#------------------------------------------------------------------------------ #$Date: 2021-08-18 01:14:10 +0300 (Wed, 18 Aug 2021) $ #$Revision: 268103 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564366.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_1564366 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 H40 N5 O3 P Ru, 2(F6 P)' _chemical_formula_sum 'C43 H40 F12 N5 O3 P3 Ru' _chemical_formula_weight 1096.78 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _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 91.670(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.3218(6) _cell_length_b 20.5556(14) _cell_length_c 21.4000(14) _cell_measurement_temperature 150(2) _cell_volume 4538.5(5) _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 0.997 _diffrn_measured_fraction_theta_max 0.996 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_unetI/netI 0.0123 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 123401 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.890 _diffrn_reflns_theta_min 2.797 _exptl_absorpt_coefficient_mu 0.547 _exptl_crystal_density_diffrn 1.605 _exptl_crystal_F_000 2216 _refine_diff_density_max 4.782 _refine_diff_density_min -0.621 _refine_diff_density_rms 0.109 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.701 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 608 _refine_ls_number_reflns 10786 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.701 _refine_ls_R_factor_all 0.0424 _refine_ls_R_factor_gt 0.0397 _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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1771 _refine_ls_wR_factor_ref 0.1829 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10035 _reflns_number_total 10786 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc03213e2.cif _cod_data_source_block omeph_sqd_sqd _cod_database_code 1564366 _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: C35(H35), C41(H41), C27(H27), C00Y(H00Y), C31(H31), C13(H13), C21(H21), C34(H34), C22(H22), C28(H28), C32(H32), C38(H38), C14(H14), C19(H19), C24(H24), C01E(H01E), C16(H16), C20(H20), C6(H6), C12(H12), C15(H15), C11(H11), C25(H25), C9(H9), C10(H10), C3(H3), C4(H4), C5(H5) 2.b Idealised Me refined as rotating group: C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C2(H2A,H2B,H2C), C29(H29A,H29B,H29C) ; _shelx_res_file ; TITL omeph_sqd_sqd_a.res in P2(1)/c omeph_sqd_sqd.res created by SHELXL-2016/6 at 11:23:31 on 25-Apr-2018 REM Old TITL omeph_sqd_a.res in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.083, Rweak 0.003, Alpha 0.034, Orientation as input REM Formula found by SHELXT: C43 N7 O2 F12 P3 Ru CELL 0.71073 10.3218 20.5556 21.4 90 91.67 90 ZERR 4 0.0006 0.0014 0.0014 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O F P Ru UNIT 172 160 20 12 48 12 4 L.S. 10 PLAN 20 TEMP -123 BOND $H LIST 6 fmap 2 ACTA REM REM REM WGHT 0.100000 FVAR 0.22980 RU01 7 0.436357 0.663095 0.763992 11.00000 0.01342 0.01479 = 0.01182 0.00092 -0.00103 -0.00097 P002 6 0.588671 0.743450 0.739130 11.00000 0.01216 0.01537 = 0.01503 0.00102 -0.00161 -0.00050 P003 6 -0.042166 0.885553 0.539025 11.00000 0.02305 0.02346 = 0.03068 0.00189 -0.00632 -0.00057 P004 6 0.182235 0.586901 0.394947 11.00000 0.02902 0.03705 = 0.03674 0.00707 0.00663 0.00097 O005 4 0.702844 0.907102 0.964852 11.00000 0.02698 0.02333 = 0.01735 -0.00307 -0.00176 0.00008 F006 5 0.038452 0.947353 0.562154 11.00000 0.02866 0.03139 = 0.06049 -0.00872 -0.00374 -0.00573 F007 5 0.255764 0.621675 0.339188 11.00000 0.03530 0.06422 = 0.04016 0.02034 -0.00031 -0.00561 O008 4 0.449105 0.948102 0.550006 11.00000 0.02556 0.02573 = 0.02902 0.01260 -0.00149 0.00090 N4 3 0.411820 0.622564 0.675490 11.00000 0.01426 0.01841 = 0.01450 0.00143 -0.00019 0.00022 O00A 4 1.089520 0.648867 0.635546 11.00000 0.02518 0.03550 = 0.03178 0.00499 0.00841 0.01327 F00B 5 0.079370 0.839354 0.553569 11.00000 0.02628 0.03512 = 0.10213 -0.00278 -0.00950 0.00888 F00C 5 -0.166487 0.930648 0.526272 11.00000 0.03371 0.03691 = 0.07000 0.00157 -0.02034 0.00772 N1 3 0.285950 0.727066 0.751822 11.00000 0.01792 