#------------------------------------------------------------------------------ #$Date: 2021-08-18 01:14:10 +0300 (Wed, 18 Aug 2021) $ #$Revision: 268103 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564365.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_1564365 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 'C40 H31 F3 N5 P Ru, 2(F6 P), C2 H3 N' _chemical_formula_sum 'C40 H31 F15 N5 P3 Ru' _chemical_formula_weight 1060.68 _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 100.5230(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.8997(3) _cell_length_b 20.6970(6) _cell_length_c 19.6616(5) _cell_measurement_temperature 150(2) _cell_volume 4360.9(2) _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 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0313 _diffrn_reflns_av_unetI/netI 0.0145 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 115617 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.884 _diffrn_reflns_theta_min 2.736 _exptl_absorpt_coefficient_mu 0.571 _exptl_crystal_density_diffrn 1.616 _exptl_crystal_F_000 2120 _refine_diff_density_max 0.671 _refine_diff_density_min -0.934 _refine_diff_density_rms 0.080 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 606 _refine_ls_number_reflns 10387 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0343 _refine_ls_R_factor_gt 0.0293 _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 0.1119 _refine_ls_wR_factor_ref 0.1194 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9388 _reflns_number_total 10387 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc03213e2.cif _cod_data_source_block ru(bpy)2p(fph)3acn _cod_database_code 1564365 _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: C12(H12), C22(H22), C40(H40), C24(H24), C28(H28), C16(H16), C11(H11), C14(H14), C27(H27), C13(H13), C36(H36), C30(H30), C10(H10), C34(H34), C9(H9), C21(H21), C15(H15), C31(H31), C6(H6), C3(H3), C25(H25), C19(H19), C37(H37), C20(H20), C39(H39), C33(H33), C4(H4), C5(H5) 2.b Idealised Me refined as rotating group: C2(H2A,H2B,H2C), C01V(H01A,H01B,H01C) ; _shelx_res_file ; TITL ru(bpy)2p(fph)3acn_a.res in P2(1)/c ru(bpy)2p(fph)3acn.res created by SHELXL-2016/6 at 10:35:19 on 25-Apr-2018 REM Old TITL Turro 2144 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.102, Rweak 0.004, Alpha 0.049, Orientation as input REM Formula found by SHELXT: C41 N8 F14 P3 Ru CELL 0.71073 10.8997 20.697 19.6616 90 100.523 90 ZERR 4 0.0003 0.0006 0.0005 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N F P Ru UNIT 160 124 20 60 12 4 L.S. 4 0 45 PLAN 20 TEMP -123 BOND $H list 4 fmap 2 53 ACTA REM REM REM WGHT 0.100000 FVAR 0.16148 RU01 6 0.164367 0.215868 0.689053 11.00000 0.01374 0.01522 = 0.01483 0.00046 0.00415 -0.00053 P1 5 0.280709 0.196316 0.602219 11.00000 0.01200 0.01603 = 0.01450 0.00050 0.00299 -0.00119 P2 5 0.322707 -0.078781 0.552358 11.00000 0.01651 0.02240 = 0.02625 0.00167 0.00375 0.00010 P3 5 0.193380 0.578918 0.508408 11.00000 0.02341 0.02502 = 0.02884 -0.00272 0.00828 -0.00010 F2 4 0.337514 0.425837 0.428639 11.00000 0.05496 0.02557 = 0.03643 0.01389 0.01903 0.00034 F006 4 0.215871 -0.093687 0.487247 11.00000 0.03209 0.04426 = 0.03940 -0.01291 -0.00807 0.01024 F007 4 0.407753 -0.135217 0.530006 11.00000 0.02352 0.03532 = 0.05438 -0.01115 0.00701 0.00516 F3 4 0.782632 0.089789 0.717093 11.00000 0.02303 0.04646 = 0.06411 0.00240 -0.01596 0.01184 F009 4 0.237923 -0.023027 0.576615 11.00000 0.03144 0.03473 = 0.04403 -0.00992 0.00439 0.00860 F00A 4 0.429423 -0.064250 0.619000 11.00000 0.03616 0.03297 = 0.04336 -0.00243 -0.01534 0.00073 N2 3 0.202175 0.313142 0.686583 11.00000 0.01864 0.01752 = 0.01875 0.00032 0.00649 0.00101 N4 3 0.129679 0.120648 0.716429 11.00000 0.01548 0.01709 = 0.01774 0.00135 0.00327 -0.00294 F00D 4 0.261779 -0.130425 0.596641 11.00000 0.04373 0.03969 = 0.05599 0.01192 0.02084 -0.01023 N1 3 -0.003088 0.221722 0.623258 