#------------------------------------------------------------------------------ #$Date: 2021-08-18 01:14:10 +0300 (Wed, 18 Aug 2021) $ #$Revision: 268103 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564364.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_1564364 loop_ _publ_author_name 'Lanquist, Austin P.' 'Gupta, Sayak' 'Al-Afyouni, Kathlyn F.' 'Al-Afyouni, Malik' 'Kodanko, Jeremy J.' 'Turro, Claudia' _publ_section_title ; Trifluoromethyl substitution enhances photoinduced activity against breast cancer cells but reduces ligand exchange in Ru(ii) complex ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC03213E _journal_year 2021 _chemical_formula_moiety 'C43 H31 F9 N5 P Ru, 2(F6 P)' _chemical_formula_sum 'C43 H31 F21 N5 O0.25 P3 Ru' _chemical_formula_weight 1214.71 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2018-04-25 _audit_creation_method ; Olex2 1.2 (compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488) ; _audit_update_record ; 2020-06-10 deposited with the CCDC. 2021-08-16 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.019(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.6837(5) _cell_length_b 24.9343(11) _cell_length_c 17.5584(8) _cell_measurement_temperature 150(2) _cell_volume 5115.2(4) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 150.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0260 _diffrn_reflns_av_unetI/netI 0.0164 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 101022 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.907 _diffrn_reflns_theta_min 2.838 _exptl_absorpt_coefficient_mu 0.514 _exptl_crystal_density_diffrn 1.577 _exptl_crystal_F_000 2416 _refine_diff_density_max 3.698 _refine_diff_density_min -1.450 _refine_diff_density_rms 0.197 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 2.584 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 719 _refine_ls_number_reflns 12216 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 2.584 _refine_ls_R_factor_all 0.0857 _refine_ls_R_factor_gt 0.0790 _refine_ls_shift/su_max 0.088 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2769 _refine_ls_wR_factor_ref 0.2867 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10876 _reflns_number_total 12216 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc03213e2.cif _cod_data_source_block ru(bpy)2p(cf3ph)3acn_sqd _cod_database_code 1564364 _shelx_shelxl_version_number 2016/6 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C42(H42), C34(H34), C3(H3), C13(H13), C14(H14), C20(H20), C19(H19), C4(H4), C9(H9), C15(H15), C16(H16), C10(H10), C11(H11) 2.b Idealised Me refined as rotating group: C2(H2A,H2B,H2C) ; _shelx_res_file ; TITL ru(bpy)2p(cf3ph)3acn_sqd_a.res in P2(1)/n ru(bpy)2p(cf3ph)3acn_sqd.res created by SHELXL-2016/6 at 11:16:44 on 25-Apr-2018 REM Old TITL ru(bpy)2p(cf3ph)3acn_a.res in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.150, Rweak 0.005, Alpha 0.037, Orientation as input REM Formula found by SHELXT: C47 N8 F19 P3 Ru CELL 0.71073 11.6837 24.9343 17.5584 90 90.019 90 ZERR 4 0.0005 0.0011 0.0008 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N F P Ru O UNIT 172 124 20 84 12 4 1 L.S. 5 0 45 PLAN 20 TEMP -123 BOND $H list 4 fmap 2 53 ACTA REM REM REM WGHT 0.100000 FVAR 0.25745 RU01 6 0.606431 0.644706 0.146686 11.00000 0.02890 0.02023 = 0.02110 0.00294 0.00351 -0.00141 P002 5 0.633058 0.707235 0.243961 11.00000 0.02162 0.01875 = 0.02105 0.00307 0.00436 0.00152 P003 5 1.073138 0.648291 0.417011 11.00000 0.03609 0.05485 = 0.03199 -0.00135 -0.00154 -0.00117 P004 5 1.067244 0.623018 -0.016732 11.00000 0.07728 0.04207 = 0.05263 -0.00069 0.02736 0.01610 N1 3 0.702026 0.688116 0.073608 11.00000 0.02834 0.02653 = 0.02235 0.00191 0.00412 0.00184 F006 4 0.983189 0.656593 0.350142 11.00000 0.06844 0.07486 = 0.05693 -0.01059 -0.02704 0.01313 N2 3 0.494163 0.600720 0.210651 11.00000 0.04666 0.02646 = 0.02703 0.00005 0.00673 -0.01131 N4 3 0.750221 0.596532 0.166141 11.00000 0.04140 0.02239 = 0.02435 0.00105 0.00660 0.00308 F009 4 1.082089 0.684436 -0.041719 11.00000 0.05984 0.04458 = 0.07718 0.01254 0.01939 0.01170 F00A 4 1.038716 0.641533 0.067745 11.00000 0.08889 0.04688 = 0.05485 -0.00623 0.03209 0.00889 N5 3 0.594527 0.589574 0.056069 11.00000 0.05439 0.02812 = 0.02449 0.00226 0.00398 -0.00917 N3 3 0.453109 0.680190 0.117878 11.00000 0.02689 0.03770 = 0.02833 0.00243 0.00129 -0.00023 F8 4 0.441094 0.956929 0.176407 11.00000 0.07113 0.02759 = 0.12106 0.01896 -0.00278 0.00685 F00E 4 1.200899 0.620109 0.003330 11.00000 0.08462 0.10161 = 0.07106 0.00249 0.01978 0.05138 F00F 4 1.160111 0.640562 0.485749 11.00000 0.06861 0.11106 = 0.05439 0.01746 -0.02985 -0.02244 F00G 4 1.092940 0.589075 0.388905 11.00000 0.08038 0.05175 = 0.08706 0.00462 -0.01353 0.00377 F00H 4 1.175746 0.667672 0.364868 11.00000 0.07089 0.07950 = 0.05656 -0.00191 0.02426 -0.01340 F00I 4 1.055521 0.708264 0.443534 11.00000 0.07744 0.07605 = 0.08368 -0.04163 -0.00060 0.00743 C1 1 0.756101 0.711486 0.030016 11.00000 0.02657 0.02898 = 0.02825 0.00218 0.00331 0.00429 C30 1 0.550277 0.769912 0.234279 11.00000 0.02804 0.02305 = 0.02613 0.00222 0.00124 0.00484 F00L 4 0.971447 0.627643 0.470520 11.00000 0.05666 0.14348 = 0.05877 -0.00186 0.01414 -0.03942 C37 1 0.596790 0.681804 0.338342 11.00000 0.02869 0.02069 = 0.02069 0.00099 0.00300 0.00000 F7 4 0.319482 0.935547 0.259232 11.00000 0.09380 0.05441 = 0.11855 0.01041 0.02075 0.04728 C18 1 0.773171 0.560868 0.109210 11.00000 0.05423 0.02335 = 0.03289 -0.00082 0.01452 0.00260 C23 1 0.772886 0.738010 0.260053 11.00000 0.02184 0.02094 = 0.02977 0.00297 0.00338 0.00069 F0AA 4 1.094360 0.604634 -0.101991 11.00000 0.11376 0.07166 = 0.05448 -0.00634 0.03307 0.02224 F9 4 0.294745 0.913169 0.143298 11.00000 0.09137 0.05679 = 0.14526 -0.00430 -0.07644 0.02771 F1AA 4 0.933056 0.627070 -0.037151 11.00000 0.07463 0.08025 = 0.08535 -0.02744 0.01749 -0.00914 C38 1 0.682467 0.667893 0.390778 11.00000 0.03014 0.03185 = 0.02733 0.00480 -0.00116 0.00268 F4 4 1.116295 0.820550 0.376820 11.00000 0.05921 0.11499 = 0.10116 -0.02245 -0.02878 -0.02552 F00V 4 1.051992 0.561853 0.007596 11.00000 0.17899 0.04233 = 0.07568 -0.00352 0.05848 0.02292 C35 1 0.563806 0.797945 0.166871 11.00000 0.05732 0.03011 = 0.03525 0.01190 0.01545 0.01518 C7 1 0.381661 0.615473 0.206007 11.00000 0.03574 0.03903 = 0.02946 -0.00602 0.00492 -0.01485 C43 1 0.483555 0.669697 0.356118 11.00000 0.02856 0.02337 = 0.02567 -0.00015 0.00639 -0.00194 C21 1 0.914254 0.562965 0.233648 11.00000 0.04667 0.03927 = 0.04527 0.00532 0.00264 0.01833 C29 1 0.867699 0.725596 0.214017 11.00000 0.02575 0.03409 = 0.02951 0.00197 0.00495 -0.00003 C42 1 0.454765 0.645259 0.423793 11.00000 0.03443 0.03014 = 0.03334 0.00770 0.01279 -0.00284 AFIX 43 H42 2 0.377160 0.637024 0.434909 11.00000 -1.20000 AFIX 0 C31 1 0.478779 0.790312 0.289542 11.00000 0.03095 0.02740 = 0.03706 0.00312 0.00949 0.00407 C22 1 0.818569 0.596363 0.227297 11.00000 0.04587 0.02844 = 0.03097 0.00316 0.00551 0.01424 F6 4 1.095571 0.863928 0.277600 11.00000 0.09398 0.11421 = 0.10978 0.02817 -0.02105 -0.07554 C24 1 0.784144 0.775654 0.318181 11.00000 0.03238 0.03130 = 0.03966 -0.00289 0.00602 -0.00181 C17 1 0.689571 0.559408 0.046382 11.00000 0.06468 0.02861 = 0.02557 -0.00334 0.01251 -0.00593 C34 1 0.506617 0.846085 0.154698 11.00000 0.07127 0.03439 = 0.03673 0.00932 0.00651 0.01820 AFIX 43 H34 2 0.516132 0.865075 0.108224 11.00000 -1.20000 AFIX 0 C3 1 0.522544 0.558343 0.255107 11.00000 0.06655 0.02616 = 0.03638 0.00586 0.00853 -0.00718 AFIX 43 H3 2 0.600344 0.547491 0.258255 11.00000 -1.20000 AFIX 0 C32 1 0.422482 0.838449 0.278843 11.00000 0.03088 0.02907 = 0.05479 -0.00146 0.01054 0.00514 C12 1 0.437379 0.718280 0.066444 11.00000 0.03730 0.05549 = 0.03630 0.01373 0.00203 0.00741 C8 1 0.359398 0.662203 0.157129 11.00000 0.03447 0.04926 = 0.03039 -0.00527 0.00382 -0.00909 C25 1 0.888185 0.800304 0.332226 11.00000 0.03786 0.04047 = 0.04956 -0.00871 -0.00155 -0.00799 C26 1 0.981827 0.787707 0.286821 11.00000 0.02911 0.04461 = 0.05480 -0.00235 -0.00321 -0.00753 C28 1 0.971248 0.750676 0.227872 11.00000 0.02440 0.04909 = 0.04275 0.00270 0.00687 -0.00193 C33 1 