#------------------------------------------------------------------------------ #$Date: 2024-11-22 00:36:26 +0200 (Fri, 22 Nov 2024) $ #$Revision: 296048 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573245.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_1573245 _journal_paper_doi 10.1039/D4CY01032A _chemical_formula_moiety 'C41 H52 O6 P2 Ru' _chemical_formula_sum 'C41 H52 O6 P2 Ru' _chemical_formula_weight 803.83 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _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 90 _cell_angle_beta 97.977(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.0204(3) _cell_length_b 20.0420(5) _cell_length_c 18.3864(5) _cell_measurement_reflns_used 12222 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.3050 _cell_measurement_theta_min 3.6950 _cell_volume 4021.72(19) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _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-2018/1 (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 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. ; _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0734 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.998 _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 0.0689 _diffrn_reflns_av_unetI/netI 0.0470 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 65193 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.400 _diffrn_reflns_theta_min 3.248 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.513 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.96294 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.328 _exptl_crystal_description prism _exptl_crystal_F_000 1680 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: n-hexane' _exptl_crystal_size_max 0.258 _exptl_crystal_size_mid 0.133 _exptl_crystal_size_min 0.131 _refine_diff_density_max 0.418 _refine_diff_density_min -0.373 _refine_diff_density_rms 0.067 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 520 _refine_ls_number_reflns 8217 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.011 _refine_ls_R_factor_all 0.0587 _refine_ls_R_factor_gt 0.0351 _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^)+(0.0241P)^2^+2.4094P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0647 _refine_ls_wR_factor_ref 0.0715 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6256 _reflns_number_total 8217 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4cy01032a2.cif _cod_data_source_block e18uh6 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1573245 _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 0.879 _shelx_estimated_absorpt_t_max 0.936 _oxdiff_exptl_absorpt_empirical_full_min 0.914 _oxdiff_exptl_absorpt_empirical_full_max 1.111 _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)/n e18uh6.res created by SHELXL-2018/3 at 09:35:18 on 19-Dec-2018 CELL 0.71073 11.0204 20.0420 18.3864 90.000 97.977 90.000 ZERR 4.00 0.0003 0.0005 0.0005 0.000 0.003 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O P RU UNIT 164 208 24 8 4 ACTA FMAP 2 PLAN 10 ACTA BOND $H CONF HTAB O4 O6 HTAB O6 O4 TEMP -123 SIZE 0.131 0.133 0.258 LIST 4 DFIX O4 H4 O6 H6 0.87 0.02 L.S. 10 WGHT 0.024100 2.409400 FVAR 1.16327 0.47520 0.63656 RU 5 0.527272 0.637111 0.296228 11.00000 0.02044 0.01694 = 0.01400 0.00119 0.00210 -0.00137 P1 4 0.619449 0.596287 0.402812 11.00000 0.02405 0.01718 = 0.01593 0.00125 0.00178 0.00007 P2 4 0.361054 0.640203 0.351898 11.00000 0.02179 0.01895 = 0.01988 0.00098 0.00427 -0.00134 O1 3 0.477702 0.552985 0.230489 11.00000 0.02880 0.01957 = 0.01716 0.00069 0.00057 -0.00162 O2 3 0.427853 0.650436 0.182130 11.00000 0.02690 0.01828 = 0.02008 0.00015 -0.00052 -0.00209 O3 3 0.688274 0.637017 0.240764 11.00000 0.02320 0.02782 = 0.01867 0.00454 0.00513 0.00083 O4 3 0.659918 0.727383 0.168639 11.00000 0.03544 0.03068 = 0.02576 0.00756 0.01016 0.00280 PART 1 H4 2 0.616130 0.743282 0.199654 31.00000 0.05143 PART 2 H6 2 0.577586 0.766258 0.219095 -31.00000 0.02518 PART 0 O5 3 0.565272 0.730270 0.346188 11.00000 0.02609 0.01705 = 0.01908 0.00103 0.00105 -0.00196 O6 3 0.547873 0.795213 0.246480 11.00000 0.05531 0.02541 = 0.02107 0.00378 0.00407 0.00801 C1 1 0.504891 0.585050 0.466298 11.00000 0.03073 0.02241 = 0.01651 0.00117 0.00480 -0.00406 AFIX 23 H1A 2 0.464592 0.541025 0.458046 11.00000 -1.20000 H1B 2 0.545327 0.587063 0.517810 11.00000 -1.20000 AFIX 0 C2 1 0.410007 0.640749 0.451851 11.00000 0.02743 0.02289 = 0.01975 -0.00030 0.00739 -0.00331 AFIX 23 H2A 2 0.446635 0.684351 0.467840 11.00000 -1.20000 H2B 2 0.339505 0.632178 0.478553 11.00000 -1.20000 AFIX 0 C3 1 0.426953 0.587707 0.176700 11.00000 0.02467 0.02434 = 0.01979 -0.00246 0.00279 -0.00409 C4 1 0.361207 0.553463 0.108958 11.00000 0.05378 0.02458 = 0.02276 0.00007 -0.00812 -0.00779 PART 1 C5 1 0.373806 0.478803 0.113890 31.00000 0.06198 0.03372 = 0.04165 -0.00836 -0.01238 -0.00217 AFIX 137 H5A 2 0.328607 0.458389 0.069807 31.00000 -1.50000 H5B 2 0.340448 0.462775 0.157415 31.00000 -1.50000 H5C 2 0.460569 0.466607 0.117662 31.00000 -1.50000 AFIX 0 C6 1 0.216359 0.566734 0.115346 31.00000 0.02751 0.06041 = 0.04212 -0.00518 -0.00840 -0.01020 AFIX 137 H6A 2 0.165269 0.544443 0.074615 31.00000 -1.50000 H6B 2 0.199892 0.614797 0.113164 31.00000 -1.50000 H6C 2 0.197281 0.548901 0.162079 31.00000 -1.50000 AFIX 0 PART 2 C5A 1 0.439399 0.485089 0.099357 -31.00000 0.12376 0.02911 = 0.03209 -0.01979 -0.01846 0.01014 AFIX 137 H5D 2 0.406215 0.462880 0.053390 -31.00000 -1.50000 H5E 2 0.433075 0.455110 0.140770 -31.00000 -1.50000 H5F 2 0.525595 0.496453 0.098178 -31.00000 -1.50000 AFIX 0 C6A 1 0.244652 0.545548 0.109572 -31.00000 0.04893 0.24543 = 0.08790 -0.11219 0.02489 -0.05196 AFIX 137 H6D 2 0.206562 0.529446 0.061440 -31.00000 -1.50000 H6E 2 0.207848 0.588300 0.120366 -31.00000 -1.50000 H6F 2 0.231401 0.512912 0.147373 -31.00000 -1.50000 AFIX 0 PART 0 C7 1 0.390633 0.587866 0.040739 11.00000 0.08462 0.06712 = 0.01995 -0.00392 -0.00284 -0.02248 PART 1 AFIX 137 H7A 2 0.477601 0.581663 0.036557 31.00000 -1.50000 H7B 2 0.372866 0.635624 0.043693 31.00000 -1.50000 H7C 2 0.340584 0.568704 -0.002439 31.00000 -1.50000 AFIX 137 PART 2 H7D 2 0.479471 0.587529 0.040380 -31.00000 -1.50000 H7E 2 0.361430 0.634074 0.040167 -31.00000 -1.50000 H7F 2 0.350150 0.564389 -0.002736 -31.00000 -1.50000 AFIX 0 PART 0 C8 1 0.711726 0.671807 0.188710 11.00000 0.02280 0.03252 = 0.01820 -0.00179 0.00025 -0.00334 C9 1 0.809748 0.648420 0.143546 11.00000 0.03102 0.04707 = 0.02959 0.00492 0.01331 0.00587 PART 1 C10 1 0.912984 0.615436 0.194320 21.00000 0.04098 0.14335 = 0.06185 0.03546 0.02529 0.05338 AFIX 137 H10A 2 0.880434 0.577639 0.219364 21.00000 -1.50000 H10B 2 0.949485 0.647885 0.230829 21.00000 -1.50000 H10C 2 0.975629 0.599508 0.165519 21.00000 -1.50000 AFIX 0 C11 1 0.869676 0.711907 0.111064 21.00000 0.05879 0.09144 = 0.07374 0.02829 0.04417 0.00577 AFIX 137 H11A 2 0.899743 0.742489 0.151130 21.00000 -1.50000 H11B 2 0.808116 0.734652 0.076093 21.00000 -1.50000 H11C 2 0.938154 0.697763 0.085921 21.00000 -1.50000 AFIX 0 C12 1 0.751166 0.607157 0.084421 21.00000 0.05544 0.13388 = 0.09107 -0.07320 0.03380 0.00163 AFIX 137 H12A 2 0.716352 0.567499 0.104875 21.00000 -1.50000 H12B 2 0.811746 0.593449 0.053065 21.00000 -1.50000 H12C 2 0.685667 0.632535 0.055223 21.00000 -1.50000 AFIX 0 PART 2 C10A 1 0.923462 0.681975 0.171904 -21.00000 0.03478 0.12208 = 0.11525 -0.03889 0.02797 -0.00829 AFIX 137 H10D 2 0.946473 0.670405 0.223771 -21.00000 -1.50000 H10E 2 0.912171 0.730358 0.167156 -21.00000 -1.50000 H10F 2 0.988401 0.667783 0.143903 -21.00000 -1.50000 AFIX 0 C11A 1 0.771507 0.666973 0.062865 -21.00000 0.08249 0.11653 = 0.03270 0.01063 0.03348 0.03766 AFIX 137 H11D 2 0.761904 0.715477 0.058448 -21.00000 -1.50000 H11E 2 0.693538 0.645229 0.044665 -21.00000 -1.50000 H11F 2 0.834595 0.652093 0.033827 -21.00000 -1.50000 AFIX 0 C12A 1 0.822060 0.571397 0.148063 -21.00000 0.11847 0.05394 = 0.10047 0.00403 0.08343 0.02820 AFIX 137 H12D 2 0.840893 0.557822 0.199599 -21.00000 -1.50000 H12E 2 0.888208 0.556921 0.121157 -21.00000 -1.50000 H12F 2 0.744859 0.550777 0.126286 -21.00000 -1.50000 AFIX 0 PART 0 C13 1 0.560554 0.786095 0.315181 11.00000 0.02127 0.02576 = 0.02335 -0.00004 0.00143 0.00048 C14 1 0.572161 0.847769 0.364470 11.00000 0.03961 0.01887 = 0.02457 -0.00102 0.00152 -0.00289 C15 1 0.581209 0.828456 0.444850 11.00000 0.09117 0.03095 = 0.02971 -0.00995 0.00469 -0.00780 AFIX 137 H15A 2 0.585536 0.868873 0.475100 11.00000 -1.50000 H15B 2 0.655100 0.801589 0.458712 11.00000 -1.50000 H15C 2 0.508834 0.802436 0.452646 11.00000 -1.50000 AFIX 0 C16 1 0.686628 0.885207 0.350729 11.00000 0.08915 0.06722 = 0.07359 -0.02892 0.03259 -0.05106 AFIX 137 H16A 2 0.758077 0.855915 0.361442 11.00000 -1.50000 H16B 2 0.697516 0.924538 0.382636 11.00000 -1.50000 H16C 2 0.678154 0.899326 0.299243 11.00000 -1.50000 AFIX 0 C17 1 0.459290 0.891295 0.345008 11.00000 0.08926 0.04671 = 0.05866 -0.01785 -0.01494 0.03366 AFIX 137 H17A 2 0.464031 0.929745 0.378210 11.00000 -1.50000 H17B 2 0.385647 0.865253 0.350031 11.00000 -1.50000 H17C 2 0.455457 0.906936 0.294240 11.00000 -1.50000 AFIX 0 C18 1 0.695595 0.515174 0.402761 11.00000 0.02643 0.01845 = 0.02045 0.00273 0.00686 0.00075 C19 1 0.661580 0.471095 0.345301 11.00000 0.03965 0.02633 = 0.02584 -0.00101 -0.00253 