#------------------------------------------------------------------------------ #$Date: 2020-10-06 11:51:45 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257541 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705244.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_7705244 loop_ _publ_author_name 'Melle, Philipp' 'S\'egaud, Nathalie' 'Albrecht, Martin' _publ_section_title ; Ambidentate bonding and electrochemical implications of pincer-type pyridylidene amide ligands in complexes of nickel, cobalt and zinc. ; _journal_issue 36 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 12662 _journal_page_last 12673 _journal_paper_doi 10.1039/d0dt02482a _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C25 H26 N8 O2 Ru, 2(F6 P), 2(C2 H3 N)' _chemical_formula_sum 'C29 H32 F12 N10 O2 P2 Ru' _chemical_formula_weight 943.65 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2016-11-22T12:09:58-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_update_record ; 2020-07-13 deposited with the CCDC. 2020-08-21 downloaded from the CCDC. ; _cell_angle_alpha 77.984(2) _cell_angle_beta 77.089(2) _cell_angle_gamma 64.978(2) _cell_formula_units_Z 2 _cell_length_a 12.4959(3) _cell_length_b 12.8519(4) _cell_length_c 13.2986(3) _cell_measurement_reflns_used 24393 _cell_measurement_temperature 123(2) _cell_measurement_theta_max 28.017 _cell_measurement_theta_min 1.798 _cell_volume 1870.64(9) _computing_cell_refinement 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 123(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0965 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 0.928 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.017819 _diffrn_orient_matrix_UB_12 -0.0608571 _diffrn_orient_matrix_UB_13 0.0052174 _diffrn_orient_matrix_UB_21 -0.0438036 _diffrn_orient_matrix_UB_22 0.0028472 _diffrn_orient_matrix_UB_23 0.044863 _diffrn_orient_matrix_UB_31 -0.0422077 _diffrn_orient_matrix_UB_32 0.0077732 _diffrn_orient_matrix_UB_33 -0.0316987 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0321 _diffrn_reflns_av_unetI/netI 0.0437 _diffrn_reflns_Laue_measured_fraction_full 1 _diffrn_reflns_Laue_measured_fraction_max 0.928 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 47400 _diffrn_reflns_point_group_measured_fraction_full 1 _diffrn_reflns_point_group_measured_fraction_max 0.928 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.265 _diffrn_reflns_theta_min 1.584 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.609 _exptl_absorpt_correction_T_max 0.92994 _exptl_absorpt_correction_T_min 0.92994 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.675 _exptl_crystal_description prism _exptl_crystal_F_000 948 _exptl_crystal_size_max 0.253 _exptl_crystal_size_mid 0.197 _exptl_crystal_size_min 0.059 _refine_diff_density_max 0.816 _refine_diff_density_min -0.466 _refine_diff_density_rms 0.072 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 640 _refine_ls_number_reflns 8603 _refine_ls_number_restraints 738 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0361 _refine_ls_R_factor_gt 0.0319 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+1.8225P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0796 _refine_ls_wR_factor_ref 0.0824 _reflns_Friedel_coverage 0 _reflns_number_gt 7899 _reflns_number_total 8603 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02482a2.cif _cod_data_source_block 16ma141b_pm43 _cod_depositor_comments 'Adding full bibliography for 7705237--7705245.cif.' _cod_database_code 7705244 _shelx_res_file ; TITL 16MA141B in P-1 shelx.res created by SHELXL-2016/6 at 12:08:52 on 22-Nov-2016 CELL 0.71073 12.4959 12.8519 13.2986 77.984 77.089 64.978 ZERR 2.00 0.0003 0.0004 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H F N O P RU UNIT 58 64 24 20 4 4 2 MERG 2 SIMU 0.02 0.04 P1A > F6B RIGU P1A > F6B SIMU 0.02 0.04 P2A > F12B RIGU P2A > F12B FMAP 2 PLAN 20 ACTA BOND $H CONF L.S. 10 TEMP -150.00 WGHT 0.037100 1.822500 FVAR 3.76857 0.83136 0.73056 C1 1 0.302067 0.312675 0.040667 11.00000 0.03052 0.04092 = 0.04082 -0.02050 0.00012 -0.01756 AFIX 43 H1 2 0.293465 0.241099 0.050335 11.00000 -1.20000 AFIX 0 C2 1 0.278090 0.384872 -0.048572 11.00000 0.02956 0.04809 = 0.03684 -0.01828 -0.00378 -0.01590 AFIX 43 H2 2 0.254506 0.363613 -0.101712 11.00000 -1.20000 AFIX 0 C3 1 0.288273 0.490197 -0.061717 11.00000 0.02925 0.04575 = 0.02415 -0.00726 -0.00281 -0.01488 AFIX 43 H3 2 0.269028 0.543030 -0.123020 11.00000 -1.20000 AFIX 0 C4 1 0.326386 0.517841 0.014444 11.00000 0.02815 0.03141 = 0.02502 -0.00656 -0.00281 -0.01245 AFIX 43 H4 2 0.334756 0.589463 0.005427 11.00000 -1.20000 AFIX 0 C5 1 0.352918 0.440356 0.105453 11.00000 0.01866 0.02785 = 0.02575 -0.01319 0.00210 -0.00830 C6 1 0.355249 0.262259 0.214862 11.00000 0.03150 0.02900 = 0.03724 -0.00651 -0.00284 -0.01452 AFIX 137 H6A 2 0.440747 0.222726 0.219464 11.00000 -1.50000 H6B 2 0.322251 0.204790 0.216927 11.00000 -1.50000 H6C 2 0.314011 0.306842 0.273585 11.00000 -1.50000 AFIX 0 C7 1 0.496738 0.410563 0.211463 11.00000 0.02162 0.01961 = 0.01927 -0.00380 0.00056 -0.00967 C8 1 0.520558 0.466671 0.288589 11.00000 0.01855 0.01802 = 0.01832 -0.00189 -0.00113 -0.00668 C9 1 0.627482 0.428110 0.326124 11.00000 0.01867 0.02430 = 0.02133 -0.00293 -0.00031 -0.00499 AFIX 43 H9 2 0.691143 0.357567 0.308850 11.00000 -1.20000 AFIX 0 C10 1 0.640207 0.494224 0.389461 11.00000 0.01768 0.03280 = 0.02280 -0.00283 -0.00413 -0.00900 AFIX 43 H10 2 0.713803 0.470111 0.414266 11.00000 -1.20000 AFIX 0 C11 1 0.545487 0.595488 0.416541 11.00000 0.02338 0.03008 = 0.02235 -0.00560 -0.00256 -0.01318 AFIX 43 H11 2 0.553508 0.641698 0.459299 11.00000 -1.20000 AFIX 0 C12 1 0.438880 0.627793 0.379864 11.00000 0.01984 0.01999 = 0.01908 -0.00280 -0.00056 -0.00939 C13 1 0.326512 0.730745 0.406715 11.00000 0.02180 0.01993 = 0.02113 -0.00404 -0.00019 -0.00994 C14 1 0.129090 0.838560 0.369508 11.00000 0.02298 0.02087 = 0.02045 -0.00730 -0.00092 -0.00540 C15 1 0.022792 0.821092 0.400564 11.00000 0.02318 0.03048 = 0.03930 -0.00875 0.00288 -0.00907 AFIX 43 H15 2 0.025560 0.744552 0.412657 11.00000 -1.20000 AFIX 0 C16 1 -0.085492 0.912838 0.413846 11.00000 0.02190 0.04261 = 0.04249 -0.01116 0.00278 -0.00867 AFIX 43 H16 2 -0.157292 0.900276 0.436036 11.00000 -1.20000 AFIX 0 C17 1 -0.088397 1.024853 0.394225 11.00000 0.02549 0.03480 = 0.02988 -0.01080 -0.00168 0.00211 AFIX 43 H17 2 -0.162259 1.089692 0.403378 11.00000 -1.20000 AFIX 0 C18 1 0.015279 1.040043 0.361993 11.00000 0.03209 0.02225 = 0.02753 -0.00664 -0.00605 -0.00046 AFIX 43 H18 2 0.013099 1.116417 0.348272 11.00000 -1.20000 AFIX 0 C19 1 0.230714 0.974590 0.305372 11.00000 0.03537 0.02731 = 0.04528 -0.00447 -0.00323 -0.01154 AFIX 137 H19A 2 0.267828 0.975688 0.362522 11.00000 -1.50000 H19B 2 0.207620 1.050310 0.262491 11.00000 -1.50000 H19C 2 0.287802 0.914783 0.262581 11.00000 -1.50000 AFIX 0 C20 1 0.050494 0.689720 0.152486 11.00000 0.02297 0.02714 = 0.03159 -0.00045 -0.00563 -0.01004 C21 1 -0.048007 0.713879 0.097328 11.00000 0.03693 0.06170 = 0.05349 0.00782 -0.02561 -0.02265 AFIX 137 H21A 2 -0.018748 0.666944 0.039939 11.00000 -1.50000 H21B 2 -0.080479 0.796155 0.069580 11.00000 -1.50000 H21C 2 -0.110863 0.694742 0.145468 11.00000 -1.50000 AFIX 0 C22 1 0.360379 0.786402 0.081999 11.00000 0.02034 0.02432 = 0.02524 -0.00426 -0.00292 -0.00718 C23 1 0.389749 0.872348 0.004062 11.00000 0.03534 0.03368 = 0.03386 0.00669 -0.00145 -0.01660 AFIX 137 H23A 2 0.414391 0.844960 -0.064247 11.00000 -1.50000 H23B 2 0.455187 0.884218 0.022310 11.00000 -1.50000 H23C 2 0.319414 0.945642 0.001733 11.00000 -1.50000 AFIX 0 C24 1 0.191060 0.459930 0.444208 11.00000 0.02786 0.02829 = 0.02651 -0.00510 -0.00547 -0.01296 C25 1 0.150430 0.386281 0.529111 11.00000 0.04986 0.04606 = 0.03735 0.00600 -0.00142 -0.02939 AFIX 137 H25A 2 0.086733 0.434687 0.577928 11.00000 -1.50000 H25B 2 0.217445 0.333338 0.565499 11.00000 -1.50000 H25C 2 0.119855 0.341408 0.500863 11.00000 -1.50000 AFIX 0 C26 1 0.979131 0.054056 0.113121 11.00000 0.04474 0.05826 = 0.03755 -0.01570 -0.00901 -0.00671 C27 1 0.852540 0.123636 0.122510 11.00000 0.04355 0.08190 = 0.05923 -0.02490 -0.01466 -0.00225 AFIX 137 H27A 2 0.833111 0.187921 0.161357 11.00000 -1.50000 H27B 2 0.808558 0.075847 0.159535 11.00000 -1.50000 H27C 2 0.829913 0.154430 0.053020 11.00000 -1.50000 AFIX 0 C28 1 0.565281 0.869366 0.568764 11.00000 0.05914 0.05091 = 0.04325 0.00183 -0.01177 -0.02036 C29 1 0.442817 0.876977 0.593281 11.00000 0.06022 0.05709 = 0.04403 -0.00212 -0.02166 -0.02945 AFIX 137 H29A 2 0.438433 0.813154 0.646837 11.00000 -1.50000 H29B 2 0.417486 0.871921 0.530465 11.00000 -1.50000 H29C 2 0.390134 0.950976 0.619037 11.00000 -1.50000 AFIX 0 N1 4 0.338467 0.340364 0.117430 11.00000 0.02364 0.02839 = 0.03190 -0.01122 0.00066 -0.01099 N2 4 0.386668 0.470366 0.184835 11.00000 0.02014 0.01862 = 0.01946 -0.00519 -0.00221 -0.00703 N3 4 0.429574 0.564714 0.316076 11.00000 0.01781 0.01621 = 0.01788 -0.00215 -0.00063 -0.00730 N4 4 0.237295 0.745592 0.355374 11.00000 0.01868 0.01733 = 0.02364 -0.00574 -0.00145 -0.00562 N5 4 0.122790 0.948772 0.348664 11.00000 0.02481 0.02046 = 0.02510 -0.00632 -0.00235 -0.00540 N6 4 0.128177 0.668585 0.194932 11.00000 0.02018 0.02061 = 0.02337 -0.00324 -0.00221 -0.00841 N7 4 0.335471 0.721089 0.142778 11.00000 0.02019 0.01864 = 0.02136 -0.00388 -0.00420 -0.00562 N8 4 0.221385 0.517370 0.378766 11.00000 0.01729 0.01887 = 0.02161 -0.00600 -0.00252 -0.00817 N9 4 1.079850 -0.000586 0.105901 11.00000 0.05122 0.09306 = 0.05234 -0.02775 -0.01172 -0.00288 N10 4 0.663635 0.860725 0.550823 11.00000 0.05565 0.08120 = 0.06297 0.01165 -0.00858 -0.02476 O1 5 0.575153 0.322357 0.177063 11.00000 0.02156 0.02197 = 0.03085 -0.01009 0.00027 -0.00521 O2 5 0.320022 0.789279 0.471852 11.00000 0.02779 0.02799 = 0.03037 -0.01415 -0.00270 -0.00904 PART 1 P1A 6 -0.011198 0.376545 0.243027 21.00000 0.02132 0.02459 = 0.04782 -0.00496 -0.00288 -0.00719 F1A 3 0.015063 0.411292 0.122381 21.00000 0.10394 0.07775 = 0.05050 -0.01634 0.02084 -0.00963 F2A 3 0.100614 0.256591 0.232148 21.00000 0.02629 0.02606 = 0.13977 -0.00762 -0.00393 -0.00335 F3A 3 -0.092001 0.315074 0.229051 21.00000 0.03475 0.05246 = 0.16884 -0.04381 -0.01670 -0.01580 F4A 3 -0.041378 0.343517 0.364655 21.00000 0.13414 0.07375 = 0.05620 0.02702 -0.02371 -0.02903 F5A 3 -0.124064 0.496291 0.250965 21.00000 0.03688 0.02937 = 0.05029 -0.00538 0.00577 -0.00321 F6A 3 0.068978 0.436036 0.262665 21.00000 0.05196 0.04713 = 0.15082 -0.01890 -0.03779 -0.02193 PART 2 SAME P1A > F6A P1B 6 -0.004454 0.370182 0.261818 -21.00000 0.03953 0.03319 = 0.07640 -0.01663 -0.01708 -0.01421 F1B 3 0.031918 0.317234 0.159700 -21.00000 0.15216 0.12290 = 0.08646 -0.05798 0.00787 -0.04757 F2B 3 0.093940 0.257909 0.315226 -21.00000 0.02893 0.05613 = 0.12099 0.02661 -0.01607 -0.01784 F3B 3 -0.093449 0.312954 0.312605 -21.00000 0.01611 0.02456 = 0.09946 -0.00580 0.00135 0.00392 F4B 3 -0.031200 0.414730 0.368491 -21.00000 0.15258 0.08476 = 0.07337 -0.01424 -0.03685 -0.03821 F5B 3 -0.109787 0.482739 0.222851 -21.00000 0.04408 0.07356 = 0.08220 0.03133 -0.02676 -0.01872 F6B 3 0.084522 0.430211 0.203445 -21.00000 0.03993 0.01691 = 0.13318 -0.02153 0.03279 -0.00557 PART 1 P2A 6 0.589852 0.881734 0.218337 31.00000 0.03573 0.02926 = 0.02227 -0.00728 0.00461 -0.02021 F7A 3 0.654743 0.865673 0.100797 31.00000 0.04255 0.03273 = 0.02462 -0.00860 0.00628 -0.01860 F8A 3 0.694688 0.771695 0.259840 31.00000 0.04596 0.07515 = 0.06225 0.02971 -0.02107 -0.02038 F9A 3 0.520561 0.803866 0.211959 31.00000 0.04555 0.03929 = 0.03788 -0.00021 -0.00611 -0.02767 F10A 3 0.521758 0.901112 0.333518 31.00000 0.08630 0.08443 = 0.03098 -0.02097 0.01995 -0.05764 F11A 3 0.480710 0.993163 0.173142 31.00000 0.04839 0.02882 = 0.06497 -0.00287 0.00488 -0.00486 F12A 3 0.654585 0.964324 0.222003 31.00000 0.09541 0.08562 = 0.04286 -0.01517 0.00176 -0.07405 PART 2 SAME P2A > F12A P2B 6 0.612196 0.871118 0.232070 -31.00000 0.09312 0.04875 = 0.04420 -0.00699 -0.00200 -0.01876 F7B 3 0.663917 0.870531 0.111687 -31.00000 0.07606 0.04916 = 0.04460 -0.00008 -0.00605 0.00134 F8B 3 0.704797 0.741992 0.256149 -31.00000 0.05825 0.04187 = 0.03836 -0.00818 -0.00927 -0.01176 F9B 3 0.517720 0.822893 0.217324 -31.00000 0.06772 0.07304 = 0.10532 -0.01999 -0.00568 -0.02350 F10B 3 0.562062 0.869310 0.351477 -31.00000 0.11145 0.04989 = 0.04491 -0.01486 0.01138 -0.02195 F11B 3 0.519282 0.999765 0.208403 -31.00000 0.09614 0.03552 = 0.06090 -0.00353 0.01564 -0.00181 F12B 3 0.711232 0.911877 0.243365 -31.00000 0.11060 0.07590 = 0.06382 -0.02632 -0.00489 -0.04825 PART 0 RU1 7 0.279830 0.617877 0.259418 11.00000 0.01553 0.01544 = 0.01834 -0.00303 -0.00210 -0.00601 HKLF 4 REM 16MA141B in P-1 REM R1 = 0.0319 for 7899 Fo > 4sig(Fo) and 0.0361 for all 8603 data REM 640 parameters refined using 738 restraints END WGHT 0.0371 1.8230 REM Highest difference