0.435049 0.866180 0.211585 11.00000 0.03276 0.02719 = 0.04643 0.00057 -0.00694 0.00715 C2 1 0.822814 0.742819 -0.022387 11.00000 0.04006 0.05153 = 0.05388 0.02339 0.02263 0.00395 AFIX 137 H2A 2 0.789910 0.739851 -0.073561 11.00000 -1.50000 H2B 2 0.901730 0.729509 -0.022989 11.00000 -1.50000 H2C 2 0.822297 0.780463 -0.006349 11.00000 -1.50000 AFIX 0 C39 1 0.653900 0.644415 0.460722 11.00000 0.04732 0.05552 = 0.02738 0.01166 -0.00269 0.01383 F5 4 1.180069 0.788966 0.274362 11.00000 0.03056 0.20760 = 0.22264 -0.13930 0.02296 -0.03317 C13 1 0.510816 0.587552 0.002974 11.00000 0.05716 0.03870 = 0.03945 -0.00006 -0.00423 -0.01262 AFIX 43 H13 2 0.442823 0.607790 0.010336 11.00000 -1.20000 AFIX 0 C14 1 0.522470 0.556394 -0.062181 11.00000 0.09292 0.04870 = 0.03686 -0.00330 -0.01199 -0.01604 AFIX 43 H14 2 0.462291 0.555225 -0.098541 11.00000 -1.20000 AFIX 0 C20 1 0.936716 0.528325 0.174567 11.00000 0.05535 0.03871 = 0.06421 0.00056 0.01080 0.02030 AFIX 43 H20 2 1.001197 0.505166 0.176782 11.00000 -1.20000 AFIX 0 C19 1 0.867026 0.527393 0.113700 11.00000 0.06963 0.03995 = 0.04634 -0.00986 0.01719 0.01819 AFIX 43 H19 2 0.882599 0.503302 0.073088 11.00000 -1.20000 AFIX 0 C4 1 0.440498 0.530523 0.296049 11.00000 0.09191 0.03178 = 0.04802 0.00862 0.02322 -0.01348 AFIX 43 H4 2 0.462380 0.501123 0.327236 11.00000 -1.20000 AFIX 0 C9 1 0.254630 0.685282 0.146858 11.00000 0.03064 0.09359 = 0.05729 0.00001 0.00517 -0.00042 AFIX 43 H9 2 0.190739 0.672907 0.175324 11.00000 -1.20000 AFIX 0 C6 1 0.296889 0.587922 0.246158 11.00000 0.05052 0.05933 = 0.04422 -0.01426 0.01485 -0.03088 C40 1 0.540777 0.632782 0.475679 11.00000 0.05479 0.05150 = 0.02880 0.01757 0.01416 0.00547 C15 1 0.618417 0.527924 -0.073985 11.00000 0.10650 0.05409 = 0.03168 -0.01659 0.00547 -0.01595 AFIX 43 H15 2 0.627451 0.507716 -0.119456 11.00000 -1.20000 AFIX 0 C5 1 0.327856 0.545352 0.291620 11.00000 0.08519 0.04514 = 0.05589 -0.00230 0.02986 -0.03628 C16 1 0.704009 0.528203 -0.019533 11.00000 0.09408 0.04259 = 0.03907 -0.01038 0.02506 0.00182 AFIX 43 H16 2 0.771562 0.507595 -0.026609 11.00000 -1.20000 AFIX 0 C36 1 0.372365 0.917381 0.197114 11.00000 0.03854 0.02879 = 0.08084 0.00381 -0.00989 0.00924 C10 1 0.241349 0.726113 0.095782 11.00000 0.03374 0.12225 = 0.06175 0.01604 0.00478 0.01928 AFIX 43 H10 2 0.168745 0.742698 0.089552 11.00000 -1.20000 AFIX 0 C11 1 0.333326 0.743148 0.053413 11.00000 0.04316 0.08833 = 0.05789 0.02793 0.00276 0.02081 AFIX 43 H11 2 0.325761 0.770881 0.016656 11.00000 -1.20000 AFIX 0 C27 1 1.094282 0.815934 0.301028 11.00000 0.03561 0.07858 = 0.07348 -0.00935 -0.00249 -0.02129 C41 1 0.506405 0.609335 0.551299 11.00000 0.08795 0.11770 = 0.05254 0.05361 0.03470 0.02581 F1 4 0.516583 0.640482 0.602772 11.00000 0.82182 0.11879 = 0.07045 0.01231 0.19029 0.01660 F3 4 0.414961 0.598554 0.560953 11.00000 0.07535 0.85969 = 0.23429 0.41069 0.00776 -0.04240 F2 4 0.572937 0.573338 0.575361 11.00000 0.14711 0.24089 = 0.11845 0.14931 0.01929 0.02310 H12 2 0.499751 0.732034 0.038305 11.00000 0.07075 H38 2 0.773170 0.689999 0.377657 11.00000 0.12338 H22 2 0.809020 0.623238 0.264283 11.00000 0.00342 H43 2 0.423572 0.677647 0.317932 11.00000 0.01850 H6 2 0.225493 0.588346 0.229097 11.00000 0.04941 H21 2 0.966811 0.574096 0.276495 11.00000 0.03497 H29 2 0.864820 0.713892 0.174244 11.00000 0.02057 H28 2 1.026124 0.742250 0.193820 11.00000 0.03132 H31 2 0.452165 0.764406 0.336201 11.00000 0.09851 H24 2 0.705587 0.795228 0.368372 11.00000 0.04261 H32 2 0.397155 0.852281 0.310516 11.00000 0.05980 H39 2 0.723952 0.632563 0.487672 11.00000 0.04537 H35 2 0.633842 0.792253 0.122079 11.00000 0.03157 H25 2 0.909292 0.823067 0.366222 11.00000 0.03704 H5 2 0.276653 0.529849 0.325009 11.00000 0.06724 HKLF 4 REM ru(bpy)2p(cf3ph)3acn_sqd_a.res in P2(1)/n REM R1 = 0.0790 for 10876 Fo > 4sig(Fo) and 0.0857 for all 12216 data REM 719 parameters refined using 0 restraints END WGHT 0.1693 18.0864 REM Highest difference peak 3.698, deepest hole -1.450, 1-sigma level 0.197 Q1 1 0.3054 0.5664 -0.2332 11.00000 0.05 3.70 Q2 1 0.7240 0.4837 0.3386 11.00000 0.05 