#------------------------------------------------------------------------------ #$Date: 2024-11-22 00:36:26 +0200 (Fri, 22 Nov 2024) $ #$Revision: 296048 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573248.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_1573248 _journal_paper_doi 10.1039/D4CY01032A _chemical_formula_moiety '4(C80 H68 O9 P4 Ru2), 0.5(C6 H14), 5(C3 H6 O)' _chemical_formula_sum 'C338 H309 O41 P16 Ru8' _chemical_formula_weight 6330.91 _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 _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 88.9659(18) _cell_angle_beta 76.443(2) _cell_angle_gamma 76.138(2) _cell_formula_units_Z 1 _cell_length_a 14.1251(4) _cell_length_b 23.5850(6) _cell_length_c 23.8891(5) _cell_measurement_reflns_used 29961 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 72.7430 _cell_measurement_theta_min 4.1720 _cell_volume 7505.2(3) _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 0.988 _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 0.0523 _diffrn_reflns_av_unetI/netI 0.0557 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 88483 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.905 _diffrn_reflns_theta_min 3.864 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 4.545 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.85447 _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 1.401 _exptl_crystal_description block _exptl_crystal_F_000 3257 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: toluene, n-hexane' _exptl_crystal_size_max 0.060 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.040 _refine_diff_density_max 1.113 _refine_diff_density_min -0.783 _refine_diff_density_rms 0.087 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1900 _refine_ls_number_reflns 29616 _refine_ls_number_restraints 192 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0625 _refine_ls_R_factor_gt 0.0432 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+5.2887P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1021 _refine_ls_wR_factor_ref 0.1130 _reflns_Friedel_coverage 0.000 _reflns_number_gt 22967 _reflns_number_total 29616 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4cy01032a2.cif _cod_data_source_block s22uh21 _cod_database_code 1573248 _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 0.772 _shelx_estimated_absorpt_t_max 0.839 _oxdiff_exptl_absorpt_empirical_full_min 0.614 _oxdiff_exptl_absorpt_empirical_full_max 1.295 _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 s22uh21.res created by SHELXL-2018/3 at 17:18:31 on 05-Dec-2022 CELL 1.54184 14.1251 23.5850 23.8891 88.9659 76.443 76.138 ZERR 1 0.0004 0.0006 0.0005 0.0018 0.002 0.002 LATT 1 SFAC C H O P RU UNIT 338 309 41 16 8 OMIT 11 -12 16 OMIT 11 -12 17 OMIT 13 -9 18 OMIT 8 -19 15 OMIT 13 -10 17 OMIT 12 -10 17 OMIT 11 -9 20 OMIT 12 -11 17 OMIT -1 0 3 OMIT 10 -14 14 OMIT 12 -8 19 OMIT 13 -6 21 OMIT 7 -21 14 OMIT -3 1 0 OMIT 8 -16 18 OMIT 2 0 4 OMIT 8 -18 16 OMIT 8 -16 16 OMIT 0 3 1 OMIT 12 -9 18 OMIT 9 -13 22 ACTA FMAP 2 PLAN 5 BOND $H CONF LIST 4 SADI C94 C95 C95 C96 C96 C97 C97 C98 C98 C99 C92 C93 C92 C91 SADI C84 C86 C84 C86A C84 C85 C81 C82 C81 C83 C81A C82A C81A C83A EADP C109 C209 C112 C212 EADP C94 C95 C96 C97 C98 C99 EADP O80 O80A ISOR O91 C92 C93 C91 0.01 ISOR O81 C84 C85 C86 C86A O80 C81 C82 C83 O80A C81A C82A C83A 0.01 ISOR C110 C111 C113 C114 C211 C210 C213 C214 0.01 L.S. 20 TEMP -123.00 SIZE 0.06 0.06 0.04 WGHT 0.052700 5.288700 FVAR 1.62985 0.87333 0.74363 0.66600 RU1 5 0.552193 0.040855 0.801079 11.00000 0.02233 0.02265 = 0.01790 0.00029 -0.00147 -0.00542 RU2 5 0.727320 0.040042 0.655050 11.00000 0.02203 0.02166 = 0.01886 -0.00133 0.00031 -0.00446 P1 4 0.574888 -0.037238 0.856055 11.00000 0.02568 0.02305 = 0.02039 0.00161 -0.00307 -0.00526 P2 4 0.397940 0.065758 0.858673 11.00000 0.02341 0.02453 = 0.02107 -0.00002 -0.00118 -0.00589 P3 4 0.877987 0.058457 0.644568 11.00000 0.02302 0.02501 = 0.02332 -0.00239 0.00094 -0.00577 P4 4 0.745557 0.063023 0.562436 11.00000 0.02546 0.02479 = 0.01916 -0.00036 -0.00072 -0.00554 O1 3 0.498305 -0.000258 0.743787 11.00000 0.03095 0.02931 = 0.01994 -0.00113 -0.00366 -0.01104 O2 3 0.588858 0.013987 0.656049 11.00000 0.02523 0.03296 = 0.02395 -0.00001 -0.00341 -0.01054 O3 3 0.520182 0.120791 0.755107 11.00000 0.02937 0.02606 = 0.02380 0.00431 -0.00482 -0.00170 O4 3 0.644049 0.125310 0.676761 11.00000 0.02738 0.02351 = 0.02318 -0.00180 0.00086 -0.00395 O5 3 0.806373 -0.046544 0.629753 11.00000 0.02825 0.02307 = 0.02306 -0.00269 -0.00133 -0.00314 O6 3 0.784165 -0.087724 0.715616 11.00000 0.05051 0.02989 = 0.03006 0.00255 0.00491 -0.00048 O7 3 0.600190 0.086867 0.859502 11.00000 0.02545 0.02787 = 0.02229 -0.00229 -0.00260 -0.00629 O8 3 0.762615 0.072620 0.813434 11.00000 0.02933 0.04850 = 0.02821 -0.00949 0.00176 -0.01415 O9 3 0.703370 0.017906 0.745513 11.00000 0.02184 0.02958 = 0.01546 0.00130 -0.00028 -0.00556 C1 1 0.377834 0.003986 0.904598 11.00000 0.03128 0.02772 = 0.02677 0.00200 0.00221 -0.00869 AFIX 23 H1A 2 0.321435 0.017442 0.938605 11.00000 -1.20000 H1B 2 0.362108 -0.026402 0.882731 11.00000 -1.20000 AFIX 0 C2 1 0.475397 -0.020352 0.923402 11.00000 0.03386 0.02653 = 0.02368 0.00013 0.00115 -0.00589 AFIX 23 H2A 2 0.471922 -0.056095 0.945364 11.00000 -1.20000 H2B 2 0.488468 0.008904 0.947938 11.00000 -1.20000 AFIX 0 C3 1 0.566412 -0.109920 0.834357 11.00000 0.02776 0.02579 = 0.03209 -0.00283 -0.00176 -0.00813 C4 1 0.577388 -0.125497 0.777319 11.00000 0.05657 0.02857 = 0.03591 -0.00359 -0.01526 0.00124 AFIX 43 H4 2 0.588313 -0.097909 0.748526 11.00000 -1.20000 AFIX 0 C5 1 0.572667 -0.181009 0.761458 11.00000 0.07220 0.03995 = 0.05540 -0.01635 -0.03353 0.00160 AFIX 43 H5 2 0.579707 -0.190832 0.722056 11.00000 -1.20000 AFIX 0 C6 1 0.557936 -0.221655 0.802239 11.00000 0.04297 0.03726 = 0.07867 -0.02134 -0.00369 -0.01223 AFIX 43 H6 2 0.553074 -0.259184 0.791290 11.00000 -1.20000 AFIX 0 C7 1 0.550180 -0.207790 0.859408 11.00000 0.07481 0.03766 = 0.05432 -0.00581 0.01974 -0.02429 AFIX 43 H7 2 0.542447 -0.236154 0.887771 11.00000 -1.20000 AFIX 0 C8 1 0.553805 -0.151890 0.875029 11.00000 0.07270 0.03662 = 0.03571 -0.00319 0.01208 -0.02083 AFIX 43 H8 2 0.547507 -0.142288 0.914398 11.00000 -1.20000 AFIX 0 C9 1 0.693236 -0.055012 0.878892 11.00000 0.02958 0.02966 = 0.02810 0.01045 -0.01205 -0.00872 C10 1 0.773949 -0.098710 0.848785 11.00000 0.03203 0.03243 = 0.04832 0.00746 -0.01353 -0.00547 AFIX 43 H10 2 0.765438 -0.121187 0.818543 11.00000 -1.20000 AFIX 0 C11 1 0.865149 -0.109239 0.862693 11.00000 0.03439 0.05139 = 0.06099 0.00736 -0.00814 -0.00653 AFIX 43 H11 2 0.919677 -0.138846 0.841933 11.00000 -1.20000 AFIX 0 C12 1 0.878236 -0.076860 0.906958 11.00000 0.03482 0.06904 = 0.06204 0.02016 -0.02616 -0.02008 AFIX 43 H12 2 0.941073 -0.085060 0.917180 11.00000 -1.20000 AFIX 0 C13 1 0.800513 -0.033028 0.935957 11.00000 0.05143 0.05666 = 0.04201 0.01322 -0.01827 -0.02896 AFIX 43 H13 2 0.810463 -0.010068 0.965349 11.00000 -1.20000 AFIX 0 C14 1 0.708191 -0.022041 0.922808 11.00000 0.04116 0.03560 = 0.03052 0.00890 -0.01221 -0.01480 AFIX 43 H14 2 0.654447 0.007990 0.943573 11.00000 -1.20000 AFIX 0 C15 1 0.373052 0.127679 0.909738 11.00000 0.02583 0.02896 = 0.02611 -0.00283 -0.00346 -0.00502 C16 1 0.333871 0.125089 0.968476 11.00000 0.05858 0.03583 = 0.02981 0.00254 0.00215 -0.01425 AFIX 43 H16 2 0.319473 0.089829 0.983828 11.00000 -1.20000 AFIX 0 C17 1 0.315504 0.173953 1.005108 11.00000 0.07501 0.05032 = 0.02814 -0.00986 0.00570 -0.01610 AFIX 43 H17 2 0.288945 0.171733 1.045261 11.00000 -1.20000 AFIX 0 C18 1 0.335527 0.224922 0.983502 11.00000 0.05441 0.03655 = 0.04045 -0.01428 -0.00511 -0.00720 AFIX 43 H18 2 0.321702 0.258277 1.008508 11.00000 -1.20000 AFIX 0 C19 1 0.375740 0.228016 0.925503 11.00000 0.03768 0.02916 = 0.04085 -0.00107 -0.00542 -0.00589 AFIX 43 H19 2 0.390892 0.263308 0.910731 11.00000 -1.20000 AFIX 0 C20 1 0.394376 0.179547 0.888266 11.00000 0.03074 0.03217 = 0.02933 0.00092 -0.00339 -0.00646 AFIX 43 H20 2 0.421647 0.182028 0.848233 11.00000 -1.20000 AFIX 0 C21 1 0.286804 0.084286 0.828571 11.00000 0.02933 0.02631 = 0.03815 -0.00110 -0.00806 -0.00610 C22 1 0.190992 0.089710 0.863888 11.00000 0.03056 0.05220 = 0.05614 0.01528 -0.00700 -0.01054 AFIX 43 H22 2 0.183426 0.083869 0.903991 11.00000 -1.20000 AFIX 0 C23 1 0.107272 0.103380 0.841595 11.00000 0.02954 0.05938 = 0.08396 0.01467 -0.01083 -0.01234 AFIX 43 H23 2 0.042540 0.106972 0.866261 11.00000 -1.20000 AFIX 0 C24 1 0.117332 0.111870 0.783420 11.00000 0.04560 0.04831 = 0.08697 0.00086 -0.04215 -0.00879 AFIX 43 H24 2 0.059573 0.120468 0.767957 11.00000 -1.20000 AFIX 0 C25 1 0.210281 0.107949 0.747877 11.00000 0.05689 0.05088 = 0.05462 -0.01085 -0.02837 -0.00133 AFIX 43 H25 2 0.216646 0.115021 0.708049 11.00000 -1.20000 AFIX 0 C26 1 0.295524 0.093609 0.770017 11.00000 0.03111 0.03880 = 0.04459 -0.00294 -0.01044 -0.00152 AFIX 43 H26 2 0.359957 0.090167 0.745051 11.00000 -1.20000 AFIX 0 C27 1 0.863433 0.086306 0.536469 11.00000 0.03122 0.03427 = 0.02357 -0.00177 0.00269 -0.01274 AFIX 23 H27A 2 0.887545 0.079743 0.494169 11.00000 -1.20000 H27B 2 0.853205 0.128338 0.546054 11.00000 -1.20000 AFIX 0 C28 1 0.938771 0.049254 0.566931 11.00000 0.02620 0.03179 = 0.02906 -0.00498 0.00446 -0.00654 AFIX 23 H28A 2 1.001648 0.062750 0.558721 11.00000 -1.20000 H28B 2 0.954839 0.007679 0.553982 11.00000 -1.20000 AFIX 0 C29 1 0.892052 0.130037 0.664359 11.00000 0.02882 0.02870 = 0.02734 -0.00005 -0.00635 -0.00701 C30 1 0.972185 0.151967 0.636770 11.00000 0.03461 0.03446 = 0.04673 -0.00785 0.00646 -0.01111 AFIX 43 H30 2 1.021483 0.129741 0.605875 11.00000 -1.20000 AFIX 0 C31 1 0.982106 0.206104 0.653397 11.00000 0.04169 0.04083 = 0.05921 -0.00077 -0.00105 -0.02217 AFIX 43 H31 2 1.038423 0.220262 0.634426 11.00000 -1.20000 AFIX 0 C32 1 0.909786 0.239164 0.697574 11.00000 0.04844 0.02850 = 0.04998 -0.00203 -0.01542 -0.01278 AFIX 43 H32 2 0.915041 0.276643 0.708406 11.00000 -1.20000 AFIX 0 C33 1 0.830431 0.217515 0.725652 11.00000 0.04490 0.03530 = 0.04496 -0.01074 -0.00284 -0.00864 AFIX 43 H33 2 0.781804 0.239676 0.756851 11.00000 -1.20000 AFIX 0 C34 1 0.820139 0.163533 0.709080 11.00000 0.03274 0.03506 = 0.03243 -0.00608 0.00004 -0.01112 AFIX 43 H34 2 0.763861 0.149493 0.728345 11.00000 -1.20000 AFIX 0 C35 1 0.963141 0.007990 0.679542 11.00000 0.02254 0.03122 = 0.03128 0.00011 0.00144 -0.00655 C36 1 1.013765 -0.047660 0.654952 11.00000 0.02930 0.03234 = 0.03772 0.00244 -0.00431 -0.00266 AFIX 43 H36 2 1.009913 -0.057744 0.617367 11.00000 -1.20000 AFIX 0 C37 1 1.069033 -0.087902 0.684630 11.00000 0.03928 0.03623 = 0.06215 0.00355 -0.00499 -0.00144 AFIX 43 H37 2 1.104155 -0.125181 0.667028 11.00000 -1.20000 AFIX 0 C38 1 1.073909 -0.074538 0.739940 11.00000 0.04419 0.05833 = 0.05718 0.02223 -0.02168 -0.00143 AFIX 43 H38 2 1.110435 -0.102870 0.760736 11.00000 -1.20000 AFIX 0 C39 1 1.024919 -0.019351 0.764708 11.00000 0.04768 0.06265 = 0.04316 0.00450 -0.01828 -0.00378 AFIX 43 H39 2 1.029008 -0.009532 0.802319 11.00000 -1.20000 AFIX 0 C40 1 0.970181 0.021341 0.734708 11.00000 0.03443 0.04520 = 0.03481 0.00060 -0.00450 -0.00863 AFIX 43 H40 2 0.936870 0.058987 0.752014 11.00000 -1.20000 AFIX 0 C41 1 0.755259 0.004837 0.509713 11.00000 0.02238 0.02685 = 0.02605 -0.00218 -0.00383 -0.00012 C42 1 0.717311 -0.043610 0.528358 11.00000 0.04047 0.03846 = 0.02537 -0.00327 -0.00250 -0.01347 AFIX 43 H42 2 0.689981 -0.047217 0.568195 11.00000 -1.20000 AFIX 0 C43 1 0.719598 -0.086618 0.488465 11.00000 0.04996 0.03501 = 0.03864 -0.00592 -0.00383 -0.01710 AFIX 43 H43 2 0.693601 -0.119432 0.501290 11.00000 -1.20000 AFIX 0 C44 1 0.759276 -0.081939 0.430543 11.00000 0.04647 0.03889 = 0.03496 -0.01494 -0.00514 -0.00923 AFIX 43 H44 2 0.760931 -0.111615 0.403714 11.00000 -1.20000 AFIX 0 C45 1 0.796461 -0.034386 0.411536 11.00000 0.03696 0.04893 = 0.02440 -0.00761 -0.00043 -0.00662 AFIX 43 H45 2 0.823765 -0.031146 0.371631 11.00000 -1.20000 AFIX 0 C46 1 0.793919 0.009027 0.451064 11.00000 0.03307 0.03598 = 0.02592 -0.00101 -0.00210 -0.00973 AFIX 43 H46 2 0.819005 0.042010 0.437718 11.00000 -1.20000 AFIX 0 C47 1 0.647480 0.123037 0.546117 11.00000 0.03804 0.02471 = 0.02197 -0.00302 -0.00751 -0.00369 C48 1 0.668187 0.169393 0.512465 11.00000 0.04147 0.03239 = 0.03223 0.00083 -0.00736 -0.00781 AFIX 43 H48 2 0.735690 0.170437 0.495644 11.00000 -1.20000 AFIX 0 C49 1 0.589159 0.214369 0.503566 11.00000 0.06052 0.03034 = 0.04146 0.00678 -0.01685 -0.01034 AFIX 43 H49 2 0.603209 0.245775 0.480229 11.00000 -1.20000 AFIX 0 C50 1 0.491119 0.213594 0.528301 11.00000 0.04827 0.03257 = 0.04405 -0.00037 -0.02310 0.00542 AFIX 43 H50 2 0.437800 0.244554 0.522421 11.00000 -1.20000 AFIX 0 C51 1 0.470633 0.167649 0.561676 11.00000 0.03413 0.03935 = 0.04047 -0.00673 -0.01352 -0.00092 AFIX 43 H51 2 0.403004 0.166928 0.578570 11.00000 -1.20000 AFIX 0 C52 1 0.548100 0.122588 0.570680 11.00000 0.03821 0.03048 = 0.02587 -0.00195 -0.00727 -0.00272 AFIX 43 H52 2 0.533289 0.091173 0.593775 11.00000 -1.20000 AFIX 0 C53 1 0.521666 -0.003796 0.689523 11.00000 0.02217 0.02255 = 0.02611 -0.00041 -0.00455 -0.00060 C54 1 0.459935 -0.034851 0.663865 11.00000 0.02679 0.03044 = 0.02917 -0.00412 -0.00674 -0.00578 C55 1 0.469857 -0.037373 0.604492 11.00000 0.02904 0.04376 = 0.02882 -0.00379 -0.00715 -0.00353 AFIX 43 H55 2 0.513227 -0.017388 0.579886 11.00000 -1.20000 AFIX 0 C56 1 0.416242 -0.069132 0.581469 11.00000 0.04060 0.05267 = 0.03903 -0.01424 -0.01778 -0.00185 AFIX 43 H56 2 0.423216 -0.070898 0.540965 11.00000 -1.20000 AFIX 0 C57 1 0.353299 -0.098003 0.616489 11.00000 0.04373 0.04973 = 0.05598 -0.00971 -0.02151 -0.01236 AFIX 43 H57 2 0.317225 -0.119872 0.600228 11.00000 -1.20000 AFIX 0 C58 1 0.342261 -0.095344 0.675359 11.00000 0.04500 0.04950 = 0.05369 0.00417 -0.01659 -0.02349 AFIX 43 H58 2 0.298492 -0.115325 0.699647 11.00000 -1.20000 AFIX 0 C59 1 0.394951 -0.063560 0.699081 11.00000 0.03921 0.04342 = 0.03479 -0.00050 -0.00873 -0.01656 AFIX 43 H59 2 0.386550 -0.061405 0.739686 11.00000 -1.20000 AFIX 0 C60 1 0.561988 0.145101 0.712676 11.00000 0.02497 0.02387 = 0.02252 -0.00276 -0.00392 -0.00598 C61 1 0.506509 0.205911 0.700621 11.00000 0.03267 0.02258 = 0.02180 -0.00392 -0.00429 -0.00299 C62 1 0.557007 0.240798 0.663378 11.00000 0.03665 0.02779 = 0.03114 -0.00289 -0.00218 -0.00605 AFIX 43 H62 2 0.626422 0.226775 0.645927 11.00000 -1.20000 AFIX 0 C63 1 0.506436 0.295722 0.651753 11.00000 0.05201 0.02843 = 0.03615 0.00326 -0.00453 -0.01165 AFIX 43 H63 2 0.541435 0.319468 0.626505 11.00000 -1.20000 AFIX 0 C64 1 0.404712 0.316641 0.676651 11.00000 0.05157 0.02462 = 0.04537 0.00219 -0.01661 0.00007 AFIX 43 H64 2 0.369975 0.354340 0.668234 11.00000 -1.20000 AFIX 0 C65 1 0.354608 0.282015 0.713794 11.00000 0.03502 0.03310 = 0.04191 -0.00631 -0.00762 0.00081 AFIX 43 H65 2 0.285072 0.295953 0.730988 11.00000 -1.20000 AFIX 0 C66 1 0.405656 0.226830 0.726084 11.00000 0.03342 0.03004 = 0.02973 -0.00135 -0.00612 -0.00585 AFIX 43 H66 2 0.371077 0.203448 0.752065 11.00000 -1.20000 AFIX 0 C67 1 0.818718 -0.089130 0.662325 11.00000 0.02616 0.02778 = 0.03172 -0.00098 -0.00210 -0.00517 C68 