11.00000 0.01516 0.02120 = 0.02016 0.00261 0.00447 0.00157 F00F 4 0.262084 0.638783 0.550909 11.00000 0.03962 0.04538 = 0.06254 -0.02084 -0.00032 -0.00897 N3 3 0.322839 0.221074 0.762962 11.00000 0.01985 0.02104 = 0.01435 -0.00079 0.00473 -0.00244 F00H 4 0.383625 -0.027407 0.509321 11.00000 0.04931 0.04235 = 0.05438 0.01611 0.02237 -0.00647 F1 4 0.094572 0.031343 0.358933 11.00000 0.04763 0.07991 = 0.03911 -0.03830 0.00076 -0.01506 F00J 4 0.073608 0.623561 0.490473 11.00000 0.04052 0.08288 = 0.06680 -0.01762 -0.01411 0.03023 N5 3 0.058628 0.230561 0.767299 11.00000 0.01796 0.02268 = 0.01884 -0.00152 0.00676 -0.00076 F00L 4 0.146758 0.555877 0.575860 11.00000 0.16951 0.03047 = 0.07590 0.00640 0.08595 -0.00002 C35 1 0.307406 0.268502 0.552587 11.00000 0.01752 0.01991 = 0.01565 -0.00030 0.00504 -0.00114 F00N 4 0.124777 0.520978 0.465078 11.00000 0.06458 0.06231 = 0.09478 -0.04850 0.03283 -0.02821 C12 1 0.174885 0.066461 0.692626 11.00000 0.02330 0.01991 = 0.02130 -0.00092 0.00553 -0.00248 AFIX 43 H12 2 0.213562 0.069451 0.653179 11.00000 -1.20000 AFIX 0 F00P 4 0.239548 0.603826 0.441263 11.00000 0.13274 0.05993 = 0.06149 -0.00436 0.06671 -0.01082 C29 1 0.220033 0.143317 0.529479 11.00000 0.01581 0.01917 = 0.01633 -0.00070 0.00161 -0.00012 C22 1 0.382371 0.171598 0.798092 11.00000 0.02130 0.02595 = 0.01946 0.00300 0.00289 -0.00086 AFIX 43 H22 2 0.350447 0.129244 0.788219 11.00000 -1.20000 AFIX 0 C8 1 0.069931 0.115033 0.771476 11.00000 0.01437 0.02422 = 0.01793 -0.00137 0.00292 -0.00455 C18 1 0.368899 0.282069 0.777066 11.00000 0.02209 0.02258 = 0.01630 -0.00216 0.00501 -0.00201 C40 1 0.201054 0.298087 0.514448 11.00000 0.01758 0.03003 = 0.02517 0.00715 0.00480 0.00068 AFIX 43 H40 2 0.120984 0.280909 0.516492 11.00000 -1.20000 AFIX 0 C17 1 0.300707 0.333752 0.734454 11.00000 0.02184 0.02081 = 0.01864 -0.00332 0.00785 -0.00183 C24 1 0.466492 0.099738 0.622185 11.00000 0.01928 0.02006 = 0.02725 -0.00176 0.00017 0.00080 AFIX 43 H24 2 0.406312 0.072939 0.594577 11.00000 -1.20000 AFIX 0 C28 1 0.526548 0.201916 0.676011 11.00000 0.01828 0.02269 = 0.01713 -0.00151 0.00228 -0.00023 AFIX 43 H28 2 0.507099 0.245409 0.685274 11.00000 -1.20000 AFIX 0 C16 1 0.331506 0.399071 0.741634 11.00000 0.03002 0.02523 = 0.02856 -0.00804 0.00773 -0.00674 AFIX 43 H16 2 0.400930 0.412745 0.775038 11.00000 -1.20000 AFIX 0 C38 1 0.327751 0.374905 0.471080 11.00000 0.03764 0.01862 = 0.02229 0.00335 0.01200 -0.00083 C11 1 0.167810 0.006171 0.722944 11.00000 0.02790 0.01912 = 0.02657 0.00192 0.00486 -0.00094 AFIX 43 H11 2 0.201873 -0.030997 0.704965 11.00000 -1.20000 AFIX 0 C23 1 0.436356 0.163648 0.634394 11.00000 0.01479 0.02064 = 0.01564 0.00195 0.00332 0.00058 C1 1 -0.103964 0.228261 0.594838 11.00000 0.02168 0.02099 = 0.02289 0.00140 0.00641 -0.00163 C14 1 0.159746 0.422724 0.650870 11.00000 0.03556 0.02014 = 0.03454 0.00628 0.01011 0.00594 AFIX 43 H14 2 0.110189 0.452611 0.621050 11.00000 -1.20000 AFIX 0 C27 1 0.643112 0.177653 0.703814 11.00000 0.01842 0.03285 = 0.02008 -0.00040 -0.00121 -0.00345 AFIX 43 H27 2 0.704180 0.203970 0.731428 11.00000 -1.20000 AFIX 0 C13 1 0.133370 0.357338 0.646513 11.00000 0.02569 0.01985 = 0.02848 0.00170 0.00689 0.00316 AFIX 43 H13 2 0.063543 0.343057 0.613750 11.00000 -1.20000 AFIX 0 C36 1 0.423893 0.294362 0.548626 11.00000 0.01611 0.02972 = 0.02441 0.00691 0.00373 -0.00233 AFIX 43 H36 2 0.497069 0.275022 0.574184 11.00000 -1.20000 AFIX 0 C30 1 0.292667 0.135149 0.478480 11.00000 0.01863 0.03094 = 0.01955 -0.00383 0.00494 -0.00259 AFIX 43 H30 2 0.371412 0.156004 0.483193 11.00000 -1.20000 AFIX 0 C7 1 0.021603 0.175787 0.795396 11.00000 0.01498 0.02623 = 0.01628 -0.00010 0.00184 -0.00254 C10 1 0.109916 0.001502 0.780016 11.00000 0.03677 0.02355 = 0.02739 0.00571 0.00548 -0.00713 AFIX 43 H10 2 0.105046 -0.038849 0.802400 11.00000 -1.20000 AFIX 0 C34 1 0.103534 0.113680 0.521636 11.00000 0.01521 0.02090 = 0.02280 -0.00026 0.00298 -0.00022 AFIX 43 H34 2 0.053379 0.119498 0.555925 11.00000 -1.20000 AFIX 0 C9 1 0.059760 0.056156 0.803630 11.00000 0.02836 0.02840 = 0.02300 0.00289 0.00866 -0.00720 AFIX 43 H9 2 0.018113 0.053617 0.841984 11.00000 -1.20000 AFIX 0 C26 1 0.668091 0.114019 0.690236 11.00000 0.01835 0.03316 = 0.03490 0.00782 -0.00298 0.00749 C21 1 0.488412 0.179141 0.848216 11.00000 0.02592 0.03424 = 0.02194 0.00535 0.00100 0.00161 AFIX 43 H21 2 0.528464 0.142740 0.872013 11.00000 -1.20000 AFIX 0 F01E 4 0.316000 0.537564 0.527412 11.00000 0.06800 0.08016 = 0.10393 -0.01768 -0.00278 0.04879 C15 1 0.259930 0.443706 0.699624 11.00000 0.04197 0.01736 = 0.04155 -0.00393 0.01534 -0.00386 AFIX 43 H15 2 0.279291 0.488432 0.704149 11.00000 -1.20000 AFIX 0 C31 1 0.250793 0.096790 0.420901 11.00000 0.03128 0.03959 = 0.02047 -0.00868 0.00860 -0.00089 AFIX 43 H31 2 0.300058 0.090538 0.386262 11.00000 -1.20000 AFIX 0 C6 1 -0.057271 0.178242 0.843756 11.00000 0.02444 0.03658 = 0.02349 0.00107 0.01019 -0.00411 AFIX 43 H6 2 -0.083828 0.139493 0.862545 11.00000 -1.20000 AFIX 0 C3 1 0.018951 0.287682 0.787249 11.00000 0.03157 0.02544 = 0.03208 -0.00198 0.01535 0.00089 AFIX 43 H3 2 0.044394 0.325970 0.767069 11.00000 -1.20000 AFIX 0 C25 1 0.583607 0.074572 0.649882 11.00000 0.02489 0.02322 = 0.03811 0.00044 -0.00319 0.00572 AFIX 43 H25 2 0.604309 0.031176 0.641002 11.00000 -1.20000 AFIX 0 C19 1 0.473911 0.292801 0.827010 11.00000 0.02846 0.03130 = 0.02418 -0.00480 -0.00023 -0.00509 AFIX 43 H19 2 0.504205 0.335477 0.836701 11.00000 -1.20000 AFIX 0 C2 1 -0.232047 0.238498 0.560700 11.00000 0.02035 0.03335 = 0.04113 0.00750 -0.00269 -0.00084 AFIX 137 H2A 2 -0.234273 0.247896 0.511638 11.00000 -1.50000 H2B 2 -0.267393 0.275008 0.582343 11.00000 -1.50000 H2C 2 -0.281048 0.199509 0.565046 11.00000 -1.50000 AFIX 0 C37 1 0.434284 0.348142 0.507703 11.00000 0.02826 0.03166 = 0.02919 0.00471 0.00799 -0.01007 AFIX 43 H37 2 0.513718 0.365911 0.505244 11.00000 -1.20000 AFIX 0 C20 1 0.534796 0.240627 0.862928 11.00000 0.02734 0.04025 = 0.02055 0.00045 -0.00663 -0.00298 AFIX 43 H20 2 0.607367 0.247217 0.897144 11.00000 -1.20000 AFIX 0 C39 1 0.210436 0.351928 0.473804 11.00000 0.02832 0.02950 = 0.02427 0.00833 0.00515 0.00659 AFIX 43 H39 2 0.138073 0.372308 0.448624 11.00000 -1.20000 AFIX 0 C33 1 0.060056 0.075535 0.463798 11.00000 0.01842 0.03032 = 0.03128 -0.00561 -0.00148 -0.00420 AFIX 43 H33 2 -0.019406 0.055288 0.457877 11.00000 -1.20000 AFIX 0 C32 1 0.135613 0.068203 0.415800 11.00000 0.02914 0.03811 = 0.02277 -0.01303 -0.00391 0.00028 C4 1 -0.057659 0.293221 0.836099 11.00000 0.03147 0.03456 = 0.03857 -0.00991 0.01675 0.00276 AFIX 43 H4 2 -0.082672 0.334450 0.849850 11.00000 -1.20000 AFIX 0 N01S 3 0.350286 0.648375 0.296529 11.00000 0.08515 0.04514 = 0.05319 -0.00102 0.00809 -0.02078 C5 1 -0.096580 0.237613 0.864174 11.00000 0.02866 0.04448 = 0.02636 -0.00572 0.01544 -0.00188 AFIX 43 H5 2 -0.149950 0.239946 0.897273 11.00000 -1.20000 AFIX 0 C01U 1 0.389307 0.602261 0.322185 11.00000 0.05738 0.03907 = 0.04418 -0.00661 0.01962 -0.02189 C01V 1 0.438110 0.543017 0.355334 11.00000 0.06568 0.04073 = 0.07048 0.00192 0.03299 -0.00682 AFIX 137 H01A 2 0.445074 0.510491 0.320016 11.00000 -1.50000 H01B 2 0.381684 0.527239 0.385155 11.00000 -1.50000 H01C 2 0.520698 0.551109 0.383331 11.00000 -1.50000 AFIX 0 HKLF 4 REM ru(bpy)2p(fph)3acn_a.res in P2(1)/c REM R1 = 0.0293 for 9388 Fo > 4sig(Fo) and 0.0343 for all 10387 data REM 606 parameters refined using 0 restraints END WGHT 0.0361 4.7361 REM Highest difference peak 0.671, deepest hole -0.934, 1-sigma level 0.080 Q1 1 0.2427 0.5539 0.5453 11.00000 0.05 0.67 Q2 1 0.2082 0.2015 0.7195 11.00000 0.05 0.53 Q3 1 0.2600 0.6070 0.5785 11.00000 0.05 0.46 Q4 1 0.2804 0.6015 0.4777 11.00000 0.05 0.44 Q5 1 0.1661 0.0353 0.7036 11.00000 0.05 0.43 Q6 1 0.2747 0.1156 0.4551 11.00000 0.05 0.40 Q7 1 0.3580 0.2859 0.5523 11.00000 