3.67 Q3 1 0.7838 0.5173 0.4196 11.00000 0.05 3.33 Q4 1 0.7242 0.9041 0.2202 11.00000 0.05 2.73 Q5 1 0.7269 0.5203 0.3791 11.00000 0.05 2.63 Q6 1 0.2359 0.5568 0.6878 11.00000 0.05 2.27 Q7 1 0.3617 0.5416 -0.1991 11.00000 0.05 2.15 Q8 1 1.1393 0.4986 0.5243 11.00000 0.05 2.05 Q9 1 0.4451 0.5595 0.5258 11.00000 0.05 1.78 Q10 1 1.0052 0.6197 -0.0422 11.00000 0.05 1.07 Q11 1 0.4228 0.6347 0.5764 11.00000 0.05 1.02 Q12 1 0.5839 0.6522 0.6137 11.00000 0.05 0.96 Q13 1 0.5814 0.6240 0.6026 11.00000 0.05 0.87 Q14 1 1.1481 0.8282 0.2183 11.00000 0.05 0.81 Q15 1 0.2799 0.9205 0.2200 11.00000 0.05 0.81 Q16 1 1.0622 0.5611 0.0246 11.00000 0.05 0.78 Q17 1 1.1799 0.7797 0.2958 11.00000 0.05 0.77 Q18 1 0.2812 0.9016 0.1590 11.00000 0.05 0.68 Q19 1 1.0789 0.8808 0.2710 11.00000 0.05 0.65 Q20 1 1.0542 0.7202 0.4458 11.00000 0.05 0.61 ; _shelx_res_checksum 86362 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru01 Ru 0.60643(3) 0.64471(2) 0.14669(2) 0.02341(16) Uani 1 1 d . . . . . P002 P 0.63306(7) 0.70723(3) 0.24396(5) 0.0205(2) Uani 1 1 d . . . . . P003 P 1.07314(11) 0.64829(5) 0.41701(8) 0.0410(3) Uani 1 1 d . . . . . P004 P 1.06724(15) 0.62302(6) -0.01673(9) 0.0573(4) Uani 1 1 d . . . . . N1 N 0.7020(3) 0.68812(13) 0.07361(18) 0.0257(6) Uani 1 1 d . . . . . F006 F 0.9832(3) 0.65659(17) 0.3501(2) 0.0667(10) Uani 1 1 d . . . . . N2 N 0.4942(3) 0.60072(14) 0.2107(2) 0.0334(7) Uani 1 1 d . . . . . N4 N 0.7502(3) 0.59653(13) 0.16614(19) 0.0294(7) Uani 1 1 d . . . . . F009 F 1.0821(3) 0.68444(13) -0.0417(2) 0.0605(9) Uani 1 1 d . . . . . F00A F 1.0387(4) 0.64153(13) 0.0677(2) 0.0635(10) Uani 1 1 d . . . . . N5 N 0.5945(4) 0.58957(14) 0.0561(2) 0.0357(8) Uani 1 1 d . . . . . N3 N 0.4531(3) 0.68019(15) 0.1179(2) 0.0310(7) Uani 1 1 d . . . . . F8 F 0.4411(3) 0.95693(12) 0.1764(3) 0.0733(11) Uani 1 1 d . . . . . F00E F 1.2009(4) 0.6201(2) 0.0033(2) 0.0858(14) Uani 1 1 d . . . . . F00F F 1.1601(4) 0.64056(19) 0.4857(2) 0.0780(13) Uani 1 1 d . . . . . F00G F 1.0929(4) 0.58908(15) 0.3889(3) 0.0731(11) Uani 1 1 d . . . . . F00H F 1.1757(3) 0.66767(18) 0.3649(2) 0.0690(10) Uani 1 1 d . . . . . F00I F 1.0555(4) 0.70826(18) 0.4435(3) 0.0791(12) Uani 1 1 d . . . . . C1 C 0.7561(3) 0.71149(16) 0.0300(2) 0.0279(8) Uani 1 1 d . . . . . C30 C 0.5503(3) 0.76991(15) 0.2343(2) 0.0257(7) Uani 1 1 d . . . . . F00L F 0.9714(3) 0.6276(2) 0.4705(2) 0.0863(14) Uani 1 1 d . . . . . C37 C 0.5968(3) 0.68180(14) 0.3383(2) 0.0234(7) Uani 1 1 d . . . . . F7 F 0.3195(4) 0.93555(16) 0.2592(3) 0.0889(14) Uani 1 1 d . . . . . C18 C 0.7732(4) 0.56087(17) 0.1092(3) 0.0368(9) Uani 1 1 d . . . . . C23 C 0.7729(3) 0.73801(14) 0.2601(2) 0.0242(7) Uani 1 1 d . . . . . F0AA F 1.0944(4) 0.60463(17) -0.1020(2) 0.0800(12) Uani 1 1 d . . . . . F9 F 0.2947(4) 0.91317(16) 0.1433(3) 0.0978(17) Uani 1 1 d . . . . . F1AA F 0.9331(4) 0.62707(19) -0.0372(3) 0.0801(12) Uani 1 1 d . . . . . C38 C 0.6825(3) 0.66789(17) 0.3908(2) 0.0298(8) Uani 1 1 d . . . . . F4 F 1.1163(3) 0.8205(2) 0.3768(3) 0.0918(15) Uani 1 1 d . . . . . F00V F 1.0520(5) 0.56185(15) 0.0076(3) 0.0990(18) Uani 1 1 d . . . . . C35 C 0.5638(5) 0.79794(18) 0.1669(3) 0.0409(11) Uani 1 1 d . . . . . C7 C 0.3817(4) 0.61547(18) 0.2060(2) 0.0347(9) Uani 1 1 d . . . . . C43 C 0.4836(3) 0.66970(15) 0.3561(2) 0.0259(7) Uani 1 1 d . . . . . C21 C 0.9143(4) 0.5630(2) 0.2336(3) 0.0437(11) Uani 1 1 d . . . . . C29 C 0.8677(3) 0.72560(18) 0.2140(3) 0.0298(8) Uani 1 1 d . . . . . C42 C 0.4548(4) 0.64526(15) 0.4238(3) 0.0326(9) Uani 1 1 d . . . . . H42 H 0.377160 0.637024 0.434909 0.039 Uiso 1 1 calc R . . . . C31 C 0.4788(3) 0.79031(16) 0.2895(3) 0.0318(8) Uani 1 1 d . . . . . C22 C 0.8186(4) 0.59636(17) 0.2273(3) 0.0351(9) Uani 1 1 d . . . . . F6 F 1.0956(5) 0.8639(2) 0.2776(3) 0.106(2) Uani 1 1 d . . . . . C24 C 0.7841(4) 0.77565(17) 0.3182(3) 0.0344(9) Uani 1 1 d . . . . . C17 C 0.6896(5) 0.55941(18) 0.0464(3) 0.0396(10) Uani 1 1 d . . . . . C34 C 0.5066(5) 0.8461(2) 0.1547(3) 0.0475(12) Uani 1 1 d . . . . . H34 H 0.516132 0.865075 0.108224 0.057 Uiso 1 1 calc R . . . . C3 C 0.5225(5) 0.55834(17) 