#------------------------------------------------------------------------------ #$Date: 2026-06-28 00:02:12 +0100 (Sun, 28 Jun 2026) $ #$Revision: 306670 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721169.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_7721169 loop_ _publ_author_name 'Sanchez-Lecuona, Gabriela' 'Wells, Garrett M.' 'Gyton, Matthew Robert' 'Zamora-Moreno, Julio' 'Duckett, Simon B.' 'Webster, Charles E.' 'Montiel-Palma, Virginia' _publ_section_title ; Zwitterionic-to-cationic ruthenium carbazole complexes: structure and selective hydroboration of quinolines and pyridines ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00915H _journal_year 2026 _chemical_formula_moiety 'C81 H52 B F24 N O P2 Ru' _chemical_formula_sum 'C81 H52 B F24 N O P2 Ru' _chemical_formula_weight 1685.05 _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 mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method ;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2026, https://dkratzert.de/finalcif.html ; _audit_update_record ; 2026-06-04 deposited with the CCDC. 2026-06-18 downloaded from the CCDC. ; _cell_angle_alpha 69.709(4) _cell_angle_beta 78.693(4) _cell_angle_gamma 86.245(4) _cell_formula_units_Z 2 _cell_length_a 12.7282(10) _cell_length_b 17.2612(13) _cell_length_c 18.1439(14) _cell_measurement_reflns_used 4286 _cell_measurement_temperature 160(2) _cell_measurement_theta_max 27.103 _cell_measurement_theta_min 2.392 _cell_volume 3666.3(5) _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _diffrn_ambient_temperature 160(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.994 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0651 _diffrn_reflns_av_unetI/netI 0.0371 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 127901 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.103 _diffrn_reflns_theta_min 2.392 _exptl_absorpt_coefficient_mu 0.367 _exptl_absorpt_correction_T_max 0.945 _exptl_absorpt_correction_T_min 0.907 _exptl_absorpt_correction_type Sadabs _exptl_absorpt_process_details multi-scan _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.526 _exptl_crystal_description 'prism frag' _exptl_crystal_F_000 1696 _exptl_crystal_size_max 0.271 _exptl_crystal_size_mid 0.241 _exptl_crystal_size_min 0.156 _refine_diff_density_max 1.947 _refine_diff_density_min -1.427 _refine_diff_density_rms 0.110 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1186 _refine_ls_number_reflns 16082 _refine_ls_number_restraints 938 _refine_ls_restrained_S_all 1.067 _refine_ls_R_factor_all 0.0830 _refine_ls_R_factor_gt 0.0705 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1077P)^2^+9.4644P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1895 _refine_ls_wR_factor_ref 0.2028 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13336 _reflns_number_total 16082 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00915h2.cif _cod_data_source_block mo-ruhcz-100k _cod_depositor_comments ; The following automatic conversions were performed: data item '_atom_sites_solution_primary' value 'Dual' was changed to 'dual' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. data item '_atom_sites_solution_secondary' value 'Difmap' was changed to 'difmap' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 7721169 _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 0.907 _shelx_estimated_absorpt_t_max 0.945 _shelx_res_file ; TITL Mo-RUHCz-100K in P-1 mo-ruhcz-100k.res created by SHELXL-2019/3 at 11:40:34 on 21-Apr-2026 CELL 0.71073 12.7282 17.2612 18.1439 69.709 78.693 86.245 ZERR 2.00 0.0010 0.0013 0.0014 0.004 0.004 0.004 LATT 1 SFAC C H B F N P RU O UNIT 162 104 2 48 2 4 2 2 MERG 2 OMIT 1 0 0 OMIT -1 1 0 OMIT 0 1 0 OMIT 1 1 0 OMIT 0 -1 1 OMIT -1 0 1 OMIT 0 0 1 OMIT 1 0 1 OMIT -1 1 1 OMIT 0 1 1 OMIT 1 1 1 OMIT 0 1 2, OMIT -1 2 2 OMIT 1 5 3 OMIT -1 -1 1 OMIT -1 1 0 OMIT 0 2 0 OMIT 1 1 2 OMIT 3 1 0 OMIT -1 0 1 OMIT 1 -2 2 OMIT 1 -1 1 OMIT -1 1 1 OMIT 0 1 2 OMIT 1 1 0 OMIT 1 1 1 OMIT 0 -1 1 OMIT 1 0 2 OMIT -4 0 1 SHEL 40.0 0.78 SIZE 0.156 0.241 0.271 ACTA DELU .005 C5 C6 C7 C12 SIMU .005 C5 C6 C7 C12 DELU .008 C12A > F36B SIMU .008 C12A > F36B FMAP 2 PLAN 2 BOND BOND $H CONF LIST 4 L.S. 1000 TEMP -113.15 WGHT 0.107700 9.464399 FVAR 0.19715 0.58333 0.04513 RU1 7 0.705496 0.751923 0.241758 11.00000 0.03122 0.03256 = 0.02555 -0.01342 0.00185 0.00131 P1 6 0.815452 0.849214 0.142990 11.00000 0.03417 0.02940 = 0.02783 -0.00935 -0.00778 -0.00136 P2 6 0.630833 0.705090 0.157454 11.00000 0.02745 0.02406 = 0.02636 -0.00826 0.00105 0.00028 N1 5 0.745355 0.539778 0.344313 11.00000 0.05080 0.03889 = 0.05347 -0.01045 -0.00062 -0.00492 AFIX 43 H1 2 0.698475 0.500792 0.353215 11.00000 -1.20000 AFIX 0 C1 1 0.858706 0.530332 0.329065 11.00000 0.05094 0.05214 = 0.03703 -0.00691 -0.01221 -0.00402 C2 1 0.916297 0.463556 0.322979 11.00000 0.05168 0.05679 = 0.05243 -0.01820 -0.01158 -0.00341 AFIX 43 H2 2 0.882098 0.413752 0.329322 11.00000 -1.20000 AFIX 0 C3 1 1.024332 0.470024 0.307543 11.00000 0.05384 0.04503 = 0.05303 -0.00952 -0.01936 0.00448 AFIX 43 H3 2 1.065151 0.423577 0.302122 11.00000 -1.20000 AFIX 0 C4 1 1.078849 0.539892 0.299195 11.00000 0.04463 0.06172 = 0.05428 -0.00365 -0.02146 -0.00383 AFIX 43 H4 2 1.154937 0.541515 0.288716 11.00000 -1.20000 AFIX 0 C5 1 1.016206 0.610781 0.306940 11.00000 0.07272 0.04568 = 0.04032 -0.00361 -0.01718 -0.01515 AFIX 43 H5 2 1.049178 0.660291 0.302827 11.00000 -1.20000 AFIX 0 C6 1 0.903895 0.602595 0.320882 11.00000 0.06404 0.04723 = 0.02609 -0.00431 -0.01189 0.00509 C7 1 0.818206 0.661437 0.330335 11.00000 0.06590 0.05167 = 0.02215 -0.00366 -0.00558 0.00263 C8 1 0.813176 0.740973 0.332200 11.00000 0.06959 0.06062 = 0.02749 -0.01384 -0.01081 -0.00879 AFIX 13 H8 2 0.880219 0.774796 0.314537 11.00000 -1.20000 AFIX 0 C9 1 0.717881 0.776112 0.352927 11.00000 0.08472 0.05087 = 0.02457 -0.01666 0.00061 -0.01192 AFIX 13 H9 2 0.716644 0.834276 0.352429 11.00000 -1.20000 AFIX 0 C10 1 0.620692 0.735387 0.363850 11.00000 0.06209 0.05048 = 0.03048 -0.01646 0.01469 0.00293 AFIX 13 H10 2 0.551712 0.765311 0.371595 11.00000 -1.20000 AFIX 0 C11 1 0.618465 0.656798 0.354949 11.00000 0.05393 0.04081 = 0.03259 -0.00326 0.00716 -0.01096 AFIX 13 H11 2 0.550047 0.630301 0.356682 11.00000 -1.20000 AFIX 0 C12 1 0.720210 0.618280 0.343073 11.00000 0.07730 0.03760 = 0.02376 -0.00727 0.00225 0.00405 C13 1 0.907930 0.896995 0.181362 11.00000 0.03849 0.03444 = 0.02772 -0.00948 -0.00833 -0.00296 C14 1 1.017593 0.885319 0.168347 11.00000 0.04226 0.04625 = 0.03910 -0.02234 -0.01306 0.00408 AFIX 43 H14 2 1.047715 0.850297 0.139262 11.00000 -1.20000 AFIX 0 C15 1 1.084966 0.924203 0.197282 11.00000 0.04009 0.05659 = 0.05334 -0.02644 -0.01762 0.00144 AFIX 43 H15 2 1.160246 0.916112 0.187228 11.00000 -1.20000 AFIX 0 C16 1 1.041895 0.974162 0.240312 11.00000 0.05953 0.04734 = 0.04106 -0.01635 -0.01682 -0.01102 AFIX 43 H16 2 1.087261 1.000634 0.260177 11.00000 -1.20000 AFIX 0 C17 1 0.932041 0.985709 0.254559 11.00000 0.05460 0.04431 = 0.04326 -0.02164 -0.00727 -0.00415 AFIX 43 H17 2 0.902127 1.020059 0.284423 11.00000 -1.20000 AFIX 0 C18 1 0.865140 0.947226 0.225337 11.00000 0.04333 0.04034 = 0.03878 -0.01753 -0.00312 -0.00282 AFIX 43 H18 2 0.789880 0.955369 0.235529 11.00000 -1.20000 AFIX 0 C19 1 0.749547 0.942694 0.086835 11.00000 0.04047 0.04345 = 0.04134 -0.01939 -0.01146 0.00357 C20 1 0.810139 1.013616 0.041524 11.00000 0.04263 0.03834 = 0.04324 -0.00775 -0.00884 0.00014 AFIX 43 H20 2 0.885339 1.012396 0.039582 11.00000 -1.20000 AFIX 0 C21 1 0.762935 1.085878 -0.000755 11.00000 0.05457 0.03289 = 0.04300 -0.00956 -0.00224 -0.00108 AFIX 43 H21 2 0.806338 1.132823 -0.032316 11.00000 -1.20000 AFIX 0 C22 1 0.654881 1.090187 0.002540 11.00000 0.06130 0.03959 = 0.06069 -0.00972 -0.01768 0.00738 AFIX 43 H22 2 0.623378 1.139063 -0.028348 11.00000 -1.20000 AFIX 0 C23 1 0.591168 1.022585 0.051394 11.00000 0.04817 0.04576 = 0.07137 -0.01828 -0.01553 0.01185 AFIX 43 H23 2 0.515485 1.025931 0.056095 11.00000 -1.20000 AFIX 0 C24 1 0.638301 0.950414 0.093151 11.00000 0.04146 0.04006 = 0.05087 -0.01227 -0.00418 0.00310 AFIX 43 H24 2 0.593956 0.904825 0.127053 11.00000 -1.20000 AFIX 0 C25 1 0.908292 0.812492 0.071901 11.00000 0.03340 0.04388 = 0.02716 -0.01712 -0.00240 -0.00752 C26 1 0.935495 0.858224 -0.009142 11.00000 0.04974 0.04561 = 0.03074 -0.01578 -0.00253 -0.01241 AFIX 43 H26 2 0.902107 0.909931 -0.030521 11.00000 -1.20000 AFIX 0 C27 1 1.011271 0.828351 -0.058656 11.00000 0.05525 0.06695 = 0.03692 -0.02451 