#------------------------------------------------------------------------------ #$Date: 2026-06-28 00:02:12 +0100 (Sun, 28 Jun 2026) $ #$Revision: 306670 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721171.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_7721171 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_sum 'C81 H54 B F24 N P2 Ru' _chemical_formula_weight 1671.07 _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 ;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 68.596(2) _cell_angle_beta 78.604(2) _cell_angle_gamma 84.300(2) _cell_formula_units_Z 2 _cell_length_a 12.8091(5) _cell_length_b 17.3382(6) _cell_length_c 18.2747(7) _cell_measurement_temperature 109(2) _cell_volume 3702.5(2) _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _diffrn_ambient_temperature 109(2) _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.986 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0489 _diffrn_reflns_av_unetI/netI 0.0247 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 139122 _diffrn_reflns_point_group_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 1.951 _exptl_absorpt_coefficient_mu 0.361 _exptl_crystal_density_diffrn 1.499 _exptl_crystal_F_000 1684 _exptl_crystal_size_max 0.360 _exptl_crystal_size_mid 0.281 _exptl_crystal_size_min 0.149 _refine_diff_density_max 1.684 _refine_diff_density_min -0.984 _refine_diff_density_rms 0.104 _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 1281 _refine_ls_number_reflns 14929 _refine_ls_number_restraints 1626 _refine_ls_restrained_S_all 1.068 _refine_ls_R_factor_all 0.0616 _refine_ls_R_factor_gt 0.0571 _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^)+(0.1039P)^2^+8.1947P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1672 _refine_ls_wR_factor_ref 0.1722 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13417 _reflns_number_total 14929 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00915h2.cif _cod_data_source_block e_vm_060_final _cod_database_code 7721171 _shelx_shelxl_version_number 2019/3 _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 0.881 _shelx_estimated_absorpt_t_max 0.948 _shelx_res_file ; TITL E_VM_060_FINAL_a.res in P-1 e_vm_060_final.res created by SHELXL-2019/3 at 11:19:07 on 23-Apr-2026 CELL 0.71073 12.8091 17.3382 18.2747 68.596 78.604 84.300 ZERR 2.00 0.0005 0.0006 0.0007 0.002 0.002 0.002 LATT 1 SFAC C H B F N RU P UNIT 162 108 2 48 2 2 4 MERG 2 SHEL 40.0 0.8 OMIT 0 2 0 OMIT 1 1 7 OMIT -1 1 2 OMIT 0 1 2 OMIT 2 1 4 OMIT 0 3 0 OMIT 0 -2 8 OMIT -1 -1 3 OMIT 1 -1 9 OMIT 3 -5 1 OMIT 4 4 5 OMIT 5 -4 1 OMIT -4 -2 6 OMIT -1 0 1 OMIT 3 4 3 OMIT -6 2 0 OMIT -1 -1 4 OMIT 1 1 0 OMIT -1 1 0 OMIT 2 3 2 OMIT 4 3 6 OMIT 2 -4 1 OMIT 0 -1 5 OMIT 2 -3 1 OMIT 1 1 2 OMIT 2 -6 1 OMIT 2 0 1 OMIT 1 2 1 OMIT 2 -5 1 OMIT 0 0 3 OMIT -2 1 2 ACTA HTAB FMAP 2 PLAN 5 SIZE 0.149 0.281 0.360 HTAB 2.00000 BOND BOND $H LIST 4 L.S. 8000 TEMP -164.15 WGHT 0.103900 8.194700 FVAR 2.27060 0.04153 RU1 6 0.687813 0.763576 0.227966 11.00000 0.02503 0.02221 = 0.01556 -0.00460 -0.00050 0.00492 P1 7 0.819593 0.849268 0.129457 11.00000 0.02185 0.02133 = 0.01811 -0.00815 -0.00332 0.00311 P2 7 0.610543 0.710478 0.150511 11.00000 0.01921 0.01890 = 0.02086 -0.00046 -0.00242 0.00087 N1 5 0.730019 0.546561 0.334504 11.00000 0.02878 0.02846 = 0.03730 -0.00139 -0.00383 -0.00107 AFIX 43 H1 2 0.684751 0.508828 0.340472 11.00000 -1.20000 AFIX 0 C1 1 0.842215 0.534837 0.325709 11.00000 0.03393 0.03496 = 0.02463 0.00190 -0.00843 -0.00465 C2 1 0.902549 0.466232 0.322346 11.00000 0.03688 0.03638 = 0.03771 -0.00455 -0.00835 -0.00205 AFIX 43 H2 2 0.871647 0.417285 0.325477 11.00000 -1.20000 AFIX 0 C3 1 1.009742 0.472385 0.314225 11.00000 0.03663 0.03149 = 0.04155 -0.00263 -0.00830 0.00035 AFIX 43 H3 2 1.053900 0.425804 0.311462 11.00000 -1.20000 AFIX 0 C4 1 1.058734 0.542503 0.309714 11.00000 0.02532 0.04091 = 0.04486 -0.00447 -0.01035 -0.00200 AFIX 43 H4 2 1.133924 0.542873 0.304849 11.00000 -1.20000 AFIX 0 C5 1 0.995698 0.612529 0.312445 11.00000 0.04829 0.03508 = 0.03376 -0.00092 -0.01155 -0.01281 AFIX 43 H5 2 1.026801 0.661364 0.309392 11.00000 -1.20000 AFIX 0 C6 1 0.883874 0.608130 0.319919 11.00000 0.04171 0.02990 = 0.01876 -0.00230 -0.00816 0.00911 C7 1 0.796172 0.666640 0.323201 11.00000 0.04118 0.03900 = 0.01568 -0.00415 -0.00583 0.00835 C8 1 0.789277 0.747753 0.324645 11.00000 0.05049 0.04649 = 0.01890 -0.01293 -0.00879 0.00163 AFIX 13 H8 2 0.855336 0.780134 0.310497 11.00000 -1.20000 AFIX 0 C9 1 0.690213 0.784499 0.341321 11.00000 0.06961 0.03634 = 0.01766 -0.00965 -0.00274 0.00679 AFIX 13 H9 2 0.685664 0.842262 0.341719 11.00000 -1.20000 AFIX 0 C10 1 0.595602 0.744034 0.348159 11.00000 0.04694 0.05353 = 0.01944 -0.00350 0.00631 0.01973 AFIX 13 H10 2 0.525148 0.773701 0.353952 11.00000 -1.20000 AFIX 0 C11 1 0.600069 0.666377 0.338724 11.00000 0.04148 0.04091 = 0.02187 0.00574 0.00022 -0.00617 AFIX 13 H11 2 0.534415 0.640636 0.337208 11.00000 -1.20000 AFIX 0 C12 1 0.702954 0.625598 0.332282 11.00000 0.05451 0.02749 = 0.01732 0.00108 0.00049 0.00464 C13 1 0.586197 0.872280 0.185884 11.00000 0.02722 0.02275 = 0.02409 -0.00349 0.00178 0.00784 AFIX 137 H13A 2 0.516037 0.863760 0.220313 11.00000 -1.50000 H13B 2 0.578290 0.881653 0.131005 11.00000 -1.50000 H13C 2 0.618270 0.920627 0.187289 11.00000 -1.50000 AFIX 0 C14 1 0.905410 0.891210 0.174952 11.00000 0.03033 0.02670 = 0.02421 -0.01086 -0.00642 0.00131 C15 1 1.016155 0.878679 0.163241 11.00000 0.02860 0.03522 = 0.03329 -0.01681 -0.00739 0.00207 AFIX 43 H15 2 1.049306 0.847853 0.130863 11.00000 -1.20000 AFIX 0 C16 1 1.077805 0.911501 0.199162 11.00000 0.03598 0.04980 = 0.04789 -0.02373 -0.01381 -0.00230 AFIX 43 H16 2 1.152789 0.901736 0.192198 11.00000 -1.20000 AFIX 0 C17 1 1.030802 0.957981 0.244674 11.00000 0.05003 0.06157 = 0.05166 -0.03427 -0.01711 -0.00627 AFIX 43 H17 2 1.073536 0.981149 0.267957 11.00000 -1.20000 AFIX 0 C18 1 0.921336 0.970931 0.256484 11.00000 0.05196 0.05233 = 0.04757 -0.03574 -0.01051 0.00088 AFIX 43 H18 2 0.889003 1.002994 0.287864 11.00000 -1.20000 AFIX 0 C19 1 0.858965 0.937223 0.222631 11.00000 0.03467 0.04071 = 0.03207 -0.01991 -0.00577 0.00246 AFIX 43 H19 2 0.783768 0.945412 0.231864 11.00000 -1.20000 AFIX 0 C20 1 0.777715 0.944777 0.053717 11.00000 0.02166 0.02334 = 0.02159 -0.00303 -0.00199 0.00104 C21 1 0.776242 1.022419 0.059193 11.00000 0.05524 0.02847 = 0.03104 -0.01143 -0.00739 0.00615 AFIX 43 H21 2 0.805361 1.028925 0.100471 11.00000 -1.20000 AFIX 0 C22 1 0.732539 1.091234 0.004864 11.00000 0.05979 0.02579 = 0.03688 -0.00723 0.00118 0.00807 AFIX 43 H22 2 0.732268 1.144092 0.009464 11.00000 -1.20000 AFIX 0 C23 1 0.690133 1.083318 -0.054884 11.00000 0.03637 0.02881 = 0.03988 0.00875 -0.00446 0.00315 AFIX 43 H23 2 0.658253 1.130058 -0.090569 11.00000 -1.20000 AFIX 0 C24 1 0.693849 1.007020 -0.063138 11.00000 0.05179 0.03591 = 0.04195 0.00643 -0.02370 -0.01144 AFIX 43 H24 2 0.665672 1.001394 -0.105216 11.00000 -1.20000 AFIX 0 C25 1 0.738838 0.938311 -0.009874 11.00000 0.04181 0.02417 = 0.03785 -0.00036 -0.01697 -0.00892 AFIX 43 H25 2 0.743120 0.886373 -0.016918 11.00000 -1.20000 AFIX 0 C26 1 0.917329 0.800275 0.071263 11.00000 0.02024 0.03058 = 0.02285 -0.01481 -0.00294 -0.00020 C27 1 0.946362 0.717384 0.108997 11.00000 0.02296 0.03082 = 0.02684 -0.01328 -0.00490 0.00329 AFIX 43 H27 2 0.913297 0.688389 0.162288 11.00000 -1.20000 AFIX 0 C28 1 1.023602 0.676467 0.069269 11.00000 0.02628 0.03657 = 0.05028 -0.02503 -0.00633 0.00533 AFIX 43 H28 2 1.043493 0.620284 0.095615 11.00000 -1.20000 AFIX 