0.2551(3) 0.0430(11) Uani 1 1 d . . . . . H3 H 0.600344 0.547491 0.258255 0.052 Uiso 1 1 calc R . . . . C32 C 0.4225(4) 0.83845(18) 0.2788(3) 0.0382(10) Uani 1 1 d . . . . . C12 C 0.4374(4) 0.7183(2) 0.0664(3) 0.0430(11) Uani 1 1 d . . . . . C8 C 0.3594(4) 0.6622(2) 0.1571(3) 0.0380(9) Uani 1 1 d . . . . . C25 C 0.8882(4) 0.8003(2) 0.3322(3) 0.0426(10) Uani 1 1 d . . . . . C26 C 0.9818(4) 0.7877(2) 0.2868(3) 0.0428(11) Uani 1 1 d . . . . . C28 C 0.9712(4) 0.7507(2) 0.2279(3) 0.0387(10) Uani 1 1 d . . . . . C33 C 0.4350(4) 0.86618(18) 0.2116(3) 0.0355(9) Uani 1 1 d . . . . . C2 C 0.8228(4) 0.7428(2) -0.0224(3) 0.0485(12) Uani 1 1 d . . . . . H2A H 0.789910 0.739851 -0.073561 0.073 Uiso 1 1 calc GR . . . . H2B H 0.901730 0.729509 -0.022989 0.073 Uiso 1 1 calc GR . . . . H2C H 0.822297 0.780463 -0.006349 0.073 Uiso 1 1 calc GR . . . . C39 C 0.6539(5) 0.6444(2) 0.4607(3) 0.0434(12) Uani 1 1 d . . . . . F5 F 1.1801(3) 0.7890(3) 0.2744(5) 0.154(3) Uani 1 1 d . . . . . C13 C 0.5108(5) 0.5876(2) 0.0030(3) 0.0451(11) Uani 1 1 d . . . . . H13 H 0.442823 0.607790 0.010336 0.054 Uiso 1 1 calc R . . . . C14 C 0.5225(6) 0.5564(2) -0.0622(3) 0.0595(16) Uani 1 1 d . . . . . H14 H 0.462291 0.555225 -0.098541 0.071 Uiso 1 1 calc R . . . . C20 C 0.9367(5) 0.5283(2) 0.1746(4) 0.0528(13) Uani 1 1 d . . . . . H20 H 1.001197 0.505166 0.176782 0.063 Uiso 1 1 calc R . . . . C19 C 0.8670(5) 0.5274(2) 0.1137(3) 0.0520(13) Uani 1 1 d . . . . . H19 H 0.882599 0.503302 0.073088 0.062 Uiso 1 1 calc R . . . . C4 C 0.4405(6) 0.5305(2) 0.2960(3) 0.0572(15) Uani 1 1 d . . . . . H4 H 0.462380 0.501123 0.327236 0.069 Uiso 1 1 calc R . . . . C9 C 0.2546(4) 0.6853(3) 0.1469(4) 0.0605(16) Uani 1 1 d . . . . . H9 H 0.190739 0.672907 0.175324 0.073 Uiso 1 1 calc R . . . . C6 C 0.2969(5) 0.5879(2) 0.2462(3) 0.0514(14) Uani 1 1 d . . . . . C40 C 0.5408(5) 0.6328(2) 0.4757(3) 0.0450(11) Uani 1 1 d . . . . . C15 C 0.6184(7) 0.5279(3) -0.0740(3) 0.0641(17) Uani 1 1 d . . . . . H15 H 0.627451 0.507716 -0.119456 0.077 Uiso 1 1 calc R . . . . C5 C 0.3279(6) 0.5454(2) 0.2916(4) 0.0621(18) Uani 1 1 d . . . . . C16 C 0.7040(6) 0.5282(2) -0.0195(3) 0.0586(16) Uani 1 1 d . . . . . H16 H 0.771562 0.507595 -0.026609 0.070 Uiso 1 1 calc R . . . . C36 C 0.3724(4) 0.91738(19) 0.1971(4) 0.0494(13) Uani 1 1 d . . . . . C10 C 0.2413(5) 0.7261(4) 0.0958(4) 0.073(2) Uani 1 1 d . . . . . H10 H 0.168745 0.742698 0.089552 0.087 Uiso 1 1 calc R . . . . C11 C 0.3333(5) 0.7431(3) 0.0534(4) 0.0631(17) Uani 1 1 d . . . . . H11 H 0.325761 0.770881 0.016656 0.076 Uiso 1 1 calc R . . . . C27 C 1.0943(5) 0.8159(3) 0.3010(4) 0.0626(16) Uani 1 1 d . . . . . C41 C 0.5064(7) 0.6093(4) 0.5513(4) 0.086(3) Uani 1 1 d . . . . . F1 F 0.517(2) 0.6405(3) 0.6028(5) 0.337(13) Uani 1 1 d . . . . . F3 F 0.4150(6) 0.5986(9) 0.5610(7) 0.390(14) Uani 1 1 d . . . . . F2 F 0.5729(6) 0.5733(4) 0.5754(4) 0.169(4) Uani 1 1 d . . . . . H12 H 0.500(7) 0.732(3) 0.038(4) 0.07(2) Uiso 1 1 d . . . . . H38 H 0.773(9) 0.690(4) 0.378(6) 0.12(3) Uiso 1 1 d . . . . . H22 H 0.809(3) 0.6232(15) 0.264(2) 0.003(7) Uiso 1 1 d . . . . . H43 H 0.424(4) 0.6776(17) 0.318(3) 0.018(10) Uiso 1 1 d . . . . . H6 H 0.225(6) 0.588(2) 0.229(4) 0.049(16) Uiso 1 1 d . . . . . H21 H 0.967(4) 0.574(2) 0.276(3) 0.035(13) Uiso 1 1 d . . . . . H29 H 0.865(4) 0.7139(18) 0.174(3) 0.021(11) Uiso 1 1 d . . . . . H28 H 1.026(4) 0.742(2) 0.194(3) 0.031(12) Uiso 1 1 d . . . . . H31 H 0.452(8) 0.764(4) 0.336(5) 0.10(3) Uiso 1 1 d . . . . . H24 H 0.706(5) 0.795(2) 0.368(3) 0.043(14) Uiso 1 1 d . . . . . H32 H 0.397(7) 0.852(3) 0.311(4) 0.06(2) Uiso 1 1 d . . . . . H39 H 0.724(5) 0.633(2) 0.488(3) 0.045(15) Uiso 1 1 d . . . . . H35 H 0.634(4) 0.7923(19) 0.122(3) 0.032(12) Uiso 1 1 d . . . . . H25 H 0.909(4) 0.823(2) 0.366(3) 0.037(14) Uiso 1 1 d . . . . . H5 H 0.277(6) 0.530(3) 0.325(4) 0.07(2) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru01 0.0289(2) 0.0202(2) 0.0211(2) 0.00294(9) 0.00351(14) -0.00141(9) P002 0.0216(4) 0.0187(4) 0.0211(4) 0.0031(3) 0.0044(3) 0.0015(3) P003 0.0361(6) 0.0548(8) 0.0320(6) -0.0014(5) -0.0015(5) -0.0012(5) P004 