0.05 0.39 Q8 1 0.2440 0.1628 0.5579 11.00000 0.05 0.39 Q9 1 0.1190 0.0025 0.7472 11.00000 0.05 0.38 Q10 1 0.2992 0.2397 0.5763 11.00000 0.05 0.38 Q11 1 0.0918 0.6145 0.4594 11.00000 0.05 0.38 Q12 1 0.2492 0.2937 0.5383 11.00000 0.05 0.37 Q13 1 0.5803 0.1829 0.6859 11.00000 0.05 0.37 Q14 1 0.2198 0.3261 0.4920 11.00000 0.05 0.36 Q15 1 0.4863 0.1844 0.6496 11.00000 0.05 0.35 Q16 1 0.0429 0.1403 0.7832 11.00000 0.05 0.35 Q17 1 0.1630 0.1296 0.5261 11.00000 0.05 0.35 Q18 1 0.0998 0.5756 0.5381 11.00000 0.05 0.34 Q19 1 0.0812 0.5919 0.5215 11.00000 0.05 0.34 Q20 1 -0.2529 0.2809 0.5397 11.00000 0.05 0.33 ; _shelx_res_checksum 75627 _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 0.16437(2) 0.21587(2) 0.68905(2) 0.01440(7) Uani 1 1 d . . . . . P1 P 0.28071(4) 0.19632(2) 0.60222(2) 0.01411(10) Uani 1 1 d . . . . . P2 P 0.32271(4) -0.07878(2) 0.55236(3) 0.02174(11) Uani 1 1 d . . . . . P3 P 0.19338(5) 0.57892(3) 0.50841(3) 0.02532(12) Uani 1 1 d . . . . . F2 F 0.33751(14) 0.42584(6) 0.42864(7) 0.0376(3) Uani 1 1 d . . . . . F006 F 0.21587(13) -0.09369(7) 0.48725(7) 0.0404(3) Uani 1 1 d . . . . . F007 F 0.40775(12) -0.13522(7) 0.53001(8) 0.0378(3) Uani 1 1 d . . . . . F3 F 0.78263(13) 0.08979(8) 0.71709(9) 0.0475(4) Uani 1 1 d . . . . . F009 F 0.23792(12) -0.02303(7) 0.57661(7) 0.0370(3) Uani 1 1 d . . . . . F00A F 0.42942(13) -0.06425(7) 0.61900(8) 0.0403(3) Uani 1 1 d . . . . . N2 N 0.20218(14) 0.31314(7) 0.68658(8) 0.0179(3) Uani 1 1 d . . . . . N4 N 0.12968(14) 0.12065(7) 0.71643(8) 0.0167(3) Uani 1 1 d . . . . . F00D F 0.26178(14) -0.13043(7) 0.59664(8) 0.0450(4) Uani 1 1 d . . . . . N1 N -0.00309(15) 0.22172(7) 0.62326(9) 0.0187(3) Uani 1 1 d . . . . . F00F F 0.26208(15) 0.63878(8) 0.55091(9) 0.0504(4) Uani 1 1 d . . . . . N3 N 0.32284(16) 0.22107(7) 0.76296(8) 0.0182(3) Uani 1 1 d . . . . . F00H F 0.38362(15) -0.02741(8) 0.50932(8) 0.0471(4) Uani 1 1 d . . . . . F1 F 0.09457(15) 0.03134(9) 0.35893(8) 0.0565(5) Uani 1 1 d . . . . . F00J F 0.07361(16) 0.62356(10) 0.49047(10) 0.0664(6) Uani 1 1 d . . . . . N5 N 0.05863(15) 0.23056(8) 0.76730(8) 0.0194(3) Uani 1 1 d . . . . . F00L F 0.1468(3) 0.55588(8) 0.57586(11) 0.0840(8) Uani 1 1 d . . . . . C35 C 0.30741(16) 0.26850(9) 0.55259(9) 0.0174(3) Uani 1 1 d . . . . . F00N F 0.12478(18) 0.52098(9) 0.46508(12) 0.0716(6) Uani 1 1 d . . . . . C12 C 0.17488(17) 0.06646(10) 0.69263(9) 0.0213(4) Uani 1 1 d . . . . . H12 H 0.213562 0.069451 0.653179 0.026 Uiso 1 1 calc R . . . . F00P F 0.2395(2) 0.60383(10) 0.44126(10) 0.0785(7) Uani 1 1 d . . . . . C29 C 0.22003(16) 0.14332(9) 0.52948(9) 0.0173(3) Uani 1 1 d . . . . . C22 C 0.38237(17) 0.17160(10) 0.79809(9) 0.0223(4) Uani 1 1 d . . . . . H22 H 0.350447 0.129244 0.788219 0.027 Uiso 1 1 calc R . . . . C8 C 0.06993(16) 0.11503(9) 0.77148(9) 0.0188(3) Uani 1 1 d . . . . . C18 C 0.36890(19) 0.28207(9) 0.77707(10) 0.0201(4) Uani 1 1 d . . . . . C40 C 0.20105(18) 0.29809(11) 0.51445(11) 0.0241(4) Uani 1 1 d . . . . . H40 H 0.120984 0.280909 0.516492 0.029 Uiso 1 1 calc R . . . . C17 C 0.30071(17) 0.33375(9) 0.73445(9) 0.0199(4) Uani 1 1 d . . . . . C24 C 0.46649(18) 0.09974(9) 0.62218(10) 0.0227(4) Uani 1 1 d . . . . . H24 H 0.406312 0.072939 0.594577 0.027 Uiso 1 1 calc R . . . . C28 C 0.52655(17) 0.20192(10) 0.67601(9) 0.0195(3) Uani 1 1 d . . . . . H28 H 0.507099 0.245409 0.685274 0.023 Uiso 1 1 calc R . . . . C16 C 0.3315(2) 0.39907(10) 0.74163(11) 0.0276(4) Uani 1 1 d . . . . . H16 H 0.400930 0.412745 0.775038 0.033 Uiso 1 1 calc R . . . . C38 C 0.3278(2) 0.37491(9) 0.47108(10) 0.0254(4) Uani 1 1 d . . . . . C11 C 0.16781(19) 0.00617(10) 0.72294(10) 0.0245(4) Uani 1 1 d . . . . . H11 H 0.201873 -0.030997 0.704965 0.029 Uiso 1 1 calc R . . . . C23 C 0.43636(16) 0.16365(9) 0.63439(9) 0.0170(3) Uani 1 1 d . . . . . C1 C -0.10396(18) 0.22826(9) 0.59484(10) 0.0216(4) Uani 1 1 d . . . . . C14 C 0.1597(2) 0.42272(10) 0.65087(12) 0.0296(4) Uani 