0.01740 = 0.01712 0.00074 0.00050 -0.00064 N5 3 0.293500 0.592350 0.778958 11.00000 0.01388 0.01718 = 0.01827 0.00141 -0.00164 -0.00059 F00F 5 -0.088962 0.873924 0.608500 11.00000 0.06104 0.05383 = 0.03934 0.00654 0.00784 -0.00568 N3 3 0.466301 0.684291 0.857607 11.00000 0.02315 0.02082 = 0.01263 0.00088 -0.00055 -0.00654 F00H 5 -0.123198 0.823147 0.516118 11.00000 0.04942 0.02726 = 0.06175 0.00489 -0.02841 -0.00899 N2 3 0.574396 0.594619 0.788700 11.00000 0.01531 0.01787 = 0.02210 0.00452 -0.00196 -0.00128 F00J 5 0.003205 0.896508 0.469710 11.00000 0.12024 0.04356 = 0.04418 -0.00197 0.02987 -0.00456 F00K 5 0.286560 0.617466 0.443288 11.00000 0.05970 0.08730 = 0.04352 0.00240 -0.00763 -0.01036 F00L 5 0.112604 0.552403 0.451225 11.00000 0.07656 0.06325 = 0.07277 0.02156 0.04253 0.00258 F00M 5 0.095167 0.650151 0.402648 11.00000 0.05878 0.06391 = 0.10468 0.01655 0.02227 0.02494 C35 1 0.781037 0.737542 0.648612 11.00000 0.01667 0.01812 = 0.02155 -0.00027 -0.00060 0.00380 AFIX 43 H35 2 0.729060 0.768285 0.626187 11.00000 -1.20000 AFIX 0 F00O 5 0.274008 0.525419 0.387134 11.00000 0.08037 0.04577 = 0.08079 0.01454 0.03546 0.02385 C37 1 0.535312 0.805795 0.683604 11.00000 0.01456 0.01669 = 0.01893 0.00320 -0.00074 0.00101 C23 1 0.637735 0.794296 0.805496 11.00000 0.01395 0.01871 = 0.01795 0.00017 -0.00030 -0.00201 C8 1 0.561237 0.648730 0.886902 11.00000 0.01946 0.02889 = 0.01586 0.00570 -0.00239 -0.00857 C41 1 0.390977 0.846318 0.600591 11.00000 0.01576 0.02328 = 0.01764 0.00249 -0.00078 0.00051 AFIX 43 H41 2 0.314639 0.841185 0.575191 11.00000 -1.20000 AFIX 0 C30 1 0.740879 0.714943 0.706405 11.00000 0.01232 0.01934 = 0.01781 -0.00123 -0.00031 -0.00166 C27 1 0.576441 0.880126 0.876615 11.00000 0.01809 0.01985 = 0.02536 -0.00396 0.00002 0.00187 AFIX 43 H27 2 0.516976 0.912912 0.888309 11.00000 -1.20000 AFIX 0 C18 1 0.329378 0.570804 0.671038 11.00000 0.01621 0.01497 = 0.01710 0.00048 -0.00090 0.00080 C7 1 0.617973 0.596865 0.849125 11.00000 0.01789 0.02751 = 0.02058 0.00996 -0.00127 -0.00522 C17 1 0.261104 0.554818 0.728718 11.00000 0.01746 0.01579 = 0.01816 0.00095 -0.00082 0.00008 C00Y 1 0.425473 0.799132 0.644648 11.00000 0.01494 0.01967 = 0.01663 0.00013 0.00132 -0.00087 AFIX 43 H00Y 2 0.372896 0.761464 0.648267 11.00000 -1.20000 AFIX 0 C31 1 0.820253 0.669373 0.738054 11.00000 0.02056 0.01928 = 0.02306 0.00371 0.00304 0.00015 AFIX 43 H31 2 0.794698 0.652907 0.777302 11.00000 -1.20000 AFIX 0 C13 1 0.233137 0.581909 0.833121 11.00000 0.02305 0.02393 = 0.01814 0.00241 0.00073 -0.00149 AFIX 43 H13 2 0.254223 0.609144 0.867812 11.00000 -1.20000 AFIX 0 C21 1 0.471975 0.601793 0.569230 11.00000 0.02254 0.02557 = 0.01811 0.00072 0.00279 0.00420 AFIX 43 H21 2 0.523634 0.613109 0.534853 11.00000 -1.20000 AFIX 0 C34 1 0.896436 0.715731 0.623129 11.00000 0.01738 0.02421 = 0.01770 -0.00174 0.00251 0.00118 AFIX 43 H34 2 0.922228 0.731457 0.583643 11.00000 -1.20000 AFIX 0 C22 1 0.481491 0.636776 0.624465 11.00000 0.01913 0.02188 = 0.01683 0.00145 0.00125 -0.00041 AFIX 43 H22 2 0.539747 0.672534 0.626748 11.00000 -1.20000 AFIX 0 C28 1 0.552205 0.842635 0.823675 11.00000 0.01543 0.02340 = 0.02526 -0.00341 -0.00400 0.00029 AFIX 43 H28 2 0.475362 0.850125 0.799220 11.00000 -1.20000 AFIX 0 C32 1 0.934816 0.648056 0.713150 11.00000 0.02102 0.02288 = 0.02671 0.00362 0.00144 0.00602 AFIX 43 H32 2 0.987454 0.617535 0.735504 11.00000 -1.20000 AFIX 0 C26 1 0.689709 0.868996 0.912579 11.00000 0.02035 0.01869 = 0.01712 0.00169 0.00045 -0.00466 C38 1 0.609966 0.862449 0.677278 11.00000 0.01724 0.01920 = 0.02618 0.00409 -0.00610 -0.00171 AFIX 43 H38 2 0.683713 0.868965 0.704148 11.00000 -1.20000 AFIX 0 C14 1 0.141735 0.533272 0.840524 11.00000 0.02583 0.02626 = 0.02729 0.00710 0.00505 -0.00273 AFIX 43 H14 2 0.101036 0.527092 0.879327 11.00000 -1.20000 AFIX 0 C19 1 0.313650 0.534978 0.616591 11.00000 0.02791 0.01788 = 0.02455 -0.00392 0.00047 -0.00272 AFIX 43 H19 2 0.253391 0.500056 0.614540 11.00000 -1.20000 AFIX 0 C40 1 0.468342 0.900791 0.593910 11.00000 0.01970 0.02071 = 0.02093 0.00429 0.00325 0.00269 C1 1 0.198876 0.760298 