0.00756 AFIX 43 H19 2 0.600322 0.483607 0.306125 11.00000 -1.20000 AFIX 0 C20 1 0.716495 0.408974 0.344800 11.00000 0.05183 0.02675 = 0.03325 -0.00976 0.00222 0.00650 AFIX 43 H20 2 0.690506 0.378703 0.305993 11.00000 -1.20000 AFIX 0 C21 1 0.808060 0.390470 0.399631 11.00000 0.03767 0.02427 = 0.03370 0.00284 0.01334 0.01244 AFIX 43 H21 2 0.846471 0.348137 0.398305 11.00000 -1.20000 AFIX 0 C22 1 0.843258 0.433932 0.456298 11.00000 0.03025 0.02717 = 0.02828 0.00581 0.00633 0.00649 AFIX 43 H22 2 0.906588 0.421625 0.494377 11.00000 -1.20000 AFIX 0 C23 1 0.787151 0.495629 0.458412 11.00000 0.03385 0.02312 = 0.02058 0.00178 0.00486 -0.00191 AFIX 43 H23 2 0.811552 0.524932 0.498384 11.00000 -1.20000 AFIX 0 C24 1 0.738891 0.648602 0.452875 11.00000 0.02710 0.01671 = 0.02285 0.00202 -0.00391 0.00435 C25 1 0.742859 0.667841 0.525323 11.00000 0.05181 0.04014 = 0.02533 -0.00092 0.00264 -0.01606 AFIX 43 H25 2 0.678837 0.654664 0.551922 11.00000 -1.20000 AFIX 0 C26 1 0.838938 0.706121 0.559833 11.00000 0.06481 0.04213 = 0.02874 -0.00653 -0.01015 -0.01158 AFIX 43 H26 2 0.840636 0.718651 0.609795 11.00000 -1.20000 AFIX 0 C27 1 0.930219 0.725615 0.522362 11.00000 0.03455 0.02421 = 0.05700 -0.00785 -0.01940 0.00345 AFIX 43 H27 2 0.996281 0.751594 0.546024 11.00000 -1.20000 AFIX 0 C28 1 0.927027 0.707659 0.449780 11.00000 0.02784 0.04882 = 0.06652 -0.01117 0.00575 -0.00811 AFIX 43 H28 2 0.990944 0.721452 0.423408 11.00000 -1.20000 AFIX 0 C29 1 0.831401 0.669715 0.415157 11.00000 0.03047 0.03887 = 0.03713 -0.01036 0.00644 -0.00515 AFIX 43 H29 2 0.829449 0.658093 0.364917 11.00000 -1.20000 AFIX 0 C30 1 0.251005 0.571153 0.342073 11.00000 0.02482 0.02899 = 0.01493 0.00140 0.00406 -0.00426 C31 1 0.291825 0.506678 0.331212 11.00000 0.03043 0.02655 = 0.02649 -0.00156 0.00815 -0.00578 AFIX 43 H31 2 0.374784 0.499472 0.324583 11.00000 -1.20000 AFIX 0 C32 1 0.213001 0.453214 0.329990 11.00000 0.04752 0.02741 = 0.03040 -0.00218 0.00837 -0.01057 AFIX 43 H32 2 0.242228 0.409478 0.322628 11.00000 -1.20000 AFIX 0 C33 1 0.092715 0.462440 0.339292 11.00000 0.04015 0.03731 = 0.03624 -0.00444 0.00942 -0.02132 AFIX 43 H33 2 0.039412 0.425203 0.339439 11.00000 -1.20000 AFIX 0 C34 1 0.049698 0.526017 0.348415 11.00000 0.02768 0.05115 = 0.03551 -0.00093 0.00832 -0.01180 AFIX 43 H34 2 -0.033972 0.532735 0.353678 11.00000 -1.20000 AFIX 0 C35 1 0.128512 0.580424 0.349941 11.00000 0.02830 0.03535 = 0.02731 -0.00174 0.00627 -0.00449 AFIX 43 H35 2 0.098415 0.624135 0.356396 11.00000 -1.20000 AFIX 0 C36 1 0.264602 0.713688 0.331871 11.00000 0.02150 0.02157 = 0.03171 0.00317 0.00536 -0.00179 C37 1 0.221837 0.751967 0.385885 11.00000 0.03918 0.03129 = 0.03566 0.00243 0.00989 0.00779 AFIX 43 H37 2 0.244123 0.740825 0.436186 11.00000 -1.20000 AFIX 0 C38 1 0.146386 0.806629 0.366494 11.00000 0.04957 0.03694 = 0.04830 -0.00133 0.01585 0.01584 AFIX 43 H38 2 0.118069 0.832917 0.403712 11.00000 -1.20000 AFIX 0 C39 1 0.112623 0.822820 0.294069 11.00000 0.03702 0.02935 = 0.06023 0.00578 0.00551 0.01401 AFIX 43 H39 2 0.059745 0.859639 0.281087 11.00000 -1.20000 AFIX 0 C40 1 0.155442 0.785696 0.240546 11.00000 0.03716 0.03660 = 0.03877 0.01085 -0.00129 0.00474 AFIX 43 H40 2 0.132781 0.797238 0.190387 11.00000 -1.20000 AFIX 0 C41 1 0.231591 0.731392 0.258837 11.00000 0.03286 0.02813 = 0.03236 0.00355 0.00542 0.00185 AFIX 43 H41 2 0.261267 0.706219 0.221226 11.00000 -1.20000 AFIX 0 HKLF 4 REM shelxt_a.res in P2(1)/n REM wR2 = 0.0715, GooF = S = 1.011, Restrained GooF = 1.011 for all data REM R1 = 0.0351 for 6256 Fo > 4sig(Fo) and 0.0587 for all 8217 data REM 520 parameters refined using 2 restraints END WGHT 0.0241 2.3928 REM Highest difference peak 0.418, deepest hole -0.373, 1-sigma level 0.067 Q1 1 0.5241 0.9134 0.3213 11.00000 0.05 0.42 Q2 1 0.3784 0.6417 0.4055 11.00000 0.05 0.38 Q3 1 0.4206 0.6338 0.3119 11.00000 0.05 0.38 Q4 1 0.4885 0.6108 0.3366 11.00000 0.05 0.36 Q5 1 0.6829 0.6251 0.4391 11.00000 0.05 0.34 Q6 1 0.5574 0.5947 0.4429 11.00000 0.05 0.33 Q7 1 0.2825 0.6072 0.3415 11.00000 0.05 0.30 Q8 1 0.2109 0.7284 0.4202 11.00000 0.05 0.29 Q9 1 0.6659 0.5559 0.3992 11.00000 0.05 0.29 Q10 1 0.5787 0.5960 0.3366 11.00000 0.05 0.28 ; _shelx_res_checksum 35354 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 Ru Ru 0.52727(2) 0.63711(2) 0.29623(2) 0.01715(6) Uani 1 1 d . . . . . P1 P 0.61945(6) 0.59629(3) 0.40281(3) 0.01915(14) Uani 1 1 d . . . . . P2 P 0.36105(6) 0.64020(3) 0.35190(3) 0.02007(14) Uani 1 1 d . . . . . O1 O 0.47770(15) 0.55299(8) 0.23049(9) 0.0221(4) Uani 1 1 d . . . . . O2 O 0.42785(15) 0.65044(8) 0.18213(9) 0.0221(4) Uani 1 1 d . . . . . O3 O 0.68827(14) 0.63702(8) 0.24076(9) 