# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C76 H64 Cl4 Mn2 N12 O8 Ru2' _chemical_formula_weight 1727.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 13.8389(14) _cell_length_b 18.3530(18) _cell_length_c 20.043(2) _cell_angle_alpha 63.805(2) _cell_angle_beta 86.522(3) _cell_angle_gamma 78.098(2) _cell_volume 4466.9(8) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 8848 _cell_measurement_theta_min 2.349 _cell_measurement_theta_max 24.284 _exptl_crystal_description needle _exptl_crystal_colour dark-green _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.284 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1748 _exptl_absorpt_coefficient_mu 0.781 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8110 _exptl_absorpt_correction_T_max 0.8470 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 33958 _diffrn_reflns_av_R_equivalents 0.0103 _diffrn_reflns_av_sigmaI/netI 0.0726 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.13 _diffrn_reflns_theta_max 26.00 _reflns_number_total 25216 _reflns_number_gt 22601 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.207 -0.023 0.104 1052 87 ' ' _refine_ls_structure_factor_coef Fsqd _chemical_absolute_configuration unknown _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.039(17) _refine_ls_number_reflns 25216 _refine_ls_number_parameters 1873 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0563 _refine_ls_R_factor_gt 0.0540 _refine_ls_wR_factor_ref 0.1398 _refine_ls_wR_factor_gt 0.1390 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1886(5) 1.3696(5) 0.0571(4) 0.0502(17) Uani 1 1 d . . . C2 C 0.1020(6) 1.4300(6) 0.0473(5) 0.059(2) Uani 1 1 d . . . H2 H 0.0865 1.4547 0.0794 0.071 Uiso 1 1 calc R . . C3 C 0.0406(6) 1.4502(6) -0.0144(6) 0.067(2) Uani 1 1 d . . . H3 H -0.0195 1.4866 -0.0206 0.080 Uiso 1 1 calc R . . C4 C 0.0629(7) 1.4208(6) -0.0647(5) 0.072(3) Uani 1 1 d . . . C5 C 0.1500(6) 1.3621(5) -0.0554(4) 0.057(2) Uani 1 1 d . . . H5 H 0.1656 1.3400 -0.0894 0.069 Uiso 1 1 calc R . . C6 C 0.2128(6) 1.3373(5) 0.0061(4) 0.0534(19) Uani 1 1 d . . . C7 C 0.3023(5) 1.2736(5) 0.0137(5) 0.0490(17) Uani 1 1 d . . . H7 H 0.3099 1.2574 -0.0245 0.059 Uiso 1 1 calc R . . C8 C 0.4462(6) 1.1687(5) 0.0704(5) 0.0528(18) Uani 1 1 d . . . H8 H 0.4296 1.1184 0.1105 0.063 Uiso 1 1 calc R . . C9 C 0.4708(5) 1.1527(6) -0.0015(5) 0.0550(19) Uani 1 1 d . . . H9A H 0.4151 1.1369 -0.0151 0.066 Uiso 1 1 calc R . . H9B H 0.4827 1.2031 -0.0429 0.066 Uiso 1 1 calc R . . C10 C 0.5618(7) 1.0840(6) 0.0153(5) 0.060(2) Uani 1 1 d . . . H10A H 0.5480 1.0336 0.0557 0.072 Uiso 1 1 calc R . . H10B H 0.5755 1.0738 -0.0282 0.072 Uiso 1 1 calc R . . C11 C 0.6516(6) 1.1041(5) 0.0364(5) 0.056(2) Uani 1 1 d . . . H11A H 0.6637 1.1564 -0.0022 0.067 Uiso 1 1 calc R . . H11B H 0.7089 1.0613 0.0413 0.067 Uiso 1 1 calc R . . C12 C 0.6353(7) 1.1100(6) 0.1100(5) 0.067(2) Uani 1 1 d . . . H12A H 0.6922 1.1234 0.1246 0.080 Uiso 1 1 calc R . . H12B H 0.6228 1.0583 0.1492 0.080 Uiso 1 1 calc R . . C13 C 0.5412(6) 1.1824(5) 0.0932(5) 0.0508(18) Uani 1 1 d . . . H13 H 0.5573 1.2320 0.0518 0.061 Uiso 1 1 calc R . . C14 C 0.5695(6) 1.1765(5) 0.2186(4) 0.0536(19) Uani 1 1 d . . . H14 H 0.6300 1.1423 0.2200 0.064 Uiso 1 1 calc R . . C15 C 0.5491(6) 1.1915(5) 0.2808(4) 0.0529(18) Uani 1 1 d . . . C16 C 0.6136(6) 1.1503(5) 0.3404(4) 0.055(2) Uani 1 1 d . . . H16 H 0.6639 1.1075 0.3412 0.067 Uiso 1 1 calc R . . C17 C 0.6064(6) 1.1706(5) 0.4008(5) 0.0543(18) Uani 1 1 d . . . C18 C 0.5368(7) 1.2377(6) 0.3976(5) 0.062(2) Uani 1 1 d . . . H18 H 0.5338 1.2529 0.4363 0.074 Uiso 1 1 calc R . . C19 C 0.4709(5) 1.2829(5) 0.3367(4) 0.0456(16) Uani 1 1 d . . . H19 H 0.4225 1.3268 0.3359 0.055 Uiso 1 1 calc R . . C20 C 0.4770(5) 1.2632(5) 0.2785(4) 0.0438(16) Uani 1 1 d . . . C21 C 0.0738(6) 1.0397(5) 0.3020(4) 0.0547(19) Uani 1 1 d . . . C22 C 0.0154(6) 1.0299(6) 0.2550(5) 0.062(2) Uani 1 1 d . . . H22 H 0.0426 0.9991 0.2295 0.074 Uiso 1 1 calc R . . C23 C -0.0839(7) 1.0656(6) 0.2455(5) 0.071(3) Uani 1 1 d . . . H23 H -0.1233 1.0598 0.2129 0.086 Uiso 1 1 calc R . . C24 C -0.1244(7) 1.1096(7) 0.2842(5) 0.072(3) Uani 1 1 d . . . H24 H -0.1921 1.1302 0.2810 0.086 Uiso 1 1 calc R . . C25 C -0.0598(6) 1.1241(6) 0.3310(5) 0.063(2) Uani 1 1 d . . . H25 H -0.0842 1.1579 0.3542 0.075 Uiso 1 1 calc R . . C26 C 0.0353(6) 1.0867(5) 0.3386(4) 0.0524(18) Uani 1 1 d . . . C27 C 0.0939(5) 1.1032(5) 0.3892(4) 0.0492(17) Uani 1 1 d . . . H27 H 0.0618 1.1360 0.4116 0.059 Uiso 1 1 calc R . . C28 C 0.2338(6) 1.0875(6) 0.4612(5) 0.055(2) Uani 1 1 d . . . H28A H 0.2011 1.1399 0.4606 0.065 Uiso 1 1 calc R . . H28B H 0.2283 1.0434 0.5102 0.065 Uiso 1 1 calc R . . C29 C 0.3398(6) 1.0882(6) 0.4428(6) 0.060(2) Uani 1 1 d . . . H29A H 0.3460 1.1427 0.4049 0.072 Uiso 1 1 calc R . . H29B H 0.3778 1.0766 0.4867 0.072 Uiso 1 1 calc R . . C30 C 0.4719(5) 0.9970(5) 0.4186(4) 0.0480(16) Uani 1 1 d . . . H30 H 0.5105 1.0089 0.4475 0.058 Uiso 1 1 calc R . . C31 C 0.5221(6) 0.9496(5) 0.3824(5) 0.054(2) Uani 1 1 d . . . C32 C 0.6249(7) 0.9293(7) 0.3915(6) 0.070(3) Uani 1 1 d . . . H32 H 0.6579 0.9450 0.4205 0.084 Uiso 1 1 calc R . . C33 C 0.6771(7) 0.8829(6) 0.3540(6) 0.070(3) Uani 1 1 d . . . H33 H 0.7458 0.8709 0.3574 0.084 Uiso 1 1 calc R . . C34 C 0.6302(7) 0.8547(6) 0.3126(6) 0.075(3) Uani 1 1 d . . . H34 H 0.6659 0.8226 0.2908 0.090 Uiso 1 1 calc R . . C35 C 0.5273(7) 0.8771(6) 0.3057(5) 0.064(2) Uani 1 1 d . . . H35 H 0.4938 0.8620 0.2765 0.076 Uiso 1 1 calc R . . C36 C 0.4734(6) 0.9219(5) 0.3417(5) 0.0513(19) Uani 1 1 d . . . C37 C 0.1661(5) 0.6962(5) 0.6589(4) 0.0403(15) Uani 1 1 d . . . C38 C 0.0715(5) 0.6914(5) 0.6858(4) 0.0438(15) Uani 1 1 d . . . H38 H 0.0436 0.7219 0.7114 0.053 Uiso 1 1 calc R . . C39 C 0.0184(5) 0.6410(5) 0.6744(4) 0.0490(17) Uani 1 1 d . . . H39 H -0.0449 0.6378 0.6923 0.059 Uiso 1 1 calc R . . C40 C 0.0600(6) 0.5955(5) 0.6361(5) 0.0540(18) Uani 1 1 d . . . C41 C 0.1546(5) 0.6003(4) 0.6093(4) 0.0458(15) Uani 1 1 d . . . H41 H 0.1824 0.5698 0.5837 0.055 Uiso 1 1 calc R . . C42 C 0.2077(5) 0.6506(4) 0.6207(4) 0.0452(15) Uani 1 1 d . . . C43 C 0.3096(5) 0.6393(5) 0.6042(4) 0.0453(16) Uani 1 1 d . . . H43 H 0.3327 0.5996 0.5870 0.054 Uiso 1 1 calc R . . C44 C 0.4833(5) 0.6604(4) 0.6015(4) 0.0407(15) Uani 1 1 d . . . H44 H 0.5151 0.6311 0.6513 0.049 Uiso 1 1 calc R . . C45 C 0.5118(6) 0.6022(5) 0.5620(5) 0.0535(19) Uani 1 1 d . . . H45A H 0.4839 0.6289 0.5116 0.064 Uiso 1 1 calc R . . H45B H 0.4890 0.5506 0.5893 0.064 Uiso 1 1 calc R . . C46 C 0.6300(6) 0.5863(5) 0.5621(5) 0.0555(19) Uani 1 1 d . . . H46A H 0.6562 0.5609 0.6129 0.067 Uiso 1 1 calc R . . H46B H 0.6549 0.5485 0.5403 0.067 Uiso 1 1 calc R . . C47 C 0.6652(5) 0.6685(6) 0.5174(5) 0.058(2) Uani 1 1 d . . . H47A H 0.6342 0.6972 0.4680 0.070 Uiso 1 1 calc R . . H47B H 0.7363 0.6581 0.5126 0.070 Uiso 1 1 calc R . . C48 C 0.6351(6) 0.7225(6) 0.5612(6) 0.057(2) Uani 1 1 d . . . H48A H 0.6630 0.6927 0.6116 0.069 Uiso 1 1 calc R . . H48B H 0.6588 0.7740 0.5366 0.069 Uiso 1 1 calc R . . C49 C 0.5191(5) 0.7402(5) 0.5619(4) 0.0442(15) Uani 1 1 d . . . H49 H 0.4938 0.7668 0.5102 0.053 Uiso 1 1 calc R . . C50 C 0.5190(5) 0.8485(5) 0.6036(4) 0.0430(15) Uani 1 1 d . . . H50 H 0.5845 0.8480 0.5897 0.052 Uiso 1 1 calc R . . C51 C 0.4765(5) 0.9092(4) 0.6306(4) 0.0409(14) Uani 1 1 d . . . C52 C 0.5405(5) 0.9593(5) 0.6372(4) 0.0491(17) Uani 1 1 d . . . H52 H 0.6078 0.9471 0.6301 0.059 Uiso 1 1 calc R . . C53 C 0.5040(5) 1.0233(5) 0.6536(5) 0.0523(18) Uani 1 1 d . . . C54 C 0.4028(5) 1.0446(5) 0.6642(4) 0.0501(17) Uani 1 1 d . . . H54 H 0.3782 1.0897 0.6743 0.060 Uiso 1 1 calc R . . C55 C 0.3410(5) 0.9970(5) 0.6594(4) 0.0457(16) Uani 1 1 d . . . H55 H 0.2745 1.0091 0.6689 0.055 Uiso 1 1 calc R . . C56 C 0.3744(5) 0.9310(4) 0.6405(4) 0.0393(14) Uani 1 1 d . . . C57 C 0.4310(6) 0.4694(6) 0.8049(5) 0.0558(19) Uani 1 1 d . . . C58 C 0.4744(6) 0.4280(5) 0.7631(4) 0.0471(16) Uani 1 1 d . . . H58 H 0.5429 0.4168 0.7605 0.057 Uiso 1 1 calc R . . C59 C 0.4162(6) 0.4028(5) 0.7247(5) 0.0593(19) Uani 1 1 d . . . H59 H 0.4463 0.3758 0.6966 0.071 Uiso 1 1 calc R . . C60 C 0.3154(7) 0.4181(6) 0.7288(6) 0.067(2) Uani 1 1 d . . . H60 H 0.2769 0.4023 0.7030 0.080 Uiso 1 1 calc R . . C61 C 0.2704(6) 0.4574(5) 0.7718(4) 0.0556(19) Uani 1 1 d . . . H61 H 0.2021 0.4671 0.7757 0.067 Uiso 1 1 calc R . . C62 C 0.3308(5) 0.4822(5) 0.8093(5) 0.0514(17) Uani 1 1 d . . . C63 C 0.2739(5) 0.5229(5) 0.8532(4) 0.0464(17) Uani 1 1 d . . . H63 H 0.2058 0.5276 0.8521 0.056 Uiso 1 1 calc R . . C64 C 0.2486(5) 0.5863(5) 0.9392(5) 0.0484(17) Uani 1 1 d . . . H64A H 0.2461 0.5424 0.9889 0.058 Uiso 1 1 calc R . . H64B H 0.1814 0.6107 0.9191 0.058 Uiso 1 1 calc R . . C65 C 0.2975(5) 0.6524(6) 0.9426(5) 0.0513(18) Uani 1 1 d . . . H65A H 0.2866 0.7021 0.8957 0.062 Uiso 1 1 calc R . . H65B H 0.2701 0.6667 0.9819 0.062 Uiso 1 1 calc R . . C66 C 0.4556(6) 0.6295(5) 0.9988(5) 0.0513(17) Uani 1 1 d . . . H66 H 0.4210 0.6582 1.0241 0.062 Uiso 1 1 calc R . . C67 C 0.5622(5) 0.6058(5) 1.0122(4) 0.0468(16) Uani 1 1 d . . . C68 C 0.6086(6) 0.6187(5) 1.0647(5) 0.0522(18) Uani 1 1 d . . . H68 H 0.5703 0.6475 1.0885 0.063 Uiso 1 1 calc R . . C69 C 0.7062(6) 0.5917(5) 1.0829(5) 0.059(2) Uani 1 1 d . . . H69 H 0.7337 0.5972 1.1213 0.070 Uiso 1 1 calc R . . C70 C 0.7646(6) 0.5549(6) 1.0417(4) 0.0553(19) Uani 1 1 d . . . H70 H 0.8326 0.5397 1.0509 0.066 Uiso 1 1 calc R . . C71 C 0.7239(6) 0.5401(6) 0.9869(5) 0.059(2) Uani 1 1 d . . . H71 H 0.7635 0.5144 0.9611 0.071 Uiso 1 1 calc R . . C72 C 0.6219(5) 0.5654(5) 0.9732(4) 0.0458(16) Uani 1 1 d . . . C73 C 0.3315(6) 1.1807(4) 0.2208(4) 0.0469(17) Uani 1 1 d . . . C74 C 0.2785(5) 0.8472(5) 0.5219(4) 