#------------------------------------------------------------------------------ #$Date: 2020-08-06 16:30:27 +0300 (Thu, 06 Aug 2020) $ #$Revision: 254933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557955.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_1557955 loop_ _publ_author_name 'Meza-Chincha, Ana-Lucia' 'Lindner, Joachim O.' 'Schindler, Dorothee' 'Schmidt, David' 'Krause, Ana-Maria' 'R\"ohr, Merle I. S.' 'Mitri\'c, Roland' 'W\"urthner, Frank' _publ_section_title ; Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation ; _journal_issue 29 _journal_name_full 'Chemical Science' _journal_page_first 7654 _journal_paper_doi 10.1039/D0SC01097A _journal_volume 11 _journal_year 2020 _chemical_formula_moiety 'C84 H48 F6 N12 O12 Ru3, 3(C H4 O), 8.666(H2 O)' _chemical_formula_sum 'C87 H77.33 F6 N12 O23.67 Ru3' _chemical_formula_weight 2086.81 _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-02-20 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 23.4927(5) _cell_length_b 23.4927(5) _cell_length_c 32.5166(7) _cell_measurement_reflns_used 9694 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 72.37 _cell_measurement_theta_min 3.48 _cell_volume 15541.8(6) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type Bruker-Kappa-D8Quest_Photon100 _diffrn_measurement_method omega_and_phi_scan _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0409 _diffrn_reflns_av_unetI/netI 0.0217 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 52149 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.421 _diffrn_reflns_theta_min 2.562 _diffrn_source Cu/K(alpha)_ImuS_Microsource _exptl_absorpt_coefficient_mu 4.194 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.6041 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details Bruker-SADABS _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.338 _exptl_crystal_description block _exptl_crystal_F_000 6352 _exptl_crystal_size_max 0.143 _exptl_crystal_size_mid 0.118 _exptl_crystal_size_min 0.094 _refine_diff_density_max 1.031 _refine_diff_density_min -0.424 _refine_diff_density_rms 0.124 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.157 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 452 _refine_ls_number_reflns 6849 _refine_ls_number_restraints 24 _refine_ls_restrained_S_all 1.155 _refine_ls_R_factor_all 0.0395 _refine_ls_R_factor_gt 0.0385 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+89.4518P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1171 _refine_ls_wR_factor_ref 0.1181 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6705 _reflns_number_total 6849 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc01097a2.cif _cod_data_source_block 508_ALM_MC3_mF _cod_depositor_comments 'Adding full bibliography for 1557955--1557956.cif.' _cod_original_cell_volume 15541.8(7) _cod_database_code 1557955 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.585 _shelx_estimated_absorpt_t_max 0.694 _shelx_res_file ; 508_ALM_MC3_mF.res created by SHELXL-2014/7 TITL fertig in R-3 CELL 1.54178 23.49270 23.49270 32.51660 90.0000 90.0000 120.0000 ZERR 6.00 0.00050 0.00050 0.00070 0.0000 0.0000 0.0000 LATT 3 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SFAC C H N O F Ru UNIT 522 463.999 72 141.999 36 18 DFIX 0.9584 0.001 O42 H42a O42 H42b DFIX 1.515 0.001 H42a H42b DFIX 0.9584 0.001 O43 H43a O43 H43b DFIX 1.515 0.001 H43a H43b DFIX 0.9584 0.001 O44 H44a O44 H44b DFIX 1.515 0.001 H44a