#------------------------------------------------------------------------------ #$Date: 2019-11-07 22:56:06 +0200 (Thu, 07 Nov 2019) $ #$Revision: 223896 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551223.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_1551223 loop_ _publ_author_name 'Marinescu, Gabriela' 'Madalan, Augustin M.' 'Maxim, Catalin' 'Shova, Sergiu' 'Cl\'erac, Rodolphe' 'Andruh, Marius' _publ_section_title ; Heterometallic 3d-4d coordination polymers assembled from trans-[RuIII(L)(CN)2]- tectons and 3d cations. ; _journal_issue 41 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 15455 _journal_page_last 15464 _journal_paper_doi 10.1039/c9dt01593k _journal_volume 48 _journal_year 2019 _chemical_formula_moiety '0.5(C220 H284 Co6 N52 O52 Ru8), 2(Cl O4), 4(C3 H7 N O)' _chemical_formula_sum 'C122 H170 Cl2 Co3 N30 O38 Ru4' _chemical_formula_weight 3316.84 _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' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2019-05-09 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-05-15 deposited with the CCDC. 2019-06-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 111.638(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 14.2633(6) _cell_length_b 41.4370(10) _cell_length_c 13.5049(5) _cell_measurement_reflns_used 8684 _cell_measurement_temperature 160.00(14) _cell_measurement_theta_max 28.4720 _cell_measurement_theta_min 1.6230 _cell_volume 7419.3(5) _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_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 160.00(14) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1593 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -5.00 95.50 0.30 40.00 -- 22.14 38.00 -60.00 335 2 \w -49.00 51.50 0.30 40.00 -- 22.14 -38.00 0.00 335 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0254674000 _diffrn_orient_matrix_UB_12 0.0123716000 _diffrn_orient_matrix_UB_13 0.0361721000 _diffrn_orient_matrix_UB_21 -0.0469260000 _diffrn_orient_matrix_UB_22 0.0073190000 _diffrn_orient_matrix_UB_23 -0.0067571000 _diffrn_orient_matrix_UB_31 -0.0028843000 _diffrn_orient_matrix_UB_32 -0.0092909000 _diffrn_orient_matrix_UB_33 0.0429287000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0727 _diffrn_reflns_av_unetI/netI 0.0928 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 49 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 23688 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.027 _diffrn_reflns_theta_max 25.027 _diffrn_reflns_theta_min 1.536 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.843 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.34717 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear dark brown' _exptl_crystal_density_diffrn 1.485 _exptl_crystal_description prism _exptl_crystal_F_000 3414 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.241 _refine_diff_density_min -1.420 _refine_diff_density_rms 0.140 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 916 _refine_ls_number_reflns 13035 _refine_ls_number_restraints 26 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all 0.0869 _refine_ls_R_factor_gt 0.0688 _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^)+(0.0822P)^2^+1.1429P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1641 _refine_ls_wR_factor_ref 0.1784 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10433 _reflns_number_total 13035 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL shI_3173_MaAn in P21/c #14 shi_3173_maan.res created by SHELXL-2018/3 at 14:09:44 on 09-May-2019 REM reset to P21/c #14 CELL 0.71073 14.26326 41.437027 13.504912 90 111.6382 90 ZERR 2 0.000594 0.001018 0.000482 0 0.0044 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl Co N O Ru UNIT 244 340 4 6 60 76 8 DFIX 1.48 0.01 N8X C25X N8 C25 DFIX 1.48 0.01 N7 C22X N7B C22 SADI 0.01 Co1 O7X Co1 O7 SADI 0.01 N6X C28X N6 C28 SADI 0.01 O7X C28X O7 C28 SADI 0.01 C27X C25X C25X C26X SADI 0.01 C27 C25 C25 C26 SADI 0.01 N8X C25 N8X C25X SADI 0.01 N8X C26X N8 C26 N8X C27X N8 C27 SADI 0.01 O5 C25X O5X C25 SADI 0.01 C24X C22 C22 C23X SADI 0.01 C24 C22X C22X C23 SADI 0.01 N7B C22 N7B C22X SADI 0.01 N7 C23 N7B C23X N7 C24 N7B C24X SADI 0.01 O6X C22 O6 C22X SADI 0.01 Co1 O6 Co1 O6X EADP C30 C30X C29 C29X EADP N6X N6 EADP O7 O7X EADP C28X C28 EADP O5 O5X C25X C25 N8X C26X C26 C27X N8 C27 EADP O6 O6X C22 C22X N7 N7B C23 C23X C24 C24X L.S. 20 PLAN 20 FREE Co1 N3 BOND MORE -1 BOND $H CONF fmap 2 acta 52 SHEL 99 0.84 OMIT -1 3 5 OMIT -3 15 3 OMIT -5 3 1 OMIT -4 5 3 OMIT -4 10 5 OMIT 1 3 4 OMIT -3 0 2 OMIT -3 0 4 OMIT 2 9 2 OMIT -5 3 6 OMIT -3 1 3 OMIT -3 9 3 OMIT -1 4 2 OMIT 8 42 0 OMIT 0 19 1 REM REM REM WGHT 0.082200 1.142900 FVAR 0.72808 0.35114 0.33847 0.72334 RU1 7 0.028398 0.259918 0.210016 11.00000 0.03206 0.02865 = 0.01862 0.00334 0.01357 0.00233 RU2 7 0.051631 0.424050 0.226136 11.00000 0.03261 0.02889 = 0.02221 -0.00287 0.01112 0.00367 CO1 4 0.031498 0.346031 -0.067672 11.00000 0.05819 0.02721 = 0.01946 -0.00151 0.02051 -0.00070 CO2 4 0.000000 0.500000 0.500000 10.50000 0.03132 0.03358 = 0.02119 -0.00300 0.01428 0.00098 O1 6 0.146642 0.276570 0.336194 11.00000 0.02720 0.03847 = 0.02673 0.00228 0.01533 -0.00247 O2 6 -0.083376 0.283116 0.240304 11.00000 0.02862 0.03493 = 0.02802 0.00014 0.01449 -0.00149 O3 6 0.268512 0.311416 0.490126 11.00000 0.04580 0.05926 = 0.03259 -0.00101 0.01522 -0.01775 O4 6 -0.201897 0.315646 0.311260 11.00000 0.04149 0.05018 = 0.04736 -0.00263 0.02737 0.01104 O8 6 0.113740 0.464866 0.194172 11.00000 0.03609 0.03410 = 0.02223 -0.00144 0.01079 0.00244 O9 6 -0.093987 0.439209 0.168449 11.00000 0.02735 0.04010 = 0.03320 -0.00964 0.00801 0.00138 O10 6 0.150376 0.525572 0.177926 11.00000 0.04979 0.03899 = 0.04126 0.00676 0.01130 -0.00140 O11 6 -0.263153 0.466397 0.058638 11.00000 0.03431 0.05062 = 0.05856 -0.01051 0.00189 0.00745 O12 6 0.141064 0.520137 0.534107 11.00000 0.03185 0.05542 = 0.03133 -0.00371 0.01219 -0.00520 O13 6 0.055666 0.477217 0.654308 11.00000 0.04583 0.04357 = 0.02644 -0.00006 0.01878 0.00538 N1 5 -0.074355 0.237745 0.085712 11.00000 0.04249 0.03360 = 0.02225 0.00134 0.01025 0.00110 N2 5 0.123410 0.237021 0.153377 11.00000 0.05147 0.03191 = 0.02527 0.00368 0.02452 0.00259 N3 5 0.027660 0.197386 0.350503 11.00000 0.04973 0.03916 = 0.03298 0.01015 0.02549 0.01137 N4 5 0.042445 0.319590 0.066189 11.00000 0.07566 0.02971 = 0.02502 -0.00034 0.02185 0.00197 N5 5 0.028349 0.390100 0.006629 11.00000 0.05542 0.03034 = 0.02788 -0.00371 0.00859 0.00700 N9 5 0.008643 0.380527 0.255883 11.00000 0.03637 0.03506 = 0.02211 -0.00463 0.01410 0.00006 N10 5 0.188824 0.404565 0.293497 11.00000 0.04071 0.03072 = 0.02296 -0.00007 0.01137 0.00777 N11 5 0.049141 0.460033 0.435802 11.00000 0.03597 0.03240 = 0.02381 0.00252 0.01089 0.00259 N12 5 0.292139 0.539628 0.631519 11.00000 0.04538 0.08507 = 0.04169 -0.00734 0.01603 -0.02368 N13 5 0.090652 0.471457 0.831461 11.00000 0.04053 0.04643 = 0.02307 0.00158 0.01436 0.00811 C1 1 0.239184 0.279883 0.337736 11.00000 0.03387 0.03787 = 0.03087 0.01315 0.01316 0.00363 C2 1 0.276342 0.264702 0.263019 11.00000 0.04002 0.05232 = 0.04402 0.02183 0.02797 0.01387 C3 1 0.379960 0.268624 0.280429 11.00000 0.04003 0.06647 = 0.06233 0.02525 0.02954 0.01770 AFIX 43 H3 2 0.405086 0.258289 0.234283 11.00000 -1.20000 AFIX 0 C4 1 0.443266 0.286253 0.359050 11.00000 0.03543 0.07893 = 0.06267 0.02380 0.02189 0.00337 AFIX 43 H4 2 0.510360 0.288179 0.365974 11.00000 -1.20000 AFIX 0 C5 1 0.408595 0.302260 0.432983 11.00000 0.03721 0.06536 = 0.04829 0.01915 0.01234 -0.00325 AFIX 43 H5 2 0.451817 0.315089 0.487132 11.00000 -1.20000 AFIX 0 C6 1 0.309064 0.298117 0.421642 11.00000 0.03020 0.04896 = 0.03372 0.01156 0.01105 -0.00295 C7 1 0.334032 0.330132 0.576098 11.00000 0.06801 0.10018 = 0.03710 -0.01212 0.01540 -0.04281 AFIX 137 H7A 2 0.364731 0.346762 0.548796 11.00000 -1.50000 H7B 2 0.385521 0.316482 0.623426 11.00000 -1.50000 H7C 2 0.296071 0.339785 0.614106 11.00000 -1.50000 AFIX 0 C8 1 0.218539 0.243181 0.181328 11.00000 0.04694 0.04089 = 0.05036 0.01337 0.03343 0.00746 AFIX 43 H8 2 0.252629 0.232446 0.144234 11.00000 -1.20000 AFIX 0 C9 1 0.073921 0.212901 0.072769 11.00000 0.05742 0.04578 = 0.04596 -0.00648 0.03369 0.00012 AFIX 23 H9A 2 0.070156 0.192475 0.106194 11.00000 -1.20000 H9B 2 0.111427 0.209671 0.026507 11.00000 -1.20000 AFIX 0 C10 1 -0.030175 0.225157 0.009709 11.00000 0.07213 0.04336 = 