0.0459(16) Uani 1 1 d . . . C75 C 0.3986(5) 0.7121(4) 0.7379(4) 0.0396(14) Uani 1 1 d . . . C76 C 0.4343(5) 0.3802(5) 1.0597(4) 0.0480(17) Uani 1 1 d . . . C77 C 0.3088(6) -0.0497(6) 0.9042(5) 0.0548(19) Uani 1 1 d . . . C78 C 0.3606(6) -0.0322(6) 0.9505(6) 0.063(2) Uani 1 1 d . . . H78 H 0.3291 0.0055 0.9681 0.075 Uiso 1 1 calc R . . C79 C 0.4583(6) -0.0699(6) 0.9710(5) 0.064(2) Uani 1 1 d . . . H79 H 0.4909 -0.0595 1.0041 0.076 Uiso 1 1 calc R . . C80 C 0.5070(7) -0.1220(6) 0.9430(6) 0.072(3) Uani 1 1 d . . . H80 H 0.5734 -0.1456 0.9556 0.086 Uiso 1 1 calc R . . C81 C 0.4536(6) -0.1414(6) 0.8917(5) 0.060(2) Uani 1 1 d . . . H81 H 0.4857 -0.1777 0.8728 0.072 Uiso 1 1 calc R . . C82 C 0.3565(6) -0.1041(5) 0.8737(5) 0.0527(18) Uani 1 1 d . . . C83 C 0.3055(6) -0.1340(6) 0.8336(5) 0.058(2) Uani 1 1 d . . . H83 H 0.3451 -0.1702 0.8174 0.069 Uiso 1 1 calc R . . C84 C 0.1686(6) -0.1476(6) 0.7685(5) 0.0526(19) Uani 1 1 d . . . H84A H 0.2155 -0.1926 0.7644 0.063 Uiso 1 1 calc R . . H84B H 0.1516 -0.1031 0.7190 0.063 Uiso 1 1 calc R . . C85 C 0.0755(6) -0.1778(5) 0.8079(4) 0.0479(16) Uani 1 1 d . . . H85A H 0.0347 -0.1860 0.7750 0.058 Uiso 1 1 calc R . . H85B H 0.0934 -0.2297 0.8523 0.058 Uiso 1 1 calc R . . C86 C -0.0696(6) -0.0888(5) 0.8216(4) 0.0455(16) Uani 1 1 d . . . H86 H -0.1018 -0.1146 0.8014 0.055 Uiso 1 1 calc R . . C87 C -0.1338(6) -0.0269(5) 0.8424(5) 0.0512(18) Uani 1 1 d . . . C88 C -0.2315(6) -0.0025(6) 0.8225(4) 0.0545(19) Uani 1 1 d . . . H88 H -0.2594 -0.0263 0.7980 0.065 Uiso 1 1 calc R . . C89 C -0.2881(7) 0.0572(6) 0.8388(5) 0.064(2) Uani 1 1 d . . . H89 H -0.3554 0.0715 0.8267 0.077 Uiso 1 1 calc R . . C90 C -0.2506(6) 0.0988(6) 0.8730(5) 0.063(2) Uani 1 1 d . . . H90 H -0.2911 0.1399 0.8827 0.075 Uiso 1 1 calc R . . C91 C -0.1481(6) 0.0747(6) 0.8919(4) 0.060(2) Uani 1 1 d . . . H91 H -0.1208 0.0996 0.9156 0.072 Uiso 1 1 calc R . . C92 C -0.0887(6) 0.0157(5) 0.8759(5) 0.0520(19) Uani 1 1 d . . . C93 C 0.2130(5) 0.2623(4) 0.5481(4) 0.0387(14) Uani 1 1 d . . . C94 C 0.3075(5) 0.2646(5) 0.5223(5) 0.0510(18) Uani 1 1 d . . . H94 H 0.3450 0.2210 0.5144 0.061 Uiso 1 1 calc R . . C95 C 0.3436(5) 0.3328(5) 0.5091(4) 0.0492(17) Uani 1 1 d . . . H95 H 0.4059 0.3357 0.4892 0.059 Uiso 1 1 calc R . . C96 C 0.2950(5) 0.3982(5) 0.5229(4) 0.0459(16) Uani 1 1 d . . . C97 C 0.2005(6) 0.3966(5) 0.5493(4) 0.0506(17) Uani 1 1 d . . . H97 H 0.1651 0.4399 0.5585 0.061 Uiso 1 1 calc R . . C98 C 0.1590(5) 0.3277(5) 0.5619(4) 0.0420(15) Uani 1 1 d . . . C99 C 0.0612(5) 0.3312(5) 0.5942(4) 0.0472(16) Uani 1 1 d . . . H99 H 0.0379 0.3759 0.6051 0.057 Uiso 1 1 calc R . . C100 C -0.0894(5) 0.2801(5) 0.6488(4) 0.0433(15) Uani 1 1 d . . . H100 H -0.0767 0.2361 0.6997 0.052 Uiso 1 1 calc R . . C101 C -0.1355(6) 0.3596(5) 0.6535(5) 0.0546(19) Uani 1 1 d . . . H10C H -0.0903 0.3735 0.6793 0.066 Uiso 1 1 calc R . . H10D H -0.1498 0.4047 0.6040 0.066 Uiso 1 1 calc R . . C102 C -0.2271(7) 0.3477(6) 0.6943(5) 0.064(2) Uani 1 1 d . . . H10E H -0.2564 0.3983 0.6984 0.077 Uiso 1 1 calc R . . H10F H -0.2106 0.3042 0.7444 0.077 Uiso 1 1 calc R . . C103 C -0.3097(6) 0.3233(5) 0.6569(4) 0.0527(18) Uani 1 1 d . . . H10G H -0.3669 0.3142 0.6878 0.063 Uiso 1 1 calc R . . H10H H -0.3311 0.3675 0.6080 0.063 Uiso 1 1 calc R . . C104 C -0.2602(5) 0.2448(5) 0.6513(5) 0.0527(18) Uani 1 1 d . . . H10I H -0.3050 0.2302 0.6261 0.063 Uiso 1 1 calc R . . H10J H -0.2457 0.2000 0.7010 0.063 Uiso 1 1 calc R . . C105 C -0.1627(5) 0.2550(4) 0.6083(4) 0.0453(16) Uani 1 1 d . . . H105 H -0.1783 0.2995 0.5578 0.054 Uiso 1 1 calc R . . C106 C -0.1470(5) 0.1141(4) 0.6162(4) 0.0379(14) Uani 1 1 d . . . H106 H -0.2110 0.1154 0.6333 0.046 Uiso 1 1 calc R . . C107 C -0.0981(5) 0.0396(5) 0.6067(4) 0.0439(15) Uani 1 1 d . . . C108 C -0.1513(5) -0.0210(4) 0.6257(4) 0.0462(16) Uani 1 1 d . . . H108 H -0.2115 -0.0158 0.6482 0.055 Uiso 1 1 calc R . . C109 C -0.1184(5) -0.0915(5) 0.6126(4) 0.0473(16) Uani 1 1 d . . . C110 C -0.0276(5) -0.1002(5) 0.5818(4) 0.0477(16) Uani 1 1 d . . . H110 H -0.0030 -0.1464 0.5732 0.057 Uiso 1 1 calc R . . C111 C 0.0251(5) -0.0395(5) 0.5641(4) 0.0472(16) Uani 1 1 d . . . H111 H 0.0866 -0.0458 0.5436 0.057 Uiso 1 1 calc R . . C112 C -0.0070(5) 0.0302(5) 0.5747(4) 0.0448(16) Uani 1 1 d . . . C113 C -0.0450(6) 0.5278(5) 0.3621(4) 0.0483(17) Uani 1 1 d . . . C114 C -0.0987(7) 0.5791(5) 0.3930(5) 0.0565(19) Uani 1 1 d . . . H114 H -0.1670 0.5847 0.3947 0.068 Uiso 1 1 calc R . . C115 C -0.0556(7) 0.6208(6) 0.4204(5) 0.065(2) Uani 1 1 d . . . H115 H -0.0938 0.6551 0.4392 0.078 Uiso 1 1 calc R . . C116 C 0.0464(7) 0.6113(6) 0.4201(5) 0.062(2) Uani 1 1 d . . . H116 H 0.0768 0.6391 0.4391 0.075 Uiso 1 1 calc R . . C117 C 0.1029(6) 0.5613(5) 0.3919(4) 0.0528(18) Uani 1 1 d . . . H117 H 0.1714 0.5539 0.3927 0.063 Uiso 1 1 calc R . . C118 C 0.0543(6) 0.5208(5) 0.3612(4) 