H44b DFIX 0.9584 0.001 O45 H45a O45 H45b DFIX 1.515 0.001 H45a H45b DFIX 0.9584 0.001 O46 H46 O46 H42c DFIX 1.515 0.001 H46 H42c DFIX 0.9584 0.001 O47 H47a O47 H47b DFIX 1.515 0.001 H47a H47b DFIX 0.9584 0.001 O48 H48a O48 H48b DFIX 1.515 0.001 H48a H48b DFIX 0.9584 0.001 O49 H49a O49 H49b DFIX 1.515 0.001 H49a H49b L.S. 10 PLAN 10 TEMP -173.15 LIST 4 BOND $H DAMP fmap -2 acta CONF MORE -1 size 0.094 0.118 0.143 TWIN -1 -1 0 0 1 0 0 0 -1 2 WGHT 0.063400 89.451805 BASF 0.53720 FVAR 0.02883 RU1 6 0.327972 0.367706 0.421821 11.00000 0.01706 0.01445 = 0.02326 -0.00105 -0.00192 0.00798 F1 5 0.551650 0.404709 0.491485 11.00000 0.03051 0.03331 = 0.05139 0.00855 -0.01207 0.01596 F2 5 0.811404 0.922699 0.342353 11.00000 0.02557 0.02958 = 0.05449 0.00998 0.02275 0.01229 O1 4 0.244055 0.366341 0.534190 11.00000 0.03195 0.04449 = 0.03087 -0.00649 -0.00013 0.02453 O2 4 0.295766 0.403233 0.474301 11.00000 0.02217 0.02361 = 0.02711 -0.00377 0.00098 0.01175 O3 4 0.364695 0.423245 0.364921 11.00000 0.02206 0.02131 = 0.02729 0.00536 -0.00294 0.00716 O4 4 0.422438 0.424523 0.309781 11.00000 0.03165 0.03050 = 0.03035 0.00614 0.00325 0.00700 N1 3 0.424874 0.420858 0.442302 11.00000 0.01964 0.01735 = 0.02502 -0.00191 -0.00073 0.00849 N2 3 0.673616 0.906288 0.399009 11.00000 0.01505 0.02066 = 0.02257 -0.00346 -0.00223 0.00748 N3 3 0.297962 0.295181 0.460498 11.00000 0.02128 0.01925 = 0.02319 -0.00079 -0.00387 0.00970 N4 3 0.352593 0.312998 0.390740 11.00000 0.02008 0.02267 = 0.02176 -0.00491 -0.00191 0.01036 C1 1 0.456263 0.394014 0.462418 11.00000 0.02447 0.02065 = 0.02643 0.00018 -0.00085 0.01096 AFIX 43 H1 2 0.433193 0.348986 0.470143 11.00000 -1.20000 AFIX 0 C2 1 0.522093 0.432805 0.471554 11.00000 0.03059 0.02957 = 0.02797 0.00184 -0.00452 0.01879 C3 1 0.557926 0.498527 0.461290 11.00000 0.01847 0.02655 = 0.03087 -0.00334 -0.00383 0.01082 AFIX 43 H3 2 0.603141 0.524312 0.468215 11.00000 -1.20000 AFIX 0 C4 1 0.525283 0.525770 0.440339 11.00000 0.02530 0.02171 = 0.02317 -0.00554 -0.00280 0.01400 C5 1 0.458548 0.484793 0.431505 11.00000 0.01975 0.01847 = 0.02900 -0.00214 -0.00215 0.01238 AFIX 43 H5 2 0.435941 0.502857 0.417246 11.00000 -1.20000 AFIX 0 C6 1 0.559790 0.595333 0.426937 11.00000 0.02059 0.02190 = 0.02890 -0.00796 -0.00460 0.00859 C7 1 0.526222 0.629966 0.421903 11.00000 0.01662 0.02172 = 0.04060 -0.00172 -0.00238 0.00735 AFIX 43 H7 2 0.480111 0.608131 0.426420 11.00000 -1.20000 AFIX 0 C8 1 0.559054 0.695809 0.410402 11.00000 0.01734 0.02297 = 0.04317 0.00142 0.00054 0.01082 AFIX 43 H8 2 0.535377 0.718596 0.407524 11.00000 -1.20000 AFIX 0 C9 1 0.626911 0.627536 0.419057 11.00000 0.02172 0.02458 = 0.02893 -0.00712 -0.00569 0.01233 AFIX 43 H9 2 0.650410 0.604543 0.421766 11.00000 -1.20000 AFIX 0 C11 1 0.730440 0.932897 0.377687 11.00000 0.02081 0.01965 = 0.02685 -0.00195 -0.00113 0.00740 AFIX 43 H11 2 0.753821 0.978753 0.372186 11.00000 -1.20000 AFIX 0 C12 1 0.754409 0.893982 0.363994 11.00000 0.01691 0.02640 = 0.03055 0.00123 0.00595 0.00934 C13 1 0.723068 0.827219 0.370569 11.00000 0.02302 0.02048 = 0.03069 -0.00185 0.00204 0.01144 AFIX 43 H13 2 0.740682 0.801198 0.360621 11.00000 -1.20000 AFIX 0 C14 1 0.664010 0.799450 0.392606 11.00000 0.02063 0.02260 = 0.02553 -0.00330 -0.00512 0.01133 C15 1 0.642357 0.841621 0.406212 11.00000 0.01506 0.02157 = 0.02669 0.00019 0.00117 0.00662 AFIX 43 H15 2 0.602736 0.823196 0.421639 11.00000 -1.20000 AFIX 0 C16 1 0.627196 0.728821 0.403010 11.00000 