 0.255(4) 1 calc R U P B 2 C52A C 0.8273(18) 0.218(2) 0.4966(14) 0.055(5) Uani 0.255(4) 1 d . U P B 2 H52A H 0.883062 0.189078 0.485657 0.066 Uiso 0.255(4) 1 calc R U P B 2 C53A C 0.8842(15) 0.3504(18) 0.5343(13) 0.0563(16) Uani 0.255(4) 1 d . U P B 2 H53C H 0.948252 0.374691 0.580690 0.068 Uiso 0.255(4) 1 calc R U P B 2 H53D H 0.921281 0.387918 0.492986 0.068 Uiso 0.255(4) 1 calc R U P B 2 C54A C 0.8158(17) 0.4043(14) 0.5651(11) 0.063(4) Uani 0.255(4) 1 d . U P B 2 H54A H 0.866815 0.491349 0.596300 0.075 Uiso 0.255(4) 1 calc R U P B 2 C55A C 0.7401(12) 0.3834(9) 0.4795(7) 0.059(4) Uani 0.255(4) 1 d . U P B 2 H55C H 0.689879 0.418579 0.490344 0.071 Uiso 0.255(4) 1 calc R U P B 2 H55D H 0.793525 0.425316 0.446125 0.071 Uiso 0.255(4) 1 calc R U P B 2 C56A C 0.5871(9) 0.1905(10) 0.4938(6) 0.039(2) Uani 0.255(4) 1 d . U P B 2 H56C H 0.528117 0.105873 0.463752 0.046 Uiso 0.255(4) 1 calc R U P B 2 H56D H 0.545437 0.232181 0.515017 0.046 Uiso 0.255(4) 1 calc R U P B 2 C57A C 0.674(3) 0.197(2) 0.5706(16) 0.046(5) Uani 0.255(4) 1 d . U P B 2 H57C H 0.626054 0.152958 0.606460 0.055 Uiso 0.255(4) 1 calc R U P B 2 C58A C 0.7427(14) 0.1580(12) 0.5499(9) 0.053(3) Uani 0.255(4) 1 d . U P B 2 H58C H 0.693971 0.071396 0.519844 0.064 Uiso 0.255(4) 1 calc R U P B 2 H58D H 0.790143 0.166202 0.600828 0.064 Uiso 0.255(4) 1 calc R U P B 2 C59A C 0.735(2) 0.337(2) 0.6142(12) 0.063(5) Uani 0.255(4) 1 d . U P B 2 H59A H 0.675068 0.359591 0.619919 0.075 Uiso 0.255(4) 1 calc R U P B 2 H59B H 0.780213 0.357289 0.669839 0.075 Uiso 0.255(4) 1 calc R U P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.01760(8) 0.01707(8) 0.01794(8) 0.00063(5) 0.00050(5) 0.00645(6) P1 0.0206(2) 0.0170(2) 0.0197(2) 0.00262(18) -0.00003(18) 0.00727(18) P2 0.0203(2) 0.0166(2) 0.0199(2) 0.00273(18) 0.00223(18) 0.00909(18) O3 0.0239(7) 0.0185(7) 0.0251(7) -0.0024(6) 0.0035(6) 0.0057(6) O4 0.0388(10) 0.0399(10) 0.0488(11) -0.0033(8) 0.0158(8) 0.0072(8) O5 0.0255(7) 0.0323(8) 0.0224(7) 0.0059(6) 0.0016(6) 0.0121(6) O6 0.0221(7) 0.0276(7) 0.0223(7) 0.0035(6) -0.0001(5) 0.0106(6) C1 0.0283(10) 0.0191(9) 0.0215(9) 0.0028(7) 0.0033(8) 0.0130(8) C2 0.0283(10) 0.0199(9) 0.0205(10) 0.0026(8) -0.0011(8) 0.0085(8) C3 0.0327(11) 0.0244(10) 0.0188(9) 0.0039(8) 0.0017(8) 0.0157(9) C4 0.0320(11) 0.0302(11) 0.0251(10) 0.0034(9) -0.0002(9) 0.0160(9) C5 0.0413(13) 0.0466(14) 0.0303(12) 0.0067(10) 0.0010(10) 0.0292(12) C6 0.0639(17) 0.0520(15) 0.0337(13) 0.0161(11) 0.0089(12) 0.0440(14) C7 0.0671(18) 0.0384(13) 0.0405(14) 0.0214(11) 0.0173(13) 0.0332(13) C8 0.0431(13) 0.0316(11) 0.0325(12) 0.0130(9) 0.0102(10) 0.0210(10) C9 0.0229(10) 0.0204(9) 0.0292(11) 0.0066(8) 0.0020(8) 0.0076(8) C10 0.0278(11) 0.0272(11) 0.0308(12) 0.0042(9) 0.0004(9) 0.0064(9) C11 0.0279(12) 0.0329(12) 0.0407(14) 0.0046(10) -0.0018(10) 0.0019(10) C12 0.0280(12) 0.0404(14) 0.0507(16) 0.0121(12) 0.0098(11) 0.0026(11) C13 0.0370(13) 0.0413(14) 0.0370(14) 0.0070(11) 0.0137(11) 0.0055(11) C14 0.0297(11) 0.0290(11) 0.0305(12) 0.0042(9) 0.0036(9) 0.0048(9) C15 0.0228(9) 0.0203(9) 0.0291(10) 0.0075(8) 0.0057(8) 0.0125(8) C16 0.0259(10) 0.0271(10) 0.0318(11) 0.0052(9) 0.0038(9) 0.0133(9) C17 0.0241(11) 0.0336(12) 0.0459(14) 0.0073(10) 0.0020(10) 0.0121(9) C18 0.0254(11) 0.0356(12) 0.0576(16) 0.0187(11) 0.0158(11) 0.0163(10) C19 0.0376(13) 0.0368(12) 0.0424(13) 0.0167(10) 0.0193(11) 0.0219(11) C20 0.0305(11) 0.0273(10) 0.0314(11) 0.0092(9) 0.0083(9) 0.0152(9) C21 0.0199(9) 0.0208(9) 0.0264(10) 0.0078(8) 0.0058(8) 0.0100(8) C22 0.0323(11) 0.0238(10) 0.0322(11) 0.0051(9) 0.0028(9) 0.0145(9) C23 0.0410(13) 0.0263(11) 0.0482(14) 0.0116(10) 0.0089(11) 0.0208(10) C24 0.0333(12) 0.0374(12) 0.0492(14) 0.0224(11) 0.0079(10) 0.0218(10) C25 0.0369(13) 0.0365(12) 0.0393(13) 0.0090(10) -0.0050(10) 0.0188(11) C26 0.0340(12) 0.0254(10) 0.0327(12) 0.0040(9) -0.0018(9) 0.0154(9) O1 0.0214(9) 0.0254(9) 0.0260(10) 0.0057(9) 0.0027(9) 0.0119(7) O2 0.0218(8) 0.0391(10) 0.0239(9) 0.0036(7) 0.0017(7) 0.0091(8) C27 0.0227(11) 0.0204(11) 0.0264(12) 0.0042(9) 0.0022(9) 0.0073(9) C28 0.0217(10) 0.0268(13) 0.0212(14) 0.0018(10) 0.0013(10) 0.0109(10) C29 0.0254(13) 0.0400(14) 0.0326(14) 0.0080(11) 0.0040(10) 