#------------------------------------------------------------------------------ #$Date: 2024-11-22 00:36:26 +0200 (Fri, 22 Nov 2024) $ #$Revision: 296048 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573247.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_1573247 _journal_paper_doi 10.1039/D4CY01032A _chemical_formula_moiety 'C41 H36 O6 P2 Ru' _chemical_formula_sum 'C41 H36 O6 P2 Ru' _chemical_formula_weight 787.71 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens mixed _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 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 17.38650(12) _cell_length_b 18.59091(14) _cell_length_c 22.10176(13) _cell_measurement_reflns_used 38749 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 72.7740 _cell_measurement_theta_min 4.0160 _cell_volume 7143.97(8) _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 1.000 _diffrn_measured_fraction_theta_max 0.998 _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 0.0509 _diffrn_reflns_av_unetI/netI 0.0191 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 97666 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.948 _diffrn_reflns_theta_min 4.000 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 4.792 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.65840 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.465 _exptl_crystal_description block _exptl_crystal_F_000 3232 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: acetone' _exptl_crystal_size_max 0.367 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.170 _refine_diff_density_max 0.861 _refine_diff_density_min -0.532 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 459 _refine_ls_number_reflns 7121 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.106 _refine_ls_R_factor_all 0.0393 _refine_ls_R_factor_gt 0.0358 _refine_ls_shift/su_max 0.003 _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^+9.9593P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0863 _refine_ls_wR_factor_ref 0.0887 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6534 _reflns_number_total 7121 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4cy01032a2.cif _cod_data_source_block s23uh8 _cod_database_code 1573247 _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 0.272 _shelx_estimated_absorpt_t_max 0.496 _oxdiff_exptl_absorpt_empirical_full_min 0.769 _oxdiff_exptl_absorpt_empirical_full_max 1.341 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _shelx_res_file ; TITL s23uh8 in Pbca s23uh8.res created by SHELXL-2018/3 at 17:49:02 on 17-Feb-2023 CELL 1.54184 17.38650 18.59091 22.10176 90.000 90.000 90.000 ZERR 8 0.00012 0.00014 0.00013 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H O P RU UNIT 328 288 48 16 8 OMIT 0 10 0 OMIT 3 12 23 OMIT 2 0 24 OMIT 21 1 6 ACTA FMAP 2 PLAN 5 BOND $H CONF HTAB O6 O2 HTAB O6 O4 LIST 4 L.S. 10 TEMP -123.00 SIZE 0.170 0.220 0.367 WGHT 0.035800 9.959300 FVAR 1.60775 RU 5 0.559615 0.710040 0.707820 11.00000 0.02071 0.02599 = 0.02416 0.00096 -0.00113 0.00108 P1 4 0.629240 0.748464 0.789041 11.00000 0.02542 0.03227 = 0.02400 -0.00037 -0.00342 0.00369 P2 4 0.670670 0.654848 0.677707 11.00000 0.01981 0.03177 = 0.02314 0.00147 0.00062 0.00032 O1 3 0.490837 0.658467 0.640012 11.00000 0.02558 0.03656 = 0.03709 -0.00795 -0.00463 -0.00127 O2 3 0.391865 0.735516 0.633924 11.00000 0.04051 0.03820 = 0.03988 -0.00366 -0.00902 0.00754 O3 3 0.536573 0.619905 0.763916 11.00000 0.02923 0.03121 = 0.03558 0.00559 0.00723 0.00076 O4 3 0.423460 0.647690 0.806156 11.00000 0.02594 0.05050 = 0.04307 0.00983 0.00648 0.00603 C1 1 0.748088 0.687280 0.727798 11.00000 