1 1 d . . . . . H14 H 0.110189 0.452611 0.621050 0.036 Uiso 1 1 calc R . . . . C27 C 0.64311(18) 0.17765(10) 0.70381(10) 0.0244(4) Uani 1 1 d . . . . . H27 H 0.704180 0.203970 0.731428 0.029 Uiso 1 1 calc R . . . . C13 C 0.13337(19) 0.35734(9) 0.64651(11) 0.0244(4) Uani 1 1 d . . . . . H13 H 0.063543 0.343057 0.613750 0.029 Uiso 1 1 calc R . . . . C36 C 0.42389(18) 0.29436(10) 0.54863(11) 0.0234(4) Uani 1 1 d . . . . . H36 H 0.497069 0.275022 0.574184 0.028 Uiso 1 1 calc R . . . . C30 C 0.29267(18) 0.13515(10) 0.47848(10) 0.0229(4) Uani 1 1 d . . . . . H30 H 0.371412 0.156004 0.483193 0.027 Uiso 1 1 calc R . . . . C7 C 0.02160(16) 0.17579(9) 0.79540(9) 0.0193(4) Uani 1 1 d . . . . . C10 C 0.1099(2) 0.00150(10) 0.78002(11) 0.0293(4) Uani 1 1 d . . . . . H10 H 0.105046 -0.038849 0.802400 0.035 Uiso 1 1 calc R . . . . C34 C 0.10353(16) 0.11368(9) 0.52164(10) 0.0197(3) Uani 1 1 d . . . . . H34 H 0.053379 0.119498 0.555925 0.024 Uiso 1 1 calc R . . . . C9 C 0.05976(19) 0.05616(10) 0.80363(10) 0.0261(4) Uani 1 1 d . . . . . H9 H 0.018113 0.053617 0.841984 0.031 Uiso 1 1 calc R . . . . C26 C 0.66809(18) 0.11402(12) 0.69024(11) 0.0298(5) Uani 1 1 d . . . . . C21 C 0.48841(19) 0.17914(11) 0.84822(10) 0.0278(4) Uani 1 1 d . . . . . H21 H 0.528464 0.142740 0.872013 0.033 Uiso 1 1 calc R . . . . F01E F 0.3160(2) 0.53756(12) 0.52741(13) 0.0864(7) Uani 1 1 d . . . . . C15 C 0.2599(2) 0.44371(10) 0.69962(12) 0.0327(5) Uani 1 1 d . . . . . H15 H 0.279291 0.488432 0.704149 0.039 Uiso 1 1 calc R . . . . C31 C 0.2508(2) 0.09679(11) 0.42090(10) 0.0300(4) Uani 1 1 d . . . . . H31 H 0.300058 0.090538 0.386262 0.036 Uiso 1 1 calc R . . . . C6 C -0.05727(19) 0.17824(11) 0.84376(10) 0.0274(4) Uani 1 1 d . . . . . H6 H -0.083828 0.139493 0.862545 0.033 Uiso 1 1 calc R . . . . C3 C 0.0190(2) 0.28768(10) 0.78725(12) 0.0285(5) Uani 1 1 d . . . . . H3 H 0.044394 0.325970 0.767069 0.034 Uiso 1 1 calc R . . . . C25 C 0.58361(19) 0.07457(11) 0.64988(12) 0.0299(4) Uani 1 1 d . . . . . H25 H 0.604309 0.031176 0.641002 0.036 Uiso 1 1 calc R . . . . C19 C 0.4739(2) 0.29280(11) 0.82701(11) 0.0286(4) Uani 1 1 d . . . . . H19 H 0.504205 0.335477 0.836701 0.034 Uiso 1 1 calc R . . . . C2 C -0.23205(19) 0.23850(11) 0.56070(13) 0.0327(5) Uani 1 1 d . . . . . H2A H -0.234273 0.247896 0.511638 0.049 Uiso 1 1 calc GR . . . . H2B H -0.267393 0.275008 0.582343 0.049 Uiso 1 1 calc GR . . . . H2C H -0.281048 0.199509 0.565046 0.049 Uiso 1 1 calc GR . . . . C37 C 0.4343(2) 0.34814(11) 0.50770(11) 0.0294(4) Uani 1 1 d . . . . . H37 H 0.513718 0.365911 0.505244 0.035 Uiso 1 1 calc R . . . . C20 C 0.5348(2) 0.24063(12) 0.86293(11) 0.0308(5) Uani 1 1 d . . . . . H20 H 0.607367 0.247217 0.897144 0.037 Uiso 1 1 calc R . . . . C39 C 0.2104(2) 0.35193(10) 0.47380(11) 0.0273(4) Uani 1 1 d . . . . . H39 H 0.138073 0.372308 0.448624 0.033 Uiso 1 1 calc R . . . . C33 C 0.06006(18) 0.07554(11) 0.46380(11) 0.0274(4) Uani 1 1 d . . . . . H33 H -0.019406 0.055288 0.457877 0.033 Uiso 1 1 calc R . . . . C32 C 0.1356(2) 0.06820(11) 0.41580(11) 0.0311(5) Uani 1 1 d . . . . . C4 C -0.0577(2) 0.29322(12) 0.83610(13) 0.0336(5) Uani 1 1 d . . . . . H4 H -0.082672 0.334450 0.849850 0.040 Uiso 1 1 calc R . . . . N01S N 0.3503(3) 0.64838(14) 0.29653(15) 0.0617(7) Uani 1 1 d . . . . . C5 C -0.0966(2) 0.23761(12) 0.86417(11) 0.0319(5) Uani 1 1 d . . . . . H5 H -0.149950 0.239946 0.897273 0.038 Uiso 1 1 calc R . . . . C01U C 0.3893(3) 0.60226(14) 0.32218(14) 0.0456(6) Uani 1 1 d . . . . . C01V C 0.4381(3) 0.54302(15) 0.35533(18) 0.0564(8) Uani 1 1 d . . . . . H01A H 0.445074 0.510491 0.320016 0.085 Uiso 1 1 calc GR . . . . H01B H 0.381684 0.527239 0.385155 0.085 Uiso 1 1 calc GR . . . . H01C H 0.520698 0.551109 0.383331 0.085 Uiso 1 1 calc GR . . . . 