0.0135(11) C30 0.0283(15) 0.0546(19) 0.0325(17) 0.0045(15) 0.0032(13) 0.0186(13) C31 0.0417(17) 0.0556(19) 0.0415(16) -0.0089(14) -0.0056(13) 0.0343(16) C32 0.0488(18) 0.0370(16) 0.044(2) -0.0026(14) -0.0048(14) 0.0293(15) C33 0.0347(14) 0.0289(13) 0.0388(15) 0.0038(11) 0.0005(11) 0.0156(11) C34 0.0320(13) 0.0358(13) 0.0258(13) -0.0028(10) -0.0020(10) 0.0195(11) C35 0.0252(15) 0.0477(18) 0.0372(18) -0.0077(14) -0.0087(12) 0.0154(14) C36 0.0496(18) 0.0563(19) 0.0392(17) 0.0066(14) -0.0040(14) 0.0344(16) C37 0.0363(14) 0.0468(16) 0.0274(13) -0.0045(11) -0.0057(11) 0.0247(13) O1A 0.0214(9) 0.0254(9) 0.0260(10) 0.0057(9) 0.0027(9) 0.0119(7) O2A 0.015(5) 0.020(5) 0.020(5) -0.003(4) -0.001(4) 0.012(4) C27A 0.020(6) 0.007(5) 0.013(5) -0.003(4) 0.001(4) 0.004(5) C28A 0.0217(10) 0.0268(13) 0.0212(14) 0.0018(10) 0.0013(10) 0.0109(10) C29A 0.040(6) 0.050(6) 0.068(8) -0.012(6) 0.019(6) 0.014(5) C30A 0.033(7) 0.057(7) 0.053(8) -0.005(6) 0.014(7) 0.018(6) C31A 0.047(7) 0.052(7) 0.057(7) 0.003(6) 0.023(7) 0.023(6) C32A 0.032(6) 0.052(7) 0.037(6) -0.002(5) 0.006(5) 0.030(5) C33A 0.034(6) 0.059(7) 0.037(5) 0.005(5) 0.011(5) 0.033(5) C34A 0.058(7) 0.065(7) 0.058(7) 0.024(6) 0.011(6) 0.042(5) C35A 0.065(7) 0.084(8) 0.063(7) 0.012(6) 0.014(7) 0.033(6) C36A 0.057(8) 0.059(7) 0.068(7) 0.012(6) 0.011(6) 0.039(6) C37A 0.053(7) 0.061(7) 0.058(7) 0.019(6) 0.008(7) 0.039(5) C38 0.0290(11) 0.0238(10) 0.0354(12) 0.0044(9) 0.0095(9) 0.0101(9) C39 0.0354(12) 0.0195(10) 0.0297(11) -0.0006(8) 0.0053(9) 0.0106(9) C40 0.0460(14) 0.0313(12) 0.0352(13) 0.0039(10) -0.0011(11) 0.0165(11) C41 0.0670(18) 0.0309(12) 0.0410(15) 0.0042(11) -0.0070(13) 0.0253(13) C42 0.074(2) 0.0309(13) 0.0416(15) 0.0009(11) -0.0029(14) 0.0254(14) C43 0.0696(19) 0.0336(13) 0.0294(13) 0.0027(10) -0.0051(12) 0.0216(13) C44 0.0585(17) 0.0319(12) 0.0345(13) 0.0074(10) 0.0049(12) 0.0208(12) C45 0.0354(13) 0.0289(12) 0.0486(15) 0.0045(11) 0.0058(11) 0.0092(10) C46 0.0497(16) 0.0357(14) 0.0497(17) 0.0159(12) -0.0029(13) 0.0007(12) C47 0.0513(17) 0.0377(14) 0.0581(18) 0.0088(13) -0.0105(14) 0.0135(13) C48 0.0433(15) 0.0311(13) 0.0590(18) 0.0094(12) 0.0054(13) 0.0074(11) C49 0.0245(10) 0.0215(9) 0.0240(10) 0.0018(8) -0.0009(8) 0.0084(8) C50 0.0292(11) 0.0244(10) 0.0252(11) 0.0053(8) -0.0020(8) 0.0104(9) C51 0.0371(17) 0.0278(15) 0.0407(18) 0.0128(13) 0.0050(14) 0.0133(13) C52 0.052(2) 0.038(2) 0.050(3) 0.0231(19) 0.009(2) 0.0224(18) C53 0.052(3) 0.045(3) 0.064(3) 0.022(2) 0.000(2) 0.018(2) C54 0.042(2) 0.048(3) 0.054(3) 0.019(2) -0.002(2) 0.010(2) C55 0.0281(17) 0.056(2) 0.055(2) 0.0313(19) -0.0028(15) 0.0079(16) C56 0.087(3) 0.047(2) 0.0292(18) -0.0042(16) -0.0117(19) 0.044(2) C57 0.090(6) 0.082(7) 0.028(4) 0.014(4) 0.011(4) 0.052(5) C58 0.088(4) 0.035(2) 0.078(4) -0.007(2) -0.051(4) 0.021(3) C59 0.121(6) 0.070(4) 0.032(3) 0.001(3) -0.002(4) 0.064(4) C51A 0.043(5) 0.068(6) 0.033(5) 0.017(4) 0.006(4) 0.040(5) C52A 0.040(7) 0.068(11) 0.057(8) 0.016(7) 0.020(5) 0.027(7) C53A 0.052(3) 0.045(3) 0.064(3) 0.022(2) 0.000(2) 0.018(2) C54A 0.061(7) 0.043(6) 0.068(8) 0.020(6) -0.006(6) 0.016(6) C55A 0.070(7) 0.030(5) 0.045(6) 0.016(4) -0.028(5) 0.005(4) C56A 0.037(5) 0.051(5) 0.025(4) 0.018(4) 0.005(3) 0.019(4) C57A 0.045(7) 0.031(6) 0.032(10) 0.005(7) 0.002(7) 0.000(5) C58A 0.064(7) 0.052(6) 0.041(6) 0.016(5) -0.009(5) 0.029(5) C59A 0.073(8) 0.061(8) 0.051(9) 0.019(8) 0.011(7) 0.032(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 8 -4 -4 0.1436 1 2 -11 0.1848 -7 5 -5 0.1095 -9 5 2 0.1269 1 -3 11 0.1286 7 -5 5 0.1342 -3 5 7 0.1462 2 7 -2 0.1368 5 2 -9 0.1542 4 -3 -9 0.1710 6 0 3 0.1222 8 -5 2 0.1284 6 -8 -2 0.1245 2 -7 8 0.0965 0 -7 7 0.0727 -6 -3 3 0.0837 3 4 3 0.1016 -1 3 9 0.1314 -8 1 -1 0.0676 -5 8 -7 0.1375 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 O1A Ru O6 155.2(4) . . ? O6 Ru O1 170.16(6) . . ? O1A Ru O3 87.8(4) . . ? O6 Ru O3 82.25(6) . . ? O1 Ru O3 94.08(6) . . ? O1A Ru P2 99.6(4) . . ? O6 Ru P2 103.85(4) . . ? O1 Ru P2 85.52(5) . . ? O3 Ru P2 94.93(4) . . ? O1A Ru P1 92.7(4) . . ? O6 Ru P1 97.13(4) . . ? O1 Ru P1 86.52(5) . . ? O3 Ru P1 179.37(4) . . ? P2 Ru P1 85.320(18) . . ? O1A Ru O5 95.9(4) . . ? O6 Ru O5 60.67(6) . . ? O1 