0.01992 0.02108 = 0.02302 -0.00274 0.00036 0.00902 C17 1 0.659983 0.693438 0.407192 11.00000 0.01721 0.02339 = 0.02867 -0.00296 -0.00062 0.00884 AFIX 43 H17 2 0.705846 0.714659 0.401846 11.00000 -1.20000 AFIX 0 C21 1 0.267732 0.359314 0.502275 11.00000 0.01757 0.03617 = 0.02718 -0.00645 -0.00542 0.01548 C22 1 0.265595 0.294572 0.494952 11.00000 0.01757 0.02690 = 0.02341 0.00129 -0.00031 0.00794 C23 1 0.235818 0.238721 0.518786 11.00000 0.02784 0.03486 = 0.02673 0.00400 0.00307 0.01576 AFIX 43 H23 2 0.212433 0.237422 0.542934 11.00000 -1.20000 AFIX 0 C24 1 0.240403 0.184004 0.507040 11.00000 0.03890 0.03275 = 0.03586 0.01382 0.00621 0.01693 AFIX 43 H24 2 0.219562 0.145070 0.523138 11.00000 -1.20000 AFIX 0 C25 1 0.275194 0.186020 0.472001 11.00000 0.03822 0.02774 = 0.03525 0.00574 0.00007 0.01993 AFIX 43 H25 2 0.279326 0.149224 0.464348 11.00000 -1.20000 AFIX 0 C26 1 0.303939 0.243137 0.448278 11.00000 0.02823 0.02185 = 0.02598 -0.00115 -0.00210 0.01467 C27 1 0.340610 0.255656 0.409427 11.00000 0.02612 0.01753 = 0.02305 -0.00128 -0.00592 0.01033 C28 1 0.365437 0.219447 0.391371 11.00000 0.03854 0.02443 = 0.03268 -0.00244 -0.00292 0.01907 AFIX 43 H28 2 0.358465 0.179835 0.403753 11.00000 -1.20000 AFIX 0 C29 1 0.400546 0.241336 0.355102 11.00000 0.03957 0.03580 = 0.03409 -0.00621 0.00350 0.02355 AFIX 43 H29 2 0.416978 0.216095 0.342314 11.00000 -1.20000 AFIX 0 C30 1 0.412064 0.299786 0.337154 11.00000 0.03355 0.03637 = 0.02852 -0.00268 0.00216 0.01722 AFIX 43 H30 2 0.436767 0.315159 0.312458 11.00000 -1.20000 AFIX 0 C31 1 0.386639 0.335305 0.356135 11.00000 0.01972 0.02613 = 0.02532 -0.00186 -0.00294 0.00817 C32 1 0.391896 0.398961 0.342135 11.00000 0.01687 0.02912 = 0.02459 -0.00133 -0.00477 0.00671 O41 4 0.402140 0.517059 0.275225 11.00000 0.07771 0.06837 = 0.06605 0.02297 0.01147 0.04740 AFIX 83 H41 2 0.409038 0.488763 0.286302 11.00000 -1.50000 AFIX 0 C41 1 0.415004 0.567142 0.303745 11.00000 0.12888 0.04120 = 0.15609 0.00351 0.03441 0.04034 AFIX 137 H41A 2 0.384302 0.548721 0.326862 11.00000 -1.50000 H41B 2 0.409493 0.601450 0.290351 11.00000 -1.50000 H41C 2 0.460174 0.586133 0.313884 11.00000 -1.50000 AFIX 0 O48 4 0.131521 0.040135 0.543293 10.33333 0.07187 H48A 2 0.124867 0.060094 0.519452 10.33333 -1.50000 H48B 2 0.094427 0.029593 0.560515 10.33333 -1.50000 O47 4 0.128531 0.041079 0.449495 10.33333 0.07014 H47A 2 0.105567 0.026891 0.475156 10.33333 -1.50000 H47B 2 0.103420 0.005398 0.430982 10.33333 -1.50000 PART -1 O49 4 0.318718 0.618219 0.483578 10.22222 0.07414 H49A 2 0.333862 0.663264 0.490357 10.22222 -1.50000 H49B 2 0.286015 0.607900 0.462816 10.22222 -1.50000 PART 0 part 1 O42 4 0.329484 0.541415 0.413526 10.66666 0.04432 H42A 2 0.331039 0.553746 0.441775 10.66666 -1.50000 H42B 2 0.369226 0.576058 0.401843 10.66666 -1.50000 part 2 O46 4 0.271657 0.544386 0.459702 10.33333 0.06958 H46 2 0.269312 0.528458 0.487143 10.33333 -1.50000 H42C 2 0.312262 0.550135 0.449083 10.33333 -1.50000 O43 4 0.421798 0.619435 0.613878 10.33333 0.04622 H43A 2 0.396183 0.616088 0.637652 10.33333 -1.50000 H43B 2 0.422758 0.654301 0.598030 10.33333 -1.50000 O44 4 0.216115 0.467100 0.526068 10.33333 0.05025 H44A 2 0.253509 0.490494 0.543668 10.33333 -1.50000 H44B 2 0.200832 0.421675 0.531728 10.33333 -1.50000 O45 4 0.306741 0.513273 0.580309 10.33333 0.07030 H45A 2 0.328035 0.548403 0.599761 10.33333 -1.50000 H45B 2 0.313909 0.479246 0.590809 10.33333 -1.50000 part 0 HKLF 4 REM fertig in