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 0.01374(10) 0.01522(10) 0.01483(10) 0.00046(4) 0.00415(6) -0.00053(4) P1 0.0120(2) 0.0160(2) 0.0145(2) 0.00050(16) 0.00299(15) -0.00119(16) P2 0.0165(2) 0.0224(2) 0.0262(2) 0.00167(19) 0.00375(18) 0.00010(18) P3 0.0234(3) 0.0250(3) 0.0288(3) -0.0027(2) 0.0083(2) -0.0001(2) F2 0.0550(9) 0.0256(6) 0.0364(7) 0.0139(5) 0.0190(6) 0.0003(6) F006 0.0321(7) 0.0443(8) 0.0394(7) -0.0129(6) -0.0081(6) 0.0102(6) F007 0.0235(6) 0.0353(7) 0.0544(9) -0.0111(6) 0.0070(6) 0.0052(5) F3 0.0230(7) 0.0465(9) 0.0641(10) 0.0024(7) -0.0160(6) 0.0118(6) F009 0.0314(7) 0.0347(7) 0.0440(8) -0.0099(6) 0.0044(6) 0.0086(6) F00A 0.0362(7) 0.0330(7) 0.0434(8) -0.0024(6) -0.0153(6) 0.0007(6) N2 0.0186(7) 0.0175(7) 0.0187(7) 0.0003(6) 0.0065(6) 0.0010(6) N4 0.0155(7) 0.0171(7) 0.0177(7) 0.0013(6) 0.0033(5) -0.0029(6) F00D 0.0437(8) 0.0397(8) 0.0560(9) 0.0119(7) 0.0208(7) -0.0102(6) N1 0.0152(8) 0.0212(8) 0.0202(8) 0.0026(6) 0.0045(6) 0.0016(6) F00F 0.0396(8) 0.0454(9) 0.0625(10) -0.0208(8) -0.0003(7) -0.0090(7) N3 0.0199(8) 0.0210(8) 0.0144(7) -0.0008(5) 0.0047(6) -0.0024(6) F00H 0.0493(9) 0.0424(8) 0.0544(9) 0.0161(7) 0.0224(7) -0.0065(7) F1 0.0476(9) 0.0799(12) 0.0391(8) -0.0383(8) 0.0008(7) -0.0151(8) F00J 0.0405(9) 0.0829(13) 0.0668(11) -0.0176(10) -0.0141(8) 0.0302(9) N5 0.0180(7) 0.0227(8) 0.0188(7) -0.0015(6) 0.0068(6) -0.0008(6) F00L 0.170(2) 0.0305(8) 0.0759(13) 0.0064(8) 0.0859(15) 0.0000(11) C35 0.0175(8) 0.0199(8) 0.0156(8) -0.0003(7) 0.0050(6) -0.0011(7) F00N 0.0646(12) 0.0623(12) 0.0948(15) -0.0485(11) 0.0328(11) -0.0282(10) C12 0.0233(9) 0.0199(9) 0.0213(9) -0.0009(7) 0.0055(7) -0.0025(7) F00P 0.133(2) 0.0599(11) 0.0615(11) -0.0044(9) 0.0667(13) -0.0108(12) C29 0.0158(8) 0.0192(8) 0.0163(8) -0.0007(6) 0.0016(6) -0.0001(6) C22 0.0213(9) 0.0260(10) 0.0195(8) 0.0030(7) 0.0029(7) -0.0009(7) C8 0.0144(8) 0.0242(9) 0.0179(8) -0.0014(7) 0.0029(6) -0.0045(7) C18 0.0221(9) 0.0226(9) 0.0163(8) -0.0022(6) 0.0050(7) -0.0020(7) C40 0.0176(9) 0.0300(10) 0.0252(10) 0.0071(8) 0.0048(7) 0.0007(8) C17 0.0218(9) 0.0208(9) 0.0186(8) -0.0033(7) 0.0078(7) -0.0018(7) C24 0.0193(9) 0.0201(9) 0.0273(9) -0.0018(7) 0.0002(7) 0.0008(7) C28 0.0183(8) 0.0227(8) 0.0171(8) -0.0015(7) 0.0023(7) -0.0002(7) C16 0.0300(10) 0.0252(10) 0.0286(10) -0.0080(8) 0.0077(8) -0.0067(8) C38 0.0376(11) 0.0186(9) 0.0223(9) 0.0033(7) 0.0120(8) -0.0008(8) C11 0.0279(10) 0.0191(9) 0.0266(9) 0.0019(7) 0.0049(8) -0.0009(7) C23 0.0148(8) 0.0206(8) 0.0156(7) 0.0020(6) 0.0033(6) 0.0006(6) C1 0.0217(9) 0.0210(9) 0.0229(9) 0.0014(7) 0.0064(7) -0.0016(7) C14 0.0356(11) 0.0201(9) 0.0345(11) 0.0063(8) 0.0101(9) 0.0059(8) C27 0.0184(8) 0.0329(11) 0.0201(8) -0.0004(8) -0.0012(7) -0.0034(8) C13 0.0257(10) 0.0199(9) 0.0285(10) 0.0017(7) 0.0069(8) 0.0032(7) C36 0.0161(9) 0.0297(10) 0.0244(10) 0.0069(8) 0.0037(7) -0.0023(7) C30 0.0186(9) 0.0309(10) 0.0196(8) -0.0038(7) 0.0049(7) -0.0026(7) C7 0.0150(8) 0.0262(9) 0.0163(8) -0.0001(7) 0.0018(6) -0.0025(7) C10 0.0368(11) 0.0235(10) 0.0274(10) 0.0057(8) 0.0055(8) -0.0071(8) C34 0.0152(8) 0.0209(9) 0.0228(8) -0.0003(7) 0.0030(6) -0.0002(7) C9 0.0284(10) 0.0284(10) 0.0230(9) 0.0029(8) 0.0087(8) -0.0072(8) C26 0.0183(10) 0.0332(12) 0.0349(12) 0.0078(8) -0.0030(8) 0.0075(8) C21 0.0259(10) 0.0342(11) 0.0219(9) 0.0054(8) 0.0010(8) 0.0016(8) F01E 0.0680(13) 0.0802(14) 0.1039(17) -0.0177(13) -0.0028(12) 0.0488(12) C15 0.0420(13) 0.0174(9) 0.0415(12) -0.0039(9) 0.0153(10) -0.0039(9) C31 0.0313(10) 0.0396(12) 0.0205(9) -0.0087(8) 0.0086(8) -0.0009(9) C6 0.0244(9) 0.0366(11) 0.0235(9) 0.0011(8) 0.0102(7) -0.0041(8) C3 0.0316(11) 0.0254(11) 0.0321(11) -0.0020(8) 0.0154(9) 0.0009(8) C25 0.0249(10) 0.0232(10) 0.0381(11) 0.0004(8) -0.0032(8) 0.0057(8) C19 0.0285(11) 0.0313(11) 0.0242(10) -0.0048(8) -0.0002(8) -0.0051(8) C2 0.0204(10) 0.0334(12) 0.0411(12) 0.0075(10) -0.0027(8) -0.0008(8) C37 0.0283(10) 0.0317(11) 0.0292(10) 0.0047(8) 0.0080(8) -0.0101(9) C20 0.0273(10) 0.0402(12) 0.0205(9) 0.0005(9) -0.0066(8) -0.0030(9) C39 0.0283(10) 0.0295(10) 0.0243(9) 0.0083(8) 