0 C29 1 1.070598 0.718486 -0.008522 11.00000 0.02767 0.04960 = 0.04762 -0.03348 0.00450 -0.00083 AFIX 43 H29 2 1.121970 0.690782 -0.036196 11.00000 -1.20000 AFIX 0 C30 1 1.042924 0.801365 -0.046548 11.00000 0.03408 0.04961 = 0.03441 -0.02344 0.00824 -0.00963 AFIX 43 H30 2 1.075677 0.829872 -0.100045 11.00000 -1.20000 AFIX 0 C31 1 0.968030 0.842562 -0.006996 11.00000 0.03173 0.03226 = 0.02479 -0.01139 0.00084 -0.00635 AFIX 43 H31 2 0.951015 0.899478 -0.032898 11.00000 -1.20000 AFIX 0 C32 1 0.642959 0.749350 0.040751 11.00000 0.03066 0.02521 = 0.02122 -0.00339 -0.00747 -0.00859 C33 1 0.736674 0.724407 0.000543 11.00000 0.03704 0.03205 = 0.02619 -0.01163 -0.00585 -0.00608 AFIX 43 H33 2 0.782102 0.683277 0.030304 11.00000 -1.20000 AFIX 0 C34 1 0.765228 0.758444 -0.082323 11.00000 0.05672 0.04648 = 0.02682 -0.01730 -0.00163 -0.01195 AFIX 43 H34 2 0.829909 0.741306 -0.108547 11.00000 -1.20000 AFIX 0 C35 1 0.698341 0.817435 -0.125923 11.00000 0.06831 0.05266 = 0.02269 -0.00790 -0.01270 -0.02422 AFIX 43 H35 2 0.717578 0.841411 -0.182303 11.00000 -1.20000 AFIX 0 C36 1 0.603796 0.841567 -0.087812 11.00000 0.05210 0.03889 = 0.03759 0.00675 -0.02694 -0.01891 AFIX 43 H36 2 0.557071 0.880637 -0.118250 11.00000 -1.20000 AFIX 0 C37 1 0.576591 0.808939 -0.005015 11.00000 0.02908 0.03154 = 0.03580 0.00421 -0.01210 -0.01106 AFIX 43 H37 2 0.512401 0.827231 0.020749 11.00000 -1.20000 AFIX 0 C38 1 0.463284 0.715606 0.165745 11.00000 0.01957 0.02152 = 0.03548 0.00541 -0.00285 -0.00051 C39 1 0.401864 0.736972 0.227655 11.00000 0.02857 0.02708 = 0.03423 0.00647 0.00217 0.00400 AFIX 43 H39 2 0.435582 0.752659 0.261764 11.00000 -1.20000 AFIX 0 C40 1 0.290612 0.735485 0.239983 11.00000 0.02940 0.03638 = 0.04677 0.00996 0.00724 0.00517 AFIX 43 H40 2 0.249097 0.749877 0.282567 11.00000 -1.20000 AFIX 0 C41 1 0.240918 0.713096 0.190282 11.00000 0.02137 0.03434 = 0.06558 0.01269 -0.00220 -0.00204 AFIX 43 H41 2 0.165339 0.713588 0.197981 11.00000 -1.20000 AFIX 0 C42 1 0.301180 0.689910 0.129184 11.00000 0.02580 0.02783 = 0.06098 0.00313 -0.01218 -0.00281 AFIX 43 H42 2 0.267107 0.673159 0.095946 11.00000 -1.20000 AFIX 0 C43 1 0.412097 0.691391 0.116967 11.00000 0.02509 0.02310 = 0.04630 0.00269 -0.00897 -0.00124 AFIX 43 H43 2 0.453370 0.675780 0.075047 11.00000 -1.20000 AFIX 0 C44 1 0.633612 0.597362 0.177481 11.00000 0.02690 0.02015 = 0.02466 -0.00215 -0.00737 0.00186 C45 1 0.550675 0.542311 0.216024 11.00000 0.02904 0.02452 = 0.02936 0.00109 -0.00679 -0.00241 AFIX 43 H45 2 0.480511 0.563214 0.228011 11.00000 -1.20000 AFIX 0 C46 1 0.569731 0.456836 0.237153 11.00000 0.04575 0.02361 = 0.03496 0.00161 -0.01601 -0.00502 AFIX 43 H46 2 0.512544 0.420151 0.263468 11.00000 -1.20000 AFIX 0 C47 1 0.670678 0.425501 0.220107 11.00000 0.05992 0.02164 = 0.03590 -0.00839 -0.02279 0.00730 AFIX 43 H47 2 0.683051 0.367444 0.233388 11.00000 -1.20000 AFIX 0 C48 1 0.754469 0.479239 0.183351 11.00000 0.04220 0.03335 = 0.03891 -0.01401 -0.01385 0.01565 AFIX 43 H48 2 0.824331 0.457738 0.171539 11.00000 -1.20000 AFIX 0 C49 1 0.736877 0.564340 0.163691 11.00000 0.02881 0.02969 = 0.03203 -0.00774 -0.00451 0.00331 AFIX 43 H49 2 0.795285 0.600319 0.140755 11.00000 -1.20000 AFIX 0 B1 3 0.299855 0.242156 0.364551 11.00000 0.01736 0.01722 = 0.01973 -0.00842 -0.00445 0.00119 C111 1 0.352864 0.295369 0.405003 11.00000 0.01902 0.01873 = 0.01653 -0.00579 -0.00226 -0.00083 C112 1 0.457233 0.274974 0.422629 11.00000 0.01740 0.01817 = 0.02090 -0.00682 -0.00150 0.00073 AFIX 43 H112 2 0.491180 0.224808 0.419283 11.00000 -1.20000 AFIX 0 C113 1 0.510871 0.326112 0.444538 11.00000 0.01768 0.01977 = 0.01977 -0.00426 -0.00181 -0.00207 C114 1 0.464146 0.399641 0.451616 11.00000 0.02204 0.02109 = 0.02109 -0.00737 -0.00510 -0.00237 AFIX 43 H114 2 0.501028 0.434299 0.467322 11.00000 -1.20000 AFIX 0 C115 1 0.361974 0.420490 0.434950 11.00000 0.02224 0.02098 = 0.01966 -0.00885 -0.00465 0.00136 C116 1 0.307513 0.369339 0.412021 11.00000 0.02025 0.02225 = 0.02019 -0.00857 -0.00602 0.00231 AFIX 43 H116 2 0.237587 0.385520 0.400918 11.00000 -1.20000 AFIX 0 DELU .008 C11A > F16B SIMU .008 C11A > F16B PART 1 SAME .005 C11A F11A > F13A C11A 1 0.625879 0.305908 0.463530 10.50000 0.01593 0.02254 = 0.02985 -0.00445 -0.00304 -0.00063 F11A 4 0.664412 0.234723 0.453074 10.50000 0.01990 0.02160 = 0.03944 -0.00954 -0.00803 0.00225 F12A 4 0.697060 0.363293 0.417814 10.50000 0.01297 0.02505 = 0.04451 -0.00084 -0.00204 -0.00395 F13A 4 0.629054 0.295247 0.538506 10.50000 0.02345 0.03418 = 0.02905 -0.01361 -0.01073 0.00057 SAME .005 C11A F11A > F13A C11C 1 0.311109 0.502522 0.436218 10.50000 0.02661 0.02285 = 0.03256 -0.01660 -0.01267 0.00452 F14A 4 0.291676 0.552640 0.363810 10.50000 0.04203 0.01983 = 0.03910 -0.00821 -0.02251 0.00555 F15A 4 0.370340 0.546061 0.458858 10.50000 0.04297 0.02965 = 0.07629 -0.03427 -0.03367 0.01176 F16A 4 0.217706 0.492150 0.484371 10.50000 0.03997 0.03715 = 0.04603 -0.02277 0.00209 0.00941 PART 2 SAME .005 C11A F11A > F13A C11B 1 0.620346 0.303936 0.458011 10.50000 0.01747 0.01855 = 0.02741 -0.00866 -0.00394 -0.00871 F11B 4 0.666361 0.244483 0.429955 10.50000 0.01902 0.03200 = 0.05747 -0.02456 -0.01154 0.00524 F12B 4 0.682110 0.369743 0.419730 10.50000 0.00871 0.02278 = 0.04577 -0.00417 -0.00544 -0.00247 F13B 4 0.630239 0.278136 0.533971 10.50000 0.02656 0.05199 = 0.03225 0.00027 -0.00893 0.00559 SAME .005 C11A F11A > F13A C11D 1 0.306615 0.497095 0.442760 10.50000 0.03090 0.02696 = 0.03495 -0.01656 -0.01239 0.00242 F14B 4 0.314540 0.557630 0.370511 10.50000 0.05173 0.02364 = 0.04504 -0.00535 -0.01015 0.00696 F15B 4 0.350512 0.525888 0.487907 10.50000 0.05306 0.04194 = 0.06301 -0.03674 -0.03317 0.01493 F16B 4 0.203534 0.490564 0.472359 10.50000 0.02766 0.03708 = 0.05785 -0.02898 -0.00368 0.00586 PART 0 C121 1 0.169956 0.250734 0.377382 11.00000 0.01804 0.01203 = 0.02376 -0.00409 -0.00427 0.00069 C122 1 0.109870 0.253560 0.448823 11.00000 0.02051 0.02472 = 0.02317 -0.00592 -0.00499 0.00375 AFIX 43 H122 2 0.145430 0.257527 0.488219 11.00000 -1.20000 AFIX 0 C123 1 -0.001378 0.250718 0.464157 11.00000 0.01919 0.03569 = 0.02800 -0.00490 -0.00115 0.00490 C124 1 -0.056347 0.244942 0.408522 11.00000 0.01649 0.02895 = 0.04256 -0.01012 -0.00360 0.00175 AFIX 43 H124 2 -0.131884 0.243022 0.418989 11.00000 -1.20000 AFIX 0 C125 1 0.001784 0.242034 0.337129 11.00000 0.02169 0.03236 = 0.04413 -0.02001 -0.01027 0.00216 C126 1 0.112806 0.244596 0.321674 11.00000 0.02023 0.02179 = 0.03091 -0.01339 -0.00611 0.00143 AFIX 43 H126 2 0.150619 0.242127 0.272281 11.00000 -1.20000 AFIX 0 DELU .008 C11A > F23D SIMU .008 C11A > F23D PART 1 SAME .005 C11A F11A > F13A C12A 1 -0.053340 0.239635 0.268468 10.50000 0.03035 0.06249 = 0.05833 -0.03564 -0.02210 0.00256 F24A 4 -0.014535 0.215561 0.603100 10.50000 0.05588 0.09074 = 0.02775 -0.00337 0.00039 0.01559 F25A 4 -0.158137 0.241908 0.556172 10.50000 0.03891 0.18742 = 0.05502 -0.02532 0.00784 0.00305 F26A 4 -0.056782 0.339926 0.537835 10.50000 0.13192 0.09093 = 0.05700 -0.03308 0.01595 0.04355 SAME .005 C11A F11A > F13A C12C 1 -0.062679 0.264862 0.540462 10.50000 0.03575 0.07908 = 0.03066 -0.01278 0.00023 0.01287 F21B 4 -0.032364 0.173468 0.253532 10.50000 0.04703 0.07298 = 0.07747 -0.05535 -0.02763 0.01371 F22B 4 -0.155982 0.253852 0.283617 10.50000 0.03593 0.09725 = 0.06582 -0.05231 -0.03892 0.03588 F23B 4 -0.019166 0.303378 0.198324 10.50000 0.03884 0.08619 = 0.04956 -0.01321 -0.02077 -0.01409 PART 2 SAME .005 C11A F11A > F13A C12B 1 -0.054582 0.234065 0.279565 10.50000 0.03050 0.06665 = 0.06001 -0.04161 -0.01900 0.00750 F24B 4 -0.009593 0.239482 0.597650 10.50000 0.04031 0.08388 = 0.03157 -0.02571 -0.00892 0.01343 F25B 4 -0.142606 0.193558 0.573550 10.50000 0.03909 0.07646 = 0.04171 -0.00945 0.01519 -0.01741 F26B 4 -0.120493 0.321990 0.533059 10.50000 0.06371 0.08071 = 0.03567 -0.02336 0.00336 0.04943 SAME .005 C11A F11A > F13A C12D 1 -0.062928 0.250263 0.541806 10.50000 0.02809 0.06471 = 0.03311 -0.01298 0.00016 0.01434 F21D 4 -0.001833 0.185002 0.239555 10.50000 0.03247 0.08794 = 0.05613 -0.04691 -0.01381 -0.00041 F22D 4 -0.150510 0.208672 0.305362 10.50000 0.03172 0.16821 = 0.10253 -0.08339 -0.00749 -0.02613 F23D 4 -0.060149 0.308276 0.215370 10.50000 0.09149 0.08679 = 0.08882 -0.02661 -0.06499 0.02221 PART 0 C131 1 0.323351 0.142362 0.403890 11.00000 0.01733 0.01890 = 0.02240 -0.00794 -0.00580 0.00331 C132 1 0.331591 0.101323 0.484551 11.00000 0.01850 0.02161 = 0.02051 -0.00898 -0.00315 0.00291 AFIX 43 H132 2 0.328481 0.133108 0.517716 11.00000 -1.20000 AFIX 0 C133 1 0.344156 0.015661 0.517423 11.00000 0.02178 0.02414 = 0.02545 -0.00410 -0.00175 0.00676 C134 1 0.349296 -0.033140 0.470536 11.00000 0.04492 0.01825 = 0.03716 -0.00685 -0.00730 0.00894 AFIX 43 H134 2 0.358014 -0.091692 0.492756 11.00000 -1.20000 AFIX 0 C135 1 0.341321 0.006206 0.390513 11.00000 0.05053 0.02256 = 0.03691 -0.01344 -0.01506 0.01070 C136 1 0.327319 0.091540 0.358960 11.00000 0.03761 0.02123 = 0.02684 -0.01057 -0.01337 0.00753 AFIX 43 H136 2 0.320101 0.116621 0.304441 11.00000 -1.20000 AFIX 0 DELU .008 C13A > F36D SIMU .008 C13A > F36D PART 1 SAME .005 C11A F11A > F13A C13A 1 0.343233 -0.032406 0.601571 10.50000 0.03810 0.02973 = 0.02506 -0.00745 -0.00111 0.00892 F31A 4 0.349462 0.018027 0.641743 10.50000 0.06110 0.03228 = 0.01777 -0.00687 -0.00299 0.00373 F32A 4 0.427886 -0.084380 0.612277 10.50000 0.03467 0.04246 = 0.02604 -0.00273 -0.00924 0.01702 F33A 4 0.257699 -0.076642 0.640092 10.50000 0.04165 0.03190 = 0.03032 0.00262 0.00896 -0.00529 SAME .005 C11A F11A > F13A C13C 1 0.352030 -0.039317 0.331647 10.50000 0.09582 0.03191 = 0.04794 -0.02639 -0.01909 0.00853 F34A 4 0.431331 -0.008635 0.268910 10.50000 0.09770 0.04060 = 0.04113 -0.02189 0.00496 0.00928 F35A 4 0.265222 -0.028860 0.298744 10.50000 0.09729 0.04759 = 0.05472 -0.03894 -0.05257 0.02555 F36A 4 0.373286 -0.119257 0.361808 10.50000 0.07957 0.02179 = 0.05003 -0.02007 -0.02265 0.00341 PART 2 SAME .005 C11A F11A > F13A C13B 1 0.357662 -0.021405 0.606010 10.50000 0.03066 0.03258 = 0.02213 -0.00269 -0.00390 0.01041 F31B 4 0.402866 0.028630 0.631828 10.50000 0.09390 0.04774 = 0.03227 -0.00799 -0.02826 0.00195 F32B 4 0.416522 -0.091781 0.622579 10.50000 0.07176 0.03312 = 0.03010 -0.00012 -0.01092 0.02268 F33B 4 0.264531 -0.039177 0.653672 10.50000 0.04371 0.11290 = 0.04044 0.00131 0.00651 0.01631 SAME .005 C11A F11A > F13A C13D 1 0.350948 -0.042696 0.339069 10.50000 0.10764 0.03740 = 0.05397 -0.01791 -0.01949 0.01191 F34D 4 0.391717 -0.002349 0.261487 10.50000 0.15874 0.04264 = 0.04707 -0.01669 -0.02695 0.01961 F35D 4 0.256128 -0.067135 0.338089 10.50000 0.12911 0.10259 = 0.12890 -0.07783 -0.02351 -0.00741 F36D 4 0.412928 -0.109303 0.361734 10.50000 0.13757 0.03510 = 0.05234 -0.02836 -0.00628 0.02063 PART 0 C141 1 0.357906 0.279275 0.270664 11.00000 0.01949 0.02220 = 0.02133 -0.00879 -0.00383 -0.00378 C142 1 0.456854 0.247322 0.243712 11.00000 0.02259 0.03405 = 0.02251 -0.01254 -0.00497 0.00022 AFIX 43 H142 2 0.487410 0.199815 0.279449 11.00000 -1.20000 AFIX 0 C143 1 0.511977 0.283471 0.165544 11.00000 0.02194 0.04772 = 0.02536 -0.01625 0.00076 -0.00982 C144 1 0.470123 0.352770 0.111887 11.00000 0.03706 0.04653 = 0.02504 -0.00736 0.00439 -0.01982 AFIX 43 H144 2 0.507003 0.376932 0.058758 11.00000 -1.20000 AFIX 0 C145 1 0.373620 0.386004 0.137263 11.00000 0.04071 0.02907 = 0.02880 0.00166 -0.00561 -0.01295 C146 1 0.318503 0.350611 0.214978 11.00000 0.02632 0.02147 = 0.02707 -0.00639 -0.00275 -0.00555 AFIX 43 H146 2 0.252555 0.375342 0.230747 11.00000 -1.20000 AFIX 0 DELU .008 C14A > F46D SIMU .008 C14A > F46D PART 1 SAME .005 C11A F11A > F13A C14A 1 0.616141 0.245022 0.142580 10.50000 0.02810 0.07752 = 0.03881 -0.03537 0.00176 -0.00649 F41A 4 0.610012 0.164726 0.150761 10.50000 0.04344 0.09153 = 0.08798 -0.07052 -0.00256 -0.00016 F42A 4 0.685025 0.242351 0.189681 10.50000 0.02745 0.07175 = 0.05012 -0.03814 -0.00660 0.00889 F43A 4 0.661897 0.283186 0.068114 10.50000 0.04706 0.14581 = 0.04655 -0.00117 0.01944 0.01126 SAME .005 C11A F11A > F13A C14C 1 0.329030 0.458304 0.075715 10.50000 0.06592 0.03605 = 0.02779 0.00374 -0.00981 -0.00861 F44A 4 0.222424 0.455882 0.083927 10.50000 0.06195 0.06250 = 0.06268 0.02959 -0.01359 0.01059 F45A 4 0.366074 0.466257 -0.000323 10.50000 0.07565 0.06030 = 0.02631 0.00495 -0.01000 -0.01055 F46A 4 0.348431 0.528301 0.083152 10.50000 0.11787 0.03622 = 0.06204 -0.00511 -0.01857 0.00210 PART 2 SAME .005 C11A F11A > F13A C14B 1 0.617324 0.242403 0.141509 10.50000 0.02646 0.07525 = 0.04135 -0.03255 0.00260 -0.00506 F41B 4 0.615610 0.158627 0.173171 10.50000 0.03674 0.05947 = 0.03650 -0.02055 -0.00103 0.01192 F42B 4 0.700002 0.261988 0.165098 10.50000 0.02872 0.10275 = 0.06312 -0.06057 0.00193 -0.00739 F43B 4 0.642603 0.261728 0.063493 10.50000 0.04883 0.07596 = 0.04110 -0.04203 0.00383 0.00583 SAME .005 C11A F11A > F13A C14D 1 0.331666 0.466924 0.085628 10.50000 0.06805 0.03453 = 0.03224 0.00422 -0.00071 -0.00442 F44D 4 0.235677 0.493432 0.115027 10.50000 0.07661 0.05920 = 0.05321 0.02318 0.00328 0.02814 F45D 4 0.321261 0.461012 0.016637 10.50000 0.09327 0.05834 = 0.04386 0.00053 -0.02568 -0.00197 F46D 4 0.396028 0.528833 0.067757 10.50000 0.08806 0.02809 = 0.04508 0.00240 0.00646 -0.01938 PART 0 HKLF 4 REM E_VM_060_FINAL_a.res in P-1 REM wR2 = 0.1722, GooF = S = 1.030, Restrained GooF = 1.068 for all data REM R1 = 0.0571 for 13417 Fo > 4sig(Fo) and 0.0616 for all 14929 data REM 1281 parameters refined using 1626 restraints END WGHT 0.1037 8.1931 REM Instructions for potential hydrogen bonds HTAB N1 F12A HTAB N1 F12B HTAB C2 F12A REM Highest difference peak 1.684, deepest hole -0.984, 1-sigma level 0.104 Q1 1 -0.1246 0.1529 0.3342 11.00000 0.05 1.68 Q2 1 0.2353 -0.1147 0.3969 11.00000 0.05 1.66 Q3 1 -0.1167 0.2927 0.2559 11.00000 0.05 1.19 Q4 1 0.9025 0.7122 0.3345 11.00000 0.05 1.06 Q5 1 0.6773 0.3380 0.0817 11.00000 0.05 1.04 ; _shelx_res_checksum 77581 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 0.68781(2) 0.76358(2) 0.22797(2) 0.02238(10) Uani 1 1 d . . . . . P1 P 0.81959(6) 0.84927(5) 0.12946(5) 0.02040(17) Uani 1 1 d . . . . . P2 P 0.61054(6) 0.71048(5) 0.15051(5) 0.02179(17) Uani 1 1 d . . . . . N1 N 0.7300(2) 0.54656(19) 0.33450(19) 0.0347(7) Uani 1 1 d . . . . . H1 H 0.684751 0.508828 0.340472 0.042 Uiso 1 1 calc R U . . . C1 C 0.8422(3) 0.5348(2) 0.3257(2) 0.0340(8) Uani 1 1 d . . . . . C2 C 0.9025(3) 0.4662(2) 0.3223(2) 0.0391(8) Uani 1 1 d . . . . . H2 H 0.871647 0.417285 0.325477 0.047 Uiso 1 1 calc R U . . . C3 C 1.0097(3) 0.4724(2) 0.3142(2) 0.0394(8) Uani 1 1 d . . . . . H3 H 1.053900 0.425804 0.311462 0.047 Uiso 1 1 calc R U . . . C4 C 1.0587(3) 0.5425(2) 0.3097(2) 0.0394(9) Uani 1 1 d . . . . . H4 H 1.133924 0.542873 0.304849 0.047 Uiso 1 1 calc R U . . . C5 C 0.9957(3) 0.6125(2) 0.3124(2) 0.0408(9) Uani 1 1 d . . . . . H5 H 1.026801 0.661364 0.309392 0.049 Uiso 1 1 calc R U . . . C6 C 0.8839(3) 0.6081(2) 0.31992(19) 0.0322(7) Uani 1 1 d . . . . . C7 C 0.7962(3) 0.6666(2) 0.32320(19) 0.0341(8) Uani 1 1 d . . . . . C8 C 0.7893(3) 0.7478(3) 0.3246(2) 0.0381(8) Uani 1 1 d . . . . . H8 H 0.855336 0.780134 0.310497 0.046 Uiso 1 1 calc R U . . . C9 C 0.6902(4) 0.7845(3) 0.3413(2) 0.0425(10) Uani 1 1 d . . . . . H9 H 0.685664 0.842262 0.341719 0.051 Uiso 1 1 calc R U . . . C10 C 0.5956(4) 0.7440(3) 0.3482(2) 0.0460(11) Uani 1 1 d . . . . . H10 H 0.525148 0.773701 0.353952 0.055 Uiso 1 1 calc R U . . . C11 C 0.6001(3) 0.6664(3) 0.3387(2) 0.0400(9) Uani 1 1 d . . . . . H11 H 0.534415 0.640636 0.337208 0.048 Uiso 1 1 calc R U . . . C12 C 0.7030(3) 0.6256(2) 0.3323(2) 0.0371(8) Uani 1 1 d . . . . . C13 C 0.5862(3) 0.8723(2) 0.1859(2) 0.0276(7) Uani 1 1 d . . . . . H13A H 0.516037 0.863760 0.220313 0.041 Uiso 1 1 calc R U . . . H13B H 0.578290 0.881653 0.131005 0.041 Uiso 1 1 calc R U . . . H13C H 0.618270 0.920627 0.187289 0.041 Uiso 1 1 calc R U . . . C14 C 0.9054(3) 0.8912(2) 0.17495(19) 0.0265(6) Uani 1 1 d . . . . . C15 C 1.0162(3) 0.8787(2) 0.1632(2) 0.0310(7) Uani 1 1 d . . . . . H15 H 1.049306 0.847853 0.130863 0.037 Uiso 1 1 calc R U . . . C16 C 1.0778(3) 0.9115(3) 0.1992(3) 0.0417(9) Uani 1 1 d . . . . . H16 H 1.152789 0.901736 0.192198 0.050 Uiso 1 1 calc R U . . . C17 C 1.0308(4) 0.9580(3) 0.2447(3) 0.0488(10) Uani 1 1 d . . . . . H17 H 1.073536 0.981149 0.267957 0.059 Uiso 1 1 calc R U . . . C18 C 0.9213(4) 0.9709(3) 0.2565(3) 0.0454(10) Uani 1 1 d . . . . . H18 H 0.889003 1.002994 0.287864 0.054 Uiso 1 1 calc R U . . . C19 C 0.8590(3) 0.9372(2) 0.2226(2) 0.0341(8) Uani 1 1 d . . . . . H19 H 0.783768 0.945412 0.231864 0.041 Uiso 1 1 calc R U . . . C20 C 0.7777(2) 0.94478(19) 0.05372(18) 0.0240(6) Uani 1 1 d . . . . . C21 C 0.7762(3) 1.0224(2) 0.0592(2) 0.0385(8) Uani 1 1 d . . . . . H21 H 0.805361 1.028925 0.100471 0.046 Uiso 1 1 calc R U . . . C22 C 0.7325(4) 1.0912(2) 0.0049(2) 0.0440(10) Uani 1 1 d . . . . . H22 H 0.732268 1.144092 0.009464 0.053 Uiso 1 1 calc R U . . . C23 C 0.6901(3) 1.0833(2) -0.0549(2) 0.0416(9) Uani 1 1 d . . . . . H23 H 0.658253 1.130058 -0.090569 0.050 Uiso 1 1 calc R U . . . C24 C 0.6938(4) 1.0070(3) -0.0631(3) 0.0460(10) Uani 1 1 d . . . . . H24 H 0.665672 1.001394 -0.105216 0.055 Uiso 1 1 calc R U . . . C25 C 0.7388(3) 0.9383(2) -0.0099(2) 0.0356(8) Uani 1 1 d . . . . . H25 H 0.743120 0.886373 -0.016918 0.043 Uiso 1 1 calc R U . . . C26 C 0.9173(2) 0.8003(2) 0.07126(18) 0.0232(6) Uani 1 1 d . . . . . C27 C 0.9464(3) 0.7174(2) 0.1090(2) 0.0262(6) Uani 1 1 d . . . . . H27 H 0.913297 0.688389 0.162288 0.031 Uiso 1 1 calc R U . . . C28 C 1.0236(3) 0.6765(2) 0.0693(2) 0.0355(8) Uani 1 1 d . . . . . H28 H 1.043493 0.620284 0.095615 0.043 Uiso 1 1 calc R U . . . C29 C 1.0706(3) 0.7185(3) -0.0085(2) 0.0386(9) Uani 1 1 d . . . . . H29 H 1.121970 0.690782 -0.036196 0.046 Uiso 1 1 calc R U . . . C30 C 1.0429(3) 0.8014(3) -0.0465(2) 0.0384(8) Uani 1 1 d . . . . . H30 H 1.075677 0.829872 -0.100045 0.046 Uiso 1 1 calc R U . . . C31 C 0.9680(3) 0.8426(2) -0.0070(2) 0.0297(7) Uani 1 1 d . . . . . H31 H 0.951015 0.899478 -0.032898 0.036 Uiso 1 1 calc R U . . . C32 C 0.6430(3) 0.7494(2) 0.04075(19) 0.0261(6) Uani 1 1 d . . . . . C33 C 0.7367(3) 0.7244(2) 0.0005(2) 0.0310(7) Uani 1 1 d . . . . . H33 H 0.782102 0.683277 0.030304 0.037 Uiso 1 1 calc R U . . . C34 C 0.7652(4) 0.7584(3) -0.0823(2) 0.0422(9) Uani 1 1 d . . . . . H34 H 0.829909 0.741306 -0.108547 0.051 Uiso 1 1 calc R U . . . C35 C 0.6983(4) 0.8174(3) -0.1259(2) 0.0471(11) Uani 1 1 d . . . . . H35 H 0.717578 0.841411 -0.182303 0.057 Uiso 1 1 calc R U . . . C36 C 0.6038(4) 0.8416(3) -0.0878(2) 0.0446(10) Uani 1 1 d . . . . . H36 H 0.557071 0.880637 -0.118250 0.053 Uiso 1 1 calc R U . . . C37 C 0.5766(3) 0.8089(2) -0.0050(2) 0.0351(8) Uani 1 1 d . . . . . H37 H 0.512401 0.827231 0.020749 0.042 Uiso 1 1 calc R U . . . C38 C 0.4633(3) 0.7156(2) 0.1657(2) 0.0302(7) Uani 1 1 d . . . . . C39 C 0.4019(3) 0.7370(2) 0.2277(2) 0.0364(8) Uani 1 1 d . . . . . H39 H 0.435582 0.752659 0.261764 0.044 Uiso 1 1 calc R U . . . C40 C 0.2906(3) 0.7355(3) 0.2400(3) 0.0470(11) Uani 1 1 d . . . . . H40 H 0.249097 0.749877 0.282567 0.056 Uiso 1 1 calc R U . . . C41 C 0.2409(3) 0.7131(3) 0.1903(3) 0.0498(12) Uani 1 1 d . . . . . H41 H 0.165339 0.713588 0.197981 0.060 Uiso 1 1 calc R U . . . C42 C 0.3012(3) 0.6899(2) 0.1292(3) 0.0428(10) Uani 1 1 d . . . . . H42 H 0.267107 0.673159 0.095946 0.051 Uiso 1 1 calc R U . . . C43 C 0.4121(3) 0.6914(2) 0.1170(2) 0.0353(8) Uani 1 1 d . . . . . H43 H 0.453370 0.675780 0.075047 0.042 Uiso 1 1 calc R U . . . C44 C 0.6336(3) 0.59736(19) 0.17748(19) 0.0253(6) Uani 1 1 d . . . . . C45 C 0.5507(3) 0.5423(2) 0.2160(2) 0.0303(7) Uani 1 1 d . . . . . H45 H 0.480511 0.563214 0.228011 0.036 Uiso 1 1 calc R U . . . C46 C 0.5697(3) 0.4568(2) 0.2372(2) 0.0366(8) Uani 1 1 d . . . . . H46 H 0.512544 0.420151 0.263468 0.044 Uiso 1 1 calc R U . . . C47 C 0.6707(3) 0.4255(2) 0.2201(2) 0.0382(9) Uani 1 1 d . . . . . H47 H 0.683051 0.367444 0.233388 0.046 Uiso 1 1 calc R U . . . C48 C 0.7545(3) 0.4792(2) 0.1834(2) 0.0380(8) Uani 1 1 d . . . . . H48 H 0.824331 0.457738 0.171539 0.046 Uiso 1 1 calc R U . . . C49 C 0.7369(3) 0.5643(2) 0.1637(2) 0.0315(7) Uani 1 1 d . . . . . H49 H 0.795285 0.600319 0.140755 0.038 Uiso 1 1 calc R U . . . B1 B 0.2999(3) 0.2422(2) 0.36455(19) 0.0175(6) Uani 1 1 d . . . . . C111 C 0.3529(2) 0.29537(18) 0.40500(17) 0.0183(5) Uani 1 1 d . . . . . C112 C 0.4572(2) 0.27497(18) 0.42263(17) 0.0192(6) Uani 1 1 d . . . . . H112 H 0.491180 0.224808 0.419283 0.023 Uiso 1 1 calc R U . . . C113 C 0.5109(2) 0.32611(18) 0.44454(17) 0.0200(6) Uani 1 1 d . . . . . C114 C 0.4641(2) 0.39964(19) 0.45162(18) 0.0211(6) Uani 1 1 d . . . . . H114 H 0.501028 0.434299 0.467322 0.025 Uiso 1 1 calc R U . . . C115 C 0.3620(2) 0.42049(18) 0.43495(18) 0.0205(6) Uani 1 1 d . . . . . C116 C 0.3075(2) 0.36934(18) 0.41202(17) 0.0204(6) Uani 1 1 d . . . . . H116 H 0.237587 0.385520 0.400918 0.025 Uiso 1 1 calc R U . . . C11A C 0.6259(12) 0.3059(8) 0.4635(8) 0.024(2) Uani 0.5 1 d D U P A 1 F11A F 0.6644(15) 0.2347(7) 0.4531(6) 0.0271(18) Uani 0.5 1 d D U P A 1 F12A F 0.697(2) 0.3633(8) 0.4178(12) 0.031(3) Uani 0.5 1 d D U P A 1 F13A F 0.6291(17) 0.2952(8) 0.5385(8) 0.0274(17) Uani 0.5 1 d D U P A 1 C11C C 0.3111(10) 0.5025(7) 0.4362(7) 0.0247(18) Uani 0.5 1 d D U P B 1 F14A F 0.2917(10) 0.5526(11) 0.3638(6) 0.0325(18) Uani 0.5 1 d D U P B 1 F15A F 0.3703(7) 0.5461(6) 0.4589(5) 0.0427(18) Uani 0.5 1 d D U P B 1 F16A F 0.2177(11) 0.4921(16) 0.4844(8) 0.041(2) Uani 0.5 1 d D U P B 1 C11B C 0.6203(12) 0.3039(7) 0.4580(8) 0.0204(17) Uani 0.5 1 d D U P A 2 F11B F 0.6664(15) 0.2445(8) 0.4300(6) 0.033(2) Uani 0.5 1 d D U P A 2 F12B F 0.682(2) 0.3697(8) 0.4197(12) 0.028(2) Uani 0.5 1 d D U P A 2 F13B F 0.6302(18) 0.2781(8) 0.5340(8) 0.041(3) Uani 0.5 1 d D U P A 2 C11D C 0.3066(11) 0.4971(7) 0.4428(7) 0.029(2) Uani 0.5 1 d D U P B 2 F14B F 0.3145(11) 0.5576(11) 0.3705(5) 0.042(2) Uani 0.5 1 d D U P B 2 F15B F 0.3505(8) 0.5259(6) 0.4879(5) 0.0453(19) Uani 0.5 1 d D U P B 2 F16B F 0.2035(11) 0.4906(16) 0.4724(8) 0.038(2) Uani 0.5 1 d D U P B 2 C121 C 0.1700(2) 0.25073(17) 0.37738(18) 0.0186(5) Uani 1 1 d . U . . . C122 C 0.1099(2) 0.25356(19) 0.44882(19) 0.0237(6) Uani 1 1 d . U . . . H122 H 0.145430 0.257527 0.488219 0.028 Uiso 1 1 calc R U . . . C123 C -0.0014(3) 0.2507(2) 0.4642(2) 0.0303(7) Uani 1 1 d . U . . . C124 C -0.0563(3) 0.2449(2) 0.4085(2) 0.0305(7) Uani 1 1 d . U . . . H124 H -0.131884 0.243022 0.418989 0.037 Uiso 1 1 calc R U . . . C125 C 0.0018(3) 0.2420(2) 0.3371(2) 0.0304(7) Uani 1 1 d . U . . . C126 C 0.1128(2) 0.24460(19) 0.3217(2) 0.0231(6) Uani 1 1 d . U . . . H126 H 0.150619 0.242127 0.272281 0.028 Uiso 1 1 calc R U . . . C12A C -0.053(3) 0.240(2) 0.2685(13) 0.0445(18) Uani 0.5 1 d . U P C 1 F24A F -0.0145(10) 0.2156(6) 0.6031(11) 0.066(3) Uani 0.5 1 d D U P D 1 F25A F -0.1581(6) 0.2419(7) 0.5562(5) 0.102(3) Uani 0.5 1 d D U P D 1 F26A F -0.0568(8) 0.3399(5) 0.5378(5) 0.099(2) Uani 0.5 1 d D U P D 1 C12C C -0.063(3) 0.2649(13) 0.5405(18) 0.052(2) Uani 0.5 1 d . U P D 1 F21B F -0.0324(7) 0.1735(5) 0.2535(8) 0.056(2) Uani 0.5 1 d D U P C 1 F22B F -0.1560(5) 0.2539(4) 0.2836(4) 0.0580(17) Uani 0.5 1 d D U P C 1 F23B F -0.0192(5) 0.3034(5) 0.1983(5) 0.0585(19) Uani 0.5 1 d D U P C 1 C12B C -0.055(3) 0.234(2) 0.2796(13) 0.0459(19) Uani 0.5 1 d . U P C 2 F24B F -0.0096(9) 0.2395(6) 0.5976(10) 0.0511(19) Uani 0.5 1 d D U P D 2 F25B F -0.1426(5) 0.1936(4) 0.5735(4) 0.0578(16) Uani 0.5 1 d D U P D 2 F26B F -0.1205(5) 0.3220(4) 0.5331(4) 0.0648(19) Uani 0.5 1 d D U P D 2 C12D C -0.063(2) 0.2503(11) 0.5418(17) 0.045(2) Uani 0.5 1 d . U P D 2 F21D F -0.0018(6) 0.1850(5) 0.2396(7) 0.0519(19) Uani 0.5 1 d D U P C 2 F22D F -0.1505(5) 0.2087(6) 0.3054(5) 0.090(2) Uani 0.5 1 d D U P C 2 F23D F -0.0601(7) 0.3083(5) 0.2154(7) 0.085(2) Uani 0.5 1 d D U P C 2 C131 C 0.3234(2) 0.14236(18) 0.40389(18) 0.0193(6) Uani 1 1 d . . . . . C132 C 0.3316(2) 0.10132(18) 0.48455(18) 0.0201(6) Uani 1 1 d . . . . . H132 H 0.328481 0.133108 0.517716 0.024 Uiso 1 1 calc R U . . . C133 C 0.3442(2) 0.0157(2) 0.5174(2) 0.0260(7) Uani 1 1 d . . . . . C134 C 0.3493(3) -0.0331(2) 0.4705(2) 0.0350(8) Uani 1 1 d . . . . . H134 H 0.358014 -0.091692 0.492756 0.042 Uiso 1 1 calc R U . . . C135 C 0.3413(3) 0.0062(2) 0.3905(2) 0.0356(8) Uani 1 1 d . . . . . C136 C 0.3273(3) 0.0915(2) 0.3590(2) 0.0275(7) Uani 1 1 d . . . . . H136 H 0.320101 0.116621 0.304441 0.033 Uiso 1 1 calc R U . . . C13A C 0.3432(6) -0.0324(5) 0.6016(5) 0.0330(17) Uani 0.5 1 d D U P E 1 F31A F 0.3495(5) 0.0180(4) 0.6417(4) 0.0386(12) Uani 0.5 1 d D U P E 1 F32A F 0.4279(6) -0.0844(7) 0.6123(11) 0.038(2) Uani 0.5 1 d D U P E 1 F33A F 0.2577(4) -0.0766(3) 0.6401(3) 0.0404(12) Uani 0.5 1 d D U P E 1 C13C C 0.3520(5) -0.0393(4) 0.3316(5) 0.055(2) Uani 0.5 1 d D U P F 1 F34A F 0.4313(6) -0.0086(6) 0.2689(6) 0.061(2) Uani 0.5 1 d D U P F 1 F35A F 0.2652(5) -0.0289(4) 0.2987(4) 0.0568(15) Uani 0.5 1 d D U P F 1 F36A F 0.3733(6) -0.1193(4) 0.3618(6) 0.0471(16) Uani 0.5 1 d D U P F 1 C13B C 0.3577(6) -0.0214(6) 0.6060(5) 0.0314(17) Uani 0.5 1 d D U P E 2 F31B F 0.4029(6) 0.0286(4) 0.6318(4) 0.0575(17) Uani 0.5 1 d D U P E 2 F32B F 0.4165(8) -0.0918(7) 0.6226(12) 0.050(3) Uani 0.5 1 d D U P E 2 F33B F 0.2645(5) -0.0392(5) 0.6537(4) 0.077(2) Uani 0.5 1 d D U P E 2 C13D C 0.3509(7) -0.0427(5) 0.3391(6) 0.066(2) Uani 0.5 1 d D U P F 2 F34D F 0.3917(8) -0.0023(7) 0.2615(7) 0.083(3) Uani 0.5 1 d D U P F 2 F35D F 0.2561(7) -0.0671(6) 0.3381(6) 0.109(2) Uani 0.5 1 d D U P F 2 F36D F 0.4129(8) -0.1093(5) 0.3617(6) 0.075(3) Uani 0.5 1 d D U P F 2 C141 C 0.3579(2) 0.27927(19) 0.27066(18) 0.0204(6) Uani 1 1 d . . . . . C142 C 0.4569(3) 0.2473(2) 0.24371(19) 0.0256(6) Uani 1 1 d . . . . . H142 H 0.487410 0.199815 0.279449 0.031 Uiso 1 1 calc R U . . . C143 C 0.5120(3) 0.2835(2) 0.1655(2) 0.0308(7) Uani 1 1 d . . . . . C144 C 0.4701(3) 0.3528(3) 0.1119(2) 0.0378(8) Uani 1 1 d . . . . . H144 H 0.507003 0.376932 0.058758 0.045 Uiso 1 1 calc R U . . . C145 C 0.3736(3) 0.3860(2) 0.1373(2) 0.0355(8) Uani 1 1 d . . . . . C146 C 0.3185(3) 0.35061(19) 0.2150(2) 0.0255(6) Uani 1 1 d . . . . . H146 H 0.252555 0.375342 0.230747 0.031 Uiso 1 1 calc R U . . . C14A C 0.6161(7) 0.2450(6) 0.1426(5) 0.045(2) Uani 0.5 1 d D U P G 1 F41A F 0.6100(12) 0.1647(6) 0.1508(6) 0.065(2) Uani 0.5 1 d D U P G 1 F42A F 0.6850(8) 0.2424(6) 0.1897(4) 0.0458(18) Uani 0.5 1 d D U P G 1 F43A F 0.6619(10) 0.2832(7) 0.0681(4) 0.094(3) Uani 0.5 1 d D U P G 1 C14C C 0.3290(5) 0.4583(5) 0.0757(4) 0.0468(19) Uani 0.5 1 d D U P H 1 F44A F 0.2224(4) 0.4559(4) 0.0839(4) 0.078(2) Uani 0.5 1 d D U P H 1 F45A F 0.3661(6) 0.4663(6) -0.0003(4) 0.0591(19) Uani 0.5 1 d D U P H 1 F46A F 0.3484(7) 0.5283(6) 0.0832(6) 0.075(2) Uani 0.5 1 d D U P H 1 C14B C 0.6173(7) 0.2424(6) 0.1415(5) 0.045(2) Uani 0.5 1 d D U P G 2 F41B F 0.6156(11) 0.1586(5) 0.1732(5) 0.0450(18) Uani 0.5 1 d D U P G 2 F42B F 0.7000(9) 0.2620(7) 0.1651(5) 0.057(2) Uani 0.5 1 d D U P G 2 F43B F 0.6426(9) 0.2617(5) 0.0635(4) 0.0515(17) Uani 0.5 1 d D U P G 2 C14D C 0.3317(5) 0.4669(5) 0.0856(5) 0.050(2) Uani 0.5 1 d D U P H 2 F44D F 0.2357(5) 0.4934(4) 0.1150(4) 0.080(2) Uani 0.5 1 d D U P H 2 F45D F 0.3213(7) 0.4610(6) 0.0166(5) 0.068(2) Uani 0.5 1 d D U P H 2 F46D F 0.3960(6) 0.5288(5) 0.0678(5) 0.0595(19) Uani 0.5 1 d D U P H 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 0.02503(15) 0.02221(15) 0.01556(14) -0.00460(10) -0.00050(10) 0.00492(10) P1 0.0219(4) 0.0213(4) 0.0181(4) -0.0081(3) -0.0033(3) 0.0031(3) P2 0.0192(4) 0.0189(4) 0.0209(4) -0.0005(3) -0.0024(3) 0.0009(3) N1 0.0288(15) 0.0285(15) 0.0373(17) -0.0014(13) -0.0038(12) -0.0011(12) C1 0.0339(18) 0.0350(18) 0.0246(16) 0.0019(14) -0.0084(14) -0.0046(14) C2 0.037(2) 0.036(2) 0.038(2) -0.0046(16) -0.0084(16) -0.0021(16) C3 0.037(2) 0.0315(18) 0.042(2) -0.0026(16) -0.0083(16) 0.0004(15) C4 0.0253(17) 0.041(2) 0.045(2) -0.0045(17) -0.0103(15) -0.0020(15) C5 0.048(2) 0.0351(19) 0.0338(19) -0.0009(16) -0.0116(17) -0.0128(17) C6 0.0417(19) 0.0299(17) 0.0188(15) -0.0023(13) -0.0082(14) 0.0091(15) C7 0.041(2) 0.0390(19) 0.0157(15) -0.0042(14) -0.0058(13) 0.0084(15) C8 0.050(2) 0.046(2) 0.0189(16) -0.0129(15) -0.0088(15) 0.0016(17) C9 0.070(3) 0.036(2) 0.0177(16) -0.0097(14) -0.0027(16) 0.0068(19) C10 0.047(2) 0.054(2) 0.0194(17) -0.0035(16) 0.0063(15) 0.0197(19) C11 0.041(2) 0.041(2) 0.0219(17) 0.0057(15) 0.0002(15) -0.0062(16) C12 0.055(2) 0.0275(17) 0.0173(15) 0.0011(13) 0.0005(15) 0.0046(16) C13 0.0272(16) 0.0227(15) 0.0241(15) -0.0035(12) 0.0018(12) 0.0078(12) C14 0.0303(16) 0.0267(16) 0.0242(15) -0.0109(13) -0.0064(13) 0.0013(13) C15 0.0286(17) 0.0352(18) 0.0333(18) -0.0168(15) -0.0074(14) 0.0021(14) C16 0.036(2) 0.050(2) 0.048(2) -0.0237(19) -0.0138(17) -0.0023(17) C17 0.050(2) 0.062(3) 0.052(3) -0.034(2) -0.017(2) -0.006(2) C18 0.052(2) 0.052(2) 0.048(2) -0.036(2) -0.0105(19) 0.0009(19) C19 0.0347(18) 0.041(2) 0.0321(18) -0.0199(16) -0.0058(15) 0.0025(15) C20 0.0217(14) 0.0233(15) 0.0216(15) -0.0030(12) -0.0020(12) 0.0010(12) C21 0.055(2) 0.0285(18) 0.0310(18) -0.0114(15) -0.0074(17) 0.0062(16) C22 0.060(3) 0.0258(18) 0.037(2) -0.0072(16) 0.0012(18) 0.0081(17) C23 0.036(2) 0.0288(18) 0.040(2) 0.0088(16) -0.0045(16) 0.0032(15) C24 0.052(2) 0.036(2) 0.042(2) 0.0064(17) -0.0237(19) -0.0114(18) C25 0.042(2) 0.0242(16) 0.0379(19) -0.0004(14) -0.0170(16) -0.0089(14) C26 0.0202(14) 0.0306(16) 0.0229(15) -0.0148(13) -0.0029(11) -0.0002(12) C27 0.0230(15) 0.0308(17) 0.0268(16) -0.0133(13) -0.0049(12) 0.0033(12) C28 0.0263(17) 0.0366(19) 0.050(2) -0.0250(17) -0.0063(15) 0.0053(14) C29 0.0277(17) 0.050(2) 0.048(2) -0.0335(19) 0.0045(16) -0.0008(16) C30 0.0341(19) 0.050(2) 0.0344(19) -0.0234(17) 0.0082(15) -0.0096(16) C31 0.0317(17) 0.0323(17) 0.0248(16) -0.0114(14) 0.0008(13) -0.0063(14) C32 0.0307(16) 0.0252(15) 0.0212(15) -0.0034(12) -0.0075(12) -0.0086(13) C33 0.0370(18) 0.0320(17) 0.0262(17) -0.0116(14) -0.0059(14) -0.0061(14) C34 0.057(2) 0.046(2) 0.0268(18) -0.0173(17) -0.0016(17) -0.0120(19) C35 0.068(3) 0.053(2) 0.0227(18) -0.0079(17) -0.0127(18) -0.024(2) C36 0.052(2) 0.039(2) 0.038(2) 0.0068(17) -0.0269(19) -0.0189(18) C37 0.0291(17) 