R-3 REM R1 = 0.0385 for 6705 Fo > 4sig(Fo) and 0.0395 for all 6849 data REM 452 parameters refined using 24 restraints END WGHT 0.0634 89.4315 REM Highest difference peak 1.031, deepest hole -0.424, 1-sigma level 0.124 Q1 1 0.2691 0.5212 0.5099 11.00000 0.05 0.90 Q2 1 0.4094 0.6401 0.6119 11.00000 0.05 0.85 Q3 1 0.2615 0.5144 0.5556 11.00000 0.05 0.82 Q4 1 0.1908 0.4469 0.5141 11.00000 0.05 0.78 Q5 1 0.3355 0.5421 0.3962 11.00000 0.05 0.72 Q6 1 0.3896 0.6692 0.3826 11.00000 0.05 0.71 Q7 1 0.4052 0.5839 0.3322 11.00000 0.05 0.70 Q8 1 0.4038 0.6384 0.6549 11.00000 0.05 0.70 Q9 1 0.2764 0.6129 0.4429 11.00000 0.05 0.68 Q10 1 0.2892 0.4991 0.5519 11.00000 0.05 0.65 ; _shelx_res_checksum 76965 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.32797(2) 0.36771(2) 0.42182(2) 0.01821(10) Uani 1 1 d . . . . . F1 F 0.55165(15) 0.40471(15) 0.49148(10) 0.0384(7) Uani 1 1 d . . . . . F2 F 0.81140(15) 0.92270(14) 0.34235(10) 0.0372(7) Uani 1 1 d . . . . . O1 O 0.24406(18) 0.3663(2) 0.53419(11) 0.0334(8) Uani 1 1 d . . . . . O2 O 0.29577(16) 0.40323(16) 0.47430(9) 0.0242(6) Uani 1 1 d . . . . . O3 O 0.36469(16) 0.42324(15) 0.36492(10) 0.0252(7) Uani 1 1 d . . . . . O4 O 0.42244(18) 0.42452(17) 0.30978(11) 0.0346(8) Uani 1 1 d . . . . . N1 N 0.42487(18) 0.42086(18) 0.44230(12) 0.0210(7) Uani 1 1 d . . . . . N2 N 0.67362(18) 0.90629(18) 0.39901(11) 0.0201(7) Uani 1 1 d . . . . . N3 N 0.29796(19) 0.29518(18) 0.46050(11) 0.0214(7) Uani 1 1 d . . . . . N4 N 0.35259(19) 0.31300(19) 0.39074(11) 0.0217(7) Uani 1 1 d . . . . . C1 C 0.4563(2) 0.3940(2) 0.46242(14) 0.0240(9) Uani 1 1 d . . . . . H1 H 0.4332 0.3490 0.4701 0.029 Uiso 1 1 calc R U . . . C2 C 0.5221(3) 0.4328(3) 0.47155(15) 0.0277(10) Uani 1 1 d . . . . . C3 C 0.5579(2) 0.4985(2) 0.46129(14) 0.0255(9) Uani 1 1 d . . . . . H3 H 0.6031 0.5243 0.4682 0.031 Uiso 1 1 calc R U . . . C4 C 0.5253(2) 0.5258(2) 0.44034(14) 0.0224(9) Uani 1 1 d . . . . . C5 C 0.4585(2) 0.4848(2) 0.43150(14) 0.0212(9) Uani 1 1 d . . . . . H5 H 0.4359 0.5029 0.4172 0.025 Uiso 1 1 calc R U . . . C6 C 0.5598(2) 0.5953(2) 0.42694(15) 0.0247(9) Uani 1 1 d . . . . . C7 C 0.5262(2) 0.6300(2) 0.42190(16) 0.0273(10) Uani 1 1 d . . . . . H7 H 0.4801 0.6081 0.4264 0.033 Uiso 1 1 calc R U . . . C8 C 0.5591(2) 0.6958(2) 0.41040(16) 0.0275(10) Uani 1 1 d . . . . . H8 H 0.5354 0.7186 0.4075 0.033 Uiso 1 1 calc R U . . . C9 C 0.6269(2) 0.6275(2) 0.41906(14) 0.0247(9) Uani 1 1 d . . . . . H9 H 0.6504 0.6045 0.4218 0.030 Uiso 1 1 calc R U . . . C11 C 0.7304(2) 0.9329(2) 0.37769(14) 0.0236(9) Uani 1 1 d . . . . . H11 H 0.7538 0.9788 0.3722 0.028 Uiso 1 1 calc R U . . . C12 C 0.7544(2) 0.8940(2) 0.36399(15) 0.0253(9) Uani 1 1 d . . . . . C13 C 0.7231(2) 0.8272(2) 0.37057(14) 0.0245(9) Uani 1 1 d . . . . . H13 H 0.7407 0.8012 0.3606 0.029 Uiso 1 1 calc R U . . . C14 C 0.6640(2) 0.7994(2) 0.39261(14) 0.0227(9) Uani 1 1 d . . . . . C15 C 0.6424(2) 0.8416(2) 0.40621(14) 0.0222(9) Uani 1 1 d . . . . . H15 H 0.6027 0.8232 0.4216 0.027 Uiso 1 1 calc R U . . . C16 C 0.6272(2) 0.7288(2) 0.40301(14) 0.0219(9) Uani 1 1 d . . . . . C17 C 0.6600(2) 0.6934(2) 0.40719(14) 0.0237(9) Uani 1 1 d . . . . . H17 H 0.7058 0.7147 0.4018 0.028 Uiso 1 1 calc R U . . . C21 C 0.2677(2) 0.3593(3) 0.50227(14) 0.0261(10) Uani 1 1 d . . . . . C22 C 0.2656(2) 0.2946(2) 0.49495(14) 0.0240(9) Uani 1 1 d . . . . . C23 C 0.2358(3) 0.2387(3) 0.51879(15) 0.0298(10) Uani 1 1 d . . . . . H23 H 0.2124 0.2374 0.5429 0.036 