1 0.883852 -0.145947 0.633009 11.00000 0.02743 0.02718 = 0.03986 -0.00535 -0.00269 -0.00563 C69 1 0.928396 -0.149159 0.574600 11.00000 0.03601 0.02997 = 0.03936 -0.00448 -0.00379 -0.00530 AFIX 43 H69 2 0.916685 -0.115584 0.552264 11.00000 -1.20000 AFIX 0 C70 1 0.990165 -0.201510 0.548761 11.00000 0.04188 0.03949 = 0.05165 -0.01288 0.00423 -0.00550 AFIX 43 H70 2 1.021275 -0.203533 0.508779 11.00000 -1.20000 AFIX 0 C71 1 1.006757 -0.250823 0.580873 11.00000 0.04150 0.03078 = 0.07135 -0.01593 -0.00212 0.00169 AFIX 43 H71 2 1.049477 -0.286492 0.563040 11.00000 -1.20000 AFIX 0 C72 1 0.961095 -0.247974 0.638773 11.00000 0.04656 0.02732 = 0.07081 0.00033 -0.01641 -0.00266 AFIX 43 H72 2 0.971635 -0.281917 0.660730 11.00000 -1.20000 AFIX 0 C73 1 0.899783 -0.195756 0.665163 11.00000 0.04019 0.03117 = 0.04771 0.00305 -0.00977 -0.00776 AFIX 43 H73 2 0.868675 -0.193955 0.705135 11.00000 -1.20000 AFIX 0 C74 1 0.689390 0.091444 0.854947 11.00000 0.02707 0.02828 = 0.02379 0.00675 -0.00755 -0.00751 C75 1 0.707478 0.121589 0.904999 11.00000 0.03442 0.03238 = 0.02446 0.00141 -0.00667 -0.00985 C76 1 0.628417 0.144907 0.951777 11.00000 0.03601 0.03946 = 0.02905 -0.00154 -0.00523 -0.01054 AFIX 43 H76 2 0.562486 0.141317 0.952754 11.00000 -1.20000 AFIX 0 C77 1 0.646919 0.173489 0.997029 11.00000 0.05653 0.05750 = 0.02911 -0.01046 -0.00203 -0.02072 AFIX 43 H77 2 0.593030 0.189976 1.028724 11.00000 -1.20000 AFIX 0 C78 1 0.741922 0.178120 0.996396 11.00000 0.06600 0.06468 = 0.04369 -0.01854 -0.02064 -0.02135 AFIX 43 H78 2 0.753738 0.197602 1.027611 11.00000 -1.20000 AFIX 0 C79 1 0.820847 0.154392 0.950222 11.00000 0.04232 0.06993 = 0.05972 -0.02133 -0.01975 -0.01462 AFIX 43 H79 2 0.886962 0.157228 0.949830 11.00000 -1.20000 AFIX 0 C80 1 0.802817 0.126446 0.904526 11.00000 0.03483 0.05231 = 0.04491 -0.01217 -0.00760 -0.01213 AFIX 43 H80 2 0.856769 0.110540 0.872655 11.00000 -1.20000 AFIX 0 RU3 5 0.131115 0.519538 0.232789 11.00000 0.02265 0.02043 = 0.03146 -0.00157 -0.00488 -0.00312 RU4 5 0.376081 0.478145 0.283121 11.00000 0.02207 0.02092 = 0.02893 0.00056 -0.00381 -0.00354 P5 4 0.020329 0.463593 0.251042 11.00000 0.02484 0.02296 = 0.04243 -0.00199 -0.00538 -0.00547 P6 4 0.056244 0.551520 0.160639 11.00000 0.03142 0.02484 = 0.03622 -0.00161 -0.01276 -0.00335 P7 4 0.392605 0.509321 0.367787 11.00000 0.02808 0.02590 = 0.02703 0.00130 -0.00337 -0.00640 P8 4 0.543060 0.463583 0.257033 11.00000 0.02357 0.02539 = 0.03127 -0.00073 -0.00346 -0.00445 O10 3 0.236286 0.460281 0.171877 11.00000 0.02891 0.02792 = 0.03394 -0.00742 -0.00546 -0.00258 O11 3 0.381564 0.440286 0.201106 11.00000 0.03011 0.03565 = 0.03318 -0.00924 -0.00673 0.00018 O12 3 0.393485 0.393422 0.314760 11.00000 0.02955 0.02050 = 0.04027 0.00244 -0.00747 -0.00383 O13 3 0.234249 0.387082 0.329738 11.00000 0.03184 0.03565 = 0.07698 0.02087 -0.02263 -0.01135 O14 3 0.222629 0.582096 0.214263 11.00000 0.03055 0.02725 = 0.03743 0.00481 -0.00987 -0.01024 O15 3 0.361956 0.560507 0.249167 11.00000 0.02849 0.02303 = 0.03197 0.00215 -0.00720 -0.00497 O16 3 0.026598 0.583416 0.292136 11.00000 0.02891 0.02717 = 0.02957 -0.00385 -0.00556 -0.00272 O17 3 0.091686 0.563842 0.369210 11.00000 0.03922 0.04816 = 0.03525 -0.00438 -0.00697 0.00825 O18 3 0.213335 0.489976 0.299650 11.00000 0.02242 0.02553 = 0.03240 0.00277 -0.00646 -0.00224 C101 1 -0.034614 0.508313 0.155392 11.00000 0.04893 0.03076 = 0.05981 0.00345 -0.02778 -0.01408 AFIX 23 H10A 2 -0.085701 0.530323 0.135774 11.00000 -1.20000 H10B 2 0.000023 0.470949 0.133472 11.00000 -1.20000 AFIX 0 C102 1 -0.083262 0.497134 0.217014 11.00000 0.03368 0.02839 = 0.06599 0.00157 -0.01910 -0.00673 AFIX 23 H10C 2 -0.127874 0.470423 0.217575 11.00000 -1.20000 H10D 2 -0.123494 0.534251 0.237758 11.00000 -1.20000 AFIX 0 C103 1 0.058644 0.387695 0.221778 11.00000 0.04292 0.02363 = 0.04190 0.00092 -0.00632 -0.00719 C104 1 0.152514 0.354919 0.221814 11.00000 0.04530 0.03229 = 0.07107 -0.00549 -0.01665 -0.00512 AFIX 43 H104 2 0.197437 0.372044 0.235715 11.00000 -1.20000 AFIX 0 C105 1 0.183412 0.296697 0.201756 11.00000 0.05150 0.03403 = 0.09968 -0.00712 -0.01460 0.00313 AFIX 43 H105 2 0.248163 0.274278 0.203442 11.00000 -1.20000 AFIX 0 C106 1 0.122438 0.271845 0.179990 11.00000 0.09753 0.03000 = 0.10117 -0.01652 -0.03646 -0.00219 AFIX 43 H106 2 0.144588 0.232481 0.165411 11.00000 -1.20000 AFIX 0 C107 1 0.027799 0.304153 0.179143 11.00000 0.09268 0.04309 = 0.16335 -0.02807 -0.07172 -0.00644 AFIX 43 H107 2 -0.015540 0.286903 0.163882 11.00000 -1.20000 AFIX 0 C108 1 -0.005096 0.361791 0.200388 11.00000 0.05875 0.03781 = 0.11683 -0.01456 -0.04485 -0.00378 AFIX 43 H108 2 -0.071069 0.383475 0.200297 11.00000 -1.20000 AFIX 66 PART 1 C109 1 -0.045354 0.456545 0.325655 21.00000 0.04237 0.04419 = 0.04807 -0.00894 0.00208 -0.01522 C110 1 0.005762 0.416947 0.358653 21.00000 0.03601 0.04008 = 0.04459 0.00314 0.00213 -0.00718 AFIX 43 H110 2 0.070675 0.393425 0.341730 21.00000 -1.20000 AFIX 65 C111 1 -0.038100 0.411764 0.416413 21.00000 0.05620 0.04900 = 0.05104 0.00859 -0.00343 -0.01263 AFIX 43 H111 2 -0.003164 0.384700 0.438965 21.00000 -1.20000 AFIX 65 C112 1 -0.133079 0.446180 0.441174 21.00000 0.04237 0.04419 = 0.04807 -0.00894 0.00208 -0.01522 AFIX 43 H112 2 -0.163056 0.442638 0.480650 21.00000 -1.20000 AFIX 65 C113 1 -0.184195 0.485779 0.408177 21.00000 0.04666 0.07254 = 0.06014 -0.02193 0.01155 -0.00736 AFIX 43 H113 2 -0.249109 0.509301 0.425100 21.00000 -1.20000 AFIX 65 C114 1 -0.140334 0.490962 0.350418 21.00000 0.04079 0.04779 = 0.05088 -0.01039 -0.00443 -0.00258 AFIX 43 H114 2 -0.175270 0.518026 0.327865 21.00000 -1.20000 AFIX 66 PART 2 C209 1 -0.038321 0.450423 0.330803 -21.00000 0.04237 0.04419 = 0.04807 -0.00894 0.00208 -0.01522 C210 1 -0.115997 0.422139 0.339098 -21.00000 0.06225 0.06342 = 0.06174 0.00017 -0.01449 -0.02220 AFIX 43 H210 2 -0.140136 0.413291 0.307190 -21.00000 -1.20000 AFIX 65 C211 1 -0.158355 0.406800 0.394078 -21.00000 0.05901 0.06231 = 0.05665 0.00102 -0.00639 -0.02064 AFIX 43 H211 2 -0.211443 0.387470 0.399747 -21.00000 -1.20000 AFIX 65 C212 1 -0.123036 0.419746 0.440764 -21.00000 0.04237 0.04419 = 0.04807 -0.00894 0.00208 -0.01522 AFIX 43 H212 2 -0.151986 0.409262 0.478341 -21.00000 -1.20000 AFIX 65 C213 1 -0.045360 0.448029 0.432470 -21.00000 0.06420 0.06495 = 0.05769 0.01108 -0.01091 -0.00866 AFIX 43 H213 2 -0.021221 0.456877 0.464378 -21.00000 -1.20000 AFIX 65 C214 1 -0.003001 0.463368 0.377490 -21.00000 0.04197 0.04598 = 0.04930 0.00765 -0.00448 -0.00759 AFIX 43 H214 2 0.050087 0.482699 0.371822 -21.00000 -1.20000 AFIX 0 PART 0 C115 1 -0.019093 0.627675 0.164824 11.00000 0.02468 0.02520 = 0.04000 0.00087 -0.00641 -0.00197 C116 1 -0.096389 0.645172 0.136719 11.00000 0.04133 0.03481 = 0.06006 0.00566 -0.02350 -0.00873 AFIX 43 H116 2 -0.112306 0.617070 0.114822 11.00000 -1.20000 AFIX 0 C117 1 -0.150637 0.702794 0.140032 11.00000 0.03876 0.03939 = 0.07267 0.00999 -0.02018 -0.00429 AFIX 43 H117 2 -0.203355 0.714100 0.120635 11.00000 -1.20000 AFIX 0 C118 1 -0.127392 0.743791 0.171855 11.00000 0.04039 0.02768 = 0.06185 0.00420 -0.00817 0.00231 AFIX 43 H118 2 -0.164970 0.783294 0.174852 11.00000 -1.20000 AFIX 0 C119 1 -0.050173 0.727481 0.199080 11.00000 0.05559 0.02888 = 0.05024 -0.00198 -0.01563 -0.00497 AFIX 43 H119 2 -0.033678 0.755884 0.220302 11.00000 -1.20000 AFIX 0 C120 1 0.003994 0.669578 0.195729 11.00000 0.04350 0.03147 = 0.04146 0.00232 -0.01610 -0.00625 AFIX 43 H120 2 0.057255 0.658627 0.214764 11.00000 -1.20000 AFIX 0 C121 1 0.136051 0.546951 0.087639 11.00000 0.04974 0.03319 = 0.03496 -0.00438 -0.01317 0.00268 C122 1 0.101454 0.538189 0.039131 11.00000 0.06749 0.06831 = 0.04789 -0.01259 -0.02206 -0.00383 AFIX 43 H122 2 0.035781 0.532551 0.043465 11.00000 -1.20000 AFIX 0 C123 1 0.163433 0.537734 -0.015599 11.00000 0.10106 0.09190 = 0.03614 -0.01800 -0.02208 -0.00106 AFIX 43 H123 2 0.140491 0.530448 -0.048481 11.00000 -1.20000 AFIX 0 C124 1 0.257414 0.547689 -0.022710 11.00000 0.08684 0.07251 = 0.03362 -0.00884 0.00235 0.00590 AFIX 43 H124 2 0.298352 0.548775 -0.060253 11.00000 -1.20000 AFIX 0 C125 1 0.291379 0.556033 0.025029 11.00000 0.05742 0.05462 = 0.04710 0.00192 0.00247 -0.00050 AFIX 43 H125 2 0.356740 0.562243 0.020423 11.00000 -1.20000 AFIX 0 C126 1 0.231428 0.555514 0.079959 11.00000 0.05045 0.03709 = 0.03346 0.00039 -0.00792 -0.00171 AFIX 43 H126 2 0.256266 0.561105 0.112596 11.00000 -1.20000 AFIX 0 C127 1 0.594968 0.463760 0.320659 11.00000 0.02630 0.03923 = 0.03735 -0.00044 -0.00699 -0.01012 AFIX 23 H12A 2 0.598855 0.425769 0.339414 11.00000 -1.20000 H12B 2 0.663285 0.470561 0.309442 11.00000 -1.20000 AFIX 0 C128 1 0.524064 0.513288 0.361926 11.00000 0.02998 0.03454 = 0.03485 -0.00140 -0.00476 -0.01014 AFIX 23 H12C 2 0.533447 0.551551 0.347173 11.00000 -1.20000 H12D 2 0.539399 0.509408 0.400383 11.00000 -1.20000 AFIX 0 C129 1 0.326875 0.581084 0.403548 11.00000 0.03083 0.03134 = 0.03253 -0.00292 0.00070 -0.00725 C130 1 0.268407 0.623632 0.377591 11.00000 0.03858 0.03562 = 0.03981 -0.00665 -0.00424 -0.00268 AFIX 43 H130 2 0.257052 0.615410 0.341268 11.00000 -1.20000 AFIX 0 C131 1 0.225766 0.678884 0.404628 11.00000 0.04692 0.03793 = 0.05496 -0.00355 -0.00876 0.00047 AFIX 43 H131 2 0.185243 0.708088 0.386638 11.00000 -1.20000 AFIX 0 C132 1 0.241930 0.691258 0.456836 11.00000 0.05041 0.03523 = 0.05486 -0.01578 0.00383 -0.00634 AFIX 43 H132 2 0.212713 0.729008 0.474839 11.00000 -1.20000 AFIX 0 C133 1 0.300264 0.649326 0.483393 11.00000 0.06053 0.04958 = 0.03500 -0.01180 -0.00016 -0.01394 AFIX 43 H133 2 0.311506 0.658113 0.519590 11.00000 -1.20000 AFIX 0 C134 1 0.342882 0.593838 0.457004 11.00000 0.04937 0.03921 = 0.03203 -0.00227 -0.00547 -0.00943 AFIX 43 H134 2 0.382810 0.564702 0.475380 11.00000 -1.20000 AFIX 0 C135 1 0.367582 0.459716 0.426371 11.00000 0.04394 0.02995 = 0.03279 0.00322 -0.00519 -0.01074 C136 1 0.441937 0.426194 0.451500 11.00000 0.05455 0.03982 = 0.03905 0.00926 -0.01093 -0.00733 AFIX 43 H136 2 0.508939 0.430330 0.439829 11.00000 -1.20000 AFIX 0 C137 1 0.417907 0.387009 0.493355 11.00000 0.07697 0.04280 = 0.05290 0.01520 -0.01615 -0.00458 AFIX 43 H137 2 0.468000 0.364594 0.510715 11.00000 -1.20000 AFIX 0 C138 1 0.320784 0.380944 0.509465 11.00000 0.09236 0.04888 = 0.05058 0.01906 -0.00725 -0.02904 AFIX 43 H138 2 0.304143 0.354214 0.538161 11.00000 -1.20000 AFIX 0 C139 1 0.247604 0.412934 0.484693 11.00000 0.06428 0.06149 = 0.05516 0.01294 -0.00291 -0.02996 AFIX 43 H139 2 0.181115 0.407908 0.496080 11.00000 -1.20000 AFIX 0 C140 1 0.270328 0.452567 0.443108 11.00000 0.04766 0.05099 = 0.03945 0.00879 -0.00689 -0.02080 AFIX 43 H140 2 0.219486 0.474744 0.426139 11.00000 -1.20000 AFIX 0 C141 1 0.622043 0.396451 0.216448 11.00000 0.02560 0.03186 = 0.03816 -0.00534 -0.00899 0.00205 C142 1 0.710966 0.396830 0.176944 11.00000 0.03468 0.03607 = 0.04642 -0.00697 -0.00308 -0.00604 AFIX 43 H142 2 0.731782 0.432282 0.170132 11.00000 -1.20000 AFIX 0 C143 1 0.769941 0.345474 0.147193 11.00000 0.03708 0.05325 = 0.04637 -0.00901 0.00064 0.00147 AFIX 43 H143 2 0.830943 0.346119 0.120268 11.00000 -1.20000 AFIX 0 C144 1 0.740706 0.293585 0.156406 11.00000 0.04273 0.04125 = 0.07685 -0.02245 -0.01247 0.00688 AFIX 43 H144 2 0.780419 0.258791 0.135384 11.00000 -1.20000 AFIX 0 C145 1 0.653747 0.292915 0.196226 11.00000 0.04125 0.03179 = 0.11849 -0.01580 -0.00440 -0.00266 AFIX 43 H145 2 0.634078 0.257174 0.203563 11.00000 -1.20000 AFIX 0 C146 1 0.593730 0.344156 0.226137 11.00000 0.03337 0.03145 = 0.08421 -0.00240 -0.00135 -0.00312 AFIX 43 H146 2 0.533136 0.343168 0.253286 11.00000 -1.20000 AFIX 0 C147 1 0.587672 0.518763 0.211355 11.00000 0.02354 0.02560 = 0.03550 -0.00223 -0.00135 -0.00211 C148 1 0.559191 0.526840 0.158770 11.00000 0.03044 0.03317 = 0.03900 -0.00281 -0.00359 -0.00669 AFIX 43 H148 2 0.515908 0.505290 0.149226 11.00000 -1.20000 AFIX 0 C149 1 0.594493 0.566441 0.120736 11.00000 0.04412 0.04345 = 0.03600 0.00204 -0.00058 -0.00808 AFIX 43 H149 2 0.576579 0.571240 0.084707 11.00000 -1.20000 AFIX 0 C150 1 0.655486 0.598895 0.134956 11.00000 0.04447 0.04040 = 0.04444 0.00409 0.00499 -0.01155 AFIX 43 H150 2 0.679246 0.625948 0.108705 11.00000 -1.20000 AFIX 0 C151 1 0.682059 0.592206 0.187101 11.00000 0.03552 0.04178 = 0.05282 -0.00383 0.00063 -0.01329 AFIX 43 H151 2 0.723722 0.614774 0.196839 11.00000 -1.20000 AFIX 0 C152 1 0.647946 0.552567 0.225230 11.00000 0.02639 0.03690 = 0.04126 0.00073 -0.00476 -0.00772 AFIX 43 H152 2 0.665866 0.548382 0.261276 11.00000 -1.20000 AFIX 0 C153 1 0.327614 0.437691 0.166672 11.00000 0.03129 0.02560 = 0.03147 -0.00418 -0.00612 -0.00586 C154 1 0.380394 0.402095 0.110888 11.00000 0.03842 0.02824 = 0.03155 -0.00501 -0.00339 -0.00581 C155 1 0.481917 0.376155 0.100160 11.00000 0.04041 0.04179 = 0.04994 -0.01671 -0.00087 -0.00615 AFIX 43 H155 2 0.518807 0.380120 0.127783 11.00000 -1.20000 AFIX 0 C156 1 0.530087 0.344046 0.048464 11.00000 0.04572 0.05213 = 0.05571 -0.01937 0.00925 -0.00450 AFIX 43 H156 2 0.599801 0.325993 0.041103 11.00000 -1.20000 AFIX 0 C157 1 0.477143 0.338449 0.008225 11.00000 0.07617 0.04027 = 0.03761 -0.01583 0.00881 -0.01139 AFIX 43 H157 2 0.510054 0.316826 -0.026992 11.00000 -1.20000 AFIX 0 C158 1 0.375421 0.364605 0.019470 11.00000 0.07867 0.04059 = 0.03552 -0.00715 -0.01296 -0.01254 AFIX 43 H158 2 0.338591 0.360864 -0.008248 11.00000 -1.20000 AFIX 0 C159 1 0.326746 0.396220 0.070813 11.00000 0.04980 0.03433 = 0.03719 -0.00731 -0.00917 -0.00495 AFIX 43 H159 2 0.256820 0.413741 0.078351 11.00000 -1.20000 AFIX 0 C160 1 0.323781 0.367788 0.331476 11.00000 0.03403 0.02626 = 0.03837 0.00143 -0.00898 -0.00699 C161 1 0.351999 0.308758 0.356275 11.00000 0.03878 0.02387 = 0.03144 0.00019 -0.01013 -0.00588 C162 1 0.448494 0.286143 0.363010 11.00000 0.04163 0.03103 = 0.04744 0.00752 -0.02006 -0.00902 AFIX 43 H162 2 0.497919 0.308031 0.352572 11.00000 -1.20000 AFIX 0 C163 1 0.472005 0.231312 0.385115 11.00000 0.04790 0.03794 = 0.05030 0.00851 -0.02235 -0.00476 AFIX 43 H163 2 0.538619 0.215199 0.388709 11.00000 -1.20000 AFIX 0 C164 1 0.401030 0.199843 0.401908 11.00000 0.06501 0.03080 = 0.04394 0.01228 -0.02320 -0.00945 AFIX 43 H164 2 0.418260 0.162436 0.417421 11.00000 -1.20000 AFIX 0 C165 1 0.304255 0.222675 0.396216 11.00000 0.05802 0.03525 = 0.04775 0.00872 -0.01226 -0.02041 AFIX 43 H165 2 0.254576 0.201144 0.407994 11.00000 -1.20000 AFIX 0 C166 1 0.279980 0.277208 0.373214 11.00000 0.03857 0.03751 = 0.03783 0.00545 -0.01058 -0.01123 AFIX 43 H166 2 0.213573 0.292934 0.369086 11.00000 -1.20000 AFIX 0 C167 1 0.301995 0.590871 0.222533 11.00000 0.02651 0.02382 = 0.02670 -0.00419 -0.00108 -0.00218 C168 1 0.332600 0.644761 0.197445 11.00000 0.02754 0.02151 = 0.02851 -0.00281 -0.00081 -0.00313 C169 1 0.288124 0.674935 0.155905 11.00000 0.03726 0.02816 = 0.03413 -0.00043 -0.00764 -0.00707 AFIX 43 H169 2 0.236829 0.662224 0.143863 11.00000 -1.20000 AFIX 0 C170 1 0.318822 0.723713 0.132029 11.00000 0.04118 0.03081 = 0.03857 0.00654 -0.00796 -0.00576 AFIX 43 H170 2 0.289547 0.743856 0.103094 11.00000 -1.20000 AFIX 0 C171 1 0.392325 0.742864 0.150597 11.00000 0.03811 0.02848 = 0.04310 0.00335 0.00016 -0.01264 AFIX 43 H171 2 0.412565 