0.745901 11.00000 0.02104 0.02175 = 0.02316 -0.00310 -0.00054 -0.00313 C24 1 0.751369 0.785007 0.841518 11.00000 0.01622 0.02788 = 0.02138 -0.00393 -0.00167 0.00447 AFIX 43 H24 2 0.811807 0.752833 0.829461 11.00000 -1.20000 AFIX 0 C33 1 0.973125 0.671047 0.655713 11.00000 0.01687 0.02021 = 0.02598 -0.00188 0.00320 0.00154 C01E 1 0.578131 0.908887 0.632694 11.00000 0.02354 0.01949 = 0.02787 0.00652 -0.00150 -0.00358 AFIX 43 H01E 2 0.631070 0.946345 0.628466 11.00000 -1.20000 AFIX 0 C16 1 0.170295 0.505148 0.732768 11.00000 0.02367 0.01976 = 0.02839 -0.00086 0.00045 -0.00488 AFIX 43 H16 2 0.148613 0.479207 0.697242 11.00000 -1.20000 AFIX 0 C20 1 0.386510 0.550296 0.564766 11.00000 0.03377 0.02273 = 0.01931 -0.00778 0.00225 0.00352 AFIX 43 H20 2 0.377510 0.525829 0.527229 11.00000 -1.20000 AFIX 0 C36 1 1.133966 0.674992 0.577634 11.00000 0.02308 0.04294 = 0.03240 0.00405 0.01238 0.00669 AFIX 137 H36A 2 1.069374 0.666271 0.544211 11.00000 -1.50000 H36B 2 1.216326 0.654448 0.567344 11.00000 -1.50000 H36C 2 1.146488 0.722061 0.581879 11.00000 -1.50000 AFIX 0 C6 1 0.709740 0.552630 0.872491 11.00000 0.02329 0.04000 = 0.02789 0.01488 -0.00348 0.00051 AFIX 43 H6 2 0.740267 0.555507 0.914711 11.00000 -1.20000 AFIX 0 C12 1 0.407395 0.731076 0.889818 11.00000 0.03838 0.02253 = 0.01750 0.00005 0.00319 -0.00258 AFIX 43 H12 2 0.338439 0.754752 0.870187 11.00000 -1.20000 AFIX 0 C15 1 0.111592 0.493887 0.789411 11.00000 0.02414 0.02523 = 0.03528 0.00705 0.00403 -0.00619 AFIX 43 H15 2 0.051083 0.459379 0.793140 11.00000 -1.20000 AFIX 0 C11 1 0.444481 0.746058 0.951486 11.00000 0.04996 0.02785 = 0.01869 -0.00530 0.00432 -0.01146 AFIX 43 H11 2 0.401515 0.779472 0.973498 11.00000 -1.20000 AFIX 0 C25 1 0.777356 0.822233 0.894860 11.00000 0.02118 0.02856 = 0.02207 -0.00260 -0.00489 0.00234 AFIX 43 H25 2 0.855001 0.815461 0.918909 11.00000 -1.20000 AFIX 0 F01N 5 0.079739 0.560749 0.345499 11.00000 0.05736 0.11158 = 0.08413 -0.00644 -0.00752 -0.04620 C9 1 0.601237 0.662072 0.948416 11.00000 0.02962 0.04102 = 0.01799 0.00646 -0.00274 -0.01143 AFIX 43 H9 2 0.667647 0.636836 0.968269 11.00000 -1.20000 AFIX 0 C10 1 0.544216 0.711609 0.979754 11.00000 0.04456 0.03961 = 0.01602 0.00004 -0.00133 -0.02014 AFIX 43 H10 2 0.573270 0.722320 1.021011 11.00000 -1.20000 AFIX 0 C3 1 0.621078 0.547542 0.751335 11.00000 0.02313 0.02564 = 0.02558 0.00132 -0.00161 0.00516 AFIX 43 H3 2 0.591420 0.545726 0.708928 11.00000 -1.20000 AFIX 0 C43 1 0.343581 0.939963 0.506102 11.00000 0.02680 0.03176 = 0.02560 0.01076 -0.00420 0.00444 AFIX 137 H43A 2 0.338342 0.977852 0.478349 11.00000 -1.50000 H43B 2 0.262570 0.935811 0.528538 11.00000 -1.50000 H43C 2 0.357381 0.900637 0.481277 11.00000 -1.50000 AFIX 0 C4 1 0.710665 0.501857 0.772743 11.00000 0.03095 0.02926 = 0.03959 0.00637 0.00413 0.01039 AFIX 43 H4 2 0.740481 0.468975 0.745477 11.00000 -1.20000 AFIX 0 C2 1 0.090023 0.804397 0.736682 11.00000 0.02862 0.03210 = 0.04857 -0.01177 -0.01522 0.00950 AFIX 137 H2A 2 0.094950 0.825150 0.695592 11.00000 -1.50000 H2B 2 0.092922 0.837829 0.769341 11.00000 -1.50000 H2C 2 0.008759 0.779962 0.738896 11.00000 -1.50000 AFIX 0 C29 1 0.816040 0.898784 1.003873 11.00000 0.04315 0.04476 = 0.02902 -0.00975 -0.01517 0.00725 AFIX 137 H29A 2 0.892703 0.897345 0.977949 11.00000 -1.50000 H29B 2 0.809383 0.858002 1.027281 11.00000 -1.50000 H29C 2 0.823800 0.935290 1.033197 11.00000 -1.50000 AFIX 0 C5 1 0.756037 0.504508 0.833753 11.00000 0.02709 0.03834 = 0.04079 0.01735 -0.00133 0.00937 AFIX 43 H5 2 0.818086 0.473845 0.849058 11.00000 -1.20000 AFIX 0 HKLF 4 REM omeph_sqd_sqd_a.res in P2(1)/c REM R1 = 0.0397 for 10035 Fo > 4sig(Fo) and 0.0424 for all 10786 data REM 608 parameters refined using 0 restraints END WGHT 0.0662 9.7201 REM Highest difference peak 4.782, deepest hole -0.621, 1-sigma level 0.109 Q1 1 0.0633 0.7116 0.8784 11.00000 0.05 4.78 Q2 1 0.8111 0.7206 0.6431 11.00000 0.05 0.71 Q3 1 0.1952 0.5100 0.3717 11.00000 0.05 0.63 Q4 1 0.1316 0.5121 0.3542 11.00000 0.05 0.58 Q5 1 0.3758 0.8389 0.5870 11.00000 0.05 0.53 Q6 1 0.5846 0.8872 0.6616 11.00000 0.05 0.52 Q7 1 0.0589 0.6153 