0.0230(4) Uani 1 1 d . . . . . O4 O 0.65992(17) 0.72738(9) 0.16864(10) 0.0301(4) Uani 1 1 d D . . . . H4 H 0.616(4) 0.743(3) 0.200(2) 0.051(17) Uiso 0.64(2) 1 d D . P A 1 H6 H 0.578(7) 0.766(3) 0.219(4) 0.03(2) Uiso 0.36(2) 1 d D . P A 2 O5 O 0.56527(14) 0.73027(8) 0.34619(9) 0.0209(4) Uani 1 1 d . . . . . O6 O 0.54787(19) 0.79521(9) 0.24648(10) 0.0340(5) Uani 1 1 d D . . . . C1 C 0.5049(2) 0.58505(12) 0.46630(13) 0.0231(6) Uani 1 1 d . . . . . H1A H 0.464592 0.541025 0.458046 0.028 Uiso 1 1 calc R U . . . H1B H 0.545327 0.587063 0.517810 0.028 Uiso 1 1 calc R U . . . C2 C 0.4100(2) 0.64075(12) 0.45185(13) 0.0230(5) Uani 1 1 d . . . . . H2A H 0.446635 0.684351 0.467840 0.028 Uiso 1 1 calc R U . . . H2B H 0.339505 0.632178 0.478553 0.028 Uiso 1 1 calc R U . . . C3 C 0.4270(2) 0.58771(12) 0.17670(14) 0.0230(6) Uani 1 1 d . . . . . C4 C 0.3612(3) 0.55346(13) 0.10896(15) 0.0350(7) Uani 1 1 d . . . . . C5 C 0.3738(12) 0.4788(4) 0.1139(6) 0.048(2) Uani 0.64(2) 1 d . . P A 1 H5A H 0.328607 0.458389 0.069807 0.071 Uiso 0.64(2) 1 calc R U P A 1 H5B H 0.340448 0.462775 0.157415 0.071 Uiso 0.64(2) 1 calc R U P A 1 H5C H 0.460569 0.466607 0.117662 0.071 Uiso 0.64(2) 1 calc R U P A 1 C6 C 0.2164(10) 0.5667(5) 0.1153(6) 0.045(2) Uani 0.64(2) 1 d . . P A 1 H6A H 0.165269 0.544443 0.074615 0.067 Uiso 0.64(2) 1 calc R U P A 1 H6B H 0.199892 0.614797 0.113164 0.067 Uiso 0.64(2) 1 calc R U P A 1 H6C H 0.197281 0.548901 0.162079 0.067 Uiso 0.64(2) 1 calc R U P A 1 C5A C 0.439(3) 0.4851(8) 0.0994(10) 0.064(6) Uani 0.36(2) 1 d . . P A 2 H5D H 0.406215 0.462880 0.053390 0.097 Uiso 0.36(2) 1 calc R U P A 2 H5E H 0.433075 0.455110 0.140770 0.097 Uiso 0.36(2) 1 calc R U P A 2 H5F H 0.525595 0.496453 0.098178 0.097 Uiso 0.36(2) 1 calc R U P A 2 C6A C 0.245(2) 0.5455(19) 0.1096(14) 0.126(12) Uani 0.36(2) 1 d . . P A 2 H6D H 0.206562 0.529446 0.061440 0.189 Uiso 0.36(2) 1 calc R U P A 2 H6E H 0.207848 0.588300 0.120366 0.189 Uiso 0.36(2) 1 calc R U P A 2 H6F H 0.231401 0.512912 0.147373 0.189 Uiso 0.36(2) 1 calc R U P A 2 C7 C 0.3906(3) 0.58787(18) 0.04074(16) 0.0582(10) Uani 1 1 d . . . . . H7A H 0.477601 0.581663 0.036557 0.087 Uiso 0.64(2) 1 calc R U P A 1 H7B H 0.372866 0.635624 0.043693 0.087 Uiso 0.64(2) 1 calc R U P A 1 H7C H 0.340584 0.568704 -0.002439 0.087 Uiso 0.64(2) 1 calc R U P A 1 H7D H 0.479471 0.587529 0.040380 0.087 Uiso 0.36(2) 1 calc R U P A 2 H7E H 0.361430 0.634074 0.040167 0.087 Uiso 0.36(2) 1 calc R U P A 2 H7F H 0.350150 0.564389 -0.002736 0.087 Uiso 0.36(2) 1 calc R U P A 2 C8 C 0.7117(2) 0.67181(13) 0.18871(14) 0.0248(6) Uani 1 1 d . . . . . C9 C 0.8097(3) 0.64842(15) 0.14355(16) 0.0350(7) Uani 1 1 d . . . . . C10 C 0.9130(8) 0.6154(6) 0.1943(5) 0.080(5) Uani 0.475(10) 1 d . . P B 1 H10A H 0.880434 0.577639 0.219364 0.121 Uiso 0.475(10) 1 calc R U P B 1 H10B H 0.949485 0.647885 0.230829 0.121 Uiso 0.475(10) 1 calc R U P B 1 H10C H 0.975629 0.599508 0.165519 0.121 Uiso 0.475(10) 1 calc R U P B 1 C11 C 0.8697(9) 0.7119(5) 0.1111(6) 0.071(4) Uani 0.475(10) 1 d . . P B 1 H11A H 0.899743 0.742489 0.151130 0.107 Uiso 0.475(10) 1 calc R U P B 1 H11B H 0.808116 0.734652 0.076093 0.107 Uiso 0.475(10) 1 calc R U P B 1 H11C H 0.938154 0.697763 0.085921 0.107 Uiso 0.475(10) 1 calc R U P B 1 C12 C 0.7512(8) 0.6072(7) 0.0844(6) 0.091(6) Uani 0.475(10) 1 d . . P B 1 H12A H 0.716352 0.567499 0.104875 0.137 Uiso 0.475(10) 1 calc R U P B 1 H12B H 0.811746 0.593449 0.053065 0.137 Uiso 0.475(10) 1 calc R U P B 1 H12C H 0.685667 0.632535 0.055223 0.137 Uiso 0.475(10) 1 calc R U P B 1 C10A C 0.9235(7) 0.6820(6) 0.1719(6) 0.089(5) Uani 0.525(10) 1 d . . P B 2 H10D H 0.946473 0.670405 0.223771 0.134 Uiso 0.525(10) 1 calc R U P B 2 H10E H 0.912171 0.730358 0.167156 0.134 Uiso 0.525(10) 1 calc R U P B 2 H10F H 0.988401 0.667783 0.143903 0.134 Uiso 0.525(10) 1 calc R U P B 2 C11A C 0.7715(8) 0.6670(6) 0.0629(4) 0.075(4) Uani 0.525(10) 1 d . . P B 2 H11D H 0.761904 0.715477 0.058448 0.112 Uiso 0.525(10) 1 calc R U P B 2 H11E H 0.693538 0.645229 0.044665 0.112 Uiso 0.525(10) 1 calc R U P B 2 H11F H 0.834595 0.652093 0.033827 0.112 Uiso 0.525(10) 1 calc R U P B 2 C12A C 0.8221(10) 0.5714(4) 0.1481(6) 0.085(5) Uani 0.525(10) 1 d . . P B 2 H12D H 0.840893 0.557822 0.199599 0.127 Uiso 0.525(10) 1 calc R U P B 2 H12E H 0.888208 0.556921 0.121157 0.127 Uiso 0.525(10) 1 calc R U P B 2 H12F H 0.744859 0.550777 0.126286 0.127 Uiso 0.525(10) 1 calc R U P B 2 C13 C 0.5606(2) 0.78609(12) 0.31518(14) 0.0236(6) Uani 1 1 d . . . . . C14 C 0.5722(2) 0.84777(12) 0.36447(15) 0.0280(6) Uani 1 1 d . . . . . C15 C 0.5812(3) 0.82846(15) 0.44485(16) 0.0510(9) Uani 1 1 d . . . . . H15A H 0.585536 