0.00492 -0.02034 AFIX 43 H27 2 1.029831 0.859508 -0.114003 11.00000 -1.20000 AFIX 0 C28 1 1.059932 0.752968 -0.027325 11.00000 0.03459 0.09497 = 0.05428 -0.04877 0.00566 -0.00764 AFIX 43 H28 2 1.112566 0.733133 -0.061394 11.00000 -1.20000 AFIX 0 C29 1 1.032743 0.705876 0.053428 11.00000 0.03482 0.06871 = 0.05341 -0.03462 -0.01057 0.00649 AFIX 43 H29 2 1.066068 0.654089 0.074581 11.00000 -1.20000 AFIX 0 C30 1 0.955534 0.736166 0.102813 11.00000 0.03477 0.05600 = 0.03375 -0.02225 -0.00580 0.00200 AFIX 43 H30 2 0.935269 0.704339 0.157847 11.00000 -1.20000 AFIX 0 C31 1 0.674834 0.744000 0.048352 11.00000 0.03394 0.02847 = 0.02699 -0.00978 -0.00323 -0.00327 C32 1 0.752400 0.706224 0.006958 11.00000 0.02922 0.04302 = 0.03598 -0.01766 -0.00251 -0.00053 AFIX 43 H32 2 0.782943 0.655610 0.035426 11.00000 -1.20000 AFIX 0 C33 1 0.786080 0.740735 -0.074793 11.00000 0.03573 0.05175 = 0.03588 -0.02433 -0.00023 -0.00285 AFIX 43 H33 2 0.839326 0.713680 -0.101690 11.00000 -1.20000 AFIX 0 C34 1 0.743769 0.812897 -0.116950 11.00000 0.05336 0.05372 = 0.02866 -0.01576 0.00020 -0.00504 AFIX 43 H34 2 0.766711 0.836166 -0.173204 11.00000 -1.20000 AFIX 0 C35 1 0.667544 0.851989 -0.077634 11.00000 0.06044 0.05114 = 0.03365 -0.00596 -0.00806 0.01175 AFIX 43 H35 2 0.638750 0.903131 -0.106725 11.00000 -1.20000 AFIX 0 C36 1 0.631907 0.817170 0.004890 11.00000 0.05195 0.04257 = 0.03430 -0.01158 -0.00312 0.00946 AFIX 43 H36 2 0.577739 0.844085 0.031234 11.00000 -1.20000 AFIX 0 C37 1 0.484773 0.719276 0.166011 11.00000 0.02616 0.02468 = 0.03903 -0.00530 -0.00190 0.00181 C38 1 0.431621 0.694830 0.117332 11.00000 0.03501 0.03047 = 0.04610 -0.00955 -0.00755 0.00496 AFIX 43 H38 2 0.471405 0.674364 0.077915 11.00000 -1.20000 AFIX 0 C39 1 0.320188 0.700315 0.126301 11.00000 0.03706 0.03987 = 0.05946 -0.00902 -0.01356 0.00094 AFIX 43 H39 2 0.284102 0.682756 0.093676 11.00000 -1.20000 AFIX 0 C40 1 0.262565 0.731349 0.182753 11.00000 0.02879 0.04680 = 0.06740 -0.00437 -0.00447 0.00432 AFIX 43 H40 2 0.186838 0.735661 0.188290 11.00000 -1.20000 AFIX 0 C41 1 0.313784 0.756113 0.231107 11.00000 0.03439 0.04656 = 0.05745 -0.01010 0.00428 0.01214 AFIX 43 H41 2 0.273533 0.777515 0.269672 11.00000 -1.20000 AFIX 0 C42 1 0.425748 0.749605 0.223187 11.00000 0.03486 0.03366 = 0.04125 -0.00808 0.00073 0.00568 AFIX 43 H42 2 0.461180 0.765943 0.256932 11.00000 -1.20000 AFIX 0 C43 1 0.644113 0.592484 0.182873 11.00000 0.03340 0.02722 = 0.02823 -0.00973 -0.00458 0.00208 C44 1 0.555423 0.539556 0.215174 11.00000 0.03693 0.02796 = 0.03036 -0.00482 -0.00223 0.00234 AFIX 43 H44 2 0.485698 0.561753 0.224034 11.00000 -1.20000 AFIX 0 C45 1 0.568622 0.454903 0.234345 11.00000 0.05217 0.02936 = 0.03627 -0.00270 -0.00826 -0.00686 AFIX 43 H45 2 0.507977 0.419421 0.256827 11.00000 -1.20000 AFIX 0 C46 1 0.669600 0.421769 0.220932 11.00000 0.06278 0.02709 = 0.04111 -0.01207 -0.01889 0.01012 AFIX 43 H46 2 0.677905 0.363872 0.232713 11.00000 -1.20000 AFIX 0 C47 1 0.758473 0.473078 0.190334 11.00000 0.04636 0.03842 = 0.04593 -0.02065 -0.01513 0.01440 AFIX 43 H47 2 0.827816 0.450523 0.180768 11.00000 -1.20000 AFIX 0 C48 1 0.745987 0.557574 0.173671 11.00000 0.03545 0.03381 = 0.03965 -0.01539 -0.00755 0.00586 AFIX 43 H48 2 0.807520 0.592171 0.155762 11.00000 -1.20000 AFIX 0 B1 3 0.299927 0.239129 0.355805 11.00000 0.02210 0.02194 = 0.02635 -0.00911 -0.00596 0.00235 C111 1 0.355542 0.292881 0.397112 11.00000 0.02324 0.02146 = 0.02179 -0.00654 -0.00290 -0.00086 C112 1 0.458033 0.272945 0.416641 11.00000 0.02123 0.02164 = 0.02381 -0.00704 -0.00025 -0.00038 AFIX 43 H112 2 0.490177 0.222436 0.414193 11.00000 -1.20000 AFIX 0 C113 1 0.513572 0.325070 0.439414 11.00000 0.02027 0.02700 = 0.02162 -0.00514 0.00006 -0.00299 C114 1 0.469079 0.399183 0.444658 11.00000 0.02579 0.02628 = 0.02515 -0.01002 -0.00505 -0.00193 AFIX 43 H114 2 0.507266 0.434852 0.459933 11.00000 -1.20000 AFIX 0 C115 1 0.367881 0.419548 0.427064 11.00000 0.02841 0.02366 = 0.02563 -0.00988 -0.00710 0.00203 C116 1 0.311872 0.367743 0.403496 11.00000 0.02339 0.02416 = 0.02547 -0.00936 -0.00776 0.00252 AFIX 43 H116 2 0.242570 0.383571 0.391506 11.00000 -1.20000 AFIX 0 C121 1 0.356308 0.279739 0.261983 11.00000 0.02427 0.03033 = 0.02921 -0.01461 -0.00412 -0.00337 C122 1 0.314904 0.349320 0.208892 11.00000 0.03463 0.02636 = 0.03322 -0.00951 -0.00525 -0.00722 AFIX 43 H122 2 0.248077 0.371049 0.226645 11.00000 -1.20000 AFIX 0 C123 1 0.368649 0.387603 0.130934 11.00000 0.04976 0.03974 = 0.03327 -0.00410 -0.00486 -0.01831 C124 1 0.465185 0.359005 0.103175 11.00000 0.04862 0.05896 = 0.02782 -0.01071 0.00224 -0.02278 AFIX 43 H124 2 0.501217 0.385213 0.049780 11.00000 -1.20000 AFIX 0 C125 1 0.509652 0.291500 0.153780 11.00000 0.03330 0.06943 = 0.03992 -0.03137 0.00329 -0.01106 C126 1 0.456160 0.252357 0.231908 11.00000 0.03054 0.04347 = 0.03180 -0.02107 -0.00426 0.00161 AFIX 43 H126 2 0.488337 0.205817 0.265682 11.00000 -1.20000 AFIX 0 C131 1 0.324974 0.139898 0.391651 11.00000 0.01958 0.02179 = 0.03682 -0.00936 -0.00761 0.00271 C132 1 0.337744 0.090190 0.343603 11.00000 0.04515 0.02705 = 0.04337 -0.01481 -0.02411 0.00845 AFIX 43 H132 2 0.334209 0.115119 0.288532 11.00000 -1.20000 AFIX 0 C133 1 0.355427 0.005511 0.374012 11.00000 0.05608 0.02723 = 0.05198 -0.01851 -0.02372 0.01109 C134 1 0.356750 -0.033474 0.454068 11.00000 0.04280 0.02245 = 0.05390 -0.01104 -0.01530 0.00695 AFIX 43 H134 2 0.367289 -0.091448 0.475028 11.00000 -1.20000 AFIX 0 C135 1 0.342190 0.014266 0.504101 11.00000 0.02401 0.02663 = 0.03707 -0.00560 -0.00097 0.00480 C136 1 0.327320 0.099643 0.472592 11.00000 0.02062 0.02529 = 0.03298 -0.00898 0.00158 0.00242 AFIX 43 H136 2 0.318583 0.131072 0.507220 11.00000 -1.20000 AFIX 0 C141 1 0.169740 0.245811 0.371672 11.00000 0.02439 0.01594 = 0.02868 -0.00649 -0.00529 0.00227 C142 1 0.109117 0.242521 0.316178 11.00000 0.02329 0.02384 = 0.03056 -0.01302 -0.00388 0.00018 AFIX 43 H142 2 0.145462 0.241169 0.265639 11.00000 -1.20000 AFIX 0 C143 1 -0.003124 0.241151 0.332446 11.00000 0.02435 0.02690 = 0.03396 -0.01278 -0.00691 0.00034 C144 1 -0.059033 0.241968 0.405973 11.00000 0.02291 0.03590 = 0.03845 -0.01171 -0.00380 0.00382 AFIX 43 H144 2 -0.135128 0.240722 0.417548 11.00000 -1.20000 AFIX 0 C145 1 -0.001217 0.244632 0.461588 11.00000 0.02788 0.04729 = 0.02699 -0.01045 -0.00194 0.00503 C146 1 0.110846 0.246891 0.444839 11.00000 0.02546 0.03391 = 0.02494 -0.00801 -0.00740 0.00605 AFIX 43 H146 2 0.148098 0.249237 0.484556 11.00000 -1.20000 AFIX 0 C117 1 0.622690 0.302346 0.459432 11.00000 0.02229 0.02658 = 0.03642 -0.00722 -0.00279 -0.00293 F11 4 0.369627 0.536618 0.465838 11.00000 0.06403 0.05463 = 0.10139 -0.05809 -0.05250 0.02586 F12 4 0.215808 0.491944 0.466052 11.00000 0.03950 0.04056 = 0.06343 -0.02686 -0.00027 0.01016 F13 4 0.317175 0.554556 0.356209 11.00000 0.06457 0.02822 = 0.04915 -0.00748 -0.01320 0.01224 C118 1 0.317137 0.500158 0.429262 11.00000 0.03295 0.02875 = 0.04023 -0.01769 -0.01652 0.00451 F14 4 0.693792 0.363859 0.422514 11.00000 0.02361 0.03293 = 0.06110 -0.00850 -0.00727 -0.00777 F15 4 0.623170 0.283554 0.537022 11.00000 0.02844 0.08907 = 0.03809 -0.00464 -0.01255 0.00718 F16 4 0.664906 0.237952 0.439184 11.00000 0.02332 0.04127 = 0.10847 -0.04067 -0.01733 0.00791 PART 1 SAME .005 C12B F21B > F23B C12A 1 0.319863 0.461961 0.076105 10.50000 0.08060 0.04200 = 0.04642 0.00318 -0.01430 -0.01856 F21A 4 0.331803 0.530941 0.090575 10.50000 0.10852 0.03583 = 0.07245 -0.01158 -0.03842 0.00582 F22A 4 0.215790 0.452307 0.080508 10.50000 0.07834 0.04261 = 0.06327 0.00579 -0.03086 -0.00507 F23A 4 0.366968 0.476636 0.000183 10.50000 0.10411 0.07504 = 0.03946 0.00474 -0.01674 -0.03492 SAME .005 C12B F21B > F23B C13A 1 0.615823 0.241351 0.132544 10.50000 0.04472 0.09631 = 0.05764 -0.04750 0.01244 -0.00695 F24A 4 0.651976 0.270912 0.054378 10.50000 0.07865 0.14022 = 0.05134 -0.03821 0.01992 0.00509 F25A 4 0.693911 0.249358 0.168758 10.50000 0.04163 0.10805 = 0.07446 -0.05629 0.00136 0.00614 F26A 4 0.606516 0.160175 0.149792 10.50000 0.06949 0.09775 = 0.11185 -0.06402 0.02648 0.00124 SAME .005 C12B F21B > F23B C14A 1 0.374410 -0.039649 0.316649 10.50000 0.09563 0.04414 = 0.06340 -0.02680 -0.02833 0.01528 F31A 4 0.434461 -0.000407 0.245862 10.50000 0.14114 0.05233 = 0.05174 -0.02427 -0.01036 0.01830 F32A 4 0.283257 -0.058336 0.301517 10.50000 0.10902 0.09484 = 0.11602 -0.06290 -0.04204 0.00672 F33A 4 0.425490 -0.109748 0.345515 10.50000 0.11346 0.04625 = 0.06413 -0.03723 -0.03196 0.02709 SAME .005 C12B F21B > F23B C15A 1 -0.064039 