Uiso 1 1 calc R U . . . C24 C 0.2404(3) 0.1840(3) 0.50704(16) 0.0363(11) Uani 1 1 d . . . . . H24 H 0.2196 0.1451 0.5231 0.044 Uiso 1 1 calc R U . . . C25 C 0.2752(3) 0.1860(3) 0.47200(17) 0.0322(11) Uani 1 1 d . . . . . H25 H 0.2793 0.1492 0.4643 0.039 Uiso 1 1 calc R U . . . C26 C 0.3039(2) 0.2431(2) 0.44828(14) 0.0244(9) Uani 1 1 d . . . . . C27 C 0.3406(3) 0.2557(2) 0.40943(14) 0.0225(9) Uani 1 1 d . . . . . C28 C 0.3654(3) 0.2194(2) 0.39137(16) 0.0304(10) Uani 1 1 d . . . . . H28 H 0.3585 0.1798 0.4038 0.036 Uiso 1 1 calc R U . . . C29 C 0.4005(3) 0.2413(3) 0.35510(17) 0.0344(12) Uani 1 1 d . . . . . H29 H 0.4170 0.2161 0.3423 0.041 Uiso 1 1 calc R U . . . C30 C 0.4121(3) 0.2998(3) 0.33715(15) 0.0329(11) Uani 1 1 d . . . . . H30 H 0.4368 0.3152 0.3125 0.040 Uiso 1 1 calc R U . . . C31 C 0.3866(2) 0.3353(2) 0.35613(14) 0.0252(9) Uani 1 1 d . . . . . C32 C 0.3919(2) 0.3990(2) 0.34213(14) 0.0257(9) Uani 1 1 d . . . . . O41 O 0.4021(3) 0.5171(3) 0.27522(16) 0.0659(14) Uani 1 1 d . . . . . H41 H 0.4090 0.4888 0.2863 0.099 Uiso 1 1 calc R U . . . C41 C 0.4150(6) 0.5671(5) 0.3037(4) 0.110(4) Uani 1 1 d . . . . . H41A H 0.3843 0.5487 0.3269 0.165 Uiso 1 1 calc R U . . . H41B H 0.4095 0.6014 0.2904 0.165 Uiso 1 1 calc R U . . . H41C H 0.4602 0.5861 0.3139 0.165 Uiso 1 1 calc R U . . . O48 O 0.1315(8) 0.0401(8) 0.5433(5) 0.072(5) Uiso 0.3333 1 d D . P . . H48A H 0.125(2) 0.060(2) 0.5195(8) 0.108 Uiso 0.3333 1 d D U P . . H48B H 0.0944(14) 0.030(3) 0.5605(9) 0.108 Uiso 0.3333 1 d D U P . . O47 O 0.1285(8) 0.0411(8) 0.4495(5) 0.070(4) Uiso 0.3333 1 d D . P . . H47A H 0.106(3) 0.027(3) 0.4752(7) 0.105 Uiso 0.3333 1 d D U P . . H47B H 0.103(4) 0.0054(18) 0.4310(8) 0.105 Uiso 0.3333 1 d D U P . . O49 O 0.3187(11) 0.6182(9) 0.4836(7) 0.074(7) Uiso 0.2222 1 d D . P A -1 H49A H 0.334(3) 0.6633(11) 0.4904(15) 0.111 Uiso 0.2222 1 d D U P B -1 H49B H 0.2860(17) 0.608(3) 0.4628(10) 0.111 Uiso 0.2222 1 d D U P C -1 O42 O 0.3295(3) 0.5414(3) 0.4135(2) 0.0443(14) Uiso 0.6667 1 d D . P D 1 H42A H 0.331(2) 0.554(2) 0.4418(6) 0.066 Uiso 0.6667 1 d D U P E 1 H42B H 0.3692(16) 0.576(2) 0.4018(10) 0.066 Uiso 0.6667 1 d D U P F 1 O46 O 0.2717(8) 0.5444(8) 0.4597(5) 0.070(4) Uiso 0.3333 1 d D . P G 2 H46 H 0.269(2) 0.528(3) 0.4871(7) 0.104 Uiso 0.3333 1 d D U P H 2 H42C H 0.3123(12) 0.550(3) 0.4491(11) 0.104 Uiso 0.3333 1 d D U P I 2 O43 O 0.4218(6) 0.6194(6) 0.6139(4) 0.046(3) Uiso 0.3333 1 d D . P J 2 H43A H 0.3962(19) 0.616(2) 0.6377(7) 0.069 Uiso 0.3333 1 d D U P K 2 H43B H 0.423(3) 0.6543(14) 0.5980(9) 0.069 Uiso 0.3333 1 d D U P L 2 O44 O 0.2161(6) 0.4671(6) 0.5261(4) 0.050(3) Uiso 0.3333 1 d D . P M 2 H44A H 0.2535(17) 0.4905(19) 0.5437(13) 0.075 Uiso 0.3333 1 d D U P N 2 H44B H 0.201(4) 0.4217(7) 0.532(3) 0.075 Uiso 0.3333 1 d D U P O 2 O45 O 0.3067(8) 0.5133(7) 0.5803(5) 0.070(4) Uiso 0.3333 1 d D . P P 2 H45A H 0.328(3) 0.5484(11) 0.5998(10) 0.105 Uiso 0.3333 1 d D U P Q 2 H45B H 0.3139(19) 0.4792(10) 0.5908(19) 0.105 Uiso 0.3333 1 d D U P R 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01706(17) 0.01445(16) 0.02326(15) -0.00105(12) -0.00192(13) 0.00798(13) F1 0.0305(16) 0.0333(15) 0.0514(18) 0.0086(13) -0.0121(14) 0.0160(13) F2 0.0256(15) 0.0296(15) 0.0545(18) 0.0100(13) 0.0227(14) 0.0123(13) O1 0.0319(19) 0.044(2) 0.0309(18) -0.0065(15) -0.0001(15) 0.0245(17) O2 0.0222(16) 0.0236(16) 0.0271(15) -0.0038(14) 0.0010(13) 0.0118(14) O3 0.0221(16) 0.0213(15) 0.0273(16) 0.0054(12) -0.0029(13) 