0.868873 0.475100 0.076 Uiso 1 1 calc R U . . . H15B H 0.655100 0.801589 0.458712 0.076 Uiso 1 1 calc R U . . . H15C H 0.508834 0.802436 0.452646 0.076 Uiso 1 1 calc R U . . . C16 C 0.6866(4) 0.88521(19) 0.3507(2) 0.0746(13) Uani 1 1 d . . . . . H16A H 0.758077 0.855915 0.361442 0.112 Uiso 1 1 calc R U . . . H16B H 0.697516 0.924538 0.382636 0.112 Uiso 1 1 calc R U . . . H16C H 0.678154 0.899326 0.299243 0.112 Uiso 1 1 calc R U . . . C17 C 0.4593(3) 0.89130(17) 0.3450(2) 0.0673(12) Uani 1 1 d . . . . . H17A H 0.464031 0.929745 0.378210 0.101 Uiso 1 1 calc R U . . . H17B H 0.385647 0.865253 0.350031 0.101 Uiso 1 1 calc R U . . . H17C H 0.455457 0.906936 0.294240 0.101 Uiso 1 1 calc R U . . . C18 C 0.6956(2) 0.51517(12) 0.40276(14) 0.0214(5) Uani 1 1 d . . . . . C19 C 0.6616(3) 0.47109(13) 0.34530(15) 0.0313(6) Uani 1 1 d . . . . . H19 H 0.600322 0.483607 0.306125 0.038 Uiso 1 1 calc R U . . . C20 C 0.7165(3) 0.40897(14) 0.34480(16) 0.0376(7) Uani 1 1 d . . . . . H20 H 0.690506 0.378703 0.305993 0.045 Uiso 1 1 calc R U . . . C21 C 0.8081(2) 0.39047(13) 0.39963(15) 0.0311(7) Uani 1 1 d . . . . . H21 H 0.846471 0.348137 0.398305 0.037 Uiso 1 1 calc R U . . . C22 C 0.8433(2) 0.43393(12) 0.45630(15) 0.0284(6) Uani 1 1 d . . . . . H22 H 0.906588 0.421625 0.494377 0.034 Uiso 1 1 calc R U . . . C23 C 0.7872(2) 0.49563(12) 0.45841(14) 0.0257(6) Uani 1 1 d . . . . . H23 H 0.811552 0.524932 0.498384 0.031 Uiso 1 1 calc R U . . . C24 C 0.7389(2) 0.64860(11) 0.45288(14) 0.0229(6) Uani 1 1 d . . . . . C25 C 0.7429(3) 0.66784(14) 0.52532(16) 0.0393(7) Uani 1 1 d . . . . . H25 H 0.678837 0.654664 0.551922 0.047 Uiso 1 1 calc R U . . . C26 C 0.8389(3) 0.70612(15) 0.55983(17) 0.0468(8) Uani 1 1 d . . . . . H26 H 0.840636 0.718651 0.609795 0.056 Uiso 1 1 calc R U . . . C27 C 0.9302(3) 0.72561(14) 0.52236(18) 0.0410(8) Uani 1 1 d . . . . . H27 H 0.996281 0.751594 0.546024 0.049 Uiso 1 1 calc R U . . . C28 C 0.9270(3) 0.70766(15) 0.4498(2) 0.0478(9) Uani 1 1 d . . . . . H28 H 0.990944 0.721452 0.423408 0.057 Uiso 1 1 calc R U . . . C29 C 0.8314(2) 0.66971(14) 0.41516(17) 0.0353(7) Uani 1 1 d . . . . . H29 H 0.829449 0.658093 0.364917 0.042 Uiso 1 1 calc R U . . . C30 C 0.2510(2) 0.57115(12) 0.34207(13) 0.0228(6) Uani 1 1 d . . . . . C31 C 0.2918(2) 0.50668(12) 0.33121(14) 0.0274(6) Uani 1 1 d . . . . . H31 H 0.374784 0.499472 0.324583 0.033 Uiso 1 1 calc R U . . . C32 C 0.2130(3) 0.45321(14) 0.32999(15) 0.0348(7) Uani 1 1 d . . . . . H32 H 0.242228 0.409478 0.322628 0.042 Uiso 1 1 calc R U . . . C33 C 0.0927(3) 0.46244(15) 0.33929(16) 0.0375(7) Uani 1 1 d . . . . . H33 H 0.039412 0.425203 0.339439 0.045 Uiso 1 1 calc R U . . . C34 C 0.0497(3) 0.52602(15) 0.34842(16) 0.0377(7) Uani 1 1 d . . . . . H34 H -0.033972 0.532735 0.353678 0.045 Uiso 1 1 calc R U . . . C35 C 0.1285(2) 0.58042(14) 0.34994(14) 0.0301(6) Uani 1 1 d . . . . . H35 H 0.098415 0.624135 0.356396 0.036 Uiso 1 1 calc R U . . . C36 C 0.2646(2) 0.71369(12) 0.33187(15) 0.0248(6) Uani 1 1 d . . . . . C37 C 0.2218(3) 0.75197(13) 0.38588(16) 0.0349(7) Uani 1 1 d . . . . . H37 H 0.244123 0.740825 0.436186 0.042 Uiso 1 1 calc R U . . . C38 C 0.1464(3) 0.80663(15) 0.36649(18) 0.0441(8) Uani 1 1 d . . . . . H38 H 0.118069 0.832917 0.403712 0.053 Uiso 1 1 calc R U . . . C39 C 0.1126(3) 0.82282(14) 0.29407(19) 0.0423(8) Uani 1 1 d . . . . . H39 H 0.059745 0.859639 0.281087 0.051 Uiso 1 1 calc R U . . . C40 C 0.1554(3) 0.78570(14) 0.24055(17) 0.0381(7) Uani 1 1 d . . . . . H40 H 0.132781 0.797238 0.190387 0.046 Uiso 1 1 calc R U . . . C41 C 0.2316(2) 0.73139(13) 0.25884(16) 0.0310(6) Uani 1 1 d . . . . . H41 H 0.261267 0.706219 0.221226 0.037 Uiso 1 1 calc R U . . . 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 0.02044(10) 0.01694(10) 0.01400(10) 0.00119(9) 0.00210(7) -0.00137(9) P1 0.0240(3) 0.0172(3) 0.0159(3) 0.0012(3) 0.0018(3) 0.0001(3) P2 0.0218(3) 0.0189(3) 0.0199(3) 0.0010(3) 0.0043(3) -0.0013(3) O1 0.0288(10) 0.0196(9) 0.0172(9) 0.0007(7) 0.0006(8) -0.0016(7) O2 0.0269(9) 0.0183(10) 0.0201(9) 0.0001(7) -0.0005(7) -0.0021(7) O3 0.0232(9) 0.0278(9) 0.0187(9) 0.0045(8) 0.0051(7) 0.0008(8) O4 0.0354(11) 0.0307(11) 0.0258(11) 0.0076(9) 0.0102(9) 0.0028(9) O5 0.0261(9) 0.0171(9) 0.0191(9) 0.0010(7) 0.0011(7) -0.0020(7) O6 0.0553(13) 0.0254(11) 0.0211(11) 0.0038(9) 0.0041(10) 0.0080(9) C1 0.0307(14) 0.0224(13) 0.0165(13) 0.0012(10) 0.0048(11) -0.0041(11) C2 0.0274(13) 0.0229(13) 0.0198(13) -0.0003(11) 0.0074(11) -0.0033(11) C3 0.0247(14) 0.0243(14) 0.0198(14) -0.0025(11) 0.0028(11) -0.0041(11) C4 0.054(2) 0.0246(15) 0.0228(16) 0.0001(12) -0.0081(14) -0.0078(13) C5 0.062(6) 0.034(3) 