0.241473 0.540377 10.50000 0.02653 0.10560 = 0.03341 -0.03242 -0.00376 0.00658 F44A 4 -0.090201 0.317055 0.540871 10.50000 0.08246 0.10557 = 0.05743 -0.05008 0.01561 0.01813 F45A 4 -0.007623 0.207471 0.598268 10.50000 0.02853 0.15050 = 0.02389 -0.01652 -0.00156 -0.00840 F46A 4 -0.156359 0.200407 0.563350 10.50000 0.02632 0.12266 = 0.03372 -0.02413 0.01205 -0.01249 SAME .005 C12B F21B > F23B C16A 1 0.334955 -0.030063 0.587937 10.50000 0.04091 0.03271 = 0.03179 -0.01039 0.00236 0.00803 F34A 4 0.337170 0.019609 0.629550 10.50000 0.05990 0.03690 = 0.03046 -0.01394 -0.00250 0.01301 F35A 4 0.246308 -0.075687 0.621532 10.50000 0.04249 0.04279 = 0.03796 -0.00638 0.00908 -0.00430 F36A 4 0.416371 -0.082369 0.601902 10.50000 0.04295 0.03737 = 0.02712 -0.00300 -0.00416 0.01706 PART 2 SAME .005 C12B F21B > F23B C12B 1 0.323077 0.464602 0.078618 10.50000 0.08071 0.04507 = 0.04843 0.00653 -0.00921 -0.01452 F21B 4 0.372200 0.529398 0.080420 10.50000 0.11433 0.05165 = 0.06017 -0.01283 -0.01270 -0.01742 F22B 4 0.218270 0.473025 0.100851 10.50000 0.07681 0.07685 = 0.08853 0.03470 -0.00267 0.00911 F23B 4 0.339494 0.471507 0.001806 10.50000 0.10154 0.05125 = 0.05413 -0.00357 -0.03922 -0.01016 SAME .005 C12B F21B > F23B C13B 1 0.615792 0.267081 0.122663 10.50000 0.03645 0.07559 = 0.04548 -0.03900 0.00559 -0.00215 F24B 4 0.677549 0.327160 0.068188 10.50000 0.04041 0.07370 = 0.06893 -0.01381 0.03086 0.00186 F25B 4 0.670065 0.229822 0.181326 10.50000 0.02968 0.08618 = 0.05356 -0.02562 0.00281 0.01212 F26B 4 0.607388 0.211598 0.088256 10.50000 0.05954 0.08838 = 0.06707 -0.06006 0.00056 0.01121 SAME .005 C12B F21B > F23B C14B 1 0.380204 -0.040712 0.312951 10.50000 0.08929 0.03824 = 0.05988 -0.03170 -0.02952 0.01379 F31B 4 0.384599 -0.121461 0.347517 10.50000 0.11225 0.03220 = 0.06271 -0.02511 -0.03318 0.01381 F32B 4 0.305951 -0.023683 0.267286 10.50000 0.10196 0.04738 = 0.05268 -0.03158 -0.04646 0.02624 F33B 4 0.472693 -0.019312 0.261596 10.50000 0.09565 0.08195 = 0.07328 -0.04648 0.00010 0.00641 SAME .005 C12B F21B > F23B C15B 1 -0.050140 0.258177 0.540763 10.50000 0.03155 0.11858 = 0.03503 -0.02710 -0.00363 0.00491 F44B 4 -0.020169 0.326538 0.549182 10.50000 0.07402 0.11879 = 0.05597 -0.05634 0.00886 0.01365 F45B 4 -0.029667 0.195209 0.603701 10.50000 0.04605 0.12140 = 0.03097 -0.00477 -0.00155 -0.02253 F46B 4 -0.156042 0.264208 0.548158 10.50000 0.03278 0.18198 = 0.04861 -0.04103 -0.00323 0.01567 SAME .005 C12B F21B > F23B C16B 1 0.346412 -0.024843 0.594941 10.50000 0.04281 0.03796 = 0.03499 -0.00064 0.00490 0.01120 F34B 4 0.379148 0.026615 0.625952 10.50000 0.11278 0.04806 = 0.03575 -0.00809 -0.01585 0.01888 F35B 4 0.248505 -0.049874 0.635734 10.50000 0.05394 0.09622 = 0.06628 0.01944 0.02512 0.01601 F36B 4 0.408481 -0.091429 0.613530 10.50000 0.06219 0.03441 = 0.03568 0.00098 -0.01246 0.01685 PART 0 C147 1 -0.061953 0.241133 0.268238 11.00000 0.02892 0.05105 = 0.04354 -0.02612 -0.00861 -0.00131 F41 4 -0.037178 0.307928 0.201454 11.00000 0.07597 0.06179 = 0.05376 -0.00606 -0.03784 -0.00873 F42 4 -0.166719 0.244368 0.288035 11.00000 0.03282 0.14630 = 0.06860 -0.06068 -0.01593 0.00109 F43 4 -0.035609 0.177601 0.243559 11.00000 0.08687 0.05958 = 0.06992 -0.04570 -0.03868 0.01922 ISOR .005 O1S > C1T EADP O1S O1T C1S C1T DFIX 1.450 0.005 RU1 H1Y DFIX 1.5 0.005 O1S C1S O1T C1T PART 1 O1S 8 -0.079413 -0.004649 0.570436 21.00000 0.03933 0.07491 = 0.02477 -0.02253 0.00882 -0.00920 C1S 1 0.032786 0.014051 0.568179 21.00000 0.03933 0.07491 = 0.02477 -0.02253 0.00882 -0.00920 PART 2 O1T 8 -0.048303 -0.000282 0.579875 -21.00000 0.03933 0.07491 = 0.02477 -0.02253 0.00882 -0.00920 C1T 1 0.045353 0.011765 0.511729 -21.00000 0.03933 0.07491 = 0.02477 -0.02253 0.00882 -0.00920 PART 0 H1Y 2 0.631113 0.819978 0.221243 11.00000 0.12521 HKLF 4 REM Mo-RUHCz-100K in P-1 REM wR2 = 0.2028, GooF = S = 1.045, Restrained GooF = 1.067 for all data REM R1 = 0.0705 for 13336 Fo > 4sig(Fo) and 0.0830 for all 16082 data REM 1186 parameters refined using 938 restraints END WGHT 0.1078 9.4559 REM Highest difference peak 1.947, deepest hole -1.427, 1-sigma level 0.110 Q1 1 -0.0813 0.0222 0.5590 11.00000 0.05 1.95 Q2 1 -0.0624 -0.0313 0.5812 11.00000 0.05 1.82 ; _shelx_res_checksum 23290 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 0.70550(2) 0.75192(2) 0.24176(2) 0.02993(11) Uani 1 1 d D . . . . P1 P 0.81545(8) 0.84921(6) 0.14299(6) 0.0302(2) Uani 1 1 d . . . . . P2 P 0.63083(7) 0.70509(6) 0.15745(6) 0.0269(2) Uani 1 1 d . . . . . N1 N 0.7454(3) 0.5398(2) 0.3443(3) 0.0502(10) Uani 1 1 d . . . . . H1 H 0.698475 0.500792 0.353215 0.060 Uiso 1 1 calc R U . . . C1 C 0.8587(4) 0.5303(3) 0.3291(3) 0.0481(11) Uani 1 1 d . . . . . C2 C 0.9163(4) 0.4636(3) 0.3230(3) 0.0533(12) Uani 1 1 d . . . . . H2 H 0.882098 0.413752 0.329322 0.064 Uiso 1 1 calc R U . . . C3 C 1.0243(4) 0.4700(3) 0.3075(3) 0.0514(12) Uani 1 1 d . . . . . H3 H 1.065151 0.423577 0.302122 0.062 Uiso 1 1 calc R U . . . C4 C 1.0788(4) 0.5399(3) 0.2992(3) 0.0559(13) Uani 1 1 d . . . . . H4 H 1.154937 0.541515 0.288716 0.067 Uiso 1 1 calc R U . . . C5 C 1.0162(5) 0.6108(3) 0.3069(3) 0.0542(11) Uani 1 1 d . U . . . H5 H 1.049178 0.660291 0.302827 0.065 Uiso 1 1 calc R U . . . C6 C 0.9039(4) 0.6026(3) 0.3209(3) 0.0477(9) Uani 1 1 d . U . . . C7 C 0.8182(4) 0.6614(3) 0.3303(3) 0.0495(10) Uani 1 1 d . U . . . C8 C 0.8132(5) 0.7410(3) 0.3322(3) 0.0522(12) Uani 1 1 d . . . . . H8 H 0.880219 0.774796 0.314537 0.063 Uiso 1 1 calc R U . . . C9 C 0.7179(5) 0.7761(3) 0.3529(3) 0.0534(13) Uani 1 1 d . . . . . H9 H 0.716644 0.834276 0.352429 0.064 Uiso 1 1 calc R U . . . C10 C 0.6207(4) 0.7354(3) 0.3638(3) 0.0505(12) Uani 1 1 d . . . . . H10 H 0.551712 0.765311 0.371595 0.061 Uiso 1 1 calc R U . . . C11 C 0.6185(4) 0.6568(3) 0.3549(3) 0.0466(11) Uani 1 1 d . . . . . H11 H 0.550047 0.630301 0.356682 0.056 Uiso 1 1 calc R U . . . C12 C 0.7202(5) 0.6183(3) 0.3431(3) 0.0489(10) Uani 1 1 d . U . . . C13 C 0.9079(3) 0.8970(2) 0.1814(2) 0.0334(8) Uani 1 1 d . . . . . C14 C 1.0176(4) 0.8853(3) 0.1683(3) 0.0398(9) Uani 1 1 d . . . . . H14 H 1.047715 0.850297 0.139262 0.048 Uiso 1 1 calc R U . . . C15 C 1.0850(4) 0.9242(3) 0.1973(3) 0.0467(11) Uani 1 1 d . . . . . H15 H 1.160246 0.916112 0.187228 0.056 Uiso 1 1 calc R U . . . C16 C 1.0419(4) 0.9742(3) 0.2403(3) 0.0474(11) Uani 1 1 d . . . . . H16 H 1.087261 1.000634 0.260177 0.057 Uiso 1 1 calc R U . . . C17 C 0.9320(4) 0.9857(3) 0.2546(3) 0.0457(10) Uani 1 1 d . . . . . H17 H 0.902127 1.020059 0.284423 0.055 Uiso 1 1 calc R U . . . C18 C 0.8651(4) 0.9472(3) 0.2253(3) 0.0402(9) Uani 1 1 d . . . . . H18 H 0.789880 0.955369 0.235529 0.048 Uiso 1 1 calc R U . . . C19 C 0.7495(4) 0.9427(3) 0.0868(3) 0.0400(9) Uani 1 1 d . . . . . C20 C 0.8101(4) 1.0136(3) 0.0415(3) 0.0429(10) Uani 1 1 d . . . . . H20 H 0.885339 1.012396 0.039582 0.052 Uiso 1 1 calc R U . . . C21 C 0.7629(4) 1.0859(3) -0.0008(3) 0.0453(10) Uani 1 1 d . . . . . H21 H 0.806338 1.132823 -0.032316 0.054 Uiso 1 1 calc R U . . . C22 C 0.6549(5) 1.0902(3) 0.0025(3) 0.0553(12) Uani 1 1 d . . . . . H22 H 0.623378 1.139063 -0.028348 0.066 Uiso 1 1 calc R U . . . C23 C 0.5912(4) 1.0226(3) 0.0514(4) 0.0555(13) Uani 1 1 d . . . . . H23 H 0.515485 1.025931 0.056095 0.067 Uiso 1 1 calc R U . . . C24 C 0.6383(4) 0.9504(3) 0.0932(3) 0.0458(10) Uani 1 1 d . . . . . H24 H 0.593956 0.904825 0.127053 0.055 Uiso 1 1 calc R U . . . C25 C 0.9083(3) 0.8125(3) 0.0719(2) 0.0336(8) Uani 1 1 d . . . . . C26 C 0.9355(4) 0.8582(3) -0.0091(3) 0.0414(10) Uani 1 1 d . . . . . H26 H 0.902107 0.909931 -0.030521 0.050 Uiso 1 1 calc R U . . . C27 C 1.0113(4) 0.8284(4) -0.0587(3) 0.0522(12) Uani 1 1 d . . . . . H27 H 1.029831 0.859508 -0.114003 0.063 Uiso 1 1 calc R U . . . C28 C 1.0599(4) 0.7530(4) -0.0273(3) 0.0567(14) Uani 1 1 d . . . . . H28 H 1.112566 0.733133 -0.061394 0.068 Uiso 1 1 calc R U . . . C29 C 1.0327(4) 0.7059(3) 0.0534(3) 0.0486(11) Uani 1 1 d . . . . . H29 H 1.066068 0.654089 0.074581 0.058 Uiso 1 1 calc R U . . . C30 C 0.9555(3) 0.7362(3) 0.1028(3) 0.0398(9) Uani 1 1 d . . . . . H30 H 0.935269 0.704339 0.157847 0.048 Uiso 1 1 calc R U . . . C31 C 0.6748(3) 0.7440(2) 0.0484(2) 0.0299(7) Uani 1 1 d . . . . . C32 C 0.7524(3) 0.7062(3) 0.0070(2) 0.0354(8) Uani 1 1 d . . . . . H32 H 0.782943 0.655610 0.035426 0.043 Uiso 1 1 calc R U . . . C33 C 0.7861(3) 0.7407(3) -0.0748(3) 0.0394(9) Uani 1 1 d . . . . . H33 H 0.839326 0.713680 -0.101690 0.047 Uiso 1 1 calc R U . . . C34 C 0.7438(4) 0.8129(3) -0.1170(3) 0.0457(10) Uani 1 1 d . . . . . H34 H 0.766711 0.836166 -0.173204 0.055 Uiso 1 1 calc R U . . . C35 C 0.6675(4) 0.8520(3) -0.0776(3) 0.0513(12) Uani 1 1 d . . . . . H35 H 0.638750 0.903131 -0.106725 0.062 Uiso 1 1 calc R U . . . C36 C 0.6319(4) 0.8172(3) 0.0049(3) 0.0445(10) Uani 1 1 d . . . . . H36 H 0.577739 0.844085 0.031234 0.053 Uiso 1 1 calc R U . . . C37 C 0.4848(3) 0.7193(2) 0.1660(2) 0.0321(8) Uani 1 1 d . . . . . C38 C 0.4316(3) 0.6948(2) 0.1173(3) 0.0384(9) Uani 1 1 d . . . . . H38 H 0.471405 0.674364 0.077915 0.046 Uiso 1 1 calc R U . . . C39 C 0.3202(4) 0.7003(3) 0.1263(3) 0.0470(11) Uani 1 1 d . . . . . H39 H 0.284102 0.682756 0.093676 0.056 Uiso 1 1 calc R U . . . C40 C 0.2626(4) 0.7313(3) 0.1828(3) 0.0525(12) Uani 1 1 d . . . . . H40 H 0.186838 0.735661 0.188290 0.063 Uiso 1 1 calc R U . . . C41 C 0.3138(4) 0.7561(3) 0.2311(3) 0.0506(12) Uani 1 1 d . . . . . H41 H 0.273533 0.777515 0.269672 0.061 Uiso 1 1 calc R U . . . C42 C 0.4257(3) 0.7496(3) 0.2232(3) 0.0392(9) Uani 1 1 d . . . . . H42 H 0.461180 0.765943 0.256932 0.047 Uiso 1 1 calc R U . . . C43 C 0.6441(3) 0.5925(2) 0.1829(2) 0.0298(7) Uani 1 1 d . . . . . C44 C 0.5554(3) 0.5396(2) 0.2152(2) 0.0338(8) Uani 1 1 d . . . . . H44 H 0.485698 0.561753 0.224034 0.041 Uiso 1 1 calc R U . . . C45 C 0.5686(4) 0.4549(3) 0.2343(3) 0.0412(10) Uani 1 1 d . . . . . H45 H 0.507977 0.419421 0.256827 0.049 Uiso 1 1 calc R U . . . C46 C 0.6696(4) 0.4218(3) 0.2209(3) 0.0427(10) Uani 1 1 d . . . . . H46 H 0.677905 0.363872 0.232713 0.051 Uiso 1 1 calc R U . . . C47 C 0.7585(4) 0.4731(3) 0.1903(3) 0.0416(10) Uani 1 1 d . . . . . H47 H 0.827816 0.450523 0.180768 0.050 Uiso 1 1 calc R U . . . C48 C 0.7460(3) 0.5576(3) 0.1737(3) 0.0357(8) Uani 1 1 d . . . . . H48 H 0.807520 0.592171 0.155762 0.043 Uiso 1 1 calc R U . . . B1 B 0.2999(3) 0.2391(2) 0.3558(2) 0.0231(7) Uani 1 1 d . . . . . C111 C 0.3555(3) 0.2929(2) 0.3971(2) 0.0225(6) Uani 1 1 d . . . . . C112 C 0.4580(3) 0.2729(2) 0.4166(2) 0.0230(6) Uani 1 1 d . . . . . H112 H 0.490177 0.222436 0.414193 0.028 Uiso 1 1 calc R U . . . C113 C 0.5136(3) 0.3251(2) 0.4394(2) 0.0242(7) Uani 1 1 d . . . . . C114 C 0.4691(3) 0.3992(2) 0.4447(2) 0.0253(7) Uani 1 1 d . . . . . H114 H 0.507266 0.434852 0.459933 0.030 Uiso 1 1 calc R U . . . C115 C 0.3679(3) 0.4195(2) 0.4271(2) 0.0253(7) Uani 1 1 d . . . . . C116 C 0.3119(3) 0.3677(2) 0.4035(2) 0.0237(7) Uani 1 1 d . . . . . H116 H 0.242570 0.383571 0.391506 0.028 Uiso 1 1 calc R U . . . C121 C 0.3563(3) 0.2797(2) 0.2620(2) 0.0267(7) Uani 1 1 d . . . . . C122 C 0.3149(3) 0.3493(2) 0.2089(2) 0.0314(8) Uani 1 1 d . . . . . H122 H 0.248077 0.371049 0.226645 0.038 Uiso 1 1 calc R U . . . C123 C 0.3686(4) 0.3876(3) 0.1309(3) 0.0427(10) Uani 1 1 d . . . . . C124 C 0.4652(4) 0.3590(3) 0.1032(3) 0.0465(11) Uani 1 1 d . . . . . H124 H 0.501217 0.385213 0.049780 0.056 Uiso 1 1 calc R U . . . C125 C 0.5097(3) 0.2915(3) 0.1538(3) 0.0451(11) Uani 1 1 d . . . . . C126 C 0.4562(3) 0.2524(3) 0.2319(2) 0.0334(8) Uani 1 1 d . . . . . H126 H 0.488337 0.205817 0.265682 0.040 Uiso 1 1 calc R U . . . C131 C 0.3250(3) 0.1399(2) 0.3917(2) 0.0260(7) Uani 1 1 d . . . . . C132 C 0.3377(3) 0.0902(2) 0.3436(3) 0.0359(9) Uani 1 1 d . . . . . H132 H 0.334209 0.115119 0.288532 0.043 Uiso 1 1 calc R U . . . C133 C 0.3554(4) 0.0055(3) 0.3740(3) 0.0423(10) Uani 1 1 d . . . . . C134 C 0.3568(4) -0.0335(2) 0.4541(3) 0.0397(9) Uani 1 1 d . . . . . H134 H 0.367289 -0.091448 0.475028 0.048 Uiso 1 1 calc R U . . . C135 C 0.3422(3) 0.0143(2) 0.5041(2) 0.0315(8) Uani 1 1 d . . . . . C136 C 0.3273(3) 0.0996(2) 0.4726(2) 0.0276(7) Uani 1 1 d . . . . . H136 H 0.318583 0.131072 0.507220 0.033 Uiso 1 1 calc R U . . . C141 C 0.1697(3) 0.24581(19) 0.3717(2) 0.0234(7) Uani 1 1 d . . . . . C142 C 0.1091(3) 0.2425(2) 0.3162(2) 0.0251(7) Uani 1 1 d . . . . . H142 H 0.145462 0.241169 0.265639 0.030 Uiso 1 1 calc R U . . . C143 C -0.0031(3) 0.2412(2) 0.3324(2) 0.0276(7) Uani 1 1 d . . . . . C144 C -0.0590(3) 0.2420(2) 0.4060(2) 0.0331(8) Uani 1 1 d . . . . . H144 H -0.135128 0.240722 0.417548 0.040 Uiso 1 1 calc R U . . . C145 C -0.0012(3) 0.2446(3) 0.4616(2) 0.0353(8) Uani 1 1 d . . . . . C146 C 0.1108(3) 0.2469(2) 0.4448(2) 0.0285(7) Uani 1 1 d . . . . . H146 H 0.148098 0.249237 0.484556 0.034 Uiso 1 1 calc R U . . . C117 C 0.6227(3) 0.3023(2) 0.4594(2) 0.0296(8) Uani 1 1 d . . . . . F11 F 0.3696(2) 0.53662(18) 0.4658(2) 0.0608(9) Uani 1 1 d . . . . . F12 F 0.2158(2) 0.49194(16) 0.46605(18) 0.0472(6) Uani 1 1 d . . . . . F13 F 0.3172(2) 0.55456(15) 0.35621(17) 0.0490(6) Uani 1 1 d . . . . . C118 C 0.3171(3) 0.5002(2) 0.4293(2) 0.0312(8) Uani 1 1 d . . . . . F14 F 0.69379(18) 0.36386(14) 0.42251(16) 0.0409(6) Uani 1 1 d . . . . . F15 F 0.6232(2) 0.2836(2) 0.53702(16) 0.0558(8) Uani 1 1 d . . . . . F16 F 0.66491(19) 0.23795(16) 0.4392(2) 0.0533(8) Uani 1 1 d . . . . . C12A C 0.3199(8) 0.4620(7) 0.0761(7) 0.060(2) Uani 0.5 1 d D U P A 1 F21A F 0.3318(8) 0.5309(8) 0.0906(9) 0.071(2) Uani 0.5 1 d D U P A 1 F22A F 0.2158(8) 0.4523(6) 0.0805(6) 0.065(2) Uani 0.5 1 d D U P A 1 F23A F 0.3670(11) 0.4766(13) 0.0002(8) 0.077(3) Uani 0.5 1 d D U P A 1 C13A C 0.6158(7) 0.2414(5) 0.1325(4) 0.063(2) Uani 0.5 1 d D U P B 1 F24A F 0.6520(7) 0.2709(6) 0.0544(4) 0.093(2) Uani 0.5 1 d D U P B 1 F25A F 0.6939(10) 0.2494(7) 0.1688(5) 0.070(2) Uani 0.5 1 d D U P B 1 F26A F 0.6065(6) 0.1602(5) 0.1498(5) 0.092(2) Uani 0.5 1 d D U P B 1 C14A C 0.3744(7) -0.0396(6) 0.3166(6) 0.064(2) Uani 0.5 1 d D U P C 1 F31A F 0.4345(8) -0.0004(6) 0.2459(6) 0.082(2) Uani 0.5 1 d D U P C 1 F32A F 0.2833(7) -0.0583(6) 0.3015(7) 0.097(3) Uani 0.5 1 d D U P C 1 F33A F 0.4255(8) -0.1097(6) 0.3455(7) 0.069(2) Uani 0.5 1 d D U P C 1 C15A C -0.0640(5) 0.2415(5) 0.5404(6) 0.053(2) Uani 0.5 1 d D U P D 1 F44A F -0.0902(7) 0.3171(4) 0.5409(4) 0.081(2) Uani 0.5 1 d D U P D 1 F45A F -0.0076(8) 0.2075(7) 0.5983(10) 0.071(3) Uani 0.5 1 d D U P D 1 F46A F -0.1564(4) 0.2004(5) 0.5634(4) 0.0635(17) Uani 0.5 1 d D U P D 1 C16A C 0.3350(8) -0.0301(7) 0.5879(7) 0.0370(19) Uani 0.5 1 d D U P E 1 F34A F 0.3372(6) 0.0196(6) 0.6296(8) 0.0432(17) Uani 0.5 1 d D U P E 1 F35A F 0.2463(7) -0.0757(5) 0.6215(6) 0.0452(16) Uani 0.5 1 d D U P E 1 F36A F 0.4164(9) -0.0824(9) 0.6019(14) 0.039(3) Uani 0.5 1 d D U P E 1 C12B C 0.3231(9) 0.4646(7) 0.0786(8) 0.064(2) Uani 0.5 1 d D U P A 2 F21B F 0.3722(9) 0.5294(9) 0.0804(9) 0.077(3) Uani 0.5 1 d D U P A 2 F22B F 0.2183(8) 0.4730(8) 0.1009(7) 0.100(4) Uani 0.5 1 d D U P A 2 F23B F 0.3395(10) 0.4715(11) 0.0018(8) 0.069(2) Uani 0.5 1 d D U P A 2 C13B C 0.6158(6) 0.2671(4) 0.1227(4) 0.0494(19) Uani 0.5 1 d D U P B 2 F24B F 0.6775(5) 0.3272(4) 0.0682(4) 0.0698(18) Uani 0.5 1 d D U P B 2 F25B F 0.6701(9) 0.2298(6) 0.1813(4) 0.058(2) Uani 0.5 1 d D U P B 2 F26B F 0.6074(5) 0.2116(5) 0.0883(4) 0.0650(16) Uani 0.5 1 d D U P B 2 C14B C 0.3802(7) -0.0407(5) 0.3130(5) 0.057(2) Uani 0.5 1 d D U P C 2 F31B F 0.3846(8) -0.1215(5) 0.3475(7) 0.065(2) Uani 0.5 1 d D U P C 2 F32B F 0.3060(6) -0.0237(4) 0.2673(4) 0.0600(17) Uani 0.5 1 d D U P C 2 F33B F 0.4727(6) -0.0193(6) 0.2616(7) 0.081(2) Uani 0.5 1 d D U P C 2 C15B C -0.0501(6) 0.2582(5) 0.5408(6) 0.062(2) Uani 0.5 1 d D U P D 2 F44B F -0.0202(6) 0.3265(5) 0.5492(4) 0.0795(18) Uani 0.5 1 d D U P D 2 F45B F -0.0297(9) 0.1952(6) 0.6037(11) 0.072(3) Uani 0.5 1 d D U P D 2 F46B F -0.1560(5) 0.2642(7) 0.5482(5) 0.089(2) Uani 0.5 1 d D U P D 2 C16B C 0.3464(9) -0.0248(8) 0.5949(7) 0.044(2) Uani 0.5 1 d D U P E 2 F34B F 0.3791(8) 0.0266(7) 0.6260(8) 0.068(3) Uani 0.5 1 d D U P E 2 F35B F 0.2485(8) -0.0499(7) 0.6357(7) 0.091(3) Uani 0.5 1 d D U P E 2 F36B F 0.4085(10) -0.0914(9) 0.6135(15) 0.048(3) Uani 0.5 1 d D U P E 2 C147 C -0.0620(3) 0.2411(3) 0.2682(3) 0.0382(9) Uani 1 1 d . . . . . F41 F -0.0372(3) 0.3079(2) 0.20145(19) 0.0633(8) Uani 1 1 d . . . . . F42 F -0.1667(2) 0.2444(3) 0.2880(2) 0.0752(11) Uani 1 1 d . . . . . F43 F -0.0356(3) 0.1776(2) 0.2436(2) 0.0632(9) Uani 1 1 d . . . . . O1S O -0.0794(5) -0.0046(6) 0.5704(4) 0.0466(10) Uani 0.583(7) 1 d D U P F 1 C1S C 0.0328(5) 0.0141(6) 0.5682(4) 0.0466(10) Uani 0.583(7) 1 d D U P F 1 O1T O -0.0483(7) -0.0003(8) 0.5799(5) 0.0466(10) Uani 0.417(7) 1 d D U P F 2 C1T C 0.0454(8) 0.0118(8) 0.5117(6) 0.0466(10) Uani 0.417(7) 1 d D U P F 2 H1Y H 0.631(5) 0.820(3) 0.221(5) 0.13(3) Uiso 1 1 d D . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.03122(18) 0.03256(18) 0.02555(17) -0.01342(13) 0.00185(12) 0.00131(12) P1 0.0342(5) 0.0294(5) 0.0278(5) -0.0094(4) -0.0078(4) -0.0014(4) P2 0.0275(5) 0.0241(4) 0.0264(4) -0.0083(4) 0.0010(3) 0.0003(3) N1 0.051(2) 0.039(2) 0.053(2) -0.0105(18) -0.0006(19) -0.0049(17) C1 0.051(3) 0.052(3) 0.037(2) -0.007(2) -0.012(2) -0.004(2) C2 0.052(3) 0.057(3) 0.052(3) -0.018(2) -0.012(2) -0.003(2) C3 0.054(3) 0.045(3) 0.053(3) -0.010(2) -0.019(2) 0.004(2) C4 0.045(3) 0.062(3) 0.054(3) -0.004(2) -0.021(2) -0.004(2) C5 0.073(3) 0.046(2) 0.040(2) -0.0036(19) -0.017(2) -0.015(2) C6 0.064(2) 0.047(2) 0.0261(17) -0.0043(16) -0.0119(17) 0.0051(18) C7 0.066(2) 0.052(2) 0.0222(17) -0.0037(16) -0.0056(17) 0.0026(18) C8 0.070(3) 0.061(3) 0.027(2) -0.014(2) -0.011(2) -0.009(3) C9 0.085(4) 0.051(3) 0.025(2) -0.0167(19) 0.001(2) -0.012(3) C10 0.062(3) 0.050(3) 0.030(2) -0.016(2) 0.015(2) 0.003(2) C11 0.054(3) 0.041(2) 0.033(2) -0.0033(18) 0.0072(19) -0.011(2) C12 0.077(3) 0.038(2) 0.0238(18) -0.0073(16) 0.0022(19) 0.0040(19) C13 0.038(2) 0.034(2) 0.0277(18) -0.0095(16) -0.0083(16) -0.0030(16) C14 0.042(2) 0.046(2) 0.039(2) -0.0223(19) -0.0131(18) 0.0041(18) C15 0.040(2) 0.057(3) 0.053(3) -0.026(2) -0.018(2) 0.001(2) C16 0.060(3) 0.047(3) 0.041(2) -0.016(2) -0.017(2) -0.011(2) C17 0.055(3) 0.044(2) 0.043(2) -0.022(2) -0.007(2) -0.004(2) C18 0.043(2) 0.040(2) 0.039(2) -0.0175(18) -0.0031(18) -0.0028(18) C19 0.040(2) 0.043(2) 0.041(2) -0.0194(19) -0.0115(18) 0.0036(18) C20 0.043(2) 0.038(2) 0.043(2) -0.0077(19) -0.0088(19) 0.0001(18) C21 0.055(3) 0.033(2) 0.043(2) -0.0096(18) -0.002(2) -0.0011(19) C22 0.061(3) 0.040(2) 0.061(3) -0.010(2) -0.018(3) 0.007(2) C23 0.048(3) 0.046(3) 0.071(3) -0.018(2) -0.016(2) 0.012(2) C24 0.041(2) 0.040(2) 0.051(3) -0.012(2) -0.004(2) 0.0031(18) C25 0.033(2) 0.044(2) 0.0272(18) -0.0171(17) -0.0024(15) -0.0075(16) C26 0.050(3) 0.046(2) 0.031(2) -0.0158(18) -0.0025(18) -0.0124(19) C27 0.055(3) 0.067(3) 0.037(2) -0.025(2) 0.005(2) -0.020(2) C28 0.035(2) 0.095(4) 0.054(3) -0.049(3) 0.006(2) -0.008(2) C29 0.035(2) 0.069(3) 0.053(3) -0.035(3) -0.011(2) 0.006(2) C30 0.035(2) 0.056(3) 0.034(2) -0.0223(19) -0.0058(17) 0.0020(18) C31 0.0339(19) 0.0285(18) 0.0270(18) -0.0098(15) -0.0032(15) -0.0033(14) C32 0.0292(19) 0.043(2) 0.036(2) -0.0177(18) -0.0025(16) -0.0005(16) C33 0.036(2) 0.052(2) 0.036(2) -0.0243(19) -0.0002(17) -0.0028(18) C34 0.053(3) 0.054(3) 0.029(2) -0.0158(19) 0.0002(19) -0.005(2) C35 0.060(3) 0.051(3) 0.034(2) -0.006(2) -0.008(2) 0.012(2) C36 0.052(3) 0.043(2) 0.034(2) -0.0116(19) -0.0031(19) 0.009(2) C37 0.0262(18) 0.0247(17) 0.039(2) -0.0053(15) -0.0019(15) 0.0018(14) C38 0.035(2) 0.0305(19) 0.046(2) -0.0096(17) -0.0076(18) 0.0050(16) C39 0.037(2) 0.040(2) 0.059(3) -0.009(2) -0.014(2) 0.0009(18) C40 0.029(2) 0.047(3) 0.067(3) -0.004(2) -0.004(2) 0.0043(18) C41 0.034(2) 0.047(3) 0.057(3) -0.010(2) 0.004(2) 0.0121(19) C42 0.035(2) 0.034(2) 0.041(2) -0.0081(17) 0.0007(17) 0.0057(16) C43 0.0334(19) 0.0272(17) 0.0282(18) -0.0097(14) -0.0046(15) 0.0021(14) C44 0.037(2) 0.0280(18) 0.0304(19) -0.0048(15) -0.0022(16) 0.0023(15) C45 0.052(3) 0.029(2) 0.036(2) -0.0027(17) -0.0083(19) -0.0069(18) C46 0.063(3) 0.0271(19) 0.041(2) -0.0121(17) -0.019(2) 0.0101(19) C47 0.046(2) 0.038(2) 0.046(2) -0.0206(19) -0.015(2) 0.0144(18) C48 0.035(2) 0.034(2) 0.040(2) -0.0154(17) -0.0075(17) 0.0059(16) B1 0.0221(18) 0.0219(17) 0.0264(19) -0.0091(15) -0.0060(14) 0.0023(14) C111 0.0232(16) 0.0215(15) 0.0218(15) -0.0065(13) -0.0029(12) -0.0009(12) C112 0.0212(15) 0.0216(15) 0.0238(16) -0.0070(13) -0.0003(12) -0.0004(12) C113 0.0203(16) 0.0270(17) 0.0216(16) -0.0051(13) 0.0001(12) -0.0030(13) C114 0.0258(17) 0.0263(17) 0.0252(17) -0.0100(14) -0.0050(13) -0.0019(13) C115 0.0284(17) 0.0237(16) 0.0256(17) -0.0099(13) -0.0071(14) 0.0020(13) C116 0.0234(16) 0.0242(16) 0.0255(16) -0.0094(13) -0.0078(13) 0.0025(13) C121 0.0243(17) 0.0303(17) 0.0292(18) -0.0146(15) -0.0041(14) -0.0034(13) C122 0.0346(19) 0.0264(17) 0.0332(19) -0.0095(15) -0.0053(15) -0.0072(14) C123 0.050(3) 0.040(2) 0.033(2) -0.0041(18) -0.0049(19) -0.0183(19) C124 0.049(3) 0.059(3) 0.028(2) -0.011(2) 0.0022(18) -0.023(2) C125 0.033(2) 0.069(3) 0.040(2) -0.031(2) 0.0033(18) -0.011(2) C126 0.0305(19) 0.043(2) 0.0318(19) -0.0211(17) -0.0043(15) 0.0016(16) C131 0.0196(15) 0.0218(16) 0.0368(19) -0.0094(14) -0.0076(14) 0.0027(12) C132 0.045(2) 0.0270(18) 0.043(2) -0.0148(17) -0.0241(19) 0.0085(16) C133 0.056(3) 0.0272(19) 0.052(3) -0.0185(19) -0.024(2) 0.0111(18) C134 0.043(2) 0.0225(18) 0.054(3) -0.0110(17) -0.015(2) 0.0069(16) C135 0.0240(17) 0.0266(18) 0.037(2) -0.0056(15) -0.0010(15) 0.0048(14) C136 0.0206(16) 0.0253(17) 0.0330(19) -0.0090(14) 0.0016(14) 0.0024(13) C141 0.0244(16) 0.0159(14) 0.0287(17) -0.0065(13) -0.0053(13) 0.0023(12) C142 0.0233(16) 0.0238(16) 0.0306(18) -0.0130(14) -0.0039(13) 0.0002(12) C143 0.0244(17) 0.0269(17) 0.0340(19) -0.0128(15) -0.0069(14) 0.0003(13) C144 0.0229(17) 0.036(2) 0.038(2) -0.0117(17) -0.0038(15) 0.0038(14) C145 0.0279(19) 0.047(2) 0.0270(19) -0.0105(17) -0.0019(15) 0.0050(16) C146 0.0255(17) 0.0339(19) 0.0249(17) -0.0080(14) -0.0074(14) 0.0061(14) C117 0.0223(17) 0.0266(17) 0.036(2) -0.0072(15) -0.0028(14) -0.0029(13) F11 0.0640(18) 0.0546(17) 0.101(2) -0.0581(17) -0.0525(18) 0.0259(14) F12 0.0395(14) 0.0406(14) 0.0634(17) -0.0269(13) -0.0003(12) 0.0102(11) F13 0.0646(17) 0.0282(12) 0.0491(15) -0.0075(11) -0.0132(13) 0.0122(11) C118 0.0329(19) 0.0287(18) 0.040(2) -0.0177(16) -0.0165(16) 0.0045(14) F14 0.0236(11) 0.0329(12) 0.0611(16) -0.0085(11) -0.0073(10) -0.0078(9) F15 0.0284(12) 0.089(2) 0.0381(14) -0.0046(14) -0.0125(11) 0.0072(13) F16 0.0233(11) 0.0413(14) 0.108(2) -0.0407(15) -0.0173(13) 0.0079(10) C12A 0.081(4) 0.042(4) 0.046(4) 0.003(3) -0.014(4) -0.019(4) F21A 0.109(6) 0.036(3) 0.072(5) -0.012(3) -0.038(5) 0.006(4) F22A 0.078(4) 0.043(4) 0.063(4) 0.006(3) -0.031(3) -0.005(3) F23A 0.104(6) 0.075(5) 0.039(3) 0.005(3) -0.017(4) -0.035(5) C13A 0.045(4) 0.096(5) 0.058(4) -0.048(4) 0.012(3) -0.007(4) F24A 0.079(5) 0.140(6) 0.051(3) -0.038(4) 0.020(3) 0.005(5) F25A 0.042(5) 0.108(6) 0.074(4) -0.056(4) 0.001(4) 0.006(4) F26A 0.069(4) 0.098(4) 0.112(5) -0.064(4) 0.026(4) 0.001(4) C14A 0.096(4) 0.044(4) 0.063(4) -0.027(4) -0.028(4) 0.015(4) F31A 0.141(6) 0.052(4) 0.052(4) -0.024(3) -0.010(4) 0.018(4) F32A 0.109(5) 0.095(6) 0.116(6) -0.063(5) -0.042(5) 0.007(4) F33A 0.113(6) 0.046(4) 0.064(4) -0.037(3) -0.032(5) 0.027(4) C15A 0.027(3) 0.106(5) 0.033(3) -0.032(3) -0.004(3) 0.007(3) F44A 0.082(5) 0.106(4) 0.057(4) -0.050(3) 0.016(4) 0.018(4) F45A 0.029(4) 0.151(6) 0.024(4) -0.017(4) -0.002(3) -0.008(4) F46A 0.026(2) 0.123(5) 0.034(3) -0.024(4) 0.012(2) -0.012(3) C16A 0.041(4) 0.033(3) 0.032(4) -0.010(3) 0.002(3) 0.008(3) F34A 0.060(4) 0.037(3) 0.030(3) -0.014(2) -0.002(4) 0.013(3) F35A 0.042(3) 0.043(4) 0.038(3) -0.006(3) 0.009(2) -0.004(3) F36A 0.043(3) 0.037(4) 0.027(5) -0.003(4) -0.004(3) 0.017(3) C12B 0.081(4) 0.045(4) 0.048(4) 0.007(4) -0.009(4) -0.015(4) F21B 0.114(6) 0.052(4) 0.060(4) -0.013(3) -0.013(5) -0.017(5) F22B 0.077(4) 0.077(6) 0.089(6) 0.035(5) -0.003(4) 0.009(4) F23B 0.102(6) 0.051(4) 0.054(4) -0.004(3) -0.039(4) -0.010(5) C13B 0.036(3) 0.076(4) 0.045(4) -0.039(3) 0.006(3) -0.002(3) F24B 0.040(3) 0.074(4) 0.069(4) -0.014(3) 0.031(3) 0.002(3) F25B 0.030(4) 0.086(5) 0.054(3) -0.026(3) 0.003(3) 0.012(3) F26B 0.060(4) 0.088(4) 0.067(4) -0.060(3) 0.001(3) 0.011(3) C14B 0.089(4) 0.038(3) 0.060(4) -0.032(3) -0.030(3) 0.014(4) F31B 0.112(6) 0.032(3) 0.063(4) -0.025(3) -0.033(4) 0.014(4) F32B 0.102(4) 0.047(4) 0.053(4) -0.032(3) -0.046(3) 0.026(3) F33B 0.096(5) 0.082(5) 0.073(5) -0.046(4) 0.000(4) 0.006(4) C15B 0.032(3) 0.119(5) 0.035(4) -0.027(4) -0.004(3) 0.005(4) F44B 0.074(4) 0.119(4) 0.056(3) -0.056(3) 0.009(4) 0.014(4) F45B 0.046(5) 0.121(5) 0.031(4) -0.005(3) -0.002(4) -0.023(4) F46B 0.033(3) 0.182(7) 0.049(4) -0.041(5) -0.003(3) 0.016(4) C16B 0.043(4) 0.038(4) 0.035(4) -0.001(3) 0.005(3) 0.011(3) F34B 0.113(7) 0.048(4) 0.036(4) -0.008(3) -0.016(6) 0.019(5) F35B 0.054(4) 0.096(7) 0.066(6) 0.019(5) 0.025(4) 0.016(4) F36B 0.062(5) 0.034(4) 0.036(7) 0.001(4) -0.012(4) 0.017(4) C147 0.0289(19) 0.051(2) 0.044(2) -0.026(2) -0.0086(17) -0.0013(17) F41 0.076(2) 0.0618(18) 0.0538(18) -0.0061(14) -0.0378(16) -0.0087(16) F42 0.0328(15) 0.146(3) 0.069(2) -0.061(2) -0.0159(14) 0.0011(17) F43 0.087(2) 0.0596(18) 0.070(2) -0.0457(16) -0.0387(18) 0.0192(16) O1S 0.039(2) 0.0749(19) 0.0248(14) -0.0225(14) 0.0088(15) -0.0092(19) C1S 0.039(2) 0.0749(19) 0.0248(14) -0.0225(14) 0.0088(15) -0.0092(19) O1T 0.039(2) 0.0749(19) 0.0248(14) -0.0225(14) 0.0088(15) -0.0092(19) C1T 0.039(2) 