0.03334 -0.01540 0.02598 -0.01050 AFIX 23 H10A 2 -0.026900 0.242176 -0.038226 11.00000 -1.20000 H10B 2 -0.071627 0.207823 -0.032400 11.00000 -1.20000 AFIX 0 C11 1 -0.166005 0.232638 0.074430 11.00000 0.04518 0.04590 = 0.03531 -0.00052 0.01051 -0.00096 AFIX 43 H11 2 -0.202426 0.218308 0.021125 11.00000 -1.20000 AFIX 0 C12 1 -0.218379 0.247031 0.136688 11.00000 0.03831 0.04530 = 0.03881 0.00482 0.00849 -0.00590 C13 1 -0.322886 0.237857 0.109652 11.00000 0.05144 0.06514 = 0.05778 -0.00151 0.01261 -0.01865 AFIX 43 H13 2 -0.349153 0.220572 0.063864 11.00000 -1.20000 AFIX 0 C14 1 -0.382520 0.254109 0.150156 11.00000 0.03664 0.10194 = 0.07295 -0.00560 0.01932 -0.02251 AFIX 43 H14 2 -0.449308 0.247813 0.132502 11.00000 -1.20000 AFIX 0 C15 1 -0.344747 0.280398 0.218605 11.00000 0.03317 0.08160 = 0.06449 0.01192 0.02480 0.00247 AFIX 43 H15 2 -0.387283 0.291490 0.244936 11.00000 -1.20000 AFIX 0 C16 1 -0.245552 0.290168 0.247756 11.00000 0.03595 0.04875 = 0.03489 0.00710 0.01590 0.00177 C17 1 -0.176981 0.272806 0.208227 11.00000 0.03936 0.03527 = 0.02443 0.00915 0.01729 0.00226 C18 1 -0.269367 0.336841 0.338337 11.00000 0.05617 0.06730 = 0.07738 -0.00166 0.03924 0.02403 AFIX 137 H18A 2 -0.316252 0.346435 0.274603 11.00000 -1.50000 H18B 2 -0.231016 0.353495 0.385283 11.00000 -1.50000 H18C 2 -0.305630 0.324666 0.373103 11.00000 -1.50000 AFIX 0 C19 1 0.023330 0.220258 0.300383 11.00000 0.02685 0.03511 = 0.03101 0.00343 0.01742 0.00618 C20 1 0.039096 0.299030 0.121231 11.00000 0.03339 0.03112 = 0.02990 0.00519 0.01502 0.00757 C21 1 0.036453 0.404642 0.081191 11.00000 0.03889 0.02714 = 0.02822 -0.00303 0.00762 0.00051 C31 1 0.057642 0.444681 0.368391 11.00000 0.02524 0.02910 = 0.02646 0.00166 0.00847 0.00147 C32 1 0.206490 0.474352 0.248387 11.00000 0.03877 0.04093 = 0.02222 -0.00457 0.02085 -0.00190 C33 1 0.230569 0.507671 0.239174 11.00000 0.04224 0.04161 = 0.03306 -0.00148 0.02148 -0.00040 C34 1 0.327125 0.519101 0.291749 11.00000 0.04537 0.04647 = 0.04490 -0.00283 0.02234 -0.01127 AFIX 43 H34 2 0.341248 0.540798 0.286368 11.00000 -1.20000 AFIX 0 C35 1 0.403857 0.498380 0.352986 11.00000 0.03684 0.06582 = 0.05964 -0.00729 0.01861 -0.01082 AFIX 43 H35 2 0.468778 0.506311 0.387649 11.00000 -1.20000 AFIX 0 C36 1 0.384183 0.466974 0.362014 11.00000 0.03592 0.06235 = 0.04528 0.00868 0.00981 0.00936 AFIX 43 H36 2 0.436389 0.453503 0.402522 11.00000 -1.20000 AFIX 0 C37 1 0.286551 0.453861 0.311767 11.00000 0.03502 0.03712 = 0.03871 -0.00376 0.01992 0.00243 C38 1 0.273600 0.419801 0.324732 11.00000 0.02931 0.04847 = 0.03435 -0.00239 0.00794 0.01008 AFIX 43 H38 2 0.331624 0.407744 0.358680 11.00000 -1.20000 AFIX 0 C39 1 0.185329 0.369064 0.301065 11.00000 0.04390 0.03659 = 0.03534 0.00206 0.01110 0.01161 AFIX 23 H39A 2 0.246051 0.361116 0.356502 11.00000 -1.20000 H39B 2 0.179851 0.359199 0.234018 11.00000 -1.20000 AFIX 0 C40 1 0.092880 0.361056 0.327551 11.00000 0.05518 0.03266 = 0.03047 0.00071 0.01293 0.00429 AFIX 23 H40A 2 0.077209 0.338244 0.316631 11.00000 -1.20000 H40B 2 0.105218 0.366288 0.401309 11.00000 -1.20000 AFIX 0 C41 1 -0.079697 0.367664 0.210140 11.00000 0.05306 0.03719 = 0.02458 -0.00538 0.02057 -0.00073 AFIX 43 H41 2 -0.087348 0.345887 0.222038 11.00000 -1.20000 AFIX 0 C42 1 -0.168024 0.385482 0.140853 11.00000 0.04149 0.04391 = 0.02849 -0.00340 0.01348 -0.00601 C43 1 -0.256410 0.367091 0.093065 11.00000 0.05414 0.04809 = 0.04400 -0.00777 0.02049 -0.01573 AFIX 43 H43 2 -0.254206 0.344843 0.102736 11.00000 -1.20000 AFIX 0 C44 1 -0.345994 0.381636 0.032238 11.00000 0.04783 0.06058 = 0.05571 -0.00390 0.01530 -0.01704 AFIX 43 H44 2 -0.403673 0.369251 0.000198 11.00000 -1.20000 AFIX 0 C45 1 -0.349691 0.415036 0.018986 11.00000 0.03509 0.06513 = 0.04128 -0.00295 0.00390 -0.00401 AFIX 43 H45 2 -0.410393 0.424750 -0.022048 11.00000 -1.20000 AFIX 0 C46 1 -0.265903 0.433855 0.065063 11.00000 0.03980 0.04593 = 0.03024 -0.00533 0.00859 0.00442 C47 1 -0.170946 0.419170 0.126305 11.00000 0.03251 0.04735 = 0.02562 -0.00621 0.01295 0.00179 C48 1 -0.354857 0.482452 -0.005400 11.00000 0.04671 0.06616 = 0.06669 -0.00104 -0.00347 0.01720 AFIX 137 H48A 2 -0.373347 0.475997 -0.078414 11.00000 -1.50000 H48B 2 -0.344716 0.505385 0.000220 11.00000 -1.50000 H48C 2 -0.407739 0.476695 0.019235 11.00000 -1.50000 AFIX 0 C49 1 0.170131 0.558700 0.163795 11.00000 0.09096 0.03638 = 0.07260 0.01194 0.01682 -0.00542 AFIX 137 H49A 2 0.108708 0.569080 0.119812 11.00000 -1.50000 H49B 2 0.218693 0.560092 0.130153 11.00000 -1.50000 H49C 2 0.196271 0.569194 0.231922 11.00000 -1.50000 AFIX 0 C50 1 0.047046 0.485723 0.739612 11.00000 0.03910 0.03824 = 0.02643 0.00149 0.01487 0.00247 AFIX 43 H50 2 0.006582 0.503521 0.737338 11.00000 -1.20000 AFIX 0 C51 1 0.080532 0.483379 0.929526 11.00000 0.05909 0.05868 = 0.02345 0.00657 0.01818 0.01055 AFIX 137 H51A 2 0.037482 0.502006 0.913427 11.00000 -1.50000 H51B 2 0.145814 0.489124 0.980150 11.00000 -1.50000 H51C 2 0.051688 0.466795 0.959061 11.00000 -1.50000 AFIX 0 C52 1 0.151153 0.443270 0.842804 11.00000 0.06892 0.06807 = 0.04215 0.00383 0.01071 0.02635 AFIX 137 H52A 2 0.164430 0.439938 0.778847 11.00000 -1.50000 H52B 2 0.115985 0.424904 0.855296 11.00000 -1.50000 H52C 2 0.213761 0.445997 0.901905 11.00000 -1.50000 AFIX 0 C53 1 0.198184 0.531787 0.616543 11.00000 0.04297 0.05717 = 0.03524 -0.00762 0.02292 -0.00779 AFIX 43 H53 2 0.174901 0.535351 0.671509 11.00000 -1.20000 AFIX 0 C54 1 0.362157 0.552412 0.730816 11.00000 0.08212 0.18469 = 0.05671 -0.02921 0.02525 -0.07093 AFIX 137 H54A 2 0.336327 0.548782 0.786224 11.00000 -1.50000 H54B 2 0.370546 0.575159 0.723418 11.00000 -1.50000 H54C 2 0.426108 0.541786 0.748765 11.00000 -1.50000 AFIX 0 C55 1 0.330065 0.532886 0.546405 11.00000 0.04039 0.09563 = 0.07661 -0.01266 0.03660 -0.00477 AFIX 137 H55A 2 0.275246 0.526095 0.483552 11.00000 -1.50000 H55B 2 0.379821 0.516086 0.568908 11.00000 -1.50000 H55C 2 0.359954 0.552064 0.531037 11.00000 -1.50000 AFIX 0 PART 1 O5 6 0.171739 0.358720 -0.048832 31.00000 0.03686 0.06240 = 0.04930 0.00176 0.01311 0.00192 O6 6 -0.120155 0.337593 -0.090382 -41.00000 0.05229 0.07344 = 0.05498 -0.00088 0.02406 0.00010 O7X 6 0.056051 0.367588 -0.198750 -21.00000 0.05835 0.04234 = 0.02274 0.00629 0.02357 0.00202 N6X 5 -0.004885 0.388915 -0.360225 -21.00000 0.05536 0.05818 = 0.01396 0.01303 -0.00786 -0.01712 N7 5 -0.298445 0.326287 -0.157308 -41.00000 0.05229 0.07344 = 0.05498 -0.00088 0.02406 0.00010 N8X 5 0.323297 0.375221 0.071386 31.00000 0.03686 0.06240 = 0.04930 0.00176 0.01311 0.00192 C22X 1 -0.207054 0.343470 -0.151976 -41.00000 0.05229 0.07344 = 0.05498 -0.00088 0.02406 0.00010 AFIX 43 H22X 2 -0.215156 0.360438 -0.199498 -41.00000 -1.20000 AFIX 0 C23 1 -0.286629 0.299222 -0.087328 -41.00000 0.05229 0.07344 = 0.05498 -0.00088 0.02406 0.00010 AFIX 137 H23A 2 -0.216340 0.294010 -0.053974 -41.00000 -1.50000 H23B 2 -0.322378 0.280989 -0.127549 -41.00000 -1.50000 H23C 2 -0.313270 0.304572 -0.033675 -41.00000 -1.50000 AFIX 0 C24 1 -0.392624 0.337381 -0.232575 10.50000 0.05229 0.07344 = 0.05498 -0.00088 0.02406 0.00010 AFIX 137 H24A 2 -0.423628 0.351728 -0.197865 10.50000 -1.50000 H24B 2 -0.436195 0.319262 -0.261068 10.50000 -1.50000 H24C 2 -0.381318 0.348606 -0.289358 10.50000 -1.50000 AFIX 0 C25X 1 0.231244 0.355135 0.039408 31.00000 0.03686 0.06240 = 0.04930 0.00176 0.01311 0.00192 AFIX 43 H25X 2 0.220347 0.340403 0.086002 31.00000 -1.20000 AFIX 0 C26X 1 0.356862 0.390198 -0.005237 31.00000 0.03686 0.06240 = 0.04930 0.00176 0.01311 0.00192 AFIX 137 H26A 2 0.380197 0.373937 -0.041305 31.00000 -1.50000 H26B 2 0.410940 0.404857 0.030361 31.00000 -1.50000 H26C 2 0.301950 0.401839 -0.056137 31.00000 -1.50000 AFIX 0 C27X 1 0.400015 0.373637 0.175790 31.00000 0.03686 0.06240 = 0.04930 0.00176 0.01311 0.00192 AFIX 137 H27A 2 0.373021 0.363719 0.223799 31.00000 -1.50000 H27B 2 0.422722 0.395050 0.200112 31.00000 -1.50000 H27C 2 0.455717 0.361081 0.173431 31.00000 -1.50000 AFIX 0 C28X 1 -0.014241 0.375524 -0.274318 -21.00000 0.07014 0.06995 = 0.04262 0.02673 0.00489 -0.03021 AFIX 43 H28X 2 -0.078627 0.372311 -0.273907 -21.00000 -1.20000 AFIX 0 C29X 1 0.085956 0.390278 -0.381299 -21.00000 0.12524 0.10346 = 0.05998 0.01956 0.02789 -0.01546 AFIX 137 H29A 2 0.142910 0.389658 -0.315264 -21.00000 -1.50000 H29B 2 0.087411 0.409931 -0.418345 -21.00000 -1.50000 H29C 2 0.088678 0.372162 -0.424469 -21.00000 -1.50000 AFIX 0 C30X 1 -0.092430 0.403913 -0.441739 -21.00000 0.12524 0.10346 = 0.05998 0.01956 0.02789 -0.01546 AFIX 137 H30A 2 -0.118686 0.389683 -0.501788 -21.00000 -1.50000 H30B 2 -0.072501 0.423911 -0.464064 -21.00000 -1.50000 H30C 2 -0.143507 0.407978 -0.412813 -21.00000 -1.50000 AFIX 0 PART 0 PART 2 O5X 6 0.198127 0.347295 0.017465 -31.00000 0.03686 0.06240 = 0.04930 0.00176 0.01311 0.00192 O6X 6 -0.122610 0.348227 -0.141353 41.00000 0.05229 0.07344 = 0.05498 -0.00088 0.02406 0.00010 O7 6 -0.033124 0.372499 -0.213466 21.00000 0.05835 0.04234 = 0.02274 0.00629 0.02357 0.00202 N6 5 -0.038124 0.384845 -0.381268 21.00000 0.05536 0.05818 = 0.01396 0.01303 -0.00786 -0.01712 N7B 5 -0.273799 0.326014 -0.154431 41.00000 0.05229 0.07344 = 0.05498 -0.00088 0.02406 0.00010 N8 5 0.346164 0.375748 0.101313 -31.00000 0.03686 0.06240 = 0.04930 0.00176 0.01311 0.00192 C22 1 -0.164681 0.326552 -0.111829 41.00000 0.05229 0.07344 = 0.05498 -0.00088 0.02406 0.00010 AFIX 43 H22 2 -0.127709 0.310975 -0.063661 41.00000 -1.20000 AFIX 0 C23X 1 -0.324536 0.300133 -0.123353 41.00000 0.05229 0.07344 = 0.05498 -0.00088 0.02406 0.00010 AFIX 137 H23D 2 -0.287277 0.280471 -0.117538 41.00000 -1.50000 H23E 2 -0.391159 0.297562 -0.176001 41.00000 -1.50000 H23F 2 -0.328992 0.305113 -0.055803 41.00000 -1.50000 AFIX 0 C24X 1 -0.328762 0.353137 -0.209905 10.50000 0.05229 0.07344 = 0.05498 -0.00088 0.02406 0.00010 AFIX 137 H24D 2 -0.283744 0.371068 -0.200917 10.50000 -1.50000 H24E 2 -0.379685 0.358657 -0.182123 10.50000 -1.50000 H24F 2 -0.360114 0.348071 -0.284277 10.50000 -1.50000 AFIX 0 C25 1 0.248194 0.370642 0.024720 -31.00000 0.03686 0.06240 = 0.04930 0.00176 0.01311 0.00192 AFIX 43 H25 2 0.220627 0.387077 -0.024314 -31.00000 -1.20000 AFIX 0 C26 1 0.400098 0.404420 0.098363 -31.00000 0.03686 0.06240 = 0.04930 0.00176 0.01311 0.00192 AFIX 137 H26D 2 0.364436 0.416060 0.033958 -31.00000 -1.50000 H26E 2 0.466134 0.398860 0.100434 -31.00000 -1.50000 H26F 2 0.406085 0.417671 0.158708 -31.00000 -1.50000 AFIX 0 C27 1 0.388738 0.354150 0.188337 -31.00000 0.03686 0.06240 = 0.04930 0.00176 0.01311 0.00192 AFIX 137 H27D 2 0.339743 0.338086 0.186866 -31.00000 -1.50000 H27E 2 0.408298 0.365945 0.254047 -31.00000 -1.50000 H27F 2 0.446896 0.343847 0.182812 -31.00000 -1.50000 AFIX 0 C28 1 0.002284 0.375729 -0.279353 21.00000 0.07014 0.06995 = 0.04262 0.02673 0.00489 -0.03021 AFIX 43 H28 2 0.070821 0.371074 -0.255979 21.00000 -1.20000 AFIX 0 C29 1 0.026851 0.385528 -0.437330 21.00000 0.12524 0.10346 = 0.05998 0.01956 0.02789 -0.01546 AFIX 137 H29D 2 0.030755 0.407130 -0.461211 21.00000 -1.50000 H29E 2 0.001680 0.371391 -0.497738 21.00000 -1.50000 H29F 2 0.092782 0.378533 -0.391579 21.00000 -1.50000 AFIX 0 C30 1 -0.123243 0.407356 -0.403770 21.00000 0.12524 0.10346 = 0.05998 0.01956 0.02789 -0.01546 AFIX 137 H30D 2 -0.185109 0.396334 -0.442718 21.00000 -1.50000 H30E 2 -0.114689 0.425103 -0.445355 21.00000 -1.50000 H30F 2 -0.125474 0.415320 -0.337922 21.00000 -1.50000 AFIX 0 PART 0 CL1 3 0.411964 0.622744 0.498659 11.00000 0.05370 0.05893 = 0.05359 -0.00103 0.02417 -0.00840 O16 6 0.382061 0.655304 0.476728 11.00000 0.07058 0.06816 = 0.09329 0.00307 0.03713 0.00593 O17 6 0.403791 0.613104 0.597572 11.00000 0.17821 0.11925 = 0.07976 0.00702 0.07708 0.00704 O18 6 0.351138 0.602767 0.415261 11.00000 0.15010 0.10001 = 0.06650 0.00073 -0.00788 -0.04914 O19 6 0.513284 0.618911 0.507871 11.00000 0.08444 0.10885 = 0.17033 0.01736 0.07009 0.02891 O14 6 0.415878 0.451397 0.873923 11.00000 0.07113 0.20292 = 0.06976 -0.03270 0.01639 0.02362 N15 5 0.365841 0.435846 0.703445 11.00000 0.05771 0.08608 = 0.05208 -0.01130 0.01028 0.01102 C59 1 0.362016 0.455327 0.778403 11.00000 0.06483 0.10671 = 0.08125 -0.00363 0.01810 0.00621 AFIX 43 H59 2 0.317535 0.472674 0.759552 11.00000 -1.20000 AFIX 0 C60 1 0.443077 0.411715 0.724072 11.00000 0.09544 0.16009 = 0.10418 -0.03933 0.00830 0.03494 AFIX 137 H60A 2 0.508110 0.421899 0.750062 11.00000 -1.50000 H60B 2 0.434317 0.400296 0.659411 11.00000 -1.50000 H60C 2 0.438403 0.396828 0.776526 11.00000 -1.50000 AFIX 0 C61 1 0.297347 0.437604 0.593965 11.00000 0.11705 0.21424 = 0.06665 0.01756 0.01067 -0.00284 AFIX 137 H61A 2 0.250384 0.454913 0.586012 11.00000 -1.50000 H61B 2 0.261251 0.417609 0.574124 11.00000 -1.50000 H61C 2 0.334817 0.441460 0.548893 11.00000 -1.50000 AFIX 0 O15 6 0.288997 0.341740 0.780356 11.00000 0.18172 0.14334 = 0.11304 0.05102 0.11489 0.04143 N14 5 0.341442 0.306902 0.919365 11.00000 0.04371 0.06738 = 0.06888 -0.01677 0.02447 -0.00579 C56 1 0.271989 0.322664 0.840272 11.00000 0.08250 0.09407 = 0.06582 -0.00424 0.05468 0.00425 AFIX 43 H56 2 0.204780 0.318795 0.829837 11.00000 -1.20000 AFIX 0 C57 1 0.446087 0.310688 0.937607 11.00000 0.05719 0.15213 = 0.16503 -0.03802 0.04976 -0.03271 AFIX 137 H57A 2 0.481312 0.317963 1.009283 11.00000 -1.50000 H57B 2 0.453823 0.326282 0.888600 11.00000 -1.50000 H57C 2 0.473428 0.290363 0.927194 11.00000 -1.50000 AFIX 0 C58 1 0.314316 0.286089 0.988695 11.00000 0.07017 0.05178 = 0.06360 -0.00843 0.01498 -0.01059 AFIX 137 H58A 2 0.330004 0.296400 1.056571 11.00000 -1.50000 H58B 2 0.351368 0.266256 0.997955 11.00000 -1.50000 H58C 2 0.243332 0.281614 0.958191 11.00000 -1.50000 AFIX 0 HKLF 4 REM shI_3173_MaAn in P21/c #14 REM wR2 = 0.1784, GooF = S = 1.094, Restrained GooF = 1.097 for all data REM R1 = 0.0688 for 10433 Fo > 4sig(Fo) and 0.0869 for all 13035 data REM 916 parameters refined using 26 restraints END WGHT 0.0821 0.5610 REM Highest difference peak 1.241, deepest hole -1.420, 1-sigma level 0.140 Q1 1 0.0475 0.2828 0.2046 11.00000 0.05 1.24 Q2 1 0.0273 0.4026 0.2265 11.00000 0.05 1.16 Q3 1 0.0701 0.4019 0.2241 11.00000 0.05 1.13 Q4 1 0.0700 0.4466 0.2227 11.00000 0.05 1.09 Q5 1 0.0357 0.2376 0.2090 11.00000 0.05 1.07 Q6 1 0.1170 0.4413 0.2559 11.00000 0.05 0.94 Q7 1 0.0889 0.2590 0.2810 11.00000 0.05 0.79 Q8 1 -0.0355 0.2591 0.1382 11.00000 0.05 0.76 Q9 1 0.1184 0.4251 0.3002 11.00000 0.05 0.73 Q10 1 0.0735 0.3252 -0.0535 11.00000 0.05 0.72 Q11 1 0.0368 0.3659 -0.0649 11.00000 0.05 0.72 Q12 1 -0.0108 0.4219 0.1632 11.00000 0.05 0.66 Q13 1 0.3815 0.4161 0.7947 11.00000 0.05 0.63 Q14 1 0.0048 0.3245 -0.0791 11.00000 0.05 0.62 Q15 1 -0.0541 0.5148 0.4749 11.00000 0.05 0.60 Q16 1 -0.0068 0.5203 0.4836 11.00000 0.05 0.60 Q17 1 0.0998 0.2438 0.2585 11.00000 0.05 0.59 Q18 1 -0.3312 0.3417 -0.2381 11.00000 0.05 0.56 Q19 1 -0.0132 0.3652 -0.0811 11.00000 0.05 0.56 Q20 1 0.4400 0.6008 0.4539 11.00000 0.05 0.56 REM The information below was added by Olex2. REM REM R1 = 0.0688 for 10433 Fo > 4sig(Fo) and 0.0869 for all 28257 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.24, deepest hole -1.42 REM Mean Shift 0, Max Shift -0.002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0869 REM R1_gt = 0.0688 REM wR_ref = 0.1784 REM GOOF = 1.094 REM Shift_max = -0.002 REM Shift_mean = 0 REM Reflections_all = 28257 REM Reflections_gt = 10433 REM Parameters = n/a REM Hole = -1.42 REM Peak = 1.24 REM Flack = n/a ; _cod_data_source_file c9dt01593k2.cif _cod_data_source_block shi_3173_maan _cod_depositor_comments 'Adding full bibliography for 1551223--1551228.cif.' _cod_database_code 1551223 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C30 H30 N6 O10 As1 Ru1 Co1' _chemical_oxdiff_usercomment Marinescu_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. ; _reflns_odcompleteness_completeness 98.93 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances N8X-C25X = N8-C25 1.48 with sigma of 0.01 N7-C22X = N7B-C22 1.48 with sigma of 0.01 Co1-O7X \\sim Co1-O7 with sigma of 0.01 N6X-C28X \\sim N6-C28 with sigma of 0.01 O7X-C28X \\sim O7-C28 with sigma of 0.01 C27X-C25X \\sim C25X-C26X with sigma of 0.01 C27-C25 \\sim C25-C26 with sigma of 0.01 N8X-C25 \\sim N8X-C25X with sigma of 0.01 N8X-C26X \\sim N8-C26 \\sim N8X-C27X \\sim N8-C27 with sigma of 0.01 O5-C25X \\sim O5X-C25 with sigma of 0.01 C24X-C22 \\sim C22-C23X with sigma of 0.01 C24-C22X \\sim C22X-C23 with sigma of 0.01 N7B-C22 \\sim N7B-C22X with sigma of 0.01 N7-C23 \\sim N7B-C23X \\sim N7-C24 \\sim N7B-C24X with sigma of 0.01 O6X-C22 \\sim O6-C22X with sigma of 0.01 Co1-O6 \\sim Co1-O6X with sigma of 0.01 3. Uiso/Uaniso restraints and constraints Uanis(C30) = Uanis(C30X) = Uanis(C29) = Uanis(C29X) Uanis(N6X) = Uanis(N6) Uanis(O7) = Uanis(O7X) Uanis(C28X) = Uanis(C28) Uanis(O5) = Uanis(O5X) = Uanis(C25X) = Uanis(C25) = Uanis(N8X) = Uanis(C26X) = Uanis(C26) = Uanis(C27X) = Uanis(N8) = Uanis(C27) Uanis(O6) = Uanis(O6X) = Uanis(C22) = Uanis(C22X) = Uanis(N7) = Uanis(N7B) = Uanis(C23) = Uanis(C23X) = Uanis(C24) = Uanis(C24X) 4. Others Sof(O7X)=Sof(N6X)=Sof(C28X)=Sof(H28X)=Sof(C29X)=Sof(H29A)=Sof(H29B)=Sof(H29C)= Sof(C30X)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(1) Sof(O7)=Sof(N6)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29D)=Sof(H29E)=Sof(H29F)= Sof(C30)=Sof(H30D)=Sof(H30E)=Sof(H30F)=FVAR(1) Sof(O5X)=Sof(N8)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26D)=Sof(H26E)=Sof(H26F)= Sof(C27)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(2) Sof(O5)=Sof(N8X)=Sof(C25X)=Sof(H25X)=Sof(C26X)=Sof(H26A)=Sof(H26B)=Sof(H26C)= Sof(C27X)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2) Sof(O6)=Sof(N7)=Sof(C22X)=Sof(H22X)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1- FVAR(3) Sof(O6X)=Sof(N7B)=Sof(C22)=Sof(H22)=Sof(C23X)=Sof(H23D)=Sof(H23E)=Sof(H23F)= FVAR(3) Fixed Sof: C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C24X(0.5) H24D(0.5) H24E(0.5) H24F(0.5) 5.a Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C10(H10A,H10B), C39(H39A,H39B), C40(H40A,H40B) 5.