0.042(4) -0.008(3) -0.012(4) -0.002(4) C6 0.028(4) 0.060(4) 0.042(5) -0.005(4) -0.008(3) -0.010(3) C5A 0.124(17) 0.029(6) 0.032(7) -0.020(5) -0.018(10) 0.010(9) C6A 0.049(13) 0.25(3) 0.088(13) -0.112(17) 0.025(10) -0.052(16) C7 0.085(3) 0.067(2) 0.0199(17) -0.0039(16) -0.0028(17) -0.022(2) C8 0.0228(14) 0.0325(16) 0.0182(14) -0.0018(12) 0.0003(11) -0.0033(11) C9 0.0310(15) 0.0471(19) 0.0296(16) 0.0049(14) 0.0133(13) 0.0059(14) C10 0.041(5) 0.143(13) 0.062(6) 0.035(7) 0.025(5) 0.053(7) C11 0.059(6) 0.091(7) 0.074(8) 0.028(5) 0.044(6) 0.006(5) C12 0.055(6) 0.134(12) 0.091(10) -0.073(10) 0.034(6) 0.002(7) C10A 0.035(4) 0.122(10) 0.115(10) -0.039(9) 0.028(5) -0.008(5) C11A 0.082(7) 0.117(9) 0.033(4) 0.011(5) 0.033(4) 0.038(7) C12A 0.118(10) 0.054(5) 0.100(9) 0.004(5) 0.083(9) 0.028(5) C13 0.0213(14) 0.0258(14) 0.0234(15) 0.0000(11) 0.0014(11) 0.0005(11) C14 0.0396(16) 0.0189(14) 0.0246(15) -0.0010(11) 0.0015(12) -0.0029(11) C15 0.091(3) 0.0310(17) 0.0297(18) -0.0100(14) 0.0047(18) -0.0078(17) C16 0.089(3) 0.067(3) 0.074(3) -0.029(2) 0.033(2) -0.051(2) C17 0.089(3) 0.047(2) 0.059(2) -0.0178(18) -0.015(2) 0.034(2) C18 0.0264(14) 0.0184(13) 0.0205(14) 0.0027(10) 0.0069(11) 0.0008(10) C19 0.0396(16) 0.0263(15) 0.0258(16) -0.0010(12) -0.0025(13) 0.0076(12) C20 0.0518(19) 0.0267(15) 0.0333(17) -0.0098(13) 0.0022(15) 0.0065(14) C21 0.0377(16) 0.0243(14) 0.0337(17) 0.0028(12) 0.0133(13) 0.0124(12) C22 0.0302(15) 0.0272(15) 0.0283(16) 0.0058(12) 0.0063(12) 0.0065(12) C23 0.0338(15) 0.0231(14) 0.0206(14) 0.0018(11) 0.0049(12) -0.0019(12) C24 0.0271(14) 0.0167(13) 0.0228(14) 0.0020(10) -0.0039(11) 0.0043(10) C25 0.0518(19) 0.0401(17) 0.0253(16) -0.0009(13) 0.0026(14) -0.0161(15) C26 0.065(2) 0.0421(19) 0.0287(18) -0.0065(14) -0.0102(16) -0.0116(17) C27 0.0346(17) 0.0242(15) 0.057(2) -0.0078(15) -0.0194(16) 0.0035(13) C28 0.0278(17) 0.049(2) 0.067(3) -0.0112(17) 0.0058(16) -0.0081(14) C29 0.0305(16) 0.0389(17) 0.0371(18) -0.0104(14) 0.0064(13) -0.0051(13) C30 0.0248(14) 0.0290(14) 0.0149(13) 0.0014(11) 0.0041(11) -0.0043(11) C31 0.0304(15) 0.0265(15) 0.0265(15) -0.0016(12) 0.0081(12) -0.0058(12) C32 0.0475(19) 0.0274(15) 0.0304(17) -0.0022(12) 0.0084(14) -0.0106(13) C33 0.0401(18) 0.0373(17) 0.0362(18) -0.0044(14) 0.0094(14) -0.0213(14) C34 0.0277(15) 0.051(2) 0.0355(18) -0.0009(15) 0.0083(13) -0.0118(14) C35 0.0283(15) 0.0354(16) 0.0273(16) -0.0017(12) 0.0063(12) -0.0045(12) C36 0.0215(14) 0.0216(13) 0.0317(16) 0.0032(11) 0.0054(12) -0.0018(11) C37 0.0392(17) 0.0313(16) 0.0357(17) 0.0024(13) 0.0099(14) 0.0078(13) C38 0.050(2) 0.0369(18) 0.048(2) -0.0013(15) 0.0159(17) 0.0158(15) C39 0.0370(17) 0.0294(16) 0.060(2) 0.0058(15) 0.0055(16) 0.0140(13) C40 0.0372(17) 0.0366(17) 0.0388(19) 0.0109(14) -0.0013(14) 0.0047(14) C41 0.0329(16) 0.0281(15) 0.0324(16) 0.0035(12) 0.0054(13) 0.0019(12) 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' 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' 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 O5 Ru O1 170.42(6) . . ? O5 Ru O3 94.60(6) . . ? O1 Ru O3 83.86(6) . . ? O5 Ru P2 84.29(5) . . ? O1 Ru P2 97.02(5) . . ? O3 Ru P2 178.33(5) . . ? O5 Ru P1 84.43(5) . . ? O1 Ru P1 105.13(5) . . ? O3 Ru P1 96.33(5) . . ? P2 Ru P1 84.81(2) . . ? O5 Ru O2 110.21(6) . . ? O1 Ru O2 60.24(6) . . ? O3 Ru O2 83.43(6) . . ? P2 Ru O2 95.78(5) . . ? P1 Ru O2 165.35(4) . . ? O5 Ru C3 140.18(7) . . ? O1 Ru C3 30.27(7) . . ? O3 Ru C3 82.99(7) . . ? P2 Ru C3 97.05(6) . . ? P1 Ru C3 135.38(6) . . ? O2 Ru C3 29.97(7) . . ? C24 P1 C18 102.22(11) . . ? C24 P1 C1 105.01(12) . . ? C18 P1 C1 104.22(11) . . ? C24 P1 Ru 116.08(8) . . ? C18 P1 Ru 118.54(8) . . ? C1 P1 Ru 109.35(8) . . ? C36 P2 C30 103.34(11) . . ? C36 P2 C2 106.17(12) . . ? C30 P2 C2 101.60(11) . . ? C36 P2 Ru 115.12(8) . . ? C30 P2 Ru 120.71(8) . . ? C2 P2 Ru 108.30(8) . . ? C3 O1 Ru 93.40(14) . . ? C3 O2 Ru 87.30(14) . . ? C8 O3 Ru 129.43(16) . . ? C8 O4 H4 114(4) . . ? C13 O5 Ru 127.03(16) . . ? C13 O6 H6 119(5) . . ? C2 C1 P1 108.19(16) . . ? C2 C1 H1A 110.1 . . ? P1 C1 H1A 110.1 . . ? C2 C1 H1B 110.1 . . ? P1 C1 H1B 110.1 . . ? H1A C1 H1B 108.4 . . ? C1 C2 P2 105.53(16) . . ? C1 C2 H2A 110.6 . . ? P2 C2 H2A 110.6 . . ? C1 C2 H2B 110.6 . . ? P2 C2 H2B 110.6 . . ? H2A C2 H2B 108.8 . . ? O2 C3 O1 119.0(2) . . ? O2 C3 C4 120.9(2) . . ? O1 C3 C4 119.9(2) . . ? O2 C3 Ru 62.73(12) . . ? O1 C3 Ru 56.32(12) . . ? C4 C3 Ru 174.81(18) . . ? C6A C4 C7 113.1(14) . . ? C5 C4 C7 118.5(5) . . ? C6A C4 C3 114.2(11) . . ? C5 C4 C3 111.8(4) . . ? C7 C4 C3 110.1(2) . . ? C5 C4 C6 103.9(6) . . ? C7 C4 C6 108.1(4) . . ? C3 C4 C6 103.1(4) . . ? C6A C4 C5A 115.8(13) . . ? C7 C4 C5A 96.6(10) . . ? C3 C4 C5A 