0.0052(8) 0.0066(8) C33 0.0184(9) 0.0303(10) 0.0313(10) -0.0056(8) -0.0015(7) -0.0042(8) C32 0.0291(10) 0.0381(12) 0.0228(9) -0.0130(9) -0.0039(8) 0.0003(9) C4 0.0315(12) 0.0346(11) 0.0386(13) -0.0099(10) 0.0167(10) 0.0028(9) N01S 0.085(2) 0.0451(15) 0.0532(15) -0.0010(12) 0.0081(14) -0.0208(14) C5 0.0287(11) 0.0445(13) 0.0264(10) -0.0057(9) 0.0154(8) -0.0019(10) C01U 0.0574(17) 0.0391(14) 0.0442(14) -0.0066(12) 0.0196(12) -0.0219(13) C01V 0.0657(19) 0.0407(15) 0.070(2) 0.0019(14) 0.0330(16) -0.0068(14) 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' 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 N2 Ru01 P1 90.83(4) . . ? N2 Ru01 N4 166.59(6) . . ? N2 Ru01 N5 90.84(6) . . ? N4 Ru01 P1 99.90(4) . . ? N4 Ru01 N5 78.44(6) . . ? N1 Ru01 P1 95.10(5) . . ? N1 Ru01 N2 94.98(6) . . ? N1 Ru01 N4 92.08(6) . . ? N1 Ru01 N3 171.44(6) . . ? N1 Ru01 N5 84.78(6) . . ? N3 Ru01 P1 91.58(5) . . ? N3 Ru01 N2 79.55(6) . . ? N3 Ru01 N4 92.04(6) . . ? N3 Ru01 N5 88.70(6) . . ? N5 Ru01 P1 178.33(5) . . ? C35 P1 Ru01 113.99(6) . . ? C29 P1 Ru01 120.51(6) . . ? C29 P1 C35 98.18(8) . . ? C29 P1 C23 103.24(8) . . ? C23 P1 Ru01 113.81(6) . . ? C23 P1 C35 104.93(8) . . ? F006 P2 F007 90.75(7) . . ? F006 P2 F009 90.11(7) . . ? F006 P2 F00A 179.09(9) . . ? F006 P2 F00D 89.59(9) . . ? F007 P2 F009 178.59(9) . . ? F007 P2 F00A 89.50(8) . . ? F009 P2 F00A 89.63(8) . . ? F00D P2 F007 88.89(8) . . ? F00D P2 F009 89.99(8) . . ? F00D P2 F00A 89.54(9) . . ? F00H P2 F006 90.97(9) . . ? F00H P2 F007 91.32(9) . . ? F00H P2 F009 89.79(8) . . ? F00H P2 F00A 89.90(9) . . ? F00H P2 F00D 179.40(10) . . ? F00J P3 F00F 87.29(10) . . ? F00L P3 F00F 89.25(11) . . ? F00L P3 F00J 89.12(12) . . ? F00L P3 F00P 178.57(10) . . ? F00N P3 F00F 178.70(12) . . ? F00N P3 F00J 91.89(11) . . ? F00N P3 F00L 91.75(12) . . ? F00N P3 F00P 89.35(12) . . ? F00P P3 F00F 89.64(11) . . ? F00P P3 F00J 89.94(13) . . ? F01E P3 F00F 90.06(11) . . ? F01E P3 F00J 177.27(13) . . ? F01E P3 F00L 91.49(14) . . ? F01E P3 F00N 90.75(13) . . ? F01E P3 F00P 89.40(14) . . ? C17 N2 Ru01 115.25(12) . . ? C13 N2 Ru01 125.98(13) . . ? C13 N2 C17 118.54(17) . . ? C12 N4 Ru01 126.94(12) . . ? C12 N4 C8 117.60(16) . . ? C8 N4 Ru01 114.71(12) . . ? C1 N1 Ru01 169.65(16) . . ? C22 N3 Ru01 126.45(13) . . ? C22 N3 C18 118.50(17) . . ? C18 N3 Ru01 115.04(13) . . ? C7 N5 Ru01 114.88(12) . . ? C3 N5 Ru01 126.11(14) . . ? C3 N5 C7 118.83(17) . . ? C40 C35 P1 116.36(14) . . ? C36 C35 P1 125.22(15) . . ? C36 C35 C40 118.39(18) . . ? N4 C12 H12 118.4 . . ? N4 C12 C11 123.17(17) . . ? C11 C12 H12 118.4 . . ? C30 C29 P1 117.57(14) . . ? C34 C29 P1 122.89(14) . . ? C34 C29 C30 119.47(17) . . ? N3 C22 H22 118.5 . . ? N3 C22 C21 123.06(19) . . ? C21 C22 H22 118.5 . . ? N4 C8 C7 115.48(16) . . ? N4 C8 C9 121.69(17) . . ? C9 C8 C7 122.79(17) . . ? N3 C18 C17 115.23(17) . . ? N3 C18 C19 121.17(18) . . ? C19 C18 C17 123.59(18) . . ? C35 C40 H40 119.4 . . ? C39 C40 C35 121.27(18) . . ? C39 C40 H40 119.4 . . ? N2 C17 C18 114.72(16) . . ? N2 C17 C16 121.27(18) . . ? C16 C17 C18 124.01(18) . . ? C23 C24 H24 119.5 . . ? C25 C24 H24 119.5 . . ? C25 C24 C23 120.99(18) . . ? C23 C28 H28 119.3 . . ? C27 C28 H28 119.3 . . ? C27 C28 C23 121.39(18) . . ? C17 C16 H16 120.4 . . ? C15 C16 C17 119.25(19) . . ? C15 C16 H16 120.4 . . ? F2 C38 C37 118.88(19) . . ? F2 C38 C39 118.00(19) . . ? C37 C38 C39 123.10(18) . . ? C12 C11 H11 120.7 . . ? C10 C11 C12 118.55(19) . . ? C10 C11 H11 120.7 . . ? C24 C23 P1 121.61(14) . . ? C24 C23 C28 118.28(17) . . ? C28 C23 P1 119.99(14) . . ? N1 C1 C2 177.8(2) . . ? C13 C14 H14 120.7 . . ? C13 C14 C15 118.6(2) . . ? C15 C14 H14 120.7 . . ? C28 C27 H27 121.0 . . ? C26 C27 C28 118.00(18) . . ? C26 C27 H27 121.0 . . ? N2 C13 C14 122.9(2) . . ? N2 C13 H13 118.6 . . ? C14 C13 H13 118.6 . . ? C35 C36 H36 119.6 . . ? C37 C36 C35 120.76(19) . . ? C37 C36 H36 119.6 . . ? C29 C30 H30 119.7 . . ? C31 C30 C29 