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15), C34(H34), C35(H35), C36(H36), C38(H38), C41(H41), C43(H43), C44(H44), C45(H45), C50(H50), C53(H53), C22X(H22X), C25X(H25X), C28X(H28X), C22(H22), C25(H25), C28(H28), C59(H59), C56(H56) 5.c Idealised Me refined as rotating group: C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C48(H48A,H48B,H48C), C49(H49A,H49B, H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A, H55B,H55C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26X(H26A,H26B,H26C), C27X(H27A,H27B,H27C), C29X(H29A,H29B,H29C), C30X(H30A,H30B,H30C), C23X(H23D, H23E,H23F), C24X(H24D,H24E,H24F), C26(H26D,H26E,H26F), C27(H27D,H27E,H27F), C29(H29D,H29E,H29F), C30(H30D,H30E,H30F), C60(H60A,H60B,H60C), C61(H61A,H61B, H61C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.686 _oxdiff_exptl_absorpt_empirical_full_min 0.619 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 Ru1 Ru 0.02840(4) 0.25992(2) 0.21002(3) 0.02524(14) Uani 1 1 d . . . . . Ru2 Ru 0.05163(3) 0.42405(2) 0.22614(3) 0.02762(14) Uani 1 1 d . . . . . Co1 Co 0.03150(7) 0.34603(2) -0.06767(6) 0.0332(2) Uani 1 1 d D . . . . Co2 Co 0.000000 0.500000 0.500000 0.0274(2) Uani 1 2 d S T P . . O1 O 0.1466(3) 0.27657(9) 0.3362(3) 0.0293(8) Uani 1 1 d . . . . . O2 O -0.0834(3) 0.28312(8) 0.2403(3) 0.0294(8) Uani 1 1 d . . . . . O3 O 0.2685(3) 0.31142(10) 0.4901(3) 0.0457(11) Uani 1 1 d . . . . . O4 O -0.2019(3) 0.31565(10) 0.3113(3) 0.0432(10) Uani 1 1 d . . . . . O8 O 0.1137(3) 0.46487(8) 0.1942(3) 0.0308(9) Uani 1 1 d . . . . . O9 O -0.0940(3) 0.43921(9) 0.1684(3) 0.0344(9) Uani 1 1 d . . . . . O10 O 0.1504(3) 0.52557(10) 0.1779(3) 0.0449(11) Uani 1 1 d . . . . . O11 O -0.2632(3) 0.46640(11) 0.0586(4) 0.0522(12) Uani 1 1 d . . . . . O12 O 0.1411(3) 0.52014(10) 0.5341(3) 0.0394(10) Uani 1 1 d . . . . . O13 O 0.0557(3) 0.47722(9) 0.6543(3) 0.0371(10) Uani 1 1 d . . . . . N1 N -0.0744(4) 0.23774(10) 0.0857(4) 0.0333(11) Uani 1 1 d . . . . . N2 N 0.1234(4) 0.23702(10) 0.1534(4) 0.0333(12) Uani 1 1 d . . . . . N3 N 0.0277(4) 0.19739(11) 0.3505(4) 0.0377(12) Uani 1 1 d . . . . . N4 N 0.0424(4) 0.31959(11) 0.0662(4) 0.0425(13) Uani 1 1 d . . . . . N5 N 0.0283(4) 0.39010(11) 0.0066(4) 0.0398(12) Uani 1 1 d . . . . . N9 N 0.0086(4) 0.38053(11) 0.2559(3) 0.0302(11) Uani 1 1 d . . . . . N10 N 0.1888(4) 0.40456(10) 0.2935(3) 0.0316(11) Uani 1 1 d . . . . . N11 N 0.0491(4) 0.46003(11) 0.4358(3) 0.0308(10) Uani 1 1 d . . . . . N12 N 0.2921(4) 0.53963(16) 0.6315(4) 0.0574(16) Uani 1 1 d . . . . . N13 N 0.0907(4) 0.47146(12) 0.8315(3) 0.0359(12) Uani 1 1 d . . . . . C1 C 0.2392(4) 0.27988(13) 0.3377(4) 0.0339(13) Uani 1 1 d . . . . . C2 C 0.2763(5) 0.26470(15) 0.2630(5) 0.0419(16) Uani 1 1 d . . . . . C3 C 0.3800(5) 0.26862(18) 0.2804(6) 0.0532(19) Uani 1 1 d . . . . . H3 H 0.405086 0.258289 0.234283 0.064 Uiso 1 1 calc R . . . . C4 C 0.4433(6) 0.28625(19) 0.3590(6) 0.058(2) Uani 1 1 d . . . . . H4 H 0.510360 0.288179 0.365974 0.070 Uiso 1 1 calc R . . . . C5 C 0.4086(5) 0.30226(17) 0.4330(5) 0.0513(17) Uani 1 1 d . . . . . H5 H 0.451817 0.315089 0.487132 0.062 Uiso 1 1 calc R . . . . C6 C 0.3091(5) 0.29812(14) 0.4216(5) 0.0378(14) Uani 1 1 d . . . . . C7 C 0.3340(6) 0.3301(2) 0.5761(5) 0.070(2) Uani 1 1 d . . . . . H7A H 0.364731 0.346762 0.548796 0.104 Uiso 1 1 calc GR . . . . H7B H 0.385521 0.316482 0.623426 0.104 Uiso 1 1 calc GR . . . . H7C H 0.296071 0.339785 0.614106 0.104 Uiso 1 1 calc GR . . . . C8 C 0.2185(5) 0.24318(14) 0.1813(5) 0.0417(16) Uani 1 1 d . . . . . H8 H 0.252629 0.232446 0.144234 0.050 Uiso 1 1 calc R . . . . C9 C 0.0739(5) 0.21290(15) 0.0728(5) 0.0456(16) Uani 1 1 d . . . . . H9A H 0.070156 0.192475 0.106194 0.055 Uiso 1 1 calc R . . . . H9B H 0.111427 0.209671 0.026507 0.055 Uiso 1 1 calc R . . . . C10 C -0.0302(6) 0.22516(15) 0.0097(5) 0.0478(17) Uani 1 1 d . . . . . H10A H -0.026900 0.242176 -0.038226 0.057 Uiso 1 1 calc R . . . . H10B H -0.071627 0.207823 -0.032400 0.057 Uiso 1 1 calc R . . . . C11 C -0.1660(5) 0.23264(15) 0.0744(5) 0.0434(15) Uani 1 1 d . . . . . H11 H -0.202426 0.218308 0.021125 0.052 Uiso 1 1 calc R . . . . C12 C -0.2184(5) 0.24703(15) 0.1367(5) 0.0424(15) Uani 1 1 d . . . . . C13 C -0.3229(6) 0.23786(18) 0.1097(6) 0.060(2) Uani 1 1 d . . . . . H13 H -0.349153 0.220572 0.063864 0.072 Uiso 1 1 calc R . . . . C14 C -0.3825(6) 0.2541(2) 0.1502(7) 0.071(2) Uani 1 1 d . . . . . H14 H -0.449308 0.247813 0.132502 0.085 Uiso 1 1 calc R . . . . C15 C -0.3447(5) 0.28040(19) 0.2186(6) 0.058(2) Uani 1 1 d . . . . . H15 H -0.387283 0.291490 0.244936 0.069 Uiso 1 1 calc R . . . . C16 C -0.2456(5) 0.29017(15) 0.2478(5) 0.0391(14) Uani 1 1 d . . . . . C17 C -0.1770(4) 0.27281(13) 0.2082(4) 0.0314(13) Uani 1 1 d . . . . . C18 C -0.2694(6) 0.33684(18) 0.3383(7) 0.063(2) Uani 1 1 d . . . . . H18A H -0.316252 0.346435 0.274603 0.094 Uiso 1 1 calc GR . . . . H18B H -0.231016 0.353495 0.385283 0.094 Uiso 1 1 calc GR . . . . H18C H -0.305630 0.324666 0.373103 0.094 Uiso 1 1 calc GR . . . . C19 C 0.0233(4) 0.22026(13) 0.3004(4) 0.0291(12) Uani 1 1 d . . . . . C20 C 0.0391(4) 0.29903(13) 0.1212(4) 0.0305(13) Uani 1 1 d . . . . . C21 C 0.0365(5) 0.40464(13) 0.0812(4) 0.0328(13) Uani 1 1 d . . . . . C31 C 0.0576(4) 0.44468(12) 0.3684(4) 0.0272(12) Uani 1 1 d . . . . . C32 C 0.2065(4) 0.47435(13) 0.2484(4) 0.0312(13) Uani 1 1 d . . . . . C33 C 0.2306(5) 0.50767(14) 0.2392(5) 0.0368(14) Uani 1 1 d . . . . . C34 C 0.3271(5) 0.51910(16) 0.2917(5) 0.0440(16) Uani 1 1 d . . . . . H34 H 0.341248 0.540798 0.286368 0.053 Uiso 1 1 calc R . . . . C35 C 0.4039(5) 0.49838(18) 0.3530(6) 0.0539(18) Uani 1 1 d . . . . . H35 H 0.468778 0.506311 0.387649 0.065 Uiso 1 1 calc R . . . . C36 C 0.3842(5) 0.46697(17) 0.3620(5) 0.0493(17) Uani 1 1 d . . . . . H36 H 0.436389 0.453503 0.402522 0.059 Uiso 1 1 calc R . . . . C37 C 0.2866(5) 0.45386(14) 0.3118(5) 0.0351(13) Uani 1 1 d . . . . . C38 C 0.2736(5) 0.41980(15) 0.3247(5) 0.0385(14) Uani 1 1 d . . . . . H38 H 0.331624 0.407744 0.358680 0.046 Uiso 1 1 calc R . . . . C39 C 0.1853(5) 0.36906(13) 0.3011(5) 0.0396(14) Uani 1 1 d . . . . . H39A H 0.246051 0.361116 0.356502 0.048 Uiso 1 1 calc R . . . . H39B H 0.179851 0.359199 0.234018 0.048 Uiso 1 1 calc R . . . . C40 C 0.0929(5) 0.36106(14) 0.3276(5) 0.0402(15) Uani 1 1 d . . . . . H40A H 0.077209 0.338244 0.316631 0.048 Uiso 1 1 calc R . . . . H40B H 0.105218 0.366288 0.401309 0.048 Uiso 1 1 calc R . . . . C41 C -0.0797(5) 0.36766(14) 0.2101(4) 0.0365(14) Uani 1 1 d . . . . . H41 H -0.087348 0.345887 0.222038 0.044 Uiso 1 1 calc R . . . . C42 C -0.1680(5) 0.38548(14) 0.1409(5) 0.0378(14) Uani 1 1 d . . . . . C43 C -0.2564(5) 0.36709(16) 0.0931(5) 0.0481(17) Uani 1 1 d . . . . . H43 H -0.254206 0.344843 0.102736 0.058 Uiso 1 1 calc R . . . . C44 C -0.3460(6) 0.38164(18) 0.0322(6) 0.0558(18) Uani 1 1 d . . . . . H44 H -0.403673 0.369251 0.000198 0.067 Uiso 1 1 calc R . . . . C45 C -0.3497(5) 0.41504(17) 0.0190(5) 0.0501(17) Uani 1 1 d . . . . . H45 H -0.410393 0.424750 -0.022048 0.060 Uiso 1 1 calc R . . . . C46 C -0.2659(5) 0.43386(15) 0.0651(5) 0.0399(14) Uani 1 1 d . . . . . C47 C -0.1709(4) 0.41917(14) 0.1263(4) 0.0345(13) Uani 1 1 d . . . . . C48 C -0.3549(6) 0.48245(18) -0.0054(6) 0.067(2) Uani 1 1 d . . . . . H48A