0.0515(18) Uani 1 1 d . . . C119 C 0.1200(6) 0.4694(5) 0.3301(4) 0.0514(18) Uani 1 1 d . . . H119 H 0.1877 0.4642 0.3356 0.062 Uiso 1 1 calc R . . C120 C 0.1585(5) 0.3869(5) 0.2628(5) 0.055(2) Uani 1 1 d . . . H12C H 0.2221 0.3669 0.2891 0.066 Uiso 1 1 calc R . . H12D H 0.1675 0.4239 0.2114 0.066 Uiso 1 1 calc R . . C121 C 0.1180(5) 0.3140(5) 0.2665(5) 0.0494(17) Uani 1 1 d . . . H12E H 0.1508 0.2956 0.2308 0.059 Uiso 1 1 calc R . . H12F H 0.1312 0.2682 0.3158 0.059 Uiso 1 1 calc R . . C122 C -0.0331(5) 0.3192(4) 0.2071(4) 0.0439(15) Uani 1 1 d . . . H122 H 0.0048 0.2908 0.1827 0.053 Uiso 1 1 calc R . . C123 C -0.1402(5) 0.3391(5) 0.1943(4) 0.0494(17) Uani 1 1 d . . . C124 C -0.1787(6) 0.3233(5) 0.1389(5) 0.058(2) Uani 1 1 d . . . H124 H -0.1354 0.3035 0.1106 0.070 Uiso 1 1 calc R . . C125 C -0.2775(7) 0.3366(6) 0.1267(5) 0.063(2) Uani 1 1 d . . . H125 H -0.3013 0.3234 0.0918 0.076 Uiso 1 1 calc R . . C126 C -0.3417(6) 0.3688(5) 0.1649(4) 0.0516(18) Uani 1 1 d . . . H126 H -0.4093 0.3763 0.1569 0.062 Uiso 1 1 calc R . . C127 C -0.3078(6) 0.3911(5) 0.2164(4) 0.0527(18) Uani 1 1 d . . . H127 H -0.3527 0.4152 0.2410 0.063 Uiso 1 1 calc R . . C128 C -0.2065(5) 0.3773(5) 0.2308(4) 0.0446(16) Uani 1 1 d . . . C129 C 0.2355(5) 0.5786(5) 0.1462(4) 0.0449(16) Uani 1 1 d . . . C130 C 0.3238(5) 0.5192(5) 0.1530(4) 0.0493(17) Uani 1 1 d . . . H130 H 0.3317 0.4907 0.1238 0.059 Uiso 1 1 calc R . . C131 C 0.3956(5) 0.5049(4) 0.2027(4) 0.0467(16) Uani 1 1 d . . . H131 H 0.4528 0.4658 0.2074 0.056 Uiso 1 1 calc R . . C132 C 0.3871(6) 0.5461(5) 0.2464(5) 0.0525(18) Uani 1 1 d . . . C133 C 0.3057(5) 0.6046(5) 0.2408(5) 0.0531(18) Uani 1 1 d . . . H133 H 0.3015 0.6331 0.2697 0.064 Uiso 1 1 calc R . . C134 C 0.2288(5) 0.6214(4) 0.1913(4) 0.0423(15) Uani 1 1 d . . . C135 C 0.1381(5) 0.6766(5) 0.1970(4) 0.0413(15) Uani 1 1 d . . . H135 H 0.1382 0.6967 0.2322 0.050 Uiso 1 1 calc R . . C136 C -0.0339(6) 0.7468(6) 0.1731(5) 0.067(2) Uani 1 1 d . . . H136 H -0.0768 0.7074 0.1998 0.081 Uiso 1 1 calc R . . C137 C -0.0213(6) 0.7920(6) 0.2214(5) 0.066(2) Uani 1 1 d . . . H13A H 0.0126 0.7528 0.2684 0.079 Uiso 1 1 calc R . . H13B H 0.0171 0.8345 0.1955 0.079 Uiso 1 1 calc R . . C138 C -0.1265(6) 0.8312(6) 0.2348(5) 0.065(2) Uani 1 1 d . . . H13C H -0.1664 0.7892 0.2570 0.078 Uiso 1 1 calc R . . H13D H -0.1231 0.8559 0.2684 0.078 Uiso 1 1 calc R . . C139 C -0.1723(7) 0.8978(6) 0.1591(5) 0.069(3) Uani 1 1 d . . . H13E H -0.1298 0.9377 0.1359 0.083 Uiso 1 1 calc R . . H13F H -0.2361 0.9270 0.1660 0.083 Uiso 1 1 calc R . . C140 C -0.1853(7) 0.8559(6) 0.1071(5) 0.068(2) Uani 1 1 d . . . H14A H -0.2311 0.8187 0.1287 0.081 Uiso 1 1 calc R . . H14B H -0.2124 0.8982 0.0588 0.081 Uiso 1 1 calc R . . C141 C -0.0854(6) 0.8076(5) 0.0978(5) 0.0563(19) Uani 1 1 d . . . H141 H -0.0435 0.8484 0.0728 0.068 Uiso 1 1 calc R . . C142 C -0.1545(6) 0.7748(5) 0.0050(4) 0.0525(19) Uani 1 1 d . . . H142 H -0.2125 0.8107 0.0054 0.063 Uiso 1 1 calc R . . C143 C -0.1515(5) 0.7391(5) -0.0494(4) 0.0466(16) Uani 1 1 d . . . C144 C -0.2369(6) 0.7613(6) -0.0928(5) 0.059(2) Uani 1 1 d . . . H144 H -0.2931 0.7922 -0.0830 0.071 Uiso 1 1 calc R . . C145 C -0.2414(6) 0.7398(5) -0.1482(5) 0.059(2) Uani 1 1 d . . . C146 C -0.1578(5) 0.6921(4) -0.1634(4) 0.0476(16) Uani 1 1 d . . . H146 H -0.1603 0.6769 -0.2017 0.057 Uiso 1 1 calc R . . C147 C -0.0726(5) 0.6683(5) -0.1212(4) 0.0438(15) Uani 1 1 d . . . H147 H -0.0173 0.6371 -0.1318 0.053 Uiso 1 1 calc R . . C148 C -0.0660(5) 0.6895(5) -0.0623(4) 0.0475(17) Uani 1 1 d . . . C149 C 0.0707(5) 0.0982(4) 0.6865(4) 0.0426(16) Uani 1 1 d . . . C150 C -0.0008(6) 0.2656(5) 0.4687(4) 0.0477(17) Uani 1 1 d . . . C151 C -0.0317(6) 0.5785(5) 0.1332(5) 0.0538(18) Uani 1 1 d . . . C152 C 0.1159(5) 0.7690(4) 0.0083(4) 0.0454(16) Uani 1 1 d . . . Cl1 Cl -0.01814(17) 1.45432(16) -0.14181(13) 0.0734(6) Uani 1 1 d . . . Cl2 Cl 0.68712(16) 1.10857(15) 0.47727(12) 0.0652(5) Uani 1 1 d . . . Cl3 Cl -0.01164(14) 0.53206(13) 0.62167(12) 0.0566(4) Uani 1 1 d . . . Cl4 Cl 0.58081(14) 1.08549(14) 0.66060(13) 0.0597(5) Uani 1 1 d . . . Cl5 Cl 0.34774(14) 0.48559(13) 0.50549(12) 0.0555(4) Uani 1 1 d . . . Cl6 Cl -0.19016(14) -0.16705(12) 0.63434(12) 0.0555(4) Uani 1 1 d . . . Cl7 Cl 0.48375(15) 0.52065(14) 0.31319(12) 0.0622(5) Uani 1 1 d . . . Cl8 Cl -0.35067(14) 0.76673(14) -0.20076(12) 0.0598(5) Uani 1 1 d . . . Mn1 Mn 0.27648(7) 1.00720(6) 0.36009(5) 0.0367(2) Uani 1 1 d . . . Mn2 Mn 0.45503(7) 0.54911(7) 0.90176(6) 0.0363(2) Uani 1 1 d . . . Mn3 Mn 0.11368(7) -0.05588(6) 0.85963(6) 0.0375(2) Uani 1 1 d . . . Mn4 Mn -0.04954(7) 0.41634(6) 0.29360(6) 0.0379(2) Uani 1 1 d . . . N1 N 0.3681(5) 1.2387(4) 0.0625(3) 0.0470(14) Uani 1 1 d . . . N2 N 0.5142(4) 1.2044(4) 0.1587(3) 0.0515(16) Uani 1 1 d . . . N3 N 0.1872(4) 1.0735(4) 0.4027(4) 0.0454(14) Uani 1 1 d . . . N4 N 0.3795(4) 