0.0315(18) 0.0358(19) 0.0042(15) -0.0121(14) -0.0111(14) C38 0.0196(15) 0.0215(15) 0.0355(18) 0.0054(13) -0.0028(13) -0.0005(12) C39 0.0286(17) 0.0271(17) 0.0342(19) 0.0065(14) 0.0022(14) 0.0040(14) C40 0.0294(19) 0.036(2) 0.047(2) 0.0100(17) 0.0072(17) 0.0052(16) C41 0.0214(17) 0.034(2) 0.066(3) 0.0127(19) -0.0022(18) -0.0020(15) C42 0.0258(18) 0.0278(18) 0.061(3) 0.0031(17) -0.0122(17) -0.0028(14) C43 0.0251(17) 0.0231(16) 0.046(2) 0.0027(15) -0.0090(15) -0.0012(13) C44 0.0269(16) 0.0202(14) 0.0247(15) -0.0021(12) -0.0074(12) 0.0019(12) C45 0.0290(17) 0.0245(16) 0.0294(17) 0.0011(13) -0.0068(13) -0.0024(13) C46 0.046(2) 0.0236(17) 0.0350(19) 0.0016(14) -0.0160(16) -0.0050(15) C47 0.060(2) 0.0216(16) 0.0359(19) -0.0084(14) -0.0228(18) 0.0073(16) C48 0.042(2) 0.0333(19) 0.039(2) -0.0140(16) -0.0138(16) 0.0156(16) C49 0.0288(17) 0.0297(17) 0.0320(18) -0.0077(14) -0.0045(14) 0.0033(13) B1 0.0174(15) 0.0172(15) 0.0197(15) -0.0084(12) -0.0044(12) 0.0012(11) C111 0.0190(13) 0.0187(13) 0.0165(13) -0.0058(11) -0.0023(10) -0.0008(11) C112 0.0174(13) 0.0182(13) 0.0209(14) -0.0068(11) -0.0015(11) 0.0007(10) C113 0.0177(14) 0.0198(14) 0.0198(14) -0.0043(11) -0.0018(11) -0.0021(11) C114 0.0220(14) 0.0211(14) 0.0211(14) -0.0074(12) -0.0051(11) -0.0024(11) C115 0.0222(14) 0.0210(14) 0.0197(14) -0.0088(11) -0.0046(11) 0.0014(11) C116 0.0202(14) 0.0222(14) 0.0202(14) -0.0086(11) -0.0060(11) 0.0023(11) C11A 0.016(3) 0.023(3) 0.030(3) -0.004(3) -0.003(3) -0.001(3) F11A 0.020(2) 0.022(3) 0.039(4) -0.010(3) -0.008(4) 0.002(2) F12A 0.013(7) 0.025(3) 0.045(4) -0.001(3) -0.002(3) -0.004(3) F13A 0.023(3) 0.034(4) 0.029(3) -0.014(2) -0.011(2) 0.001(3) C11C 0.027(3) 0.023(3) 0.033(3) -0.017(3) -0.013(3) 0.005(3) F14A 0.042(4) 0.020(3) 0.039(3) -0.008(2) -0.023(2) 0.006(3) F15A 0.043(3) 0.030(4) 0.076(5) -0.034(4) -0.034(4) 0.012(2) F16A 0.040(5) 0.037(4) 0.046(4) -0.023(3) 0.002(3) 0.009(4) C11B 0.017(3) 0.019(3) 0.027(3) -0.009(3) -0.004(3) -0.009(3) F11B 0.019(3) 0.032(4) 0.057(6) -0.025(4) -0.012(5) 0.005(3) F12B 0.009(5) 0.023(3) 0.046(4) -0.004(3) -0.005(3) -0.002(3) F13B 0.027(3) 0.052(6) 0.032(3) 0.000(3) -0.009(3) 0.006(5) C11D 0.031(3) 0.027(3) 0.035(3) -0.017(3) -0.012(3) 0.002(3) F14B 0.052(6) 0.024(3) 0.045(3) -0.005(3) -0.010(3) 0.007(4) F15B 0.053(4) 0.042(5) 0.063(4) -0.037(4) -0.033(4) 0.015(3) F16B 0.028(3) 0.037(3) 0.058(5) -0.029(4) -0.004(3) 0.006(3) C121 0.0180(13) 0.0120(12) 0.0238(14) -0.0041(10) -0.0043(11) 0.0007(10) C122 0.0205(14) 0.0247(14) 0.0232(14) -0.0059(12) -0.0050(11) 0.0037(11) C123 0.0192(14) 0.0357(17) 0.0280(15) -0.0049(13) -0.0012(12) 0.0049(12) C124 0.0165(14) 0.0290(16) 0.0426(18) -0.0101(14) -0.0036(12) 0.0017(12) C125 0.0217(14) 0.0324(16) 0.0441(17) -0.0200(14) -0.0103(13) 0.0022(12) C126 0.0202(14) 0.0218(14) 0.0309(15) -0.0134(12) -0.0061(12) 0.0014(11) C12A 0.030(3) 0.062(4) 0.058(4) -0.036(3) -0.022(4) 0.003(3) F24A 0.056(4) 0.091(5) 0.028(3) -0.003(5) 0.000(3) 0.016(4) F25A 0.039(3) 0.187(7) 0.055(4) -0.025(6) 0.008(3) 0.003(5) F26A 0.132(6) 0.091(4) 0.057(4) -0.033(3) 0.016(5) 0.044(4) C12C 0.036(3) 0.079(4) 0.031(3) -0.013(4) 0.000(3) 0.013(4) F21B 0.047(5) 0.073(4) 0.077(5) -0.055(3) -0.028(4) 0.014(3) F22B 0.036(3) 0.097(4) 0.066(4) -0.052(3) -0.039(2) 0.036(3) F23B 0.039(3) 0.086(4) 0.050(3) -0.013(3) -0.021(3) -0.014(3) C12B 0.030(3) 0.067(4) 0.060(4) -0.042(3) -0.019(4) 0.007(3) F24B 0.040(3) 0.084(5) 0.032(4) -0.026(4) -0.009(3) 0.013(3) F25B 0.039(3) 0.076(4) 0.042(3) -0.009(3) 0.015(2) -0.017(3) F26B 0.064(4) 0.081(4) 0.036(3) -0.023(3) 0.003(3) 0.049(3) C12D 0.028(3) 0.065(4) 0.033(3) -0.013(4) 0.000(3) 0.014(4) F21D 0.032(4) 0.088(4) 0.056(4) -0.047(3) -0.014(3) 0.000(3) F22D 0.032(3) 0.168(6) 0.103(5) -0.083(5) -0.007(3) -0.026(4) F23D 0.091(6) 0.087(4) 0.089(6) -0.027(4) -0.065(5) 0.022(4) C131 0.0173(13) 0.0189(14) 0.0224(14) -0.0079(11) -0.0058(11) 0.0033(10) C132 0.0185(13) 0.0216(14) 0.0205(14) -0.0090(12) -0.0032(11) 0.0029(11) C133 0.0218(15) 0.0241(15) 0.0254(16) -0.0041(13) -0.0017(12) 0.0068(12) C134 0.045(2) 0.0182(15) 0.0372(19) -0.0069(14) -0.0073(16) 0.0089(14) C135 0.051(2) 0.0226(16) 0.0369(19) -0.0134(15) -0.0151(16) 0.0107(15) C136 0.0376(18) 0.0212(15) 0.0268(16) -0.0106(13) -0.0134(14) 0.0075(13) C13A 0.038(3) 0.030(3) 0.025(3) -0.007(3) -0.001(3) 0.009(3) F31A 0.061(4) 0.032(2) 0.018(2) -0.0069(19) -0.003(3) 0.004(2) F32A 0.035(3) 0.042(4) 0.026(5) -0.003(3) -0.009(3) 0.017(3) F33A 0.042(2) 0.032(3) 0.030(3) 0.0026(19) 0.0090(19) -0.005(2) C13C 0.096(4) 0.032(3) 0.048(4) -0.026(3) -0.019(3) 0.009(3) F34A 0.098(5) 0.041(3) 0.041(4) -0.022(3) 0.005(3) 0.009(4) F35A 0.097(4) 0.048(3) 0.055(3) -0.039(3) -0.053(3) 0.026(3) F36A 0.080(4) 0.022(2) 0.050(3) -0.020(2) -0.023(3) 0.003(2) C13B 0.031(3) 0.033(3) 0.022(3) -0.003(3) -0.004(3) 0.010(3) F31B 0.094(5) 0.048(3) 0.032(3) -0.008(3) -0.028(4) 0.002(4) F32B 0.072(5) 0.033(3) 0.030(5) 0.000(3) -0.011(4) 0.023(4) F33B 0.044(3) 0.113(6) 0.040(3) 0.001(4) 0.007(2) 0.016(3) C13D 0.108(4) 0.037(4) 0.054(4) -0.018(4) -0.019(4) 0.012(4) F34D 0.159(7) 0.043(3) 0.047(3) -0.017(3) -0.027(5) 0.020(5) F35D 0.129(5) 0.103(6) 0.129(6) -0.078(5) -0.024(5) -0.007(4) F36D 0.138(6) 0.035(3) 0.052(3) -0.028(3) -0.006(5) 0.021(4) C141 0.0195(14) 0.0222(14) 0.0213(14) -0.0088(12) -0.0038(11) -0.0038(11) C142 0.0226(15) 0.0340(17) 0.0225(15) -0.0125(13) -0.0050(12) 0.0002(13) C143 0.0219(15) 0.048(2) 0.0254(16) -0.0162(15) 0.0008(13) -0.0098(14) C144 0.0371(19) 0.047(2) 0.0250(17) -0.0074(15) 0.0044(14) -0.0198(16) C145 0.041(2) 0.0291(18) 0.0288(18) 0.0017(14) -0.0056(15) -0.0129(15) C146 0.0263(15) 0.0215(15) 0.0271(16) -0.0064(13) -0.0028(12) -0.0056(12) C14A 0.028(3) 0.078(4) 0.039(3) -0.035(3) 0.002(3) -0.006(3) F41A 0.043(4) 0.092(4) 0.088(6) -0.071(4) -0.003(5) 0.000(4) F42A 0.027(4) 0.072(4) 0.050(4) -0.038(3) -0.007(3) 0.009(3) F43A 0.047(4) 0.146(6) 0.047(4) -0.001(4) 0.019(3) 0.011(5) C14C 0.066(4) 0.036(3) 0.028(3) 0.004(3) -0.010(3) -0.009(3) F44A 0.062(3) 0.062(4) 0.063(4) 0.030(3) -0.014(3) 0.011(3) F45A 0.076(5) 0.060(4) 0.026(3) 0.005(3) -0.010(3) -0.011(4) F46A 0.118(6) 0.036(3) 0.062(5) -0.005(3) -0.019(5) 0.002(4) C14B 0.026(3) 0.075(4) 0.041(3) -0.033(4) 0.003(3) -0.005(3) F41B 0.037(3) 0.059(3) 0.037(3) -0.021(3) -0.001(3) 0.012(2) F42B 0.029(3) 0.103(6) 0.063(4) -0.061(4) 0.002(4) -0.007(3) F43B 0.049(4) 0.076(4) 0.041(3) -0.042(3) 0.004(3) 0.006(3) C14D 0.068(4) 0.035(4) 0.032(3) 0.004(3) -0.001(3) -0.004(3) F44D 0.077(4) 0.059(4) 0.053(4) 0.023(3) 0.003(3) 0.028(3) F45D 0.093(6) 0.058(4) 0.044(4) 0.001(3) -0.026(4) -0.002(4) F46D 0.088(5) 0.028(3) 0.045(3) 0.002(2) 0.006(3) -0.019(4) 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' Ru Ru -1.2594 0.8363 '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' 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 C13 Ru1 C10 86.96(13) . . ? C13 Ru1 C9 92.43(14) . . ? C10 Ru1 C9 37.37(18) . . ? C13 Ru1 C11 110.75(14) . . ? C10 Ru1 C11 36.72(17) . . ? C9 Ru1 C11 66.29(16) . . ? C13 Ru1 C8 121.86(14) . . ? C10 Ru1 C8 65.19(16) . . ? C9 Ru1 C8 35.54(15) . . ? C11 Ru1 C8 76.53(15) . . ? C13 Ru1 P2 85.78(10) . . ? C10 Ru1 P2 114.56(14) . . ? C9 Ru1 P2 151.89(12) . . ? C11 Ru1 P2 88.11(11) . . ? C8 Ru1 P2 151.61(10) . . ? C13 Ru1 P1 82.60(9) . . ? C10 Ru1 P1 141.92(14) . . ? C9 Ru1 P1 106.50(12) . . ? C11 Ru1 P1 164.50(11) . . ? C8 Ru1 P1 89.83(11) . . ? P2 Ru1 P1 101.09(3) . . ? C13 Ru1 C12 145.58(13) . . ? C10 Ru1 C12 62.33(14) . . ? C9 Ru1 C12 72.95(14) . . ? C11 Ru1 C12 34.90(14) . . ? C8 Ru1 C12 