H -0.373347 0.475997 -0.078414 0.100 Uiso 1 1 calc GR . . . . H48B H -0.344716 0.505385 0.000220 0.100 Uiso 1 1 calc GR . . . . H48C H -0.407739 0.476695 0.019235 0.100 Uiso 1 1 calc GR . . . . C49 C 0.1701(7) 0.55870(16) 0.1638(6) 0.070(2) Uani 1 1 d . . . . . H49A H 0.108708 0.569080 0.119812 0.106 Uiso 1 1 calc GR . . . . H49B H 0.218693 0.560092 0.130153 0.106 Uiso 1 1 calc GR . . . . H49C H 0.196271 0.569194 0.231922 0.106 Uiso 1 1 calc GR . . . . C50 C 0.0470(4) 0.48572(14) 0.7396(4) 0.0338(13) Uani 1 1 d . . . . . H50 H 0.006582 0.503521 0.737338 0.041 Uiso 1 1 calc R . . . . C51 C 0.0805(5) 0.48338(16) 0.9295(4) 0.0462(16) Uani 1 1 d . . . . . H51A H 0.037482 0.502006 0.913427 0.069 Uiso 1 1 calc GR . . . . H51B H 0.145814 0.489124 0.980150 0.069 Uiso 1 1 calc GR . . . . H51C H 0.051688 0.466795 0.959061 0.069 Uiso 1 1 calc GR . . . . C52 C 0.1512(6) 0.44327(18) 0.8428(6) 0.062(2) Uani 1 1 d . . . . . H52A H 0.164430 0.439938 0.778847 0.094 Uiso 1 1 calc GR . . . . H52B H 0.115985 0.424904 0.855296 0.094 Uiso 1 1 calc GR . . . . H52C H 0.213761 0.445997 0.901905 0.094 Uiso 1 1 calc GR . . . . C53 C 0.1982(5) 0.53179(15) 0.6165(5) 0.0427(15) Uani 1 1 d . . . . . H53 H 0.174901 0.535351 0.671509 0.051 Uiso 1 1 calc R . . . . C54 C 0.3622(7) 0.5524(3) 0.7308(7) 0.108(4) Uani 1 1 d . . . . . H54A H 0.336327 0.548782 0.786224 0.162 Uiso 1 1 calc GR . . . . H54B H 0.370546 0.575159 0.723418 0.162 Uiso 1 1 calc GR . . . . H54C H 0.426108 0.541786 0.748765 0.162 Uiso 1 1 calc GR . . . . C55 C 0.3301(6) 0.5329(2) 0.5464(6) 0.067(2) Uani 1 1 d . . . . . H55A H 0.275246 0.526095 0.483552 0.100 Uiso 1 1 calc GR . . . . H55B H 0.379821 0.516086 0.568908 0.100 Uiso 1 1 calc GR . . . . H55C H 0.359954 0.552064 0.531037 0.100 Uiso 1 1 calc GR . . . . O5 O 0.1717(10) 0.3587(3) -0.0488(10) 0.0503(9) Uani 0.338(5) 1 d D . . A 1 O6 O -0.1202(8) 0.3376(5) -0.0904(15) 0.0590(11) Uani 0.277(8) 1 d D . . A 1 O7X O 0.0561(5) 0.36759(14) -0.1988(5) 0.0387(14) Uani 0.649(6) 1 d D . . A 1 N6X N -0.0049(12) 0.3889(5) -0.3602(12) 0.048(3) Uani 0.649(6) 1 d D . . A 1 N7 N -0.2984(11) 0.3263(6) -0.157(2) 0.0590(11) Uani 0.277(8) 1 d D . . A 1 N8X N 0.3233(13) 0.3752(5) 0.0714(9) 0.0503(9) Uani 0.338(5) 1 d D . . A 1 C22X C -0.2071(11) 0.3435(6) -0.1520(18) 0.0590(11) Uani 0.277(8) 1 d D . . A 1 H22X H -0.215156 0.360438 -0.199498 0.071 Uiso 0.277(8) 1 calc R . . A 1 C23 C -0.287(2) 0.2992(6) -0.087(2) 0.0590(11) Uani 0.277(8) 1 d D . . A 1 H23A H -0.216340 0.294010 -0.053974 0.089 Uiso 0.277(8) 1 calc GR . . A 1 H23B H -0.322378 0.280989 -0.127549 0.089 Uiso 0.277(8) 1 calc GR . . A 1 H23C H -0.313270 0.304572 -0.033675 0.089 Uiso 0.277(8) 1 calc GR . . A 1 C24 C -0.3926(9) 0.3374(4) -0.2326(11) 0.0590(11) Uani 0.5 1 d D . . A 1 H24A H -0.423628 0.351728 -0.197865 0.089 Uiso 0.5 1 calc GR . . A 1 H24B H -0.436195 0.319262 -0.261068 0.089 Uiso 0.5 1 calc GR . . A 1 H24C H -0.381318 0.348606 -0.289358 0.089 Uiso 0.5 1 calc GR . . A 1 C25X C 0.2312(13) 0.3551(6) 0.0394(12) 0.0503(9) Uani 0.338(5) 1 d D . . A 1 H25X H 0.220347 0.340403 0.086002 0.060 Uiso 0.338(5) 1 calc R . . A 1 C26X C 0.3569(14) 0.3902(5) -0.0052(14) 0.0503(9) Uani 0.338(5) 1 d D . . A 1 H26A H 0.380197 0.373937 -0.041305 0.075 Uiso 0.338(5) 1 calc GR . . A 1 H26B H 0.410940 0.404857 0.030361 0.075 Uiso 0.338(5) 1 calc GR . . A 1 H26C H 0.301950 0.401839 -0.056137 0.075 Uiso 0.338(5) 1 calc GR . . A 1 C27X C 0.4000(11) 0.3736(5) 0.1758(12) 0.0503(9) Uani 0.338(5) 1 d D . . A 1 H27A H 0.373021 0.363719 0.223799 0.075 Uiso 0.338(5) 1 calc GR . . A 1 H27B H 0.422722 0.395050 0.200112 0.075 Uiso 0.338(5) 1 calc GR . . A 1 H27C H 0.455717 0.361081 0.173431 0.075 Uiso 0.338(5) 1 calc GR . . A 1 C28X C -0.014(4) 0.3755(17) -0.274(2) 0.065(6) Uani 0.649(6) 1 d D . . A 1 H28X H -0.078627 0.372311 -0.273907 0.079 Uiso 0.649(6) 1 calc R . . A 1 C29X C 0.0860(14) 0.3903(4) -0.3813(13) 0.098(4) Uani 0.649(6) 1 d . . . A 1 H29A H 0.142910 0.389658 -0.315264 0.147 Uiso 0.649(6) 1 calc GR . . A 1 H29B H 0.087411 0.409931 -0.418345 0.147 Uiso 0.649(6) 1 calc GR . . A 1 H29C H 0.088678 0.372162 -0.424469 0.147 Uiso 0.649(6) 1 calc GR . . A 1 C30X C -0.0924(15) 0.4039(4) -0.4417(13) 0.098(4) Uani 0.649(6) 1 d . . . A 1 H30A H -0.118686 0.389683 -0.501788 0.147 Uiso 0.649(6) 1 calc GR . . A 1 H30B H -0.072501 0.423911 -0.464064 0.147 Uiso 0.649(6) 1 calc GR . . A 1 H30C H -0.143507 0.407978 -0.412813 0.147 Uiso 0.649(6) 1 calc GR . . A 1 O5X O 0.1981(6) 0.34729(17) 0.0175(6) 0.0503(9) Uani 0.662(5) 1 d D . . A 2 O6X O -0.1226(5) 0.34823(18) -0.1414(6) 0.0590(11) Uani 0.723(8) 1 d D . . A 2 O7 O -0.0331(9) 0.3725(3) -0.2135(7) 0.0387(14) Uani 0.351(6) 1 d D . . A 2 N6 N -0.038(3) 0.3848(11) -0.381(2) 0.048(3) Uani 0.351(6) 1 d D . . A 2 N7B N -0.2738(6) 0.3260(2) -0.1544(9) 0.0590(11) Uani 0.723(8) 1 d D . . A 2 N8 N 0.3462(6) 0.3757(2) 0.1013(7) 0.0503(9) Uani 0.662(5) 1 d D . . A 2 C22 C -0.1647(7) 0.3266(2) -0.1118(8) 0.0590(11) Uani 0.723(8) 1 d D . . A 2 H22 H -0.127709 0.310975 -0.063661 0.071 Uiso 0.723(8) 1 calc R . . A 2 C23X C -0.3245(8) 0.3001(3) -0.1234(9) 0.0590(11) Uani 0.723(8) 1 d D . . A 2 H23D H -0.287277 0.280471 -0.117538 0.089 Uiso 0.723(8) 1 calc GR . . A 2 H23E H -0.391159 0.297562 -0.176001 0.089 Uiso 0.723(8) 1 calc GR . . A 2 H23F H -0.328992 0.305113 -0.055803 0.089 Uiso 0.723(8) 1 calc GR . . A 2 C24X C -0.3288(10) 0.3531(3) -0.2099(11) 0.0590(11) Uani 0.5 1 d D . . A 2 H24D H -0.283744 0.371068 -0.200917 0.089 Uiso 0.5 1 calc GR . . A 2 H24E H -0.379685 0.358657 -0.182123 0.089 Uiso 0.5 1 calc GR . . A 2 H24F H -0.360114 0.348071 -0.284277 0.089 Uiso 0.5 1 calc GR . . A 2 C25 C 0.2482(7) 0.3706(2) 0.0247(7) 0.0503(9) Uani 0.662(5) 1 d D . . A 2 H25 H 0.220627 0.387077 -0.024314 0.060 Uiso 0.662(5) 1 calc R . . A 2 C26 C 0.4001(7) 0.4044(2) 0.0984(8) 0.0503(9) Uani 0.662(5) 1 d D . . A 2 H26D H 0.364436 0.416060 0.033958 0.075 Uiso 0.662(5) 1 calc GR . . A 2 H26E H 0.466134 0.398860 0.100434 0.075 Uiso 0.662(5) 1 calc GR . . A 2 H26F H 0.406085 0.417671 0.158708 0.075 Uiso 0.662(5) 1 calc GR . . A 2 C27 C 0.3887(7) 0.3542(3) 0.1883(7) 0.0503(9) Uani 0.662(5) 1 d D . . A 2 H27D H 0.339743 0.338086 0.186866 0.075 Uiso 0.662(5) 1 calc GR . . A 2 H27E H 0.408298 0.365945 0.254047 0.075 Uiso 0.662(5) 1 calc GR . . A 2 H27F H 0.446896 0.343847 0.182812 0.075 Uiso 0.662(5) 1 calc GR . . A 2 C28 C 0.002(8) 0.376(3) -0.279(4) 0.065(6) Uani 0.351(6) 1 d D . . A 2 H28 H 0.070821 0.371074 -0.255979 0.079 Uiso 0.351(6) 1 calc R . . A 2 C29 C 0.027(3) 0.3855(8) -0.437(2) 0.098(4) Uani 0.351(6) 1 d . . . A 2 H29D H 0.030755 0.407130 -0.461211 0.147 Uiso 0.351(6) 1 calc GR . . A 2 H29E H 0.001680 0.371391 -0.497738 0.147 Uiso 0.351(6) 1 calc GR . . A 2 H29F H 0.092782 0.378533 -0.391579 0.147 Uiso 0.351(6) 1 calc GR . . A 2 C30 C -0.123(3) 0.4074(9) -0.404(3) 0.098(4) Uani 0.351(6) 1 d . . . A 2 H30D H -0.185109 0.396334 -0.442718 0.147 Uiso 0.351(6) 1 calc GR . . A 2 H30E H -0.114689 0.425103 -0.445355 0.147 Uiso 0.351(6) 1 calc GR . . A 2 H30F H -0.125474 0.415320 -0.337922 0.147 Uiso 0.351(6) 1 calc GR . . A 2 Cl1 Cl 0.41196(14) 0.62274(4) 0.49866(14) 0.0542(4) Uani 1 1 d . . . . . O16 O 0.3821(4) 0.65530(13) 0.4767(5) 0.0754(16) Uani 1 1 d . . . . . O17 O 0.4038(6) 0.61310(18) 0.5976(5) 0.117(3) Uani 1 1 d . . . . . O18 O 0.3511(6) 0.60277(17) 0.4153(5) 0.119(3) Uani 1 1 d . . . . . O19 O 0.5133(5) 0.61891(17) 0.5079(7) 0.115(3) Uani 1 1 d . . . . . O14 O 0.4159(5) 0.4514(2) 0.8739(5) 0.117(3) Uani 1 1 d . . . . . N15 N 0.3658(5) 0.43585(17) 0.7034(5) 0.0681(18) Uani 1 1 d . . . . . C59 C 0.3620(7) 0.4553(3) 0.7784(8) 0.087(3) Uani 1 1 d . . . . . H59 H 0.317535 0.472674 0.759552 0.104 Uiso 1 1 calc R . . . . C60 C 0.4431(8) 0.4117(3) 0.7241(9) 0.128(5) Uani 1 1 d . . . . . H60A H 0.508110 0.421899 0.750062 0.192 Uiso 1 1 calc GR . . . . H60B H 0.434317 0.400296 0.659411 0.192 Uiso 1 1 calc GR . . . . H60C H 0.438403 0.396828 0.776526 0.192 Uiso 1 1 calc GR . . . . C61 C 0.2973(9) 0.4376(4) 0.5940(8) 0.139(5) Uani 1 1 d . . . . . H61A H 0.250384 0.454913 0.586012 0.209 Uiso 1 1 calc GR . . . . H61B H 0.261251 0.417609 0.574124 0.209 Uiso 1 1 calc GR . . . . H61C H 0.334817 0.441460 0.548893 0.209 Uiso 1 1 calc GR . . . . O15 O 0.2890(7) 0.34174(19) 0.7804(6) 0.129(3) Uani 1 1 d . . . . . N14 N 0.3414(5) 0.30690(15) 0.9194(5) 0.0589(16) Uani 1 1 d . . . . . C56 