0.776526 0.134754 11.00000 -1.20000 AFIX 0 C172 1 0.435865 0.713352 0.191757 11.00000 0.03670 0.03008 = 0.04077 -0.00512 -0.00447 -0.01121 AFIX 43 H172 2 0.486385 0.726573 0.204124 11.00000 -1.20000 AFIX 0 C173 1 0.406543 0.664353 0.215392 11.00000 0.03202 0.02810 = 0.03274 -0.00205 -0.00771 -0.00604 AFIX 43 H173 2 0.436969 0.644125 0.243877 11.00000 -1.20000 AFIX 0 C174 1 0.029223 0.592846 0.343562 11.00000 0.02405 0.02809 = 0.03801 -0.00028 -0.00093 -0.00358 C175 1 -0.050503 0.643434 0.376535 11.00000 0.02440 0.02842 = 0.03676 -0.00271 -0.00130 -0.00733 C176 1 -0.126299 0.674716 0.353260 11.00000 0.03304 0.03234 = 0.03896 -0.00565 -0.00440 -0.00755 AFIX 43 H176 2 -0.129255 0.664521 0.315524 11.00000 -1.20000 AFIX 0 C177 1 -0.199028 0.721310 0.384414 11.00000 0.03196 0.03398 = 0.04944 -0.00713 -0.00589 -0.00422 AFIX 43 H177 2 -0.251369 0.742645 0.368061 11.00000 -1.20000 AFIX 0 C178 1 -0.194391 0.736227 0.439294 11.00000 0.03406 0.03499 = 0.04809 -0.01271 0.00481 -0.00803 AFIX 43 H178 2 -0.243741 0.767803 0.460849 11.00000 -1.20000 AFIX 0 C179 1 -0.117984 0.705155 0.462606 11.00000 0.04376 0.04362 = 0.03526 -0.01040 -0.00182 -0.01047 AFIX 43 H179 2 -0.114819 0.715637 0.500216 11.00000 -1.20000 AFIX 0 C180 1 -0.045515 0.658663 0.431713 11.00000 0.03451 0.03852 = 0.03831 -0.00243 -0.00636 -0.00685 AFIX 43 H180 2 0.006945 0.637452 0.448047 11.00000 -1.20000 AFIX 0 PART 1 O80 3 0.667343 0.318019 0.385292 31.00000 0.09640 0.13361 = 0.07709 0.00468 -0.01872 -0.04210 C81 1 0.743551 0.299934 0.347965 31.00000 0.05820 0.07067 = 0.06237 0.00592 -0.02417 -0.02188 C82 1 0.774815 0.240158 0.322342 31.00000 0.12152 0.07031 = 0.20635 -0.01501 -0.05789 0.00322 AFIX 137 H82A 2 0.788986 0.212234 0.351947 31.00000 -1.50000 H82B 2 0.835404 0.236371 0.291229 31.00000 -1.50000 H82C 2 0.720884 0.232043 0.306778 31.00000 -1.50000 AFIX 0 C83 1 0.802790 0.340749 0.321063 31.00000 0.05641 0.07058 = 0.13144 0.03046 -0.02747 -0.01027 AFIX 137 H83A 2 0.780090 0.356307 0.286867 31.00000 -1.50000 H83B 2 0.873886 0.320225 0.309756 31.00000 -1.50000 H83C 2 0.793974 0.372987 0.348592 31.00000 -1.50000 AFIX 0 PART 2 O80A 3 0.734211 0.261261 0.388039 -31.00000 0.09640 0.13361 = 0.07709 0.00468 -0.01872 -0.04210 C81A 1 0.773003 0.280760 0.339296 -31.00000 0.09717 0.10466 = 0.11117 -0.00669 -0.02562 -0.02890 C82A 1 0.806507 0.242858 0.287367 -31.00000 0.09069 0.06665 = 0.08190 0.01392 -0.02960 -0.01519 AFIX 137 H82D 2 0.784972 0.206423 0.295534 -31.00000 -1.50000 H82E 2 0.879882 0.234028 0.274881 -31.00000 -1.50000 H82F 2 0.777196 0.262637 0.256768 -31.00000 -1.50000 AFIX 0 C83A 1 0.793936 0.336521 0.351755 -31.00000 0.10548 0.11436 = 0.10811 0.01353 -0.01938 -0.02383 AFIX 137 H83D 2 0.764950 0.347994 0.392560 -31.00000 -1.50000 H83E 2 0.764174 0.366615 0.327888 -31.00000 -1.50000 H83F 2 0.866685 0.332245 0.343150 -31.00000 -1.50000 AFIX 0 PART 0 O81 3 0.073054 0.773620 -0.047218 11.00000 0.19818 0.15110 = 0.17499 0.00062 -0.04448 -0.04092 C84 1 0.027434 0.739461 -0.008108 11.00000 0.13919 0.20560 = 0.10569 0.01778 -0.00245 -0.02701 C85 1 0.093250 0.708597 0.027072 11.00000 0.11672 0.08268 = 0.11486 0.02180 -0.01981 -0.03483 AFIX 137 H85A 2 0.086838 0.668160 0.030860 11.00000 -1.50000 H85B 2 0.074300 0.728080 0.065349 11.00000 -1.50000 H85C 2 0.162907 0.708780 0.008684 11.00000 -1.50000 AFIX 0 PART 1 C86 1 -0.063324 0.782666 0.009966 10.60000 0.11941 0.15835 = 0.12775 0.07644 -0.00192 -0.00071 AFIX 137 H86A 2 -0.095872 0.776134 0.049706 10.60000 -1.50000 H86B 2 -0.107967 0.780398 -0.015296 10.60000 -1.50000 H86C 2 -0.049048 0.821414 0.008016 10.60000 -1.50000 AFIX 0 PART 2 C86A 1 -0.032305 0.702227 -0.024025 10.40000 0.11850 0.18669 = 0.07819 0.00034 -0.04146 -0.08382 AFIX 137 H86D 2 -0.085096 0.698214 0.009597 10.40000 -1.50000 H86E 2 0.011169 0.663572 -0.037375 10.40000 -1.50000 H86F 2 -0.062960 0.719984 -0.054946 10.40000 -1.50000 PART 0 AFIX 0 PART -1 O91 3 0.733882 0.120336 0.154232 10.50000 0.11566 0.09538 = 0.13350 -0.01547 -0.02675 -0.02826 C91 1 0.870005 0.064625 0.061315 10.50000 0.09397 0.03192 = 0.10677 0.01360 -0.04821 -0.01620 AFIX 33 H91A 2 0.935963 0.071649 0.043674 10.50000 -1.50000 H91B 2 0.878304 0.024303 0.073840 10.50000 -1.50000 H91C 2 0.828528 0.070866 0.033076 10.50000 -1.50000 AFIX 0 C92 1 0.819054 0.106680 0.113160 10.50000 0.11826 0.10727 = 0.11986 0.02200 -0.03301 -0.02434 C93 1 0.874698 0.147517 0.112700 10.50000 0.06232 0.05341 = 0.10506 -0.00554 -0.01642 -0.02095 AFIX 137 H93A 2 0.925766 0.143276 0.076318 10.50000 -1.50000 H93B 2 0.907510 0.141397 0.144947 10.50000 -1.50000 H93C 2 0.830339 0.186881 0.116510 10.50000 -1.50000 AFIX 0 PART -2 C94 1 0.849915 0.052632 0.104751 10.25000 0.04549 AFIX 33 H94A 2 0.803008 0.090448 0.103513 10.25000 -1.50000 H94B 2 0.812187 0.023626 0.120092 10.25000 -1.50000 H94C 2 0.894357 0.056475 0.129651 10.25000 -1.50000 AFIX 0 C95 1 0.909254 0.033953 0.047169 10.25000 0.04549 AFIX 23 H95A 2 0.859354 0.034237 0.024105 10.25000 -1.20000 H95B 2 0.940399 0.066637 0.033534 10.25000 -1.20000 AFIX 0 C96 1 0.985676 -0.016920 0.027406 10.25000 0.04549 AFIX 23 H96A 2 0.956777 -0.051162 0.026818 10.25000 -1.20000 H96B 2 1.033530 -0.024804 0.052598 10.25000 -1.20000 AFIX 0 C97 1 1.035738 -0.004992 -0.030790 10.25000 0.04549 AFIX 23 H97A 2 0.982867 0.003823 -0.052708 10.25000 -1.20000 H97B 2 1.055579 0.032036 -0.027168 10.25000 -1.20000 AFIX 0 C98 1 1.121515 -0.043472 -0.068320 10.25000 0.04549 AFIX 23 H98A 2 1.117936 -0.080965 -0.049644 10.25000 -1.20000 H98B 2 1.176202 -0.031818 -0.055568 10.25000 -1.20000 AFIX 0 C99 1 1.174898 -0.065512 -0.126937 10.25000 0.04549 AFIX 33 H99A 2 1.236663 -0.094749 -0.125719 10.25000 -1.50000 H99B 2 1.132021 -0.083460 -0.144131 10.25000 -1.50000 H99C 2 1.191745 -0.033083 -0.150203 10.25000 -1.50000 PART 0 AFIX 0 HKLF 4 REM shelxt_a.res in P-1 REM wR2 = 0.1130, GooF = S = 1.030, Restrained GooF = 1.035 for all data REM R1 = 0.0432 for 22967 Fo > 4sig(Fo) and 0.0625 for all 29616 data REM 1900 parameters refined using 192 restraints END WGHT 0.0527 5.2889 REM Highest difference peak 1.113, deepest hole -0.783, 1-sigma level 0.087 Q1 1 0.5965 0.0588 0.7879 11.00000 0.05 1.11 Q2 1 0.4360 0.4919 0.2683 11.00000 0.05 1.04 Q3 1 0.3202 0.4656 0.2983 11.00000 0.05 1.02 Q4 1 0.5032 0.0231 0.8170 11.00000 0.05 1.01 Q5 1 0.6771 0.0229 0.6690 11.00000 0.05 1.00 ; _shelx_res_checksum 40921 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 Ru1 Ru 0.55219(2) 0.04086(2) 0.80108(2) 0.02152(6) Uani 1 1 d . . . . . Ru2 Ru 0.72732(2) 0.04004(2) 0.65505(2) 0.02185(6) Uani 1 1 d . . . . . P1 P 0.57489(7) -0.03724(4) 0.85606(4) 0.02357(17) Uani 1 1 d . . . . . P2 P 0.39794(7) 0.06576(4) 0.85867(4) 0.02367(17) Uani 1 1 d . . . . . P3 P 0.87799(7) 0.05846(4) 0.64457(4) 0.02484(17) Uani 1 1 d . . . . . P4 P 0.74556(7) 0.06302(4) 0.56244(4) 0.02400(17) Uani 1 1 d . . . . . O1 O 0.49830(19) -0.00026(11) 0.74379(10) 0.0265(5) Uani 1 1 d . . . . . O2 O 0.58886(19) 0.01399(11) 0.65605(11) 0.0272(5) Uani 1 1 d . . . . . O3 O 0.52018(19) 0.12079(11) 0.75511(11) 0.0276(5) Uani 1 1 d . . . . . O4 O 0.64405(19) 0.12531(10) 0.67676(10) 0.0262(5) Uani 1 1 d . . . . . O5 O 0.80637(19) -0.04654(10) 0.62975(10) 0.0261(5) Uani 1 1 d . . . . . O6 O 0.7842(2) -0.08772(12) 0.71562(12) 0.0409(7) Uani 1 1 d . . . . . O7 O 0.60019(18) 0.08687(10) 0.85950(10) 0.0257(5) Uani 1 1 d . . . . . O8 O 0.7626(2) 0.07262(13) 0.81343(12) 0.0358(6) Uani 1 1 d . . . . . O9 O 0.70337(17) 0.01791(10) 0.74551(10) 0.0231(5) Uani 1 1 d . . . . . C1 C 0.3778(3) 0.00399(16) 0.90460(16) 0.0299(8) Uani 1 1 d . . . . . H1A H 0.321435 0.017442 0.938605 0.036 Uiso 1 1 calc R U . . . H1B H 0.362108 -0.026402 0.882731 0.036 Uiso 1 1 calc R U . . . C2 C 0.4754(3) -0.02035(16) 0.92340(16) 0.0296(8) Uani 1 1 d . . . . . H2A H 0.471922 -0.056095 0.945364 0.036 Uiso 1 1 calc R U . . . H2B H 0.488468 0.008904 0.947938 0.036 Uiso 1 1 calc R U . . . C3 C 0.5664(3) -0.10992(16) 0.83436(17) 0.0291(8) Uani 1 1 d . . . . . C4 C 0.5774(4) -0.12550(18) 0.77732(19) 0.0416(10) Uani 1 1 d . . . . . H4 H 0.588313 -0.097909 0.748526 0.050 Uiso 1 1 calc R U . . . C5 C 0.5727(4) -0.1810(2) 0.7615(2) 0.0551(13) Uani 1 1 d . . . . . H5 H 0.579707 -0.190832 0.722056 0.066 Uiso 1 1 calc R U . . . C6 C 0.5579(4) -0.2217(2) 0.8022(3) 0.0541(13) Uani 1 1 d . . . . . H6 H 0.553074 -0.259184 0.791290 0.065 Uiso 1 1 calc R U . . . C7 C 0.5502(4) -0.2078(2) 0.8594(2) 0.0596(15) Uani 1 1 d . . . . . H7 H 0.542447 -0.236154 0.887771 0.072 Uiso 1 1 calc R U . . . C8 C 0.5538(4) -0.1519(2) 0.8750(2) 0.0512(13) Uani 1 1 d . . . . . H8 H 0.547507 -0.142288 0.914398 0.061 Uiso 1 1 calc R U . . . C9 C 0.6932(3) -0.05501(16) 0.87889(16) 0.0281(7) Uani 1 1 d . . . . . C10 C 0.7739(3) -0.09871(18) 0.8488(2) 0.0374(9) Uani 1 1 d . . . . . H10 H 0.765438 -0.121187 0.818543 0.045 Uiso 1 1 calc R U . . . C11 C 0.8651(4) -0.1092(2) 0.8627(2) 0.0502(12) Uani 1 1 d . . . . . H11 H 0.919677 -0.138846 0.841933 0.060 Uiso 1 1 calc R U . . . C12 C 0.8782(4) -0.0769(2) 0.9070(2) 0.0517(12) Uani 1 1 d . . . . . H12 H 0.941073 -0.085060 0.917180 0.062 Uiso 1 1 calc R U . . . C13 C 0.8005(4) -0.0330(2) 0.9360(2) 0.0462(11) Uani 1 1 d . . . . . H13 H 0.810463 -0.010068 0.965349 0.055 Uiso 1 1 calc R U . . . C14 C 0.7082(3) -0.02204(18) 0.92281(17) 0.0343(8) Uani 1 1 d . . . . . H14 H 0.654447 0.007990 0.943573 0.041 Uiso 1 1 calc R U . . . C15 C 0.3731(3) 0.12768(16) 0.90974(16) 0.0277(7) Uani 1 1 d . . . . . C16 C 0.3339(4) 0.12509(19) 0.96848(18) 0.0431(10) Uani 1 1 d . . . . . H16 H 0.319473 0.089829 0.983828 0.052 Uiso 1 1 calc R U . . . C17 C 0.3155(4) 0.1740(2) 1.0051(2) 0.0539(13) Uani 1 1 d . . . . . H17 H 0.288945 0.171733 1.045261 0.065 Uiso 1 1 calc R U . . . C18 C 0.3355(4) 0.22492(19) 0.9835(2) 0.0453(11) Uani 1 1 d . . . . . H18 H 0.321702 0.258277 1.008508 0.054 Uiso 1 1 calc R U . . . C19 C 0.3757(3) 0.22802(17) 0.92550(19) 0.0369(9) Uani 1 1 d . . . . . H19 H 0.390892 0.263308 0.910731 0.044 Uiso 1 1 calc R U . . . C20 C 0.3944(3) 0.17955(17) 0.88827(17) 0.0316(8) Uani 1 1 d . . . . . H20 H 0.421647 0.182028 0.848233 0.038 Uiso 1 1 calc R U . . . C21 C 0.2868(3) 0.08429(16) 0.82857(18) 0.0313(8) Uani 1 1 d . . . . . C22 C 0.1910(3) 0.0897(2) 0.8639(2) 0.0469(11) Uani 1 1 d . . . . . H22 H 0.183426 0.083869 0.903991 0.056 Uiso 1 1 calc R U . . . C23 C 0.1073(4) 0.1034(2) 0.8416(3) 0.0579(14) Uani 1 1 d . . . . . H23 H 0.042540 0.106972 0.866261 0.070 Uiso 1 1 calc R U . . . C24 C 0.1173(4) 0.1119(2) 0.7834(3) 0.0562(14) Uani 1 1 d . . . . . H24 H 0.059573 0.120468 0.767957 0.067 Uiso 1 1 calc R U . . . C25 C 0.2103(4) 0.1079(2) 0.7479(2) 0.0534(12) Uani 1 1 d . . . . . H25 H 0.216646 0.115021 0.708049 0.064 Uiso 1 1 calc R U . . . C26 C 0.2955(3) 0.09361(18) 0.7700(2) 0.0391(9) Uani 1 1 d . . . . . H26 H 0.359957 0.090167 0.745051 0.047 Uiso 1 1 calc R U . . . C27 C 0.8634(3) 0.08631(17) 0.53647(16) 0.0304(8) Uani 1 1 d . . . . . H27A H 0.887545 0.079743 0.494169 0.036 Uiso 1 1 calc R U . . . H27B H 0.853205 0.128338 0.546054 0.036 Uiso 1 1 calc R U . . . C28 C 0.9388(3) 0.04925(17) 0.56693(16) 0.0309(8) Uani 1 1 d . . . . . H28A H 1.001648 0.062750 0.558721 0.037 Uiso 1 1 calc R U . . . H28B H 0.954839 0.007679 0.553982 0.037 Uiso 1 1 calc R U . . . C29 C 0.8921(3) 0.13004(16) 0.66436(16) 0.0283(7) Uani 1 1 d . . . . . C30 C 0.9722(3) 0.15197(18) 0.6368(2) 0.0407(10) Uani 1 1 d . . . . . H30 H 1.021483 0.129741 0.605875 0.049 Uiso 1 1 calc R U . . . C31 C 0.9821(4) 0.2061(2) 0.6534(2) 0.0469(11) Uani 1 1 d . . . . . H31 H 1.038423 0.220262 0.634426 0.056 Uiso 1 1 calc R U . . . C32 C 0.9098(4) 0.23916(18) 0.6976(2) 0.0410(10) Uani 1 1 d . . . . . H32 H 0.915041 0.276643 0.708406 0.049 Uiso 1 1 calc R U . . . C33 C 0.8304(4) 0.21752(19) 0.7257(2) 0.0431(10) Uani 1 1 d . . . . . H33 H 0.781804 0.239676 0.756851 0.052 Uiso 1 1 calc R U . . . C34 C 0.8201(3) 0.16353(17) 0.70908(17) 0.0341(8) Uani 1 1 d . . . . . H34 H 0.763861 0.149493 0.728345 0.041 Uiso 1 1 calc R U . . . C35 C 0.9631(3) 0.00799(16) 0.67954(17) 0.0297(8) Uani 1 1 d . . . . . C36 C 1.0138(3) -0.04766(17) 0.65495(19) 0.0346(8) Uani 1 1 d . . . . . H36 H 1.009913 -0.057744 0.617367 0.042 Uiso 1 1 calc R U . . . C37 C 1.0690(4) -0.0879(2) 0.6846(2) 0.0484(11) Uani 1 1 d . . . . . H37 H 1.104155 -0.125181 0.667028 0.058 Uiso 1 1 calc R U . . . C38 C 1.0739(4) -0.0745(2) 0.7399(2) 0.0538(13) Uani 1 1 d . . . . . H38 H 1.110435 -0.102870 0.760736 0.065 Uiso 1 1 calc R U . . . C39 C 1.0249(4) -0.0194(2) 0.7647(2) 0.0516(12) Uani 1 1 d . . . . . H39 H 1.029008 -0.009532 0.802319 0.062 Uiso 1 1 calc R U . . . C40 C 0.9702(3) 0.0213(2) 0.73471(18) 0.0389(9) Uani 1 1 d . . . . . H40 H 0.936870 0.058987 0.752014 0.047 Uiso 1 1 calc R U . . . C41 C 0.7553(3) 0.00484(15) 0.50971(16) 0.0264(7) Uani 1 1 d . . . . . C42 C 0.7173(3) -0.04361(18) 0.52836(17) 0.0349(8) Uani 1 1 d . . . . . H42 H 0.689981 -0.047217 0.568195 0.042 Uiso 1 1 calc R U . . . C43 C 0.7196(4) -0.08662(19) 0.48847(19) 0.0411(10) Uani 1 1 d . . . . . H43 H 0.693601 -0.119432 0.501290 0.049 Uiso 1 1 calc R U . . . C44 C 0.7593(3) -0.08194(19) 0.43054(19) 0.0409(10) Uani 1 1 d . . . . . H44 H 0.760931 -0.111615 0.403714 0.049 Uiso 1 1 calc R U . . . C45 C 0.7965(3) -0.03439(19) 0.41154(17) 0.0385(9) Uani 1 1 d . . . . . H45 H 0.823765 -0.031146 0.371631 0.046 Uiso 1 1 calc R U . . . C46 C 0.7939(3) 0.00903(17) 0.45106(16) 0.0322(8) Uani 1 1 d . . . . . H46 H 0.819005 0.042010 0.437718 0.039 Uiso 1 1 calc R U . . . C47 C 0.6475(3) 0.12304(15) 0.54612(15) 0.0288(7) Uani 1 1 d . . . . . C48 C 0.6682(3) 0.16939(17) 0.51247(18) 0.0358(9) Uani 1 1 d . . . . . H48 H 0.735690 0.170437 0.495644 0.043 Uiso 1 1 calc R U . . . C49 C 0.5892(4) 0.21437(18) 0.5036(2) 0.0435(10) Uani 1 1 d . . . . . H49 H 0.603209 0.245775 0.480229 0.052 Uiso 1 1 calc R U . . . C50 C 0.4911(4) 0.21359(18) 0.5283(2) 0.0422(10) Uani 1 1 d . . . . . H50 H 0.437800 0.244554 0.522421 0.051 Uiso 1 1 calc R U . . . C51 C 0.4706(3) 0.16765(18) 0.56168(19) 0.0385(9) Uani 1 1 d . . . . . H51 H 0.403004 0.166928 0.578570 0.046 Uiso 1 1 calc R U . . . C52 C 0.5481(3) 0.12259(17) 0.57068(16) 0.0325(8) Uani 1 1 d . . . . . H52 H 0.533289 0.091173 0.593775 0.039 Uiso 1 1 calc R U . . . C53 C 0.5217(3) -0.00380(15) 0.68952(15) 0.0246(7) Uani 1 1 d . . . . . C54 C 0.4599(3) -0.03485(16) 0.66387(16) 0.0289(7) Uani 1 1 d . . . . . C55 C 0.4699(3) -0.03737(18) 0.60449(17) 0.0347(8) Uani 1 1 d . . . . . H55 H 0.513227 -0.017388 0.579886 0.042 Uiso 1 1 calc R U . . . C56 C 0.4162(3) -0.0691(2) 0.5815(2) 0.0441(10) Uani 1 1 d . . . . . H56 H 0.423216 -0.070898 0.540965 0.053 Uiso 1 1 calc R U . . . C57 C 0.3533(4) -0.0980(2) 0.6165(2) 0.0478(11) Uani 1 1 d . . . . . H57 H 0.317225 -0.119872 0.600228 0.057 Uiso 1 1 calc R U . . . C58 C 0.3423(4) -0.0953(2) 0.6754(2) 0.0465(11) Uani 1 1 d . . . . . H58 H 0.298492 -0.115325 0.699647 0.056 Uiso 1 1 calc R U . . . C59 C 0.3950(3) -0.06356(19) 0.69908(19) 0.0380(9) Uani 1 1 d . . . . . H59 H 0.386550 -0.061405 0.739686 0.046 Uiso 1 1 calc R U . . . C60 C 0.5620(3) 0.14510(15) 0.71268(15) 0.0240(7) Uani 1 1 d . . . . . C61 C 