1.0248(4) 0.4153(4) 0.0469(14) Uani 1 1 d . . . N5 N 0.4784(4) 0.7952(4) 0.5962(3) 0.0444(13) Uani 1 1 d . . . N6 N 0.3751(5) 0.6797(4) 0.6107(4) 0.0468(14) Uani 1 1 d . . . N7 N 0.3063(4) 0.5516(4) 0.8913(3) 0.0461(14) Uani 1 1 d . . . N8 N 0.4048(4) 0.6160(4) 0.9574(3) 0.0433(13) Uani 1 1 d . . . N9 N 0.3021(5) 1.1265(4) 0.2631(4) 0.0531(15) Uani 1 1 d . . . N10 N 0.2556(5) 0.8893(4) 0.4639(4) 0.0519(15) Uani 1 1 d . . . N11 N 0.4338(4) 0.6743(4) 0.7929(3) 0.0436(13) Uani 1 1 d . . . N12 N 0.4542(4) 0.4342(4) 1.0092(4) 0.0474(14) Uani 1 1 d . . . N13 N 0.2112(5) -0.1175(4) 0.8166(4) 0.0476(15) Uani 1 1 d . . . N14 N 0.0207(4) -0.1100(4) 0.8280(3) 0.0420(12) Uani 1 1 d . . . N15 N 0.0040(5) 0.2792(4) 0.6091(4) 0.0485(14) Uani 1 1 d . . . N16 N -0.1092(4) 0.1760(4) 0.6030(4) 0.0471(15) Uani 1 1 d . . . N17 N 0.0918(4) 0.4301(4) 0.2954(4) 0.0485(14) Uani 1 1 d . . . N18 N 0.0132(4) 0.3382(4) 0.2501(3) 0.0454(14) Uani 1 1 d . . . N19 N 0.0590(4) 0.6989(4) 0.1565(3) 0.0438(13) Uani 1 1 d . . . N20 N -0.0844(5) 0.7608(4) 0.0515(4) 0.0550(16) Uani 1 1 d . . . N21 N 0.0867(5) 0.0512(4) 0.7460(4) 0.0516(15) Uani 1 1 d . . . N22 N -0.0193(5) 0.3108(5) 0.4092(4) 0.0547(16) Uani 1 1 d . . . N23 N -0.0591(5) 0.5231(4) 0.1766(3) 0.0466(14) Uani 1 1 d . . . N24 N 0.1445(5) 0.8276(4) -0.0302(3) 0.0496(15) Uani 1 1 d . . . O1 O 0.2422(4) 1.3466(3) 0.1198(3) 0.0487(12) Uani 1 1 d . . . O2 O 0.4128(3) 1.3121(3) 0.2208(3) 0.0441(11) Uani 1 1 d . . . O3 O 0.1702(4) 1.0015(3) 0.3084(3) 0.0511(12) Uani 1 1 d . . . O4 O 0.3782(4) 0.9439(3) 0.3254(3) 0.0541(13) Uani 1 1 d . . . O5 O 0.2117(3) 0.7498(3) 0.6725(3) 0.0422(11) Uani 1 1 d . . . O6 O 0.3067(4) 0.8891(3) 0.6366(3) 0.0443(11) Uani 1 1 d . . . O7 O 0.4891(4) 0.4884(3) 0.8428(3) 0.0475(12) Uani 1 1 d . . . O8 O 0.5846(4) 0.5514(3) 0.9168(3) 0.0479(11) Uani 1 1 d . . . O9 O 0.2123(4) -0.0151(3) 0.8885(3) 0.0483(11) Uani 1 1 d . . . O10 O 0.0060(4) -0.0030(3) 0.8956(3) 0.0504(12) Uani 1 1 d . . . O11 O 0.1797(3) 0.1934(3) 0.5631(3) 0.0476(12) Uani 1 1 d . . . O12 O 0.0495(4) 0.0894(3) 0.5487(3) 0.0449(11) Uani 1 1 d . . . O13 O -0.0988(4) 0.4942(4) 0.3359(3) 0.0529(13) Uani 1 1 d . . . O14 O -0.1779(3) 0.3984(4) 0.2815(3) 0.0497(12) Uani 1 1 d . . . O15 O 0.1689(4) 0.5875(3) 0.0979(3) 0.0431(11) Uani 1 1 d . . . O16 O 0.0191(3) 0.6671(3) -0.0251(3) 0.0456(11) Uani 1 1 d . . . Ru1 Ru 0.38236(4) 1.27961(3) 0.14075(3) 0.03536(12) Uani 1 1 d . . . Ru2 Ru 0.33820(3) 0.78042(3) 0.62998(3) 0.03365(11) Uani 1 1 d . . . Ru3 Ru 0.03533(4) 0.18254(3) 0.57957(3) 0.03423(11) Uani 1 1 d . . . Ru4 Ru 0.04248(4) 0.67496(3) 0.07001(3) 0.03637(12) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.046(4) 0.041(4) 0.039(4) 0.006(3) -0.003(3) -0.012(3) C2 0.044(4) 0.058(5) 0.048(4) 0.001(4) 0.008(3) -0.012(4) C3 0.042(4) 0.056(5) 0.076(6) 0.001(5) -0.012(4) -0.018(4) C4 0.074(6) 0.054(5) 0.056(5) 0.015(4) -0.031(5) -0.024(5) C5 0.062(5) 0.054(5) 0.040(4) -0.001(4) -0.007(3) -0.022(4) C6 0.046(4) 0.057(5) 0.027(3) 0.008(3) -0.008(3) -0.008(3) C7 0.050(4) 0.043(4) 0.054(4) -0.020(4) -0.008(3) -0.010(3) C8 0.049(4) 0.040(4) 0.062(5) -0.021(4) 0.018(4) -0.003(3) C9 0.043(4) 0.057(5) 0.066(5) -0.029(4) 0.009(4) -0.012(4) C10 0.076(5) 0.053(5) 0.038(4) -0.016(4) 0.011(4) 0.003(4) C11 0.053(4) 0.051(5) 0.057(5) -0.027(4) 0.020(4) 0.006(3) C12 0.078(6) 0.053(5) 0.052(5) -0.020(4) -0.014(4) 0.022(4) C13 0.048(4) 0.047(4) 0.051(4) -0.023(4) 0.005(3) 0.008(3) C14 0.063(5) 0.030(4) 0.040(4) 0.001(3) 0.002(3) 0.011(3) C15 0.048(4) 0.050(5) 0.044(4) -0.010(4) 0.010(3) -0.003(3) C16 0.062(5) 0.037(4) 0.032(3) 0.005(3) 0.006(3) 0.016(3) C17 0.045(4) 0.041(4) 0.066(5) -0.014(4) -0.012(4) -0.002(3) C18 0.071(5) 0.057(5) 0.041(4) -0.010(4) -0.011(4) -0.001(4) C19 0.038(3) 0.040(4) 0.049(4) -0.011(3) -0.006(3) -0.003(3) C20 0.040(3) 0.040(4) 0.033(3) -0.004(3) -0.004(3) 0.003(3) C21 0.061(5) 0.048(5) 0.036(4) -0.001(3) -0.007(3) -0.010(4) C22 0.054(5) 0.066(6) 0.057(5) -0.012(4) -0.009(4) -0.025(4) C23 0.074(6) 0.063(6) 0.049(5) 0.001(4) -0.022(4) -0.007(5) C24 0.056(5) 0.085(7) 0.060(5) -0.011(5) -0.012(4) -0.025(5) C25 0.049(4) 0.071(6) 0.058(5) -0.015(4) 0.011(4) -0.027(4) C26 0.050(4) 0.058(5) 0.028(3) 0.001(3) -0.004(3) -0.010(4) C27 0.042(4) 0.046(4) 0.046(4) -0.011(3) 0.009(3) -0.004(3) C28 0.057(4) 0.057(5) 0.061(5) -0.038(4) 0.017(4) -0.012(4) C29 0.053(4) 0.063(6) 0.074(6) -0.034(5) 0.005(4) -0.021(4) C30 0.047(4) 0.033(4) 0.051(4) -0.005(3) 0.006(3) -0.012(3) C31 0.044(4) 0.054(5) 0.048(4) -0.010(4) 0.027(3) -0.016(4) C32 0.049(5) 0.074(7) 0.076(6) -0.023(5) 0.023(4) -0.018(4) C33 0.057(5) 0.055(6) 0.077(6) -0.019(5) 0.007(5) 0.009(4) C34 0.070(6) 0.054(6) 0.080(7) -0.028(5) 0.007(5) 0.026(4) C35 0.067(5) 0.049(5) 0.061(5) -0.019(4) 0.017(4) 0.000(4) C36 0.047(4) 0.031(4) 0.056(5) -0.005(3) 0.025(3) -0.005(3) C37 