0.0773(10) 0.0421(7) 0.0526(8) -0.0007(6) 0.0274(8) 0.0161(7) N1 0.0283(15) 0.0265(15) 0.0224(15) 0.0019(12) 0.0041(12) 0.0018(12) F006 0.068(2) 0.075(2) 0.057(2) -0.0106(18) -0.0270(18) 0.0131(19) N2 0.0467(19) 0.0265(15) 0.0270(17) 0.0001(13) 0.0067(14) -0.0113(15) N4 0.0414(18) 0.0224(14) 0.0244(15) 0.0011(12) 0.0066(13) 0.0031(13) F009 0.0598(19) 0.0446(17) 0.077(2) 0.0125(16) 0.0194(17) 0.0117(14) F00A 0.089(3) 0.0469(18) 0.055(2) -0.0062(14) 0.032(2) 0.0089(16) N5 0.054(2) 0.0281(16) 0.0245(16) 0.0023(13) 0.0040(15) -0.0092(16) N3 0.0269(15) 0.0377(18) 0.0283(17) 0.0024(14) 0.0013(13) -0.0002(13) F8 0.071(2) 0.0276(14) 0.121(3) 0.0190(18) -0.003(2) 0.0068(14) F00E 0.085(3) 0.102(3) 0.071(3) 0.002(2) 0.020(2) 0.051(3) F00F 0.069(3) 0.111(3) 0.054(2) 0.017(2) -0.0299(19) -0.022(2) F00G 0.080(3) 0.052(2) 0.087(3) 0.0046(19) -0.014(2) 0.0038(18) F00H 0.071(2) 0.080(3) 0.057(2) -0.0019(19) 0.0243(18) -0.013(2) F00I 0.077(3) 0.076(3) 0.084(3) -0.042(2) -0.001(2) 0.007(2) C1 0.0266(17) 0.0290(18) 0.0283(19) 0.0022(15) 0.0033(14) 0.0043(14) C30 0.0280(17) 0.0231(16) 0.0261(18) 0.0022(14) 0.0012(14) 0.0048(13) F00L 0.057(2) 0.143(4) 0.059(2) -0.002(3) 0.0141(18) -0.039(2) C37 0.0287(17) 0.0207(15) 0.0207(16) 0.0010(13) 0.0030(13) 0.0000(13) F7 0.094(3) 0.054(2) 0.119(4) 0.010(2) 0.021(3) 0.047(2) C18 0.054(3) 0.0233(18) 0.033(2) -0.0008(16) 0.0145(19) 0.0026(17) C23 0.0218(15) 0.0209(15) 0.0298(18) 0.0030(14) 0.0034(14) 0.0007(13) F0AA 0.114(3) 0.072(2) 0.054(2) -0.0063(19) 0.033(2) 0.022(2) F9 0.091(3) 0.057(2) 0.145(4) -0.004(2) -0.076(3) 0.028(2) F1AA 0.075(3) 0.080(3) 0.085(3) -0.027(2) 0.017(2) -0.009(2) C38 0.0301(18) 0.0319(19) 0.0273(19) 0.0048(15) -0.0012(15) 0.0027(15) F4 0.059(2) 0.115(4) 0.101(3) -0.022(3) -0.029(2) -0.026(2) F00V 0.179(5) 0.0423(19) 0.076(3) -0.0035(18) 0.058(3) 0.023(2) C35 0.057(3) 0.030(2) 0.035(2) 0.0119(18) 0.015(2) 0.015(2) C7 0.036(2) 0.039(2) 0.029(2) -0.0060(17) 0.0049(16) -0.0148(17) C43 0.0286(17) 0.0234(16) 0.0257(18) -0.0001(14) 0.0064(14) -0.0019(14) C21 0.047(3) 0.039(2) 0.045(3) 0.005(2) 0.003(2) 0.018(2) C29 0.0258(18) 0.034(2) 0.030(2) 0.0020(17) 0.0049(15) 0.0000(15) C42 0.034(2) 0.030(2) 0.033(2) 0.0077(15) 0.0128(17) -0.0028(15) C31 0.0309(19) 0.0274(18) 0.037(2) 0.0031(16) 0.0095(16) 0.0041(15) C22 0.046(2) 0.0284(19) 0.031(2) 0.0032(16) 0.0055(17) 0.0142(17) F6 0.094(3) 0.114(4) 0.110(4) 0.028(3) -0.021(3) -0.076(3) C24 0.032(2) 0.0313(19) 0.040(2) -0.0029(17) 0.0060(17) -0.0018(16) C17 0.065(3) 0.0286(19) 0.026(2) -0.0033(16) 0.0125(19) -0.006(2) C34 0.071(3) 0.034(2) 0.037(3) 0.0093(19) 0.007(2) 0.018(2) C3 0.067(3) 0.0262(19) 0.036(2) 0.0059(18) 0.009(2) -0.007(2) C32 0.031(2) 0.029(2) 0.055(3) -0.001(2) 0.011(2) 0.0051(17) C12 0.037(2) 0.055(3) 0.036(2) 0.014(2) 0.0020(19) 0.007(2) C8 0.034(2) 0.049(2) 0.030(2) -0.0053(19) 0.0038(17) -0.0091(19) C25 0.038(2) 0.040(2) 0.050(3) -0.009(2) -0.002(2) -0.0080(19) C26 0.029(2) 0.045(2) 0.055(3) -0.002(2) -0.0032(19) -0.0075(18) C28 0.0244(19) 0.049(3) 0.043(2) 0.003(2) 0.0069(17) -0.0019(18) C33 0.033(2) 0.0272(17) 0.046(3) 0.0006(18) -0.0069(18) 0.0072(16) C2 0.040(2) 0.052(3) 0.054(3) 0.023(2) 0.023(2) 0.004(2) C39 0.047(3) 0.056(3) 0.027(2) 0.0117(19) -0.003(2) 0.014(2) F5 0.0306(18) 0.208(7) 0.223(7) -0.139(6) 0.023(3) -0.033(3) C13 0.057(3) 0.039(2) 0.039(2) 0.000(2) -0.004(2) -0.013(2) C14 0.093(5) 0.049(3) 0.037(3) -0.003(2) -0.012(3) -0.016(3) C20 0.055(3) 0.039(2) 0.064(3) 0.001(2) 0.011(3) 0.020(2) C19 0.070(3) 0.040(2) 0.046(3) -0.010(2) 0.017(3) 0.018(2) C4 0.092(5) 0.032(2) 0.048(3) 0.009(2) 0.023(3) -0.013(3) C9 0.031(2) 0.094(5) 0.057(3) 0.000(3) 0.005(2) 0.000(3) C6 0.051(3) 0.059(3) 0.044(3) -0.014(2) 0.015(2) -0.031(3) C40 0.055(3) 0.051(3) 0.029(2) 0.018(2) 0.014(2) 0.005(2) C15 0.106(5) 0.054(3) 0.032(3) -0.017(2) 0.005(3) -0.016(3) C5 0.085(4) 0.045(3) 0.056(3) -0.002(2) 0.030(3) -0.036(3) C16 0.094(4) 0.043(3) 0.039(3) -0.010(2) 0.025(3) 0.002(3) C36 0.039(2) 0.029(2) 0.081(4) 0.004(2) -0.010(2) 0.0092(18) C10 0.034(3) 0.122(6) 0.062(4) 0.016(4) 