peak 0.816, deepest hole -0.466, 1-sigma level 0.072 Q1 1 0.3007 1.0018 0.3140 11.00000 0.05 0.82 Q2 1 -0.0608 0.3658 0.1553 11.00000 0.05 0.66 Q3 1 0.0473 0.3720 0.3396 11.00000 0.05 0.62 Q4 1 0.5000 1.0000 0.5000 10.50000 0.05 0.61 Q5 1 0.3233 0.4397 0.0464 11.00000 0.05 0.57 Q6 1 -0.0788 0.4689 0.3132 11.00000 0.05 0.50 Q7 1 0.4891 0.7970 0.5854 11.00000 0.05 0.47 Q8 1 1.0000 0.0000 0.0000 10.50000 0.05 0.41 Q9 1 0.5044 0.4424 0.2526 11.00000 0.05 0.41 Q10 1 0.0593 0.3592 0.1623 11.00000 0.05 0.40 Q11 1 -0.0638 0.3773 0.3868 11.00000 0.05 0.39 Q12 1 0.3387 0.5135 0.2014 11.00000 0.05 0.36 Q13 1 0.3450 0.6039 0.2268 11.00000 0.05 0.34 Q14 1 0.5560 0.9360 0.2584 11.00000 0.05 0.33 Q15 1 0.3813 0.6784 0.3959 11.00000 0.05 0.33 Q16 1 0.4976 0.6184 0.3827 11.00000 0.05 0.33 Q17 1 0.0555 0.2633 0.1914 11.00000 0.05 0.33 Q18 1 0.1966 0.3194 0.5003 11.00000 0.05 0.32 Q19 1 0.3581 0.3031 0.1683 11.00000 0.05 0.32 Q20 1 0.4797 0.5233 0.2977 11.00000 0.05 0.32 ; _shelx_res_checksum 50640 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3021(2) 0.3127(2) 0.0407(2) 0.0347(6) Uani 1 1 d . . . . . H1 H 0.293465 0.241099 0.050335 0.042 Uiso 1 1 calc R U . . . C2 C 0.2781(2) 0.3849(2) -0.0486(2) 0.0361(6) Uani 1 1 d . . . . . H2 H 0.254506 0.363613 -0.101712 0.043 Uiso 1 1 calc R U . . . C3 C 0.2883(2) 0.4902(2) -0.06172(18) 0.0328(5) Uani 1 1 d . . . . . H3 H 0.269028 0.54303 -0.12302 0.039 Uiso 1 1 calc R U . . . C4 C 0.3264(2) 0.5178(2) 0.01444(17) 0.0277(5) Uani 1 1 d . . . . . H4 H 0.334756 0.589463 0.005427 0.033 Uiso 1 1 calc R U . . . C5 C 0.35292(19) 0.4404(2) 0.10545(17) 0.0238(4) Uani 1 1 d . . . . . C6 C 0.3552(2) 0.2623(2) 0.21486(19) 0.0317(5) Uani 1 1 d . . . . . H6A H 0.440747 0.222726 0.219464 0.048 Uiso 1 1 calc R U . . . H6B H 0.322251 0.20479 0.216927 0.048 Uiso 1 1 calc R U . . . H6C H 0.314011 0.306842 0.273585 0.048 Uiso 1 1 calc R U . . . C7 C 0.49674(19) 0.41056(18) 0.21146(16) 0.0201(4) Uani 1 1 d . . . . . C8 C 0.52056(18) 0.46667(18) 0.28859(15) 0.0188(4) Uani 1 1 d . . . . . C9 C 0.62748(19) 0.42811(19) 0.32612(16) 0.0231(4) Uani 1 1 d . . . . . H9 H 0.691143 0.357567 0.30885 0.028 Uiso 1 1 calc R U . . . C10 C 0.64021(19) 0.4942(2) 0.38946(17) 0.0247(4) Uani 1 1 d . . . . . H10 H 0.713803 0.470111 0.414266 0.03 Uiso 1 1 calc R U . . . C11 C 0.54549(19) 0.5955(2) 0.41654(16) 0.0242(4) Uani 1 1 d . . . . . H11 H 0.553508 0.641698 0.459299 0.029 Uiso 1 1 calc R U . . . C12 C 0.43888(18) 0.62779(18) 0.37986(15) 0.0195(4) Uani 1 1 d . . . . . C13 C 0.32651(19) 0.73075(18) 0.40671(16) 0.0207(4) Uani 1 1 d . . . . . C14 C 0.12909(19) 0.83856(19) 0.36951(16) 0.0222(4) Uani 1 1 d . . . . . C15 C 0.0228(2) 0.8211(2) 0.4006(2) 0.0322(5) Uani 1 1 d . . . . . H15 H 0.02556 0.744552 0.412657 0.039 Uiso 1 1 calc R U . . . C16 C -0.0855(2) 0.9128(2) 0.4138(2) 0.0375(6) Uani 1 1 d . . . . . H16 H -0.157292 0.900276 0.436036 0.045 Uiso 1 1 calc R U . . . C17 C -0.0884(2) 1.0249(2) 0.39423(19) 0.0343(6) Uani 1 1 d . . . . . H17 H -0.162259 1.089692 0.403378 0.041 Uiso 1 1 calc R U . . . C18 C 0.0153(2) 1.0400(2) 0.36199(18) 0.0301(5) Uani 1 1 d . . . . . H18 H 0.013099 1.116417 0.348272 0.036 Uiso 1 1 calc R U . . . C19 C 0.2307(2) 0.9746(2) 0.3054(2) 0.0368(6) Uani 1 1 d . . . . . H19A H 0.267828 0.975688 0.362522 0.055 Uiso 1 1 calc R U . . . H19B H 0.20762 1.05031 0.262491 0.055 Uiso 1 1 calc R U . . . H19C H 0.287802 0.914783 0.262581 0.055 Uiso 1 1 calc R U . . . C20 C 0.0505(2) 0.6897(2) 0.15249(18) 0.0275(5) Uani 1 1 d . . . . . C21 C -0.0480(3) 0.7139(3) 0.0973(2) 0.0488(8) Uani 1 1 d . . . . . H21A H -0.018748 0.666944 0.039939 0.073 Uiso 1 1 calc R U . . . H21B H -0.080479 0.796155 0.06958 0.073 Uiso 1 1 calc R U . . . H21C H -0.110863 0.694742 0.145468 0.073 Uiso 1 1 calc R U . . . C22 C 0.36038(19) 0.78640(19) 0.08200(17) 0.0238(4) Uani 1 1 d . . . . . C23 C 0.3897(2) 0.8723(2) 0.0041(2) 0.0357(6) Uani 1 1 d . . . . . H23A H 0.414391 0.84496 -0.064247 0.054 Uiso 1 1 calc R U . . . H23B H 0.455187 0.884218 0.02231 0.054 Uiso 1 1 calc R U . . . H23C H 0.319414 0.945642 0.001733 0.054 Uiso 1 1 calc R U . . . C24 C 0.1911(2) 0.4599(2) 0.44421(18) 0.0264(5) Uani 1 1 d . . . . . C25 C 0.1504(3) 0.3863(3) 0.5291(2) 0.0435(7) Uani 1 1 d . . . . . H25A H 0.086733 0.434687 0.577928 