0.3802 11.00000 0.05 0.51 Q8 1 0.2990 0.5612 0.6996 11.00000 0.05 0.49 Q9 1 0.4951 0.8026 0.6644 11.00000 0.05 0.48 Q10 1 -0.1201 0.9275 0.4982 11.00000 0.05 0.48 Q11 1 0.3505 0.5467 0.5900 11.00000 0.05 0.47 Q12 1 0.6386 0.8724 0.8997 11.00000 0.05 0.46 Q13 1 0.5657 0.9182 0.6449 11.00000 0.05 0.45 Q14 1 0.2625 0.5778 0.4424 11.00000 0.05 0.45 Q15 1 0.4384 0.7890 0.6326 11.00000 0.05 0.44 Q16 1 0.2838 0.5732 0.4323 11.00000 0.05 0.43 Q17 1 0.4130 0.8819 0.6086 11.00000 0.05 0.43 Q18 1 0.5168 0.9081 0.6173 11.00000 0.05 0.43 Q19 1 0.4126 0.8270 0.6287 11.00000 0.05 0.41 Q20 1 0.4474 0.8748 0.5908 11.00000 0.05 0.41 ; _shelx_res_checksum 47759 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.43636(2) 0.66309(2) 0.76399(2) 0.01337(10) Uani 1 1 d . . . . . P002 P 0.58867(5) 0.74345(3) 0.73913(2) 0.01423(14) Uani 1 1 d . . . . . P003 P -0.04217(6) 0.88555(3) 0.53903(3) 0.02587(16) Uani 1 1 d . . . . . P004 P 0.18224(7) 0.58690(4) 0.39495(4) 0.03416(19) Uani 1 1 d . . . . . O005 O 0.70284(17) 0.90710(8) 0.96485(8) 0.0226(3) Uani 1 1 d . . . . . F006 F 0.03845(17) 0.94735(9) 0.56215(10) 0.0403(4) Uani 1 1 d . . . . . F007 F 0.25576(18) 0.62168(11) 0.33919(9) 0.0466(5) Uani 1 1 d . . . . . O008 O 0.44910(17) 0.94810(9) 0.55001(9) 0.0268(4) Uani 1 1 d . . . . . N4 N 0.41182(17) 0.62256(9) 0.67549(8) 0.0157(4) Uani 1 1 d . . . . . O00A O 1.08952(18) 0.64887(10) 0.63555(9) 0.0307(4) Uani 1 1 d . . . . . F00B F 0.0794(2) 0.83935(9) 0.55357(14) 0.0547(7) Uani 1 1 d . . . . . F00C F -0.16649(18) 0.93065(9) 0.52627(10) 0.0473(5) Uani 1 1 d . . . . . N1 N 0.28595(18) 0.72707(9) 0.75182(9) 0.0175(4) Uani 1 1 d . . . . . N5 N 0.29350(17) 0.59235(9) 0.77896(9) 0.0165(4) Uani 1 1 d . . . . . F00F F -0.0890(2) 0.87392(11) 0.60850(9) 0.0513(5) Uani 1 1 d . . . . . N3 N 0.46630(19) 0.68429(10) 0.85761(9) 0.0189(4) Uani 1 1 d . . . . . F00H F -0.1232(2) 0.82315(9) 0.51612(10) 0.0467(5) Uani 1 1 d . . . . . N2 N 0.57440(18) 0.59462(10) 0.78870(9) 0.0185(4) Uani 1 1 d . . . . . F00J F 0.0032(3) 0.89651(11) 0.46971(10) 0.0688(7) Uani 1 1 d . . . . . F00K F 0.2866(2) 0.61747(14) 0.44329(11) 0.0637(6) Uani 1 1 d . . . . . F00L F 0.1126(3) 0.55240(12) 0.45123(13) 0.0701(8) Uani 1 1 d . . . . . F00M F 0.0952(3) 0.65015(13) 0.40265(16) 0.0754(8) Uani 1 1 d . . . . . C35 C 0.7810(2) 0.73754(11) 0.64861(11) 0.0188(4) Uani 1 1 d . . . . . H35 H 0.729060 0.768285 0.626187 0.023 Uiso 1 1 calc R . . . . F00O F 0.2740(3) 0.52542(12) 0.38713(12) 0.0683(7) Uani 1 1 d . . . . . C37 C 0.5353(2) 0.80579(11) 0.68360(10) 0.0167(4) Uani 1 1 d . . . . . C23 C 0.6377(2) 0.79430(11) 0.80550(10) 0.0169(4) Uani 1 1 d . . . . . C8 C 0.5612(2) 0.64873(13) 0.88690(11) 0.0215(5) Uani 1 1 d . . . . . C41 C 0.3910(2) 0.84632(12) 0.60059(11) 0.0189(4) Uani 1 1 d . . . . . H41 H 0.314639 0.841185 0.575191 0.023 Uiso 1 1 calc R . . . . C30 C 0.7409(2) 0.71494(11) 0.70641(10) 0.0165(4) Uani 1 1 d . . . . . C27 C 0.5764(2) 0.88013(12) 0.87662(11) 0.0211(5) Uani 1 1 d . . . . . H27 H 0.516976 0.912912 0.888309 0.025 Uiso 1 1 calc R . . . . C18 C 0.3294(2) 0.57080(10) 0.67104(10) 0.0161(4) Uani 1 1 d . . . . . C7 C 0.6180(2) 0.59686(12) 0.84912(11) 0.0220(5) Uani 1 1 d . . . . . C17 C 0.2611(2) 0.55482(11) 0.72872(10) 0.0172(4) Uani 1 1 d . . . . . C00Y C 0.4255(2) 0.79913(11) 0.64465(10) 0.0171(4) Uani 1 1 d . . . . . H00Y H 0.372896 0.761464 0.648267 0.020 Uiso 1 1 calc R . . . . C31 C 0.8203(2) 0.66937(11) 0.73805(12) 0.0209(5) Uani 1 1 d . . . . . H31 H 0.794698 0.652907 0.777302 0.025 Uiso 1 1 calc R . . . . C13 C 0.2331(2) 0.58191(12) 0.83312(11) 0.0217(5) Uani 1 1 d . . . . . H13 H 0.254223 0.609144 0.867812 0.026 Uiso 1 1 calc R . . . . C21 C 0.4720(2) 0.60179(12) 0.56923(11) 0.0220(5) Uani 1 1 d . . . . . H21 H 0.523634 0.613109 0.534853 0.026 Uiso 1 1 calc R . . . . C34 C 0.8964(2) 0.71573(12) 0.62313(11) 0.0197(4) Uani 1 1 d . . . . . H34 H 0.922228 0.731457 0.583643 0.024 Uiso 1 1 calc R . . . . C22 C 0.4815(2) 0.63678(11) 0.62447(10) 0.0193(4) Uani 1 1 d . . . . . H22 H 0.539747 0.672534 0.626748 0.023 Uiso 1 1 calc R . . . . C28 C 0.5522(2) 