60.92(15) . . ? P2 Ru1 C12 92.98(10) . . ? P1 Ru1 C12 131.05(10) . . ? C13 Ru1 C7 154.11(13) . . ? C10 Ru1 C7 73.63(13) . . ? C9 Ru1 C7 61.75(14) . . ? C11 Ru1 C7 62.48(14) . . ? C8 Ru1 C7 34.00(14) . . ? P2 Ru1 C7 117.61(9) . . ? P1 Ru1 C7 102.06(9) . . ? C12 Ru1 C7 32.88(14) . . ? C26 P1 C14 101.89(15) . . ? C26 P1 C20 103.72(15) . . ? C14 P1 C20 101.02(15) . . ? C26 P1 Ru1 117.27(11) . . ? C14 P1 Ru1 111.22(11) . . ? C20 P1 Ru1 119.23(10) . . ? C32 P2 C44 103.06(15) . . ? C32 P2 C38 100.67(16) . . ? C44 P2 C38 99.69(15) . . ? C32 P2 Ru1 122.22(10) . . ? C44 P2 Ru1 112.34(11) . . ? C38 P2 Ru1 115.77(13) . . ? C12 N1 C1 109.5(3) . . ? C12 N1 H1 125.3 . . ? C1 N1 H1 125.3 . . ? C2 C1 C6 124.1(4) . . ? C2 C1 N1 128.6(4) . . ? C6 C1 N1 107.2(3) . . ? C3 C2 C1 115.9(4) . . ? C3 C2 H2 122.1 . . ? C1 C2 H2 122.1 . . ? C2 C3 C4 124.2(4) . . ? C2 C3 H3 117.9 . . ? C4 C3 H3 117.9 . . ? C3 C4 C5 119.1(3) . . ? C3 C4 H4 120.4 . . ? C5 C4 H4 120.4 . . ? C4 C5 C6 117.8(3) . . ? C4 C5 H5 121.1 . . ? C6 C5 H5 121.1 . . ? C1 C6 C5 118.9(3) . . ? C1 C6 C7 107.8(3) . . ? C5 C6 C7 133.3(4) . . ? C12 C7 C8 119.8(3) . . ? C12 C7 C6 106.8(3) . . ? C8 C7 C6 133.3(4) . . ? C12 C7 Ru1 73.4(2) . . ? C8 C7 Ru1 66.8(2) . . ? C6 C7 Ru1 136.5(2) . . ? C9 C8 C7 120.1(4) . . ? C9 C8 Ru1 69.0(2) . . ? C7 C8 Ru1 79.2(2) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? Ru1 C8 H8 119.9 . . ? C8 C9 C10 119.9(4) . . ? C8 C9 Ru1 75.4(2) . . ? C10 C9 Ru1 70.0(2) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? Ru1 C9 H9 119.8 . . ? C11 C10 C9 121.1(4) . . ? C11 C10 Ru1 74.6(2) . . ? C9 C10 Ru1 72.6(2) . . ? C11 C10 H10 119.3 . . ? C9 C10 H10 119.3 . . ? Ru1 C10 H10 119.3 . . ? C10 C11 C12 117.1(4) . . ? C10 C11 Ru1 68.7(2) . . ? C12 C11 Ru1 80.0(2) . . ? C10 C11 H11 121.5 . . ? C12 C11 H11 121.5 . . ? Ru1 C11 H11 121.5 . . ? N1 C12 C7 108.7(3) . . ? N1 C12 C11 130.2(4) . . ? C7 C12 C11 121.1(4) . . ? N1 C12 Ru1 136.6(3) . . ? C7 C12 Ru1 73.7(2) . . ? C11 C12 Ru1 65.07(19) . . ? Ru1 C13 H13A 109.5 . . ? Ru1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Ru1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C19 C14 C15 118.7(3) . . ? C19 C14 P1 119.3(3) . . ? C15 C14 P1 122.0(2) . . ? C16 C15 C14 119.9(3) . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C17 C16 C15 120.5(4) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C16 C17 C18 120.0(4) . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C19 C18 C17 120.1(4) . . ? C19 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? C18 C19 C14 120.7(4) . . ? C18 C19 H19 119.6 . . ? C14 C19 H19 119.6 . . ? C21 C20 C25 117.9(3) . . ? C21 C20 P1 123.4(3) . . ? C25 C20 P1 118.6(3) . . ? C20 C21 C22 120.8(4) . . ? C20 C21 H21 119.6 . . ? C22 C21 H21 119.6 . . ? C23 C22 C21 120.6(4) . . ? C23 C22 H22 119.7 . . ? C21 C22 H22 119.7 . . ? C22 C23 C24 119.6(3) . . ? C22 C23 H23 120.2 . . ? C24 C23 H23 120.2 . . ? C23 C24 C25 120.1(4) . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 C20 120.8(4) . . ? C24 C25 H25 119.6 . . ? C20 C25 H25 119.6 . . ? C27 C26 C31 118.9(3) . . ? C27 C26 P1 117.5(2) . . ? C31 C26 P1 123.5(3) . . ? C26 C27 C28 120.8(3) . . ? C26 C27 H27 119.6 . . ? C28 C27 H27 119.6 . . ? C29 C28 C27 119.4(4) . . ? C29 C28 H28 120.3 . . ? C27 C28 H28 120.3 . . ? C28 C29 C30 120.2(3) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C31 C30 C29 120.6(3) . . ? C31 C30 H30 119.7 . . ? C29 C30 H30 119.7 . . ? C30 C31 C26 120.0(3) . . ? C30 C31 H31 120.0 . . ? C26 C31 H31 120.0 . . ? C33 C32 C37 117.8(3) . . ? C33 C32 P2 121.5(3) . . ? C37 C32 P2 120.6(3) . . ? C34 C33 C32 121.6(4) . . ? C34 C33 H33 119.2 . . ? C32 C33 H33 119.2 . . ? C35 C34 C33 119.3(4) . . ? C35 C34 H34 120.3 . . ? C33 C34 H34 120.3 . . ? C36 C35 C34 120.3(4) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C35 C36 C37 120.3(4) . . ? C35 C36 H36 119.8 . . ? C37 C36 H36 119.8 . . ? C36 C37 C32 120.7(4) . . ? C36 C37 H37 119.7 . . ? C32 C37 H37 119.7 . . ? C39 C38 C43 118.9(3) . . ? C39 C38 P2 122.1(3) . . ? C43 C38 P2 118.8(3) . . ? C38 C39 C40 120.3(4) . . ? C38 C39 H39 119.8 . . ? C40 C39 H39 119.8 . . ? C41 C40 C39 120.2(4) . . ? C41 C40 H40 119.9 . . ? C39 C40 H40 119.9 . . ? C40 C41 C42 120.2(4) . . ? C40 C41 H41 119.9 . . ? C42 C41 H41 119.9 . . ? C41 C42 C43 119.5(4) . . ? C41 C42 H42 120.2 . . ? C43 C42 H42 120.2 . . ? C42 C43 C38 120.8(4) . . ? C42 C43 H43 119.6 . . ? C38 C43 H43 119.6 . . ? C45 C44 C49 118.2(3) . . ? C45 C44 P2 121.4(3) . . ? C49 C44 P2 120.3(3) . . ? C44 C45 C46 120.7(3) . . ? C44 C45 H45 119.6 . . ? C46 C45 H45 119.6 . . ? C47 C46 C45 120.4(3) . . ? C47 C46 H46 119.8 . . ? C45 C46 H46 119.8 . . ? C46 C47 C48 119.6(3) . . ? C46 C47 H47 120.2 . . ? C48 C47 H47 120.2 . . ? C47 C48 C49 120.5(4) . . ? C47 C48 H48 119.8 . . ? C49 C48 H48 119.8 . . ? C48 C49 C44 120.5(3) . . ? C48 C49 H49 119.8 . . ? C44 C49 H49 119.8 . . ? C121 B1 C131 103.7(2) . . ? C121 B1 C111 113.2(2) . . ? C131 B1 C111 112.7(2) . . ? C121 B1 C141 113.7(2) . . ? C131 B1 C141 111.3(2) . . ? C111 B1 C141 102.5(2) . . ? C116 C111 C112 116.0(3) . . ? C116 C111 B1 122.9(3) . . ? C112 C111 B1 120.3(2) . . ? C113 C112 C111 121.7(3) . . ? C113 C112 H112 119.1 . . ? C111 C112 H112 119.1 . . ? C112 C113 C114 121.5(3) . . ? C112 C113 C11B 119.3(6) . . ? C114 C113 C11B 119.3(6) . . ? C112 C113 C11A 123.0(6) . . ? C114 C113 C11A 115.5(6) . . ? C115 C114 C113 117.7(3) . . ? C115 C114 H114 121.2 . . ? C113 C114 H114 121.2 . . ? C114 C115 C116 121.2(3) . . ? C114 C115 C11D 120.5(5) . . ? C116 C115 C11D 118.3(5) . . ? C114 C115 C11C 119.5(4) . . ? C116 C115 C11C 119.2(4) . . ? C111 C116 C115 121.9(3) . . ? C111 C116 H116 119.0 . . ? C115 C116 H116 119.0 . . ? F13A C11A F12A 106.8(5) . . ? F13A C11A F11A 106.3(5) . . ? F12A C11A F11A 105.8(5) . . ? F13A C11A C113 112.1(12) . . ? F12A C11A C113 114.7(14) . . ? F11A C11A C113 110.7(12) . . ? F16A C11C F15A 107.6(5) . . ? F16A C11C F14A 105.8(5) . . ? F15A C11C F14A 105.7(5) . . ? F16A C11C C115 111.2(13) . . ? F15A C11C C115 113.9(9) . . ? F14A C11C C115 112.1(11) . . ? F13B C11B F12B 106.7(5) . . ? F13B C11B F11B 106.4(5) . . ? F12B C11B F11B 105.3(5) . . ? F13B C11B C113 113.8(12) . . ? F12B C11B C113 110.1(13) . . ? F11B C11B C113 113.8(11) . . ? F16B C11D F15B 106.9(5) . . ? F16B C11D F14B 105.9(5) . . ? F15B C11D F14B 106.1(5) . . ? F16B C11D C115 115.3(13) . . ? F15B C11D C115 112.2(9) . . ? F14B C11D C115 109.8(12) . . ? C122 C121 C126 116.4(3) . . ? C122 C121 B1 121.4(3) . . ? C126 C121 B1 121.7(3) . . ? C121 C122 C123 121.8(3) . . ? C121 C122 H122 119.1 . . ? C123 C122 H122 119.1 . . ? C124 C123 C122 121.0(3) . . ? C124 C123 C12D 118.2(13) . . ? C122 C123 C12D 120.7(13) . . ? C124 C123 C12C 120.2(13) . . ? C122 C123 C12C 118.4(13) . . ? C123 C124 C125 118.1(3) . . ? C123 C124 H124 120.9 . . ? C125 C124 H124 120.9 . . ? C124 C125 C126 121.1(3) . . ? C124 C125 C12B 118.5(13) . . ? C126 C125 C12B 120.4(13) . . ? C124 C125 C12A 122.1(13) . . ? C126 C125 C12A 116.8(12) . . ? C125 C126 C121 121.6(3) . . ? C125 C126 H126 119.2 . . ? C121 C126 H126 119.2 . . ? F21B C12A F22B 112(2) . . ? F21B C12A F23B 106(2) . . ? F22B C12A F23B 104(2) . . ? F21B C12A C125 113(2) . . ? F22B C12A C125 110.8(19) . . ? F23B C12A C125 110(2) . . ? F25A C12C F26A 112(2) . . ? F25A C12C F24A 106.8(19) . . ? F26A C12C F24A 106(2) . . ? F25A C12C C123 111(2) . . ? F26A C12C C123 112.9(18) . . ? F24A C12C C123 108(2) . . ? F22D C12B F21D 107(2) . . ? F22D C12B F23D 106(2) . . ? F21D C12B F23D 99.6(16) . . ? F22D C12B C125 116.8(18) . . ? F21D C12B C125 