0.0749(19) 0.0248(14) -0.0225(14) 0.0088(15) -0.0092(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 C10 Ru1 C9 37.1(2) . . ? C10 Ru1 C11 37.14(18) . . ? C9 Ru1 C11 66.63(18) . . ? C10 Ru1 P1 136.66(14) . . ? C9 Ru1 P1 103.87(13) . . ? C11 Ru1 P1 168.93(14) . . ? C10 Ru1 C8 64.8(2) . . ? C9 Ru1 C8 35.1(2) . . ? C11 Ru1 C8 77.15(19) . . ? P1 Ru1 C8 91.80(14) . . ? C10 Ru1 P2 120.77(15) . . ? C9 Ru1 P2 157.87(15) . . ? C11 Ru1 P2 93.86(13) . . ? P1 Ru1 P2 96.46(4) . . ? C8 Ru1 P2 154.13(14) . . ? C10 Ru1 C12 62.86(17) . . ? C9 Ru1 C12 73.48(18) . . ? C11 Ru1 C12 35.27(18) . . ? P1 Ru1 C12 138.57(14) . . ? C8 Ru1 C12 61.81(19) . . ? P2 Ru1 C12 96.94(13) . . ? C10 Ru1 C7 74.12(19) . . ? C9 Ru1 C7 61.53(19) . . ? C11 Ru1 C7 63.89(18) . . ? P1 Ru1 C7 107.07(13) . . ? C8 Ru1 C7 33.80(18) . . ? P2 Ru1 C7 120.57(13) . . ? C12 Ru1 C7 34.28(18) . . ? C10 Ru1 H1Y 83(4) . . ? C9 Ru1 H1Y 91(4) . . ? C11 Ru1 H1Y 106(3) . . ? P1 Ru1 H1Y 80(3) . . ? C8 Ru1 H1Y 121(3) . . ? P2 Ru1 H1Y 84(3) . . ? C12 Ru1 H1Y 141(3) . . ? C7 Ru1 H1Y 152(4) . . ? C25 P1 C19 108.5(2) . . ? C25 P1 C13 101.54(18) . . ? C19 P1 C13 99.16(19) . . ? C25 P1 Ru1 116.25(14) . . ? C19 P1 Ru1 115.97(15) . . ? C13 P1 Ru1 113.20(13) . . ? C31 P2 C43 103.01(17) . . ? C31 P2 C37 101.08(18) . . ? C43 P2 C37 102.05(17) . . ? C31 P2 Ru1 122.21(12) . . ? C43 P2 Ru1 111.67(13) . . ? C37 P2 Ru1 114.36(14) . . ? C12 N1 C1 109.9(4) . . ? C12 N1 H1 125.0 . . ? C1 N1 H1 125.0 . . ? C2 C1 C6 123.3(5) . . ? C2 C1 N1 128.8(5) . . ? C6 C1 N1 107.9(5) . . ? C1 C2 C3 117.7(5) . . ? C1 C2 H2 121.1 . . ? C3 C2 H2 121.1 . . ? C2 C3 C4 124.0(5) . . ? C2 C3 H3 118.0 . . ? C4 C3 H3 118.0 . . ? C3 C4 C5 117.8(5) . . ? C3 C4 H4 121.1 . . ? C5 C4 H4 121.1 . . ? C6 C5 C4 116.7(5) . . ? C6 C5 H5 121.7 . . ? C4 C5 H5 121.7 . . ? C1 C6 C5 120.5(5) . . ? C1 C6 C7 108.6(5) . . ? C5 C6 C7 130.8(5) . . ? C8 C7 C12 118.8(5) . . ? C8 C7 C6 135.7(5) . . ? C12 C7 C6 105.4(4) . . ? C8 C7 Ru1 67.1(3) . . ? C12 C7 Ru1 72.3(3) . . ? C6 C7 Ru1 134.1(3) . . ? C9 C8 C7 121.5(5) . . ? C9 C8 Ru1 70.2(3) . . ? C7 C8 Ru1 79.1(3) . . ? C9 C8 H8 119.2 . . ? C7 C8 H8 119.2 . . ? Ru1 C8 H8 119.2 . . ? C8 C9 C10 120.2(5) . . ? C8 C9 Ru1 74.7(3) . . ? C10 C9 Ru1 70.0(3) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? Ru1 C9 H9 119.6 . . ? C9 C10 C11 121.6(5) . . ? C9 C10 Ru1 72.9(3) . . ? C11 C10 Ru1 74.3(2) . . ? C9 C10 H10 119.0 . . ? C11 C10 H10 119.0 . . ? Ru1 C10 H10 119.0 . . ? C10 C11 C12 115.8(5) . . ? C10 C11 Ru1 68.6(2) . . ? C12 C11 Ru1 78.3(3) . . ? C10 C11 H11 122.1 . . ? C12 C11 H11 122.1 . . ? Ru1 C11 H11 122.1 . . ? N1 C12 C11 130.6(5) . . ? N1 C12 C7 108.0(5) . . ? C11 C12 C7 121.3(4) . . ? N1 C12 Ru1 136.4(3) . . ? C11 C12 Ru1 66.5(2) . . ? C7 C12 Ru1 73.5(3) . . ? C14 C13 C18 118.6(4) . . ? C14 C13 P1 123.1(3) . . ? C18 C13 P1 118.3(3) . . ? C13 C14 C15 121.1(4) . . ? C13 C14 H14 119.4 . . ? C15 C14 H14 119.4 . . ? C16 C15 C14 119.8(4) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C15 C16 C17 119.7(4) . . ? C15 C16 H16 120.2 . . ? C17 C16 H16 120.2 . . ? C16 C17 C18 120.4(4) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C13 C18 C17 120.4(4) . . ? C13 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C20 C19 C24 116.6(4) . . ? C20 C19 P1 119.7(3) . . ? C24 C19 P1 123.3(4) . . ? C21 C20 C19 121.4(4) . . ? C21 C20 H20 119.3 . . ? C19 C20 H20 119.3 . . ? C22 C21 C20 120.6(4) . . ? C22 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C21 C22 C23 119.5(5) . . ? C21 C22 H22 120.2 . . ? C23 C22 H22 120.2 . . ? C24 C23 C22 119.8(5) . . ? C24 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? C23 C24 C19 121.8(5) . . ? C23 C24 H24 119.1 . . ? C19 C24 H24 119.1 . . ? C30 C25 C26 120.0(4) . . ? C30 C25 P1 116.7(3) . . ? C26 C25 P1 123.3(3) . . ? C27 C26 C25 120.0(5) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C28 C27 C26 119.9(5) . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.1 . . ? C27 C28 C29 120.9(5) . . ? C27 C28 H28 119.6 . . ? C29 C28 H28 119.6 . . ? C28 C29 C30 118.8(5) . . ? C28 C29 H29 120.6 . . ? C30 C29 H29 120.6 . . ? C25 C30 C29 120.4(4) . . ? C25 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? C36 C31 C32 117.6(4) . . ? C36 C31 P2 118.3(3) . . ? C32 C31 P2 124.0(3) . . ? C33 C32 C31 121.4(4) . . ? C33 C32 H32 119.3 . . ? C31 C32 H32 119.3 . . ? C34 C33 C32 120.6(4) . . ? C34 C33 H33 119.7 . . ? C32 C33 H33 119.7 . . ? C33 C34 C35 119.4(4) . . ? C33 C34 H34 120.3 . . ? C35 C34 H34 120.3 . . ? C34 C35 C36 120.5(4) . . ? C34 C35 H35 119.7 . . ? C36 C35 H35 119.7 . . ? C31 C36 C35 120.5(4) . . ? C31 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C42 C37 C38 119.4(4) . . ? C42 C37 P2 121.2(3) . . ? C38 C37 P2 119.4(3) . . ? C37 C38 C39 120.3(4) . . ? C37 C38 H38 119.9 . . ? C39 C38 H38 119.9 . . ? C40 C39 C38 119.8(5) . . ? C40 C39 H39 120.1 . . ? C38 C39 H39 120.1 . . ? C41 C40 C39 120.7(4) . . ? C41 C40 H40 119.7 . . ? C39 C40 H40 119.7 . . ? C40 C41 C42 119.8(5) . . ? C40 C41 H41 120.1 . . ? C42 C41 H41 120.1 . . ? C37 C42 C41 120.1(5) . . ? C37 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C48 C43 C44 118.3(4) . . ? C48 C43 P2 119.6(3) . . ? C44 C43 P2 122.0(3) . . ? C45 C44 C43 120.4(4) . . ? C45 C44 H44 119.8 . . ? C43 C44 H44 119.8 . . ? C46 C45 C44 120.4(4) . . ? C46 C45 H45 119.8 . . ? C44 C45 H45 119.8 . . ? C45 C46 C47 119.9(4) . . ? C45 C46 H46 120.0 . . ? C47 C46 H46 120.0 . . ? C46 C47 C48 119.8(4) . . ? C46 C47 H47 120.1 . . ? C48 C47 H47 120.1 . . ? C47 C48 C43 120.9(4) . . ? C47 C48 H48 119.5 . . ? C43 C48 H48 119.5 . . ? C141 B1 C121 113.8(3) . . ? C141 B1 C131 104.9(3) . . ? C121 B1 C131 111.7(3) . . ? C141 B1 C111 112.6(3) . . ? C121 B1 C111 101.6(3) . . ? C131 B1 C111 112.6(3) . . ? C116 C111 C112 116.1(3) . . ? C116 C111 B1 122.1(3) . . ? C112 C111 B1 121.2(3) . . ? C113 C112 C111 121.9(3) . . ? C113 C112 H112 119.0 . . ? C111 C112 H112 119.0 . . ? C114 C113 C112 121.0(3) . . ? C114 C113 C117 118.4(3) . . ? C112 C113 C117 120.7(3) . . ? C115 C114 C113 118.2(3) . . ? C115 C114 H114 120.9 . . ? C113 C114 H114 120.9 . . ? C114 C115 C116 121.1(3) . . ? C114 C115 C118 120.6(3) . . ? C116 C115 C118 118.3(3) . . ? C115 C116 C111 121.7(3) . . ? C115 C116 H116 119.2 . . ? C111 C116 H116 119.2 . . ? C122 C121 C126 115.6(4) . . ? C122 C121 B1 122.6(3) . . ? C126 C121 B1 121.4(3) . . ? C123 C122 C121 122.0(4) . . ? C123 C122 H122 119.0 . . ? C121 C122 H122 119.0 . . ? C124 C123 C122 121.0(4) . . ? C124 C123 C12B 119.5(6) . . ? C122 C123 C12B 119.4(6) . . ? C124 C123 C12A 119.2(5) . . ? C122 C123 C12A 119.8(6) . . ? C123 C124 C125 118.9(4) . . ? C123 C124 H124 120.5 . . ? C125 C124 H124 120.5 . . ? C124 C125 C126 120.6(4) . . ? C124 C125 C13B 116.5(5) . . ? C126 C125 C13B 122.9(5) . . ? C124 C125 C13A 128.0(5) . . ? C126 C125 C13A 111.1(5) . . ? C125 C126 C121 121.9(4) . . ? C125 C126 H126 119.1 . . ? C121 C126 H126 119.1 . . ? C136 C131 C132 116.5(3) . . ? C136 C131 B1 121.7(3) . . ? C132 C131 B1 121.7(3) . . ? C133 C132 C131 122.1(4) . . ? C133 C132 H132 118.9 . . ? C131 C132 H132 118.9 . . ? C134 C133 C132 120.7(4) . . ? C134 C133 C14A 122.0(5) . . ? C132 C133 C14A 117.3(5) . . ? C134 C133 C14B 122.3(4) . . ? C132 C133 C14B 116.9(5) . . ? C133 C134 C135 118.6(4) . . ? C133 C134 H134 120.7 . . ? C135 C134 H134 120.7 . . ? C136 C135 C134 120.3(4) . . ? C136 C135 C16A 123.1(5) . . ? C134 C135 C16A 116.4(5) . . ? C136 C135 C16B 118.0(5) . . ? C134 C135 C16B 121.7(5) . . ? C131 C136 C135 121.8(4) . . ? C131 C136 H136 119.1 . . ? C135 C136 H136 119.1 . . ? C146 C141 C142 115.5(3) . . ? C146 C141 B1 121.9(3) . . ? C142 C141 B1 122.3(3) . . ? C141 C142 C143 122.4(3) . . ? C141 C142 H142 118.8 . . ? C143 C142 H142 118.8 . . ? C144 C143 C142 120.5(3) . . ? C144 C143 C147 120.6(3) . . ? C142 C143 C147 119.0(3) . . ? C145 C144 C143 118.1(3) . . ? C145 C144 H144 120.9 . . ? C143 C144 H144 120.9 . . ? C144 C145 C146 121.3(4) . . ? C144 C145 C15A 116.2(4) . . ? C146 C145 C15A 122.5(4) . . ? C144 C145 C15B 124.6(4) . . ? C146 C145 C15B 113.6(4) . . ? C141 C146 C145 122.2(3) . . ? C141 C146 H146 118.9 . . ? C145 C146 H146 118.9 . . ? F15 C117 F16 106.9(3) . . ? F15 C117 F14 104.9(3) . . ? F16 C117 F14 105.9(3) . . ? F15 C117 C113 112.7(3) . . ? F16 C117 C113 113.0(3) . . ? F14 C117 C113 112.8(3) . . ? F12 C118 F13 105.8(3) . . ? F12 C118 F11 107.5(3) . . ? F13 C118 F11 106.0(3) . . ? F12 C118 C115 112.9(3) . . ? F13 C118 C115 112.1(3) . . ? F11 C118 C115 111.9(3) . . ? F21A C12A F22A 107.5(6) . . ? F21A C12A F23A 105.6(6) . . ? F22A