0.5065(3) 0.20591(15) 0.70062(15) 0.0266(7) Uani 1 1 d . . . . . C62 C 0.5570(3) 0.24080(16) 0.66338(17) 0.0331(8) Uani 1 1 d . . . . . H62 H 0.626422 0.226775 0.645927 0.040 Uiso 1 1 calc R U . . . C63 C 0.5064(4) 0.29572(17) 0.65175(19) 0.0396(9) Uani 1 1 d . . . . . H63 H 0.541435 0.319468 0.626505 0.047 Uiso 1 1 calc R U . . . C64 C 0.4047(4) 0.31664(17) 0.6767(2) 0.0413(10) Uani 1 1 d . . . . . H64 H 0.369975 0.354340 0.668234 0.050 Uiso 1 1 calc R U . . . C65 C 0.3546(3) 0.28201(18) 0.71379(19) 0.0384(9) Uani 1 1 d . . . . . H65 H 0.285072 0.295953 0.730988 0.046 Uiso 1 1 calc R U . . . C66 C 0.4057(3) 0.22683(16) 0.72608(17) 0.0316(8) Uani 1 1 d . . . . . H66 H 0.371077 0.203448 0.752065 0.038 Uiso 1 1 calc R U . . . C67 C 0.8187(3) -0.08913(16) 0.66233(17) 0.0296(8) Uani 1 1 d . . . . . C68 C 0.8839(3) -0.14595(16) 0.63301(18) 0.0325(8) Uani 1 1 d . . . . . C69 C 0.9284(3) -0.14916(17) 0.57460(19) 0.0364(9) Uani 1 1 d . . . . . H69 H 0.916685 -0.115584 0.552264 0.044 Uiso 1 1 calc R U . . . C70 C 0.9902(4) -0.2015(2) 0.5488(2) 0.0475(11) Uani 1 1 d . . . . . H70 H 1.021275 -0.203533 0.508779 0.057 Uiso 1 1 calc R U . . . C71 C 1.0068(4) -0.25082(19) 0.5809(2) 0.0514(12) Uani 1 1 d . . . . . H71 H 1.049477 -0.286492 0.563040 0.062 Uiso 1 1 calc R U . . . C72 C 0.9611(4) -0.24797(19) 0.6388(2) 0.0489(11) Uani 1 1 d . . . . . H72 H 0.971635 -0.281917 0.660730 0.059 Uiso 1 1 calc R U . . . C73 C 0.8998(3) -0.19576(18) 0.6652(2) 0.0400(9) Uani 1 1 d . . . . . H73 H 0.868675 -0.193955 0.705135 0.048 Uiso 1 1 calc R U . . . C74 C 0.6894(3) 0.09144(15) 0.85495(15) 0.0261(7) Uani 1 1 d . . . . . C75 C 0.7075(3) 0.12159(16) 0.90500(16) 0.0302(8) Uani 1 1 d . . . . . C76 C 0.6284(3) 0.14491(18) 0.95178(17) 0.0350(8) Uani 1 1 d . . . . . H76 H 0.562486 0.141317 0.952754 0.042 Uiso 1 1 calc R U . . . C77 C 0.6469(4) 0.1735(2) 0.99703(19) 0.0477(11) Uani 1 1 d . . . . . H77 H 0.593030 0.189976 1.028724 0.057 Uiso 1 1 calc R U . . . C78 C 0.7419(4) 0.1781(2) 0.9964(2) 0.0556(13) Uani 1 1 d . . . . . H78 H 0.753738 0.197602 1.027611 0.067 Uiso 1 1 calc R U . . . C79 C 0.8208(4) 0.1544(2) 0.9502(2) 0.0555(13) Uani 1 1 d . . . . . H79 H 0.886962 0.157228 0.949830 0.067 Uiso 1 1 calc R U . . . C80 C 0.8028(3) 0.1264(2) 0.9045(2) 0.0439(10) Uani 1 1 d . . . . . H80 H 0.856769 0.110540 0.872655 0.053 Uiso 1 1 calc R U . . . Ru3 Ru 0.13111(2) 0.51954(2) 0.23279(2) 0.02544(6) Uani 1 1 d . . . . . Ru4 Ru 0.37608(2) 0.47814(2) 0.28312(2) 0.02464(6) Uani 1 1 d . . . . . P5 P 0.02033(7) 0.46359(4) 0.25104(5) 0.0305(2) Uani 1 1 d . . . . . P6 P 0.05624(8) 0.55152(4) 0.16064(4) 0.0306(2) Uani 1 1 d . . . . . P7 P 0.39260(7) 0.50932(4) 0.36779(4) 0.02757(18) Uani 1 1 d . . . . . P8 P 0.54306(7) 0.46358(4) 0.25703(4) 0.02750(18) Uani 1 1 d . . . . . O10 O 0.2363(2) 0.46028(11) 0.17188(12) 0.0312(6) Uani 1 1 d . . . . . O11 O 0.3816(2) 0.44029(12) 0.20111(12) 0.0344(6) Uani 1 1 d . . . . . O12 O 0.3935(2) 0.39342(10) 0.31476(12) 0.0306(6) Uani 1 1 d . . . . . O13 O 0.2342(2) 0.38708(13) 0.32974(16) 0.0462(8) Uani 1 1 d . . . . . O14 O 0.2226(2) 0.58210(11) 0.21426(12) 0.0309(6) Uani 1 1 d . . . . . O15 O 0.36196(19) 0.56051(10) 0.24917(11) 0.0281(5) Uani 1 1 d . . . . . O16 O 0.02660(19) 0.58342(11) 0.29214(11) 0.0294(5) Uani 1 1 d . . . . . O17 O 0.0917(2) 0.56384(14) 0.36921(13) 0.0444(7) Uani 1 1 d . . . . . O18 O 0.21334(18) 0.48998(11) 0.29965(11) 0.0274(5) Uani 1 1 d . . . . . C101 C -0.0346(4) 0.50831(18) 0.1554(2) 0.0432(10) Uani 1 1 d . . . . . H10A H -0.085701 0.530323 0.135774 0.052 Uiso 1 1 calc R U . . . H10B H 0.000023 0.470949 0.133472 0.052 Uiso 1 1 calc R U . . . C102 C -0.0833(3) 0.49713(18) 0.2170(2) 0.0416(10) Uani 1 1 d . . . . . H10C H -0.127874 0.470423 0.217575 0.050 Uiso 1 1 calc R U . . . H10D H -0.123494 0.534251 0.237758 0.050 Uiso 1 1 calc R U . . . C103 C 0.0586(3) 0.38770(16) 0.22178(19) 0.0369(9) Uani 1 1 d . . . . . C104 C 0.1525(4) 0.3549(2) 0.2218(2) 0.0497(12) Uani 1 1 d . . . . . H104 H 0.197437 0.372044 0.235715 0.060 Uiso 1 1 calc R U . . . C105 C 0.1834(4) 0.2967(2) 0.2018(3) 0.0645(16) Uani 1 1 d . . . . . H105 H 0.248163 0.274278 0.203442 0.077 Uiso 1 1 calc R U . . . C106 C 0.1224(6) 0.2718(2) 0.1800(3) 0.0761(19) Uani 1 1 d . . . . . H106 H 0.144588 0.232481 0.165411 0.091 Uiso 1 1 calc R U . . . C107 C 0.0278(6) 0.3042(3) 0.1791(4) 0.094(3) Uani 1 1 d . . . . . H107 H -0.015540 0.286903 0.163882 0.113 Uiso 1 1 calc R U . . . C108 C -0.0051(5) 0.3618(2) 0.2004(3) 0.0682(18) Uani 1 1 d . . . . . H108 H -0.071069 0.383475 0.200297 0.082 Uiso 1 1 calc R U . . . C109 C -0.0454(3) 0.45654(16) 0.32566(11) 0.0461(9) Uani 0.873(5) 1 d G . P A 1 C110 C 0.0058(2) 0.41695(15) 0.35865(15) 0.0426(12) Uani 0.873(5) 1 d G U P A 1 H110 H 0.070675 0.393425 0.341730 0.051 Uiso 0.873(5) 1 calc R U P A 1 C111 C -0.0381(3) 0.41176(15) 0.41641(14) 0.0538(15) Uani 0.873(5) 1 d G U P A 1 H111 H -0.003164 0.384700 0.438965 0.065 Uiso 0.873(5) 1 calc R U P A 1 C112 C -0.1331(3) 0.44618(17) 0.44117(12) 0.0461(9) Uani 0.873(5) 1 d G . P A 1 H112 H -0.163056 0.442638 0.480650 0.055 Uiso 0.873(5) 1 calc R U P A 1 C113 C -0.1842(2) 0.48578(17) 0.40818(15) 0.0648(18) Uani 0.873(5) 1 d G U P A 1 H113 H -0.249109 0.509301 0.425100 0.078 Uiso 0.873(5) 1 calc R U P A 1 C114 C -0.1403(3) 0.49096(15) 0.35042(15) 0.0488(13) Uani 0.873(5) 1 d G U P A 1 H114 H -0.175270 0.518026 0.327865 0.059 Uiso 0.873(5) 1 calc R U P A 1 C209 C -0.038(2) 0.4504(12) 0.3308(9) 0.0461(9) Uani 0.127(5) 1 d G . P A 2 C210 C -0.116(2) 0.4221(13) 0.3391(10) 0.061(11) Uani 0.127(5) 1 d G U P A 2 H210 H -0.140136 0.413291 0.307190 0.074 Uiso 0.127(5) 1 calc R U P A 2 C211 C -0.1584(19) 0.4068(12) 0.3941(12) 0.060(11) Uani 0.127(5) 1 d G U P A 2 H211 H -0.211443 0.387470 0.399747 0.071 Uiso 0.127(5) 1 calc R U P A 2 C212 C -0.123(2) 0.4197(12) 0.4408(9) 0.0461(9) Uani 0.127(5) 1 d G . P A 2 H212 H -0.151986 0.409262 0.478341 0.055 Uiso 0.127(5) 1 calc R U P A 2 C213 C -0.045(2) 0.4480(12) 0.4325(10) 0.064(12) Uani 0.127(5) 1 d G U P A 2 H213 H -0.021221 0.456877 0.464378 0.077 Uiso 0.127(5) 1 calc R U P A 2 C214 C -0.0030(17) 0.4634(12) 0.3775(11) 0.047(9) Uani 0.127(5) 1 d G U P A 2 H214 H 0.050087 0.482699 0.371822 0.057 Uiso 0.127(5) 1 calc R U P A 2 C115 C -0.0191(3) 0.62767(16) 0.16482(18) 0.0309(8) Uani 1 1 d . . . . . C116 C -0.0964(3) 0.64517(19) 0.1367(2) 0.0436(10) Uani 1 1 d . . . . . H116 H -0.112306 0.617070 0.114822 0.052 Uiso 1 1 calc R U . . . C117 C -0.1506(4) 0.7028(2) 0.1400(2) 0.0501(12) Uani 1 1 d . . . . . H117 H -0.203355 0.714100 0.120635 0.060 Uiso 1 1 calc R U . . . C118 C -0.1274(4) 0.74379(18) 0.1719(2) 0.0459(11) Uani 1 1 d . . . . . H118 H -0.164970 0.783294 0.174852 0.055 Uiso 1 1 calc R U . . . C119 C -0.0502(4) 0.72748(19) 0.1991(2) 0.0453(11) Uani 1 1 d . . . . . H119 H -0.033678 0.755884 0.220302 0.054 Uiso 1 1 calc R U . . . C120 C 0.0040(3) 0.66958(18) 0.19573(19) 0.0383(9) Uani 1 1 d . . . . . H120 H 0.057255 0.658627 0.214764 0.046 Uiso 1 1 calc R U . . . C121 C 0.1361(4) 0.54695(18) 0.08764(19) 0.0409(10) Uani 1 1 d . . . . . C122 C 0.1015(5) 0.5382(3) 0.0391(2) 0.0618(14) Uani 1 1 d . . . . . H122 H 0.035781 0.532551 0.043465 0.074 Uiso 1 1 calc R U . . . C123 C 0.1634(6) 0.5377(3) -0.0156(3) 0.079(2) Uani 1 1 d . . . . . H123 H 0.140491 0.530448 -0.048481 0.095 Uiso 1 1 calc R U . . . C124 C 0.2574(5) 0.5477(3) -0.0227(2) 0.0714(18) Uani 1 1 d . . . . . H124 H 0.298352 0.548775 -0.060253 0.086 Uiso 1 1 calc R U . . . C125 C 0.2914(4) 0.5560(2) 0.0250(2) 0.0579(14) Uani 1 1 d . . . . . H125 H 0.356740 0.562243 0.020423 0.069 Uiso 1 1 calc R U . . . C126 C 0.2314(4) 0.55551(19) 0.07996(19) 0.0422(10) Uani 1 1 d . . . . . H126 H 0.256266 0.561105 0.112596 0.051 Uiso 1 1 calc R U . . . C127 C 0.5950(3) 0.46376(18) 0.32066(18) 0.0340(8) Uani 1 1 d . . . . . H12A H 0.598855 0.425769 0.339414 0.041 Uiso 1 1 calc R U . . . H12B H 0.663285 0.470561 0.309442 0.041 Uiso 1 1 calc R U . . . C128 C 0.5241(3) 0.51329(17) 0.36193(18) 0.0332(8) Uani 1 1 d . . . . . H12C H 0.533447 0.551551 0.347173 0.040 Uiso 1 1 calc R U . . . H12D H 0.539399 0.509408 0.400383 0.040 Uiso 1 1 calc R U . . . C129 C 0.3269(3) 0.58108(17) 0.40355(17) 0.0330(8) Uani 1 1 d . . . . . C130 C 0.2684(3) 0.62363(18) 0.3776(2) 0.0399(9) Uani 1 1 d . . . . . H130 H 0.257052 0.615410 0.341268 0.048 Uiso 1 1 calc R U . . . C131 C 0.2258(4) 0.6789(2) 0.4046(2) 0.0490(11) Uani 1 1 d . . . . . H131 H 0.185243 0.708088 0.386638 0.059 Uiso 1 1 calc R U . . . C132 C 0.2419(4) 0.6913(2) 0.4568(2) 0.0501(12) Uani 1 1 d . . . . . H132 H 0.212713 0.729008 0.474839 0.060 Uiso 1 1 calc R U . . . C133 C 0.3003(4) 0.6493(2) 0.4834(2) 0.0500(12) Uani 1 1 d . . . . . H133 H 0.311506 0.658113 0.519590 0.060 Uiso 1 1 calc R U . . . C134 C 0.3429(4) 0.59384(19) 0.45700(18) 0.0411(10) Uani 1 1 d . . . . . H134 H 0.382810 0.564702 0.475380 0.049 Uiso 1 1 calc R U . . . C135 C 0.3676(3) 0.45972(17) 0.42637(18) 0.0359(9) Uani 1 1 d . . . . . C136 C 0.4419(4) 0.4262(2) 0.4515(2) 0.0453(11) Uani 1 1 d . . . . . H136 H 0.508939 0.430330 0.439829 0.054 Uiso 1 1 calc R U . . . C137 C 0.4179(5) 0.3870(2) 0.4934(2) 0.0593(14) Uani 1 1 d . . . . . H137 H 0.468000 0.364594 0.510715 0.071 Uiso 1 1 calc R U . . . C138 C 0.3208(5) 0.3809(2) 0.5095(2) 0.0637(16) Uani 1 1 d . . . . . H138 H 0.304143 0.354214 0.538161 0.076 Uiso 1 1 calc R U . . . C139 C 0.2476(5) 0.4129(2) 0.4847(2) 0.0598(14) Uani 1 1 d . . . . . H139 H 0.181115 0.407908 0.496080 0.072 Uiso 1 1 calc R U . . . C140 C 0.2703(4) 0.4526(2) 0.4431(2) 0.0452(10) Uani 1 1 d . . . . . H140 H 0.219486 0.474744 0.426139 0.054 Uiso 1 1 calc R U . . . C141 C 0.6220(3) 0.39645(17) 0.21645(18) 0.0331(8) Uani 1 1 d . . . . . C142 C 0.7110(3) 0.39683(19) 0.1769(2) 0.0405(9) Uani 1 1 d . . . . . H142 H 0.731782 0.432282 0.170132 0.049 Uiso 1 1 calc R U . . . C143 C 0.7699(4) 0.3455(2) 0.1472(2) 0.0494(11) Uani 1 1 d . . . . . H143 H 0.830943 0.346119 0.120268 0.059 Uiso 1 1 calc R U . . . C144 C 0.7407(4) 0.2936(2) 0.1564(3) 0.0566(14) Uani 1 1 d . . . . . H144 H 0.780419 0.258791 0.135384 0.068 Uiso 1 1 calc R U . . . C145 C 0.6537(4) 0.2929(2) 0.1962(3) 0.0672(18) Uani 1 1 d . . . . . H145 H 0.634078 0.257174 0.203563 0.081 Uiso 1 1 calc R U . . . C146 C 0.5937(4) 0.34416(19) 0.2261(3) 0.0526(13) Uani 1 1 d . . . . . H146 H 0.533136 0.343168 0.253286 0.063 Uiso 1 1 calc R U . . . C147 C 0.5877(3) 0.51876(16) 0.21136(17) 0.0298(8) Uani 1 1 d . . . . . C148 C 0.5592(3) 0.52684(17) 0.15877(18) 0.0351(8) Uani 1 1 d . . . . . H148 H 0.515908 0.505290 0.149226 0.042 Uiso 1 1 calc R U . . . C149 C 0.5945(4) 0.5664(2) 0.1207(2) 0.0432(10) Uani 1 1 d . . . . . H149 H 0.576579 0.571240 0.084707 0.052 Uiso 1 1 calc R U . . . C150 C 0.6555(4) 0.5989(2) 0.1350(2) 0.0456(11) Uani 1 1 d . . . . . H150 H 0.679246 0.625948 0.108705 0.055 Uiso 1 1 calc R U . . . C151 C 0.6821(3) 0.5922(2) 0.1871(2) 0.0445(10) Uani 1 1 d . . . . . H151 H 0.723722 0.614774 0.196839 0.053 Uiso 1 1 calc R U . . . C152 C 0.6479(3) 0.55257(18) 0.22523(19) 0.0354(9) Uani 1 1 d . . . . . H152 H 0.665866 0.548382 0.261276 0.042 Uiso 1 1 calc R U . . . C153 C 0.3276(3) 0.43769(16) 0.16667(17) 0.0298(8) Uani 1 1 d . . . . . C154 C 0.3804(3) 0.40210(17) 0.11089(17) 0.0339(8) Uani 1 1 d . . . . . C155 C 0.4819(4) 0.3762(2) 0.1002(2) 0.0462(11) Uani 1 1 d . . . . . H155 H 0.518807 0.380120 0.127783 0.055 Uiso 1 1 calc R U . . . C156 C 0.5301(4) 0.3440(2) 0.0485(2) 0.0558(13) Uani 1 1 d . . . . . H156 H 0.599801 0.325993 0.041103 0.067 Uiso 1 1 calc R U . . . C157 C 0.4771(4) 0.3384(2) 0.0082(2) 0.0554(14) Uani 1 1 d . . . . . H157 H 0.510054 0.316826 -0.026992 0.066 Uiso 1 1 calc R U . . . C158 C 0.3754(4) 0.3646(2) 0.0195(2) 0.0519(12) Uani 1 1 d . . . . . H158 H 0.338591 0.360864 -0.008248 0.062 Uiso 1 1 calc R U . . . C159 C 0.3267(4) 0.39622(18) 0.07081(19) 0.0414(10) Uani 1 1 d . . . . . H159 H 0.256820 0.413741 0.078351 0.050 Uiso 1 1 calc R U . . . C160 C 0.3238(3) 0.36779(16) 0.33148(18) 0.0329(8) Uani 1 1 d . . . . . C161 C 0.3520(3) 0.30876(16) 0.35628(17) 0.0313(8) Uani 1 1 d . . . . . C162 C 0.4485(3) 0.28614(18) 0.3630(2) 0.0385(9) Uani 1 1 d . . . . . H162 H 0.497919 0.308031 0.352572 0.046 Uiso 1 1 calc R U . . . C163 C 0.4720(4) 0.23131(19) 0.3851(2) 0.0446(10) Uani 1 1 d . . . . . H163 H 0.538619 0.215199 0.388709 0.054 Uiso 1 1 calc R U . . . C164 C 0.4010(4) 0.19984(18) 0.4019(2) 0.0453(11) Uani 1 1 d . . . . . H164 H 0.418260 0.162436 0.417421 0.054 Uiso 1 1 calc R U . . . C165 C 0.3043(4) 0.22268(19) 0.3962(2) 0.0455(11) Uani 1 1 d . . . . . H165 H 0.254576 0.201144 0.407994 0.055 Uiso 1 1 calc R U . . . C166 C 0.2800(3) 0.27721(18) 0.37321(18) 0.0374(9) Uani 1 1 d . . . . . H166 H 0.213573 0.292934 0.369086 0.045 Uiso 1 1 calc R U . . . C167 C 0.3020(3) 0.59087(15) 0.22253(16) 0.0272(7) Uani 1 1 d . . . . . C168 C 0.3326(3) 0.64476(15) 0.19745(16) 0.0273(7) Uani 1 1 d . . . . . C169 C 0.2881(3) 0.67493(16) 0.15590(17) 0.0335(8) Uani 1 1 d . . . . . H169 H 0.236829 0.662224 0.143863 0.040 Uiso 1 1 calc R U . . . C170 C 0.3188(3) 0.72371(17) 0.13203(19) 0.0377(9) Uani 1 1 d . . . . . H170 H 0.289547 0.743856 0.103094 0.045 Uiso 1 1 calc R U . . . C171 C 0.3923(3) 0.74286(17) 0.15060(19) 0.0375(9) Uani 1 1 d . . . . . H171 H 0.412565 0.776526 0.134754 0.045 Uiso 1 1 calc R U . . . C172 C 0.4359(3) 0.71335(17) 0.19176(18) 0.0360(9) Uani 1 1 d . . . . . H172 H 0.486385 0.726573 0.204124 0.043 Uiso 1 1 calc R U . . . C173 C 0.4065(3) 0.66435(16) 0.21539(17) 0.0311(8) Uani 1 1 d . . . . . H173 H 0.436969 0.644125 0.243877 0.037 Uiso 1 1 calc R U . . . C174 C 0.0292(3) 0.59285(16) 0.34356(18) 0.0316(8) Uani 1 1 d . . . . . C175 C -0.0505(3) 0.64343(16) 0.37653(17) 0.0307(8) Uani 1 1 d . . . . . C176 C -0.1263(3) 0.67472(17) 0.35326(19) 0.0355(9) Uani 1 1 d . . . . . H176 H -0.129255 0.664521 0.315524 0.043 Uiso 1 1 calc R U . . . C177 C -0.1990(3) 0.72131(18) 0.3844(2) 0.0396(9) Uani 1 1 d . . . . . H177 H -0.251369 0.742645 0.368061 0.048 Uiso 1 1 calc R U . . . C178 C -0.1944(3) 0.73623(18) 0.4393(2) 0.0414(10) Uani 1 1 d . . . . . H178 H -0.243741 0.767803 0.460849 0.050 Uiso 1 1 calc R U . . . C179 C -0.1180(3) 0.70516(19) 0.46261(19) 0.0420(10) Uani 1 1 d . . . . . H179 H -0.114819 0.715637 0.500216 0.050 Uiso 1 1 calc R U . . . C180 C -0.0455(3) 0.65866(18) 0.43171(19) 0.0378(9) Uani 1 1 d . . . . . H180 H 0.006945 0.637452 0.448047 0.045 Uiso 1 1 calc R U . . . O80 O 0.6673(6) 0.3180(4) 0.3853(3) 0.100(2) Uani 0.744(8) 1 d . U P B 1 C81 C 0.7436(8) 0.2999(5) 0.3480(5) 0.061(2) Uani 0.744(8) 1 d D U P B 1 C82 C 0.7748(13) 0.2402(5) 0.3223(8) 0.134(6) Uani 0.744(8) 1 d D U P B 1 H82A H 0.788986 0.212234 0.351947 0.201 Uiso 0.744(8) 1 calc R U P B 1 H82B H 0.835404 0.236371 0.291229 0.201 Uiso 0.744(8) 1 calc R U P B 1 H82C H 0.720884 0.232043 0.306778 0.201 Uiso 0.744(8) 1 calc R U P B 1 C83 C 0.8028(8) 0.3407(5) 0.3211(6) 0.086(4) Uani 0.744(8) 1 d D U P B 1 H83A H 0.780090 0.356307 0.286867 0.130 Uiso 0.744(8) 1 calc R U P B 1 H83B H 0.873886 0.320225 0.309756 0.130 Uiso 0.744(8) 1 calc R U P B 1 H83C H 0.793974 0.372987 