C 0.2720(7) 0.3227(2) 0.8403(7) 0.073(2) Uani 1 1 d . . . . . H56 H 0.204780 0.318795 0.829837 0.088 Uiso 1 1 calc R . . . . C57 C 0.4461(7) 0.3107(3) 0.9376(10) 0.122(4) Uani 1 1 d . . . . . H57A H 0.481312 0.317963 1.009283 0.183 Uiso 1 1 calc GR . . . . H57B H 0.453823 0.326282 0.888600 0.183 Uiso 1 1 calc GR . . . . H57C H 0.473428 0.290363 0.927194 0.183 Uiso 1 1 calc GR . . . . C58 C 0.3143(6) 0.28609(17) 0.9887(6) 0.065(2) Uani 1 1 d . . . . . H58A H 0.330004 0.296400 1.056571 0.097 Uiso 1 1 calc GR . . . . H58B H 0.351368 0.266256 0.997955 0.097 Uiso 1 1 calc GR . . . . H58C H 0.243332 0.281614 0.958191 0.097 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 Ru1 0.0321(3) 0.0286(2) 0.0186(2) 0.00334(16) 0.0136(2) 0.00233(18) Ru2 0.0326(3) 0.0289(2) 0.0222(2) -0.00287(18) 0.0111(2) 0.00367(19) Co1 0.0582(6) 0.0272(4) 0.0195(4) -0.0015(3) 0.0205(4) -0.0007(4) Co2 0.0313(6) 0.0336(5) 0.0212(5) -0.0030(4) 0.0143(5) 0.0010(5) O1 0.027(2) 0.038(2) 0.027(2) 0.0023(16) 0.0153(17) -0.0025(17) O2 0.029(2) 0.035(2) 0.028(2) 0.0001(16) 0.0145(18) -0.0015(17) O3 0.046(3) 0.059(3) 0.033(2) -0.001(2) 0.015(2) -0.018(2) O4 0.041(3) 0.050(2) 0.047(3) -0.003(2) 0.027(2) 0.011(2) O8 0.036(2) 0.034(2) 0.0222(19) -0.0014(16) 0.0108(18) 0.0024(18) O9 0.027(2) 0.040(2) 0.033(2) -0.0096(17) 0.0080(18) 0.0014(18) O10 0.050(3) 0.039(2) 0.041(2) 0.0068(19) 0.011(2) -0.001(2) O11 0.034(3) 0.051(3) 0.059(3) -0.011(2) 0.002(2) 0.007(2) O12 0.032(2) 0.055(3) 0.031(2) -0.004(2) 0.012(2) -0.005(2) O13 0.046(3) 0.044(2) 0.026(2) -0.0001(17) 0.019(2) 0.005(2) N1 0.042(3) 0.034(3) 0.022(2) 0.0013(19) 0.010(2) 0.001(2) N2 0.051(4) 0.032(2) 0.025(3) 0.0037(19) 0.025(2) 0.003(2) N3 0.050(3) 0.039(3) 0.033(3) 0.010(2) 0.025(3) 0.011(2) N4 0.076(4) 0.030(3) 0.025(3) 0.000(2) 0.022(3) 0.002(3) N5 0.055(4) 0.030(2) 0.028(3) -0.004(2) 0.009(2) 0.007(2) N9 0.036(3) 0.035(2) 0.022(2) -0.0046(19) 0.014(2) 0.000(2) N10 0.041(3) 0.031(2) 0.023(2) -0.0001(19) 0.011(2) 0.008(2) N11 0.036(3) 0.032(2) 0.024(2) 0.003(2) 0.011(2) 0.003(2) N12 0.045(4) 0.085(4) 0.042(3) -0.007(3) 0.016(3) -0.024(3) N13 0.041(3) 0.046(3) 0.023(2) 0.002(2) 0.014(2) 0.008(2) C1 0.034(4) 0.038(3) 0.031(3) 0.013(2) 0.013(3) 0.004(3) C2 0.040(4) 0.052(4) 0.044(4) 0.022(3) 0.028(3) 0.014(3) C3 0.040(4) 0.066(4) 0.062(5) 0.025(4) 0.030(4) 0.018(4) C4 0.035(4) 0.079(5) 0.063(5) 0.024(4) 0.022(4) 0.003(4) C5 0.037(4) 0.065(4) 0.048(4) 0.019(3) 0.012(3) -0.003(3) C6 0.030(3) 0.049(4) 0.034(3) 0.012(3) 0.011(3) -0.003(3) C7 0.068(6) 0.100(6) 0.037(4) -0.012(4) 0.015(4) -0.043(5) C8 0.047(4) 0.041(3) 0.050(4) 0.013(3) 0.033(4) 0.007(3) C9 0.057(5) 0.046(3) 0.046(4) -0.006(3) 0.034(4) 0.000(3) C10 0.072(5) 0.043(3) 0.033(3) -0.015(3) 0.026(4) -0.011(3) C11 0.045(4) 0.046(3) 0.035(4) -0.001(3) 0.011(3) -0.001(3) C12 0.038(4) 0.045(3) 0.039(4) 0.005(3) 0.008(3) -0.006(3) C13 0.051(5) 0.065(5) 0.058(5) -0.002(4) 0.013(4) -0.019(4) C14 0.037(5) 0.102(7) 0.073(6) -0.006(5) 0.019(4) -0.023(5) C15 0.033(4) 0.082(5) 0.064(5) 0.012(4) 0.025(4) 0.002(4) C16 0.036(4) 0.049(4) 0.035(3) 0.007(3) 0.016(3) 0.002(3) C17 0.039(4) 0.035(3) 0.024(3) 0.009(2) 0.017(3) 0.002(3) C18 0.056(5) 0.067(5) 0.077(5) -0.002(4) 0.039(5) 0.024(4) C19 0.027(3) 0.035(3) 0.031(3) 0.003(2) 0.017(3) 0.006(2) C20 0.033(3) 0.031(3) 0.030(3) 0.005(2) 0.015(3) 0.008(2) C21 0.039(4) 0.027(3) 0.028(3) -0.003(2) 0.008(3) 0.001(2) C31 0.025(3) 0.029(3) 0.026(3) 0.002(2) 0.008(2) 0.001(2) C32 0.039(4) 0.041(3) 0.022(3) -0.005(2) 0.021(3) -0.002(3) C33 0.042(4) 0.042(3) 0.033(3) -0.001(3) 0.021(3) 0.000(3) C34 0.045(4) 0.046(4) 0.045(4) -0.003(3) 0.022(3) -0.011(3) C35 0.037(4) 0.066(5) 0.060(5) -0.007(4) 0.019(4) -0.011(4) C36 0.036(4) 0.062(4) 0.045(4) 0.009(3) 0.010(3) 0.009(3) C37 0.035(4) 0.037(3) 0.039(3) -0.004(3) 0.020(3) 0.002(3) C38 0.029(4) 0.048(4) 0.034(3) -0.002(3) 0.008(3) 0.010(3) C39 0.044(4) 0.037(3) 0.035(3) 0.002(3) 0.011(3) 0.012(3) C40 0.055(4) 0.033(3) 0.030(3) 0.001(3) 0.013(3) 0.004(3) C41 0.053(4) 0.037(3) 0.025(3) -0.005(2) 0.021(3) -0.001(3) C42 0.041(4) 0.044(3) 0.028(3) -0.003(3) 0.013(3) -0.006(3) C43 0.054(5) 0.048(4) 0.044(4) -0.008(3) 0.020(4) -0.016(3) C44 0.048(5) 0.061(4) 0.056(5) -0.004(4) 0.015(4) -0.017(4) C45 0.035(4) 0.065(4) 0.041(4) -0.003(3) 0.004(3) -0.004(3) C46 0.040(4) 0.046(4) 0.030(3) -0.005(3) 0.009(3) 0.004(3) C47 0.033(4) 0.047(3) 0.026(3) -0.006(3) 0.013(3) 0.002(3) C48 0.047(5) 0.066(5) 0.067(5) -0.001(4) -0.003(4) 0.017(4) C49 0.091(7) 0.036(4) 0.073(5) 0.012(4) 0.017(5) -0.005(4) C50 0.039(4) 0.038(3) 0.026(3) 0.001(2) 0.015(3) 0.002(3) C51 0.059(5) 0.059(4) 0.023(3) 0.007(3) 0.018(3) 0.011(3) C52 0.069(6) 0.068(5) 0.042(4) 0.004(4) 0.011(4) 0.026(4) C53 0.043(4) 0.057(4) 0.035(4) -0.008(3) 0.023(3) -0.008(3) C54 0.082(7) 0.185(11) 0.057(5) -0.029(6) 0.025(5) -0.071(7) C55 0.040(4) 0.096(6) 0.077(5) -0.013(5) 0.037(4) -0.005(4) O5 0.037(3) 0.062(2) 0.049(2) 0.002(2) 0.013(2) 0.0019(19) O6 0.052(3) 0.073(3) 0.055(3) -0.0009(19) 0.024(2) 0.000(2) O7X 0.058(4) 0.042(3) 0.023(3) 0.006(2) 0.024(3) 0.002(3) N6X 0.055(13) 0.058(7) 0.014(7) 0.013(6) -0.008(6) -0.017(8) N7 0.052(3) 0.073(3) 0.055(3) -0.0009(19) 0.024(2) 0.000(2) N8X 0.037(3) 0.062(2) 0.049(2) 0.002(2) 0.013(2) 0.0019(19) C22X 0.052(3) 0.073(3) 0.055(3) -0.0009(19) 0.024(2) 0.000(2) C23 0.052(3) 0.073(3) 0.055(3) -0.0009(19) 0.024(2) 0.000(2) C24 0.052(3) 0.073(3) 0.055(3) -0.0009(19) 0.024(2) 0.000(2) C25X 0.037(3) 0.062(2) 0.049(2) 0.002(2) 0.013(2) 0.0019(19) C26X 0.037(3) 0.062(2) 0.049(2) 0.002(2) 0.013(2) 0.0019(19) C27X 0.037(3) 0.062(2) 0.049(2) 0.002(2) 0.013(2) 0.0019(19) C28X 0.070(18) 0.070(5) 0.043(5) 0.027(5) 0.005(6) -0.030(13) C29X 0.125(12) 0.103(7) 0.060(8) 0.020(6) 0.028(6) -0.015(7) C30X 0.125(12) 0.103(7) 0.060(8) 0.020(6) 0.028(6) -0.015(7) O5X 0.037(3) 0.062(2) 0.049(2) 0.002(2) 0.013(2) 0.0019(19) O6X 0.052(3) 0.073(3) 0.055(3) -0.0009(19) 0.024(2) 0.000(2) O7 0.058(4) 0.042(3) 0.023(3) 0.006(2) 0.024(3) 0.002(3) N6 0.055(13) 0.058(7) 0.014(7) 0.013(6) -0.008(6) -0.017(8) N7B 0.052(3) 0.073(3) 0.055(3) -0.0009(19) 0.024(2) 0.000(2) N8 0.037(3) 0.062(2) 0.049(2) 0.002(2) 0.013(2) 0.0019(19) C22 0.052(3) 0.073(3) 0.055(3) -0.0009(19) 0.024(2) 0.000(2) C23X 0.052(3) 0.073(3) 0.055(3) -0.0009(19) 0.024(2) 0.000(2) C24X 0.052(3) 0.073(3) 0.055(3) -0.0009(19) 0.024(2) 0.000(2) C25 0.037(3) 0.062(2) 0.049(2) 0.002(2) 0.013(2) 0.0019(19) C26 0.037(3) 0.062(2) 0.049(2) 0.002(2) 0.013(2) 0.0019(19) C27 0.037(3) 0.062(2) 0.049(2) 0.002(2) 0.013(2) 0.0019(19) C28 0.070(18) 0.070(5) 0.043(5) 0.027(5) 0.005(6) -0.030(13) C29 0.125(12) 0.103(7) 0.060(8) 0.020(6) 0.028(6) -0.015(7) C30 0.125(12) 0.103(7) 0.060(8) 0.020(6) 0.028(6) -0.015(7) Cl1 0.0537(11) 0.0589(10) 0.0536(10) -0.0010(8) 0.0242(9) -0.0084(9) O16 0.071(4) 0.068(4) 0.093(4) 0.003(3) 0.037(4) 0.006(3) O17 0.178(8) 0.119(6) 0.080(5) 0.007(4) 0.077(5) 0.007(5) O18 0.150(7) 0.100(5) 0.066(4) 0.001(4) -0.008(4) -0.049(5) O19 0.084(5) 0.109(5) 0.170(7) 0.017(5) 0.070(5) 0.029(4) O14 0.071(5) 0.203(9) 0.070(4) -0.033(5) 0.016(4) 0.024(5) N15 0.058(4) 0.086(5) 0.052(4) -0.011(4) 0.010(3) 0.011(4) C59 0.065(6) 0.107(8) 0.081(7) -0.004(6) 0.018(6) 0.006(6) C60 0.095(9) 0.160(11) 0.104(9) -0.039(8) 0.008(7) 0.035(8) C61 0.117(10) 0.214(15) 0.067(7) 0.018(8) 0.011(7) -0.003(10) O15 0.182(9) 0.143(7) 0.113(6) 0.051(5) 0.115(6) 0.041(6) N14 0.044(4) 0.067(4) 0.069(4) -0.017(3) 0.024(3) -0.006(3) C56 0.082(7) 0.094(6) 0.066(5) -0.004(5) 0.055(5) 0.004(5) C57 0.057(7) 0.152(11) 0.165(11) -0.038(9) 0.050(7) -0.033(7) C58 0.070(6) 0.052(4) 0.064(5) -0.008(4) 0.015(4) -0.011(4) 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1 Ru1 O2 98.13(14) . . O1 Ru1 C19 88.49(19) . . O1 Ru1 C20 90.24(19) . . O2 Ru1 C19 93.24(17) . . O2 Ru1 C20 88.68(17) . . N1 Ru1 O1 171.13(17) . . N1 Ru1 O2 89.99(17) . . N1 Ru1 N2 81.5(2) . . N1 Ru1 C19 87.5(2) . . N1 Ru1 C20 93.5(2) . . N2 Ru1 O1 90.68(18) . . N2 Ru1 O2 170.14(17) . . N2 Ru1 C19 91.41(18) . . N2 Ru1 C20 86.85(18) . . C20 Ru1 C19 177.8(2) . . O8 Ru2 O9 97.22(15) . . O8 Ru2 C21 91.40(18) . . O8 Ru2 C31 88.93(17) . . O9 Ru2 C21 91.26(19) . . O9 Ru2 C31 85.12(18) . . N9 Ru2 O8 171.32(16) . . N9 Ru2 O9 90.58(18) . . N9 Ru2 N10 82.24(19) . . N9 Ru2 C21 84.58(19) . . N9 Ru2 C31 95.56(18) . . N10 Ru2 O8 90.15(17) . . N10 Ru2 O9 172.24(17) . . N10 Ru2 C21 91.0(2) . . N10 Ru2 C31 92.62(19) . . C21 Ru2 C31 176.4(2) . . N3 Co1 O7X 84.4(2) 4_565 . N3 Co1 O5X 96.2(2) 4_565 . N3 Co1 O7 92.1(3) 4_565 . N4 Co1 N3 89.14(18) . 