0.02137 0.04889 = 0.03193 -0.00240 -0.00028 0.00169 AFIX 23 H1A 2 0.791837 0.653207 0.727050 11.00000 -1.20000 H1B 2 0.766660 0.734774 0.713765 11.00000 -1.20000 AFIX 0 C2 1 0.716373 0.693487 0.791958 11.00000 0.02724 0.04338 = 0.03043 0.00033 -0.00215 0.00794 AFIX 23 H2A 2 0.754958 0.716236 0.818771 11.00000 -1.20000 H2B 2 0.704244 0.645138 0.808125 11.00000 -1.20000 AFIX 0 C3 1 0.654916 0.843299 0.793429 11.00000 0.02846 0.03651 = 0.02254 -0.00105 0.00355 -0.00468 C4 1 0.721831 0.866549 0.822411 11.00000 0.03328 0.04826 = 0.03064 -0.00093 -0.00213 -0.00497 AFIX 43 H4 2 0.760335 0.832828 0.833616 11.00000 -1.20000 AFIX 0 C5 1 0.731828 0.939262 0.834786 11.00000 0.04142 0.05435 = 0.04116 -0.00684 -0.00369 -0.01559 AFIX 43 H5 2 0.777090 0.955083 0.854853 11.00000 -1.20000 AFIX 0 C6 1 0.676221 0.988838 0.818054 11.00000 0.05763 0.03913 = 0.04237 -0.00956 0.01241 -0.01499 AFIX 43 H6 2 0.683164 1.038344 0.827201 11.00000 -1.20000 AFIX 0 C7 1 0.610701 0.966427 0.788097 11.00000 0.04418 0.03749 = 0.03989 -0.00010 0.00760 0.00135 AFIX 43 H7 2 0.572877 1.000507 0.776245 11.00000 -1.20000 AFIX 0 C8 1 0.600335 0.893923 0.775376 11.00000 0.03386 0.03683 = 0.03256 -0.00205 -0.00017 -0.00224 AFIX 43 H8 2 0.555677 0.878668 0.754192 11.00000 -1.20000 AFIX 0 C9 1 0.583597 0.737152 0.863789 11.00000 0.03429 0.03374 = 0.02592 0.00246 -0.00266 -0.00074 C10 1 0.610510 0.689002 0.906836 11.00000 0.03476 0.03660 = 0.03563 0.00272 -0.00065 0.00258 AFIX 43 H10 2 0.651765 0.657437 0.897382 11.00000 -1.20000 AFIX 0 C11 1 0.576835 0.687166 0.963848 11.00000 0.04421 0.04500 = 0.03017 0.01229 -0.00031 -0.00544 AFIX 43 H11 2 0.595458 0.654347 0.993358 11.00000 -1.20000 AFIX 0 C12 1 0.516754 0.732418 0.978021 11.00000 0.04352 0.04882 = 0.02766 0.00186 0.00662 -0.00801 AFIX 43 H12 2 0.494770 0.731483 1.017364 11.00000 -1.20000 AFIX 0 C13 1 0.488644 0.779098 0.934846 11.00000 0.04175 0.05035 = 0.03770 0.00077 0.01192 0.00314 AFIX 43 H13 2 0.446600 0.809823 0.944103 11.00000 -1.20000 AFIX 0 C14 1 0.522102 0.781011 0.877690 11.00000 0.04094 0.04520 = 0.03184 0.00713 0.00475 0.00719 AFIX 43 H14 2 0.502369 0.812888 0.847897 11.00000 -1.20000 AFIX 0 C15 1 0.706628 0.669656 0.601184 11.00000 0.03072 0.02929 = 0.02547 0.00153 0.00210 0.00075 C16 1 0.784017 0.679867 0.589734 11.00000 0.03300 0.05486 = 0.02989 0.00083 -0.00067 -0.00372 AFIX 43 H16 2 0.819090 0.686649 0.622196 11.00000 -1.20000 AFIX 0 C17 1 0.810202 0.680117 0.529883 11.00000 0.03430 0.07185 = 0.03449 0.00378 0.00937 -0.00553 AFIX 43 H17 2 0.863292 0.687281 0.521699 11.00000 -1.20000 AFIX 0 C18 1 0.759894 0.670119 0.483094 11.00000 0.04830 0.05387 = 0.02543 0.00232 0.00548 0.00161 AFIX 43 H18 2 0.778414 0.669150 0.442664 11.00000 -1.20000 AFIX 0 C19 1 0.682629 0.661459 0.494228 11.00000 0.04516 0.04461 = 0.02828 -0.00038 -0.00575 0.00249 AFIX 43 H19 2 0.647695 0.655717 0.461532 11.00000 -1.20000 AFIX 0 C20 1 0.655900 0.661133 0.553269 11.00000 0.03300 0.04203 = 0.03170 0.00075 0.00000 -0.00077 AFIX 43 H20 2 0.602545 0.655041 0.560989 11.00000 -1.20000 AFIX 0 C21 1 0.671495 0.556802 0.678657 11.00000 0.03697 0.03321 = 0.02379 0.00597 0.00392 0.00698 C22 1 0.740649 0.519452 0.679210 11.00000 0.04945 0.04682 = 0.03741 0.00041 -0.00886 0.01644 AFIX 43 H22 2 0.787868 0.544568 0.683840 11.00000 -1.20000 AFIX 0 C23 1 0.740309 0.445223 0.672957 11.00000 0.07865 0.05460 = 0.05089 -0.00428 -0.01570 0.03709 AFIX 43 H23 2 0.787523 0.419512 0.673551 11.00000 -1.20000 AFIX 0 C24 1 0.672563 0.408689 0.665937 11.00000 0.10633 0.03184 = 0.05085 0.00000 -0.00218 0.01525 AFIX 43 H24 2 0.672845 0.357772 0.662311 11.00000 -1.20000 AFIX 0 C25 1 0.603809 