113(2) . . ? F23D C12B C125 112(2) . . ? F24B C12D F26B 107(2) . . ? F24B C12D F25B 106.5(19) . . ? F26B C12D F25B 100.8(18) . . ? F24B C12D C123 117(2) . . ? F26B C12D C123 110.8(17) . . ? F25B C12D C123 114.0(19) . . ? C136 C131 C132 115.8(3) . . ? C136 C131 B1 120.5(3) . . ? C132 C131 B1 123.5(3) . . ? C133 C132 C131 122.1(3) . . ? C133 C132 H132 119.0 . . ? C131 C132 H132 119.0 . . ? C132 C133 C134 120.6(3) . . ? C132 C133 C13A 125.7(4) . . ? C134 C133 C13A 113.5(4) . . ? C132 C133 C13B 116.9(4) . . ? C134 C133 C13B 122.4(4) . . ? C135 C134 C133 118.3(3) . . ? C135 C134 H134 120.9 . . ? C133 C134 H134 120.9 . . ? C136 C135 C134 120.4(3) . . ? C136 C135 C13D 120.0(4) . . ? C134 C135 C13D 119.6(4) . . ? C136 C135 C13C 116.0(4) . . ? C134 C135 C13C 123.5(4) . . ? C135 C136 C131 122.8(3) . . ? C135 C136 H136 118.6 . . ? C131 C136 H136 118.6 . . ? F33A C13A F32A 107.1(5) . . ? F33A C13A F31A 105.3(5) . . ? F32A C13A F31A 105.8(5) . . ? F33A C13A C133 116.1(6) . . ? F32A C13A C133 111.5(9) . . ? F31A C13A C133 110.3(6) . . ? F36A C13C F35A 108.0(5) . . ? F36A C13C F34A 105.7(5) . . ? F35A C13C F34A 104.3(5) . . ? F36A C13C C135 114.7(7) . . ? F35A C13C C135 112.0(6) . . ? F34A C13C C135 111.4(7) . . ? F33B C13B F32B 106.5(5) . . ? F33B C13B F31B 104.9(5) . . ? F32B C13B F31B 105.9(5) . . ? F33B C13B C133 111.1(6) . . ? F32B C13B C133 112.6(10) . . ? F31B C13B C133 115.2(6) . . ? F36D C13D F35D 107.8(6) . . ? F36D C13D F34D 105.0(5) . . ? F35D C13D F34D 104.8(6) . . ? F36D C13D C135 112.5(7) . . ? F35D C13D C135 111.1(8) . . ? F34D C13D C135 115.0(9) . . ? C142 C141 C146 115.9(3) . . ? C142 C141 B1 121.4(3) . . ? C146 C141 B1 122.3(3) . . ? C143 C142 C141 121.9(3) . . ? C143 C142 H142 119.0 . . ? C141 C142 H142 119.0 . . ? C144 C143 C142 120.7(3) . . ? C144 C143 C14A 121.4(4) . . ? C142 C143 C14A 117.9(4) . . ? C144 C143 C14B 121.5(4) . . ? C142 C143 C14B 117.8(4) . . ? C145 C144 C143 118.5(3) . . ? C145 C144 H144 120.8 . . ? C143 C144 H144 120.8 . . ? C144 C145 C146 121.2(3) . . ? C144 C145 C14D 120.7(4) . . ? C146 C145 C14D 117.7(4) . . ? C144 C145 C14C 116.4(4) . . ? C146 C145 C14C 122.3(4) . . ? C145 C146 C141 121.8(3) . . ? C145 C146 H146 119.1 . . ? C141 C146 H146 119.1 . . ? F43A C14A F42A 107.7(5) . . ? F43A C14A F41A 106.0(5) . . ? F42A C14A F41A 103.6(5) . . ? F43A C14A C143 113.6(8) . . ? F42A C14A C143 111.7(7) . . ? F41A C14A C143 113.6(9) . . ? F46A C14C F45A 106.7(5) . . ? F46A C14C F44A 106.3(5) . . ? F45A C14C F44A 105.0(5) . . ? F46A C14C C145 110.1(7) . . ? F45A C14C C145 115.9(7) . . ? F44A C14C C145 112.2(5) . . ? F43B C14B F42B 106.7(5) . . ? F43B C14B F41B 106.1(5) . . ? F42B C14B F41B 104.7(5) . . ? F43B C14B C143 112.1(7) . . ? F42B C14B C143 113.9(8) . . ? F41B C14B C143 112.7(8) . . ? F46D C14D F45D 106.8(5) . . ? F46D C14D F44D 105.2(5) . . ? F45D C14D F44D 105.9(5) . . ? F46D C14D C145 113.0(6) . . ? F45D C14D C145 109.1(7) . . ? F44D C14D C145 116.3(6) . . ? 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 C13 2.165(3) . ? Ru1 C10 2.201(4) . ? Ru1 C9 2.236(4) . ? Ru1 C11 2.278(3) . ? Ru1 C8 2.317(4) . ? Ru1 P2 2.3487(9) . ? Ru1 P1 2.3754(8) . ? Ru1 C12 2.474(3) . ? Ru1 C7 2.477(3) . ? P1 C26 1.828(3) . ? P1 C14 1.841(3) . ? P1 C20 1.841(3) . ? P2 C32 1.841(3) . ? P2 C44 1.848(3) . ? P2 C38 1.849(3) . ? N1 C12 1.368(5) . ? N1 C1 1.417(5) . ? N1 H1 0.8800 . ? C1 C2 1.367(6) . ? C1 C6 1.387(5) . ? C2 C3 1.362(6) . ? C2 H2 0.9500 . ? C3 C4 1.392(6) . ? C3 H3 0.9500 . ? C4 C5 1.401(6) . ? C4 H4 0.9500 . ? C5 C6 1.419(6) . ? C5 H5 0.9500 . ? C6 C7 1.444(5) . ? C7 C12 1.401(6) . ? C7 C8 1.410(6) . ? C8 C9 1.392(6) . ? C8 H8 1.0000 . ? C9 C10 1.422(7) . ? C9 H9 1.0000 . ? C10 C11 1.413(6) . ? C10 H10 1.0000 . ? C11 C12 1.437(6) . ? C11 H11 1.0000 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C19 1.399(5) . ? C14 C15 1.399(5) . ? C15 C16 1.395(5) . ? C15 H15 0.9500 . ? C16 C17 1.378(6) . ? C16 H16 0.9500 . ? C17 C18 1.384(6) . ? C17 H17 0.9500 . ? C18 C19 1.384(5) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C21 1.384(5) . ? C20 C25 1.395(5) . ? C21 C22 1.395(5) . ? C21 H21 0.9500 . ? C22 C23 1.366(6) . ? C22 H22 0.9500 . ? C23 C24 1.380(6) . ? C23 H23 0.9500 . ? C24 C25 1.392(5) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.397(5) . ? C26 C31 1.402(5) . ? C27 C28 1.401(5) . ? C27 H27 0.9500 . ? C28 C29 1.381(6) . ? C28 H28 0.9500 . ? C29 C30 1.393(6) . ? C29 H29 0.9500 . ? C30 C31 1.386(5) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 C33 1.396(5) . ? C32 C37 1.402(5) . ? C33 C34 1.395(5) . ? C33 H33 0.9500 . ? C34 C35 1.384(7) . ? C34 H34 0.9500 . ? C35 C36 1.380(7) . ? C35 H35 0.9500 . ? C36 C37 1.392(6) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 C39 1.390(5) . ? C38 C43 1.400(6) . ? C39 C40 1.399(5) . ? C39 H39 0.9500 . ? C40 C41 1.384(7) . ? C40 H40 0.9500 . ? C41 C42 1.389(7) . ? C41 H41 0.9500 . ? C42 C43 1.395(5) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? C44 C45 1.397(5) . ? C44 C49 1.401(5) . ? C45 C46 1.397(5) . ? C45 H45 0.9500 . ? C46 C47 1.374(6) . ? C46 H46 0.9500 . ? C47 C48 1.389(6) . ? C47 H47 0.9500 . ? C48 C49 1.391(5) . ? C48 H48 0.9500 . ? C49 H49 0.9500 . ? B1 C121 1.633(4) . ? B1 C131 1.636(4) . ? B1 C111 1.637(4) . ? B1 C141 1.642(4) . ? C111 C116 1.393(4) . ? C111 C112 1.417(4) . ? C112 C113 1.381(4) . ? C112 H112 0.9500 . ? C113 C114 1.392(4) . ? C113 C11B 1.461(15) . ? C113 C11A 1.557(15) . ? C114 C115 1.385(4) . ? C114 H114 0.9500 . ? C115 C116 1.399(4) . ? C115 C11D 1.483(14) . ? C115 C11C 1.511(13) . ? C116 H116 0.9500 . ? C11A F13A 1.322(4) . ? C11A F12A 1.339(4) . ? C11A F11A 1.348(4) . ? C11C F16A 1.323(4) . ? C11C F15A 1.335(4) . ? C11C F14A 1.348(4) . ? C11B F13B 1.322(4) . ? C11B F12B 1.340(4) . ? C11B F11B 1.349(4) . ? C11D F16B 1.323(4) . ? C11D F15B 1.336(4) . ? C11D F14B 1.346(4) . ? C121 C122 1.393(4) . ? C121 C126 1.405(4) . ? C122 C123 1.399(4) . ? C122 H122 0.9500 . ? C123 C124 1.382(5) . ? C123 C12D 1.48(3) . ? C123 C12C 1.55(3) . ? C124 C125 1.384(5) . ? C124 H124 0.9500 . ? C125 C126 1.396(4) . ? C125 C12B 1.44(3) . ? C125 C12A 1.57(3) . ? C126 H126 0.9500 . ? C12A F21B 1.27(4) . ? C12A F22B 1.31(4) . ? C12A F23B 1.38(3) . ? F24A C12C 1.37(3) . ? F25A C12C 1.27(3) . ? F26A C12C 1.29(2) . ? C12B F22D 1.29(3) . ? C12B F21D 1.36(4) . ? C12B F23D 1.40(3) . ? F24B C12D 1.29(3) . ? F25B C12D 1.38(3) . ? F26B C12D 1.35(2) . ? C131 C136 1.399(4) . ? C131 C132 1.404(4) . ? C132 C133 1.390(4) . ? C132 H132 0.9500 . ? C133 C134 1.397(5) . ? C133 C13A 1.456(10) . ? C133 C13B 1.547(10) . ? C134 C135 1.390(5) . ? C134 H134 0.9500 . ? C135 C136 1.385(5) . ? C135 C13D 1.461(11) . ? C135 C13C 1.529(9) . ? C136 H136 0.9500 . ? C13A F33A 1.324(4) . ? C13A F32A 1.337(4) . ? C13A F31A 1.347(4) . ? C13C F36A 1.314(4) . ? C13C F35A 1.332(4) . ? C13C F34A 1.353(4) . ? C13B F33B 1.320(4) . ? C13B F32B 1.337(4) . ? C13B F31B 1.348(4) . ? C13D F36D 1.317(4) . ? C13D F35D 1.331(4) . ? C13D F34D 1.352(4) . ? C141 C142 1.403(4) . ? C141 C146 1.407(4) . ? C142 C143 1.403(5) . ? C142 H142 0.9500 . ? C143 C144 1.383(6) . ? C143 C14A 1.486(10) . ? C143 C14B 1.524(10) . ? C144 C145 1.379(6) . ? C144 H144 0.9500 . ? C145 C146 1.395(5) . ? C145 C14D 1.494(9) . ? C145 C14C 1.498(9) . ? C146 H146 0.9500 . ? C14A F43A 1.318(4) . ? C14A F42A 1.336(4) . ? C14A F41A 1.353(4) . ? C14C F46A 1.322(4) . ? C14C F45A 1.337(4) . ? C14C F44A 1.347(4) . ? C14B F43B 1.319(4) . ? C14B F42B 1.335(4) . ? C14B F41B 1.354(4) . ? C14D F46D 1.324(4) . ? C14D F45D 1.335(4) . ? C14D F44D 1.349(4) . ?