0.348592 0.130 Uiso 0.744(8) 1 calc R U P B 1 O80A O 0.7342(18) 0.2613(12) 0.3880(10) 0.100(2) Uani 0.256(8) 1 d . U P B 2 C81A C 0.773(4) 0.281(2) 0.3393(18) 0.103(17) Uani 0.256(8) 1 d D U P B 2 C82A C 0.807(3) 0.2429(14) 0.2874(13) 0.079(9) Uani 0.256(8) 1 d D U P B 2 H82D H 0.784972 0.206423 0.295534 0.118 Uiso 0.256(8) 1 calc R U P B 2 H82E H 0.879882 0.234028 0.274881 0.118 Uiso 0.256(8) 1 calc R U P B 2 H82F H 0.777196 0.262637 0.256768 0.118 Uiso 0.256(8) 1 calc R U P B 2 C83A C 0.794(4) 0.3365(18) 0.3518(19) 0.111(16) Uani 0.256(8) 1 d D U P B 2 H83D H 0.764950 0.347994 0.392560 0.166 Uiso 0.256(8) 1 calc R U P B 2 H83E H 0.764174 0.366615 0.327888 0.166 Uiso 0.256(8) 1 calc R U P B 2 H83F H 0.866685 0.332245 0.343150 0.166 Uiso 0.256(8) 1 calc R U P B 2 O81 O 0.0731(8) 0.7736(4) -0.0472(4) 0.175(4) Uani 1 1 d . U . . . C84 C 0.0274(9) 0.7395(7) -0.0081(5) 0.157(5) Uani 1 1 d D U . . . C85 C 0.0933(7) 0.7086(4) 0.0271(4) 0.104(3) Uani 1 1 d D U . . . H85A H 0.086838 0.668160 0.030860 0.157 Uiso 1 1 calc R U . . . H85B H 0.074300 0.728080 0.065349 0.157 Uiso 1 1 calc R U . . . H85C H 0.162907 0.708780 0.008684 0.157 Uiso 1 1 calc R U . . . C86 C -0.0633(13) 0.7827(8) 0.0100(8) 0.146(7) Uani 0.6 1 d D U P C 1 H86A H -0.095872 0.776134 0.049706 0.220 Uiso 0.6 1 calc R U P C 1 H86B H -0.107967 0.780398 -0.015296 0.220 Uiso 0.6 1 calc R U P C 1 H86C H -0.049048 0.821414 0.008016 0.220 Uiso 0.6 1 calc R U P C 1 C86A C -0.0323(18) 0.7022(12) -0.0240(9) 0.116(8) Uani 0.4 1 d D U P C 2 H86D H -0.085096 0.698214 0.009597 0.175 Uiso 0.4 1 calc R U P C 2 H86E H 0.011169 0.663572 -0.037375 0.175 Uiso 0.4 1 calc R U P C 2 H86F H -0.062960 0.719984 -0.054946 0.175 Uiso 0.4 1 calc R U P C 2 O91 O 0.7339(10) 0.1203(5) 0.1542(6) 0.115(4) Uani 0.5 1 d . U P D -1 C91 C 0.8700(12) 0.0646(5) 0.0613(6) 0.073(4) Uani 0.5 1 d D U P D -1 H91A H 0.935963 0.071649 0.043674 0.110 Uiso 0.5 1 calc R U P D -1 H91B H 0.878304 0.024303 0.073840 0.110 Uiso 0.5 1 calc R U P D -1 H91C H 0.828528 0.070866 0.033076 0.110 Uiso 0.5 1 calc R U P D -1 C92 C 0.8191(15) 0.1067(7) 0.1132(8) 0.115(6) Uani 0.5 1 d D U P D -1 C93 C 0.8747(10) 0.1475(5) 0.1127(7) 0.073(3) Uani 0.5 1 d D U P D -1 H93A H 0.925766 0.143276 0.076318 0.109 Uiso 0.5 1 calc R U P D -1 H93B H 0.907510 0.141397 0.144947 0.109 Uiso 0.5 1 calc R U P D -1 H93C H 0.830339 0.186881 0.116510 0.109 Uiso 0.5 1 calc R U P D -1 C94 C 0.8499(15) 0.0526(9) 0.1048(9) 0.045(2) Uiso 0.25 1 d D . P E -2 H94A H 0.803008 0.090448 0.103513 0.068 Uiso 0.25 1 calc R U P E -2 H94B H 0.812187 0.023626 0.120092 0.068 Uiso 0.25 1 calc R U P E -2 H94C H 0.894357 0.056475 0.129651 0.068 Uiso 0.25 1 calc R U P E -2 C95 C 0.9093(15) 0.0340(8) 0.0472(8) 0.045(2) Uiso 0.25 1 d D . P E -2 H95A H 0.859354 0.034237 0.024105 0.055 Uiso 0.25 1 calc R U P E -2 H95B H 0.940399 0.066637 0.033534 0.055 Uiso 0.25 1 calc R U P E -2 C96 C 0.9857(14) -0.0169(8) 0.0274(8) 0.045(2) Uiso 0.25 1 d D . P E -2 H96A H 0.956777 -0.051162 0.026818 0.055 Uiso 0.25 1 calc R U P E -2 H96B H 1.033530 -0.024804 0.052598 0.055 Uiso 0.25 1 calc R U P E -2 C97 C 1.0357(14) -0.0050(9) -0.0308(8) 0.045(2) Uiso 0.25 1 d D . P E -2 H97A H 0.982867 0.003823 -0.052708 0.055 Uiso 0.25 1 calc R U P E -2 H97B H 1.055579 0.032036 -0.027168 0.055 Uiso 0.25 1 calc R U P E -2 C98 C 1.1215(17) -0.0435(10) -0.0683(9) 0.045(2) Uiso 0.25 1 d D . P E -2 H98A H 1.117936 -0.080965 -0.049644 0.055 Uiso 0.25 1 calc R U P E -2 H98B H 1.176202 -0.031818 -0.055568 0.055 Uiso 0.25 1 calc R U P E -2 C99 C 1.1749(15) -0.0655(9) -0.1269(8) 0.045(2) Uiso 0.25 1 d D . P E -2 H99A H 1.236663 -0.094749 -0.125719 0.068 Uiso 0.25 1 calc R U P E -2 H99B H 1.132021 -0.083460 -0.144131 0.068 Uiso 0.25 1 calc R U P E -2 H99C H 1.191745 -0.033083 -0.150203 0.068 Uiso 0.25 1 calc R U P E -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 Ru1 0.02233(12) 0.02265(12) 0.01790(12) 0.00029(9) -0.00147(9) -0.00542(9) Ru2 0.02203(12) 0.02166(12) 0.01886(12) -0.00133(9) 0.00031(9) -0.00446(9) P1 0.0257(4) 0.0230(4) 0.0204(4) 0.0016(3) -0.0031(3) -0.0053(3) P2 0.0234(4) 0.0245(4) 0.0211(4) 0.0000(3) -0.0012(3) -0.0059(3) P3 0.0230(4) 0.0250(4) 0.0233(4) -0.0024(3) 0.0009(3) -0.0058(3) P4 0.0255(4) 0.0248(4) 0.0192(4) -0.0004(3) -0.0007(3) -0.0055(3) O1 0.0309(13) 0.0293(12) 0.0199(12) -0.0011(9) -0.0037(10) -0.0110(10) O2 0.0252(13) 0.0330(13) 0.0240(12) 0.0000(10) -0.0034(10) -0.0105(10) O3 0.0294(13) 0.0261(12) 0.0238(12) 0.0043(9) -0.0048(10) -0.0017(10) O4 0.0274(13) 0.0235(11) 0.0232(12) -0.0018(9) 0.0009(10) -0.0039(10) O5 0.0283(13) 0.0231(11) 0.0231(12) -0.0027(9) -0.0013(10) -0.0031(10) O6 0.0505(18) 0.0299(14) 0.0301(15) 0.0025(11) 0.0049(13) -0.0005(12) O7 0.0254(13) 0.0279(12) 0.0223(12) -0.0023(9) -0.0026(9) -0.0063(10) O8 0.0293(14) 0.0485(16) 0.0282(14) -0.0095(12) 0.0018(11) -0.0141(12) O9 0.0218(12) 0.0296(12) 0.0155(11) 0.0013(9) -0.0003(9) -0.0056(9) C1 0.0313(19) 0.0277(17) 0.0268(18) 0.0020(14) 0.0022(15) -0.0087(15) C2 0.034(2) 0.0265(17) 0.0237(18) 0.0001(13) 0.0012(14) -0.0059(15) C3 0.0278(18) 0.0258(17) 0.0321(19) -0.0028(14) -0.0018(15) -0.0081(14) C4 0.057(3) 0.0286(19) 0.036(2) -0.0036(16) -0.015(2) 0.0012(18) C5 0.072(4) 0.040(2) 0.055(3) -0.016(2) -0.034(3) 0.002(2) C6 0.043(3) 0.037(2) 0.079(4) -0.021(2) -0.004(2) -0.012(2) C7 0.075(4) 0.038(2) 0.054(3) -0.006(2) 0.020(3) -0.024(2) C8 0.073(3) 0.037(2) 0.036(2) -0.0032(18) 0.012(2) -0.021(2) C9 0.0296(18) 0.0297(17) 0.0281(18) 0.0104(14) -0.0121(15) -0.0087(14) C10 0.032(2) 0.0324(19) 0.048(2) 0.0075(17) -0.0135(18) -0.0055(16) C11 0.034(2) 0.051(3) 0.061(3) 0.007(2) -0.008(2) -0.007(2) C12 0.035(2) 0.069(3) 0.062(3) 0.020(3) -0.026(2) -0.020(2) C13 0.051(3) 0.057(3) 0.042(2) 0.013(2) -0.018(2) -0.029(2) C14 0.041(2) 0.036(2) 0.031(2) 0.0089(15) -0.0122(17) -0.0148(17) C15 0.0258(18) 0.0290(17) 0.0261(18) -0.0028(14) -0.0035(14) -0.0050(14) C16 0.059(3) 0.036(2) 0.030(2) 0.0025(16) 0.0022(19) -0.014(2) C17 0.075(4) 0.050(3) 0.028(2) -0.0099(19) 0.006(2) -0.016(2) C18 0.054(3) 0.037(2) 0.040(2) -0.0143(18) -0.005(2) -0.007(2) C19 0.038(2) 0.0292(18) 0.041(2) -0.0011(16) -0.0054(17) -0.0059(16) C20 0.0307(19) 0.0322(18) 0.0293(19) 0.0009(15) -0.0034(15) -0.0065(15) C21 0.0293(19) 0.0263(17) 0.038(2) -0.0011(15) -0.0081(16) -0.0061(14) C22 0.031(2) 0.052(3) 0.056(3) 0.015(2) -0.007(2) -0.0105(19) C23 0.030(2) 0.059(3) 0.084(4) 0.015(3) -0.011(2) -0.012(2) C24 0.046(3) 0.048(3) 0.087(4) 0.001(3) -0.042(3) -0.009(2) C25 0.057(3) 0.051(3) 0.055(3) -0.011(2) -0.028(2) -0.001(2) C26 0.031(2) 0.039(2) 0.045(2) -0.0029(18) -0.0104(18) -0.0015(17) C27 0.0312(19) 0.0343(19) 0.0236(18) -0.0018(14) 0.0027(14) -0.0127(15) C28 0.0262(18) 0.0318(18) 0.0291(19) -0.0050(14) 0.0045(14) -0.0065(15) C29 0.0288(18) 0.0287(17) 0.0273(18) 0.0000(14) -0.0063(14) -0.0070(14) C30 0.035(2) 0.034(2) 0.047(2) -0.0079(17) 0.0065(18) -0.0111(17) C31 0.042(2) 0.041(2) 0.059(3) -0.001(2) -0.001(2) -0.022(2) C32 0.048(3) 0.0285(19) 0.050(3) -0.0020(17) -0.015(2) -0.0128(18) C33 0.045(2) 0.035(2) 0.045(2) -0.0107(18) -0.0028(19) -0.0086(18) C34 0.033(2) 0.0351(19) 0.032(2) -0.0061(15) 0.0000(16) -0.0111(16) C35 0.0225(17) 0.0312(18) 0.0313(19) 0.0001(14) 0.0014(14) -0.0066(14) C36 0.029(2) 0.0323(19) 0.038(2) 0.0024(16) -0.0043(16) -0.0027(16) C37 0.039(2) 0.036(2) 0.062(3) 0.004(2) -0.005(2) -0.0014(19) C38 0.044(3) 0.058(3) 0.057(3) 0.022(2) -0.022(2) -0.001(2) C39 0.048(3) 0.063(3) 0.043(3) 0.004(2) -0.018(2) -0.004(2) C40 0.034(2) 0.045(2) 0.035(2) 0.0006(17) -0.0045(17) -0.0086(18) C41 0.0224(17) 0.0269(17) 0.0261(18) -0.0022(13) -0.0038(13) -0.0001(13) C42 0.040(2) 0.038(2) 0.0254(19) -0.0033(15) -0.0025(16) -0.0135(17) C43 0.050(3) 0.035(2) 0.039(2) -0.0059(17) -0.0038(19) -0.0171(19) C44 0.046(2) 0.039(2) 0.035(2) -0.0149(17) -0.0051(18) -0.0092(19) C45 0.037(2) 0.049(2) 0.0244(19) -0.0076(16) -0.0004(16) -0.0066(18) C46 0.033(2) 0.0360(19) 0.0259(19) -0.0010(15) -0.0021(15) -0.0097(16) C47 0.038(2) 0.0247(16) 0.0220(17) -0.0030(13) -0.0075(15) -0.0037(15) C48 0.041(2) 0.0324(19) 0.032(2) 0.0008(15) -0.0074(17) -0.0078(17) C49 0.061(3) 0.030(2) 0.041(2) 0.0068(17) -0.017(2) -0.0103(19) C50 0.048(3) 0.033(2) 0.044(2) -0.0004(17) -0.023(2) 0.0054(18) C51 0.034(2) 0.039(2) 0.040(2) -0.0067(17) -0.0135(18) -0.0009(17) C52 0.038(2) 0.0305(18) 0.0259(18) -0.0020(14) -0.0073(16) -0.0027(16) C53 0.0222(16) 0.0225(15) 0.0261(18) -0.0004(13) -0.0046(13) -0.0006(13) C54 0.0268(18) 0.0304(18) 0.0292(19) -0.0041(14) -0.0067(15) -0.0058(14) C55 0.0290(19) 0.044(2) 0.029(2) -0.0038(16) -0.0071(15) -0.0035(16) C56 0.041(2) 0.053(3) 0.039(2) -0.0142(19) -0.0178(19) -0.002(2) C57 0.044(3) 0.050(3) 0.056(3) -0.010(2) -0.022(2) -0.012(2) C58 0.045(3) 0.050(3) 0.054(3) 0.004(2) -0.017(2) -0.023(2) C59 0.039(2) 0.043(2) 0.035(2) -0.0005(17) -0.0087(17) -0.0166(18) C60 0.0250(17) 0.0239(16) 0.0225(17) -0.0028(13) -0.0039(13) -0.0060(13) C61 0.0327(19) 0.0226(16) 0.0218(17) -0.0039(13) -0.0043(14) -0.0030(14) C62 0.037(2) 0.0278(18) 0.031(2) -0.0029(14) -0.0022(16) -0.0061(16) C63 0.052(3) 0.0284(19) 0.036(2) 0.0033(16) -0.0045(19) -0.0117(18) C64 0.052(3) 0.0246(18) 0.045(2) 0.0022(16) -0.017(2) 0.0001(17) C65 0.035(2) 0.033(2) 0.042(2) -0.0063(17) -0.0076(18) 0.0008(17) C66 0.033(2) 0.0300(18) 0.0297(19) -0.0013(14) -0.0061(15) -0.0058(15) C67 0.0262(18) 0.0278(17) 0.032(2) -0.0010(14) -0.0021(15) -0.0052(14) C68 0.0274(19) 0.0272(18) 0.040(2) -0.0054(15) -0.0027(16) -0.0056(15) C69 0.036(2) 0.0300(19) 0.039(2) -0.0045(16) -0.0038(17) -0.0053(16) C70 0.042(2) 0.039(2) 0.052(3) -0.013(2) 0.004(2) -0.0055(19) C71 0.042(3) 0.031(2) 0.071(3) -0.016(2) -0.002(2) 0.0017(18) C72 0.047(3) 0.027(2) 0.071(3) 0.000(2) -0.016(2) -0.0027(18) C73 0.040(2) 0.031(2) 0.048(3) 0.0030(17) -0.0098(19) -0.0078(17) C74 0.0271(18) 0.0283(17) 0.0238(17) 0.0067(13) -0.0075(14) -0.0075(14) C75 0.034(2) 0.0324(18) 0.0245(18) 0.0014(14) -0.0067(15) -0.0099(15) C76 0.036(2) 0.039(2) 0.029(2) -0.0015(16) -0.0052(16) -0.0105(17) C77 0.057(3) 0.058(3) 0.029(2) -0.0105(19) -0.0020(19) -0.021(2) C78 0.066(3) 0.065(3) 0.044(3) -0.019(2) -0.021(2) -0.021(3) C79 0.042(3) 0.070(3) 0.060(3) -0.021(3) -0.020(2) -0.015(2) C80 0.035(2) 0.052(3) 0.045(3) -0.012(2) -0.0076(19) -0.0121(19) Ru3 0.02265(13) 0.02043(12) 0.03146(14) -0.00157(10) -0.00488(10) -0.00312(10) Ru4 0.02207(13) 0.02092(12) 0.02893(14) 0.00056(9) -0.00381(10) -0.00354(9) P5 0.0248(4) 0.0230(4) 0.0424(5) -0.0020(4) -0.0054(4) -0.0055(3) P6 0.0314(5) 0.0248(4) 0.0362(5) -0.0016(4) -0.0128(4) -0.0033(4) P7 0.0281(5) 0.0259(4) 0.0270(4) 0.0013(3) -0.0034(4) -0.0064(3) P8 0.0236(4) 0.0254(4) 0.0313(5) -0.0007(3) -0.0035(4) -0.0044(3) O10 0.0289(14) 0.0279(12) 0.0339(14) -0.0074(10) -0.0055(11) -0.0026(10) O11 0.0301(14) 0.0356(14) 0.0332(15) -0.0092(11) -0.0067(11) 0.0002(11) O12 0.0295(13) 0.0205(11) 0.0403(15) 0.0024(10) -0.0075(11) -0.0038(10) O13 0.0318(16) 0.0356(15) 0.077(2) 0.0209(15) -0.0226(15) -0.0114(12) O14 0.0306(14) 0.0273(12) 0.0374(15) 0.0048(10) -0.0099(11) -0.0102(11) O15 0.0285(13) 0.0230(11) 0.0320(14) 0.0022(10) -0.0072(11) -0.0050(10) O16 0.0289(13) 0.0272(12) 0.0296(14) -0.0039(10) -0.0056(10) -0.0027(10) O17 0.0392(17) 0.0482(17) 0.0352(16) -0.0044(13) -0.0070(13) 0.0083(14) O18 0.0224(12) 0.0255(12) 0.0324(14) 0.0028(10) -0.0065(10) -0.0022(10) C101 0.049(3) 0.031(2) 0.060(3) 0.0034(18) -0.028(2) -0.0141(18) C102 0.034(2) 0.0284(19) 0.066(3) 0.0016(18) -0.019(2) -0.0067(16) C103 0.043(2) 0.0236(17) 0.042(2) 0.0009(15) -0.0063(18) -0.0072(16) C104 0.045(3) 0.032(2) 0.071(3) -0.005(2) -0.017(2) -0.0051(19) C105 0.052(3) 0.034(2) 0.100(5) -0.007(3) -0.015(3) 0.003(2) C106 0.098(5) 0.030(2) 0.101(5) -0.017(3) -0.036(4) -0.002(3) C107 0.093(5) 0.043(3) 0.163(8) -0.028(4) -0.072(5) -0.006(3) C108 0.059(3) 0.038(3) 0.117(5) -0.015(3) -0.045(4) -0.004(2) C109 0.0424(19) 0.044(2) 0.048(2) -0.0089(16) 0.0021(15) -0.0152(16) C110 0.036(3) 0.040(3) 0.045(3) 0.003(2) 0.002(2) -0.007(2) C111 0.056(3) 0.049(3) 0.051(3) 0.009(2) -0.003(3) -0.013(3) C112 0.0424(19) 0.044(2) 0.048(2) -0.0089(16) 0.0021(15) -0.0152(16) C113 0.047(3) 0.073(4) 0.060(4) -0.022(3) 0.012(3) -0.007(3) C114 0.041(3) 0.048(3) 0.051(3) -0.010(2) -0.004(2) -0.003(2) C209 0.0424(19) 0.044(2) 0.048(2) -0.0089(16) 0.0021(15) -0.0152(16) C210 0.062(14) 0.063(14) 0.062(14) 0.000(9) -0.014(9) -0.022(9) C211 0.059(14) 0.062(14) 0.057(14) 0.001(9) -0.006(9) -0.021(9) C212 0.0424(19) 0.044(2) 0.048(2) -0.0089(16) 0.0021(15) -0.0152(16) C213 0.064(14) 0.065(14) 0.058(14) 0.011(9) -0.011(9) -0.009(9) C214 0.042(12) 0.046(12) 0.049(12) 0.008(9) -0.004(8) -0.008(9) C115 0.0247(18) 0.0252(17) 0.040(2) 0.0009(15) -0.0064(15) -0.0020(14) C116 0.041(2) 0.035(2) 0.060(3) 0.0057(19) -0.024(2) -0.0087(18) C117 0.039(2) 0.039(2) 0.073(3) 0.010(2) -0.020(2) -0.0043(19) C118 0.040(2) 0.028(2) 0.062(3) 0.0042(19) -0.008(2) 0.0023(17) C119 0.056(3) 0.029(2) 0.050(3) -0.0020(18) -0.016(2) -0.0050(19) C120 0.044(2) 0.031(2) 0.041(2) 0.0023(16) -0.0161(19) -0.0062(17) C121 0.050(3) 0.033(2) 0.035(2) -0.0044(16) -0.0132(19) 0.0027(18) C122 0.067(4) 0.068(3) 0.048(3) -0.013(3) -0.022(3) -0.004(3) C123 0.101(5) 0.092(5) 0.036(3) -0.018(3) -0.022(3) -0.001(4) C124 0.087(5) 0.073(4) 0.034(3) -0.009(2) 0.002(3) 0.006(3) C125 0.057(3) 0.055(3) 0.047(3) 0.002(2) 0.002(2) 0.000(2) C126 0.050(3) 0.037(2) 0.033(2) 0.0004(17) -0.0079(19) -0.0017(19) C127 0.0263(19) 0.039(2) 0.037(2) -0.0004(16) -0.0070(16) -0.0101(16) C128 0.0300(19) 0.0345(19) 0.035(2) -0.0014(16) -0.0048(16) -0.0101(16) C129 0.031(2) 0.0313(19) 0.033(2) -0.0029(15) 0.0007(15) -0.0073(15) C130 0.039(2) 0.036(2) 0.040(2) -0.0066(17) -0.0042(18) -0.0027(17) C131 0.047(3) 0.038(2) 0.055(3) -0.004(2) -0.009(2) 0.000(2) C132 0.050(3) 0.035(2) 0.055(3) -0.016(2) 0.004(2) -0.006(2) C133 0.061(3) 0.050(3) 0.035(2) -0.0118(19) 0.000(2) -0.014(2) C134 0.049(3) 0.039(2) 0.032(2) -0.0023(17) -0.0055(18) -0.0094(19) C135 0.044(2) 0.0299(19) 0.033(2) 0.0032(15) -0.0052(17) -0.0107(17) C136 0.055(3) 0.040(2) 0.039(2) 0.0093(18) -0.011(2) -0.007(2) C137 0.077(4) 0.043(3) 0.053(3) 0.015(2) -0.016(3) -0.005(3) C138 0.092(5) 0.049(3) 0.051(3) 0.019(2) -0.007(3) -0.029(3) C139 0.064(3) 0.061(3) 0.055(3) 0.013(3) -0.003(3) -0.030(3) C140 0.048(3) 0.051(3) 0.039(2) 0.0088(19) -0.007(2) -0.021(2) C141 0.0256(19) 0.0319(19) 0.038(2) -0.0053(16) -0.0090(16) 0.0020(15) C142 0.035(2) 0.036(2) 0.046(2) -0.0070(18) -0.0031(18) -0.0060(17) C143 0.037(2) 0.053(3) 0.046(3) -0.009(2) 0.001(2) 0.001(2) C144 0.043(3) 0.041(2) 0.077(4) -0.022(2) -0.012(2) 0.007(2) C145 0.041(3) 0.032(2) 0.118(5) -0.016(3) -0.004(3) -0.003(2) C146 0.033(2) 0.031(2) 0.084(4) -0.002(2) -0.001(2) -0.0031(18) C147 0.0235(17) 0.0256(17) 0.035(2) -0.0022(14) -0.0014(15) -0.0021(14) C148 0.030(2) 0.0332(19) 0.039(2) -0.0028(16) -0.0036(16) -0.0067(16) C149 0.044(2) 0.043(2) 0.036(2) 0.0020(18) -0.0006(18) -0.0081(19) C150 0.044(3) 0.040(2) 0.044(3) 0.0041(19) 0.005(2) -0.0116(19) C151 0.036(2) 0.042(2) 0.053(3) -0.0038(19) 0.0006(19) -0.0133(18) C152 0.0264(19) 0.037(2) 0.041(2) 0.0007(17) -0.0048(16) -0.0077(16) C153 0.0313(19) 