0.445779 0.664121 11.00000 0.07118 0.03586 = 0.06795 -0.00701 0.02068 -0.00825 AFIX 43 H25 2 0.556863 0.420540 0.658377 11.00000 -1.20000 AFIX 0 C26 1 0.603435 0.519962 0.670700 11.00000 0.04408 0.03294 = 0.05266 -0.00328 0.01732 0.00007 AFIX 43 H26 2 0.556112 0.545480 0.669720 11.00000 -1.20000 AFIX 0 C27 1 0.426232 0.679497 0.619234 11.00000 0.02507 0.03505 = 0.02713 0.00381 0.00078 -0.00331 C28 1 0.390699 0.629662 0.572960 11.00000 0.02916 0.03921 = 0.02607 0.00072 0.00149 -0.00541 C29 1 0.426784 0.566163 0.556708 11.00000 0.03203 0.04705 = 0.04049 -0.00702 -0.00175 -0.00201 AFIX 43 H29 2 0.475070 0.554039 0.574048 11.00000 -1.20000 AFIX 0 C30 1 0.392647 0.520111 0.515141 11.00000 0.04462 0.05233 = 0.05237 -0.02005 -0.00261 -0.00054 AFIX 43 H30 2 0.417489 0.476412 0.504439 11.00000 -1.20000 AFIX 0 C31 1 0.323009 0.537475 0.489380 11.00000 0.05085 0.06865 = 0.04543 -0.01976 -0.00956 -0.00647 AFIX 43 H31 2 0.299855 0.505984 0.460847 11.00000 -1.20000 AFIX 0 C32 1 0.287014 0.600884 0.505235 11.00000 0.04495 0.07527 = 0.04853 -0.01289 -0.01801 0.00597 AFIX 43 H32 2 0.239025 0.613113 0.487442 11.00000 -1.20000 AFIX 0 C33 1 0.320641 0.646943 0.547112 11.00000 0.03836 0.05090 = 0.03619 -0.00456 -0.00604 0.00400 AFIX 43 H33 2 0.295450 0.690398 0.558010 11.00000 -1.20000 AFIX 0 C34 1 0.482202 0.609406 0.801462 11.00000 0.02559 0.03684 = 0.03090 0.00066 0.00014 -0.00578 C35 1 0.492463 0.545959 0.842653 11.00000 0.02929 0.03757 = 0.03597 0.00626 -0.00267 -0.00957 C36 1 0.549423 0.495660 0.831705 11.00000 0.03658 0.04564 = 0.05562 0.01379 0.00269 -0.00161 AFIX 43 H36 2 0.582162 0.500833 0.797568 11.00000 -1.20000 AFIX 0 C37 1 0.558800 0.437617 0.870556 11.00000 0.04281 0.04683 = 0.08101 0.02406 -0.00244 -0.00081 AFIX 43 H37 2 0.596370 0.401875 0.862179 11.00000 -1.20000 AFIX 0 C38 1 0.513021 0.432226 0.921554 11.00000 0.05443 0.05674 = 0.06893 0.03296 -0.00865 -0.01396 AFIX 43 H38 2 0.521134 0.394098 0.949451 11.00000 -1.20000 AFIX 0 C39 1 0.455899 0.481716 0.932063 11.00000 0.06059 0.06302 = 0.04631 0.01761 0.00368 -0.01678 AFIX 43 H39 2 0.423840 0.476937 0.966637 11.00000 -1.20000 AFIX 0 C40 1 0.444814 0.538553 0.892494 11.00000 0.04226 0.04920 = 0.03894 0.00508 0.00321 -0.00998 AFIX 43 H40 2 0.404743 0.572280 0.899500 11.00000 -1.20000 AFIX 0 O5 3 0.612196 0.829720 0.627915 11.00000 0.05547 0.03710 = 0.04061 0.01256 -0.00096 -0.00478 C41 1 0.589760 0.785183 0.659180 11.00000 0.03141 0.03161 = 0.02957 -0.00166 -0.00658 0.00383 O6 3 0.454270 0.760856 0.740250 11.00000 0.02521 0.03963 = 0.03331 -0.00306 -0.00086 0.00666 H6A 2 0.429210 0.762155 0.709035 11.00000 0.08852 H6B 2 0.430005 0.723266 0.761974 11.00000 0.10028 HKLF 4 REM s23uh8 in Pbca REM wR2 = 0.0887, GooF = S = 1.106, Restrained GooF = 1.106 for all data REM R1 = 0.0358 for 6534 Fo > 4sig(Fo) and 0.0393 for all 7121 data REM 459 parameters refined using 0 restraints END WGHT 0.0358 9.9590 REM Highest difference peak 0.861, deepest hole -0.532, 1-sigma level 0.068 Q1 1 0.6126 0.7070 0.7063 11.00000 0.05 0.86 Q2 1 0.5016 0.7097 0.7085 11.00000 0.05 0.76 Q3 1 0.7439 0.7268 0.7650 11.00000 0.05 0.60 Q4 1 0.6619 0.7638 0.7672 11.00000 0.05 0.56 Q5 1 0.6731 0.7083 0.7089 11.00000 0.05 0.47 ; _shelx_res_checksum 38213 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 0.55962(2) 0.71004(2) 0.70782(2) 0.02362(7) Uani 1 1 d . . . . . P1 P 0.62924(4) 0.74846(4) 0.78904(3) 0.02723(14) Uani 1 1 d . . . . . P2 P 0.67067(4) 0.65485(4) 0.67771(3) 0.02491(13) Uani 1 1 d . . . . . O1 O 0.49084(11) 0.65847(11) 0.64001(9) 0.0331(4) Uani 1 1 d . . . . . O2 O 0.39187(12) 0.73552(11) 0.63392(10) 0.0395(5) Uani 1 1 d . . . . . O3 