0.033(3) 0.042(4) 0.042(4) -0.014(3) 0.003(3) -0.009(3) C38 0.038(3) 0.052(4) 0.036(3) -0.013(3) 0.015(3) -0.018(3) C39 0.030(3) 0.059(5) 0.054(4) -0.021(4) 0.009(3) -0.010(3) C40 0.065(5) 0.033(4) 0.052(4) -0.011(3) 0.012(4) -0.008(3) C41 0.047(4) 0.034(4) 0.042(4) -0.005(3) 0.002(3) -0.004(3) C42 0.045(4) 0.033(4) 0.046(4) -0.011(3) -0.006(3) 0.003(3) C43 0.053(4) 0.042(4) 0.044(4) -0.020(3) 0.017(3) -0.017(3) C44 0.042(3) 0.032(4) 0.032(3) -0.002(3) 0.010(3) -0.005(3) C45 0.048(4) 0.044(5) 0.054(5) -0.013(4) 0.012(3) -0.001(3) C46 0.053(4) 0.055(5) 0.050(4) -0.024(4) -0.002(3) 0.009(4) C47 0.039(4) 0.064(5) 0.078(6) -0.040(5) 0.023(4) -0.007(4) C48 0.044(4) 0.056(5) 0.078(6) -0.034(5) 0.015(4) -0.017(4) C49 0.041(4) 0.041(4) 0.048(4) -0.019(3) 0.012(3) -0.007(3) C50 0.039(3) 0.048(4) 0.038(3) -0.015(3) 0.011(3) -0.013(3) C51 0.040(3) 0.024(3) 0.051(4) -0.012(3) 0.008(3) -0.003(3) C52 0.041(4) 0.051(5) 0.056(4) -0.025(4) 0.017(3) -0.014(3) C53 0.046(4) 0.048(5) 0.063(5) -0.026(4) 0.009(3) -0.010(3) C54 0.049(4) 0.047(4) 0.051(4) -0.020(4) 0.011(3) -0.012(3) C55 0.035(3) 0.036(4) 0.057(4) -0.013(3) 0.010(3) -0.010(3) C56 0.039(3) 0.036(4) 0.037(3) -0.010(3) 0.007(3) -0.010(3) C57 0.050(4) 0.059(5) 0.054(5) -0.021(4) 0.005(4) -0.010(4) C58 0.049(4) 0.037(4) 0.045(4) -0.010(3) 0.003(3) -0.006(3) C59 0.065(5) 0.049(5) 0.051(4) -0.012(4) -0.001(4) -0.006(4) C60 0.081(6) 0.049(5) 0.071(6) -0.027(5) -0.003(5) -0.009(4) C61 0.062(5) 0.059(5) 0.045(4) -0.020(4) 0.001(4) -0.015(4) C62 0.044(4) 0.051(5) 0.052(4) -0.019(4) -0.004(3) -0.002(3) C63 0.037(3) 0.042(4) 0.042(4) -0.002(3) -0.008(3) -0.006(3) C64 0.036(3) 0.050(5) 0.051(4) -0.014(4) 0.008(3) -0.012(3) C65 0.049(4) 0.057(5) 0.050(4) -0.029(4) 0.004(3) -0.005(4) C66 0.060(4) 0.036(4) 0.047(4) -0.014(3) -0.002(3) 0.001(3) C67 0.048(4) 0.036(4) 0.051(4) -0.013(3) -0.005(3) -0.010(3) C68 0.049(4) 0.042(4) 0.058(5) -0.014(4) -0.009(3) -0.007(3) C69 0.045(4) 0.050(5) 0.075(6) -0.016(4) 0.003(4) -0.023(4) C70 0.050(4) 0.065(5) 0.046(4) -0.018(4) -0.004(3) -0.016(4) C71 0.050(4) 0.061(5) 0.074(6) -0.034(5) -0.003(4) -0.019(4) C72 0.039(3) 0.041(4) 0.044(4) -0.005(3) 0.004(3) -0.014(3) C73 0.062(4) 0.028(4) 0.030(3) 0.001(3) 0.013(3) -0.003(3) C74 0.051(4) 0.049(4) 0.036(4) -0.015(3) 0.014(3) -0.019(3) C75 0.048(4) 0.035(4) 0.026(3) -0.007(3) 0.007(3) -0.006(3) C76 0.051(4) 0.039(4) 0.043(4) -0.010(3) 0.015(3) -0.009(3) C77 0.050(4) 0.063(5) 0.056(5) -0.026(4) 0.011(3) -0.024(4) C78 0.057(5) 0.058(6) 0.081(6) -0.032(5) 0.008(4) -0.025(4) C79 0.056(5) 0.073(6) 0.066(5) -0.033(5) 0.000(4) -0.018(4) C80 0.060(5) 0.067(6) 0.086(7) -0.030(6) 0.011(5) -0.019(4) C81 0.052(4) 0.060(5) 0.062(5) -0.023(4) 0.011(4) -0.013(4) C82 0.056(4) 0.045(4) 0.052(4) -0.017(4) 0.006(3) -0.012(3) C83 0.052(4) 0.056(5) 0.069(5) -0.028(4) 0.019(4) -0.021(4) C84 0.048(4) 0.056(5) 0.058(5) -0.030(4) 0.015(4) -0.010(4) C85 0.058(4) 0.042(4) 0.042(4) -0.015(3) -0.004(3) -0.015(3) C86 0.054(4) 0.038(4) 0.028(3) 0.000(3) -0.002(3) -0.008(3) C87 0.053(4) 0.045(4) 0.046(4) -0.012(4) 0.014(3) -0.010(3) C88 0.057(5) 0.062(5) 0.038(4) -0.017(4) 0.008(3) -0.011(4) C89 0.056(5) 0.069(6) 0.062(5) -0.025(5) 0.015(4) -0.015(4) C90 0.058(5) 0.045(5) 0.066(5) -0.011(4) 0.008(4) -0.002(4) C91 0.048(4) 0.087(7) 0.040(4) -0.032(4) 0.012(3) 0.000(4) C92 0.052(4) 0.049(5) 0.053(5) -0.023(4) 0.007(4) -0.006(4) C93 0.041(3) 0.043(4) 0.027(3) -0.008(3) 0.005(3) -0.016(3) C94 0.046(4) 0.033(4) 0.067(5) -0.019(4) 0.017(3) -0.003(3) C95 0.039(3) 0.054(5) 0.058(4) -0.026(4) 0.015(3) -0.017(3) C96 0.040(3) 0.043(4) 0.050(4) -0.017(3) 0.020(3) -0.013(3) C97 0.051(4) 0.041(4) 0.047(4) -0.008(3) 0.018(3) -0.016(3) C98 0.044(3) 0.044(4) 0.039(4) -0.020(3) 0.004(3) -0.007(3) C99 0.046(4) 0.036(4) 0.053(4) -0.012(3) 0.011(3) -0.014(3) C100 0.053(4) 0.036(4) 0.036(3) -0.013(3) 0.012(3) -0.011(3) C101 0.071(5) 0.037(4) 0.049(4) -0.016(4) 0.026(4) -0.012(4) C102 0.069(5) 0.065(6) 0.055(5) -0.021(4) 0.029(4) -0.026(5) C103 0.058(4) 0.045(4) 0.043(4) -0.012(3) 0.018(3) -0.007(3) C104 0.043(4) 0.042(4) 0.070(5) -0.024(4) 0.016(4) -0.008(3) C105 0.044(4) 0.029(4) 0.047(4) -0.004(3) 0.003(3) -0.006(3) C106 0.043(3) 0.032(4) 0.035(3) -0.010(3) 0.010(3) -0.014(3) C107 0.040(3) 0.048(4) 0.037(3) -0.010(3) -0.005(3) -0.014(3) C108 0.048(4) 0.029(4) 0.045(4) -0.005(3) 0.015(3) -0.004(3) C109 0.029(3) 0.048(4) 0.054(4) -0.014(3) 0.009(3) -0.005(3) C110 0.041(4) 0.039(4) 0.051(4) -0.010(3) 0.016(3) -0.011(3) C111 0.043(4) 0.044(4) 0.051(4) -0.016(3) 0.008(3) -0.014(3) C112 0.048(4) 0.042(4) 0.044(4) -0.018(3) 0.007(3) -0.013(3) C113 0.051(4) 0.039(4) 0.044(4) -0.007(3) -0.007(3) -0.009(3) C114 0.070(5) 0.050(5) 0.046(4) -0.014(4) 0.011(4) -0.022(4) C115 0.073(6) 0.069(6) 0.055(5) -0.025(5) -0.012(4) -0.017(5) C116 0.077(6) 0.061(5) 0.051(5) -0.023(4) 