0.0256(17) 0.0315(19) -0.0042(14) -0.0061(15) -0.0059(15) C154 0.038(2) 0.0282(18) 0.032(2) -0.0050(15) -0.0034(16) -0.0058(16) C155 0.040(2) 0.042(2) 0.050(3) -0.017(2) -0.001(2) -0.0062(19) C156 0.046(3) 0.052(3) 0.056(3) -0.019(2) 0.009(2) -0.005(2) C157 0.076(4) 0.040(2) 0.038(3) -0.0158(19) 0.009(2) -0.011(2) C158 0.079(4) 0.041(2) 0.036(2) -0.0071(19) -0.013(2) -0.013(2) C159 0.050(3) 0.034(2) 0.037(2) -0.0073(17) -0.0092(19) -0.0049(18) C160 0.034(2) 0.0263(18) 0.038(2) 0.0014(15) -0.0090(16) -0.0070(15) C161 0.039(2) 0.0239(17) 0.0314(19) 0.0002(14) -0.0101(16) -0.0059(15) C162 0.042(2) 0.0310(19) 0.047(2) 0.0075(17) -0.0201(19) -0.0090(17) C163 0.048(3) 0.038(2) 0.050(3) 0.0085(19) -0.022(2) -0.0048(19) C164 0.065(3) 0.031(2) 0.044(3) 0.0123(18) -0.023(2) -0.009(2) C165 0.058(3) 0.035(2) 0.048(3) 0.0087(18) -0.012(2) -0.020(2) C166 0.039(2) 0.038(2) 0.038(2) 0.0054(17) -0.0106(17) -0.0112(17) C167 0.0265(18) 0.0238(16) 0.0267(18) -0.0042(13) -0.0011(14) -0.0022(14) C168 0.0275(18) 0.0215(16) 0.0285(18) -0.0028(13) -0.0008(14) -0.0031(13) C169 0.037(2) 0.0282(18) 0.034(2) -0.0004(15) -0.0076(16) -0.0071(16) C170 0.041(2) 0.0308(19) 0.039(2) 0.0065(16) -0.0080(18) -0.0058(17) C171 0.038(2) 0.0285(18) 0.043(2) 0.0033(16) 0.0002(18) -0.0126(16) C172 0.037(2) 0.0301(19) 0.041(2) -0.0051(16) -0.0045(17) -0.0112(16) C173 0.0320(19) 0.0281(17) 0.033(2) -0.0021(14) -0.0077(15) -0.0060(15) C174 0.0241(18) 0.0281(18) 0.038(2) -0.0003(15) -0.0009(15) -0.0036(15) C175 0.0244(18) 0.0284(18) 0.037(2) -0.0027(15) -0.0013(15) -0.0073(14) C176 0.033(2) 0.0323(19) 0.039(2) -0.0056(16) -0.0044(17) -0.0075(16) C177 0.032(2) 0.034(2) 0.049(3) -0.0071(18) -0.0059(18) -0.0042(16) C178 0.034(2) 0.035(2) 0.048(3) -0.0127(18) 0.0048(18) -0.0080(17) C179 0.044(2) 0.044(2) 0.035(2) -0.0104(18) -0.0018(18) -0.0105(19) C180 0.035(2) 0.039(2) 0.038(2) -0.0024(17) -0.0064(17) -0.0069(17) O80 0.096(5) 0.134(6) 0.077(4) 0.005(4) -0.019(4) -0.042(4) C81 0.058(5) 0.071(5) 0.062(5) 0.006(4) -0.024(4) -0.022(5) C82 0.122(11) 0.070(7) 0.206(16) -0.015(10) -0.058(12) 0.003(7) C83 0.056(5) 0.071(6) 0.131(10) 0.030(6) -0.027(6) -0.010(4) O80A 0.096(5) 0.134(6) 0.077(4) 0.005(4) -0.019(4) -0.042(4) C81A 0.097(19) 0.105(19) 0.111(19) -0.007(10) -0.026(10) -0.029(11) C82A 0.091(17) 0.067(13) 0.082(15) 0.014(12) -0.030(13) -0.015(12) C83A 0.11(2) 0.11(2) 0.11(2) 0.014(17) -0.019(17) -0.024(16) O81 0.198(9) 0.151(7) 0.175(8) 0.001(6) -0.044(7) -0.041(7) C84 0.139(8) 0.206(9) 0.106(7) 0.018(7) -0.002(6) -0.027(7) C85 0.117(7) 0.083(5) 0.115(7) 0.022(5) -0.020(5) -0.035(5) C86 0.119(12) 0.158(13) 0.128(12) 0.076(11) -0.002(9) -0.001(10) C86A 0.119(14) 0.187(18) 0.078(12) 0.000(11) -0.041(10) -0.084(13) O91 0.116(9) 0.095(8) 0.134(10) -0.015(7) -0.027(8) -0.028(7) C91 0.094(9) 0.032(5) 0.107(10) 0.014(6) -0.048(8) -0.016(6) C92 0.118(10) 0.107(9) 0.120(10) 0.022(8) -0.033(8) -0.024(8) C93 0.062(7) 0.053(6) 0.105(10) -0.006(6) -0.016(7) -0.021(5) 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 O1 Ru1 O7 176.74(10) . . ? O1 Ru1 O3 88.80(10) . . ? O7 Ru1 O3 88.76(10) . . ? O1 Ru1 O9 91.18(9) . . ? O7 Ru1 O9 90.96(9) . . ? O3 Ru1 O9 89.38(9) . . ? O1 Ru1 P2 89.75(7) . . ? O7 Ru1 P2 88.09(7) . . ? O3 Ru1 P2 90.19(7) . . ? O9 Ru1 P2 178.96(7) . . ? O1 Ru1 P1 93.81(7) . . ? O7 Ru1 P1 88.44(7) . . ? O3 Ru1 P1 174.55(7) . . ? O9 Ru1 P1 95.35(7) . . ? P2 Ru1 P1 85.04(3) . . ? O4 Ru2 O5 176.68(10) . . ? O4 Ru2 O2 89.26(10) . . ? O5 Ru2 O2 88.27(10) . . ? O4 Ru2 O9 91.40(9) . . ? O5 Ru2 O9 90.65(9) . . ? O2 Ru2 O9 86.24(9) . . ? O4 Ru2 P3 96.62(7) . . ? O5 Ru2 P3 85.68(7) . . ? O2 Ru2 P3 172.67(7) . . ? O9 Ru2 P3 97.94(7) . . ? O4 Ru2 P4 87.82(7) . . ? O5 Ru2 P4 90.04(7) . . ? O2 Ru2 P4 91.66(7) . . ? O9 Ru2 P4 177.77(7) . . ? P3 Ru2 P4 84.23(3) . . ? C9 P1 C3 101.48(17) . . ? C9 P1 C2 105.34(18) . . ? C3 P1 C2 102.07(17) . . ? C9 P1 Ru1 115.68(12) . . ? C3 P1 Ru1 123.17(13) . . ? C2 P1 Ru1 107.14(12) . . ? C21 P2 C15 101.54(17) . . ? C21 P2 C1 103.51(18) . . ? C15 P2 C1 104.40(17) . . ? C21 P2 Ru1 120.87(13) . . ? C15 P2 Ru1 116.10(12) . . ? C1 P2 Ru1 108.63(12) . . ? C35 P3 C29 103.17(18) . . ? C35 P3 C28 105.27(17) . . ? C29 P3 C28 103.46(17) . . ? C35 P3 Ru2 114.93(12) . . ? C29 P3 Ru2 121.64(13) . . ? C28 P3 Ru2 106.77(13) . . ? C47 P4 C41 103.11(16) . . ? C47 P4 C27 104.99(18) . . ? C41 P4 C27 103.34(17) . . ? C47 P4 Ru2 116.21(12) . . ? C41 P4 Ru2 117.60(12) . . ? C27 P4 Ru2 110.12(13) . . ? C53 O1 Ru1 130.5(2) . . ? C53 O2 Ru2 140.5(2) . . ? C60 O3 Ru1 138.7(2) . . ? C60 O4 Ru2 131.0(2) . . ? C67 O5 Ru2 126.6(2) . . ? C74 O7 Ru1 125.7(2) . . ? Ru1 O9 Ru2 119.64(11) . . ? C2 C1 P2 106.4(2) . . ? C2 C1 H1A 110.4 . . ? P2 C1 H1A 110.4 . . ? C2 C1 H1B 110.4 . . ? P2 C1 H1B 110.4 . . ? H1A C1 H1B 108.6 . . ? C1 C2 P1 105.6(2) . . ? C1 C2 H2A 110.6 . . ? P1 C2 H2A 110.6 . . ? C1 C2 H2B 110.6 . . ? P1 C2 H2B 110.6 . . ? H2A C2 H2B 108.7 . . ? C4 C3 C8 118.0(4) . . ? C4 C3 P1 121.6(3) . . ? C8 C3 P1 120.4(3) . . ? C3 C4 C5 120.9(4) . . ? C3 C4 H4 119.5 . . ? C5 C4 H4 119.5 . . ? C6 C5 C4 120.5(5) . . ? C6 C5 H5 119.8 . . ? C4 C5 H5 119.8 . . ? C5 C6 C7 119.7(4) . . ? C5 C6 H6 120.1 . . ? C7 C6 H6 120.1 . . ? C6 C7 C8 119.4(5) . . ? C6 C7 H7 120.3 . . ? C8 C7 H7 120.3 . . ? C3 C8 C7 121.4(5) . . ? C3 C8 H8 119.3 . . ? C7 C8 H8 119.3 . . ? C10 C9 C14 118.6(4) . . ? C10 C9 P1 119.9(3) . . ? C14 C9 P1 121.2(3) . . ? C11 C10 C9 120.3(4) . . ? C11 C10 H10 119.8 . . ? C9 C10 H10 119.8 . . ? C10 C11 C12 120.3(5) . . ? C10 C11 H11 119.9 . . ? C12 C11 H11 119.9 . . ? C13 C12 C11 120.0(4) . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C13 C14 120.5(5) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C13 C14 C9 120.2(4) . . ? C13 C14 H14 119.9 . . ? C9 C14 H14 119.9 . . ? C16 C15 C20 118.8(4) . . ? C16 C15 P2 123.1(3) . . ? C20 C15 P2 118.1(3) . . ? C15 C16 C17 120.4(4) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C18 C17 C16 120.3(4) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C17 C18 C19 120.0(4) . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C18 C19 C20 120.3(4) . . ? C18 C19 H19 119.8 . . ? C20 C19 H19 119.8 . . ? C15 C20 C19 120.0(4) . . ? C15 C20 H20 120.0 . . ? C19 C20 H20 120.0 . . ? C26 C21 C22 118.2(4) . . ? C26 C21 P2 121.1(3) . . ? C22 C21 P2 120.7(3) . . ? C23 C22 C21 121.1(5) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C22 C23 C24 120.0(5) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C25 C24 C23 120.2(5) . . ? C25 C24 H24 119.9 . . ? C23 C24 H24 119.9 . . ? C24 C25 C26 120.1(5) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C25 C26 C21 120.4(4) . . ? C25 C26 H26 119.8 . . ? C21 C26 H26 119.8 . . ? C28 C27 P4 106.1(2) . . ? C28 C27 H27A 110.5 . . ? P4 C27 H27A 110.5 . . ? C28 C27 H27B 110.5 . . ? P4 C27 H27B 110.5 . . ? H27A C27 H27B 108.7 . . ? C27 C28 P3 105.9(2) . . ? C27 C28 H28A 110.5 . . ? P3 C28 H28A 110.5 . . ? C27 C28 H28B 110.5 . . ? P3 C28 H28B 110.5 . . ? H28A C28 H28B 108.7 . . ? C30 C29 C34 118.5(4) . . ? C30 C29 P3 122.3(3) . . ? C34 C29 P3 119.2(3) . . ? C29 C30 C31 121.2(4) . . ? C29 C30 H30 119.4 . . ? C31 C30 H30 119.4 . . ? C32 C31 C30 119.8(4) . . ? C32 C31 H31 120.1 . . ? C30 C31 H31 120.1 . . ? C33 C32 C31 119.5(4) . . ? C33 C32 H32 120.2 . . ? C31 C32 H32 120.2 . . ? C32 C33 C34 120.9(4) . . ? C32 C33 H33 119.6 . . ? C34 C33 H33 119.6 . . ? C33 C34 C29 120.1(4) . . ? C33 C34 H34 119.9 . . ? C29 C34 H34 119.9 . . ? C40 C35 C36 118.2(4) . . ? C40 C35 P3 120.2(3) . . ? C36 C35 P3 121.1(3) . . ? C37 C36 C35 120.7(4) . . ? C37 C36 H36 119.6 . . ? C35 C36 H36 119.6 . . ? C36 C37 C38 120.6(4) . . ? C36 C37 H37 119.7 . . ? C38 C37 H37 119.7 . . ? C37 C38 C39 119.4(4) . . ? C37 C38 H38 120.3 . . ? C39 C38 H38 120.3 . . ? C40 C39 C38 120.1(5) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C39 C40 C35 121.0(4) . . ? C39 C40 H40 119.5 . . ? C35 C40 H40 119.5 . . ? C46 C41 C42 118.6(3) . . ? C46 C41 P4 122.0(3) . . ? C42 C41 P4 119.4(3) . . ? C43 C42 C41 120.0(4) . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C44 C43 C42 120.6(4) . . ? C44 C43 H43 119.7 . . ? C42 C43 H43 119.7 . . ? C45 C44 C43 120.1(4) . . ? C45 C44 H44 119.9 . . ? C43 C44 H44 119.9 . . ? C44 C45 C46 119.7(4) . . ? C44 C45 H45 120.1 . . ? C46 C45 H45 120.1 . . ? C41 C46 C45 121.1(4) . . ? C41 C46 H46 119.5 . . ? C45 C46 H46 119.5 . . ? C52 C47 C48 119.2(4) . . ? C52 C47 P4 117.6(3) . . ? C48 C47 P4 123.2(3) . . ? C47 C48 C49 119.6(4) . . ? C47 C48 H48 120.2 . . ? C49 C48 H48 120.2 . . ? C50 C49 C48 120.6(4) . . ? C50 C49 H49 119.7 . . ? C48 C49 H49 119.7 . . ? C49 C50 C51 119.7(4) . . ? C49 C50 H50 120.1 . . ? C51 C50 H50 120.1 . . ? C50 C51 C52 120.4(4) . . ? C50 C51 H51 119.8 . . ? C52 C51 H51 119.8 . . ? C51 C52 C47 120.4(4) . . ? C51 C52 H52 119.8 . . ? C47 C52 H52 119.8 . . ? O2 C53 O1 128.4(3) . . ? O2 C53 C54 117.8(3) . . ? O1 C53 C54 113.8(3) . . ? C59 C54 C55 119.2(4) . . ? C59 C54 C53 120.0(3) . . ? C55 C54 C53 120.8(3) . . ? C56 C55 C54 119.7(4) . . ? C56 C55 H55 120.1 . . ? C54 C55 H55 120.1 . . ? C57 C56 C55 120.7(4) . . ? C57 C56 H56 119.7 . . ? C55 C56 H56 119.7 . . ? C56 C57 C58 120.0(4) . . ? C56 C57 H57 120.0 . . ? C58 C57 H57 120.0 . . ? C57 C58 C59 120.0(4) . . ? C57 C58 H58 120.0 . . ? C59 C58 H58 120.0 . . ? C58 C59 C54 120.3(4) . . ? C58 C59 H59 119.8 . . ? C54 C59 H59 119.8 . . ? O3 C60 O4 128.7(3) . . ? O3 C60 C61 117.0(3) . . ? O4 C60 C61 114.2(3) . . ? C66 C61 C62 119.5(3) . . ? C66 C61 C60 120.5(3) . . ? C62 C61 C60 120.0(3) . . ? C63 C62 C61 120.1(4) . . ? C63 C62 H62 120.0 . . ? C61 C62 H62 120.0 . . ? C62 C63 C64 120.6(4) . . ? C62 C63 H63 119.7 . . ? C64 C63 H63 119.7 . . ? C65 C64 C63 119.3(4) . . ? C65 C64 H64 120.3 . . ? C63 C64 H64 120.3 . . ? C64 C65 C66 120.2(4) . . ? C64 C65 H65 119.9 . . ? C66 C65 H65 119.9 . . ? C61 C66 C65 120.2(4) . . ? C61 C66 H66 119.9 . . ? C65 C66 H66 119.9 . . ? O6 C67 O5 126.1(3) . . ? O6 C67 C68 118.4(3) . . ? O5 C67 C68 115.4(3) . . ? C69 C68 C73 119.6(4) . . ? C69 C68 C67 120.8(4) . . ? C73 C68 C67 119.6(4) . . ? C68 C69 C70 119.9(4) . . ? C68 C69 H69 120.1 . . ? C70 C69 H69 120.1 . . ? C71 C70 C69 120.4(5) . . ? C71 C70 H70 119.8 . . ? C69 C70 H70 119.8 . . ? C72 C71 C70 119.8(4) . . ? C72 C71 H71 120.1 . . ? C70 C71 H71 120.1 . . ? C71 C72 C73 120.3(4) . . ? C71 C72 H72 119.8 . . ? C73 C72 H72 119.8 . . ? C72 C73 C68 120.0(4) . . ? C72 C73 H73 120.0 . . ? C68 C73 H73 120.0 . . ? O8 C74 O7 126.1(4) . . ? O8 C74 C75 117.9(3) . . ? O7 C74 C75 116.0(3) . . ? C80 C75 C76 119.7(4) . . ? C80 C75 C74 119.8(4) . . ? C76 C75 C74 120.6(4) . . ? C77 C76 C75 119.4(4) . . ? C77 C76 H76 120.3 . . ? C75 C76 H76 120.3 . . ? C78 C77 C76 120.7(4) . . ? C78 C77 H77 119.6 . . ? C76 C77 H77 119.6 . . ? C77 C78 C79 120.0(4) . . ? C77 C78 H78 120.0 . . ? C79 C78 H78 120.0 . . ? C78 C79 C80 119.7(5) . . ? C78 C79 H79 120.2 . . ? C80 C79 H79 120.2 . . ? C75 C80 C79 120.6(4) . . ? C75 C80 H80 119.7 . . ? C79 C80 H80 119.7 . . ? O10 Ru3 O16 176.97(10) . . ? O10 Ru3 O14 90.36(10) . . ? O16 Ru3 O14 86.99(10) . . ? O10 Ru3 O18 91.55(10) . . ? O16 Ru3 O18 89.70(10) . . ? O14 Ru3 O18 85.51(10) . . ? O10 Ru3 P5 94.31(8) . . ? O16 Ru3 P5 88.20(8) . . ? O14 Ru3 P5 173.00(7) . . ? O18 Ru3 P5 99.55(7) . . ? O10 Ru3 P6 86.47(8) . . ? O16 Ru3 P6 92.12(8) . . ? O14 Ru3 P6 91.13(8) . . ? O18 Ru3 P6 176.08(7) . . ? P5 Ru3 P6 83.97(4) . . ? O15 Ru4 O12 178.02(11) . . ? O15 Ru4 O11 90.78(11) . . ? O12 Ru4 O11 87.56(11) . . ? O15 Ru4 O18 89.68(10) . . ? O12 Ru4 O18 91.27(10) . . ? O11 Ru4 O18 85.81(10) . . ? O15 Ru4 P8 89.44(8) . . ? O12 Ru4 P8 89.45(8) . . ? O11 Ru4 P8 88.48(8) . . ? O18 Ru4 P8 174.21(7) . . ? O15 Ru4 P7 93.25(8) . . ? O12 Ru4 P7 88.26(8) . . ? O11 Ru4 P7 171.71(8) . . ? O18 Ru4 P7 101.44(7) . . ? P8 Ru4 P7 84.32(4) . . ? C109 P5 C103 102.88(18) . . ? C109 P5 C102 102.8(2) . . ? C103 P5 C102 102.9(2) . . ? C103 P5 C209 99.5(9) . . ? C102 P5 C209 107.8(9) . . ? C109 P5 Ru3 119.33(14) . . ? C103 P5 Ru3 119.36(14) . . ? C102 P5 Ru3 107.31(14) . . ? C209 P5 Ru3 118.6(8) . . ? C121 P6 C101 104.3(2) . . ? C121 P6 C115 101.09(19) . . ? C101 P6 C115 103.13(19) . . ? C121 P6 Ru3 117.72(15) . . ? C101 P6 Ru3 109.81(15) . . ? C115 P6 Ru3 118.89(14) . . ? C135 P7 C129 101.81(18) . . ? C135 P7 C128 104.7(2) . . ? C129 P7 C128 99.34(18) . . ? C135 P7 Ru4 113.56(14) . . ? C129 P7 Ru4 124.95(14) . . ? C128 P7 Ru4 110.02(13) . . ? C147 P8 C127 105.46(19) . . ? C147 P8 C141 100.52(18) . . ? C127 P8 C141 102.84(18) . . ? C147 P8 Ru4 114.73(13) . . ? C127 P8 Ru4 110.63(13) . . ? C141 P8 Ru4 120.94(14) . . ? C153 O10 Ru3 132.4(3) . . ? C153 O11 Ru4 141.8(3) . . ? C160 O12 Ru4 125.3(2) . . ? C167 O14 Ru3 140.4(2) . . ? C167 O15 Ru4 133.8(2) . . ? C174 O16 Ru3 126.3(2) . . ? Ru4 O18 Ru3 121.64(12) . . ? C102 C101 P6 105.8(3) . . ? C102 C101 H10A 110.6 . . ? P6 C101 H10A 110.6 . . ? C102 C101 H10B 110.6 . . ? P6 C101 H10B 110.6 . . ? H10A C101 H10B 108.7 . . ? C101 C102 P5 106.3(3) . . ? C101 C102 H10C 110.5 . . ? P5 C102 H10C 110.5 . . ? C101 C102 H10D 110.5 . . ? P5 C102 H10D 110.5 . . ? H10C C102 H10D 108.7 . . ? C104 C103 C108 118.3(4) . . ? C104 C103 P5 119.1(4) . . ? C108 C103 P5 122.5(4) . . ? C103 C104 C105 121.0(5) . . ? C103 C104 H104 119.5 . . ? C105 C104 H104 119.5 . . ? C106 C105 C104 120.8(5) . . ? C106 C105 H105 119.6 . . ? C104 C105 H105 119.6 . . ? C105 C106 C107 119.2(5) . . ? C105 C106 H106 120.4 . . ? C107 C106 H106 120.4 . . ? C106 C107 C108 120.7(6) . . ? C106 C107 H107 119.7 . . ? C108 C107 H107 119.7 . . ? C107 C108 C103 120.0(5) . . ? C107 C108 H108 120.0 . . ? C103 C108 H108 120.0 . . ? C110 C109 C114 120.0 . . ? C110 C109 P5 117.3(2) . . ? C114 C109 P5 122.62(19) . . ? C111 C110 C109 120.0 . . ? C111 C110 H110 120.0 . . ? C109 C110 H110 120.0 . . ? C110 C111 C112 120.0 . . ? C110 C111 H111 120.0 . . ? C112 C111 H111 120.0 . . ? C113 C112 C111 120.0 . . ? C113 C112 H112 120.0 . . ? C111 C112 H112 120.0 . . ? C114 C113 C112 120.0 . . ? C114 C113 H113 120.0 . . ? C112 C113 H113 120.0 . . ? C113 C114 C109 120.0 . . ? C113 C114 H114 120.0 . . ? C109 C114 H114 120.0 . . ? C210 C209 C214 120.0 . . ? C210 C209 P5 115.3(15) . . ? C214 C209 P5 124.5(15) . . ? C209 C210 C211 120.0 . . ? C209 C210 H210 120.0 . . ? C211 C210 H210 120.0 . . ? C212 C211 C210 120.0 . . ? C212 C211 H211 120.0 . . ? C210 C211 H211 120.0 . . ? C213 C212 C211 120.0 . . ? C213 C212 H212 120.0 . . ? C211 C212 H212 120.0 . . ? C214 C213 C212 120.0 . . ? C214 C213 H213 120.0 . . ? C212 C213 H213 120.0 . . ? C213 C214 C209 120.0 . . ? C213 C214 H214 120.0 . . ? C209 C214 H214 120.0 . . ? C120 C115 C116 118.4(4) . . ? C120 C115 P6 119.0(3) . . ? C116 C115 P6 122.6(3) . . ? C117 C116 C115 121.2(4) . . ? C117 C116 H116 119.4 . . ? C115 C116 H116 119.4 . . ? C118 C117 C116 119.4(5) . . ? C118 C117 H117 120.3 . . ? C116 C117 H117 120.3 . . ? C119 C118 C117 120.1(4) . . ? C119 C118 H118 119.9 . . ? C117 C118 H118 119.9 . . ? C118 C119 C120 120.3(4) . . ? C118 C119 H119 119.9 . . ? C120 C119 H119 119.9 . . ? C115 C120 C119 120.5(4) . . ? C115 C120 H120 119.7 . . ? C119 C120 H120 119.7 . . ? C126 C121 C122 118.8(5) . . ? C126 C121 P6 119.2(3) . . ? C122 C121 P6 