Ru O5 110.03(6) . . ? O3 Ru O5 84.92(6) . . ? P2 Ru O5 164.44(4) . . ? P1 Ru O5 94.68(4) . . ? O1A Ru C49 125.5(4) . . ? O6 Ru C49 30.49(6) . . ? O1 Ru C49 140.05(7) . . ? O3 Ru C49 81.58(6) . . ? P2 Ru C49 134.33(5) . . ? P1 Ru C49 97.83(5) . . ? O5 Ru C49 30.22(6) . . ? C9 P1 C3 102.27(10) . . ? C9 P1 C2 103.80(10) . . ? C3 P1 C2 102.62(9) . . ? C9 P1 Ru 116.79(7) . . ? C3 P1 Ru 119.49(7) . . ? C2 P1 Ru 109.92(7) . . ? C21 P2 C15 102.14(9) . . ? C21 P2 C1 105.32(9) . . ? C15 P2 C1 101.52(9) . . ? C21 P2 Ru 117.33(7) . . ? C15 P2 Ru 118.87(7) . . ? C1 P2 Ru 109.78(7) . . ? C38 O3 Ru 132.31(14) . . ? C49 O5 Ru 87.76(12) . . ? C49 O6 Ru 92.81(12) . . ? C2 C1 P2 108.74(14) . . ? C2 C1 H1A 109.9 . . ? P2 C1 H1A 109.9 . . ? C2 C1 H1B 109.9 . . ? P2 C1 H1B 109.9 . . ? H1A C1 H1B 108.3 . . ? C1 C2 P1 107.51(13) . . ? C1 C2 H2A 110.2 . . ? P1 C2 H2A 110.2 . . ? C1 C2 H2B 110.2 . . ? P1 C2 H2B 110.2 . . ? H2A C2 H2B 108.5 . . ? C8 C3 C4 118.6(2) . . ? C8 C3 P1 122.38(17) . . ? C4 C3 P1 118.98(16) . . ? C5 C4 C3 120.6(2) . . ? C5 C4 H4 119.7 . . ? C3 C4 H4 119.7 . . ? C6 C5 C4 120.1(2) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C7 C6 C5 120.1(2) . . ? C7 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C6 C7 C8 120.1(2) . . ? C6 C7 H7 120.0 . . ? C8 C7 H7 120.0 . . ? C7 C8 C3 120.5(2) . . ? C7 C8 H8 119.8 . . ? C3 C8 H8 119.8 . . ? C14 C9 C10 119.1(2) . . ? C14 C9 P1 119.08(16) . . ? C10 C9 P1 121.78(17) . . ? C11 C10 C9 120.4(2) . . ? C11 C10 H10 119.8 . . ? C9 C10 H10 119.8 . . ? C12 C11 C10 120.2(2) . . ? C12 C11 H11 119.9 . . ? C10 C11 H11 119.9 . . ? C11 C12 C13 120.1(2) . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C12 C13 C14 120.2(2) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C9 C14 C13 120.1(2) . . ? C9 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C16 C15 C20 119.4(2) . . ? C16 C15 P2 120.18(16) . . ? C20 C15 P2 120.45(16) . . ? C17 C16 C15 119.7(2) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C18 C17 C16 120.7(2) . . ? C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C17 C18 C19 120.0(2) . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C20 C19 C18 119.8(2) . . ? C20 C19 H19 120.1 . . ? C18 C19 H19 120.1 . . ? C19 C20 C15 120.4(2) . . ? C19 C20 H20 119.8 . . ? C15 C20 H20 119.8 . . ? C26 C21 C22 118.69(19) . . ? C26 C21 P2 123.54(16) . . ? C22 C21 P2 117.74(16) . . ? C23 C22 C21 120.3(2) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C24 C23 C22 120.5(2) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C25 119.5(2) . . ? C23 C24 H24 120.2 . . ? C25 C24 H24 120.2 . . ? C24 C25 C26 120.2(2) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C21 C26 C25 120.7(2) . . ? C21 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? C27 O1 Ru 123.09(17) . . ? O2 C27 O1 124.5(2) . . ? O2 C27 C28 118.0(2) . . ? O1 C27 C28 117.4(2) . . ? C27 C28 C34 113.1(2) . . ? C27 C28 C29 110.6(2) . . ? C34 C28 C29 110.2(2) . . ? C27 C28 C33 106.2(2) . . ? C34 C28 C33 108.4(2) . . ? C29 C28 C33 108.1(2) . . ? C28 C29 C30 109.9(2) . . ? C28 C29 H29A 109.7 . . ? C30 C29 H29A 109.7 . . ? C28 C29 H29B 109.7 . . ? C30 C29 H29B 109.7 . . ? H29A C29 H29B 108.2 . . ? C31 C30 C35 109.1(3) . . ? C31 C30 C29 109.0(3) . . ? C35 C30 C29 109.6(3) . . ? C31 C30 H30 109.7 . . ? C35 C30 H30 109.7 . . ? C29 C30 H30 109.7 . . ? C32 C31 C30 110.0(3) . . ? C32 C31 H31A 109.7 . . ? C30 C31 H31A 109.7 . . ? C32 C31 H31B 109.7 . . ? C30 C31 H31B 109.7 . . ? H31A C31 H31B 108.2 . . ? C31 C32 C33 110.4(3) . . ? C31 C32 C36 109.0(3) . . ? C33 C32 C36 108.7(3) . . ? C31 C32 H32 109.6 . . ? C33 C32 H32 109.6 . . ? C36 C32 H32 109.6 . . ? C32 C33 C28 109.9(2) . . ? C32 C33 H33A 109.7 . . ? C28 C33 H33A 109.7 . . ? C32 C33 H33B 109.7 . . ? C28 C33 H33B 109.7 . . ? H33A C33 H33B 108.2 . . ? C37 C34 C28 109.8(2) . . ? C37 C34 H34A 109.7 . . ? C28 C34 H34A 109.7 . . ? C37 C34 H34B 109.7 . . ? C28 C34 H34B 109.7 . . ? H34A C34 H34B 108.2 . . ? C37 C35 C30 110.0(3) . . ? C37 C35 H35A 109.7 . . ? C30 C35 H35A 109.7 . . ? C37 C35 H35B 109.7 . . ? C30 C35 H35B 109.7 . . ? H35A C35 H35B 108.2 . . ? C37 C36 C32 109.6(3) . . ? C37 C36 H36A 109.8 . . ? C32 C36 H36A 109.8 . . ? C37 