105.6(6) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C4 C5A H5D 109.5 . . ? C4 C5A H5E 109.5 . . ? H5D C5A H5E 109.5 . . ? C4 C5A H5F 109.5 . . ? H5D C5A H5F 109.5 . . ? H5E C5A H5F 109.5 . . ? C4 C6A H6D 109.5 . . ? C4 C6A H6E 109.5 . . ? H6D C6A H6E 109.5 . . ? C4 C6A H6F 109.5 . . ? H6D C6A H6F 109.5 . . ? H6E C6A H6F 109.5 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C4 C7 H7D 109.5 . . ? C4 C7 H7E 109.5 . . ? H7D C7 H7E 109.5 . . ? C4 C7 H7F 109.5 . . ? H7D C7 H7F 109.5 . . ? H7E C7 H7F 109.5 . . ? O3 C8 O4 125.3(2) . . ? O3 C8 C9 119.1(2) . . ? O4 C8 C9 115.5(2) . . ? C12 C9 C10 115.6(7) . . ? C12 C9 C8 108.0(4) . . ? C10A C9 C8 107.6(4) . . ? C10 C9 C8 109.0(4) . . ? C10A C9 C11A 110.1(6) . . ? C8 C9 C11A 109.4(3) . . ? C10A C9 C12A 112.1(6) . . ? C8 C9 C12A 109.9(3) . . ? C11A C9 C12A 107.7(6) . . ? C12 C9 C11 110.0(7) . . ? C10 C9 C11 105.3(6) . . ? C8 C9 C11 108.8(4) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C9 C10A H10D 109.5 . . ? C9 C10A H10E 109.5 . . ? H10D C10A H10E 109.5 . . ? C9 C10A H10F 109.5 . . ? H10D C10A H10F 109.5 . . ? H10E C10A H10F 109.5 . . ? C9 C11A H11D 109.5 . . ? C9 C11A H11E 109.5 . . ? H11D C11A H11E 109.5 . . ? C9 C11A H11F 109.5 . . ? H11D C11A H11F 109.5 . . ? H11E C11A H11F 109.5 . . ? C9 C12A H12D 109.5 . . ? C9 C12A H12E 109.5 . . ? H12D C12A H12E 109.5 . . ? C9 C12A H12F 109.5 . . ? H12D C12A H12F 109.5 . . ? H12E C12A H12F 109.5 . . ? O5 C13 O6 125.1(2) . . ? O5 C13 C14 117.2(2) . . ? O6 C13 C14 117.7(2) . . ? C15 C14 C16 110.1(3) . . ? C15 C14 C17 108.5(3) . . ? C16 C14 C17 110.4(3) . . ? C15 C14 C13 111.1(2) . . ? C16 C14 C13 107.7(2) . . ? C17 C14 C13 109.0(2) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C23 118.2(2) . . ? C19 C18 P1 119.37(19) . . ? C23 C18 P1 122.43(19) . . ? C20 C19 C18 120.3(3) . . ? C20 C19 H19 119.8 . . ? C18 C19 H19 119.8 . . ? C21 C20 C19 121.0(3) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C22 C21 C20 119.1(2) . . ? C22 C21 H21 120.4 . . ? C20 C21 H21 120.4 . . ? C21 C22 C23 120.5(3) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? C22 C23 C18 120.8(2) . . ? C22 C23 H23 119.6 . . ? C18 C23 H23 119.6 . . ? C29 C24 C25 118.2(2) . . ? C29 C24 P1 117.0(2) . . ? C25 C24 P1 124.7(2) . . ? C24 C25 C26 121.0(3) . . ? C24 C25 H25 119.5 . . ? C26 C25 H25 119.5 . . ? C27 C26 C25 120.0(3) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C26 C27 C28 119.8(3) . . ? C26 C27 H27 120.1 . . ? C28 C27 H27 120.1 . . ? C27 C28 C29 120.4(3) . . ? C27 C28 H28 119.8 . . ? C29 C28 H28 119.8 . . ? C24 C29 C28 120.5(3) . . ? C24 C29 H29 119.7 . . ? C28 C29 H29 119.7 . . ? C35 C30 C31 118.5(2) . . ? C35 C30 P2 121.9(2) . . ? C31 C30 P2 119.52(19) . . ? C32 C31 C30 120.6(3) . . ? C32 C31 H31 119.7 . . ? C30 C31 H31 119.7 . . ? C33 C32 C31 120.7(3) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C32 C33 C34 119.6(3) . . ? C32 C33 H33 120.2 . . ? C34 C33 H33 120.2 . . ? C33 C34 C35 120.2(3) . . ? C33 C34 H34 119.9 . . ? C35 C34 H34 119.9 . . ? C30 C35 C34 120.4(3) . . ? C30 C35 H35 119.8 . . ? C34 C35 H35 119.8 . . ? C41 C36 C37 118.8(2) . . ? C41 C36 P2 118.0(2) . . ? C37 C36 P2 123.2(2) . . ? C36 C37 C38 120.1(3) . . ? C36 C37 H37 119.9 . . ? C38 C37 H37 119.9 . . ? C39 C38 C37 120.5(3) . . ? C39 C38 H38 119.8 . . ? C37 C38 H38 119.8 . . ? C40 C39 C38 119.7(3) . . ? C40 C39 H39 120.1 . . ? C38 C39 H39 120.1 . . ? C39 C40 C41 120.6(3) . . ? C39 C40 H40 119.7 . . ? C41 C40 H40 119.7 . . ? C40 C41 C36 120.3(3) . . ? C40 C41 H41 119.9 . . ? C36 C41 H41 119.9 . . ? 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 Ru O5 2.0972(16) . ? Ru O1 2.1021(16) . ? Ru O3 2.1657(16) . ? Ru P2 2.2198(6) . ? Ru P1 2.2336(7) . ? Ru O2 2.2438(16) . ? Ru C3 2.522(2) . ? P1 C24 1.828(3) . ? P1 C18 1.830(2) . ? P1 C1 1.848(2) . ? P2 C36 1.824(3) . ? P2 C30 1.832(2) . ? P2 C2 1.842(2) . ? O1 C3 1.273(3) . ? O2 C3 1.261(3) . ? O3 C8 1.240(3) . ? O4 C8 1.282(3) . ? O4 H4 0.858(19) . ? O5 C13 1.254(3) . ? O6 C13 1.265(3) . ? O6 H6 0.86(2) . ? C1 C2 1.527(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.516(3) . ? C4 C6A 1.30(2) . ? C4 C5 1.504(9) . ? C4 C7 1.506(4) . ? C4 C6 1.639(11) . ? C4 C5A 1.641(18) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C5A H5D 0.9800 . ? C5A H5E 0.9800 . ? C5A H5F 0.9800 . ? C6A H6D 0.9800 . ? C6A H6E 0.9800 . ? C6A H6F 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C7 H7D 0.9800 . ? C7 H7E 0.9800 . ? C7 H7F 0.9800 . ? C8 C9 1.525(4) . ? C9 C12 1.445(9) . ? C9 C10A 1.454(8) . ? C9 C10 1.519(8) . ? C9 C11A 1.531(8) . ? C9 C12A 1.551(8) . ? C9 C11 1.588(8) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C10A H10D 0.9800 . ? C10A H10E 0.9800 . ? C10A H10F 0.9800 . ? C11A H11D 0.9800 . ? C11A H11E 0.9800 . ? C11A H11F 0.9800 . ? C12A H12D 0.9800 . ? C12A H12E 0.9800 . ? C12A H12F 0.9800 . ? C13 C14 1.528(3) . ? C14 C15 1.518(4) . ? C14 C16 1.519(4) . ? C14 C17 1.521(4) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.388(3) . ? C18 C23 1.390(3) . ? C19 C20 1.385(4) . ? C19 H19 0.9500 . ? C20 C21 1.375(4) . ? C20 H20 0.9500 . ? C21 C22 1.372(4) . ? C21 H21 0.9500 . ? C22 C23 1.385(3) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C29 1.377(4) . ? C24 C25 1.382(4) . ? C25 C26 1.388(4) . ? C25 H25 0.9500 . ? C26 C27 1.353(4) . ? C26 H26 0.9500 . ? C27 C28 1.378(4) . ? C27 H27 0.9500 . ? C28 C29 1.381(4) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C35 1.390(3) . ? C30 C31 1.392(3) . ? C31 C32 1.378(4) . ? C31 H31 0.9500 . ? C32 C33 1.372(4) . ? C32 H32 0.9500 . ? C33 C34 1.378(4) . ? C33 H33 0.9500 . ? C34 C35 1.392(4) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 C41 1.388(4) . ? C36 C37 1.388(4) . ? C37 C38 1.392(4) . ? C37 H37 0.9500 . ? C38 C39 1.371(4) . ? C38 H38 0.9500 . ? C39 C40 1.369(4) . ? C39 H39 0.9500 . ? C40 C41 1.387(4) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O4 H4 O6 0.858(19) 1.60(3) 2.431(3) 161(6) . yes O6 H6 O4 0.86(2) 1.59(3) 2.431(3) 165(8) . yes 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 C24 P1 C1 C2 90.95(18) . . . . ? C18 P1 C1 C2 -161.96(17) . . . . ? Ru P1 C1 C2 -34.26(18) . . . . ? P1 C1 C2 P2 50.53(18) . . . . ? C36 P2 C2 C1 -172.07(16) . . . . ? C30 P2 C2 C1 80.19(17) . . . . ? Ru P2 C2 C1 -47.91(17) . . . . ? Ru O2 C3 O1 -1.1(2) . . . . ? Ru O2 C3 C4 175.8(2) . . . . ? Ru O1 C3 O2 1.2(2) . . . . ? Ru O1 C3 C4 -175.7(2) . . . . ? O2 C3 C4 C6A -83.2(19) . . . . ? O1 C3 C4 C6A 93.7(19) . . . . ? O2 C3 C4 C5 179.1(6) . . . . ? O1 C3 C4 C5 -4.0(7) . . . . ? O2 C3 C4 C7 45.2(4) . . . . ? O1 C3 C4 C7 -137.9(3) . . . . ? O2 C3 C4 C6 -69.9(4) . . . . ? O1 C3 C4 C6 107.0(4) . . . . ? O2 C3 C4 C5A 148.5(12) . . . . ? O1 C3 C4 C5A -34.6(12) . . . . ? Ru O3 C8 O4 19.6(4) . . . . ? Ru O3 C8 C9 -160.53(18) . . . . ? O3 C8 C9 C12 89.2(7) . . . . ? O4 C8 C9 C12 -90.8(7) . . . . ? O3 C8 C9 C10A -96.7(6) . . . . ? O4 C8 C9 C10A 83.2(6) . . . . ? O3 C8 C9 C10 -37.1(7) . . . . ? O4 C8 C9 C10 142.8(6) . . . . ? O3 C8 C9 C11A 143.7(5) . . . . ? O4 C8 C9 C11A -36.4(6) . . . . ? O3 C8 C9 C12A 25.6(6) . . . . ? O4 C8 C9 C12A -154.5(6) . . . . ? O3 C8 C9 C11 -151.4(5) . . . . ? O4 C8 C9 C11 28.5(6) . . . . ? Ru O5 C13 O6 -10.2(4) . . . . ? Ru O5 C13 C14 170.38(16) . . . . ? O5 C13 C14 C15 -2.9(3) . . . . ? O6 C13 C14 C15 177.6(3) . . . . ? O5 C13 C14 C16 117.8(3) . . . . ? O6 C13 C14 C16 -61.7(3) . . . . ? O5 C13 C14 C17 -122.4(3) . . . . ? O6 C13 C14 C17 58.1(3) . . . . ? C24 P1 C18 C19 -150.8(2) . . . . ? C1 P1 C18 C19 100.0(2) . . . . ? Ru P1 C18 C19 -21.8(2) . . . . ? C24 P1 C18 C23 29.1(2) . . . . ? C1 P1 C18 C23 -80.1(2) . . . . ? Ru P1 C18 C23 158.14(18) . . . . ? C23 C18 C19 C20 1.2(4) . . . . ? P1 C18 C19 C20 -178.9(2) . . . . ? C18 C19 C20 C21 -2.1(4) . . . . ? C19 C20 C21 C22 1.4(4) . . . . ? C20 C21 C22 C23 0.1(4) . . . . ? C21 C22 C23 C18 -1.0(4) . . . . ? C19 C18 C23 C22 0.3(4) . . . . ? P1 C18 C23 C22 -179.63(19) . . . . ? C18 P1 C24 C29 77.1(2) . . . . ? C1 P1 C24 C29 -174.4(2) . . . . ? Ru P1 C24 C29 -53.5(2) . . . . ? C18 P1 C24 C25 -102.6(2) . . . . ? C1 P1 C24 C25 6.0(3) . . . . ? Ru P1 C24 C25 126.9(2) . . . . ? C29 C24 C25 C26 -1.5(4) . . . . ? P1 C24 C25 C26 178.1(2) . . . . ? C24 C25 C26 C27 0.5(5) . . . . ? C25 C26 C27 C28 0.4(5) . . . . ? C26 C27 C28 C29 -0.2(5) . . . . ? C25 C24 C29 C28 1.7(4) . . . . ? P1 C24 C29 C28 -178.0(2) . . . . ? C27 C28 C29 C24 -0.8(5) . . . . ? C36 P2 C30 C35 -23.8(2) . . . . ? C2 P2 C30 C35 86.1(2) . . . . ? Ru P2 C30 C35 -154.24(18) . . . . ? C36 P2 C30 C31 160.5(2) . . . . ? C2 P2 C30 C31 -89.6(2) . . . . ? Ru P2 C30 C31 30.1(2) . . . . ? C35 C30 C31 C32 -1.5(4) . . . . ? P2 C30 C31 C32 174.4(2) . . . . ? C30 C31 C32 C33 0.1(4) . . . . ? C31 C32 C33 C34 1.4(4) . . . . ? C32 C33 C34 C35 -1.5(4) . . . . ? C31 C30 C35 C34 1.3(4) . . . . ? P2 C30 C35 C34 -174.4(2) . . . . ? C33 C34 C35 C30 0.2(4) . . . . ? C30 P2 C36 C41 -83.9(2) . . . . ? C2 P2 C36 C41 169.6(2) . . . . ? Ru P2 C36 C41 49.8(2) . . . . ? C30 P2 C36 C37 95.3(2) . . . . ? C2 P2 C36 C37 -11.2(3) . . . . ? Ru P2 C36 C37 -131.0(2) . . . . ? C41 C36 C37 C38 0.6(4) . . . . ? P2 C36 C37 C38 -178.6(2) . . . . ? C36 C37 C38 C39 0.6(5) . . . . ? C37 C38 C39 C40 -1.3(5) . . . . ? C38 C39 C40 C41 0.7(5) . . . . ? C39 C40 C41 C36 0.5(4) . . . . ? C37 C36 C41 C40 -1.1(4) . . . . ? P2 C36 C41 C40 178.1(2) . . . . ?