O 0.53657(11) 0.61990(10) 0.76392(9) 0.0320(4) Uani 1 1 d . . . . . O4 O 0.42346(11) 0.64769(12) 0.80616(10) 0.0398(5) Uani 1 1 d . . . . . C1 C 0.74809(16) 0.68728(17) 0.72780(12) 0.0341(6) Uani 1 1 d . . . . . H1A H 0.791837 0.653207 0.727050 0.041 Uiso 1 1 calc R U . . . H1B H 0.766660 0.734774 0.713765 0.041 Uiso 1 1 calc R U . . . C2 C 0.71637(16) 0.69349(17) 0.79196(12) 0.0337(6) Uani 1 1 d . . . . . H2A H 0.754958 0.716236 0.818771 0.040 Uiso 1 1 calc R U . . . H2B H 0.704244 0.645138 0.808125 0.040 Uiso 1 1 calc R U . . . C3 C 0.65492(16) 0.84330(15) 0.79343(11) 0.0292(5) Uani 1 1 d . . . . . C4 C 0.72183(17) 0.86655(17) 0.82241(13) 0.0374(6) Uani 1 1 d . . . . . H4 H 0.760335 0.832828 0.833616 0.045 Uiso 1 1 calc R U . . . C5 C 0.73183(19) 0.93926(19) 0.83479(15) 0.0456(8) Uani 1 1 d . . . . . H5 H 0.777090 0.955083 0.854853 0.055 Uiso 1 1 calc R U . . . C6 C 0.6762(2) 0.98884(18) 0.81805(15) 0.0464(8) Uani 1 1 d . . . . . H6 H 0.683164 1.038344 0.827201 0.056 Uiso 1 1 calc R U . . . C7 C 0.6107(2) 0.96643(17) 0.78810(14) 0.0405(7) Uani 1 1 d . . . . . H7 H 0.572877 1.000507 0.776245 0.049 Uiso 1 1 calc R U . . . C8 C 0.60034(17) 0.89392(16) 0.77538(13) 0.0344(6) Uani 1 1 d . . . . . H8 H 0.555677 0.878668 0.754192 0.041 Uiso 1 1 calc R U . . . C9 C 0.58360(17) 0.73715(15) 0.86379(12) 0.0313(6) Uani 1 1 d . . . . . C10 C 0.61051(17) 0.68900(16) 0.90684(13) 0.0357(6) Uani 1 1 d . . . . . H10 H 0.651765 0.657437 0.897382 0.043 Uiso 1 1 calc R U . . . C11 C 0.57684(19) 0.68717(18) 0.96385(13) 0.0398(7) Uani 1 1 d . . . . . H11 H 0.595458 0.654347 0.993358 0.048 Uiso 1 1 calc R U . . . C12 C 0.51675(18) 0.73242(18) 0.97802(13) 0.0400(7) Uani 1 1 d . . . . . H12 H 0.494770 0.731483 1.017364 0.048 Uiso 1 1 calc R U . . . C13 C 0.48864(19) 0.77910(19) 0.93485(14) 0.0433(7) Uani 1 1 d . . . . . H13 H 0.446600 0.809823 0.944103 0.052 Uiso 1 1 calc R U . . . C14 C 0.52210(18) 0.78101(17) 0.87769(14) 0.0393(7) Uani 1 1 d . . . . . H14 H 0.502369 0.812888 0.847897 0.047 Uiso 1 1 calc R U . . . C15 C 0.70663(15) 0.66966(14) 0.60118(12) 0.0285(5) Uani 1 1 d . . . . . C16 C 0.78402(17) 0.67987(18) 0.58973(13) 0.0392(7) Uani 1 1 d . . . . . H16 H 0.819090 0.686649 0.622196 0.047 Uiso 1 1 calc R U . . . C17 C 0.81020(19) 0.6801(2) 0.52988(14) 0.0469(8) Uani 1 1 d . . . . . H17 H 0.863292 0.687281 0.521699 0.056 Uiso 1 1 calc R U . . . C18 C 0.75989(19) 0.67012(19) 0.48309(13) 0.0425(7) Uani 1 1 d . . . . . H18 H 0.778414 0.669150 0.442664 0.051 Uiso 1 1 calc R U . . . C19 C 0.68263(19) 0.66146(17) 0.49423(13) 0.0394(7) Uani 1 1 d . . . . . H19 H 0.647695 0.655717 0.461532 0.047 Uiso 1 1 calc R U . . . C20 C 0.65590(17) 0.66113(16) 0.55327(13) 0.0356(6) Uani 1 1 d . . . . . H20 H 0.602545 0.655041 0.560989 0.043 Uiso 1 1 calc R U . . . C21 C 0.67150(17) 0.55680(15) 0.67866(12) 0.0313(6) Uani 1 1 d . . . . . C22 C 0.7406(2) 0.51945(19) 0.67921(14) 0.0446(7) Uani 1 1 d . . . . . H22 H 0.787868 0.544568 0.683840 0.053 Uiso 1 1 calc R U . . . C23 C 0.7403(3) 0.4452(2) 0.67296(17) 0.0614(11) Uani 1 1 d . . . . . H23 H 0.787523 0.419512 0.673551 0.074 Uiso 1 1 calc R U . . . C24 C 0.6726(3) 0.40869(19) 0.66594(18) 0.0630(11) Uani 1 1 d . . . . . H24 H 0.672845 0.357772 0.662311 0.076 Uiso 1 1 calc R U . . . C25 C 0.6038(3) 0.44578(19) 0.66412(19) 0.0583(10) Uani 1 1 d . . . . . H25 H 0.556863 0.420540 0.658377 0.070 Uiso 1 1 calc R U . . . C26 C 0.6034(2) 0.51996(17) 0.67070(15) 0.0432(7) Uani 1 1 d . . . . . H26 H 0.556112 0.545480 0.669720 0.052 Uiso 1 1 calc R U . . . C27 C 0.42623(15) 0.67950(15) 0.61923(12) 0.0291(5) Uani 1 1 d . . . . . C28 C 0.39070(16) 0.62966(16) 