C36 H36B 109.8 . . ? C32 C36 H36B 109.8 . . ? H36A C36 H36B 108.2 . . ? C35 C37 C36 108.4(3) . . ? C35 C37 C34 110.8(3) . . ? C36 C37 C34 109.6(2) . . ? C35 C37 H37 109.4 . . ? C36 C37 H37 109.4 . . ? C34 C37 H37 109.4 . . ? C27A O1A Ru 128.7(11) . . ? O2A C27A O1A 123.5(12) . . ? O2A C27A C28A 116.0(11) . . ? O1A C27A C28A 120.4(12) . . ? C29A C28A C27A 112.4(12) . . ? C29A C28A C34A 111.6(15) . . ? C27A C28A C34A 110.0(12) . . ? C29A C28A C33A 109.3(14) . . ? C27A C28A C33A 109.9(11) . . ? C34A C28A C33A 103.2(13) . . ? C28A C29A C30A 110.9(13) . . ? C28A C29A H29C 109.5 . . ? C30A C29A H29C 109.5 . . ? C28A C29A H29D 109.5 . . ? C30A C29A H29D 109.5 . . ? H29C C29A H29D 108.1 . . ? C31A C30A C35A 112.6(18) . . ? C31A C30A C29A 107.4(17) . . ? C35A C30A C29A 105.0(17) . . ? C31A C30A H30A 110.5 . . ? C35A C30A H30A 110.5 . . ? C29A C30A H30A 110.5 . . ? C32A C31A C30A 110.8(15) . . ? C32A C31A H31C 109.5 . . ? C30A C31A H31C 109.5 . . ? C32A C31A H31D 109.5 . . ? C30A C31A H31D 109.5 . . ? H31C C31A H31D 108.1 . . ? C31A C32A C33A 108.6(15) . . ? C31A C32A C36A 108.0(16) . . ? C33A C32A C36A 107.5(14) . . ? C31A C32A H32A 110.9 . . ? C33A C32A H32A 110.9 . . ? C36A C32A H32A 110.9 . . ? C32A C33A C28A 113.1(12) . . ? C32A C33A H33C 109.0 . . ? C28A C33A H33C 109.0 . . ? C32A C33A H33D 109.0 . . ? C28A C33A H33D 109.0 . . ? H33C C33A H33D 107.8 . . ? C37A C34A C28A 109.8(14) . . ? C37A C34A H34C 109.7 . . ? C28A C34A H34C 109.7 . . ? C37A C34A H34D 109.7 . . ? C28A C34A H34D 109.7 . . ? H34C C34A H34D 108.2 . . ? C37A C35A C30A 111.7(16) . . ? C37A C35A H35C 109.3 . . ? C30A C35A H35C 109.3 . . ? C37A C35A H35D 109.3 . . ? C30A C35A H35D 109.3 . . ? H35C C35A H35D 107.9 . . ? C37A C36A C32A 112.1(15) . . ? C37A C36A H36C 109.2 . . ? C32A C36A H36C 109.2 . . ? C37A C36A H36D 109.2 . . ? C32A C36A H36D 109.2 . . ? H36C C36A H36D 107.9 . . ? C35A C37A C36A 105.3(17) . . ? C35A C37A C34A 111.4(17) . . ? C36A C37A C34A 110.7(17) . . ? C35A C37A H37A 109.8 . . ? C36A C37A H37A 109.8 . . ? C34A C37A H37A 109.8 . . ? O3 C38 O4 125.6(2) . . ? O3 C38 C39 121.2(2) . . ? O4 C38 C39 113.12(19) . . ? C38 C39 C45 110.86(18) . . ? C38 C39 C40 106.58(19) . . ? C45 C39 C40 110.2(2) . . ? C38 C39 C44 111.5(2) . . ? C45 C39 C44 109.1(2) . . ? C40 C39 C44 108.54(19) . . ? C39 C40 C41 109.7(2) . . ? C39 C40 H40A 109.7 . . ? C41 C40 H40A 109.7 . . ? C39 C40 H40B 109.7 . . ? C41 C40 H40B 109.7 . . ? H40A C40 H40B 108.2 . . ? C42 C41 C46 109.6(3) . . ? C42 C41 C40 108.7(2) . . ? C46 C41 C40 108.4(2) . . ? C42 C41 H41 110.0 . . ? C46 C41 H41 110.0 . . ? C40 C41 H41 110.0 . . ? C41 C42 C43 110.4(2) . . ? C41 C42 H42A 109.6 . . ? C43 C42 H42A 109.6 . . ? C41 C42 H42B 109.6 . . ? C43 C42 H42B 109.6 . . ? H42A C42 H42B 108.1 . . ? C47 C43 C42 111.1(3) . . ? C47 C43 C44 109.7(2) . . ? C42 C43 C44 107.5(2) . . ? C47 C43 H43 109.5 . . ? C42 C43 H43 109.5 . . ? C44 C43 H43 109.5 . . ? C43 C44 C39 109.1(2) . . ? C43 C44 H44A 109.9 . . ? C39 C44 H44A 109.9 . . ? C43 C44 H44B 109.9 . . ? C39 C44 H44B 109.9 . . ? H44A C44 H44B 108.3 . . ? C39 C45 C48 109.8(2) . . ? C39 C45 H45A 109.7 . . ? C48 C45 H45A 109.7 . . ? C39 C45 H45B 109.7 . . ? C48 C45 H45B 109.7 . . ? H45A C45 H45B 108.2 . . ? C48 C46 C41 110.6(2) . . ? C48 C46 H46A 109.5 . . ? C41 C46 H46A 109.5 . . ? C48 C46 H46B 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 108.1 . . ? C48 C47 C43 110.4(2) . . ? C48 C47 H47A 109.6 . . ? C43 C47 H47A 109.6 . . ? C48 C47 H47B 109.6 . . ? C43 C47 H47B 109.6 . . ? H47A C47 H47B 108.1 . . ? C47 C48 C46 110.7(3) . . ? C47 C48 C45 109.0(2) . . ? C46 C48 C45 107.7(2) . . ? C47 C48 H48 109.8 . . ? C46 C48 H48 109.8 . . ? C45 C48 H48 109.8 . . ? O5 C49 O6 118.64(19) . . ? O5 C49 C50 121.13(19) . . ? O6 C49 C50 120.23(19) . . ? O5 C49 Ru 62.02(11) . . ? O6 C49 Ru 56.70(10) . . ? C50 C49 Ru 176.13(16) . . ? C55A C50 C49 107.6(4) . . ? C49 C50 C51 106.8(2) . . ? C49 C50 C56 109.9(2) . . ? C51 C50 C56 110.6(3) . . ? C55A C50 C51A 114.3(8) . . ? C49 C50 C51A 114.3(4) . . ? C49 C50 C55 110.6(2) . . ? C51 C50 C55 108.3(2) . . ? C56 C50 C55 110.5(3) . . ? C55A C50 C56A 105.8(7) . . ? C49 C50 C56A 110.9(4) . . ? C51A