0.065 Uiso 1 1 calc R U . . . H25B H 0.217445 0.333338 0.565499 0.065 Uiso 1 1 calc R U . . . H25C H 0.119855 0.341408 0.500863 0.065 Uiso 1 1 calc R U . . . C26 C 0.9791(3) 0.0541(3) 0.1131(2) 0.0496(8) Uani 1 1 d . . . . . C27 C 0.8525(3) 0.1236(4) 0.1225(3) 0.0658(10) Uani 1 1 d . . . . . H27A H 0.833111 0.187921 0.161357 0.099 Uiso 1 1 calc R U . . . H27B H 0.808558 0.075847 0.159535 0.099 Uiso 1 1 calc R U . . . H27C H 0.829913 0.15443 0.05302 0.099 Uiso 1 1 calc R U . . . C28 C 0.5653(3) 0.8694(3) 0.5688(2) 0.0522(8) Uani 1 1 d . . . . . C29 C 0.4428(3) 0.8770(3) 0.5933(2) 0.0499(7) Uani 1 1 d . . . . . H29A H 0.438433 0.813154 0.646837 0.075 Uiso 1 1 calc R U . . . H29B H 0.417486 0.871921 0.530465 0.075 Uiso 1 1 calc R U . . . H29C H 0.390134 0.950976 0.619037 0.075 Uiso 1 1 calc R U . . . N1 N 0.33847(17) 0.34036(17) 0.11743(15) 0.0274(4) Uani 1 1 d . . . . . N2 N 0.38667(15) 0.47037(15) 0.18483(13) 0.0193(3) Uani 1 1 d . . . . . N3 N 0.42957(15) 0.56471(14) 0.31608(13) 0.0175(3) Uani 1 1 d . . . . . N4 N 0.23730(15) 0.74559(15) 0.35537(14) 0.0202(3) Uani 1 1 d . . . . . N5 N 0.12279(17) 0.94877(16) 0.34866(14) 0.0244(4) Uani 1 1 d . . . . . N6 N 0.12818(16) 0.66859(15) 0.19493(14) 0.0214(4) Uani 1 1 d . . . . . N7 N 0.33547(15) 0.72109(15) 0.14278(13) 0.0204(4) Uani 1 1 d . . . . . N8 N 0.22139(15) 0.51737(15) 0.37877(13) 0.0184(3) Uani 1 1 d . . . . . N9 N 1.0798(3) -0.0006(3) 0.1059(2) 0.0709(9) Uani 1 1 d . . . . . N10 N 0.6636(3) 0.8607(3) 0.5508(3) 0.0708(9) Uani 1 1 d . . . . . O1 O 0.57515(13) 0.32236(13) 0.17706(12) 0.0256(3) Uani 1 1 d . . . . . O2 O 0.32002(14) 0.78928(14) 0.47185(12) 0.0280(3) Uani 1 1 d . . . . . P1A P -0.01120(19) 0.3765(2) 0.24303(18) 0.0323(4) Uani 0.831(5) 1 d D U P A 1 F1A F 0.0151(3) 0.4113(3) 0.1224(2) 0.0909(12) Uani 0.831(5) 1 d D U P A 1 F2A F 0.1006(2) 0.25659(19) 0.2321(3) 0.0685(10) Uani 0.831(5) 1 d D U P A 1 F3A F -0.0920(2) 0.3151(2) 0.2291(4) 0.0809(12) Uani 0.831(5) 1 d D U P A 1 F4A F -0.0414(4) 0.3435(3) 0.3647(2) 0.0963(13) Uani 0.831(5) 1 d D U P A 1 F5A F -0.1241(3) 0.4963(3) 0.2510(3) 0.0444(8) Uani 0.831(5) 1 d D U P A 1 F6A F 0.0690(3) 0.4360(3) 0.2627(4) 0.0776(12) Uani 0.831(5) 1 d D U P A 1 P1B P -0.0045(12) 0.3702(11) 0.2618(10) 0.047(3) Uani 0.169(5) 1 d D U P A 2 F1B F 0.0319(19) 0.317(2) 0.1597(13) 0.120(6) Uani 0.169(5) 1 d D U P A 2 F2B F 0.0939(10) 0.2579(11) 0.3152(15) 0.074(4) Uani 0.169(5) 1 d D U P A 2 F3B F -0.0934(8) 0.3130(8) 0.3126(13) 0.053(3) Uani 0.169(5) 1 d D U P A 2 F4B F -0.0312(18) 0.4147(17) 0.3685(11) 0.103(5) Uani 0.169(5) 1 d D U P A 2 F5B F -0.1098(17) 0.4827(17) 0.2229(17) 0.072(6) Uani 0.169(5) 1 d D U P A 2 F6B F 0.0845(13) 0.4302(11) 0.2034(15) 0.071(5) Uani 0.169(5) 1 d D U P A 2 P2A P 0.5899(2) 0.8817(2) 0.2183(2) 0.0274(5) Uani 0.731(15) 1 d D U P B 1 F7A F 0.6547(5) 0.8657(6) 0.1008(3) 0.0332(9) Uani 0.731(15) 1 d D U P B 1 F8A F 0.6947(6) 0.7717(6) 0.2598(6) 0.0663(19) Uani 0.731(15) 1 d D U P B 1 F9A F 0.5206(5) 0.8039(5) 0.2120(4) 0.0379(9) Uani 0.731(15) 1 d D U P B 1 F10A F 0.5218(6) 0.9011(6) 0.3335(3) 0.0617(15) Uani 0.731(15) 1 d D U P B 1 F11A F 0.4807(3) 0.9932(3) 0.1731(4) 0.0539(11) Uani 0.731(15) 1 d D U P B 1 F12A F 0.6546(6) 0.9643(6) 0.2220(3) 0.0622(15) Uani 0.731(15) 1 d D U P B 1 P2B P 0.6122(13) 0.8711(9) 0.2321(9) 0.067(2) Uani 0.269(15) 1 d D U P B 2 F7B F 0.664(2) 0.8705(19) 0.1117(12) 0.067(5) Uani 0.269(15) 1 d D U P B 2 F8B F 0.7048(17) 0.7420(12) 0.2561(15) 0.048(3) Uani 0.269(15) 1 d D U P B 2 F9B F 0.5177(18) 0.823(2) 0.2173(17) 0.083(5) Uani 0.269(15) 1 d D U P B 2 F10B F 0.5621(17) 0.8693(14) 0.3515(10) 0.075(4) Uani 0.269(15) 1 d D U P B 2 F11B F 0.5193(18) 0.9998(8) 0.2084(12) 0.078(5) Uani 0.269(15) 1 d D U P B 2 F12B F 0.7112(18) 0.9119(15) 0.2434(11) 0.078(3) Uani 0.269(15) 1 d D U P B 2 Ru1 Ru 0.27983(2) 0.61788(2) 0.25942(2) 0.01642(6) Uani 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 C1 0.0305(13) 0.0409(14) 0.0408(14) -0.0205(11) 0.0001(10) -0.0176(11) C2 0.0296(13) 0.0481(16) 0.0368(13) -0.0183(12) -0.0038(10) -0.0159(12) C3 0.0293(12) 0.0457(15) 0.0241(11) -0.0073(10) -0.0028(9) -0.0149(11) C4 0.0282(12) 0.0314(12) 0.0250(11) -0.0066(9) -0.0028(9) -0.0125(10) C5 0.0187(10) 0.0278(11) 0.0258(11) -0.0132(9) 0.0021(8) -0.0083(9) C6 