0.84264(11) 0.82368(12) 0.0215(5) Uani 1 1 d . . . . . H28 H 0.475362 0.850125 0.799220 0.026 Uiso 1 1 calc R . . . . C32 C 0.9348(2) 0.64806(13) 0.71315(12) 0.0235(5) Uani 1 1 d . . . . . H32 H 0.987454 0.617535 0.735504 0.028 Uiso 1 1 calc R . . . . C26 C 0.6897(2) 0.86900(11) 0.91258(10) 0.0187(4) Uani 1 1 d . . . . . C38 C 0.6100(2) 0.86245(12) 0.67728(11) 0.0210(5) Uani 1 1 d . . . . . H38 H 0.683713 0.868965 0.704148 0.025 Uiso 1 1 calc R . . . . C14 C 0.1417(2) 0.53327(13) 0.84052(12) 0.0264(5) Uani 1 1 d . . . . . H14 H 0.101036 0.527092 0.879327 0.032 Uiso 1 1 calc R . . . . C19 C 0.3137(2) 0.53498(12) 0.61659(12) 0.0235(5) Uani 1 1 d . . . . . H19 H 0.253391 0.500056 0.614540 0.028 Uiso 1 1 calc R . . . . C40 C 0.4683(2) 0.90079(12) 0.59391(11) 0.0204(4) Uani 1 1 d . . . . . C1 C 0.1989(2) 0.76030(12) 0.74590(11) 0.0220(5) Uani 1 1 d . . . . . C24 C 0.7514(2) 0.78501(13) 0.84152(11) 0.0219(5) Uani 1 1 d . . . . . H24 H 0.811807 0.752833 0.829461 0.026 Uiso 1 1 calc R . . . . C33 C 0.9731(2) 0.67105(12) 0.65571(12) 0.0210(5) Uani 1 1 d . . . . . C01E C 0.5781(2) 0.90889(12) 0.63269(12) 0.0237(5) Uani 1 1 d . . . . . H01E H 0.631070 0.946345 0.628466 0.028 Uiso 1 1 calc R . . . . C16 C 0.1703(2) 0.50515(12) 0.73277(12) 0.0239(5) Uani 1 1 d . . . . . H16 H 0.148613 0.479207 0.697242 0.029 Uiso 1 1 calc R . . . . C20 C 0.3865(3) 0.55030(12) 0.56477(12) 0.0252(5) Uani 1 1 d . . . . . H20 H 0.377510 0.525829 0.527229 0.030 Uiso 1 1 calc R . . . . C36 C 1.1340(3) 0.67499(16) 0.57763(14) 0.0326(6) Uani 1 1 d . . . . . H36A H 1.069374 0.666271 0.544211 0.049 Uiso 1 1 calc GR . . . . H36B H 1.216326 0.654448 0.567344 0.049 Uiso 1 1 calc GR . . . . H36C H 1.146488 0.722061 0.581879 0.049 Uiso 1 1 calc GR . . . . C6 C 0.7097(3) 0.55263(14) 0.87249(13) 0.0305(6) Uani 1 1 d . . . . . H6 H 0.740267 0.555507 0.914711 0.037 Uiso 1 1 calc R . . . . C12 C 0.4074(3) 0.73108(12) 0.88982(11) 0.0261(5) Uani 1 1 d . . . . . H12 H 0.338439 0.754752 0.870187 0.031 Uiso 1 1 calc R . . . . C15 C 0.1116(2) 0.49389(13) 0.78941(13) 0.0282(5) Uani 1 1 d . . . . . H15 H 0.051083 0.459379 0.793140 0.034 Uiso 1 1 calc R . . . . C11 C 0.4445(3) 0.74606(14) 0.95149(12) 0.0321(6) Uani 1 1 d . . . . . H11 H 0.401515 0.779472 0.973498 0.039 Uiso 1 1 calc R . . . . C25 C 0.7774(2) 0.82223(13) 0.89486(12) 0.0240(5) Uani 1 1 d . . . . . H25 H 0.855001 0.815461 0.918909 0.029 Uiso 1 1 calc R . . . . F01N F 0.0797(3) 0.56075(16) 0.34550(14) 0.0845(9) Uani 1 1 d . . . . . C9 C 0.6012(3) 0.66207(13) 0.94842(13) 0.0296(6) Uani 1 1 d . . . . . H9 H 0.667647 0.636836 0.968269 0.036 Uiso 1 1 calc R . . . . C10 C 0.5442(3) 0.71161(15) 0.97975(12) 0.0334(6) Uani 1 1 d . . . . . H10 H 0.573270 0.722320 1.021011 0.040 Uiso 1 1 calc R . . . . C3 C 0.6211(2) 0.54754(12) 0.75134(12) 0.0248(5) Uani 1 1 d . . . . . H3 H 0.591420 0.545726 0.708928 0.030 Uiso 1 1 calc R . . . . C43 C 0.3436(3) 0.93996(14) 0.50610(12) 0.0281(5) Uani 1 1 d . . . . . H43A H 0.338342 0.977852 0.478349 0.042 Uiso 1 1 calc GR . . . . H43B H 0.262570 0.935811 0.528538 0.042 Uiso 1 1 calc GR . . . . H43C H 0.357381 0.900637 0.481277 0.042 Uiso 1 1 calc GR . . . . C4 C 0.7107(3) 0.50186(14) 0.77274(15) 0.0332(6) Uani 1 1 d . . . . . H4 H 0.740481 0.468975 0.745477 0.040 Uiso 1 1 calc R . . . . C2 C 0.0900(3) 0.80440(15) 0.73668(15) 0.0367(7) Uani 1 1 d . . . . . H2A H 0.094950 0.825150 0.695592 0.055 Uiso 1 1 calc GR . . . . H2B H 0.092922 0.837829 0.769341 0.055 Uiso 1 1 calc GR . . . . H2C H 0.008759 0.779962 0.738896 0.055 Uiso 1 1 calc GR . . . . C29 C 0.8160(3) 0.89878(17) 1.00387(14) 0.0393(7) Uani 1 1 d . . . . . H29A H 0.892703 0.897345 0.977949 0.059 Uiso 1 1 calc GR . . . . H29B H 0.809383 0.858002 1.027281 0.059 Uiso 1 1 calc GR . . . . H29C H 0.823800 0.935290 1.033197 0.059 Uiso 1 1 calc GR . . . . C5 C 0.7560(3) 0.50451(15) 0.83375(15) 0.0355(6) Uani 1 1 d . . . . . H5 H 0.818086 0.473845 0.849058 0.043 Uiso 1 1 calc R . . . . 