C50 C56A 103.6(6) . . ? C50 C51 C52 109.2(3) . . ? C50 C51 H51A 109.8 . . ? C52 C51 H51A 109.8 . . ? C50 C51 H51B 109.8 . . ? C52 C51 H51B 109.8 . . ? H51A C51 H51B 108.3 . . ? C53 C52 C51 108.6(4) . . ? C53 C52 C57 111.6(7) . . ? C51 C52 C57 107.6(6) . . ? C53 C52 H52 109.7 . . ? C51 C52 H52 109.7 . . ? C57 C52 H52 109.7 . . ? C52 C53 C54 112.3(6) . . ? C52 C53 H53A 109.2 . . ? C54 C53 H53A 109.2 . . ? C52 C53 H53B 109.2 . . ? C54 C53 H53B 109.2 . . ? H53A C53 H53B 107.9 . . ? C53 C54 C58 110.5(6) . . ? C53 C54 C55 108.1(5) . . ? C58 C54 C55 105.9(4) . . ? C53 C54 H54 110.7 . . ? C58 C54 H54 110.7 . . ? C55 C54 H54 110.7 . . ? C50 C55 C54 109.2(3) . . ? C50 C55 H55A 109.8 . . ? C54 C55 H55A 109.8 . . ? C50 C55 H55B 109.8 . . ? C54 C55 H55B 109.8 . . ? H55A C55 H55B 108.3 . . ? C50 C56 C59 108.3(4) . . ? C50 C56 H56A 110.0 . . ? C59 C56 H56A 110.0 . . ? C50 C56 H56B 110.0 . . ? C59 C56 H56B 110.0 . . ? H56A C56 H56B 108.4 . . ? C59 C57 C52 109.9(7) . . ? C59 C57 H57A 109.7 . . ? C52 C57 H57A 109.7 . . ? C59 C57 H57B 109.7 . . ? C52 C57 H57B 109.7 . . ? H57A C57 H57B 108.2 . . ? C59 C58 C54 110.4(4) . . ? C59 C58 H58A 109.6 . . ? C54 C58 H58A 109.6 . . ? C59 C58 H58B 109.6 . . ? C54 C58 H58B 109.6 . . ? H58A C58 H58B 108.1 . . ? C57 C59 C58 112.6(9) . . ? C57 C59 C56 107.1(7) . . ? C58 C59 C56 109.0(6) . . ? C57 C59 H59 109.3 . . ? C58 C59 H59 109.3 . . ? C56 C59 H59 109.3 . . ? C50 C51A C52A 110.7(10) . . ? C50 C51A H51C 109.5 . . ? C52A C51A H51C 109.5 . . ? C50 C51A H51D 109.5 . . ? C52A C51A H51D 109.5 . . ? H51C C51A H51D 108.1 . . ? C53A C52A C58A 107.6(16) . . ? C53A C52A C51A 103.3(15) . . ? C58A C52A C51A 101.2(13) . . ? C53A C52A H52A 114.5 . . ? C58A C52A H52A 114.5 . . ? C51A C52A H52A 114.5 . . ? C54A C53A C52A 120.7(15) . . ? C54A C53A H53C 107.2 . . ? C52A C53A H53C 107.2 . . ? C54A C53A H53D 107.2 . . ? C52A C53A H53D 107.2 . . ? H53C C53A H53D 106.8 . . ? C53A C54A C59A 111.9(16) . . ? C53A C54A C55A 99.5(13) . . ? C59A C54A C55A 109.1(16) . . ? C53A C54A H54A 111.9 . . ? C59A C54A H54A 111.9 . . ? C55A C54A H54A 111.9 . . ? C50 C55A C54A 112.2(8) . . ? C50 C55A H55C 109.2 . . ? C54A C55A H55C 109.2 . . ? C50 C55A H55D 109.2 . . ? C54A C55A H55D 109.2 . . ? H55C C55A H55D 107.9 . . ? C50 C56A C57A 109.1(11) . . ? C50 C56A H56C 109.9 . . ? C57A C56A H56C 109.9 . . ? C50 C56A H56D 109.9 . . ? C57A C56A H56D 109.9 . . ? H56C C56A H56D 108.3 . . ? C58A C57A C59A 116(2) . . ? C58A C57A C56A 115(2) . . ? C59A C57A C56A 97(2) . . ? C58A C57A H57C 109.6 . . ? C59A C57A H57C 109.6 . . ? C56A C57A H57C 109.6 . . ? C57A C58A C52A 117.5(16) . . ? C57A C58A H58C 107.9 . . ? C52A C58A H58C 107.9 . . ? C57A C58A H58D 107.9 . . ? C52A C58A H58D 107.9 . . ? H58C C58A H58D 107.2 . . ? C54A C59A C57A 110.5(18) . . ? C54A C59A H59A 109.6 . . ? C57A C59A H59A 109.6 . . ? C54A C59A H59B 109.6 . . ? C57A C59A H59B 109.6 . . ? H59A C59A H59B 108.1 . . ? 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 O1A 2.021(15) . ? Ru O6 2.1024(14) . ? Ru O1 2.1104(19) . ? Ru O3 2.1743(13) . ? Ru P2 2.2185(5) . ? Ru P1 2.2199(5) . ? Ru O5 2.2203(15) . ? Ru C49 2.512(2) . ? P1 C9 1.819(2) . ? P1 C3 1.834(2) . ? P1 C2 1.850(2) . ? P2 C21 1.829(2) . ? P2 C15 1.830(2) . ? P2 C1 1.8414(19) . ? O3 C38 1.224(3) . ? O4 C38 1.289(3) . ? O5 C49 1.265(3) . ? O6 C49 1.276(3) . ? C1 C2 1.526(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C8 1.395(3) . ? C3 C4 1.395(3) . ? C4 C5 1.388(3) . ? C4 H4 0.9500 . ? C5 C6 1.382(4) . ? C5 H5 0.9500 . ? C6 C7 1.379(4) . ? C6 H6 0.9500 . ? C7 C8 1.393(3) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 C14 1.388(3) . ? C9 C10 1.399(3) . ? C10 C11 1.383(3) . ? C10 H10 0.9500 . ? C11 C12 1.375(4) . ? C11 H11 0.9500 . ? C12 C13 1.386(4) . ? C12 H12 0.9500 . ? C13 C14 1.389(3) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.393(3) . ? C15 C20 1.397(3) . ? C16 C17 1.392(3) . ? C16 H16 0.9500 . ? C17 C18 1.377(4) . ? C17 H17 0.9500 . ? C18 C19 1.391(4) . ? C18 H18 0.9500 . ? C19 C20 1.387(3) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C26 1.385(3) . ? C21 C22 1.394(3) . ? C22 C23 1.386(3) . ? C22 H22 0.9500 . ? C23 C24 1.379(4) . ? C23 H23 0.9500 . ? C24 C25 1.380(3) . ? C24 H24 0.9500 . ? C25 C26 1.388(3) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? O1 C27 1.261(3) . ? O2 C27 1.255(3) . ? C27 C28 1.517(3) . ? C28 C34 1.531(3) . ? C28 C29 1.533(4) . ? C28 C33 1.553(4) . ? C29 C30 1.544(4) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.522(5) . ? C30 C35 1.535(4) . ? C30 H30 1.0000 . ? C31 C32 1.509(5) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.532(4) . ? C32 C36 1.544(4) . ? C32 H32 1.0000 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C37 1.531(4) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C37 1.510(5) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.529(4) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37 1.0000 . ? O1A C27A 1.274(13) . ? O2A C27A 1.240(12) . ? C27A C28A 1.535(14) . ? C28A C29A 1.527(16) . ? C28A C34A 1.536(17) . ? C28A C33A 1.550(16) . ? C29A C30A 1.568(18) . ? C29A H29C 0.9900 . ? C29A H29D 0.9900 . ? C30A C31A 1.525(18) . ? C30A C35A 1.549(18) . ? C30A H30A 1.0000 . ? C31A C32A 1.504(18) . ? C31A H31C 0.9900 . ? C31A H31D 0.9900 . ? C32A C33A 1.533(15) . ? C32A C36A 1.533(17) . ? C32A H32A 1.0000 . ? C33A H33C 0.9900 . ? C33A H33D 0.9900 . ? C34A C37A 1.531(17) . ? C34A H34C 0.9900 . ? C34A H34D 0.9900 . ? C35A C37A 1.492(18) . ? C35A H35C 0.9900 . ? C35A H35D 0.9900 . ? C36A C37A 1.519(18) . ? C36A H36C 0.9900 . ? C36A H36D 0.9900 . ? C37A H37A 1.0000 . ? C38 C39 1.517(3) . ? C39 C45 1.518(3) . ? C39 C40 1.530(3) . ? C39 C44 1.549(3) . ? C40 C41 1.540(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.521(4) . ? C41 C46 1.535(5) . ? C41 H41 1.0000 . ? C42 C43 1.523(4) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C47 1.506(5) . ? C43 C44 1.547(4) . ? C43 H43 1.0000 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C48 1.555(3) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C48 1.523(4) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.503(4) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48 1.0000 . ? C49 C50 1.515(3) . ? C50 C55A 1.491(11) . ? C50 C51 1.516(4) . ? C50 C56 1.519(4) . ? C50 C51A 1.520(10) . ? C50 C55 1.557(4) . ? C50 C56A 1.633(9) . ? C51 C52 1.534(6) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.477(9) . ? C52 C57 1.553(12) . ? C52 H52 1.0000 . ? C53 C54 1.506(6) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C58 1.548(8) . ? C54 C55 1.561(5) . ? C54 H54 1.0000 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C59 1.561(8) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C59 1.483(14) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C59 1.523(12) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 H59 1.0000 . ? C51A C52A 1.69(2) . ? C51A H51C 0.9900 . ? C51A H51D 0.9900 . ? C52A C53A 1.49(3) . ? C52A C58A 1.55(2) . ? C52A H52A 1.0000 . ? C53A C54A 1.47(2) . ? C53A H53C 0.9900 . ? C53A H53D 0.9900 . ? C54A C59A 1.50(3) . ? C54A C55A 1.603(18) . ? C54A H54A 1.0000 . ? C55A H55C 0.9900 . ? C55A H55D 0.9900 . ? C56A C57A 1.64(3) . ? C56A H56C 0.9900 . ? C56A H56D 0.9900 . ? C57A C58A 1.29(4) . ? C57A C59A 1.58(4) . ? C57A H57C 1.0000 . ? C58A H58C 0.9900 . ? C58A H58D 0.9900 . ? C59A H59A 0.9900 . ? C59A H59B 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 P2 C1 C2 -89.87(15) . . . . ? C15 P2 C1 C2 163.96(14) . . . . ? Ru P2 C1 C2 37.31(15) . . . . ? P2 C1 C2 P1 -46.23(16) . . . . ? C9 P1 C2 C1 163.55(14) . . . . ? C3 P1 C2 C1 -90.23(15) . . . . ? Ru P1 C2 C1 37.92(15) . . . . ? C9 P1 C3 C8 9.8(2) . . . . ? C2 P1 C3 C8 -97.55(19) . . . . ? Ru P1 C3 C8 140.60(16) . . . . ? C9 P1 C3 C4 -172.77(17) . . . . ? C2 P1 C3 C4 79.84(18) . . . . ? Ru P1 C3 C4 -42.01(19) . . . . ? C8 C3 C4 C5 2.5(3) . . . . ? P1 C3 C4 C5 -175.00(17) . . . . ? C3 C4 C5 C6 -0.7(3) . . . . ? C4 C5 C6 C7 -1.6(4) . . . . ? C5 C6 C7 C8 2.1(4) . . . . ? C6 C7 C8 C3 -0.3(4) . . . . ? C4 C3 C8 C7 -2.0(3) . . . . ? P1 C3 C8 C7 175.40(19) . . . . ? C3 P1 C9 C14 92.16(19) . . . . ? C2 P1 C9 C14 -161.36(18) . . . . ? Ru P1 C9 C14 -40.2(2) . . . . ? C3 P1 C9 C10 -86.9(2) . . . . ? C2 P1 C9 C10 19.6(2) . . . . ? Ru P1 C9 C10 140.72(17) . . . . ? C14 C9 C10 C11 -0.5(4) . . . . ? P1 C9 C10 C11 178.57(19) . . . . ? C9 C10 C11 C12 -0.3(4) . . . . ? C10 C11 C12 C13 0.8(5) . . . . ? C11 C12 C13 C14 -0.4(5) . . . . ? C10 C9 C14 C13 0.8(4) . . . . ? P1 C9 C14 C13 -178.2(2) . . . . ? C12 C13 C14 C9 -0.4(4) . . . . ? C21 P2 C15 C16 117.26(17) . . . . ? C1 P2 C15 C16 -134.10(17) . . . . ? Ru P2 C15 C16 -13.65(19) . . . . ? C21 P2 C15 C20 -63.54(18) . . . . ? C1 P2 C15 C20 45.10(18) . . . . ? Ru P2 C15 C20 165.55(14) . . . . ? C20 C15 C16 C17 1.2(3) . . . . ? P2 C15 C16 C17 -179.57(17) . . . . ? C15 C16 C17 C18 -1.6(3) . . . . ? C16 C17 C18 C19 0.7(4) . . . . ? C17 C18 C19 C20 0.5(4) . . . . ? C18 C19 C20 C15 -0.8(3) . . . . ? C16 C15 C20 C19 0.0(3) . . . . ? P2 C15 C20 C19 -179.23(17) . . . . ? C15 P2 C21 C26 108.71(19) . . . . ? C1 P2 C21 C26 3.0(2) . . . . ? Ru P2 C21 C26 -119.45(18) . . . . ? C15 P2 C21 C22 -73.47(18) . . . . ? C1 P2 C21 C22 -179.18(17) . . . . ? Ru P2 C21 C22 58.37(18) . . . . ? C26 C21 C22 C23 -1.4(3) . . . . ? P2 C21 C22 C23 -179.36(18) . . . . ? C21 C22 C23 C24 0.8(4) . . . . ? C22 C23 C24 C25 0.2(4) . . . . ? C23 C24 C25 C26 -0.7(4) . . . . ? C22 C21 C26 C25 1.0(3) . . . . ? P2 C21 C26 C25 178.78(19) . . . . ? C24 C25 C26 C21 0.1(4) . . . . ? Ru O1 C27 O2 7.7(3) . . . . ? Ru O1 C27 C28 -174.71(16) . . . . ? O2 C27 C28 C34 -161.8(2) . . . . ? O1 C27 C28 C34 20.4(3) . . . . ? O2 C27 C28 C29 -37.6(3) . . . . ? O1 C27 C28 C29 144.6(2) . . . . ? O2 C27 C28 C33 79.5(3) . . . . ? O1 C27 C28 C33 -98.3(3) . . . . ? C27 C28 C29 C30 176.0(2) . . . . ? C34 C28 C29 C30 -58.2(3) . . . . ? C33 C28 C29 C30 60.1(3) . . . . ? C28 C29 C30 C31 -61.0(3) . . . . ? C28 C29 C30 C35 58.3(4) . . . . ? C35 C30 C31 C32 -59.7(3) . . . . ? C29 C30 C31 C32 60.0(3) . . . . ? C30 C31 C32 C33 -59.6(3) . . . . ? C30 C31 C32 C36 59.8(3) . . . . ? C31 C32 C33 C28 59.1(3) . . . . ? C36 C32 C33 C28 -60.4(4) . . . . ? C27 C28 C33 C32 -177.6(2) . . . . ? C34 C28 C33 C32 60.6(3) . . . . ? C29 C28 C33 C32 -58.9(3) . . . . ? C27 C28 C34 C37 -177.7(2) . . . . ? C29 C28 C34 C37 57.9(3) . . . . ? C33 C28 C34 C37 -60.2(3) . . . . ? C31 C30 C35 C37 60.5(4) . . . . ? C29 C30 C35 C37 -58.9(4) . . . . ? C31 C32 C36 C37 -60.3(3) . . . . ? C33 C32 C36 C37 60.1(4) . . . . ? C30 C35 C37 C36 -60.9(3) . . . . ? C30 C35 C37 C34 59.3(4) . . . . ? C32 C36 C37 C35 60.7(3) . . . . ? C32 C36 C37 C34 -60.3(3) . . . . ? C28 C34 C37 C35 -58.7(3) . . . . ? C28 C34 C37 C36 60.8(3) . . . . ? Ru O1A C27A O2A -2(2) . . . . ? Ru O1A C27A C28A 179.2(11) . . . . ? O2A C27A C28A C29A 40(2) . . . . ? O1A C27A C28A C29A -140.8(17) . . . . ? O2A C27A C28A C34A -85.0(16) . . . . ? O1A C27A C28A C34A 94.2(18) . . . . ? O2A C27A C28A C33A 162.0(14) . . . . ? O1A C27A C28A C33A -19(2) . . . . ? C27A C28A C29A C30A 177.5(16) . . . . ? C34A C28A C29A C30A -58(2) . . . . ? C33A C28A C29A C30A 55(2) . . . . ? C28A C29A C30A C31A -60(2) . . . . ? C28A C29A C30A C35A 60(2) . . . . ? C35A C30A C31A C32A -52(3) . . . . ? C29A C30A C31A C32A 64(2) . . . . ? C30A C31A C32A C33A -62(2) . . . . ? C30A C31A C32A C36A 55(2) . . . . ? C31A C32A C33A C28A 56(2) . . . . ? C36A C32A C33A C28A -60.2(19) . . . . ? C29A C28A C33A C32A -54(2) . . . . ? C27A C28A C33A C32A -177.6(14) . . . . ? C34A C28A C33A C32A 65.1(17) . . . . ? C29A C28A C34A C37A 54(2) . . . . ? C27A C28A C34A C37A 179.1(15) . . . . ? C33A C28A C34A C37A -63.6(18) . . . . ? C31A C30A C35A C37A 55(2) . . . . ? C29A C30A C35A C37A -62(2) . . . . ? C31A C32A C36A C37A -64(2) . . . . ? C33A C32A C36A C37A 53(2) . . . . ? C30A C35A C37A C36A -59(2) . . . . ? C30A C35A C37A C34A 61(2) . . . . ? C32A C36A C37A C35A 65(2) . . . . ? C32A C36A C37A C34A -55(2) . . . . ? C28A C34A C37A C35A -55(2) . . . . ? C28A C34A C37A C36A 62(2) . . . . ? Ru O3 C38 O4 -10.0(4) . . . . ? Ru O3 C38 C39 167.04(15) . . . . ? O3 C38 C39 C45 -15.8(3) . . . . ? O4 C38 C39 C45 161.6(2) . . . . ? O3 C38 C39 C40 104.2(3) . . . . ? O4 C38 C39 C40 -78.4(3) . . . . ? O3 C38 C39 C44 -137.6(2) . . . . ? O4 C38 C39 C44 39.8(3) . . . . ? C38 C39 C40 C41 -179.7(2) . . . . ? C45 C39 C40 C41 -59.3(3) . . . . ? C44 C39 C40 C41 60.2(3) . . . . ? C39 C40 C41 C42 -60.0(3) . . . . ? C39 C40 C41 C46 59.1(3) . . . . ? C46 C41 C42 C43 -56.8(3) . . . . ? C40 C41 C42 C43 