4_565 N4 Co1 N5 92.93(18) . . N4 Co1 O6 77.4(5) . . N4 Co1 O7X 165.5(2) . . N4 Co1 O5X 80.7(2) . . N4 Co1 O7 160.4(4) . . N5 Co1 N3 176.8(2) . 4_565 N5 Co1 O6 90.7(6) . . N5 Co1 O7X 94.1(2) . . N5 Co1 O5X 86.5(3) . . N5 Co1 O7 85.2(3) . . O5 Co1 N3 97.1(4) . 4_565 O5 Co1 N4 106.2(4) . . O5 Co1 N5 84.6(4) . . O5 Co1 O6 174.2(7) . . O5 Co1 O7X 61.9(4) . . O6 Co1 N3 87.4(6) . 4_565 O6 Co1 O7X 115.2(5) . . O6X Co1 N4 99.7(3) . . O6X Co1 N5 89.2(2) . . O6X Co1 O5X 175.7(3) . . O6X Co1 O7 60.7(4) . . O7 Co1 O5X 118.6(4) . . O12 Co2 O12 180.0 . 3_566 O12 Co2 O13 88.86(15) 3_566 3_566 O12 Co2 O13 91.14(15) 3_566 . O12 Co2 O13 91.14(15) . 3_566 O12 Co2 O13 88.86(15) . . O12 Co2 N11 87.98(17) 3_566 3_566 O12 Co2 N11 92.02(17) . 3_566 O12 Co2 N11 87.98(17) . . O12 Co2 N11 92.02(17) 3_566 . O13 Co2 O13 180.0 3_566 . N11 Co2 O13 89.64(15) 3_566 3_566 N11 Co2 O13 90.36(15) . 3_566 N11 Co2 O13 89.64(15) . . N11 Co2 O13 90.36(15) 3_566 . N11 Co2 N11 180.00(15) 3_566 . C1 O1 Ru1 124.5(3) . . C17 O2 Ru1 123.9(3) . . C6 O3 C7 117.1(5) . . C16 O4 C18 116.0(5) . . C32 O8 Ru2 124.0(3) . . C47 O9 Ru2 122.6(3) . . C33 O10 C49 116.3(5) . . C46 O11 C48 117.3(5) . . C53 O12 Co2 129.4(4) . . C50 O13 Co2 129.8(4) . . C10 N1 Ru1 112.1(4) . . C11 N1 Ru1 125.3(4) . . C11 N1 C10 122.5(5) . . C8 N2 Ru1 125.1(4) . . C8 N2 C9 121.4(5) . . C9 N2 Ru1 113.4(4) . . C19 N3 Co1 176.2(5) . 4_566 C20 N4 Co1 162.7(5) . . C21 N5 Co1 150.5(4) . . C40 N9 Ru2 113.0(4) . . C41 N9 Ru2 126.4(4) . . C41 N9 C40 120.1(5) . . C38 N10 Ru2 126.4(4) . . C38 N10 C39 121.1(5) . . C39 N10 Ru2 112.4(4) . . C31 N11 Co2 155.1(4) . . C53 N12 C54 123.2(6) . . C53 N12 C55 118.7(6) . . C54 N12 C55 118.0(6) . . C50 N13 C51 122.2(5) . . C50 N13 C52 122.0(5) . . C52 N13 C51 115.8(5) . . O1 C1 C2 124.5(6) . . O1 C1 C6 118.1(5) . . C6 C1 C2 117.3(6) . . C3 C2 C1 117.6(7) . . C3 C2 C8 118.1(6) . . C8 C2 C1 123.9(6) . . C2 C3 H3 118.2 . . C4 C3 C2 123.7(7) . . C4 C3 H3 118.2 . . C3 C4 H4 119.9 . . C3 C4 C5 120.3(7) . . C5 C4 H4 119.9 . . C4 C5 H5 121.0 . . C6 C5 C4 118.1(7) . . C6 C5 H5 121.0 . . O3 C6 C1 113.9(5) . . O3 C6 C5 123.1(6) . . C5 C6 C1 123.0(6) . . O3 C7 H7A 109.5 . . O3 C7 H7B 109.5 . . O3 C7 H7C 109.5 . . H7A C7 H7B 109.5 . . H7A C7 H7C 109.5 . . H7B C7 H7C 109.5 . . N2 C8 C2 126.6(6) . . N2 C8 H8 116.7 . . C2 C8 H8 116.7 . . N2 C9 H9A 110.3 . . N2 C9 H9B 110.3 . . N2 C9 C10 107.3(5) . . H9A C9 H9B 108.5 . . C10 C9 H9A 110.3 . . C10 C9 H9B 110.3 . . N1 C10 C9 108.1(5) . . N1 C10 H10A 110.1 . . N1 C10 H10B 110.1 . . C9 C10 H10A 110.1 . . C9 C10 H10B 110.1 . . H10A C10 H10B 108.4 . . N1 C11 H11 117.0 . . N1 C11 C12 126.1(6) . . C12 C11 H11 117.0 . . C11 C12 C13 116.8(6) . . C17 C12 C11 122.3(6) . . C17 C12 C13 120.1(6) . . C12 C13 H13 119.6 . . C14 C13 C12 120.7(7) . . C14 C13 H13 119.6 . . C13 C14 H14 119.7 . . C13 C14 C15 120.6(7) . . C15 C14 H14 119.7 . . C14 C15 H15 119.3 . . C16 C15 C14 121.3(7) . . C16 C15 H15 119.3 . . O4 C16 C15 126.2(6) . . O4 C16 C17 113.6(5) . . C15 C16 C17 120.2(6) . . O2 C17 C12 126.0(5) . . O2 C17 C16 117.0(5) . . C12 C17 C16 116.9(6) . . O4 C18 H18A 109.5 . . O4 C18 H18B 109.5 . . O4 C18 H18C 109.5 . . H18A C18 H18B 109.5 . . H18A C18 H18C 109.5 . . H18B C18 H18C 109.5 . . N3 C19 Ru1 174.6(5) . . N4 C20 Ru1 175.6(5) . . N5 C21 Ru2 171.2(5) . . N11 C31 Ru2 167.8(5) . . O8 C32 C33 117.5(5) . . O8 C32 C37 125.1(5) . . C37 C32 C33 117.3(5) . . O10 C33 C32 113.7(5) . . O10 C33 C34 125.6(5) . . C34 C33 C32 120.6(6) . . C33 C34 H34 119.7 . . C33 C34 C35 120.6(6) . . C35 C34 H34 119.7 . . C34 C35 H35 119.9 . . C36 C35 C34 120.3(7) . . C36 C35 H35 119.9 . . C35 C36 H36 119.0 . . C35 C36 C37 122.0(6) . . C37 C36 H36 119.0 . . C32 C37 C38 123.0(6) . . C36 C37 C32 119.2(5) . . C36 C37 C38 117.7(6) . . N10 C38 C37 125.9(6) . . N10 C38 H38 117.1 . . C37 C38 H38 117.1 . . N10 C39 H39A 110.4 . . N10 C39 H39B 110.4 . . N10 C39 C40 106.7(5) . . H39A C39 H39B 108.6 . . C40 C39 H39A 110.4 . . C40 C39 H39B 110.4 . . N9 C40 C39 107.0(4) . . N9 C40 H40A 110.3 . . N9 C40 H40B 110.3 . . C39 C40 H40A 110.3 . . C39 C40 H40B 110.3 . . H40A C40 H40B 108.6 . . N9 C41 H41 118.2 . . N9 C41 C42 123.7(5) . . C42 C41 H41 118.2 . . C43 C42 C41 115.7(6) . . C43 C42 C47 119.8(6) . . C47 C42 C41 124.3(6) . . C42 C43 H43 119.6 . . C44 C43 C42 120.9(6) . . C44 C43 H43 119.6 . . C43 C44 H44 120.2 . . C43 C44 C45 119.6(7) . . C45 C44 H44 120.2 . . C44 C45 H45 119.3 . . C46 C45 C44 121.4(7) . . C46 C45 H45 119.3 . . O11 C46 C45 125.4(6) . . O11 C46 C47 114.6(5) . . C45 C46 C47 120.0(6) . . O9 C47 C42 125.7(6) . . O9 C47 C46 115.9(5) . . C42 C47 C46 118.3(6) . . O11 C48 H48A 109.5 . . O11 C48 H48B 109.5 . . O11 C48 H48C 109.5 . . H48A C48 H48B 109.5 . . H48A C48 H48C 109.5 . . H48B C48 H48C 109.5 . . O10 C49 H49A 109.5 . . O10 C49 H49B 109.5 . . O10 C49 H49C 109.5 . . H49A C49 H49B 109.5 . . H49A C49 H49C 109.5 . . H49B C49 H49C 109.5 . . O13 C50 N13 124.9(5) . . O13 C50 H50 117.6 . . N13 C50 H50 117.6 . . N13 C51 H51A 109.5 . . N13 C51 H51B 109.5 . . N13 C51 H51C 109.5 . . H51A C51 H51B 109.5 . . H51A C51 H51C 109.5 . . H51B C51 H51C 109.5 . . N13 C52 H52A 109.5 . . N13 C52 H52B 109.5 . . N13 C52 H52C 109.5 . . H52A C52 H52B 109.5 . . H52A C52 H52C 109.5 . . H52B C52 H52C 109.5 . . O12 C53 N12 122.7(5) . . O12 C53 H53 118.7 . . N12 C53 H53 118.7 . . N12 C54 H54A 109.5 . . N12 C54 H54B 109.5 . . N12 C54 H54C 109.5 . . H54A C54 H54B 109.5 . . H54A C54 H54C 109.5 . . H54B C54 H54C 109.5 . . N12 C55 H55A 109.5 . . N12 C55 H55B 109.5 . . N12 C55 H55C 109.5 . . H55A C55 H55B 109.5 . . H55A C55 H55C 109.5 . . H55B C55 H55C 109.5 . . C25X O5 Co1 114.0(12) . . C22X O6 Co1 142.1(16) . . C28X O7X Co1 119.2(18) . . C28X N6X C29X 125(2) . . C28X N6X C30X 120(3) . . C29X N6X C30X 114.8(14) . . C23 N7 C22X 117.5(11) . . C24 N7 C22X 117.7(10) . . C24 N7 C23 124.8(18) . . C26X N8X C25X 122.0(10) . . C26X N8X C27X 113.2(16) . . C27X N8X C25X 122.4(10) . . O6 C22X N7 126.2(15) . . O6 C22X H22X 116.9 . . N7 C22X H22X 116.9 . . N7 C23 H23A 109.5 . . N7 C23 H23B 109.5 . . N7 C23 H23C 109.5 . . H23A C23 H23B 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . N7 C24 H24A 109.5 . . N7 C24 H24B 109.5 . . N7 C24 H24C 109.5 . . H24A C24 H24B 109.5 . . H24A C24 H24C 109.5 . . H24B C24 H24C 109.5 . . O5 C25X N8X 116.8(14) . . O5 C25X H25X 121.6 . . N8X C25X H25X 121.6 . . N8X C26X H26A 109.5 . . N8X C26X H26B 109.5 . . N8X C26X H26C 109.5 . . H26A C26X H26B 109.5 . . H26A C26X H26C 109.5 . . H26B C26X H26C 109.5 . . N8X C27X H27A 109.5 . . N8X C27X H27B 109.5 . . N8X C27X H27C 109.5 . . H27A C27X H27B 109.5 . . H27A C27X H27C 109.5 . . H27B C27X H27C 109.5 . . O7X C28X N6X 123(4) . . O7X C28X H28X 118.7 . . N6X C28X H28X 118.7 . . N6X C29X H29A 109.5 . . N6X C29X H29B 109.5 . . N6X C29X H29C 109.5 . . H29A C29X H29B 109.5 . . H29A C29X H29C 109.5 . . H29B C29X H29C 109.5 . . N6X C30X H30A 109.5 . . N6X C30X H30B 109.5 . . N6X C30X H30C 109.5 . . H30A C30X H30B 109.5 . . H30A C30X H30C 109.5 . . H30B C30X H30C 109.5 . . C25 O5X Co1 123.9(7) . . C22 O6X Co1 112.0(6) . . C28 O7 Co1 126(5) . . C28 N6 C29 116(5) . . C28 N6 C30 114(7) . . C29 N6 C30 122(3) . . C23X N7B C22 118.6(7) . . C24X N7B C22 120.2(7) . . C24X N7B C23X 120.4(10) . . C25 N8 C26 120.2(6) . . C25 N8 C27 121.0(6) . . C27 N8 C26 118.5(8) . . O6X C22 N7B 117.8(8) . . O6X C22 H22 121.1 . . N7B C22 H22 121.1 . . N7B C23X H23D 109.5 . . N7B C23X H23E 109.5 . . N7B C23X H23F 109.5 . . H23D C23X H23E 109.5 . . H23D C23X H23F 109.5 . . H23E C23X H23F 109.5 . . N7B C24X H24D 109.5 . . N7B C24X H24E 109.5 . . N7B C24X H24F 109.5 . . H24D C24X H24E 109.5 . . H24D C24X H24F 109.5 . . H24E C24X H24F 109.5 . . O5X C25 N8 125.8(8) . . O5X C25 H25 117.1 . . N8 C25 H25 117.1 . . N8 C26 H26D 109.5 . . N8 C26 H26E 109.5 . . N8 C26 H26F 109.5 . . H26D C26 H26E 109.5 . . H26D C26 H26F 109.5 . . H26E C26 H26F 109.5 . . N8 C27 H27D 109.5 . . N8 C27 H27E 109.5 . . N8 C27 H27F 109.5 . . H27D C27 H27E 109.5 . . H27D C27 H27F 109.5 . . H27E C27 H27F 109.5 . . O7 C28 N6 132(9) . . O7 C28 H28 114.1 . . N6 C28 H28 114.1 . . N6 C29 H29D 109.5 . . N6 C29 H29E 109.5 . . N6 C29 H29F 109.5 . . H29D C29 H29E 109.5 . . H29D C29 H29F 109.5 . . H29E C29 H29F 109.5 . . N6 C30 H30D 109.5 . . N6 C30 H30E 109.5 . . N6 C30 H30F 109.5 . . H30D C30 H30E 109.5 . . H30D C30 H30F 109.5 . . H30E C30 H30F 109.5 . . O16 Cl1 O17 109.8(4) . . O18 Cl1 O16 110.1(4) . . O18 Cl1 O17 110.0(4) . . O18 Cl1 O19 108.2(5) . . O19 Cl1 O16 110.2(4) . . O19 Cl1 O17 108.5(5) . . C59 N15 C60 121.7(8) . . C59 N15 C61 123.7(9) . . C60 N15 C61 114.5(8) . . O14 C59 N15 122.3(10) . . O14 C59 H59 118.9 . . N15 C59 H59 118.9 . . N15 C60 H60A 109.5 . . N15 C60 H60B 109.5 . . N15 C60 H60C 109.5 . . H60A C60 H60B 109.5 . . H60A C60 H60C 109.5 . . H60B C60 H60C 109.5 . . N15 C61 H61A 109.5 . . N15 C61 H61B 109.5 . . N15 C61 H61C 109.5 . . H61A C61 H61B 109.5 . . H61A C61 H61C 109.5 . . H61B C61 H61C 109.5 . . C56 N14 C57 120.4(8) . . C56 N14 C58 121.5(7) . . C58 N14 C57 118.2(8) . . O15 C56 N14 125.5(9) . . O15 C56 H56 117.3 . . N14 C56 H56 117.3 . . N14 C57 H57A 109.5 . . N14 C57 H57B 109.5 . . N14 C57 H57C 109.5 . . H57A C57 H57B 109.5 . . H57A C57 H57C 109.5 . . H57B C57 H57C 109.5 . . N14 C58 H58A 109.5 . . N14 C58 H58B 109.5 . . N14 C58 H58C 109.5 . . H58A C58 H58B 109.5 . . H58A C58 H58C 109.5 . . H58B C58 H58C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ru1 O1 2.026(4) . Ru1 O2 2.028(3) . Ru1 N1 1.999(5) . Ru1 N2 2.021(4) . Ru1 C19 2.064(5) . Ru1 C20 2.055(5) . Ru2 O8 2.028(4) . Ru2 O9 2.030(4) . Ru2 N9 1.993(4) . Ru2 N10 1.999(5) . Ru2 C21 2.053(5) . Ru2 C31 2.075(5) . Co1 N3 2.101(5) 4_565 Co1 N4 2.070(5) . Co1 N5 2.092(5) . Co1 O5 1.992(13) . Co1 O6 2.099(10) . Co1 O7X 2.124(5) . Co1 O5X 2.227(8) . Co1 O6X 2.054(6) . Co1 O7 2.143(8) . Co2 O12 2.067(4) . Co2 O12 2.067(4) 3_566 Co2 O13 2.155(4) . Co2 O13 2.155(4) 3_566 Co2 N11 2.106(4) . Co2 N11 2.106(4) 3_566 O1 C1 1.320(7) . O2 C17 1.314(7) . O3 C6 1.374(7) . O3 C7 1.422(8) . O4 C16 1.358(7) . O4 C18 1.446(7) . O8 C32 1.314(7) . O9 C47 1.326(7) . O10 C33 1.358(7) . O10 C49 1.428(7) . O11 C46 1.353(7) . O11 C48 1.438(8) . O12 C53 1.211(7) . O13 C50 1.253(6) . N1 C10 1.483(7) . N1 C11 1.277(8) . N2 C8 1.293(8) . N2 C9 1.455(8) . N3 C19 1.153(7) . N4 C20 1.143(7) . N5 C21 1.142(7) . N9 C40 1.474(7) . N9 C41 1.296(7) . N10 C38 1.289(7) . N10 C39 1.477(7) . N11 C31 1.153(6) . N12 C53 1.320(8) . N12 C54 1.445(9) . N12 C55 1.466(8) . N13 C50 1.306(7) . N13 C51 1.470(7) . N13 C52 1.426(8) . C1 C2 1.445(8) . C1 C6 1.420(8) . C2 C3 1.418(9) . C2 C8 1.422(9) . C3 H3 0.9300 . C3 C4 1.330(10) . C4 H4 0.9300 . C4 C5 1.430(10) . C5 H5 0.9300 . C5 C6 1.381(9) . C7 H7A 0.9600 . C7 H7B 0.9600 . C7 H7C 0.9600 . C8 H8 0.9300 . C9 H9A 0.9700 . C9 H9B 0.9700 . C9 C10 1.502(9) . C10 H10A 0.9700 . C10 H10B 0.9700 . C11 H11 0.9300 . C11 C12 1.444(9) . C12 C13 1.449(9) . C12 C17 1.415(8) . C13 H13 0.9300 . C13 C14 1.349(11) . C14 H14 0.9300 . C14 C15 1.401(11) . C15 H15 0.9300 . C15 C16 1.382(9) . C16 C17 1.464(8) . C18 H18A 0.9600 . C18 H18B 0.9600 . C18 H18C 0.9600 . C32 C33 1.439(8) . C32 C37 1.427(8) . C33 C34 1.380(9) . C34 H34 0.9300 . C34 C35 1.397(10) . C35 H35 0.9300 . C35 C36 1.346(9) . C36 H36 0.9300 . C36 C37 1.414(9) . C37 C38 1.442(8) . C38 H38 0.9300 . C39 H39A 0.9700 . C39 H39B 0.9700 . C39 C40 1.525(8) . C40 H40A 0.9700 . C40 H40B 0.9700 . C41 H41 0.9300 . C41 C42 1.462(8) . C42 C43 1.409(9) . C42 C47 1.408(8) . C43 H43 0.9300 . C43 C44 1.377(10) . C44 H44 0.9300 . C44 C45 1.394(9) . C45 H45 0.9300 . C45 C46 1.369(9) . C46 C47 1.436(8) . C48 H48A 0.9600 . C48 H48B 0.9600 . C48 H48C 0.9600 . C49 H49A 0.9600 . C49 H49B 0.9600 . C49 H49C 0.9600 . C50 H50 0.9300 . C51 H51A 0.9600 . C51 H51B 0.9600 . C51 H51C 0.9600 . C52 H52A 0.9600 . C52 H52B 0.9600 . C52 H52C 0.9600 . C53 H53 0.9300 . C54 H54A 0.9600 . C54 H54B 0.9600 . C54 H54C 0.9600 . C55 H55A 0.9600 . C55 H55B 0.9600 . C55 H55C 0.9600 . O5 C25X 1.190(11) . O6 C22X 1.236(12) . O7X C28X 1.18(4) . N6X C28X 1.34(2) . N6X C29X 1.43(3) . N6X C30X 1.46(3) . N7 C22X 1.464(10) . N7 C23 1.436(10) . N7 C24 1.429(10) . N8X C25X 1.478(10) . N8X C26X 1.432(10) . N8X C27X 1.432(10) . C22X H22X 0.9300 . C23 H23A 0.9600 . C23 H23B 0.9600 . C23 H23C 0.9600 . C24 H24A 0.9600 . C24 H24B 0.9600 . C24 H24C 0.9600 . C25X H25X 0.9300 . C26X H26A 0.9600 . C26X H26B 0.9600 . C26X H26C 0.9600 . C27X H27A 0.9600 . C27X H27B 0.9600 . C27X H27C 0.9600 . C28X H28X 0.9300 . C29X H29A 0.9600 . C29X H29B 0.9600 . C29X H29C 0.9600 . C30X H30A 0.9600 . C30X H30B 0.9600 . C30X H30C 0.9600 . O5X C25 1.185(9) . O6X C22 1.226(9) . O7 C28 1.18(4) . N6 C28 1.34(2) . N6 C29 1.40(6) . N6 C30 1.47(6) . N7B C22 1.447(9) . N7B C23X 1.440(8) . N7B C24X 1.416(9) . N8 C25 1.415(8) . N8 C26 1.424(8) . N8 C27 1.423(8) . C22 H22 0.9300 . C23X H23D 0.9600 . C23X H23E 0.9600 . C23X H23F 0.9600 . C24X H24D 0.9600 . C24X H24E 0.9600 . C24X H24F 0.9600 . C25 H25 0.9300 . C26 H26D 0.9600 . C26 H26E 0.9600 . C26 H26F 0.9600 . C27 H27D 0.9600 . C27 H27E 0.9600 . C27 H27F 0.9600 . C28 H28 0.9300 . C29 H29D 0.9600 . C29 H29E 0.9600 . C29 H29F 0.9600 . C30 H30D 0.9600 . C30 H30E 0.9600 . C30 H30F 0.9600 . Cl1 O16 1.413(5) . Cl1 O17 1.440(6) . Cl1 O18 1.409(6) . Cl1 O19 1.413(7) . O14 C59 1.245(10) . N15 C59 1.312(11) . N15 C60 1.437(12) . N15 C61 1.442(11) . C59 H59 0.9300 . C60 H60A 0.9600 . C60 H60B 0.9600 . C60 H60C 0.9600 . C61 H61A 0.9600 . C61 H61B 0.9600 . C61 H61C 0.9600 . O15 C56 1.218(9) . N14 C56 1.330(10) . N14 C57 1.429(10) . N14 C58 1.427(9) . C56 H56 0.9300 . C57 H57A 0.9600 . C57 H57B 0.9600 . C57 H57C 0.9600 . C58 H58A 0.9600 . C58 H58B 0.9600 . C58 H58C 0.9600 . 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 Ru1 O1 C1 C2 -17.0(7) Ru1 O1 C1 C6 166.7(4) Ru1 O2 C17 C12 -9.2(7) Ru1 O2 C17 C16 172.7(3) Ru1 N1 C10 C9 37.1(6) Ru1 N1 C11 C12 13.0(9) Ru1 N2 C8 C2 6.3(8) Ru1 N2 C9 C10 34.4(5) Ru2 O8 C32 C33 -161.4(3) Ru2 O8 C32 C37 21.7(6) Ru2 O9 C47 C42 18.6(7) Ru2 O9 C47 C46 -164.6(4) Ru2 N9 C40 C39 -35.6(5) Ru2 N9 C41 C42 -10.7(7) Ru2 N10 C38 C37 -3.7(8) Ru2 N10 C39 C40 -37.6(5) Co1 O5 C25X N8X -155.9(18) Co1 O6 C22X N7 163(2) Co1 O7X C28X N6X -179(4) Co1 O5X C25 N8 160.2(9) Co1 O6X C22 N7B 177.6(8) Co1 O7 C28 N6 163(9) Co2 O12 C53 N12 170.0(5) Co2 O13 C50 N13 -174.3(4) Co2 N11 C31 Ru2 -8(3) O1 C1 C2 C3 -175.2(5) O1 C1 C2 C8 -2.8(9) O1 C1 C6 O3 -2.5(7) O1 C1 C6 C5 177.9(5) O4 C16 C17 O2 1.7(7) O4 C16 C17 C12 -176.6(5) O8 C32 C33 O10 3.1(7) O8 C32 C33 C34 -178.4(5) O8 C32 C37 C36 177.0(5) O8 C32 C37 C38 -1.0(8) O10 C33 C34 C35 179.8(5) O11 C46 C47 O9 0.3(7) O11 C46 C47 C42 177.3(5) N1 C11 C12 C13 179.7(6) N1 C11 C12 C17 10.2(10) N2 C9 C10 N1 -45.2(6) N9 C41 C42 C43 176.4(5) N9 C41 C42 C47 -8.3(8) N10 C39 C40 N9 46.1(6) C1 C2 C3 C4 -2.3(10) C1 C2 C8 N2 8.8(10) C2 C1 C6 O3 -179.2(5) C2 C1 C6 C5 1.2(8) C2 C3 C4 C5 0.9(11) C3 C2 C8 N2 -178.9(6) C3 C4 C5 C6 1.7(10) C4 C5 C6 O3 177.7(5) C4 C5 C6 C1 -2.7(9) C6 C1 C2 C3 1.3(8) C6 C1 C2 C8 173.6(5) C7 O3 C6 C1 -179.8(6) C7 O3 C6 C5 -0.2(9) C8 N2 C9 C10 -143.6(5) C8 C2 C3 C4 -175.1(6) C9 N2 C8 C2 -176.0(5) C10 N1 C11 C12 -172.1(6) C11 N1 C10 C9 -138.4(6) C11 C12 C13 C14 -168.3(7) C11 C12 C17 O2 -11.9(9) C11 C12 C17 C16 166.2(5) C12 C13 C14 C15 0.5(12) C13 C12 C17 O2 178.9(6) C13 C12 C17 C16 -3.0(8) C13 C14 C15 C16 -0.9(12) C14 C15 C16 O4 178.4(7) C14 C15 C16 C17 -0.7(10) C15 C16 C17 O2 -179.1(5) C15 C16 C17 C12 2.6(8) C17 C12 C13 C14 1.5(11) C18 O4 C16 C15 -9.0(9) C18 O4 C16 C17 170.1(5) C32 C33 C34 C35 1.5(8) C32 C37 C38 N10 -9.2(9) C33 C32 C37 C36 0.1(7) C33 C32 C37 C38 -177.8(5) C33 C34 C35 C36 -0.5(10) C34 C35 C36 C37 -0.7(10) C35 C36 C37 C32 0.8(9) C35 C36 C37 C38 178.9(6) C36 C37 C38 N10 172.8(5) C37 C32 C33 O10 -179.8(4) C37 C32 C33 C34 -1.3(7) C38 N10 C39 C40 144.7(5) C39 N10 C38 C37 173.6(5) C40 N9 C41 C42 177.9(5) C41 N9 C40 C39 136.9(5) C41 C42 C43 C44 175.4(5) C41 C42 C47 O9 3.4(9) C41 C42 C47 C46 -173.3(5) C42 C43 C44 C45 -0.9(10) C43 C42 C47 O9 178.6(5) C43 C42 C47 C46 1.8(8) C43 C44 C45 C46 0.1(10) C44 C45 C46 O11 -178.3(6) C44 C45 C46 C47 1.7(10) C45 C46 C47 O9 -179.7(5) C45 C46 C47 C42 -2.6(8) C47 C42 C43 C44 -0.1(9) C48 O11 C46 C45 -2.7(9) C48 O11 C46 C47 177.4(5) C49 O10 C33 C32 -178.6(5) C49 O10 C33 C34 3.0(8) C51 N13 C50 O13 177.6(6) C52 N13 C50 O13 -2.4(10) C54 N12 C53 O12 -177.6(8) C55 N12 C53 O12 -2.3(11) C23 N7 C22X O6 -2(5) C24 N7 C22X O6 178(3) C26X N8X C25X O5 -20(4) C27X N8X C25X O5 179(2) C29X N6X C28X O7X 12(8) C30X N6X C28X O7X -168(4) C23X N7B C22 O6X 178.0(10) C24X N7B C22 O6X -12.9(18) C26 N8 C25 O5X 177.2(10) C27 N8 C25 O5X -9.0(18) C29 N6 C28 O7 -179(12) C30 N6 C28 O7 30(17) C60 N15 C59 O14 -9.8(15) C61 N15 C59 O14 173.1(10) C57 N14 C56 O15 -2.4(13) C58 N14 C56 O15 177.0(8)