0.005(2) 0.019(3) C11 0.043(3) 0.088(4) 0.058(3) 0.028(3) 0.003(2) 0.021(3) C27 0.036(3) 0.079(4) 0.073(4) -0.009(3) -0.002(3) -0.021(3) C41 0.088(5) 0.118(6) 0.053(4) 0.054(5) 0.035(4) 0.026(5) F1 0.82(4) 0.119(6) 0.070(5) 0.012(4) 0.190(12) 0.017(11) F3 0.075(4) 0.86(4) 0.234(11) 0.411(18) 0.008(5) -0.042(9) F2 0.147(5) 0.241(9) 0.118(5) 0.149(6) 0.019(4) 0.023(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' N N 0.0061 0.0033 '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' 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 N1 Ru01 P002 91.91(10) . . ? N1 Ru01 N2 172.92(14) . . ? N1 Ru01 N4 88.12(13) . . ? N1 Ru01 N5 84.61(13) . . ? N1 Ru01 N3 95.45(13) . . ? N2 Ru01 P002 92.39(10) . . ? N2 Ru01 N4 96.75(14) . . ? N2 Ru01 N5 91.30(14) . . ? N2 Ru01 N3 78.90(15) . . ? N4 Ru01 P002 99.04(10) . . ? N4 Ru01 N5 78.56(15) . . ? N5 Ru01 P002 175.82(11) . . ? N3 Ru01 P002 90.49(10) . . ? N3 Ru01 N4 169.72(14) . . ? N3 Ru01 N5 92.15(15) . . ? C30 P002 Ru01 115.38(13) . . ? C37 P002 Ru01 113.69(12) . . ? C37 P002 C30 104.84(17) . . ? C37 P002 C23 102.33(17) . . ? C23 P002 Ru01 120.86(12) . . ? C23 P002 C30 97.30(17) . . ? F006 P003 F00F 178.2(3) . . ? F006 P003 F00L 89.1(2) . . ? F00F P003 F00L 89.4(2) . . ? F00G P003 F006 89.3(2) . . ? F00G P003 F00F 91.7(2) . . ? F00G P003 F00H 89.6(2) . . ? F00G P003 F00I 178.5(3) . . ? F00G P003 F00L 89.5(3) . . ? F00H P003 F006 91.9(2) . . ? F00H P003 F00F 89.5(2) . . ? F00H P003 F00L 178.6(3) . . ? F00I P003 F006 90.5(2) . . ? F00I P003 F00F 88.5(3) . . ? F00I P003 F00H 88.9(2) . . ? F00I P003 F00L 92.0(3) . . ? F009 P004 F1AA 89.1(2) . . ? F00A P004 F009 90.0(2) . . ? F00A P004 F00E 90.7(2) . . ? F00A P004 F0AA 179.3(3) . . ? F00A P004 F1AA 89.1(2) . . ? F00A P004 F00V 90.2(2) . . ? F00E P004 F009 89.9(2) . . ? F00E P004 F1AA 179.0(3) . . ? F0AA P004 F009 89.8(2) . . ? F0AA P004 F00E 90.0(2) . . ? F0AA P004 F1AA 90.2(3) . . ? F00V P004 F009 179.6(3) . . ? F00V P004 F00E 90.4(3) . . ? F00V P004 F0AA 89.9(2) . . ? F00V P004 F1AA 90.6(3) . . ? C1 N1 Ru01 177.6(3) . . ? C7 N2 Ru01 116.1(3) . . ? C3 N2 Ru01 125.3(3) . . ? C3 N2 C7 118.6(4) . . ? C18 N4 Ru01 114.3(3) . . ? C22 N4 Ru01 127.7(3) . . ? C22 N4 C18 117.9(4) . . ? C17 N5 Ru01 113.8(3) . . ? C17 N5 C13 119.1(4) . . ? C13 N5 Ru01 126.3(3) . . ? C12 N3 Ru01 126.6(3) . . ? C12 N3 C8 117.9(4) . . ? C8 N3 Ru01 115.5(3) . . ? N1 C1 C2 177.4(5) . . ? C35 C30 P002 116.5(3) . . ? C31 C30 P002 124.4(3) . . ? C31 C30 C35 119.0(4) . . ? C38 C37 P002 121.1(3) . . ? C43 C37 P002 120.0(3) . . ? C43 C37 C38 118.5(3) . . ? N4 C18 C17 115.7(4) . . ? N4 C18 C19 120.6(5) . . ? C19 C18 C17 123.7(4) . . ? C29 C23 P002 121.6(3) . . ? C24 C23 P002 118.7(3) . . ? C24 C23 C29 119.7(4) . . ? C37 C38 H38 113(5) . . ? C39 C38 C37 120.6(4) . . ? C39 C38 H38 124(5) . . ? C30 C35 C34 120.8(4) . . ? C30 C35 H35 127(3) . . ? C34 C35 H35 110(2) . . ? N2 C7 C8 114.7(4) . . ? N2 C7 C6 121.3(5) . . ? C6 C7 C8 124.0(5) . . ? C37 C43 H43 119(2) . . ? C42 C43 C37 121.4(4) . . ? C42 C43 H43 120(3) . . ? C22 C21 H21 112(3) . . ? C20 C21 C22 117.8(5) . . ? C20 C21 H21 128(3) . . ? C23 C29 H29 125(4) . . ? C28 C29 C23 119.2(4) . . ? C28 C29 H29 112(4) . . ? C43 C42 H42 120.4 . . ? C43 C42 C40 119.2(4) . . ? C40 C42 H42 120.4 . . ? C30 C31 C32 120.9(4) . . ? C30 C31 H31 119(5) . . ? C32 C31 H31 119(5) . . ? N4 C22 C21 122.9(4) . . ? N4 C22 H22 119(2) . . ? C21 C22 H22 118(2) . . ? C23 C24 H24 131(2) . . ? C25 C24 C23 120.8(4) . . ? C25 C24 H24 109(2) . . ? N5 C17 C18 115.9(4) . . ? N5 C17 C16 120.7(5) . . ? C16 C17 C18 123.4(5) . . ? C35 C34 H34 120.4 . . ? C35 C34 C33 119.2(4) . . ? C33 C34 H34 120.4 . . ? N2 C3 H3 119.3 . . ? N2 C3 C4 121.4(5) . . ? C4 C3 H3 119.3 . . ? C31 C32 H32 121(6) . . ? C33 C32 C31 120.1(4) . . ? C33 C32 H32 118(6) . . ? N3 C12 C11 123.8(5) . . ? N3 C12 H12 121(5) . . ? C11 C12 H12 115(5) . . ? N3 C8 C7 114.3(4) . . ? C9 C8 N3 120.8(5) . . ? C9 C8 C7 124.7(5) . . ? C24 C25 C26 119.3(5) . . ? C24 C25 H25 132(4) . . ? C26 C25 H25 109(4) . . ? C25 C26 C28 120.4(4) . . ? C25 C26 C27 119.0(5) . . ? C28 C26 C27 