C12A F23A 107.1(6) . . ? F21A C12A C123 112.9(9) . . ? F22A C12A C123 112.5(9) . . ? F23A C12A C123 110.8(11) . . ? F24A C13A F25A 107.6(6) . . ? F24A C13A F26A 104.9(6) . . ? F25A C13A F26A 104.9(6) . . ? F24A C13A C125 108.9(7) . . ? F25A C13A C125 112.1(8) . . ? F26A C13A C125 117.7(6) . . ? F33A C14A F32A 107.5(6) . . ? F33A C14A F31A 104.8(6) . . ? F32A C14A F31A 106.1(6) . . ? F33A C14A C133 110.6(8) . . ? F32A C14A C133 111.7(8) . . ? F31A C14A C133 115.6(8) . . ? F44A C15A F46A 105.0(5) . . ? F44A C15A F45A 106.9(6) . . ? F46A C15A F45A 106.5(6) . . ? F44A C15A C145 110.6(6) . . ? F46A C15A C145 116.0(7) . . ? F45A C15A C145 111.2(9) . . ? F34A C16A F36A 106.5(5) . . ? F34A C16A F35A 106.4(5) . . ? F36A C16A F35A 105.8(5) . . ? F34A C16A C135 112.5(9) . . ? F36A C16A C135 111.4(11) . . ? F35A C16A C135 113.8(9) . . ? F22B C12B F21B 108.2(6) . . ? F22B C12B F23B 106.6(6) . . ? F21B C12B F23B 105.4(5) . . ? F22B C12B C123 113.8(9) . . ? F21B C12B C123 108.5(10) . . ? F23B C12B C123 114.0(11) . . ? F24B C13B F26B 106.0(5) . . ? F24B C13B F25B 107.4(6) . . ? F26B C13B F25B 105.8(6) . . ? F24B C13B C125 116.0(6) . . ? F26B C13B C125 109.8(6) . . ? F25B C13B C125 111.3(7) . . ? F31B C14B F32B 108.5(6) . . ? F31B C14B F33B 105.7(6) . . ? F32B C14B F33B 104.8(6) . . ? F31B C14B C133 112.8(8) . . ? F32B C14B C133 110.2(6) . . ? F33B C14B C133 114.5(8) . . ? F46B C15B F44B 104.5(6) . . ? F46B C15B F45B 107.0(6) . . ? F44B C15B F45B 106.8(6) . . ? F46B C15B C145 110.0(7) . . ? F44B C15B C145 116.2(7) . . ? F45B C15B C145 111.7(10) . . ? F34B C16B F35B 106.5(6) . . ? F34B C16B F36B 106.2(6) . . ? F35B C16B F36B 105.7(5) . . ? F34B C16B C135 114.2(9) . . ? F35B C16B C135 109.2(9) . . ? F36B C16B C135 114.4(12) . . ? F42 C147 F43 109.4(4) . . ? F42 C147 F41 104.1(4) . . ? F43 C147 F41 104.2(4) . . ? F42 C147 C143 114.1(4) . . ? F43 C147 C143 112.4(4) . . ? F41 C147 C143 111.9(3) . . ? C1T O1T C1T 51.9(8) . 2_556 ? C1T C1T O1T 72.2(7) 2_556 . ? 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 C10 2.195(4) . ? Ru1 C9 2.233(4) . ? Ru1 C11 2.269(4) . ? Ru1 P1 2.2864(10) . ? Ru1 C8 2.289(5) . ? Ru1 P2 2.3291(10) . ? Ru1 C12 2.423(4) . ? Ru1 C7 2.439(5) . ? Ru1 H1Y 1.451(5) . ? P1 C25 1.826(4) . ? P1 C19 1.834(5) . ? P1 C13 1.843(4) . ? P2 C31 1.837(4) . ? P2 C43 1.840(4) . ? P2 C37 1.842(4) . ? N1 C12 1.365(6) . ? N1 C1 1.424(6) . ? N1 H1 0.8800 . ? C1 C2 1.351(7) . ? C1 C6 1.357(7) . ? C2 C3 1.352(7) . ? C2 H2 0.9500 . ? C3 C4 1.379(7) . ? C3 H3 0.9500 . ? C4 C5 1.449(8) . ? C4 H4 0.9500 . ? C5 C6 1.410(8) . ? C5 H5 0.9500 . ? C6 C7 1.467(7) . ? C7 C8 1.382(7) . ? C7 C12 1.433(8) . ? C8 C9 1.365(8) . ? C8 H8 1.0000 . ? C9 C10 1.409(8) . ? C9 H9 1.0000 . ? C10 C11 1.423(7) . ? C10 H10 1.0000 . ? C11 C12 1.429(7) . ? C11 H11 1.0000 . ? C13 C14 1.383(6) . ? C13 C18 1.390(6) . ? C14 C15 1.399(6) . ? C14 H14 0.9500 . ? C15 C16 1.375(7) . ? C15 H15 0.9500 . ? C16 C17 1.385(7) . ? C16 H16 0.9500 . ? C17 C18 1.394(6) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.395(6) . ? C19 C24 1.399(6) . ? C20 C21 1.387(6) . ? C20 H20 0.9500 . ? C21 C22 1.363(7) . ? C21 H21 0.9500 . ? C22 C23 1.389(8) . ? C22 H22 0.9500 . ? C23 C24 1.383(7) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.388(6) . ? C25 C26 1.392(6) . ? C26 C27 1.386(7) . ? C26 H26 0.9500 . ? C27 C28 1.385(8) . ? C27 H27 0.9500 . ? C28 C29 1.393(8) . ? C28 H28 0.9500 . ? C29 C30 1.398(6) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.380(6) . ? C31 C32 1.389(5) . ? C32 C33 1.382(6) . ? C32 H32 0.9500 . ? C33 C34 1.356(7) . ? C33 H33 0.9500 . ? C34 C35 1.372(7) . ? C34 H34 0.9500 . ? C35 C36 1.398(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.391(6) . ? C37 C38 1.395(6) . ? C38 C39 1.396(6) . ? C38 H38 0.9500 . ? C39 C40 1.381(8) . ? C39 H39 0.9500 . ? C40 C41 1.378(8) . ? C40 H40 0.9500 . ? C41 C42 1.405(6) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.398(5) . ? C43 C44 1.399(5) . ? C44 C45 1.387(6) . ? C44 H44 0.9500 . ? C45 C46 1.384(7) . ? C45 H45 0.9500 . ? C46 C47 1.384(7) . ? C46 H46 0.9500 . ? C47 C48 1.388(6) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? B1 C141 1.629(5) . ? B1 C121 1.632(5) . ? B1 C131 1.642(5) . ? B1 C111 1.643(5) . ? C111 C116 1.406(5) . ? C111 C112 1.408(5) . ? C112 C113 1.391(5) . ? C112 H112 0.9500 . ? C113 C114 1.391(5) . ? C113 C117 1.497(5) . ? C114 C115 1.382(5) . ? C114 H114 0.9500 . ? C115 C116 1.400(5) . ? C115 C118 1.505(5) . ? C116 H116 0.9500 . ? C121 C122 1.401(5) . ? C121 C126 1.402(5) . ? C122 C123 1.392(6) . ? C122 H122 0.9500 . ? C123 C124 1.363(7) . ? C123 C12B 1.498(12) . ? C123 C12A 1.508(12) . ? C124 C125 1.377(7) . ? C124 H124 0.9500 . ? C125 C126 1.395(6) . ? C125 C13B 1.454(9) . ? C125 C13A 1.612(10) . ? C126 H126 0.9500 . ? C131 C136 1.395(5) . ? C131 C132 1.403(5) . ? C132 C133 1.392(5) . ? C132 H132 0.9500 . ? C133 C134 1.376(7) . ? C133 C14A 1.479(11) . ? C133 C14B 1.551(10) . ? C134 C135 1.404(6) . ? C134 H134 0.9500 . ? C135 C136 1.399(5) . ? C135 C16A 1.433(13) . ? C135 C16B 1.560(13) . ? C136 H136 0.9500 . ? C141 C146 1.396(5) . ? C141 C142 1.401(5) . ? C142 C143 1.401(5) . ? C142 H142 0.9500 . ? C143 C144 1.388(5) . ? C143 C147 1.503(5) . ? C144 C145 1.375(6) . ? C144 H144 0.9500 . ? C145 C146 1.399(5) . ? C145 C15A 1.480(10) . ? C145 C15B 1.539(10) . ? C146 H146 0.9500 . ? C117 F15 1.332(5) . ? C117 F16 1.337(4) . ? C117 F14 1.338(4) . ? F11 C118 1.342(4) . ? F12 C118 1.323(5) . ? F13 C118 1.332(5) . ? C12A F21A 1.329(5) . ? C12A F22A 1.329(5) . ? C12A F23A 1.332(5) . ? C13A F24A 1.325(5) . ? C13A F25A 1.333(5) . ? C13A F26A 1.334(5) . ? C14A F33A 1.324(5) . ? C14A F32A 1.327(5) . ? C14A F31A 1.331(5) . ? C15A F44A 1.328(5) . ? C15A F46A 1.330(5) . ? C15A F45A 1.333(5) . ? C16A F34A 1.329(5) . ? C16A F36A 1.332(5) . ? C16A F35A 1.334(5) . ? C12B F22B 1.330(5) . ? C12B F21B 1.330(5) . ? C12B F23B 1.332(5) . ? C13B F24B 1.327(5) . ? C13B F26B 1.331(5) . ? C13B F25B 1.334(5) . ? C14B F31B 1.318(5) . ? C14B F32B 1.330(5) . ? C14B F33B 1.334(5) . ? C15B F46B 1.329(5) . ? C15B F44B 1.330(5) . ? C15B F45B 1.331(5) . ? C16B F34B 1.329(5) . ? C16B F35B 1.332(5) . ? C16B F36B 1.333(5) . ? C147 F42 1.314(5) . ? C147 F43 1.323(5) . ? C147 F41 1.351(6) . ? O1S C1S 1.474(5) . ? O1T C1T 1.506(5) . ? O1T C1T 1.734(14) 2_556 ? C1T C1T 1.43(2) 2_556 ? 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 C12 N1 C1 C2 -178.0(5) . . . . ? C12 N1 C1 C6 1.9(5) . . . . ? C6 C1 C2 C3 -0.3(8) . . . . ? N1 C1 C2 C3 179.6(5) . . . . ? C1 C2 C3 C4 1.3(8) . . . . ? C2 C3 C4 C5 -0.4(8) . . . . ? C3 C4 C5 C6 -1.2(7) . . . . ? C2 C1 C6 C5 -1.4(7) . . . . ? N1 C1 C6 C5 178.7(4) . . . . ? C2 C1 C6 C7 179.5(5) . . . . ? N1 C1 C6 C7 -0.5(5) . . . . ? C4 C5 C6 C1 2.1(7) . . . . ? C4 C5 C6 C7 -179.0(4) . . . . ? C1 C6 C7 C8 176.3(5) . . . . ? C5 C6 C7 C8 -2.7(9) . . . . ? C1 C6 C7 C12 -1.1(5) . . . . ? C5 C6 C7 C12 179.9(5) . . . . ? C1 C6 C7 Ru1 -81.1(6) . . . . ? C5 C6 C7 Ru1 99.9(6) . . . . ? C12 C7 C8 C9 6.0(7) . . . . ? C6 C7 C8 C9 -171.0(5) . . . . ? Ru1 C7 C8 C9 58.5(4) . . . . ? C12 C7 C8 Ru1 -52.5(4) . . . . ? C6 C7 C8 Ru1 130.5(5) . . . . ? C7 C8 C9 C10 -7.5(7) . . . . ? Ru1 C8 C9 C10 55.3(4) . . . . ? C7 C8 C9 Ru1 -62.8(4) . . . . ? C8 C9 C10 C11 0.9(7) . . . . ? Ru1 C9 C10 C11 58.5(4) . . . . ? C8 C9 C10 Ru1 -57.5(4) . . . . ? C9 C10 C11 C12 6.6(7) . . . . ? Ru1 C10 C11 C12 64.4(4) . . . . ? C9 C10 C11 Ru1 -57.8(4) . . . . ? C1 N1 C12 C11 -180.0(5) . . . . ? C1 N1 C12 C7 -2.6(5) . . . . ? C1 N1 C12 Ru1 82.1(6) . . . . ? C10 C11 C12 N1 169.1(5) . . . . ? Ru1 C11 C12 N1 -131.8(5) . . . . ? C10 C11 C12 C7 -8.0(6) . . . . ? Ru1 C11 C12 C7 51.0(4) . . . . ? C10 C11 C12 Ru1 -59.1(3) . . . . ? C8 C7 C12 N1 -175.6(4) . . . . ? C6 C7 C12 N1 2.2(5) . . . . ? Ru1 C7 C12 N1 134.3(4) . . . . ? C8 C7 C12 C11 2.1(6) . . . . ? C6 C7 C12 C11 179.9(4) . . . . ? Ru1 C7 C12 C11 -48.0(4) . . . . ? C8 C7 C12 Ru1 50.1(4) . . . . ? C6 C7 C12 Ru1 -132.0(3) . . . . ? C25 P1 C13 C14 -13.0(4) . . . . ? C19 P1 C13 C14 -124.2(4) . . . . ? Ru1 P1 C13 C14 112.4(3) . . . . ? C25 P1 C13 C18 166.9(3) . . . . ? C19 P1 C13 C18 55.7(4) . . . . ? Ru1 P1 C13 C18 -67.8(3) . . . . ? C18 C13 C14 C15 -1.2(7) . . . . ? P1 C13 C14 C15 178.7(4) . . . . ? C13 C14 C15 C16 0.8(7) . . . . ? C14 C15 C16 C17 -0.1(7) . . . . ? C15 C16 C17 C18 -0.2(7) . . . . ? C14 C13 C18 C17 0.9(6) . . . . ? P1 C13 C18 C17 -179.0(3) . . . . ? C16 C17 C18 C13 -0.2(7) . . . . ? C25 P1 C19 C20 -64.4(4) . . . . ? C13 P1 C19 C20 41.1(4) . . . . ? Ru1 P1 