0.0072(14) O4 0.0317(19) 0.0305(18) 0.0303(18) 0.0061(14) 0.0033(15) 0.0070(16) N1 0.0196(18) 0.0173(17) 0.0250(18) -0.0019(14) -0.0007(14) 0.0085(15) N2 0.0150(17) 0.0207(18) 0.0226(18) -0.0035(14) -0.0022(14) 0.0075(15) N3 0.0213(18) 0.0192(18) 0.0232(17) -0.0008(14) -0.0039(14) 0.0097(15) N4 0.0201(17) 0.0227(18) 0.0218(18) -0.0049(14) -0.0019(14) 0.0104(16) C1 0.024(2) 0.021(2) 0.026(2) 0.0002(17) -0.0008(18) 0.0110(19) C2 0.031(3) 0.030(2) 0.028(2) 0.0018(19) -0.005(2) 0.019(2) C3 0.018(2) 0.027(2) 0.031(2) -0.0033(18) -0.0038(17) 0.0108(19) C4 0.025(2) 0.022(2) 0.023(2) -0.0055(17) -0.0028(17) 0.0140(19) C5 0.020(2) 0.018(2) 0.029(2) -0.0021(17) -0.0022(17) 0.0124(17) C6 0.021(2) 0.022(2) 0.029(2) -0.0080(18) -0.0046(17) 0.0086(18) C7 0.017(2) 0.022(2) 0.041(3) -0.0017(19) -0.0024(18) 0.0074(18) C8 0.017(2) 0.023(2) 0.043(3) 0.0014(19) 0.0005(19) 0.0108(19) C9 0.022(2) 0.025(2) 0.029(2) -0.0071(18) -0.0057(18) 0.0123(19) C11 0.021(2) 0.020(2) 0.027(2) -0.0019(17) -0.0011(17) 0.0074(18) C12 0.017(2) 0.026(2) 0.031(2) 0.0012(18) 0.0059(18) 0.0093(18) C13 0.023(2) 0.020(2) 0.031(2) -0.0018(17) 0.0020(18) 0.0114(18) C14 0.021(2) 0.023(2) 0.026(2) -0.0033(17) -0.0051(17) 0.0113(19) C15 0.015(2) 0.022(2) 0.027(2) 0.0002(17) 0.0012(16) 0.0066(17) C16 0.020(2) 0.021(2) 0.023(2) -0.0027(17) 0.0004(17) 0.0090(18) C17 0.017(2) 0.023(2) 0.029(2) -0.0030(18) -0.0006(17) 0.0088(18) C21 0.018(2) 0.036(3) 0.027(2) -0.006(2) -0.0054(18) 0.015(2) C22 0.018(2) 0.027(2) 0.023(2) 0.0013(17) -0.0003(16) 0.0079(18) C23 0.028(2) 0.035(3) 0.027(2) 0.004(2) 0.0031(19) 0.016(2) C24 0.039(3) 0.033(3) 0.036(3) 0.014(2) 0.006(2) 0.017(2) C25 0.038(3) 0.028(3) 0.035(3) 0.006(2) 0.000(2) 0.020(2) C26 0.028(2) 0.022(2) 0.026(2) -0.0011(18) -0.0021(18) 0.0147(19) C27 0.026(3) 0.018(2) 0.023(2) -0.0013(17) -0.0059(17) 0.0103(18) C28 0.039(3) 0.024(2) 0.033(2) -0.0024(19) -0.003(2) 0.019(2) C29 0.040(3) 0.036(3) 0.034(3) -0.006(2) 0.004(2) 0.024(2) C30 0.034(3) 0.036(3) 0.029(2) -0.003(2) 0.002(2) 0.017(2) C31 0.020(2) 0.026(2) 0.025(2) -0.0019(18) -0.0029(17) 0.0082(18) C32 0.017(2) 0.029(2) 0.025(2) -0.0013(18) -0.0048(16) 0.0067(19) O41 0.078(4) 0.068(3) 0.066(3) 0.023(3) 0.011(3) 0.047(3) C41 0.129(10) 0.041(5) 0.156(11) 0.004(6) 0.034(8) 0.040(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 '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 Ru1 N3 81.59(16) . . ? N4 Ru1 N2 96.49(15) . 3_565 ? N3 Ru1 N2 89.29(15) . 3_565 ? N4 Ru1 N1 88.00(16) . . ? N3 Ru1 N1 97.31(15) . . ? N2 Ru1 N1 172.51(14) 3_565 . ? N4 Ru1 O3 78.11(15) . . ? N3 Ru1 O3 159.36(14) . . ? N2 Ru1 O3 89.32(13) 3_565 . ? N1 Ru1 O3 85.74(14) . . ? N4 Ru1 O2 158.84(14) . . ? N3 Ru1 O2 77.72(14) . . ? N2 Ru1 O2 87.68(14) 3_565 . ? N1 Ru1 O2 90.27(14) . . ? O3 Ru1 O2 122.79(12) . . ? C21 O2 Ru1 112.4(3) . . ? C32 O3 Ru1 111.1(3) . . ? C5 N1 C1 119.5(4) . . ? C5 N1 Ru1 116.2(3) . . ? C1 N1 Ru1 124.1(3) . . ? C15 N2 C11 118.1(4) . . ? C15 N2 Ru1 118.1(3) . 2_665 ? C11 N2 Ru1 123.8(3) . 