120.6(5) . . ? C29 C28 C26 120.5(4) . . ? C29 C28 H28 114(3) . . ? C26 C28 H28 126(3) . . ? C34 C33 C36 118.6(5) . . ? C32 C33 C34 119.9(4) . . ? C32 C33 C36 121.5(5) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C38 C39 H39 110(4) . . ? C40 C39 C38 118.9(4) . . ? C40 C39 H39 130(4) . . ? N5 C13 H13 119.4 . . ? N5 C13 C14 121.2(6) . . ? C14 C13 H13 119.4 . . ? C13 C14 H14 119.8 . . ? C15 C14 C13 120.3(6) . . ? C15 C14 H14 119.8 . . ? C21 C20 H20 120.2 . . ? C19 C20 C21 119.7(5) . . ? C19 C20 H20 120.2 . . ? C18 C19 H19 119.5 . . ? C20 C19 C18 121.1(5) . . ? C20 C19 H19 119.5 . . ? C3 C4 H4 120.0 . . ? C5 C4 C3 120.1(5) . . ? C5 C4 H4 120.0 . . ? C8 C9 H9 119.9 . . ? C8 C9 C10 120.2(5) . . ? C10 C9 H9 119.9 . . ? C7 C6 H6 119(4) . . ? C5 C6 C7 119.1(6) . . ? C5 C6 H6 117(4) . . ? C42 C40 C41 118.1(5) . . ? C39 C40 C42 121.4(4) . . ? C39 C40 C41 120.4(6) . . ? C14 C15 H15 120.2 . . ? C14 C15 C16 119.6(5) . . ? C16 C15 H15 120.2 . . ? C4 C5 C6 119.6(5) . . ? C4 C5 H5 118(4) . . ? C6 C5 H5 121(4) . . ? C17 C16 H16 120.5 . . ? C15 C16 C17 119.0(6) . . ? C15 C16 H16 120.5 . . ? F8 C36 F7 104.7(5) . . ? F8 C36 C33 112.7(4) . . ? F7 C36 C33 112.3(5) . . ? F9 C36 F8 106.3(5) . . ? F9 C36 F7 107.2(5) . . ? F9 C36 C33 113.1(4) . . ? C9 C10 H10 120.1 . . ? C9 C10 C11 119.8(5) . . ? C11 C10 H10 120.1 . . ? C12 C11 H11 121.3 . . ? C10 C11 C12 117.3(6) . . ? C10 C11 H11 121.3 . . ? F4 C27 C26 111.4(5) . . ? F6 C27 F4 103.6(6) . . ? F6 C27 C26 113.4(6) . . ? F6 C27 F5 111.4(7) . . ? F5 C27 F4 104.6(6) . . ? F5 C27 C26 111.8(6) . . ? F1 C41 C40 112.8(9) . . ? F1 C41 F2 98.5(12) . . ? F3 C41 C40 118.9(8) . . ? F3 C41 F1 97.8(14) . . ? F3 C41 F2 111.6(11) . . ? F2 C41 C40 114.1(6) . . ? C41 F1 F3 39.3(8) . . ? C41 F3 F1 42.9(9) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru01 P002 2.3333(9) . ? Ru01 N1 2.017(3) . ? Ru01 N2 2.046(3) . ? Ru01 N4 2.093(3) . ? Ru01 N5 2.107(4) . ? Ru01 N3 2.061(3) . ? P002 C30 1.846(4) . ? P002 C37 1.824(4) . ? P002 C23 1.827(4) . ? P003 F006 1.589(4) . ? P003 F00F 1.589(4) . ? P003 F00G 1.574(4) . ? P003 F00H 1.584(4) . ? P003 F00I 1.580(4) . ? P003 F00L 1.600(4) . ? P004 F009 1.602(4) . ? P004 F00A 1.589(4) . ? P004 F00E 1.602(5) . ? P004 F0AA 1.597(4) . ? P004 F1AA 1.611(5) . ? P004 F00V 1.594(4) . ? N1 C1 1.151(5) . ? N2 C7 1.367(6) . ? N2 C3 1.355(6) . ? N4 C18 1.365(5) . ? N4 C22 1.338(6) . ? N5 C17 1.352(7) . ? N5 C13 1.352(6) . ? N3 C12 1.323(6) . ? N3 C8 1.369(5) . ? F8 C36 1.323(6) . ? C1 C2 1.437(6) . ? C30 C35 1.384(6) . ? C30 C31 1.378(5) . ? C37 C38 1.403(5) . ? C37 C43 1.393(5) . ? F7 C36 1.333(8) . ? C18 C17 1.474(7) . ? C18 C19 1.380(7) . ? C23 C29 1.406(5) . ? C23 C24 1.393(6) . ? F9 C36 1.314(7) . ? C38 C39 1.401(6) . ? C38 H38 1.22(10) . ? F4 C27 1.360(8) . ? C35 C34 1.390(6) . ? C35 H35 1.14(5) . ? C7 C8 1.470(7) . ? C7 C6 1.397(6) . ? C43 C42 1.377(5) . ? C43 H43 0.99(4) . ? C21 C22 1.398(6) . ? C21 C20 1.375(8) . ? C21 H21 1.01(5) . ? C29 C28 1.383(6) . ? C29 H29 0.76(5) . ? C42 H42 0.9500 . ? C42 C40 1.391(7) . ? C31 C32 1.381(6) . ? C31 H31 1.09(9) . ? C22 H22 0.94(4) . ? F6 C27 1.266(9) . ? C24 C25 1.384(6) . ? C24 H24 1.36(6) . ? C17 C16 1.405(6) . ? C34 H34 0.9500 . ? C34 C33 1.396(7) . ? C3 H3 0.9500 . ? C3 C4 1.385(7) . ? C32 C33 1.376(7) . ? C32 H32 0.72(7) . ? C12 C11 1.384(7) . ? C12 H12 0.94(8) . ? C8 C9 1.365(8) . ? C25 C26 1.390(7) . ? C25 H25 0.86(6) . ? C26 C28 1.393(7) . ? C26 C27 1.511(7) . ? C28 H28 0.90(5) . ? C33 C36 1.494(6) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C39 C40 1.378(8) . ? C39 H39 0.99(6) . ? F5 C27 1.295(8) . ? C13 H13 0.9500 . ? C13 C14 1.390(8) . ? C14 H14 0.9500 . ? C14 C15 1.343(10) . ? C20 H20 0.9500 . ? C20 C19 1.344(9) . ? C19 H19 0.9500 . ? C4 H4 0.9500 . ? C4 C5 1.369(10) . ? C9 H9 0.9500 . ? C9 C10 1.366(10) . ? C6 C5 1.376(9) . ? C6 H6 0.89(6) . ? C40 C41 1.505(7) . ? C15 H15 0.9500 . ? C15 C16 1.383(10) . ? C5 H5 0.92(7) . ? C16 H16 0.9500 . ? C10 H10 0.9500 . ? C10 C11 1.374(9) . ? C11 H11 0.9500 . ? C41 F1 1.198(14) . ? C41 F3 1.115(11) . ? C41 F2 1.260(10) . ? F1 F3 1.74(2) . ?