0.57296(12) 0.0315(6) Uani 1 1 d . . . . . C29 C 0.42678(18) 0.56616(18) 0.55671(14) 0.0399(7) Uani 1 1 d . . . . . H29 H 0.475070 0.554039 0.574048 0.048 Uiso 1 1 calc R U . . . C30 C 0.3926(2) 0.5201(2) 0.51514(16) 0.0498(8) Uani 1 1 d . . . . . H30 H 0.417489 0.476412 0.504439 0.060 Uiso 1 1 calc R U . . . C31 C 0.3230(2) 0.5375(2) 0.48938(16) 0.0550(9) Uani 1 1 d . . . . . H31 H 0.299855 0.505984 0.460847 0.066 Uiso 1 1 calc R U . . . C32 C 0.2870(2) 0.6009(2) 0.50523(17) 0.0563(9) Uani 1 1 d . . . . . H32 H 0.239025 0.613113 0.487442 0.068 Uiso 1 1 calc R U . . . C33 C 0.32064(18) 0.64694(19) 0.54711(14) 0.0418(7) Uani 1 1 d . . . . . H33 H 0.295450 0.690398 0.558010 0.050 Uiso 1 1 calc R U . . . C34 C 0.48220(16) 0.60941(16) 0.80146(12) 0.0311(6) Uani 1 1 d . . . . . C35 C 0.49246(16) 0.54596(16) 0.84265(13) 0.0343(6) Uani 1 1 d . . . . . C36 C 0.54942(19) 0.49566(19) 0.83171(17) 0.0459(8) Uani 1 1 d . . . . . H36 H 0.582162 0.500833 0.797568 0.055 Uiso 1 1 calc R U . . . C37 C 0.5588(2) 0.4376(2) 0.8706(2) 0.0569(10) Uani 1 1 d . . . . . H37 H 0.596370 0.401875 0.862179 0.068 Uiso 1 1 calc R U . . . C38 C 0.5130(2) 0.4322(2) 0.92155(19) 0.0600(10) Uani 1 1 d . . . . . H38 H 0.521134 0.394098 0.949451 0.072 Uiso 1 1 calc R U . . . C39 C 0.4559(2) 0.4817(2) 0.93206(17) 0.0566(10) Uani 1 1 d . . . . . H39 H 0.423840 0.476937 0.966637 0.068 Uiso 1 1 calc R U . . . C40 C 0.44481(19) 0.53855(19) 0.89249(15) 0.0435(7) Uani 1 1 d . . . . . H40 H 0.404743 0.572280 0.899500 0.052 Uiso 1 1 calc R U . . . O5 O 0.61220(14) 0.82972(12) 0.62791(10) 0.0444(5) Uani 1 1 d . . . . . C41 C 0.58976(16) 0.78518(15) 0.65918(12) 0.0309(6) Uani 1 1 d . . . . . O6 O 0.45427(11) 0.76086(12) 0.74025(10) 0.0327(4) Uani 1 1 d . . . . . H6A H 0.429(3) 0.762(3) 0.709(2) 0.089(18) Uiso 1 1 d . . . . . H6B H 0.430(3) 0.723(3) 0.762(3) 0.100(19) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.02071(11) 0.02599(11) 0.02416(11) 0.00096(7) -0.00113(7) 0.00108(7) P1 0.0254(3) 0.0323(3) 0.0240(3) -0.0004(2) -0.0034(2) 0.0037(3) P2 0.0198(3) 0.0318(3) 0.0231(3) 0.0015(2) 0.0006(2) 0.0003(2) O1 0.0256(9) 0.0366(10) 0.0371(10) -0.0079(8) -0.0046(8) -0.0013(8) O2 0.0405(11) 0.0382(11) 0.0399(11) -0.0037(9) -0.0090(9) 0.0075(9) O3 0.0292(10) 0.0312(9) 0.0356(10) 0.0056(8) 0.0072(8) 0.0008(8) O4 0.0259(10) 0.0505(13) 0.0431(11) 0.0098(10) 0.0065(9) 0.0060(9) C1 0.0214(12) 0.0489(17) 0.0319(14) -0.0024(12) -0.0003(11) 0.0017(12) C2 0.0272(14) 0.0434(16) 0.0304(14) 0.0003(11) -0.0022(11) 0.0079(12) C3 0.0285(13) 0.0365(14) 0.0225(12) -0.0011(10) 0.0035(10) -0.0047(11) C4 0.0333(15) 0.0483(17) 0.0306(14) -0.0009(12) -0.0021(11) -0.0050(13) C5 0.0414(17) 0.0543(19) 0.0412(17) -0.0068(14) -0.0037(13) -0.0156(15) C6 0.058(2) 0.0391(17) 0.0424(17) -0.0096(14) 0.0124(15) -0.0150(15) C7 0.0442(17) 0.0375(16) 0.0399(16) -0.0001(13) 0.0076(13) 0.0013(13) C8 0.0339(15) 0.0368(15) 0.0326(14) -0.0021(11) -0.0002(11) -0.0022(12) C9 0.0343(14) 0.0337(14) 0.0259(13) 0.0025(11) -0.0027(11) -0.0007(11) C10 0.0348(15) 0.0366(15) 0.0356(15) 0.0027(12) -0.0007(12) 0.0026(12) C11 0.0442(17) 0.0450(17) 0.0302(14) 0.0123(13) -0.0003(12) -0.0054(14) C12 0.0435(17) 0.0488(18) 0.0277(14) 0.0019(12) 0.0066(12) -0.0080(14) C13 0.0417(17) 0.0504(18) 0.0377(16) 0.0008(14) 0.0119(13) 0.0031(14) C14 0.0409(17) 0.0452(17) 0.0318(15) 0.0071(12) 0.0048(12) 0.0072(13) C15 0.0307(13) 0.0293(13) 0.0255(12) 0.0015(10) 0.0021(10) 0.0007(10) C16 0.0330(15) 0.0549(19) 0.0299(14) 0.0008(13) -0.0007(12) -0.0037(13) C17 0.0343(16) 0.072(2) 0.0345(16) 0.0038(15) 0.0094(13) -0.0055(15) C18 0.0483(18) 0.0539(19) 0.0254(13) 0.0023(13) 0.0055(13) 