0.0315(12) 0.0290(12) 0.0372(13) -0.0065(10) -0.0028(10) -0.0145(10) C7 0.0216(10) 0.0196(10) 0.0193(9) -0.0038(8) 0.0006(8) -0.0097(8) C8 0.0185(10) 0.0180(10) 0.0183(9) -0.0019(7) -0.0011(7) -0.0067(8) C9 0.0187(10) 0.0243(11) 0.0213(10) -0.0029(8) -0.0003(8) -0.0050(8) C10 0.0177(10) 0.0328(12) 0.0228(10) -0.0028(9) -0.0041(8) -0.0090(9) C11 0.0234(11) 0.0301(12) 0.0223(10) -0.0056(9) -0.0026(8) -0.0132(9) C12 0.0198(10) 0.0200(10) 0.0191(9) -0.0028(8) -0.0006(8) -0.0094(8) C13 0.0218(10) 0.0199(10) 0.0211(10) -0.0040(8) -0.0002(8) -0.0099(8) C14 0.0230(10) 0.0209(10) 0.0205(10) -0.0073(8) -0.0009(8) -0.0054(9) C15 0.0232(11) 0.0305(13) 0.0393(13) -0.0087(10) 0.0029(10) -0.0091(10) C16 0.0219(12) 0.0426(15) 0.0425(14) -0.0112(12) 0.0028(10) -0.0087(11) C17 0.0255(12) 0.0348(13) 0.0299(12) -0.0108(10) -0.0017(9) 0.0021(10) C18 0.0321(12) 0.0222(11) 0.0275(11) -0.0066(9) -0.0061(9) -0.0005(10) C19 0.0354(14) 0.0273(13) 0.0453(15) -0.0045(11) -0.0032(11) -0.0115(11) C20 0.0230(11) 0.0271(12) 0.0316(12) -0.0004(9) -0.0056(9) -0.0100(9) C21 0.0369(15) 0.062(2) 0.0535(17) 0.0078(15) -0.0256(13) -0.0226(15) C22 0.0203(10) 0.0243(11) 0.0252(11) -0.0043(9) -0.0029(8) -0.0072(9) C23 0.0353(13) 0.0337(13) 0.0339(13) 0.0067(10) -0.0015(10) -0.0166(11) C24 0.0279(11) 0.0283(12) 0.0265(11) -0.0051(9) -0.0055(9) -0.0130(10) C25 0.0499(17) 0.0461(16) 0.0373(14) 0.0060(12) -0.0014(12) -0.0294(14) C26 0.0447(17) 0.058(2) 0.0376(15) -0.0157(14) -0.0090(13) -0.0067(15) C27 0.0436(18) 0.082(3) 0.059(2) -0.0249(19) -0.0147(16) -0.0022(18) C28 0.059(2) 0.0509(19) 0.0432(17) 0.0018(14) -0.0118(15) -0.0204(16) C29 0.060(2) 0.0571(19) 0.0440(16) -0.0021(14) -0.0217(14) -0.0295(16) N1 0.0236(9) 0.0284(10) 0.0319(10) -0.0112(8) 0.0007(8) -0.0110(8) N2 0.0201(8) 0.0186(8) 0.0195(8) -0.0052(7) -0.0022(7) -0.0070(7) N3 0.0178(8) 0.0162(8) 0.0179(8) -0.0022(6) -0.0006(6) -0.0073(7) N4 0.0187(8) 0.0173(8) 0.0236(9) -0.0057(7) -0.0014(7) -0.0056(7) N5 0.0248(9) 0.0205(9) 0.0251(9) -0.0063(7) -0.0024(7) -0.0054(8) N6 0.0202(9) 0.0206(9) 0.0234(9) -0.0032(7) -0.0022(7) -0.0084(7) N7 0.0202(9) 0.0186(9) 0.0214(8) -0.0039(7) -0.0042(7) -0.0056(7) N8 0.0173(8) 0.0189(8) 0.0216(8) -0.0060(7) -0.0025(6) -0.0082(7) N9 0.0512(18) 0.093(2) 0.0523(17) -0.0277(16) -0.0117(14) -0.0029(17) N10 0.0556(19) 0.081(2) 0.0630(19) 0.0116(16) -0.0086(15) -0.0248(17) O1 0.0216(8) 0.0220(8) 0.0308(8) -0.0101(6) 0.0003(6) -0.0052(6) O2 0.0278(8) 0.0280(8) 0.0304(8) -0.0142(7) -0.0027(7) -0.0090(7) P1A 0.0213(6) 0.0246(6) 0.0478(7) -0.0050(5) -0.0029(5) -0.0072(5) F1A 0.104(2) 0.078(2) 0.0505(15) -0.0163(14) 0.0208(15) -0.0096(18) F2A 0.0263(11) 0.0261(11) 0.140(3) -0.0076(15) -0.0039(15) -0.0033(8) F3A 0.0347(13) 0.0525(15) 0.169(4) -0.044(2) -0.0167(18) -0.0158(11) F4A 0.134(3) 0.074(2) 0.0562(17) 0.0270(16) -0.0237(18) -0.029(2) F5A 0.0369(13) 0.0294(11) 0.0503(16) -0.0054(10) 0.0058(11) -0.0032(10) F6A 0.0520(19) 0.0471(16) 0.151(4) -0.019(2) -0.038(2) -0.0219(15) P1B 0.040(4) 0.033(4) 0.076(6) -0.017(4) -0.017(3) -0.014(3) F1B 0.152(12) 0.123(12) 0.086(8) -0.058(8) 0.008(8) -0.048(9) F2B 0.029(5) 0.056(6) 0.121(10) 0.027(7) -0.016(6) -0.018(5) F3B 0.016(4) 0.025(5) 0.099(9) -0.006(5) 0.001(5) 0.004(3) F4B 0.153(12) 0.085(10) 0.073(7) -0.014(7) -0.037(7) -0.038(8) F5B 0.044(8) 0.074(9) 0.082(11) 0.031(8) -0.027(8) -0.019(6) F6B 0.040(6) 0.017(5) 0.133(12) -0.022(7) 0.033(8) -0.006(4) P2A 0.0357(8) 0.0293(8) 0.0223(7) -0.0073(5) 0.0046(5) -0.0202(6) F7A 0.0425(19) 0.033(2) 0.0246(14) -0.0086(13) 0.0063(13) -0.0186(16) F8A 0.046(2) 0.075(3) 0.062(3) 0.030(3) -0.021(2) -0.020(2) F9A 0.0455(19) 0.0393(17) 0.0379(17) -0.0002(13) -0.0061(13) -0.0277(15) F10A 0.086(3) 0.084(4) 0.0310(16) -0.0210(18) 0.0200(17) -0.058(3) F11A 0.0484(18) 0.0288(13) 0.065(2) -0.0029(13) 0.0049(14) -0.0049(12) F12A 0.095(3) 0.086(3) 0.0429(17) -0.0152(18) 0.0018(17) -0.074(3) P2B 0.093(5) 0.049(3) 0.044(3) -0.007(2) -0.002(3) -0.019(3) F7B 0.076(9) 0.049(9) 0.045(5) 0.000(5) -0.006(5) 0.001(6) F8B 0.058(6) 0.042(5) 0.038(5) -0.008(4) -0.009(4) -0.012(4) F9B 0.068(7) 0.073(9) 0.105(10) -0.020(7) -0.006(7) -0.024(6) F10B 0.111(10) 0.050(6) 0.045(5) -0.015(4) 0.011(5) -0.022(6) F11B 0.096(9) 0.036(4) 0.061(6) -0.004(4) 0.016(6) -0.002(5) F12B 0.111(8) 0.076(7) 