2_665 ? C22 N3 C26 123.0(4) . . ? C22 N3 Ru1 120.1(3) . . ? C26 N3 Ru1 116.4(3) . . ? C31 N4 C27 123.4(4) . . ? C31 N4 Ru1 120.1(3) . . ? C27 N4 Ru1 115.9(3) . . ? N1 C1 C2 119.2(4) . . ? N1 C1 H1 120.4 . . ? C2 C1 H1 120.4 . . ? F1 C2 C1 117.7(4) . . ? F1 C2 C3 119.4(4) . . ? C1 C2 C3 122.9(4) . . ? C2 C3 C4 117.6(4) . . ? C2 C3 H3 121.2 . . ? C4 C3 H3 121.2 . . ? C3 C4 C5 117.9(4) . . ? C3 C4 C6 121.7(4) . . ? C5 C4 C6 120.4(4) . . ? N1 C5 C4 123.0(4) . . ? N1 C5 H5 118.5 . . ? C4 C5 H5 118.5 . . ? C9 C6 C7 118.6(4) . . ? C9 C6 C4 120.1(4) . . ? C7 C6 C4 121.3(4) . . ? C8 C7 C6 121.2(5) . . ? C8 C7 H7 119.4 . . ? C6 C7 H7 119.4 . . ? C7 C8 C16 120.3(4) . . ? C7 C8 H8 119.9 . . ? C16 C8 H8 119.9 . . ? C6 C9 C17 120.4(4) . . ? C6 C9 H9 119.8 . . ? C17 C9 H9 119.8 . . ? N2 C11 C12 120.1(4) . . ? N2 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? F2 C12 C11 118.1(4) . . ? F2 C12 C13 118.7(4) . . ? C11 C12 C13 123.2(4) . . ? C12 C13 C14 116.8(4) . . ? C12 C13 H13 121.6 . . ? C14 C13 H13 121.6 . . ? C15 C14 C13 117.4(4) . . ? C15 C14 C16 120.6(4) . . ? C13 C14 C16 121.9(4) . . ? N2 C15 C14 124.4(4) . . ? N2 C15 H15 117.8 . . ? C14 C15 H15 117.8 . . ? C17 C16 C8 118.0(4) . . ? C17 C16 C14 120.3(4) . . ? C8 C16 C14 121.6(4) . . ? C16 C17 C9 121.4(4) . . ? C16 C17 H17 119.3 . . ? C9 C17 H17 119.3 . . ? O1 C21 O2 125.2(5) . . ? O1 C21 C22 118.6(5) . . ? O2 C21 C22 116.2(4) . . ? N3 C22 C23 119.5(4) . . ? N3 C22 C21 112.6(4) . . ? C23 C22 C21 127.9(4) . . ? C22 C23 C24 119.2(5) . . ? C22 C23 H23 120.4 . . ? C24 C23 H23 120.4 . . ? C25 C24 C23 120.5(5) . . ? C25 C24 H24 119.7 . . ? C23 C24 H24 119.7 . . ? C24 C25 C26 118.7(5) . . ? C24 C25 H25 120.7 . . ? C26 C25 H25 120.7 . . ? N3 C26 C25 119.1(4) . . ? N3 C26 C27 112.6(4) . . ? C25 C26 C27 128.3(4) . . ? N4 C27 C28 118.3(4) . . ? N4 C27 C26 112.8(4) . . ? C28 C27 C26 128.8(4) . . ? C27 C28 C29 119.4(5) . . ? C27 C28 H28 120.3 . . ? C29 C28 H28 120.3 . . ? C28 C29 C30 120.8(5) . . ? C28 C29 H29 119.6 . . ? C30 C29 H29 119.6 . . ? C29 C30 C31 118.5(5) . . ? C29 C30 H30 120.7 . . ? C31 C30 H30 120.7 . . ? N4 C31 C30 119.6(5) . . ? N4 C31 C32 112.5(4) . . ? C30 C31 C32 127.9(4) . . ? O4 C32 O3 124.6(5) . . ? O4 C32 C31 118.4(4) . . ? O3 C32 C31 117.0(4) . . ? C41 O41 H41 109.5 . . ? O41 C41 H41A 109.5 . . ? O41 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? O41 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? H48A O48 H48B 104.44(15) . . ? H47A O47 H47B 104.44(15) . . ? H49A O49 H49B 104.44(15) . . ? H42A O42 H42B 104.45(15) . . ? H46 O46 H42C 104.43(15) . . ? H43A O43 H43B 104.44(15) . . ? H44A O44 H44B 104.45(15) . . ? H45A O45 H45B 104.44(15) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N4 1.937(4) . ? Ru1 N3 1.944(4) . ? Ru1 N2 2.081(4) 3_565 ? Ru1 N1 2.084(4) . ? Ru1 O3 2.178(3) . ? Ru1 O2 2.194(3) . ? F1 C2 1.340(6) . ? F2 C12 1.356(5) . ? O1 C21 1.227(6) . ? O2 C21 1.283(6) . ? O3 C32 1.283(6) . ? O4 C32 1.246(6) . ? N1 C5 1.348(6) . ? N1 C1 1.354(6) . ? N2 C15 1.337(6) . ? N2 C11 1.349(6) . ? N2 Ru1 2.081(4) 2_665 ? N3 C22 1.350(6) . ? N3 C26 1.358(6) . ? N4 C31 1.327(6) . ? N4 C27 1.373(6) . ? C1 C2 1.379(7) . ? C1 H1 0.9500 . ? C2 C3 1.380(7) . ? C3 C4 1.397(7) . ? C3 H3 0.9500 . ? C4 C5 1.399(6) . ? C4 C6 1.481(7) . ? C5 H5 0.9500 . ? C6 C9 1.390(6) . ? C6 C7 1.397(7) . ? C7 C8 1.391(6) . ? C7 H7 0.9500 . ? C8 C16 1.407(6) . ? C8 H8 0.9500 . ? C9 C17 1.395(6) . ? C9 H9 0.9500 . ? C11 C12 1.366(7) . ? C11 H11 0.9500 . ? C12 C13 1.376(7) . ? C13 C14 1.400(7) . ? C13 H13 0.9500 . ? C14 C15 1.393(6) . ? C14 C16 1.477(6) . ? C15 H15 0.9500 . ? C16 C17 1.394(7) . ? C17 H17 0.9500 . ? C21 C22 1.515(7) . ? C22 C23 1.376(7) . ? C23 C24 1.396(8) . ? C23 H23 0.9500 . ? C24 C25 1.389(8) . ? C24 H24 0.9500 . ? C25 C26 1.395(7) . ? C25 H25 0.9500 . ? C26 C27 1.474(7) . ? C27 C28 1.380(7) . ? C28 C29 1.383(8) . ? C28 H28 0.9500 . ? C29 C30 1.388(8) . ? C29 