0.0016(15) C19 0.0452(17) 0.0446(17) 0.0283(14) -0.0004(12) -0.0057(12) 0.0025(14) C20 0.0330(14) 0.0420(16) 0.0317(14) 0.0007(12) 0.0000(11) -0.0008(12) C21 0.0370(14) 0.0332(14) 0.0238(12) 0.0060(10) 0.0039(11) 0.0070(11) C22 0.0494(19) 0.0468(18) 0.0374(16) 0.0004(13) -0.0089(14) 0.0164(15) C23 0.079(3) 0.055(2) 0.051(2) -0.0043(17) -0.0157(19) 0.037(2) C24 0.106(4) 0.0318(17) 0.051(2) 0.0000(15) -0.002(2) 0.015(2) C25 0.071(3) 0.0359(18) 0.068(2) -0.0070(16) 0.021(2) -0.0082(17) C26 0.0441(17) 0.0329(15) 0.0527(18) -0.0033(13) 0.0173(14) 0.0001(13) C27 0.0251(13) 0.0350(14) 0.0271(12) 0.0038(11) 0.0008(10) -0.0033(11) C28 0.0292(13) 0.0392(15) 0.0261(13) 0.0007(11) 0.0015(10) -0.0054(11) C29 0.0320(15) 0.0470(17) 0.0405(16) -0.0070(13) -0.0017(12) -0.0020(13) C30 0.0446(18) 0.052(2) 0.0524(19) -0.0200(16) -0.0026(15) -0.0005(15) C31 0.051(2) 0.069(2) 0.0454(19) -0.0198(17) -0.0096(16) -0.0065(18) C32 0.0450(19) 0.075(3) 0.0485(19) -0.0129(18) -0.0180(16) 0.0060(18) C33 0.0384(16) 0.0509(18) 0.0362(15) -0.0046(13) -0.0060(13) 0.0040(14) C34 0.0256(13) 0.0368(14) 0.0309(13) 0.0007(11) 0.0001(10) -0.0058(11) C35 0.0293(14) 0.0376(15) 0.0360(14) 0.0063(12) -0.0027(11) -0.0096(12) C36 0.0366(16) 0.0456(18) 0.056(2) 0.0138(15) 0.0027(14) -0.0016(14) C37 0.0428(19) 0.047(2) 0.081(3) 0.0241(19) -0.0024(18) -0.0008(15) C38 0.054(2) 0.057(2) 0.069(2) 0.0330(19) -0.0087(19) -0.0140(18) C39 0.061(2) 0.063(2) 0.0463(19) 0.0176(17) 0.0037(17) -0.0168(19) C40 0.0423(17) 0.0492(18) 0.0389(16) 0.0051(14) 0.0032(13) -0.0100(14) O5 0.0555(14) 0.0371(11) 0.0406(11) 0.0126(10) -0.0010(10) -0.0048(10) C41 0.0314(14) 0.0316(14) 0.0296(13) -0.0017(11) -0.0066(11) 0.0038(11) O6 0.0252(9) 0.0396(11) 0.0333(10) -0.0031(9) -0.0009(8) 0.0067(8) 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_ _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 C41 Ru O3 174.22(10) . . ? C41 Ru O1 95.17(10) . . ? O3 Ru O1 87.13(8) . . ? C41 Ru O6 95.88(11) . . ? O3 Ru O6 89.51(8) . . ? O1 Ru O6 87.42(8) . . ? C41 Ru P1 94.07(9) . . ? O3 Ru P1 83.55(6) . . ? O1 Ru P1 170.67(6) . . ? O6 Ru P1 92.95(6) . . ? C41 Ru P2 85.99(9) . . ? O3 Ru P2 88.57(5) . . ? O1 Ru P2 93.83(5) . . ? O6 Ru P2 177.66(6) . . ? P1 Ru P2 85.49(2) . . ? C3 P1 C2 109.64(14) . . ? C3 P1 C9 99.68(12) . . ? C2 P1 C9 105.13(13) . . ? C3 P1 Ru 118.38(9) . . ? C2 P1 Ru 107.01(10) . . ? C9 P1 Ru 116.17(9) . . ? C21 P2 C15 99.14(12) . . ? C21 P2 C1 108.32(14) . . ? C15 P2 C1 104.90(13) . . ? C21 P2 Ru 116.88(9) . . ? C15 P2 Ru 119.46(9) . . ? C1 P2 Ru 107.16(9) . . ? C27 O1 Ru 127.31(18) . . ? C34 O3 Ru 129.94(18) . . ? C2 C1 P2 108.59(19) . . ? C2 C1 H1A 110.0 . . ? P2 C1 H1A 110.0 . . ? C2 C1 H1B 110.0 . . ? P2 C1 H1B 110.0 . . ? H1A C1 H1B 108.4 . . ? C1 C2 P1 107.99(19) . . ? C1 C2 H2A 110.1 . . ? P1 C2 H2A 110.1 . . ? C1 C2 H2B 110.1 . . ? P1 C2 H2B 110.1 . . ? H2A C2 H2B 108.4 . . ? C8 C3 C4 119.3(3) . . ? C8 C3 P1 118.1(2) . . ? C4 C3 P1 121.9(2) . . ? C5 C4 C3 119.7(3) . . ? C5 C4 H4 120.2 . . ? C3 C4 H4 120.2 . . ? C6 C5 C4 120.5(3) . . ? C6 C5 H5 119.8 . . ? C4 C5 H5 119.8 . . ? C7 C6 C5 120.2(3) . . ? C7 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? C6 C7 C8 119.8(3) . . ? C6 C7 H7 120.1 . . ? C8 C7 H7 120.1 . . ? C7 C8 C3 120.6(3) . . ? C7 C8 H8 119.7 . . ? C3 C8 H8 119.7 . . ? C14 C9 C10 119.3(3) . . ? C14 C9 P1 117.7(2) . . ? C10 C9 P1 122.9(2) . . ? C9 C10 C11 119.7(3) . . ? C9 C10 H10 120.2 . . ? C11 C10 H10 120.2 . . ? C12 C11 C10 120.7(3) . . ? C12 C11 H11 119.6 . . ? C10 C11 H11 119.6 . . ? C11 C12 C13 119.7(3) . . ? C11 C12 H12 120.1 . . ? C13 C12 H12 120.1 . . ? C12 C13 C14 119.7(3) . . ? C12 C13 