0.009(4) -0.020(4) C117 0.051(4) 0.052(5) 0.045(4) -0.010(4) -0.009(3) -0.012(3) C118 0.050(4) 0.044(4) 0.048(4) -0.009(4) -0.015(3) -0.003(3) C119 0.048(4) 0.041(4) 0.041(4) 0.005(3) -0.007(3) -0.010(3) C120 0.034(4) 0.045(5) 0.065(5) -0.007(4) 0.007(3) -0.004(3) C121 0.039(4) 0.047(4) 0.055(4) -0.015(4) 0.018(3) -0.012(3) C122 0.052(4) 0.035(4) 0.039(4) -0.013(3) 0.011(3) -0.010(3) C123 0.043(4) 0.059(5) 0.044(4) -0.017(4) 0.006(3) -0.022(3) C124 0.072(5) 0.048(5) 0.060(5) -0.027(4) -0.012(4) -0.010(4) C125 0.064(5) 0.061(6) 0.057(5) -0.017(4) -0.013(4) -0.012(4) C126 0.051(4) 0.056(5) 0.040(4) -0.009(4) 0.002(3) -0.024(4) C127 0.055(4) 0.051(5) 0.046(4) -0.013(4) 0.006(3) -0.019(4) C128 0.055(4) 0.035(4) 0.028(3) 0.001(3) 0.002(3) -0.014(3) C129 0.041(4) 0.043(4) 0.049(4) -0.019(3) 0.009(3) -0.012(3) C130 0.042(4) 0.053(5) 0.052(4) -0.018(4) 0.013(3) -0.022(3) C131 0.039(3) 0.032(4) 0.053(4) -0.001(3) -0.004(3) -0.014(3) C132 0.053(4) 0.040(4) 0.052(4) -0.008(3) -0.017(3) -0.006(3) C133 0.044(4) 0.051(5) 0.068(5) -0.030(4) -0.009(4) -0.005(3) C134 0.042(3) 0.037(4) 0.042(4) -0.013(3) 0.002(3) -0.007(3) C135 0.042(4) 0.049(4) 0.030(3) -0.015(3) 0.004(3) -0.011(3) C136 0.046(4) 0.079(6) 0.048(5) -0.015(4) 0.006(4) 0.019(4) C137 0.056(5) 0.064(6) 0.060(5) -0.025(4) 0.018(4) 0.014(4) C138 0.061(5) 0.063(6) 0.050(4) -0.023(4) 0.007(4) 0.023(4) C139 0.073(6) 0.064(6) 0.054(5) -0.030(5) -0.018(4) 0.034(5) C140 0.068(5) 0.061(6) 0.053(5) -0.021(4) 0.006(4) 0.020(4) C141 0.052(4) 0.044(5) 0.054(5) -0.012(4) 0.006(4) 0.005(3) C142 0.048(4) 0.052(5) 0.029(3) 0.000(3) -0.002(3) 0.010(3) C143 0.037(3) 0.036(4) 0.046(4) -0.005(3) -0.004(3) 0.006(3) C144 0.045(4) 0.059(5) 0.064(5) -0.023(4) -0.006(4) 0.002(4) C145 0.047(4) 0.054(5) 0.060(5) -0.009(4) -0.013(4) -0.011(4) C146 0.055(4) 0.025(3) 0.047(4) 0.000(3) -0.014(3) -0.006(3) C147 0.040(3) 0.043(4) 0.036(3) -0.005(3) -0.003(3) -0.012(3) C148 0.037(3) 0.043(4) 0.051(4) -0.013(4) 0.007(3) -0.004(3) C149 0.038(3) 0.031(4) 0.051(4) -0.014(3) 0.020(3) -0.003(3) C150 0.050(4) 0.038(4) 0.040(4) -0.005(3) 0.013(3) -0.012(3) C151 0.047(4) 0.041(5) 0.058(5) -0.008(4) -0.001(4) -0.009(3) C152 0.046(4) 0.030(4) 0.038(4) 0.004(3) 0.004(3) -0.007(3) Cl1 0.0600(12) 0.0698(15) 0.0564(12) 0.0085(10) -0.0195(10) -0.0203(11) Cl2 0.0565(11) 0.0653(13) 0.0523(11) -0.0152(10) -0.0168(9) 0.0132(10) Cl3 0.0561(10) 0.0482(11) 0.0646(12) -0.0228(10) 0.0153(9) -0.0167(8) Cl4 0.0501(10) 0.0621(13) 0.0700(12) -0.0298(11) 0.0124(9) -0.0191(9) Cl5 0.0574(10) 0.0491(11) 0.0626(11) -0.0252(9) 0.0179(9) -0.0188(8) Cl6 0.0507(9) 0.0461(11) 0.0649(12) -0.0195(9) 0.0132(8) -0.0143(8) Cl7 0.0521(10) 0.0639(13) 0.0594(11) -0.0239(10) -0.0135(9) 0.0087(9) Cl8 0.0448(9) 0.0699(13) 0.0584(11) -0.0205(10) -0.0057(8) -0.0143(9) Mn1 0.0399(5) 0.0334(6) 0.0327(5) -0.0107(4) 0.0107(4) -0.0103(4) Mn2 0.0325(5) 0.0344(6) 0.0363(5) -0.0103(4) 0.0078(4) -0.0083(4) Mn3 0.0425(5) 0.0345(6) 0.0334(5) -0.0127(5) 0.0119(4) -0.0116(4) Mn4 0.0367(5) 0.0354(6) 0.0342(5) -0.0083(4) 0.0074(4) -0.0099(4) N1 0.056(4) 0.044(4) 0.033(3) -0.013(3) 0.003(3) -0.004(3) N2 0.044(3) 0.055(4) 0.032(3) -0.006(3) 0.005(2) 0.010(3) N3 0.036(3) 0.043(4) 0.045(3) -0.012(3) 0.006(2) -0.003(3) N4 0.040(3) 0.048(4) 0.047(3) -0.015(3) 0.006(3) -0.010(3) N5 0.046(3) 0.040(3) 0.038(3) -0.008(3) 0.013(2) -0.012(3) N6 0.055(3) 0.032(3) 0.048(3) -0.013(3) 0.011(3) -0.010(3) N7 0.037(3) 0.044(4) 0.042(3) -0.007(3) -0.004(2) -0.003(3) N8 0.038(3) 0.038(3) 0.045(3) -0.012(3) 0.003(2) -0.005(2) N9 0.065(4) 0.046(4) 0.043(3) -0.011(3) 0.010(3) -0.023(3) N10 0.056(4) 0.051(4) 0.037(3) -0.006(3) -0.001(3) -0.015(3) N11 0.050(3) 0.038(3) 0.033(3) -0.003(3) -0.005(3) -0.016(3) N12 0.043(3) 0.046(4) 0.042(3) -0.009(3) -0.003(3) -0.006(3) N13 0.050(4) 0.047(4) 0.044(3) -0.017(3) 0.019(3) -0.018(3) N14 0.038(3) 0.040(3) 0.042(3) -0.011(3) 0.006(2) -0.011(2) N15 0.049(3) 0.038(4) 0.051(4) -0.012(3) 0.004(3) -0.009(3) N16 0.037(3) 0.052(4) 0.054(4) -0.025(3) 0.018(3) -0.013(3) N17 0.040(3) 0.043(4) 0.055(4) -0.015(3) -0.013(3) -0.004(3) N18 0.036(3) 0.047(4) 0.041(3) -0.010(3) 0.013(2) -0.008(3) N19 0.038(3) 0.042(3) 0.042(3) -0.012(3) 0.005(2) -0.006(3) N20 0.045(3) 0.045(4) 0.059(4) -0.014(3) 0.007(3) 0.001(3) N21 0.059(4) 0.037(3) 0.038(3) 0.001(3) 0.008(3) -0.006(3) N22 0.059(4) 0.060(4) 0.037(4) -0.015(3) 0.006(3) -0.010(3) N23 0.050(3) 0.046(4) 0.033(3) -0.005(3) -0.007(3) -0.013(3) N24 0.053(3) 0.054(4) 0.041(3) -0.020(3) 0.020(3) -0.018(3) O1 0.044(3) 0.039(3) 0.061(3) -0.020(3) -0.007(2) -0.009(2) O2 0.042(2) 0.044(3) 0.038(2) -0.011(2) -0.006(2) -0.005(2) O3 0.063(3) 0.043(3) 0.041(3) -0.008(2) -0.005(2) -0.018(2) O4 0.055(3) 0.041(3) 0.056(3) -0.014(3) 0.019(3) -0.010(2) O5 0.047(3) 0.042(3) 0.037(2) -0.015(2) 0.016(2) -0.018(2) O6 0.049(3) 0.040(3) 0.044(3) -0.017(2) 