120.60(18) . . ? C31 C30 H30 119.7 . . ? N5 C7 C8 115.70(16) . . ? N5 C7 C6 120.95(18) . . ? C6 C7 C8 123.35(18) . . ? C11 C10 H10 120.5 . . ? C9 C10 C11 118.94(19) . . ? C9 C10 H10 120.5 . . ? C29 C34 H34 119.8 . . ? C29 C34 C33 120.45(18) . . ? C33 C34 H34 119.8 . . ? C8 C9 H9 120.0 . . ? C10 C9 C8 119.98(18) . . ? C10 C9 H9 120.0 . . ? F3 C26 C27 118.44(19) . . ? F3 C26 C25 118.5(2) . . ? C25 C26 C27 123.02(18) . . ? C22 C21 H21 120.7 . . ? C20 C21 C22 118.7(2) . . ? C20 C21 H21 120.7 . . ? C16 C15 C14 119.47(19) . . ? C16 C15 H15 120.3 . . ? C14 C15 H15 120.3 . . ? C30 C31 H31 121.1 . . ? C32 C31 C30 117.71(19) . . ? C32 C31 H31 121.1 . . ? C7 C6 H6 120.3 . . ? C5 C6 C7 119.5(2) . . ? C5 C6 H6 120.3 . . ? N5 C3 H3 118.6 . . ? N5 C3 C4 122.8(2) . . ? C4 C3 H3 118.6 . . ? C24 C25 H25 120.8 . . ? C26 C25 C24 118.31(19) . . ? C26 C25 H25 120.8 . . ? C18 C19 H19 120.3 . . ? C18 C19 C20 119.5(2) . . ? C20 C19 H19 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 . . ? C38 C37 C36 118.57(19) . . ? C38 C37 H37 120.7 . . ? C36 C37 H37 120.7 . . ? C21 C20 C19 119.14(19) . . ? C21 C20 H20 120.4 . . ? C19 C20 H20 120.4 . . ? C40 C39 H39 121.1 . . ? C38 C39 C40 117.89(19) . . ? C38 C39 H39 121.1 . . ? C34 C33 H33 121.1 . . ? C32 C33 C34 117.85(18) . . ? C32 C33 H33 121.1 . . ? F1 C32 C31 117.4(2) . . ? F1 C32 C33 118.7(2) . . ? C33 C32 C31 123.92(19) . . ? C3 C4 H4 120.8 . . ? C5 C4 C3 118.5(2) . . ? C5 C4 H4 120.8 . . ? C6 C5 H5 120.3 . . ? C4 C5 C6 119.43(19) . . ? C4 C5 H5 120.3 . . ? N01S C01U C01V 179.4(3) . . ? C01U C01V H01A 109.5 . . ? C01U C01V H01B 109.5 . . ? C01U C01V H01C 109.5 . . ? H01A C01V H01B 109.5 . . ? H01A C01V H01C 109.5 . . ? H01B C01V H01C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru01 P1 2.3404(5) . ? Ru01 N2 2.0574(15) . ? Ru01 N4 2.0955(15) . ? Ru01 N1 2.0389(17) . ? Ru01 N3 2.0470(17) . ? Ru01 N5 2.1060(16) . ? P1 C35 1.8365(19) . ? P1 C29 1.8277(18) . ? P1 C23 1.8285(18) . ? P2 F006 1.5955(14) . ? P2 F007 1.6017(14) . ? P2 F009 1.6044(13) . ? P2 F00A 1.6136(14) . ? P2 F00D 1.5977(14) . ? P2 F00H 1.5788(14) . ? P3 F00F 1.6018(15) . ? P3 F00J 1.5856(16) . ? P3 F00L 1.5782(17) . ? P3 F00N 1.5781(17) . ? P3 F00P 1.5826(18) . ? P3 F01E 1.5736(18) . ? F2 C38 1.361(2) . ? F3 C26 1.359(2) . ? N2 C17 1.361(2) . ? N2 C13 1.343(2) . ? N4 C12 1.343(2) . ? N4 C8 1.366(2) . ? N1 C1 1.147(3) . ? N3 C22 1.335(2) . ? N3 C18 1.368(2) . ? F1 C32 1.360(2) . ? N5 C7 1.354(2) . ? N5 C3 1.342(3) . ? C35 C40 1.401(3) . ? C35 C36 1.393(3) . ? C12 H12 0.9500 . ? C12 C11 1.391(3) . ? C29 C30 1.397(2) . ? C29 C34 1.393(2) . ? C22 H22 0.9500 . ? C22 C21 1.384(3) . ? C8 C7 1.473(3) . ? C8 C9 1.387(3) . ? C18 C17 1.473(3) . ? C18 C19 1.383(3) . ? C40 H40 0.9500 . ? C40 C39 1.386(3) . ? C17 C16 1.394(3) . ? C24 H24 0.9500 . ? C24 C23 1.394(3) . ? C24 C25 1.394(3) . ? C28 H28 0.9500 . ? C28 C23 1.403(3) . ? C28 C27 1.383(3) . ? C16 H16 0.9500 . ? C16 C15 1.382(3) . ? C38 C37 1.367(3) . ? C38 C39 1.374(3) . ? C11 H11 0.9500 . ? C11 C10 1.388(3) . ? C1 C2 1.450(3) . ? C14 H14 0.9500 . ? C14 C13 1.383(3) . ? C14 C15 1.385(3) . ? C27 H27 0.9500 . ? C27 C26 1.381(3) . ? C13 H13 0.9500 . ? C36 H36 0.9500 . ? C36 C37 1.390(3) . ? C30 H30 0.9500 . ? C30 C31 1.390(3) . ? C7 C6 1.394(3) . ? C10 H10 0.9500 . ? C10 C9 1.374(3) . ? C34 H34 0.9500 . ? C34 C33 1.394(3) . ? C9 H9 0.9500 . ? C26 C25 1.370(3) . ? C21 H21 0.9500 . ? C21 C20 1.380(3) . ? C15 H15 0.9500 . ? C31 H31 0.9500 . ? C31 C32 1.375(3) . ? C6 H6 0.9500 . ? C6 C5 1.385(3) . ? C3 H3 0.9500 . ? C3 C4 1.388(3) . ? C25 H25 0.9500 . ? C19 H19 0.9500 . ? C19 C20 1.391(3) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C37 H37 0.9500 . ? C20 H20 0.9500 . ? C39 H39 0.9500 . ? C33 H33 0.9500 . ? C33 C32 1.370(3) . ? C4 H4 0.9500 . ? C4 C5 1.377(3) . ? N01S C01U 1.126(4) . ? C5 H5 0.9500 . ? C01U C01V 1.444(4) . ? C01V H01A 0.9800 . ? C01V H01B 0.9800 . ? C01V H01C 0.9800 . ?