H13 120.1 . . ? C14 C13 H13 120.1 . . ? C9 C14 C13 120.7(3) . . ? C9 C14 H14 119.6 . . ? C13 C14 H14 119.6 . . ? C16 C15 C20 119.7(3) . . ? C16 C15 P2 121.6(2) . . ? C20 C15 P2 118.2(2) . . ? C15 C16 C17 119.4(3) . . ? C15 C16 H16 120.3 . . ? C17 C16 H16 120.3 . . ? C18 C17 C16 120.4(3) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C17 C18 C19 120.4(3) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? C18 C19 C20 119.8(3) . . ? C18 C19 H19 120.1 . . ? C20 C19 H19 120.1 . . ? C19 C20 C15 120.4(3) . . ? C19 C20 H20 119.8 . . ? C15 C20 H20 119.8 . . ? C26 C21 C22 119.7(3) . . ? C26 C21 P2 119.2(2) . . ? C22 C21 P2 120.5(2) . . ? C23 C22 C21 119.5(4) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C24 C23 C22 120.6(4) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C25 120.0(3) . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 C26 119.8(4) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? C21 C26 C25 120.2(3) . . ? C21 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? O2 C27 O1 125.9(3) . . ? O2 C27 C28 119.6(2) . . ? O1 C27 C28 114.6(2) . . ? C33 C28 C29 119.3(3) . . ? C33 C28 C27 119.8(3) . . ? C29 C28 C27 120.9(3) . . ? C28 C29 C30 120.2(3) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C31 C30 C29 120.3(3) . . ? C31 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? C30 C31 C32 119.6(3) . . ? C30 C31 H31 120.2 . . ? C32 C31 H31 120.2 . . ? C31 C32 C33 120.3(3) . . ? C31 C32 H32 119.8 . . ? C33 C32 H32 119.8 . . ? C28 C33 C32 120.2(3) . . ? C28 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? O4 C34 O3 125.0(3) . . ? O4 C34 C35 119.6(2) . . ? O3 C34 C35 115.3(2) . . ? C36 C35 C40 120.0(3) . . ? C36 C35 C34 120.7(3) . . ? C40 C35 C34 119.3(3) . . ? C35 C36 C37 120.1(3) . . ? C35 C36 H36 120.0 . . ? C37 C36 H36 120.0 . . ? C38 C37 C36 119.5(4) . . ? C38 C37 H37 120.2 . . ? C36 C37 H37 120.2 . . ? C39 C38 C37 120.3(3) . . ? C39 C38 H38 119.8 . . ? C37 C38 H38 119.8 . . ? C38 C39 C40 120.3(3) . . ? C38 C39 H39 119.8 . . ? C40 C39 H39 119.8 . . ? C39 C40 C35 119.7(3) . . ? C39 C40 H40 120.2 . . ? C35 C40 H40 120.2 . . ? O5 C41 Ru 176.0(3) . . ? Ru O6 H6A 101(4) . . ? Ru O6 H6B 103(3) . . ? H6A O6 H6B 102(5) . . ? 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 C41 1.839(3) . ? Ru O3 2.1226(19) . ? Ru O1 2.1436(18) . ? Ru O6 2.1820(19) . ? Ru P1 2.2799(7) . ? Ru P2 2.2856(6) . ? P1 C3 1.821(3) . ? P1 C2 1.829(3) . ? P1 C9 1.845(3) . ? P2 C21 1.823(3) . ? P2 C15 1.824(3) . ? P2 C1 1.844(3) . ? O1 C27 1.275(3) . ? O2 C27 1.244(4) . ? O3 C34 1.273(3) . ? O4 C34 1.249(4) . ? C1 C2 1.526(4) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C8 1.395(4) . ? C3 C4 1.397(4) . ? C4 C5 1.390(5) . ? C4 H4 0.9500 . ? C5 C6 1.386(5) . ? C5 H5 0.9500 . ? C6 C7 1.382(5) . ? C6 H6 0.9500 . ? C7 C8 1.389(4) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 C14 1.379(4) . ? C9 C10 1.388(4) . ? C10 C11 1.390(4) . ? C10 H10 0.9500 . ? C11 C12 1.377(5) . ? C11 H11 0.9500 . ? C12 C13 1.379(5) . ? C12 H12 0.9500 . ? C13 C14 1.391(4) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.382(4) . ? C15 C20 1.387(4) . ? C16 C17 1.399(4) . ? C16 H16 0.9500 . ? C17 C18 1.367(5) . ? C17 H17 0.9500 . ? C18 C19 1.375(5) . ? C18 H18 0.9500 . ? C19 C20 1.385(4) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C26 1.378(4) . ? C21 C22 1.388(4) . ? C22 C23 1.387(5) . ? C22 H22 0.9500 . ? C23 C24 1.368(6) . ? C23 H23 0.9500 . ? C24 C25 1.381(6) . ? C24 H24 0.9500 . ? C25 C26 1.387(5) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.512(4) . ? C28 C33 1.383(4) . ? C28 C29 1.384(4) . ? C29 C30 1.389(4) . ? C29 H29 0.9500 . ? C30 C31 1.376(5) . ? C30 H30 0.9500 . ? C31 C32 1.380(6) . ? C31 H31 0.9500 . ? C32 C33 1.390(5) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 C35 1.501(4) . ? C35 C36 1.383(5) . ? C35 C40 1.385(4) . ? C36 C37 1.389(5) . ? C36 H36 0.9500 . ? C37 C38 1.383(6) . ? C37 H37 0.9500 . ? C38 C39 1.374(6) . ? C38 H38 0.9500 . ? C39 C40 1.385(5) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? O5 C41 1.147(4) . ? O6 H6A 0.82(5) . ? O6 H6B 0.95(6) . ? 