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 0.01342(15) 0.01479(15) 0.01182(14) 0.00092(5) -0.00103(9) -0.00097(5) P002 0.0122(2) 0.0154(3) 0.0150(3) 0.00102(19) -0.00161(19) -0.00050(19) P003 0.0230(3) 0.0235(3) 0.0307(4) 0.0019(2) -0.0063(3) -0.0006(2) P004 0.0290(4) 0.0370(4) 0.0367(4) 0.0071(3) 0.0066(3) 0.0010(3) O005 0.0270(9) 0.0233(9) 0.0173(8) -0.0031(6) -0.0018(6) 0.0001(7) F006 0.0287(8) 0.0314(9) 0.0605(12) -0.0087(8) -0.0037(8) -0.0057(7) F007 0.0353(10) 0.0642(14) 0.0402(10) 0.0203(9) -0.0003(8) -0.0056(9) O008 0.0256(9) 0.0257(9) 0.0290(10) 0.0126(7) -0.0015(7) 0.0009(7) N4 0.0143(8) 0.0184(9) 0.0145(8) 0.0014(7) -0.0002(6) 0.0002(7) O00A 0.0252(9) 0.0355(10) 0.0318(10) 0.0050(8) 0.0084(8) 0.0133(8) F00B 0.0263(10) 0.0351(11) 0.102(2) -0.0028(10) -0.0095(11) 0.0089(7) F00C 0.0337(9) 0.0369(10) 0.0700(14) 0.0016(9) -0.0203(9) 0.0077(7) N1 0.0179(9) 0.0174(9) 0.0171(9) 0.0007(7) 0.0005(7) -0.0006(7) N5 0.0139(8) 0.0172(9) 0.0183(9) 0.0014(7) -0.0016(7) -0.0006(7) F00F 0.0610(13) 0.0538(12) 0.0393(11) 0.0065(9) 0.0078(9) -0.0057(10) N3 0.0232(9) 0.0208(10) 0.0126(8) 0.0009(7) -0.0005(7) -0.0065(8) F00H 0.0494(11) 0.0273(9) 0.0617(13) 0.0049(9) -0.0284(10) -0.0090(8) N2 0.0153(8) 0.0179(9) 0.0221(9) 0.0045(7) -0.0020(7) -0.0013(7) F00J 0.120(2) 0.0436(12) 0.0442(12) -0.0020(10) 0.0299(13) -0.0046(13) F00K 0.0597(14) 0.0873(19) 0.0435(12) 0.0024(12) -0.0076(10) -0.0104(13) F00L 0.0766(17) 0.0632(15) 0.0728(17) 0.0216(12) 0.0425(14) 0.0026(12) F00M 0.0588(16) 0.0639(15) 0.105(2) 0.0166(15) 0.0223(15) 0.0249(13) C35 0.0167(10) 0.0181(10) 0.0216(11) -0.0003(8) -0.0006(8) 0.0038(8) F00O 0.0804(17) 0.0458(13) 0.0808(18) 0.0145(12) 0.0355(14) 0.0239(11) C37 0.0146(9) 0.0167(10) 0.0189(10) 0.0032(8) -0.0007(8) 0.0010(8) C23 0.0139(9) 0.0187(10) 0.0180(10) 0.0002(8) -0.0003(8) -0.0020(8) C8 0.0195(11) 0.0289(12) 0.0159(11) 0.0057(9) -0.0024(8) -0.0086(9) C41 0.0158(10) 0.0233(11) 0.0176(11) 0.0025(8) -0.0008(8) 0.0005(8) C30 0.0123(9) 0.0193(10) 0.0178(10) -0.0012(8) -0.0003(7) -0.0017(7) C27 0.0181(10) 0.0198(11) 0.0254(11) -0.0040(9) 0.0000(8) 0.0019(8) C18 0.0162(9) 0.0150(10) 0.0171(10) 0.0005(8) -0.0009(8) 0.0008(7) C7 0.0179(10) 0.0275(12) 0.0206(11) 0.0100(9) -0.0013(8) -0.0052(9) C17 0.0175(10) 0.0158(10) 0.0182(10) 0.0009(8) -0.0008(8) 0.0001(8) C00Y 0.0149(10) 0.0197(10) 0.0166(10) 0.0001(8) 0.0013(8) -0.0009(8) C31 0.0206(12) 0.0193(11) 0.0231(12) 0.0037(8) 0.0030(9) 0.0001(8) C13 0.0230(11) 0.0239(12) 0.0181(10) 0.0024(8) 0.0007(8) -0.0015(9) C21 0.0225(11) 0.0256(12) 0.0181(11) 0.0007(9) 0.0028(8) 0.0042(9) C34 0.0174(10) 0.0242(11) 0.0177(10) -0.0017(8) 0.0025(8) 0.0012(8) C22 0.0191(10) 0.0219(11) 0.0168(10) 0.0015(8) 0.0013(8) -0.0004(8) C28 0.0154(11) 0.0234(12) 0.0253(12) -0.0034(9) -0.0040(9) 0.0003(8) C32 0.0210(11) 0.0229(11) 0.0267(12) 0.0036(10) 0.0014(9) 0.0060(9) C26 0.0203(10) 0.0187(10) 0.0171(10) 0.0017(8) 0.0004(8) -0.0047(8) C38 0.0172(10) 0.0192(11) 0.0262(12) 0.0041(9) -0.0061(8) -0.0017(8) C14 0.0258(12) 0.0263(12) 0.0273(12) 0.0071(10) 0.0051(9) -0.0027(10) C19 0.0279(12) 0.0179(11) 0.0245(12) -0.0039(9) 0.0005(9) -0.0027(9) C40 0.0197(10) 0.0207(11) 0.0209(11) 0.0043(9) 0.0032(8) 0.0027(8) C1 0.0210(11) 0.0218(11) 0.0232(11) -0.0031(9) -0.0005(9) -0.0031(9) C24 0.0162(10) 0.0279(12) 0.0214(11) -0.0039(9) -0.0017(8) 0.0045(8) C33 0.0169(11) 0.0202(11) 0.0260(12) -0.0019(9) 0.0032(9) 0.0015(8) C01E 0.0235(11) 0.0195(11) 0.0279(12) 0.0065(9) -0.0015(9) -0.0036(9) C16 0.0237(11) 0.0198(11) 0.0284(12) -0.0009(9) 0.0004(9) -0.0049(9) C20 0.0338(13) 0.0227(12) 0.0193(11) -0.0078(9) 0.0023(9) 0.0035(9) C36 0.0231(13) 0.0429(15) 0.0324(14) 0.0041(12) 0.0124(11) 0.0067(11) C6 0.0233(12) 0.0400(15) 0.0279(13) 0.0149(11) -0.0035(10) 0.0005(10) C12 0.0384(14) 0.0225(12) 0.0175(11) 0.0000(9) 0.0032(10) -0.0026(10) C15 0.0241(12) 0.0252(12) 0.0353(14) 0.0070(10) 0.0040(10) -0.0062(10) C11 0.0500(17) 0.0279(13) 0.0187(12) -0.0053(10) 0.0043(11) -0.0115(11) C25 0.0212(12) 0.0286(12) 0.0221(12) -0.0026(10) -0.0049(9) 0.0023(9) F01N 0.0574(15) 0.112(2) 0.084(2) -0.0064(17) -0.0075(13) -0.0462(16) C9 0.0296(14) 0.0410(16) 0.0180(12) 0.0065(9) -0.0027(10) -0.0114(10) C10 0.0446(16) 0.0396(15) 0.0160(11) 0.0000(10) -0.0013(10) -0.0201(12) C3 