121.9(4) . . ? C123 C122 C121 119.8(6) . . ? C123 C122 H122 120.1 . . ? C121 C122 H122 120.1 . . ? C124 C123 C122 120.9(6) . . ? C124 C123 H123 119.6 . . ? C122 C123 H123 119.6 . . ? C125 C124 C123 119.2(5) . . ? C125 C124 H124 120.4 . . ? C123 C124 H124 120.4 . . ? C124 C125 C126 120.8(6) . . ? C124 C125 H125 119.6 . . ? C126 C125 H125 119.6 . . ? C121 C126 C125 120.6(5) . . ? C121 C126 H126 119.7 . . ? C125 C126 H126 119.7 . . ? C128 C127 P8 106.9(3) . . ? C128 C127 H12A 110.3 . . ? P8 C127 H12A 110.3 . . ? C128 C127 H12B 110.3 . . ? P8 C127 H12B 110.3 . . ? H12A C127 H12B 108.6 . . ? C127 C128 P7 109.1(3) . . ? C127 C128 H12C 109.9 . . ? P7 C128 H12C 109.9 . . ? C127 C128 H12D 109.9 . . ? P7 C128 H12D 109.9 . . ? H12C C128 H12D 108.3 . . ? C130 C129 C134 119.3(4) . . ? C130 C129 P7 122.1(3) . . ? C134 C129 P7 118.5(3) . . ? C129 C130 C131 120.0(4) . . ? C129 C130 H130 120.0 . . ? C131 C130 H130 120.0 . . ? C132 C131 C130 120.5(5) . . ? C132 C131 H131 119.8 . . ? C130 C131 H131 119.8 . . ? C131 C132 C133 120.3(4) . . ? C131 C132 H132 119.8 . . ? C133 C132 H132 119.8 . . ? C132 C133 C134 119.8(5) . . ? C132 C133 H133 120.1 . . ? C134 C133 H133 120.1 . . ? C133 C134 C129 120.1(4) . . ? C133 C134 H134 120.0 . . ? C129 C134 H134 120.0 . . ? C140 C135 C136 119.3(4) . . ? C140 C135 P7 116.8(3) . . ? C136 C135 P7 123.7(3) . . ? C137 C136 C135 120.2(5) . . ? C137 C136 H136 119.9 . . ? C135 C136 H136 119.9 . . ? C138 C137 C136 119.4(5) . . ? C138 C137 H137 120.3 . . ? C136 C137 H137 120.3 . . ? C139 C138 C137 121.0(5) . . ? C139 C138 H138 119.5 . . ? C137 C138 H138 119.5 . . ? C138 C139 C140 120.3(5) . . ? C138 C139 H139 119.9 . . ? C140 C139 H139 119.9 . . ? C139 C140 C135 119.8(5) . . ? C139 C140 H140 120.1 . . ? C135 C140 H140 120.1 . . ? C146 C141 C142 118.9(4) . . ? C146 C141 P8 119.9(3) . . ? C142 C141 P8 121.2(3) . . ? C141 C142 C143 120.2(4) . . ? C141 C142 H142 119.9 . . ? C143 C142 H142 119.9 . . ? C144 C143 C142 120.7(5) . . ? C144 C143 H143 119.7 . . ? C142 C143 H143 119.7 . . ? C145 C144 C143 119.2(4) . . ? C145 C144 H144 120.4 . . ? C143 C144 H144 120.4 . . ? C144 C145 C146 120.7(5) . . ? C144 C145 H145 119.6 . . ? C146 C145 H145 119.6 . . ? C141 C146 C145 120.3(5) . . ? C141 C146 H146 119.8 . . ? C145 C146 H146 119.8 . . ? C152 C147 C148 118.9(4) . . ? C152 C147 P8 124.2(3) . . ? C148 C147 P8 116.9(3) . . ? C149 C148 C147 119.7(4) . . ? C149 C148 H148 120.1 . . ? C147 C148 H148 120.1 . . ? C150 C149 C148 120.4(5) . . ? C150 C149 H149 119.8 . . ? C148 C149 H149 119.8 . . ? C151 C150 C149 120.3(4) . . ? C151 C150 H150 119.9 . . ? C149 C150 H150 119.9 . . ? C150 C151 C152 119.9(4) . . ? C150 C151 H151 120.0 . . ? C152 C151 H151 120.0 . . ? C151 C152 C147 120.7(4) . . ? C151 C152 H152 119.6 . . ? C147 C152 H152 119.6 . . ? O10 C153 O11 129.0(4) . . ? O10 C153 C154 115.2(3) . . ? O11 C153 C154 115.8(3) . . ? C159 C154 C155 120.2(4) . . ? C159 C154 C153 119.8(4) . . ? C155 C154 C153 120.1(4) . . ? C154 C155 C156 119.7(5) . . ? C154 C155 H155 120.2 . . ? C156 C155 H155 120.2 . . ? C157 C156 C155 120.4(5) . . ? C157 C156 H156 119.8 . . ? C155 C156 H156 119.8 . . ? C156 C157 C158 119.4(4) . . ? C156 C157 H157 120.3 . . ? C158 C157 H157 120.3 . . ? C157 C158 C159 120.7(5) . . ? C157 C158 H158 119.7 . . ? C159 C158 H158 119.7 . . ? C154 C159 C158 119.7(5) . . ? C154 C159 H159 120.2 . . ? C158 C159 H159 120.2 . . ? O13 C160 O12 126.0(4) . . ? O13 C160 C161 117.6(4) . . ? O12 C160 C161 116.3(4) . . ? C166 C161 C162 119.8(4) . . ? C166 C161 C160 119.3(4) . . ? C162 C161 C160 120.9(4) . . ? C163 C162 C161 119.2(4) . . ? C163 C162 H162 120.4 . . ? C161 C162 H162 120.4 . . ? C164 C163 C162 121.2(4) . . ? C164 C163 H163 119.4 . . ? C162 C163 H163 119.4 . . ? C163 C164 C165 119.8(4) . . ? C163 C164 H164 120.1 . . ? C165 C164 H164 120.1 . . ? C164 C165 C166 119.7(4) . . ? C164 C165 H165 120.2 . . ? C166 C165 H165 120.2 . . ? C161 C166 C165 120.3(4) . . ? C161 C166 H166 119.9 . . ? C165 C166 H166 119.9 . . ? O14 C167 O15 128.8(3) . . ? O14 C167 C168 117.1(3) . . ? O15 C167 C168 114.1(3) . . ? C173 C168 C169 119.5(3) . . ? C173 C168 C167 120.0(3) . . ? C169 C168 C167 120.5(3) . . ? C170 C169 C168 120.0(4) . . ? C170 C169 H169 120.0 . . ? C168 C169 H169 120.0 . . ? C171 C170 C169 119.8(4) . . ? C171 C170 H170 120.1 . . ? C169 C170 H170 120.1 . . ? C172 C171 C170 120.2(4) . . ? C172 C171 H171 119.9 . . ? C170 C171 H171 119.9 . . ? C171 C172 C173 120.4(4) . . ? C171 C172 H172 119.8 . . ? C173 C172 H172 119.8 . . ? C172 C173 C168 120.1(4) . . ? C172 C173 H173 120.0 . . ? C168 C173 H173 120.0 . . ? O17 C174 O16 125.6(4) . . ? O17 C174 C175 117.9(4) . . ? O16 C174 C175 116.6(3) . . ? C176 C175 C180 119.7(4) . . ? C176 C175 C174 121.7(4) . . ? C180 C175 C174 118.6(4) . . ? C175 C176 C177 120.7(4) . . ? C175 C176 H176 119.6 . . ? C177 C176 H176 119.6 . . ? C178 C177 C176 119.5(4) . . ? C178 C177 H177 120.2 . . ? C176 C177 H177 120.2 . . ? C179 C178 C177 119.8(4) . . ? C179 C178 H178 120.1 . . ? C177 C178 H178 120.1 . . ? C178 C179 C180 120.8(4) . . ? C178 C179 H179 119.6 . . ? C180 C179 H179 119.6 . . ? C179 C180 C175 119.4(4) . . ? C179 C180 H180 120.3 . . ? C175 C180 H180 120.3 . . ? O80 C81 C83 119.5(11) . . ? O80 C81 C82 123.8(10) . . ? C83 C81 C82 116.3(12) . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C81 C83 H83A 109.5 . . ? C81 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C81 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? O80A C81A C82A 120(4) . . ? O80A C81A C83A 107(3) . . ? C82A C81A C83A 131(4) . . ? C81A C82A H82D 109.5 . . ? C81A C82A H82E 109.5 . . ? H82D C82A H82E 109.5 . . ? C81A C82A H82F 109.5 . . ? H82D C82A H82F 109.5 . . ? H82E C82A H82F 109.5 . . ? C81A C83A H83D 109.5 . . ? C81A C83A H83E 109.5 . . ? H83D C83A H83E 109.5 . . ? C81A C83A H83F 109.5 . . ? H83D C83A H83F 109.5 . . ? H83E C83A H83F 109.5 . . ? O81 C84 C86 94.8(12) . . ? O81 C84 C85 112.3(11) . . ? C86 C84 C85 128.0(13) . . ? O81 C84 C86A 121.8(14) . . ? C85 C84 C86A 111.2(15) . . ? C84 C85 H85A 109.5 . . ? C84 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C84 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C84 C86 H86A 109.5 . . ? C84 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C84 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C84 C86A H86D 109.5 . . ? C84 C86A H86E 109.5 . . ? H86D C86A H86E 109.5 . . ? C84 C86A H86F 109.5 . . ? H86D C86A H86F 109.5 . . ? H86E C86A H86F 109.5 . . ? C92 C91 H91A 109.5 . . ? C92 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C92 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? O91 C92 C93 111.0(14) . . ? O91 C92 C91 140.4(15) . . ? C93 C92 C91 108.0(14) . . ? C92 C93 H93A 109.5 . . ? C92 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C92 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C95 C94 H94A 109.5 . . ? C95 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C95 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C96 C95 C94 130.3(19) . . ? C96 C95 H95A 104.7 . . ? C94 C95 H95A 104.7 . . ? C96 C95 H95B 104.7 . . ? C94 C95 H95B 104.7 . . ? H95A C95 H95B 105.7 . . ? C95 C96 C97 105.5(19) . . ? C95 C96 H96A 110.6 . . ? C97 C96 H96A 110.6 . . ? C95 C96 H96B 110.6 . . ? C97 C96 H96B 110.6 . . ? H96A C96 H96B 108.8 . . ? C98 C97 C96 126(2) . . ? C98 C97 H97A 105.7 . . ? C96 C97 H97A 105.7 . . ? C98 C97 H97B 105.7 . . ? C96 C97 H97B 105.7 . . ? H97A C97 H97B 106.2 . . ? C97 C98 C99 148(2) . . ? C97 C98 H98A 99.7 . . ? C99 C98 H98A 99.7 . . ? C97 C98 H98B 99.7 . . ? C99 C98 H98B 99.7 . . ? H98A C98 H98B 104.1 . . ? C98 C99 H99A 109.5 . . ? C98 C99 H99B 109.5 . . ? H99A C99 H99B 109.5 . . ? C98 C99 H99C 109.5 . . ? H99A C99 H99C 109.5 . . ? H99B C99 H99C 109.5 . . ? 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 Ru1 O1 2.070(2) . ? Ru1 O7 2.106(2) . ? Ru1 O3 2.171(2) . ? Ru1 O9 2.181(2) . ? Ru1 P2 2.2351(9) . ? Ru1 P1 2.2466(9) . ? Ru2 O4 2.077(2) . ? Ru2 O5 2.102(2) . ? Ru2 O2 2.181(2) . ? Ru2 O9 2.181(2) . ? Ru2 P3 2.2293(9) . ? Ru2 P4 2.2387(9) . ? P1 C9 1.831(4) . ? P1 C3 1.839(4) . ? P1 C2 1.848(4) . ? P2 C21 1.833(4) . ? P2 C15 1.834(4) . ? P2 C1 1.844(4) . ? P3 C35 1.820(4) . ? P3 C29 1.829(4) . ? P3 C28 1.845(4) . ? P4 C47 1.835(4) . ? P4 C41 1.838(4) . ? P4 C27 1.844(4) . ? O1 C53 1.260(4) . ? O2 C53 1.241(4) . ? O3 C60 1.251(4) . ? O4 C60 1.260(4) . ? O5 C67 1.263(5) . ? O6 C67 1.250(5) . ? O7 C74 1.269(4) . ? O8 C74 1.251(5) . ? C1 C2 1.527(5) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.381(6) . ? C3 C8 1.387(6) . ? C4 C5 1.391(6) . ? C4 H4 0.9500 . ? C5 C6 1.370(8) . ? C5 H5 0.9500 . ? C6 C7 1.383(8) . ? C6 H6 0.9500 . ? C7 C8 1.393(6) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 C10 1.399(6) . ? C9 C14 1.401(6) . ? C10 C11 1.370(6) . ? C10 H10 0.9500 . ? C11 C12 1.387(8) . ? C11 H11 0.9500 . ? C12 C13 1.371(7) . ? C12 H12 0.9500 . ? C13 C14 1.376(6) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.389(5) . ? C15 C20 1.390(5) . ? C16 C17 1.396(6) . ? C16 H16 0.9500 . ? C17 C18 1.365(7) . ? C17 H17 0.9500 . ? C18 C19 1.377(6) . ? C18 H18 0.9500 . ? C19 C20 1.396(6) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C26 1.393(6) . ? C21 C22 1.395(6) . ? C22 C23 1.376(7) . ? C22 H22 0.9500 . ? C23 C24 1.379(8) . ? C23 H23 0.9500 . ? C24 C25 1.369(8) . ? C24 H24 0.9500 . ? C25 C26 1.393(6) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.523(6) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.379(5) . ? C29 C34 1.391(5) . ? C30 C31 1.392(6) . ? C30 H30 0.9500 . ? C31 C32 1.381(7) . ? C31 H31 0.9500 . ? C32 C33 1.370(6) . ? C32 H32 0.9500 . ? C33 C34 1.390(6) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C40 1.392(6) . ? C35 C36 1.400(5) . ? C36 C37 1.376(6) . ? C36 H36 0.9500 . ? C37 C38 1.385(8) . ? C37 H37 0.9500 . ? C38 C39 1.388(7) . ? C38 H38 0.9500 . ? C39 C40 1.383(6) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 C46 1.390(5) . ? C41 C42 1.398(5) . ? C42 C43 1.394(6) . ? C42 H42 0.9500 . ? C43 C44 1.379(6) . ? C43 H43 0.9500 . ? C44 C45 1.375(6) . ? C44 H44 0.9500 . ? C45 C46 1.394(6) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C52 1.391(6) . ? C47 C48 1.392(5) . ? C48 C49 1.397(6) . ? C48 H48 0.9500 . ? C49 C50 1.377(7) . ? C49 H49 0.9500 . ? C50 C51 1.380(6) . ? C50 H50 0.9500 . ? C51 C52 1.385(6) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C54 1.498(5) . ? C54 C59 1.387(6) . ? C54 C55 1.393(5) . ? C55 C56 1.385(6) . ? C55 H55 0.9500 . ? C56 C57 1.369(7) . ? C56 H56 0.9500 . ? C57 C58 1.379(7) . ? C57 H57 0.9500 . ? C58 C59 1.385(6) . ? C58 H58 0.9500 . ? C59 H59 0.9500 . ? C60 C61 1.519(5) . ? C61 C66 1.382(5) . ? C61 C62 1.391(5) . ? C62 C63 1.379(6) . ? C62 H62 0.9500 . ? C63 C64 1.390(6) . ? C63 H63 0.9500 . ? C64 C65 1.383(6) . ? C64 H64 0.9500 . ? C65 C66 1.391(6) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C68 1.508(5) . ? C68 C69 1.385(6) . ? C68 C73 1.394(6) . ? C69 C70 1.388(6) . ? C69 H69 0.9500 . ? C70 C71 1.385(7) . ? C70 H70 0.9500 . ? C71 C72 1.378(7) . ? C71 H71 0.9500 . ? C72 C73 1.388(6) . ? C72 H72 0.9500 . ? C73 H73 0.9500 . ? C74 C75 1.504(5) . ? C75 C80 1.376(6) . ? C75 C76 1.393(5) . ? C76 C77 1.391(6) . ? C76 H76 0.9500 . ? C77 C78 1.369(7) . ? C77 H77 0.9500 . ? C78 C79 1.385(7) . ? C78 H78 0.9500 . ? C79 C80 1.388(6) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? Ru3 O10 2.084(3) . ? Ru3 O16 2.119(2) . ? Ru3 O14 2.160(3) . ? Ru3 O18 2.197(3) . ? Ru3 P5 2.2424(10) . ? Ru3 P6 2.2547(10) . ? Ru4 O15 2.075(2) . ? Ru4 O12 2.103(2) . ? Ru4 O11 2.145(3) . ? Ru4 O18 2.188(2) . ? Ru4 P8 2.2360(10) . ? Ru4 P7 2.2457(10) . ? P5 C109 1.831(3) . ? P5 C103 1.841(4) . ? P5 C102 1.846(4) . ? P5 C209 1.943(19) . ? P6 C121 1.830(5) . ? P6 C101 1.846(4) . ? P6 C115 1.846(4) . ? P7 C135 1.833(4) . ? P7 C129 1.840(4) . ? P7 C128 1.854(4) . ? P8 C147 1.817(4) . ? P8 C127 1.836(4) . ? P8 C141 1.842(4) . ? O10 C153 1.250(5) . ? O11 C153 1.257(5) . ? O12 C160 1.260(5) . ? O13 C160 1.248(5) . ? O14 C167 1.247(5) . ? O15 C167 1.257(5) . ? O16 C174 1.263(5) . ? O17 C174 1.253(5) . ? C101 C102 1.519(7) . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C103 C104 1.366(6) . ? C103 C108 1.391(7) . ? C104 C105 1.394(7) . ? C104 H104 0.9500 . ? C105 C106 1.349(9) . ? C105 H105 0.9500 . ? C106 C107 1.376(9) . ? C106 H106 0.9500 . ? C107 C108 1.390(8) . ? C107 H107 0.9500 . ? C108 H108 0.9500 . ? C109 C110 1.3900 . ? C109 C114 1.3900 . ? C110 C111 1.3900 . ? C110 H110 0.9500 . ? C111 C112 1.3900 . ? C111 H111 0.9500 . ? C112 C113 1.3900 . ? C112 H112 0.9500 . ? C113 C114 1.3900 . ? C113 H113 0.9500 . ? C114 H114 0.9500 . ? C209 C210 1.3900 . ? C209 C214 1.3900 . ? C210 C211 1.3900 . ? C210 H210 0.9500 . ? C211 C212 1.3900 . ? C211 H211 0.9500 . ? C212 C213 1.3900 . ? C212 H212 0.9500 . ? C213 C214 1.3900 . ? C213 H213 0.9500 . ? C214 H214 0.9500 . ? C115 C120 1.386(6) . ? C115 C116 1.390(6) . ? C116 C117 1.384(6) . ? C116 H116 0.9500 . ? C117 C118 1.384(7) . ? C117 H117 0.9500 . ? C118 C119 1.372(7) . ? C118 H118 0.9500 . ? C119 C120 1.390(6) . ? C119 H119 0.9500 . ? C120 H120 0.9500 . ? C121 C126 1.379(7) . ? C121 C122 1.395(7) . ? C122 C123 1.391(9) . ? C122 H122 0.9500 . ? C123 C124 1.374(10) . ? C123 H123 0.9500 . ? C124 C125 1.371(9) . ? C124 H124 0.9500 . ? C125 C126 1.387(7) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? C127 C128 1.535(5) . ? C127 H12A 0.9900 . ? C127 H12B 0.9900 . ? C128 H12C 0.9900 . ? C128 H12D 0.9900 . ? C129 C130 1.376(6) . ? C129 C134 1.398(6) . ? C130 C131 1.396(6) . ? C130 H130 0.9500 . ? C131 C132 1.368(7) . ? C131 H131 0.9500 . ? C132 C133 1.375(8) . ? C132 H132 0.9500 . ? C133 C134 1.395(6) . ? C133 H133 0.9500 . ? C134 H134 0.9500 . ? C135 C140 1.388(6) . ? C135 C136 1.403(6) . ? C136 C137 1.388(7) . ? C136 H136 0.9500 . ? C137 C138 1.377(9) . ? C137 H137 0.9500 . ? C138 C139 1.373(9) . ? C138 H138 0.9500 . ? C139 C140 1.387(7) . ? C139 H139 0.9500 . ? C140 H140 0.9500 . ? C141 C146 1.385(6) . ? C141 C142 1.385(6) . ? C142 C143 1.391(6) . ? C142 H142 0.9500 . ? C143 C144 1.381(7) . ? C143 H143 0.9500 . ? C144 C145 1.369(8) . ? C144 H144 0.9500 . ? C145 C146 1.395(7) . ? C145 H145 0.9500 . ? C146 H146 0.9500 . ? C147 C152 1.392(6) . ? C147 C148 1.403(6) . ? C148 C149 1.388(6) . ? C148 H148 0.9500 . ? C149 C150 1.381(7) . ? C149 H149 0.9500 . ? C150 C151 1.379(7) . ? C150 H150 0.9500 . ? C151 C152 1.384(6) . ? C151 H151 0.9500 . ? C152 H152 0.9500 . ? C153 C154 1.520(5) . ? C154 C159 1.380(6) . ? C154 C155 1.382(6) . ? C155 C156 1.398(6) . ? C155 H155 0.9500 . ? C156 C157 1.375(8) . ? C156 H156 0.9500 . ? C157 C158 1.385(8) . ? C157 H157 0.9500 . ? C158 C159 1.387(6) . ? C158 H158 0.9500 . ? C159 H159 0.9500 . ? C160 C161 1.504(5) . ? C161 C166 1.382(6) . ? C161 C162 1.385(6) . ? C162 C163 1.383(6) . ? C162 H162 0.9500 . ? C163 C164 1.369(7) . ? C163 H163 0.9500 . ? C164 C165 1.382(7) . ? C164 H164 0.9500 . ? C165 C166 1.388(6) . ? C165 H165 0.9500 . ? C166 H166 0.9500 . ? C167 C168 1.509(5) . ? C168 C173 1.392(5) . ? C168 C169 1.392(6) . ? C169 C170 1.391(6) . ? C169 H169 0.9500 . ? C170 C171 1.388(6) . ? C170 H170 0.9500 . ? C171 C172 1.372(6) . ? C171 H171 0.9500 . ? C172 C173 1.386(5) . ? C172 H172 0.9500 . ? C173 H173 0.9500 . ? C174 C175 1.512(5) . ? C175 C176 1.373(6) . ? C175 C180 1.394(6) . ? C176 C177 1.395(6) . ? C176 H176 0.9500 . ? C177 C178 1.384(6) . ? C177 H177 0.9500 . ? C178 C179 1.378(7) . ? C178 H178 0.9500 . ? C179 C180 1.390(6) . ? C179 H179 0.9500 . ? C180 H180 0.9500 . ? O80 C81 1.216(13) . ? C81 C83 1.467(10) . ? C81 C82 1.471(12) . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? O80A C81A 1.29(5) . ? C81A C82A 1.457(16) . ? C81A C83A 1.465(16) . ? C82A H82D 0.9800 . ? C82A H82E 0.9800 . ? C82A H82F 0.9800 . ? C83A H83D 0.9800 . ? C83A H83E 0.9800 . ? C83A H83F 0.9800 . ? O81 C84 1.370(15) . ? C84 C86 1.414(12) . ? C84 C85 1.456(11) . ? C84 C86A 1.465(14) . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C86A H86D 0.9800 . ? C86A H86E 0.9800 . ? C86A H86F 0.9800 . ? O91 C92 1.34(2) . ? C91 C92 1.523(14) . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C92 C93 1.380(14) . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 C95 1.447(15) . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 C96 1.410(14) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 C97 1.460(13) . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 C98 1.445(15) . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C98 C99 1.464(14) . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C99 H99A 0.9800 . ? C99 H99B 0.9800 . ? C99 H99C 0.9800 . ? 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 170.9(2) . . . . ? C15 P2 C1 C2 -83.2(3) . . . . ? Ru1 P2 C1 C2 41.3(3) . . . . ? P2 C1 C2 P1 -55.1(3) . . . . ? C9 P1 C2 C1 171.1(2) . . . . ? C3 P1 C2 C1 -83.3(3) . . . . ? Ru1 P1 C2 C1 47.4(3) . . . . ? C9 P1 C3 C4 -110.4(4) . . . . ? C2 P1 C3 C4 140.9(4) . . . . ? Ru1 P1 C3 C4 21.0(4) . . . . ? C9 P1 C3 C8 66.2(4) . . . . ? C2 P1 C3 C8 -42.4(4) . . . . ? Ru1 P1 C3 C8 -162.4(3) . . . . ? C8 C3 C4 C5 2.0(7) . . . . ? P1 C3 C4 C5 178.8(4) . . . . ? C3 C4 C5 C6 -0.6(8) . . . . ? C4 C5 C6 C7 -1.6(8) . . . . ? C5 C6 C7 C8 2.3(9) . . . . ? C4 C3 C8 C7 -1.3(8) . . . . ? P1 C3 C8 C7 -178.1(4) . . . . ? C6 C7 C8 C3 -0.9(9) . . . . ? C3 P1 C9 C10 37.5(3) . . . . ? C2 P1 C9 C10 143.6(3) . . . . ? Ru1 P1 C9 C10 -98.3(3) . . . . ? C3 P1 C9 C14 -148.5(3) . . . . ? C2 P1 C9 C14 -42.4(3) . . . . ? Ru1 P1 C9 C14 75.7(3) . . . . ? C14 C9 C10 C11 0.8(6) . . . . ? P1 C9 C10 C11 174.9(3) . . . . ? C9 C10 C11 C12 0.3(7) . . . . ? C10 C11 C12 C13 -1.8(8) . . . . ? C11 C12 C13 C14 2.2(7) . . . . ? C12 C13 C14 C9 -1.1(6) . . . . ? C10 C9 C14 C13 -0.4(6) . . . . ? P1 C9 C14 C13 -174.5(3) . . . . ? C21 P2 C15 C16 99.2(4) . . . . ? C1 P2 C15 C16 -8.1(4) . . . . ? Ru1 P2 C15 C16 -127.7(3) . . . . ? C21 P2 C15 C20 -80.6(3) . . . . ? C1 P2 C15 C20 172.0(3) . . . . ? Ru1 P2 C15 C20 52.5(3) . . . . ? C20 C15 C16 C17 0.6(7) . . . . ? P2 C15 C16 C17 -179.3(4) . . . . ? C15 C16 C17 C18 0.3(9) . . . . ? C16 C17 C18 C19 -1.2(9) . . . . ? C17 C18 C19 C20 1.3(8) . . . . ? C16 C15 C20 C19 -0.4(6) . . . . ? P2 C15 C20 C19 179.4(3) . . . . ? C18 C19 C20 C15 -0.5(7) . . . . ? C15 P2 C21 C26 118.5(3) . . . . ? C1 P2 C21 C26 -133.5(3) . . . . ? Ru1 P2 C21 C26 -11.7(4) . . . . ? C15 P2 C21 C22 -61.2(4) . . . . ? C1 P2 C21 C22 46.9(4) . . . . ? Ru1 P2 C21 C22 168.6(3) . . . . ? C26 C21 C22 C23 0.6(7) . . . . ? P2 C21 C22 C23 -179.7(4) . . . . ? C21 C22 C23 C24 0.1(8) . . . . ? C22 C23 C24 C25 -1.4(8) . . . . ? C23 C24 C25 C26 1.9(8) . . . . ? C24 C25 C26 C21 -1.3(7) . . . . ? C22 C21 C26 C25 0.0(6) . . . . ? P2 C21 C26 C25 -179.7(3) . . . . ? C47 P4 C27 C28 160.9(2) . . . . ? C41 P4 C27 C28 -91.3(3) . . . . ? Ru2 P4 C27 C28 35.1(3) . . . . ? P4 C27 C28 P3 -53.2(3) . . . . ? C35 P3 C28 C27 174.1(2) . . . . ? C29 P3 C28 C27 -78.0(3) . . . . ? Ru2 P3 C28 C27 51.5(3) . . . . ? C35 P3 C29 C30 79.3(4) . . . . ? C28 P3 C29 C30 -30.3(4) . . . . ? Ru2 P3 C29 C30 -150.0(3) . . . . ? C35 P3 C29 C34 -100.2(3) . . . . ? C28 P3 C29 C34 150.3(3) . . . . ? Ru2 P3 C29 C34 30.6(4) . . . . ? C34 C29 C30 C31 0.7(7) . . . . ? P3 C29 C30 C31 -178.8(4) . . . . ? C29 C30 C31 C32 -1.2(8) . . . . ? C30 C31 C32 C33 1.8(8) . . . . ? C31 C32 C33 C34 -2.0(8) . . . . ? C32 C33 C34 C29 1.5(7) . . . . ? C30 C29 C34 C33 -0.8(7) . . . . ? P3 C29 C34 C33 178.6(4) . . . . ? C29 P3 C35 C40 40.2(4) . . . . ? C28 P3 C35 C40 148.3(3) . . . . ? Ru2 P3 C35 C40 -94.5(3) . . . . ? C29 P3 C35 C36 -147.5(3) . . . . ? C28 P3 C35 C36 -39.3(4) . . . . ? Ru2 P3 C35 C36 77.9(3) . . . . ? C40 C35 C36 C37 -0.1(6) . . . . ? P3 C35 C36 C37 -172.6(3) . . . . ? C35 C36 C37 C38 1.4(7) . . . . ? C36 C37 C38 C39 -2.0(8) . . . . ? C37 C38 C39 C40 1.3(8) . . . . ? C38 C39 C40 C35 0.0(8) . . . . ? C36 C35 C40 C39 -0.6(6) . . . . ? P3 C35 C40 C39 172.0(4) . . . . ? C47 P4 C41 C46 69.0(3) . . . . ? C27 P4 C41 C46 -40.2(4) . . . . ? Ru2 P4 C41 C46 -161.7(3) . . . . ? C47 P4 C41 C42 -107.1(3) . . . . ? C27 P4 C41 C42 143.7(3) . . . . ? Ru2 P4 C41 C42 22.2(4) . . . . ? C46 C41 C42 C43 0.6(6) . . . . ? P4 C41 C42 C43 176.8(3) . . . . ? C41 C42 C43 C44 0.1(7) . . . . ? C42 C43 C44 C45 -0.4(7) . . . . ? C43 C44 C45 C46 0.0(7) . . . . ? C42 C41 C46 C45 -1.0(6) . . . . ? P4 C41 C46 C45 -177.1(3) . . . . ? C44 C45 C46 C41 0.7(7) . . . . ? C41 P4 C47 C52 84.0(3) . . . . ? C27 P4 C47 C52 -168.1(3) . . . . ? Ru2 P4 C47 C52 -46.2(3) . . . . ? C41 P4 C47 C48 -98.5(3) . . . . ? C27 P4 C47 C48 9.4(4) . . . . ? Ru2 P4 C47 C48 131.4(3) . . . . ? C52 C47 C48 C49 -0.5(6) . . . . ? P4 C47 C48 C49 -178.0(3) . . . . ? C47 C48 C49 C50 0.8(7) . . . . ? C48 C49 C50 C51 -0.7(7) . . . . ? C49 C50 C51 C52 0.4(7) . . . . ? C50 C51 C52 C47 -0.1(6) . . . . ? C48 C47 C52 C51 0.1(6) . . . . ? P4 C47 C52 C51 177.8(3) . . . . ? Ru2 O2 C53 O1 19.3(6) . . . . ? Ru2 O2 C53 C54 -159.3(3) . . . . ? Ru1 O1 C53 O2 4.9(6) . . . . ? Ru1 O1 C53 C54 -176.5(2) . . . . ? O2 C53 C54 C59 169.8(4) . . . . ? O1 C53 C54 C59 -9.0(5) . . . . ? O2 C53 C54 C55 -7.5(5) . . . . ? O1 C53 C54 C55 173.7(3) . . . . ? C59 C54 C55 C56 -1.1(6) . . . . ? C53 C54 C55 C56 176.3(4) . . . . ? C54 C55 C56 C57 0.2(7) . . . . ? C55 C56 C57 C58 0.4(7) . . . . ? C56 C57 C58 C59 -0.1(8) . . . . ? C57 C58 C59 C54 -0.8(7) . . . . ? C55 C54 C59 C58 1.4(6) . . . . ? C53 C54 C59 C58 -176.0(4) . . . . ? Ru1 O3 C60 O4 6.4(6) . . . . ? Ru1 O3 C60 C61 -175.8(2) . . . . ? Ru2 O4 C60 O3 19.9(6) . . . . ? Ru2 O4 C60 C61 -157.9(2) . . . . ? O3 C60 C61 C66 -15.5(5) . . . . ? O4 C60 C61 C66 162.6(3) . . . . ? O3 C60 C61 C62 165.0(3) . . . . ? O4 C60 C61 C62 -16.9(5) . . . . ? C66 C61 C62 C63 -0.4(6) . . . . ? C60 C61 C62 C63 179.1(4) . . . . ? C61 C62 C63 C64 -0.5(7) . . . . ? C62 C63 C64 C65 0.6(7) . . . . ? C63 C64 C65 C66 0.0(7) . . . . ? C62 C61 C66 C65 1.1(6) . . . . ? C60 C61 C66 C65 -178.4(4) . . . . ? C64 C65 C66 C61 -0.9(6) . . . . ? Ru2 O5 C67 O6 1.6(6) . . . . ? Ru2 O5 C67 C68 -176.7(2) . . . . ? O6 C67 C68 C69 -176.5(4) . . . . ? O5 C67 C68 C69 1.9(6) . . . . ? O6 C67 C68 C73 3.1(6) . . . . ? O5 C67 C68 C73 -178.4(4) . . . . ? C73 C68 C69 C70 -1.4(7) . . . . ? C67 C68 C69 C70 178.3(4) . . . . ? C68 C69 C70 C71 0.7(7) . . . . ? C69 C70 C71 C72 0.4(8) . . . . ? C70 C71 C72 C73 -0.9(8) . . . . ? C71 C72 C73 C68 0.3(7) . . . . ? C69 C68 C73 C72 0.9(7) . . . . ? C67 C68 C73 C72 -178.8(4) . . . . ? Ru1 O7 C74 O8 4.7(5) . . . . ? Ru1 O7 C74 C75 -174.2(2) . . . . ? O8 C74 C75 C80 -1.5(6) . . . . ? O7 C74 C75 C80 177.6(4) . . . . ? O8 C74 C75 C76 178.2(4) . . . . ? O7 C74 C75 C76 -2.7(5) . . . . ? C80 C75 C76 C77 0.9(6) . . . . ? C74 C75 C76 C77 -178.8(4) . . . . ? C75 C76 C77 C78 -1.0(7) . . . . ? C76 C77 C78 C79 0.3(9) . . . . ? C77 C78 C79 C80 0.6(9) . . . . ? C76 C75 C80 C79 0.0(7) . . . . ? C74 C75 C80 C79 179.7(4) . . . . ? C78 C79 C80 C75 -0.7(9) . . . . ? C121 P6 C101 C102 165.0(3) . . . . ? C115 P6 C101 C102 -89.7(3) . . . . ? Ru3 P6 C101 C102 38.0(3) . . . . ? P6 C101 C102 P5 -54.0(3) . . . . ? C109 P5 C102 C101 176.4(3) . . . . ? C103 P5 C102 C101 -77.0(3) . . . . ? C209 P5 C102 C101 178.5(9) . . . . ? Ru3 P5 C102 C101 49.7(3) . . . . ? C109 P5 C103 C104 -94.9(4) . . . . ? C102 P5 C103 C104 158.6(4) . . . . ? C209 P5 C103 C104 -90.6(9) . . . . ? Ru3 P5 C103 C104 40.0(4) . . . . ? C109 P5 C103 C108 84.0(5) . . . . ? C102 P5 C103 C108 -22.6(5) . . . . ? C209 P5 C103 C108 88.2(10) . . . . ? Ru3 P5 C103 C108 -141.2(4) . . . . ? C108 C103 C104 C105 -0.9(8) . . . . ? P5 C103 C104 C105 177.9(5) . . . . ? C103 C104 C105 C106 2.2(10) . . . . ? C104 C105 C106 C107 -1.7(12) . . . . ? C105 C106 C107 C108 0.0(14) . . . . ? C106 C107 C108 C103 1.2(13) . . . . ? C104 C103 C108 C107 -0.8(10) . . . . ? P5 C103 C108 C107 -179.6(6) . . . . ? C103 P5 C109 C110 53.8(3) . . . . ? C102 P5 C109 C110 160.4(2) . . . . ? Ru3 P5 C109 C110 -81.1(2) . . . . ? C103 P5 C109 C114 -129.6(3) . . . . ? C102 P5 C109 C114 -23.0(3) . . . . ? Ru3 P5 C109 C114 95.5(2) . . . . ? C114 C109 C110 C111 0.0 . . . . ? P5 C109 C110 C111 176.7(3) . . . . ? C109 C110 C111 C112 0.0 . . . . ? C110 C111 C112 C113 0.0 . . . . ? C111 C112 C113 C114 0.0 . . . . ? C112 C113 C114 C109 0.0 . . . . ? C110 C109 C114 C113 0.0 . . . . ? P5 C109 C114 C113 -176.6(3) . . . . ? C214 C209 C210 C211 0.0 . . . . ? P5 C209 C210 C211 175.4(19) . . . . ? C209 C210 C211 C212 0.0 . . . . ? C210 C211 C212 C213 0.0 . . . . ? C211 C212 C213 C214 0.0 . . . . ? C212 C213 C214 C209 0.0 . . . . ? C210 C209 C214 C213 0.0 . . . . ? P5 C209 C214 C213 -175(2) . . . . ? C121 P6 C115 C120 -103.3(4) . . . . ? C101 P6 C115 C120 148.9(4) . . . . ? Ru3 P6 C115 C120 27.2(4) . . . . ? C121 P6 C115 C116 74.7(4) . . . . ? C101 P6 C115 C116 -33.1(4) . . . . ? Ru3 P6 C115 C116 -154.8(3) . . . . ? C120 C115 C116 C117 -1.1(7) . . . . ? P6 C115 C116 C117 -179.1(4) . . . . ? C115 C116 C117 C118 0.1(8) . . . . ? C116 C117 C118 C119 1.0(8) . . . . ? C117 C118 C119 C120 -1.1(8) . . . . ? C116 C115 C120 C119 1.0(7) . . . . ? P6 C115 C120 C119 179.0(4) . . . . ? C118 C119 C120 C115 0.1(7) . . . . ? C101 P6 C121 C126 -156.6(3) . . . . ? C115 P6 C121 C126 96.6(4) . . . . ? Ru3 P6 C121 C126 -34.6(4) . . . . ? C101 P6 C121 C122 26.9(5) . . . . ? C115 P6 C121 C122 -79.9(4) . . . . ? Ru3 P6 C121 C122 148.9(4) . . . . ? C126 C121 C122 C123 0.6(8) . . . . ? P6 C121 C122 C123 177.0(5) . . . . ? C121 C122 C123 C124 -2.1(10) . . . . ? C122 C123 C124 C125 2.4(10) . . . . ? C123 C124 C125 C126 -1.1(9) . . . . ? C122 C121 C126 C125 0.7(7) . . . . ? P6 C121 C126 C125 -175.9(4) . . . . ? C124 C125 C126 C121 -0.4(8) . . . . ? C147 P8 C127 C128 83.4(3) . . . . ? C141 P8 C127 C128 -171.7(3) . . . . ? Ru4 P8 C127 C128 -41.2(3) . . . . ? P8 C127 C128 P7 46.2(3) . . . . ? C135 P7 C128 C127 88.1(3) . . . . ? C129 P7 C128 C127 -167.0(3) . . . . ? Ru4 P7 C128 C127 -34.3(3) . . . . ? C135 P7 C129 C130 -136.2(4) . . . . ? C128 P7 C129 C130 116.5(4) . . . . ? Ru4 P7 C129 C130 -6.1(4) . . . . ? C135 P7 C129 C134 48.3(4) . . . . ? C128 P7 C129 C134 -59.0(4) . . . . ? Ru4 P7 C129 C134 178.4(3) . . . . ? C134 C129 C130 C131 0.0(7) . . . . ? P7 C129 C130 C131 -175.4(4) . . . . ? C129 C130 C131 C132 0.2(7) . . . . ? C130 C131 C132 C133 -0.1(8) . . . . ? C131 C132 C133 C134 -0.2(8) . . . . ? C132 C133 C134 C129 0.5(7) . . . . ? C130 C129 C134 C133 -0.4(7) . . . . ? P7 C129 C134 C133 175.2(4) . . . . ? C129 P7 C135 C140 71.9(4) . . . . ? C128 P7 C135 C140 174.9(3) . . . . ? Ru4 P7 C135 C140 -65.0(4) . . . . ? C129 P7 C135 C136 -113.0(4) . . . . ? C128 P7 C135 C136 -9.9(4) . . . . ? Ru4 P7 C135 C136 110.2(4) . . . . ? C140 C135 C136 C137 -1.1(7) . . . . ? P7 C135 C136 C137 -176.1(4) . . . . ? C135 C136 C137 C138 0.7(8) . . . . ? C136 C137 C138 C139 0.1(9) . . . . ? C137 C138 C139 C140 -0.6(9) . . . . ? C138 C139 C140 C135 0.2(9) . . . . ? C136 C135 C140 C139 0.6(7) . . . . ? P7 C135 C140 C139 176.0(4) . . . . ? C147 P8 C141 C146 -160.8(4) . . . . ? C127 P8 C141 C146 90.5(4) . . . . ? Ru4 P8 C141 C146 -33.4(5) . . . . ? C147 P8 C141 C142 20.5(4) . . . . ? C127 P8 C141 C142 -88.2(4) . . . . ? Ru4 P8 C141 C142 147.9(3) . . . . ? C146 C141 C142 C143 0.7(7) . . . . ? P8 C141 C142 C143 179.4(4) . . . . ? C141 C142 C143 C144 0.2(8) . . . . ? C142 C143 C144 C145 -1.4(9) . . . . ? C143 C144 C145 C146 1.7(10) . . . . ? C142 C141 C146 C145 -0.4(8) . . . . ? P8 C141 C146 C145 -179.1(5) . . . . ? C144 C145 C146 C141 -0.8(10) . . . . ? C127 P8 C147 C152 -0.4(4) . . . . ? C141 P8 C147 C152 -107.0(3) . . . . ? Ru4 P8 C147 C152 121.6(3) . . . . ? C127 P8 C147 C148 179.2(3) . . . . ? C141 P8 C147 C148 72.5(3) . . . . ? Ru4 P8 C147 C148 -58.9(3) . . . . ? C152 C147 C148 C149 2.5(6) . . . . ? P8 C147 C148 C149 -177.1(3) . . . . ? C147 C148 C149 C150 -1.5(6) . . . . ? C148 C149 C150 C151 0.1(7) . . . . ? C149 C150 C151 C152 0.4(7) . . . . ? C150 C151 C152 C147 0.6(6) . . . . ? C148 C147 C152 C151 -2.1(6) . . . . ? P8 C147 C152 C151 177.5(3) . . . . ? Ru3 O10 C153 O11 7.8(6) . . . . ? Ru3 O10 C153 C154 -172.3(2) . . . . ? Ru4 O11 C153 O10 -1.6(7) . . . . ? Ru4 O11 C153 C154 178.5(3) . . . . ? O10 C153 C154 C159 -0.7(6) . . . . ? O11 C153 C154 C159 179.2(4) . . . . ? O10 C153 C154 C155 178.7(4) . . . . ? O11 C153 C154 C155 -1.4(6) . . . . ? C159 C154 C155 C156 0.2(7) . . . . ? C153 C154 C155 C156 -179.3(4) . . . . ? C154 C155 C156 C157 0.4(8) . . . . ? C155 C156 C157 C158 -0.4(8) . . . . ? C156 C157 C158 C159 -0.1(8) . . . . ? C155 C154 C159 C158 -0.6(7) . . . . ? C153 C154 C159 C158 178.8(4) . . . . ? C157 C158 C159 C154 0.6(7) . . . . ? Ru4 O12 C160 O13 3.4(6) . . . . ? Ru4 O12 C160 C161 -176.0(2) . . . . ? O13 C160 C161 C166 3.3(6) . . . . ? O12 C160 C161 C166 -177.3(4) . . . . ? O13 C160 C161 C162 -175.8(4) . . . . ? O12 C160 C161 C162 3.6(6) . . . . ? C166 C161 C162 C163 1.9(7) . . . . ? C160 C161 C162 C163 -179.0(4) . . . . ? C161 C162 C163 C164 -1.9(7) . . . . ? C162 C163 C164 C165 0.7(8) . . . . ? C163 C164 C165 C166 0.4(7) . . . . ? C162 C161 C166 C165 -0.9(7) . . . . ? C160 C161 C166 C165 -180.0(4) . . . . ? C164 C165 C166 C161 -0.3(7) . . . . ? Ru3 O14 C167 O15 -0.6(7) . . . . ? Ru3 O14 C167 C168 179.0(3) . . . . ? Ru4 O15 C167 O14 9.5(6) . . . . ? Ru4 O15 C167 C168 -170.1(2) . . . . ? O14 C167 C168 C173 165.6(3) . . . . ? O15 C167 C168 C173 -14.6(5) . . . . ? O14 C167 C168 C169 -15.0(5) . . . . ? O15 C167 C168 C169 164.7(3) . . . . ? C173 C168 C169 C170 1.0(6) . . . . ? C167 C168 C169 C170 -178.4(3) . . . . ? C168 C169 C170 C171 -1.3(6) . . . . ? C169 C170 C171 C172 1.0(6) . . . . ? C170 C171 C172 C173 -0.3(6) . . . . ? C171 C172 C173 C168 0.0(6) . . . . ? C169 C168 C173 C172 -0.4(6) . . . . ? C167 C168 C173 C172 179.0(3) . . . . ? Ru3 O16 C174 O17 -3.9(6) . . . . ? Ru3 O16 C174 C175 176.4(2) . . . . ? O17 C174 C175 C176 -175.0(4) . . . . ? O16 C174 C175 C176 4.8(5) . . . . ? O17 C174 C175 C180 5.7(6) . . . . ? O16 C174 C175 C180 -174.6(4) . . . . ? C180 C175 C176 C177 -0.6(6) . . . . ? C174 C175 C176 C177 -179.9(4) . . . . ? C175 C176 C177 C178 0.2(6) . . . . ? C176 C177 C178 C179 0.2(7) . . . . ? C177 C178 C179 C180 -0.3(7) . . . . ? C178 C179 C180 C175 0.0(7) . . . . ? C176 C175 C180 C179 0.5(6) . . . . ? C174 C175 C180 C179 179.8(4) . . . . ? C94 C95 C96 C97 -165(2) . . . . ? C95 C96 C97 C98 178(2) . . . . ? C96 C97 C98 C99 146(4) . . . . ?