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 O6 H6A O2 0.82(5) 1.85(5) 2.631(3) 160(6) . yes O6 H6B O4 0.95(6) 1.71(6) 2.614(3) 157(5) . 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 C21 P2 C1 C2 -87.9(2) . . . . ? C15 P2 C1 C2 166.9(2) . . . . ? Ru P2 C1 C2 39.0(2) . . . . ? P2 C1 C2 P1 -53.1(2) . . . . ? C3 P1 C2 C1 -85.5(2) . . . . ? C9 P1 C2 C1 168.1(2) . . . . ? Ru P1 C2 C1 44.0(2) . . . . ? C2 P1 C3 C8 162.6(2) . . . . ? C9 P1 C3 C8 -87.4(2) . . . . ? Ru P1 C3 C8 39.5(2) . . . . ? C2 P1 C3 C4 -27.3(3) . . . . ? C9 P1 C3 C4 82.7(2) . . . . ? Ru P1 C3 C4 -150.36(19) . . . . ? C8 C3 C4 C5 2.3(4) . . . . ? P1 C3 C4 C5 -167.8(2) . . . . ? C3 C4 C5 C6 -0.6(5) . . . . ? C4 C5 C6 C7 -0.9(5) . . . . ? C5 C6 C7 C8 0.7(5) . . . . ? C6 C7 C8 C3 1.0(5) . . . . ? C4 C3 C8 C7 -2.5(4) . . . . ? P1 C3 C8 C7 167.9(2) . . . . ? C3 P1 C9 C14 57.2(3) . . . . ? C2 P1 C9 C14 170.8(2) . . . . ? Ru P1 C9 C14 -71.2(3) . . . . ? C3 P1 C9 C10 -120.0(3) . . . . ? C2 P1 C9 C10 -6.5(3) . . . . ? Ru P1 C9 C10 111.6(2) . . . . ? C14 C9 C10 C11 -2.0(5) . . . . ? P1 C9 C10 C11 175.2(2) . . . . ? C9 C10 C11 C12 0.3(5) . . . . ? C10 C11 C12 C13 1.3(5) . . . . ? C11 C12 C13 C14 -1.2(5) . . . . ? C10 C9 C14 C13 2.1(5) . . . . ? P1 C9 C14 C13 -175.2(3) . . . . ? C12 C13 C14 C9 -0.6(5) . . . . ? C21 P2 C15 C16 -93.3(3) . . . . ? C1 P2 C15 C16 18.5(3) . . . . ? Ru P2 C15 C16 138.6(2) . . . . ? C21 P2 C15 C20 78.4(2) . . . . ? C1 P2 C15 C20 -169.8(2) . . . . ? Ru P2 C15 C20 -49.7(3) . . . . ? C20 C15 C16 C17 -1.2(5) . . . . ? P2 C15 C16 C17 170.4(3) . . . . ? C15 C16 C17 C18 -0.2(5) . . . . ? C16 C17 C18 C19 1.6(6) . . . . ? C17 C18 C19 C20 -1.6(5) . . . . ? C18 C19 C20 C15 0.1(5) . . . . ? C16 C15 C20 C19 1.2(5) . . . . ? P2 C15 C20 C19 -170.6(2) . . . . ? C15 P2 C21 C26 -101.6(2) . . . . ? C1 P2 C21 C26 149.3(2) . . . . ? Ru P2 C21 C26 28.2(3) . . . . ? C15 P2 C21 C22 69.8(3) . . . . ? C1 P2 C21 C22 -39.3(3) . . . . ? Ru P2 C21 C22 -160.4(2) . . . . ? C26 C21 C22 C23 -1.3(5) . . . . ? P2 C21 C22 C23 -172.7(3) . . . . ? C21 C22 C23 C24 0.4(6) . . . . ? C22 C23 C24 C25 1.0(6) . . . . ? C23 C24 C25 C26 -1.4(6) . . . . ? C22 C21 C26 C25 0.9(5) . . . . ? P2 C21 C26 C25 172.4(3) . . . . ? C24 C25 C26 C21 0.4(6) . . . . ? Ru O1 C27 O2 1.7(4) . . . . ? Ru O1 C27 C28 -177.98(16) . . . . ? O2 C27 C28 C33 0.4(4) . . . . ? O1 C27 C28 C33 -179.9(3) . . . . ? O2 C27 C28 C29 -178.6(3) . . . . ? O1 C27 C28 C29 1.2(4) . . . . ? C33 C28 C29 C30 -0.4(5) . . . . ? C27 C28 C29 C30 178.6(3) . . . . ? C28 C29 C30 C31 0.5(6) . . . . ? C29 C30 C31 C32 -0.2(6) . . . . ? C30 C31 C32 C33 -0.2(6) . . . . ? C29 C28 C33 C32 0.0(5) . . . . ? C27 C28 C33 C32 -179.0(3) . . . . ? C31 C32 C33 C28 0.3(6) . . . . ? Ru O3 C34 O4 11.4(4) . . . . ? Ru O3 C34 C35 -167.97(18) . . . . ? O4 C34 C35 C36 168.6(3) . . . . ? O3 C34 C35 C36 -12.0(4) . . . . ? O4 C34 C35 C40 -12.3(4) . . . . ? O3 C34 C35 C40 167.1(3) . . . . ? C40 C35 C36 C37 0.2(5) . . . . ? C34 C35 C36 C37 179.3(3) . . . . ? C35 C36 C37 C38 -2.8(6) . . . . ? C36 C37 C38 C39 3.5(6) . . . . ? C37 C38 C39 C40 -1.6(6) . . . . ? C38 C39 C40 C35 -1.0(6) . . . . ? C36 C35 C40 C39 1.7(5) . . . . ? C34 C35 C40 C39 -177.4(3) . . . . ?