0.0231(11) 0.0256(13) 0.0256(12) 0.0013(9) -0.0016(9) 0.0052(9) C43 0.0268(12) 0.0318(13) 0.0256(12) 0.0108(10) -0.0042(10) 0.0044(10) C4 0.0310(14) 0.0293(14) 0.0396(16) 0.0064(11) 0.0041(11) 0.0104(11) C2 0.0286(13) 0.0321(15) 0.0486(18) -0.0118(12) -0.0152(12) 0.0095(12) C29 0.0431(16) 0.0448(17) 0.0290(14) -0.0098(12) -0.0152(12) 0.0073(13) C5 0.0271(13) 0.0383(16) 0.0408(16) 0.0173(13) -0.0013(11) 0.0094(11) 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' O O 0.0106 0.0060 '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' 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 N4 Ru01 P002 98.04(5) . . ? N4 Ru01 N5 78.12(7) . . ? N1 Ru01 P002 91.70(5) . . ? N1 Ru01 N4 94.00(7) . . ? N1 Ru01 N5 86.04(7) . . ? N1 Ru01 N3 94.56(8) . . ? N1 Ru01 N2 171.23(8) . . ? N5 Ru01 P002 175.37(5) . . ? N3 Ru01 P002 89.38(6) . . ? N3 Ru01 N4 168.49(8) . . ? N3 Ru01 N5 94.82(7) . . ? N2 Ru01 P002 94.36(6) . . ? N2 Ru01 N4 91.43(8) . . ? N2 Ru01 N5 88.35(7) . . ? N2 Ru01 N3 79.18(8) . . ? C37 P002 Ru01 116.75(7) . . ? C37 P002 C23 100.17(10) . . ? C37 P002 C30 102.81(10) . . ? C23 P002 Ru01 113.50(7) . . ? C23 P002 C30 105.01(10) . . ? C30 P002 Ru01 116.58(8) . . ? F006 P003 F00B 90.77(10) . . ? F006 P003 F00C 90.00(10) . . ? F006 P003 F00F 89.97(12) . . ? F006 P003 F00H 179.68(12) . . ? F00B P003 F00C 178.08(14) . . ? F00B P003 F00H 89.06(11) . . ? F00C P003 F00H 90.16(10) . . ? F00F P003 F00B 89.24(13) . . ? F00F P003 F00C 89.01(12) . . ? F00F P003 F00H 89.75(12) . . ? F00J P003 F006 90.66(13) . . ? F00J P003 F00B 90.86(15) . . ? F00J P003 F00C 90.88(13) . . ? F00J P003 F00F 179.35(14) . . ? F00J P003 F00H 89.61(13) . . ? F00K P004 F007 88.96(12) . . ? F00L P004 F007 178.58(14) . . ? F00L P004 F00K 89.77(15) . . ? F00L P004 F00M 90.97(15) . . ? F00L P004 F00O 90.52(13) . . ? F00M P004 F007 89.65(14) . . ? F00M P004 F00K 89.07(17) . . ? F00O P004 F007 88.84(13) . . ? F00O P004 F00K 89.33(16) . . ? F00O P004 F00M 177.81(16) . . ? F01N P004 F007 88.58(13) . . ? F01N P004 F00K 176.72(17) . . ? F01N P004 F00L 92.71(16) . . ? F01N P004 F00M 88.74(19) . . ? F01N P004 F00O 92.80(18) . . ? C26 O005 C29 118.0(2) . . ? C40 O008 C43 117.6(2) . . ? C18 N4 Ru01 115.83(14) . . ? C22 N4 Ru01 126.43(15) . . ? C22 N4 C18 117.13(19) . . ? C33 O00A C36 116.9(2) . . ? C1 N1 Ru01 176.8(2) . . ? C17 N5 Ru01 115.48(15) . . ? C13 N5 Ru01 125.77(16) . . ? C13 N5 C17 118.7(2) . . ? C8 N3 Ru01 114.78(16) . . ? C12 N3 Ru01 126.41(17) . . ? C12 N3 C8 118.7(2) . . ? C7 N2 Ru01 115.38(16) . . ? C3 N2 Ru01 126.32(16) . . ? C3 N2 C7 118.3(2) . . ? C30 C35 H35 119.4 . . ? C30 C35 C34 121.2(2) . . ? C34 C35 H35 119.4 . . ? C00Y C37 P002 123.09(17) . . ? C00Y C37 C38 117.5(2) . . ? C38 C37 P002 119.31(17) . . ? C28 C23 P002 117.57(17) . . ? C28 C23 C24 118.2(2) . . ? C24 C23 P002 124.12(18) . . ? N3 C8 C7 115.4(2) . . ? N3 C8 C9 121.2(3) . . ? C9 C8 C7 123.4(2) . . ? C00Y C41 H41 120.1 . . ? C40 C41 H41 120.1 . . ? C40 C41 C00Y 119.8(2) . . ? C35 C30 P002 120.78(17) . . ? C35 C30 C31 117.7(2) . . ? C31 C30 P002 121.51(18) . . ? C28 C27 H27 120.5 . . ? C28 C27 C26 119.1(2) . . ? C26 C27 H27 120.5 . . ? N4 C18 C17 115.30(19) . . ? N4 C18 C19 122.1(2) . . ? C19 C18 C17 122.6(2) . . ? N2 C7 C8 115.0(2) . . ? N2 C7 C6 121.5(3) . . ? C6 C7 C8 123.6(2) . . ? N5 C17 C18 115.04(19) . . ? N5 C17 C16 121.3(2) . . ? C16 C17 C18 123.7(2) . . ? C37 C00Y H00Y 119.2 . . ? C41 C00Y C37 121.6(2) . . ? C41 C00Y H00Y 119.2 . . ? C30 C31 H31 119.4 . . ? C32 C31 C30 121.2(2) . . ? C32 C31 H31 119.4 . . ? N5 C13 H13 118.5 . . ? N5 C13 C14 123.1(2) . . ? C14 C13 H13 118.5 . . ? C22 C21 H21 120.4 . . ? C20 C21 H21 120.4 . . ? C20 C21 C22 119.1(2) . . ? C35 C34 H34 120.1 . . ? C33 C34 C35 119.8(2) . . ? C33 C34 H34 120.1 . . ? N4 C22 C21 123.3(2) . . ? N4 C22 H22 118.3 . . ? C21 C22 H22 118.3 . . ? C23 C28 H28 119.2 . . ? C27 C28 C23 121.6(2) . . ? C27 C28 H28 119.2 . . ? C31 C32 H32 119.9 . . ? C31 C32 C33 120.2(2) . . ? C33 C32 H32 119.9 . . ? O005 C26 C27 114.6(2) . . ? O005 C26 C25 124.9(2) . . ? C25 C26 C27 120.4(2) . . ? C37 C38 H38 119.4 . . ? C01E C38 C37 121.3(2) . . ? C01E C38 H38 119.4 . . ? C13 C14 H14 121.1 . . ? C13 C14 C15 117.9(2) . . ? C15 C14 H14 121.1 . . ? C18 C19 H19 120.1 . . ? C18 C19 C20 119.8(2) . . ? C20 C19 H19 120.1 . . ? O008 C40 C41 125.1(2) . . ? O008 C40 C01E 115.1(2) . . ? C41 C40 C01E 119.7(2) . . ? N1 C1 C2 177.8(3) . . ? C23 C24 H24 119.5 . . ? C25 C24 C23 121.0(2) . . ? C25 C24 H24 119.5 . . ? O00A C33 C34 123.8(2) . . ? O00A C33 C32 116.3(2) . . ? C32 C33 C34 119.9(2) . . ? C38 C01E C40 120.1(2) . . ? C38 C01E H01E 120.0 . . ? C40 C01E H01E 120.0 . . ? C17 C16 H16 120.4 . . ? C15 C16 C17 119.2(2) . . ? C15 C16 H16 120.4 . . ? C21 C20 C19 118.5(2) . . ? C21 C20 H20 120.8 . . ? C19 C20 H20 120.8 . . ? O00A C36 H36A 109.5 . . ? O00A C36 H36B 109.5 . . ? O00A C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C7 C6 H6 120.2 . . ? C5 C6 C7 119.6(3) . . ? C5 C6 H6 120.2 . . ? N3 C12 H12 119.1 . . ? N3 C12 C11 121.9(3) . . ? C11 C12 H12 119.1 . . ? C14 C15 C16 119.8(2) . . ? C14 C15 H15 120.1 . . ? C16 C15 H15 120.1 . . ? C12 C11 H11 120.6 . . ? C10 C11 C12 118.9(3) . . ? C10 C11 H11 120.6 . . ? C26 C25 C24 119.7(2) . . ? C26 C25 H25 120.2 . . ? C24 C25 H25 120.2 . . ? C8 C9 H9 120.3 . . ? C10 C9 C8 119.4(3) . . ? C10 C9 H9 120.3 . . ? C11 C10 H10 120.1 . . ? C9 C10 C11 119.8(2) . . ? C9 C10 H10 120.1 . . ? N2 C3 H3 118.8 . . ? N2 C3 C4 122.3(2) . . ? C4 C3 H3 118.8 . . ? O008 C43 H43A 109.5 . . ? O008 C43 H43B 109.5 . . ? O008 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C3 C4 H4 120.3 . . ? C5 C4 C3 119.5(3) . . ? C5 C4 H4 120.3 . . ? 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 . . ? O005 C29 H29A 109.5 . . ? O005 C29 H29B 109.5 . . ? O005 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C6 C5 H5 120.6 . . ? C4 C5 C6 118.9(2) . . ? C4 C5 H5 120.6 . . ? 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 Ru01 P002 2.3520(6) . ? Ru01 N4 2.0778(18) . ? Ru01 N1 2.0454(19) . ? Ru01 N5 2.1022(19) . ? Ru01 N3 2.0646(19) . ? Ru01 N2 2.0608(19) . ? P002 C37 1.822(2) . ? P002 C23 1.823(2) . ? P002 C30 1.835(2) . ? P003 F006 1.5897(18) . ? P003 F00B 1.597(2) . ? P003 F00C 1.6000(18) . ? P003 F00F 1.595(2) . ? P003 F00H 1.6005(19) . ? P003 F00J 1.585(2) . ? P004 F007 1.601(2) . ? P004 F00K 1.600(2) . ? P004 F00L 1.588(2) . ? P004 F00M 1.592(3) . ? P004 F00O 1.591(2) . ? P004 F01N 1.569(3) . ? O005 C26 1.369(3) . ? O005 C29 1.426(3) . ? O008 C40 1.363(3) . ? O008 C43 1.427(3) . ? N4 C18 1.364(3) . ? N4 C22 1.357(3) . ? O00A C33 1.367(3) . ? O00A C36 1.438(3) . ? N1 C1 1.133(3) . ? N5 C17 1.357(3) . ? N5 C13 1.349(3) . ? N3 C8 1.361(3) . ? N3 C12 1.339(3) . ? N2 C7 1.357(3) . ? N2 C3 1.353(3) . ? C35 H35 0.9500 . ? C35 C30 1.395(3) . ? C35 C34 1.398(3) . ? C37 C00Y 1.394(3) . ? C37 C38 1.405(3) . ? C23 C28 1.392(3) . ? C23 C24 1.398(3) . ? C8 C7 1.470(4) . ? C8 C9 1.395(4) . ? C41 H41 0.9500 . ? C41 C00Y 1.392(3) . ? C41 C40 1.385(3) . ? C30 C31 1.405(3) . ? C27 H27 0.9500 . ? C27 C28 1.387(3) . ? C27 C26 1.400(3) . ? C18 C17 1.476(3) . ? C18 C19 1.384(3) . ? C7 C6 1.395(3) . ? C17 C16 1.390(3) . ? C00Y H00Y 0.9500 . ? C31 H31 0.9500 . ? C31 C32 1.382(3) . ? C13 H13 0.9500 . ? C13 C14 1.387(3) . ? C21 H21 0.9500 . ? C21 C22 1.385(3) . ? C21 C20 1.379(4) . ? C34 H34 0.9500 . ? C34 C33 1.387(3) . ? C22 H22 0.9500 . ? C28 H28 0.9500 . ? C32 H32 0.9500 . ? C32 C33 1.385(4) . ? C26 C25 1.381(3) . ? C38 H38 0.9500 . ? C38 C01E 1.382(3) . ? C14 H14 0.9500 . ? C14 C15 1.389(4) . ? C19 H19 0.9500 . ? C19 C20 1.394(4) . ? C40 C01E 1.395(3) . ? C1 C2 1.453(4) . ? C24 H24 0.9500 . ? C24 C25 1.394(3) . ? C01E H01E 0.9500 . ? C16 H16 0.9500 . ? C16 C15 1.390(4) . ? C20 H20 0.9500 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C6 H6 0.9500 . ? C6 C5 1.385(4) . ? C12 H12 0.9500 . ? C12 C11 1.398(3) . ? C15 H15 0.9500 . ? C11 H11 0.9500 . ? C11 C10 1.375(4) . ? C25 H25 0.9500 . ? C9 H9 0.9500 . ? C9 C10 1.362(4) . ? C10 H10 0.9500 . ? C3 H3 0.9500 . ? C3 C4 1.386(4) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C4 H4 0.9500 . ? C4 C5 1.375(4) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C5 H5 0.9500 . ?