H29 0.9500 . ? C30 C31 1.390(7) . ? C30 H30 0.9500 . ? C31 C32 1.508(7) . ? O41 C41 1.407(11) . ? O41 H41 0.8400 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? O48 H48A 0.9584(10) . ? O48 H48B 0.9584(10) . ? O47 H47A 0.9584(10) . ? O47 H47B 0.9584(10) . ? O49 H49A 0.9584(12) . ? O49 H49B 0.9584(10) . ? O42 H42A 0.9584(11) . ? O42 H42B 0.9584(11) . ? O46 H46 0.9584(10) . ? O46 H42C 0.9584(11) . ? O43 H43A 0.9584(10) . ? O43 H43B 0.9584(11) . ? O44 H44A 0.9584(11) . ? O44 H44B 0.9584(10) . ? O45 H45A 0.9584(12) . ? O45 H45B 0.9584(10) . ? 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 C5 N1 C1 C2 0.2(7) . . . . ? Ru1 N1 C1 C2 174.6(3) . . . . ? N1 C1 C2 F1 180.0(4) . . . . ? N1 C1 C2 C3 0.4(7) . . . . ? F1 C2 C3 C4 179.7(4) . . . . ? C1 C2 C3 C4 -0.7(7) . . . . ? C2 C3 C4 C5 0.5(7) . . . . ? C2 C3 C4 C6 -178.3(4) . . . . ? C1 N1 C5 C4 -0.4(7) . . . . ? Ru1 N1 C5 C4 -175.3(3) . . . . ? C3 C4 C5 N1 0.1(7) . . . . ? C6 C4 C5 N1 178.8(4) . . . . ? C3 C4 C6 C9 26.7(7) . . . . ? C5 C4 C6 C9 -152.0(4) . . . . ? C3 C4 C6 C7 -153.3(5) . . . . ? C5 C4 C6 C7 28.0(7) . . . . ? C9 C6 C7 C8 -1.8(7) . . . . ? C4 C6 C7 C8 178.2(4) . . . . ? C6 C7 C8 C16 0.9(8) . . . . ? C7 C6 C9 C17 1.3(7) . . . . ? C4 C6 C9 C17 -178.8(4) . . . . ? C15 N2 C11 C12 0.2(7) . . . . ? Ru1 N2 C11 C12 179.6(3) 2_665 . . . ? N2 C11 C12 F2 179.4(4) . . . . ? N2 C11 C12 C13 0.4(7) . . . . ? F2 C12 C13 C14 -179.2(4) . . . . ? C11 C12 C13 C14 -0.3(7) . . . . ? C12 C13 C14 C15 -0.5(7) . . . . ? C12 C13 C14 C16 -177.6(4) . . . . ? C11 N2 C15 C14 -1.0(7) . . . . ? Ru1 N2 C15 C14 179.5(3) 2_665 . . . ? C13 C14 C15 N2 1.2(7) . . . . ? C16 C14 C15 N2 178.3(4) . . . . ? C7 C8 C16 C17 0.6(7) . . . . ? C7 C8 C16 C14 -177.2(4) . . . . ? C15 C14 C16 C17 -150.0(4) . . . . ? C13 C14 C16 C17 27.0(7) . . . . ? C15 C14 C16 C8 27.7(7) . . . . ? C13 C14 C16 C8 -155.3(5) . . . . ? C8 C16 C17 C9 -1.1(7) . . . . ? C14 C16 C17 C9 176.7(4) . . . . ? C6 C9 C17 C16 0.2(7) . . . . ? Ru1 O2 C21 O1 -178.2(4) . . . . ? Ru1 O2 C21 C22 3.1(5) . . . . ? C26 N3 C22 C23 -1.4(7) . . . . ? Ru1 N3 C22 C23 170.0(3) . . . . ? C26 N3 C22 C21 178.4(4) . . . . ? Ru1 N3 C22 C21 -10.3(5) . . . . ? O1 C21 C22 N3 -174.9(4) . . . . ? O2 C21 C22 N3 3.9(6) . . . . ? O1 C21 C22 C23 4.8(7) . . . . ? O2 C21 C22 C23 -176.4(5) . . . . ? N3 C22 C23 C24 0.8(7) . . . . ? C21 C22 C23 C24 -178.9(5) . . . . ? C22 C23 C24 C25 0.7(8) . . . . ? C23 C24 C25 C26 -1.6(8) . . . . ? C22 N3 C26 C25 0.4(7) . . . . ? Ru1 N3 C26 C25 -171.2(4) . . . . ? C22 N3 C26 C27 179.2(4) . . . . ? Ru1 N3 C26 C27 7.5(5) . . . . ? C24 C25 C26 N3 1.1(8) . . . . ? C24 C25 C26 C27 -177.5(5) . . . . ? C31 N4 C27 C28 0.2(7) . . . . ? Ru1 N4 C27 C28 -171.0(4) . . . . ? C31 N4 C27 C26 177.8(4) . . . . ? Ru1 N4 C27 C26 6.5(5) . . . . ? N3 C26 C27 N4 -8.9(6) . . . . ? C25 C26 C27 N4 169.7(5) . . . . ? N3 C26 C27 C28 168.3(5) . . . . ? C25 C26 C27 C28 -13.1(9) . . . . ? N4 C27 C28 C29 -0.8(8) . . . . ? C26 C27 C28 C29 -177.9(5) . . . . ? C27 C28 C29 C30 1.2(8) . . . . ? C28 C29 C30 C31 -1.0(8) . . . . ? C27 N4 C31 C30 0.0(7) . . . . ? Ru1 N4 C31 C30 170.9(4) . . . . ? C27 N4 C31 C32 179.5(4) . . . . ? Ru1 N4 C31 C32 -9.6(5) . . . . ? C29 C30 C31 N4 0.4(7) . . . . ? C29 C30 C31 C32 -179.0(5) . . . . ? Ru1 O3 C32 O4 -172.9(4) . . . . ? Ru1 O3 C32 C31 6.5(5) . . . . ? N4 C31 C32 O4 -179.5(4) . . . . ? C30 C31 C32 O4 -0.1(7) . . . . ? N4 C31 C32 O3 1.0(6) . . . . ? C30 C31 C32 O3 -179.5(5) . . . . ?