0.064(6) -0.026(5) -0.005(6) -0.048(7) Ru1 0.01553(9) 0.01544(9) 0.01834(9) -0.00303(6) -0.00210(6) -0.00601(6) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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 C2 C1 N1 121.4(2) . . ? C2 C1 H1 119.3 . . ? N1 C1 H1 119.3 . . ? C1 C2 C3 119.2(2) . . ? C1 C2 H2 120.4 . . ? C3 C2 H2 120.4 . . ? C4 C3 C2 119.6(2) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C3 C4 C5 120.0(2) . . ? C3 C4 H4 120 . . ? C5 C4 H4 120 . . ? N1 C5 N2 120.8(2) . . ? N1 C5 C4 119.0(2) . . ? N2 C5 C4 120.1(2) . . ? N1 C6 H6A 109.5 . . ? N1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? O1 C7 N2 127.07(19) . . ? O1 C7 C8 120.71(19) . . ? N2 C7 C8 112.16(17) . . ? N3 C8 C9 120.17(19) . . ? N3 C8 C7 114.55(17) . . ? C9 C8 C7 125.19(19) . . ? C8 C9 C10 118.9(2) . . ? C8 C9 H9 120.5 . . ? C10 C9 H9 120.5 . . ? C11 C10 C9 120.05(19) . . ? C11 C10 H10 120 . . ? C9 C10 H10 120 . . ? C12 C11 C10 118.6(2) . . ? C12 C11 H11 120.7 . . ? C10 C11 H11 120.7 . . ? N3 C12 C11 120.44(19) . . ? N3 C12 C13 114.44(17) . . ? C11 C12 C13 125.12(19) . . ? O2 C13 N4 126.5(2) . . ? O2 C13 C12 120.74(19) . . ? N4 C13 C12 112.71(17) . . ? N5 C14 N4 120.98(19) . . ? N5 C14 C15 118.5(2) . . ? N4 C14 C15 120.4(2) . . ? C16 C15 C14 121.0(2) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C15 C16 C17 118.9(2) . . ? C15 C16 H16 120.6 . . ? C17 C16 H16 120.6 . . ? C18 C17 C16 119.2(2) . . ? C18 C17 H17 120.4 . . ? C16 C17 H17 120.4 . . ? C17 C18 N5 121.8(2) . . ? C17 C18 H18 119.1 . . ? N5 C18 H18 119.1 . . ? N5 C19 H19A 109.5 . . ? N5 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? N5 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N6 C20 C21 178.6(3) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N7 C22 C23 178.7(3) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N8 C24 C25 179.4(3) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N9 C26 C27 179.5(4) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N10 C28 C29 178.3(4) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C5 N1 C1 120.6(2) . . ? C5 N1 C6 120.50(19) . . ? C1 N1 C6 118.8(2) . . ? C7 N2 C5 120.75(18) . . ? C7 N2 Ru1 115.63(13) . . ? C5 N2 Ru1 123.34(14) . . ? C12 N3 C8 121.76(18) . . ? C12 N3 Ru1 119.29(14) . . ? C8 N3 Ru1 118.94(13) . . ? C13 N4 C14 119.75(17) . . ? C13 N4 Ru1 114.79(13) . . ? C14 N4 Ru1 125.46(14) . . ? C14 N5 C18 120.5(2) . . ? C14 N5 C19 121.61(19) . . ? C18 N5 C19 117.8(2) . . ? C20 N6 Ru1 173.53(19) . . ? C22 N7 Ru1 174.23(18) . . ? C24 N8 Ru1 178.62(19) . . ? F1A P1A F3A 92.1(3) . . ? F1A P1A F6A 90.6(2) . . ? F3A P1A F6A 177.3(3) . . ? F1A P1A F4A 178.5(3) . . ? F3A P1A F4A 87.2(2) . . ? F6A P1A F4A 90.2(3) . . ? F1A P1A F2A 89.0(2) . . ? F3A P1A F2A 88.09(18) . . ? F6A P1A F2A 91.7(2) . . ? F4A P1A F2A 92.3(2) . . ? F1A P1A F5A 89.74(19) . . ? F3A P1A F5A 90.9(2) . . ? F6A P1A F5A 89.3(2) . . ? F4A P1A F5A 88.9(2) . . ? F2A P1A F5A 178.4(3) . . ? F1B P1B F3B 95.4(12) . . ? F1B P1B F4B 174.9(14) . . ? F3B P1B F4B 85.1(10) . . ? F1B P1B F5B 95.0(13) . . ? F3B P1B F5B 90.2(11) . . ? F4B P1B F5B 90.1(12) . . ? F1B P1B F6B 82.0(11) . . ? F3B P1B F6B 176.7(13) . . ? F4B P1B F6B 97.6(12) . . ? F5B P1B F6B 88.0(12) . . ? F1B P1B F2B 91.1(12) . . ? F3B P1B F2B 86.1(8) . . ? F4B P1B F2B 83.8(10) . . ? F5B P1B F2B 173.1(13) . . ? F6B P1B F2B 96.0(10) . . ? F8A P2A F10A 91.2(3) . . ? F8A P2A F12A 92.0(3) . . ? F10A P2A F12A 90.8(2) . . ? F8A P2A F9A 90.5(3) . . ? F10A P2A F9A 89.5(2) . . ? F12A P2A F9A 177.4(3) . . ? F8A P2A F7A 90.7(4) . . ? F10A P2A F7A 178.1(4) . . ? F12A P2A F7A 89.3(2) . . ? F9A P2A F7A 90.3(3) . . ? F8A P2A F11A 178.2(3) . . ? F10A P2A F11A 89.8(2) . . ? F12A P2A F11A 89.5(2) . . ? F9A P2A F11A 87.9(2) . . ? F7A P2A F11A 88.3(3) . . ? F10B P2B F12B 92.5(9) . . ? F10B P2B F11B 91.3(8) . . ? F12B P2B F11B 92.7(8) . . ? F10B P2B F8B 88.5(9) . . ? F12B P2B F8B 87.5(9) . . ? F11B P2B F8B 179.7(12) . . ? F10B P2B F7B 179.0(12) . . ? F12B P2B F7B 87.7(9) . . ? F11B P2B F7B 89.6(10) . . ? F8B P2B F7B 90.6(10) . . ? F10B P2B F9B 89.5(10) . . ? F12B P2B F9B 176.5(11) . . ? F11B P2B F9B 90.1(9) . . ? F8B P2B F9B 89.6(11) . . ? F7B P2B F9B 90.2(10) . . ? N3 Ru1 N7 90.40(7) . . ? N3 Ru1 N8 89.82(7) . . ? N7 Ru1 N8 178.60(7) . . ? N3 Ru1 N6 177.33(7) . . ? N7 Ru1 N6 88.87(7) . . ? N8 Ru1 N6 90.98(7) . . ? N3 Ru1 N2 78.64(7) . . ? N7 Ru1 N2 91.82(7) . . ? N8 Ru1 N2 89.58(7) . . ? N6 Ru1 N2 98.81(7) . . ? N3 Ru1 N4 78.61(7) . . ? N7 Ru1 N4 87.07(7) . . ? N8 Ru1 N4 91.61(7) . . ? N6 Ru1 N4 103.91(7) . . ? N2 Ru1 N4 157.22(7) . . ? 