C19 C20 162.6(3) . . . . ? C25 P1 C19 C24 122.6(4) . . . . ? C13 P1 C19 C24 -131.9(4) . . . . ? Ru1 P1 C19 C24 -10.4(4) . . . . ? C24 C19 C20 C21 -5.5(7) . . . . ? P1 C19 C20 C21 -179.0(4) . . . . ? C19 C20 C21 C22 1.7(8) . . . . ? C20 C21 C22 C23 2.7(8) . . . . ? C21 C22 C23 C24 -3.1(9) . . . . ? C22 C23 C24 C19 -1.0(8) . . . . ? C20 C19 C24 C23 5.2(7) . . . . ? P1 C19 C24 C23 178.4(4) . . . . ? C19 P1 C25 C30 -171.9(3) . . . . ? C13 P1 C25 C30 84.2(3) . . . . ? Ru1 P1 C25 C30 -39.1(3) . . . . ? C19 P1 C25 C26 10.4(4) . . . . ? C13 P1 C25 C26 -93.4(4) . . . . ? Ru1 P1 C25 C26 143.3(3) . . . . ? C30 C25 C26 C27 -1.3(6) . . . . ? P1 C25 C26 C27 176.3(3) . . . . ? C25 C26 C27 C28 -0.1(7) . . . . ? C26 C27 C28 C29 0.9(7) . . . . ? C27 C28 C29 C30 -0.3(7) . . . . ? C26 C25 C30 C29 1.9(6) . . . . ? P1 C25 C30 C29 -175.9(3) . . . . ? C28 C29 C30 C25 -1.0(7) . . . . ? C43 P2 C31 C36 150.7(3) . . . . ? C37 P2 C31 C36 45.4(4) . . . . ? Ru1 P2 C31 C36 -82.9(4) . . . . ? C43 P2 C31 C32 -32.3(4) . . . . ? C37 P2 C31 C32 -137.6(3) . . . . ? Ru1 P2 C31 C32 94.1(3) . . . . ? C36 C31 C32 C33 0.4(6) . . . . ? P2 C31 C32 C33 -176.7(3) . . . . ? C31 C32 C33 C34 -0.1(6) . . . . ? C32 C33 C34 C35 0.5(7) . . . . ? C33 C34 C35 C36 -1.3(8) . . . . ? C32 C31 C36 C35 -1.1(7) . . . . ? P2 C31 C36 C35 176.1(4) . . . . ? C34 C35 C36 C31 1.6(8) . . . . ? C31 P2 C37 C42 -138.0(3) . . . . ? C43 P2 C37 C42 116.0(3) . . . . ? Ru1 P2 C37 C42 -4.8(4) . . . . ? C31 P2 C37 C38 45.6(3) . . . . ? C43 P2 C37 C38 -60.4(3) . . . . ? Ru1 P2 C37 C38 178.9(3) . . . . ? C42 C37 C38 C39 -0.4(6) . . . . ? P2 C37 C38 C39 176.0(3) . . . . ? C37 C38 C39 C40 1.1(7) . . . . ? C38 C39 C40 C41 -0.8(7) . . . . ? C39 C40 C41 C42 -0.2(7) . . . . ? C38 C37 C42 C41 -0.6(6) . . . . ? P2 C37 C42 C41 -176.9(3) . . . . ? C40 C41 C42 C37 0.8(7) . . . . ? C31 P2 C43 C48 67.7(3) . . . . ? C37 P2 C43 C48 172.2(3) . . . . ? Ru1 P2 C43 C48 -65.2(3) . . . . ? C31 P2 C43 C44 -115.6(3) . . . . ? C37 P2 C43 C44 -11.0(4) . . . . ? Ru1 P2 C43 C44 111.6(3) . . . . ? C48 C43 C44 C45 -2.6(6) . . . . ? P2 C43 C44 C45 -179.4(3) . . . . ? C43 C44 C45 C46 -0.7(6) . . . . ? C44 C45 C46 C47 1.9(7) . . . . ? C45 C46 C47 C48 0.4(7) . . . . ? C46 C47 C48 C43 -3.8(6) . . . . ? C44 C43 C48 C47 4.9(6) . . . . ? P2 C43 C48 C47 -178.3(3) . . . . ? C141 B1 C111 C116 -33.8(4) . . . . ? C121 B1 C111 C116 88.3(4) . . . . ? C131 B1 C111 C116 -152.1(3) . . . . ? C141 B1 C111 C112 156.2(3) . . . . ? C121 B1 C111 C112 -81.7(4) . . . . ? C131 B1 C111 C112 37.9(4) . . . . ? C116 C111 C112 C113 -1.2(5) . . . . ? B1 C111 C112 C113 169.4(3) . . . . ? C111 C112 C113 C114 0.7(5) . . . . ? C111 C112 C113 C117 -179.7(3) . . . . ? C112 C113 C114 C115 0.3(5) . . . . ? C117 C113 C114 C115 -179.3(3) . . . . ? C113 C114 C115 C116 -0.9(5) . . . . ? C113 C114 C115 C118 -178.1(3) . . . . ? C114 C115 C116 C111 0.3(5) . . . . ? C118 C115 C116 C111 177.6(3) . . . . ? C112 C111 C116 C115 0.7(5) . . . . ? B1 C111 C116 C115 -169.8(3) . . . . ? C141 B1 C121 C122 33.7(5) . . . . ? C131 B1 C121 C122 152.3(3) . . . . ? C111 B1 C121 C122 -87.5(4) . . . . ? C141 B1 C121 C126 -153.6(3) . . . . ? C131 B1 C121 C126 -35.0(4) . . . . ? C111 B1 C121 C126 85.2(4) . . . . ? C126 C121 C122 C123 1.2(5) . . . . ? B1 C121 C122 C123 174.3(3) . . . . ? C121 C122 C123 C124 -0.6(6) . . . . ? C121 C122 C123 C12B -176.6(6) . . . . ? C121 C122 C123 C12A 179.5(6) . . . . ? C122 C123 C124 C125 -0.4(7) . . . . ? C12B C123 C124 C125 175.5(6) . . . . ? C12A C123 C124 C125 179.5(6) . . . . ? C123 C124 C125 C126 0.8(7) . . . . ? C123 C124 C125 C13B -176.1(5) . . . . ? C123 C124 C125 C13A 173.4(5) . . . . ? C124 C125 C126 C121 -0.1(6) . . . . ? C13B C125 C126 C121 176.5(4) . . . . ? C13A C125 C126 C121 -173.9(4) . . . . ? C122 C121 C126 C125 -0.8(5) . . . . ? B1 C121 C126 C125 -174.0(3) . . . . ? C141 B1 C131 C136 -84.2(4) . . . . ? C121 B1 C131 C136 152.1(3) . . . . ? C111 B1 C131 C136 38.6(4) . . . . ? C141 B1 C131 C132 91.3(4) . . . . ? C121 B1 C131 C132 -32.4(5) . . . . ? C111 B1 C131 C132 -145.9(3) . . . . ? C136 C131 C132 C133 -2.1(6) . . . . ? B1 C131 C132 C133 -177.8(4) . . . . ? C131 C132 C133 C134 2.7(7) . . . . ? C131 C132 C133 C14A -176.3(5) . . . . ? C131 C132 C133 C14B -173.7(5) . . . . ? C132 C133 C134 C135 -1.4(7) . . . . ? C14A C133 C134 C135 177.5(5) . . . . ? C14B C133 C134 C135 174.8(5) . . . . ? C133 C134 C135 C136 -0.4(6) . . . . ? C133 C134 C135 C16A 174.8(6) . . . . ? C133 C134 C135 C16B -177.9(6) . . . . ? C132 C131 C136 C135 0.3(5) . . . . ? B1 C131 C136 C135 176.1(3) . . . . ? C134 C135 C136 C131 0.9(6) . . . . ? C16A C135 C136 C131 -173.9(6) . . . . ? C16B C135 C136 C131 178.5(5) . . . . ? C121 B1 C141 C146 -153.4(3) . . . . ? C131 B1 C141 C146 84.2(4) . . . . ? C111 B1 C141 C146 -38.6(4) . . . . ? C121 B1 C141 C142 33.1(4) . . . . ? C131 B1 C141 C142 -89.3(4) . . . . ? C111 B1 C141 C142 148.0(3) . . . . ? C146 C141 C142 C143 0.6(5) . . . . ? B1 C141 C142 C143 174.4(3) . . . . ? C141 C142 C143 C144 -0.8(5) . . . . ? C141 C142 C143 C147 177.5(3) . . . . ? C142 C143 C144 C145 0.4(6) . . . . ? C147 C143 C144 C145 -177.9(4) . . . . ? C143 C144 C145 C146 0.3(6) . . . . ? C143 C144 C145 C15A -177.2(5) . . . . ? C143 C144 C145 C15B 170.9(5) . . . . ? C142 C141 C146 C145 0.1(5) . . . . ? B1 C141 C146 C145 -173.7(3) . . . . ? C144 C145 C146 C141 -0.6(6) . . . . ? C15A C145 C146 C141 176.8(5) . . . . ? C15B C145 C146 C141 -172.2(5) . . . . ? C114 C113 C117 F15 69.6(4) . . . . ? C112 C113 C117 F15 -110.0(4) . . . . ? C114 C113 C117 F16 -169.1(3) . . . . ? C112 C113 C117 F16 11.3(5) . . . . ? C114 C113 C117 F14 -49.0(5) . . . . ? C112 C113 C117 F14 131.4(3) . . . . ? C114 C115 C118 F12 -135.2(4) . . . . ? C116 C115 C118 F12 47.5(5) . . . . ? C114 C115 C118 F13 105.4(4) . . . . ? C116 C115 C118 F13 -71.9(4) . . . . ? C114 C115 C118 F11 -13.6(5) . . . . ? C116 C115 C118 F11 169.1(4) . . . . ? C124 C123 C12A F21A -102.0(8) . . . . ? C122 C123 C12A F21A 77.9(8) . . . . ? C124 C123 C12A F22A 136.1(7) . . . . ? C122 C123 C12A F22A -44.0(9) . . . . ? C124 C123 C12A F23A 16.2(9) . . . . ? C122 C123 C12A F23A -163.9(6) . . . . ? C124 C125 C13A F24A -5.3(8) . . . . ? C126 C125 C13A F24A 167.8(6) . . . . ? C124 C125 C13A F25A 113.7(7) . . . . ? C126 C125 C13A F25A -73.1(7) . . . . ? C124 C125 C13A F26A -124.5(7) . . . . ? C126 C125 C13A F26A 48.7(8) . . . . ? C134 C133 C14A F33A -20.8(9) . . . . ? C132 C133 C14A F33A 158.2(6) . . . . ? C134 C133 C14A F32A 98.9(7) . . . . ? C132 C133 C14A F32A -82.2(8) . . . . ? C134 C133 C14A F31A -139.7(7) . . . . ? C132 C133 C14A F31A 39.3(9) . . . . ? C144 C145 C15A F44A -89.8(7) . . . . ? C146 C145 C15A F44A 92.7(7) . . . . ? C144 C145 C15A F46A 29.7(8) . . . . ? C146 C145 C15A F46A -147.9(6) . . . . ? C144 C145 C15A F45A 151.6(6) . . . . ? C146 C145 C15A F45A -26.0(8) . . . . ? C136 C135 C16A F34A -14.3(10) . . . . ? C134 C135 C16A F34A 170.7(6) . . . . ? C136 C135 C16A F36A -133.8(7) . . . . ? C134 C135 C16A F36A 51.2(7) . . . . ? C136 C135 C16A F35A 106.8(7) . . . . ? C134 C135 C16A F35A -68.2(8) . . . . ? C124 C123 C12B F22B 161.1(7) . . . . ? C122 C123 C12B F22B -22.9(10) . . . . ? C124 C123 C12B F21B -78.5(8) . . . . ? C122 C123 C12B F21B 97.5(8) . . . . ? C124 C123 C12B F23B 38.6(9) . . . . ? C122 C123 C12B F23B -145.4(7) . . . . ? C124 C125 C13B F24B 28.8(7) . . . . ? C126 C125 C13B F24B -148.0(6) . . . . ? C124 C125 C13B F26B -91.4(6) . . . . ? C126 C125 C13B F26B 91.8(7) . . . . ? C124 C125 C13B F25B 151.9(6) . . . . ? C126 C125 C13B F25B -24.9(8) . . . . ? C134 C133 C14B F31B 10.5(8) . . . . ? C132 C133 C14B F31B -173.3(6) . . . . ? C134 C133 C14B F32B 131.9(6) . . . . ? C132 C133 C14B F32B -51.9(8) . . . . ? C134 C133 C14B F33B -110.4(7) . . . . ? C132 C133 C14B F33B 65.9(7) . . . . ? C144 C145 C15B F46B 1.9(9) . . . . ? C146 C145 C15B F46B 173.2(6) . . . . ? C144 C145 C15B F44B -116.5(7) . . . . ? C146 C145 C15B F44B 54.8(8) . . . . ? C144 C145 C15B F45B 120.6(6) . . . . ? C146 C145 C15B F45B -68.1(7) . . . . ? C136 C135 C16B F34B -26.4(10) . . . . ? C134 C135 C16B F34B 151.2(7) . . . . ? C136 C135 C16B F35B 92.8(8) . . . . ? C134 C135 C16B F35B -89.6(8) . . . . ? C136 C135 C16B F36B -149.0(6) . . . . ? C134 C135 C16B F36B 28.6(8) . . . . ? C144 C143 C147 F42 1.9(6) . . . . ? C142 C143 C147 F42 -176.5(4) . . . . ? C144 C143 C147 F43 -123.4(4) . . . . ? C142 C143 C147 F43 58.3(5) . . . . ? C144 C143 C147 F41 119.7(4) . . . . ? C142 C143 C147 F41 -58.6(5) . . . . ? C1T O1T C1T O1T -0.001(1) 2_556 . . 2_556 ?