61.5(3) . . . . ? C41 C42 C43 C47 57.8(3) . . . . ? C41 C42 C43 C44 -62.3(3) . . . . ? C47 C43 C44 C39 -59.3(3) . . . . ? C42 C43 C44 C39 61.7(3) . . . . ? C38 C39 C44 C43 -178.4(2) . . . . ? C45 C39 C44 C43 58.9(3) . . . . ? C40 C39 C44 C43 -61.3(3) . . . . ? C38 C39 C45 C48 177.5(2) . . . . ? C40 C39 C45 C48 59.7(3) . . . . ? C44 C39 C45 C48 -59.4(3) . . . . ? C42 C41 C46 C48 57.0(3) . . . . ? C40 C41 C46 C48 -61.5(3) . . . . ? C42 C43 C47 C48 -57.8(3) . . . . ? C44 C43 C47 C48 61.0(3) . . . . ? C43 C47 C48 C46 57.7(3) . . . . ? C43 C47 C48 C45 -60.6(3) . . . . ? C41 C46 C48 C47 -57.7(3) . . . . ? C41 C46 C48 C45 61.4(3) . . . . ? C39 C45 C48 C47 60.2(3) . . . . ? C39 C45 C48 C46 -60.0(3) . . . . ? Ru O5 C49 O6 -3.23(18) . . . . ? Ru O5 C49 C50 177.41(18) . . . . ? Ru O6 C49 O5 3.41(19) . . . . ? Ru O6 C49 C50 -177.22(17) . . . . ? O5 C49 C50 C55A -93.2(7) . . . . ? O6 C49 C50 C55A 87.5(7) . . . . ? O5 C49 C50 C51 76.2(3) . . . . ? O6 C49 C50 C51 -103.1(2) . . . . ? O5 C49 C50 C56 -43.8(3) . . . . ? O6 C49 C50 C56 136.8(3) . . . . ? O5 C49 C50 C51A 138.8(5) . . . . ? O6 C49 C50 C51A -40.6(6) . . . . ? O5 C49 C50 C55 -166.1(2) . . . . ? O6 C49 C50 C55 14.6(3) . . . . ? O5 C49 C50 C56A 22.1(5) . . . . ? O6 C49 C50 C56A -157.2(5) . . . . ? C49 C50 C51 C52 -179.4(3) . . . . ? C56 C50 C51 C52 -59.8(4) . . . . ? C55 C50 C51 C52 61.4(3) . . . . ? C50 C51 C52 C53 -62.1(5) . . . . ? C50 C51 C52 C57 58.9(6) . . . . ? C51 C52 C53 C54 62.0(7) . . . . ? C57 C52 C53 C54 -56.5(9) . . . . ? C52 C53 C54 C58 55.5(7) . . . . ? C52 C53 C54 C55 -59.9(8) . . . . ? C49 C50 C55 C54 -176.4(3) . . . . ? C51 C50 C55 C54 -59.6(4) . . . . ? C56 C50 C55 C54 61.7(4) . . . . ? C53 C54 C55 C50 57.5(6) . . . . ? C58 C54 C55 C50 -61.0(5) . . . . ? C49 C50 C56 C59 178.3(5) . . . . ? C51 C50 C56 C59 60.6(5) . . . . ? C55 C50 C56 C59 -59.3(5) . . . . ? C53 C52 C57 C59 55.8(11) . . . . ? C51 C52 C57 C59 -63.3(10) . . . . ? C53 C54 C58 C59 -53.7(7) . . . . ? C55 C54 C58 C59 63.2(6) . . . . ? C52 C57 C59 C58 -55.5(10) . . . . ? C52 C57 C59 C56 64.3(11) . . . . ? C54 C58 C59 C57 55.5(7) . . . . ? C54 C58 C59 C56 -63.3(7) . . . . ? C50 C56 C59 C57 -62.4(9) . . . . ? C50 C56 C59 C58 59.7(6) . . . . ? C55A C50 C51A C52A 48.9(12) . . . . ? C49 C50 C51A C52A 173.5(9) . . . . ? C56A C50 C51A C52A -65.8(11) . . . . ? C50 C51A C52A C53A -45.5(16) . . . . ? C50 C51A C52A C58A 65.8(14) . . . . ? C58A C52A C53A C54A -42(2) . . . . ? C51A C52A C53A C54A 64(2) . . . . ? C52A C53A C54A C59A 45(3) . . . . ? C52A C53A C54A C55A -70.4(19) . . . . ? C49 C50 C55A C54A 173.4(11) . . . . ? C51A C50 C55A C54A -58.5(15) . . . . ? C56A C50 C55A C54A 54.9(14) . . . . ? C53A C54A C55A C50 60.8(16) . . . . ? C59A C54A C55A C50 -56(2) . . . . ? C55A C50 C56A C57A -66.6(15) . . . . ? C49 C50 C56A C57A 177.0(14) . . . . ? C51A C50 C56A C57A 54.0(15) . . . . ? C50 C56A C57A C58A -52(2) . . . . ? C50 C56A C57A C59A 70.7(19) . . . . ? C59A C57A C58A C52A -54(3) . . . . ? C56A C57A C58A C52A 58(2) . . . . ? C53A C52A C58A C57A 47(2) . . . . ? C51A C52A C58A C57A -61(2) . . . . ? C53A C54A C59A C57A -43(3) . . . . ? C55A C54A C59A C57A 66(3) . . . . ? C58A C57A C59A C54A 51(3) . . . . ? C56A C57A C59A C54A -72(2) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 8.3182 -4.2707 -3.5311 -0.1624 -0.6752 0.7195 0.5736 1.8248 -11.1308 0.1080 0.4539 0.8845 -7.4896 5.3852 -4.7315 0.2329 0.9716 -0.0412 -8.5103 4.6302 2.2727 0.1808 0.7524 -0.6334 0.9058 -2.6725 10.9557 -0.1419 -0.5948 -0.7912 7.2913 -5.3550 5.1839 -0.2330 -0.9725 -0.0042 -2.6606 5.1025 7.0765 -0.6510 0.1566 -0.7428 1.8445 6.5039 -2.1936 -0.9558 0.2289 0.1847 4.5362 2.0615 -9.1583 -0.3980 0.0947 0.9125 4.0643 -2.5709 -9.3989 0.2625 -0.0636 0.9628 6.3938 0.4933 2.9383 -0.8222 -0.5657 0.0632 8.4055 -4.6359 1.7926 -0.3170 -0.8971 0.3076 6.3878 -7.6793 -1.6196 0.4090 -0.7518 0.5172 2.4752 -7.4394 7.7720 0.4351 -0.8011 -0.4109 0.4696 -7.2999 6.9939 0.6495 -0.6162 -0.4455 -5.5738 -3.1654 3.1199 0.8669 0.1607 -0.4719 3.2947 4.0643 3.0171 -0.9748 -0.1812 -0.1301 -0.7564 3.2302 8.5353 -0.6539 -0.1221 -0.7467 -7.9843 1.4455 -0.5618 0.6452 0.6801 -0.3481 -4.7428 7.6834 -6.6070 -0.2783 0.9374 0.2095