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 C1 C2 1.351(4) . ? C1 N1 1.368(3) . ? C1 H1 0.95 . ? C2 C3 1.384(4) . ? C2 H2 0.95 . ? C3 C4 1.374(3) . ? C3 H3 0.95 . ? C4 C5 1.402(3) . ? C4 H4 0.95 . ? C5 N1 1.344(3) . ? C5 N2 1.395(3) . ? C6 N1 1.460(3) . ? C6 H6A 0.98 . ? C6 H6B 0.98 . ? C6 H6C 0.98 . ? C7 O1 1.237(3) . ? C7 N2 1.348(3) . ? C7 C8 1.512(3) . ? C8 N3 1.345(3) . ? C8 C9 1.384(3) . ? C9 C10 1.389(3) . ? C9 H9 0.95 . ? C10 C11 1.388(3) . ? C10 H10 0.95 . ? C11 C12 1.387(3) . ? C11 H11 0.95 . ? C12 N3 1.342(3) . ? C12 C13 1.500(3) . ? C13 O2 1.229(3) . ? C13 N4 1.361(3) . ? C14 N5 1.357(3) . ? C14 N4 1.380(3) . ? C14 C15 1.398(3) . ? C15 C16 1.372(3) . ? C15 H15 0.95 . ? C16 C17 1.395(4) . ? C16 H16 0.95 . ? C17 C18 1.353(4) . ? C17 H17 0.95 . ? C18 N5 1.364(3) . ? C18 H18 0.95 . ? C19 N5 1.487(3) . ? C19 H19A 0.98 . ? C19 H19B 0.98 . ? C19 H19C 0.98 . ? C20 N6 1.137(3) . ? C20 C21 1.461(3) . ? C21 H21A 0.98 . ? C21 H21B 0.98 . ? C21 H21C 0.98 . ? C22 N7 1.132(3) . ? C22 C23 1.458(3) . ? C23 H23A 0.98 . ? C23 H23B 0.98 . ? C23 H23C 0.98 . ? C24 N8 1.126(3) . ? C24 C25 1.461(3) . ? C25 H25A 0.98 . ? C25 H25B 0.98 . ? C25 H25C 0.98 . ? C26 N9 1.146(4) . ? C26 C27 1.442(4) . ? C27 H27A 0.98 . ? C27 H27B 0.98 . ? C27 H27C 0.98 . ? C28 N10 1.159(4) . ? C28 C29 1.456(5) . ? C29 H29A 0.98 . ? C29 H29B 0.98 . ? C29 H29C 0.98 . ? N2 Ru1 2.1001(17) . ? N3 Ru1 1.9672(17) . ? N4 Ru1 2.1062(17) . ? N6 Ru1 2.0494(18) . ? N7 Ru1 2.0225(18) . ? N8 Ru1 2.0365(17) . ? P1A F1A 1.572(3) . ? P1A F3A 1.580(3) . ? P1A F6A 1.583(3) . ? P1A F4A 1.586(3) . ? P1A F2A 1.591(3) . ? P1A F5A 1.592(3) . ? P1B F1B 1.537(14) . ? P1B F3B 1.544(13) . ? P1B F4B 1.554(14) . ? P1B F5B 1.573(14) . ? P1B F6B 1.589(13) . ? P1B F2B 1.600(13) . ? P2A F8A 1.566(5) . ? P2A F10A 1.590(4) . ? P2A F12A 1.596(3) . ? P2A F9A 1.600(3) . ? P2A F7A 1.603(4) . ? P2A F11A 1.621(4) . ? P2B F10B 1.571(12) . ? P2B F12B 1.579(11) . ? P2B F11B 1.582(11) . ? P2B F8B 1.586(12) . ? P2B F7B 1.587(12) . ? P2B F9B 1.609(12) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 -1.3(4) . . . . ? C1 C2 C3 C4 2.2(4) . . . . ? C2 C3 C4 C5 -1.0(4) . . . . ? C3 C4 C5 N1 -1.1(3) . . . . ? C3 C4 C5 N2 -177.2(2) . . . . ? O1 C7 C8 N3 177.21(19) . . . . ? N2 C7 C8 N3 -0.3(3) . . . . ? O1 C7 C8 C9 0.7(3) . . . . ? N2 C7 C8 C9 -176.75(19) . . . . ? N3 C8 C9 C10 -2.1(3) . . . . ? C7 C8 C9 C10 174.2(2) . . . . ? C8 C9 C10 C11 1.8(3) . . . . ? C9 C10 C11 C12 0.6(3) . . . . ? C10 C11 C12 N3 -2.7(3) . . . . ? C10 C11 C12 C13 176.5(2) . . . . ? N3 C12 C13 O2 173.26(19) . . . . ? C11 C12 C13 O2 -6.0(3) . . . . ? N3 C12 C13 N4 -4.1(3) . . . . ? C11 C12 C13 N4 176.7(2) . . . . ? N5 C14 C15 C16 -2.6(4) . . . . ? N4 C14 C15 C16 -179.3(2) . . . . ? C14 C15 C16 C17 1.0(4) . . . . ? C15 C16 C17 C18 0.5(4) . . . . ? C16 C17 C18 N5 -0.4(4) . . . . ? N2 C5 N1 C1 178.1(2) . . . . ? C4 C5 N1 C1 2.1(3) . . . . ? N2 C5 N1 C6 1.4(3) . . . . ? C4 C5 N1 C6 -174.7(2) . . . . ? C2 C1 N1 C5 -0.9(4) . . . . ? C2 C1 N1 C6 175.9(2) . . . . ? O1 C7 N2 C5 -4.9(3) . . . . ? C8 C7 N2 C5 172.33(18) . . . . ? O1 C7 N2 Ru1 -179.09(17) . . . . ? C8 C7 N2 Ru1 -1.8(2) . . . . ? N1 C5 N2 C7 68.3(3) . . . . ? C4 C5 N2 C7 -115.7(2) . . . . ? N1 C5 N2 Ru1 -118.03(19) . . . . ? C4 C5 N2 Ru1 58.0(3) . . . . ? C11 C12 N3 C8 2.5(3) . . . . ? C13 C12 N3 C8 -176.79(18) . . . . ? C11 C12 N3 Ru1 -176.63(15) . . . . ? C13 C12 N3 Ru1 4.1(2) . . . . ? C9 C8 N3 C12 0.0(3) . . . . ? C7 C8 N3 C12 -176.68(17) . . . . ? C9 C8 N3 Ru1 179.10(15) . . . . ? C7 C8 N3 Ru1 2.4(2) . . . . ? O2 C13 N4 C14 4.6(3) . . . . ? C12 C13 N4 C14 -178.21(18) . . . . ? O2 C13 N4 Ru1 -174.83(18) . . . . ? C12 C13 N4 Ru1 2.4(2) . . . . ? N5 C14 N4 C13 57.9(3) . . . . ? C15 C14 N4 C13 -125.4(2) . . . . ? N5 C14 N4 Ru1 -122.71(19) . . . . ? C15 C14 N4 Ru1 53.9(3) . . . . ? N4 C14 N5 C18 179.39(19) . . . . ? C15 C14 N5 C18 2.7(3) . . . . ? N4 C14 N5 C19 2.8(3) . . . . ? C15 C14 N5 C19 -173.9(2) . . . . ? C17 C18 N5 C14 -1.3(3) . . . . ? C17 C18 N5 C19 175.5(2) . . . . ?