0.011(2) -0.012(2) O7 0.050(3) 0.048(3) 0.039(3) -0.016(2) 0.003(2) -0.007(2) O8 0.044(3) 0.052(3) 0.044(3) -0.017(2) 0.006(2) -0.014(2) O9 0.051(3) 0.043(3) 0.048(3) -0.015(2) 0.004(2) -0.013(2) O10 0.050(3) 0.042(3) 0.055(3) -0.021(3) 0.016(2) -0.006(2) O11 0.035(2) 0.049(3) 0.052(3) -0.016(3) 0.014(2) -0.014(2) O12 0.056(3) 0.029(3) 0.046(3) -0.012(2) 0.011(2) -0.015(2) O13 0.050(3) 0.049(3) 0.058(3) -0.022(3) 0.016(2) -0.014(2) O14 0.042(3) 0.053(3) 0.052(3) -0.023(3) 0.009(2) -0.007(2) O15 0.050(3) 0.027(2) 0.042(3) -0.008(2) -0.003(2) -0.004(2) O16 0.042(3) 0.043(3) 0.048(3) -0.018(2) -0.003(2) -0.003(2) Ru1 0.0376(3) 0.0301(3) 0.0321(3) -0.0084(2) 0.0081(2) -0.0081(2) Ru2 0.0349(2) 0.0301(3) 0.0321(2) -0.0103(2) 0.0090(2) -0.0086(2) Ru3 0.0356(2) 0.0300(3) 0.0339(3) -0.0110(2) 0.00989(19) -0.0094(2) Ru4 0.0357(2) 0.0311(3) 0.0342(3) -0.0075(2) 0.0087(2) -0.0076(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.350(9) . ? C1 C6 1.386(12) . ? C1 C2 1.412(12) . ? C2 C3 1.408(13) . ? C2 H2 0.9300 . ? C3 C4 1.333(15) . ? C3 H3 0.9300 . ? C4 C5 1.402(14) . ? C4 Cl1 1.763(8) . ? C5 C6 1.398(10) . ? C5 H5 0.9300 . ? C6 C7 1.480(11) . ? C7 N1 1.228(10) . ? C7 H7 0.9300 . ? C8 N1 1.454(9) . ? C8 C13 1.520(11) . ? C8 C9 1.597(11) . ? C8 H8 0.9800 . ? C9 C10 1.519(11) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.500(13) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.525(11) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.587(11) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 N2 1.539(9) . ? C13 H13 0.9800 . ? C14 N2 1.303(11) . ? C14 C15 1.393(11) . ? C14 H14 0.9300 . ? C15 C16 1.359(11) . ? C15 C20 1.462(11) . ? C16 C17 1.410(11) . ? C16 H16 0.9300 . ? C17 C18 1.377(12) . ? C17 Cl2 1.742(8) . ? C18 C19 1.392(11) . ? C18 H18 0.9300 . ? C19 C20 1.360(10) . ? C19 H19 0.9300 . ? C20 O2 1.346(8) . ? C21 O3 1.357(10) . ? C21 C22 1.371(11) . ? C21 C26 1.375(12) . ? C22 C23 1.379(13) . ? C22 H22 0.9300 . ? C23 C24 1.374(15) . ? C23 H23 0.9300 . ? C24 C25 1.472(12) . ? C24 H24 0.9300 . ? C25 C26 1.336(12) . ? C25 H25 0.9300 . ? C26 C27 1.500(11) . ? C27 N3 1.287(9) . ? C27 H27 0.9300 . ? C28 C29 1.493(11) . ? C28 N3 1.510(10) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 N4 1.492(10) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 N4 1.269(9) . ? C30 C31 1.419(11) . ? C30 H30 0.9300 . ? C31 C32 1.396(12) . ? C31 C36 1.396(12) . ? C32 C33 1.433(13) . ? C32 H32 0.9300 . ? C33 C34 1.400(15) . ? C33 H33 0.9300 . ? C34 C35 1.395(13) . ? C34 H34 0.9300 . ? C35 C36 1.400(11) . ? C35 H35 0.9300 . ? C36 O4 1.313(10) . ? C37 C38 1.390(9) . ? C37 C42 1.390(10) . ? C37 O5 1.398(8) . ? C38 C39 1.390(10) . ? C38 H38 0.9300 . ? C39 C40 1.390(11) . ? C39 H39 0.9300 . ? C40 C41 1.390(11) . ? C40 Cl3 1.797(8) . ? C41 C42 1.390(10) . ? C41 H41 0.9300 . ? C42 C43 1.423(10) . ? C43 N6 1.330(9) . ? C43 H43 0.9300 . ? C44 N6 1.485(9) . ? C44 C49 1.497(9) . ? C44 C45 1.569(10) . ? C44 H44 0.9800 . ? C45 C46 1.602(11) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 C47 1.540(12) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 C48 1.574(10) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 C49 1.571(10) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 N5 1.463(9) . ? C49 H49 0.9800 . ? C50 N5 1.289(9) . ? C50 C51 1.451(10) . ? C50 H50 0.9300 . ? C51 C56 1.413(9) . ? C51 C52 1.452(9) . ? C52 C53 1.347(10) . ? C52 H52 0.9300 . ? C53 C54 1.403(10) . ? C53 Cl4 1.764(7) . ? C54 C55 1.377(10) . ? C54 H54 0.9300 . ? C55 C56 1.407(10) . ? C55 H55 0.9300 . ? C56 O6 1.354(8) . ? C57 O7 1.330(10) . ? C57 C62 1.362(11) . ? C57 C58 1.398(11) . ? C58 C59 1.415(11) . ? C58 H58 0.9300 . ? C59 C60 1.370(13) . ? C59 H59 0.9300 . ? C60 C61 1.395(12) . ? C60 H60 0.9300 . ? C61 C62 1.417(11) . ? C61 H61 0.9300 . ? C62 C63 1.484(11) . ? C63 N7 1.248(10) . ? C63 H63 0.9300 . ? C64 N7 1.484(10) . ? C64 C65 1.533(11) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C65 N8 1.486(9) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C66 N8 1.253(10) . ? C66 C67 1.455(11) . ? C66 H66 0.9300 . ? C67 C68 1.393(10) . ? C67 C72 1.422(11) . ? C68 C69 1.352(11) . ? C68 H68 0.9300 . ? C69 C70 1.406(12) . ? C69 H69 0.9300 . ? C70 C71 1.414(11) . ? C70 H70 0.9300 . ? C71 C72 1.396(11) . ? C71 H71 0.9300 . ? C72 O8 1.412(9) . ? C73 N9 1.121(9) . ? C73 Ru1 2.045(7) . ? C74 N10 1.095(10) . ? C74 Ru2 2.081(8) . ? C75 N11 1.089(9) . ? C75 Ru2 2.084(7) . ? C76 N12 1.130(10) . ? C76 Ru1 2.078(7) 1_546 ? C77 O9 1.345(10) . ? C77 C78 1.384(11) . ? C77 C82 1.423(11) . ? C78 C79 1.381(13) . ? C78 H78 0.9300 . ? C79 C80 1.359(13) . ? C79 H79 0.9300 . ? C80 C81 1.500(13) . ? C80 H80 0.9300 . ? C81 C82 1.366(12) . ? C81 H81 0.9300 . ? C82 C83 1.438(11) . ? C83 N13 1.307(10) . ? C83 H83 0.9300 . ? C84 N13 1.503(10) . ? C84 C85 1.542(10) . ? C84 H84A 0.9700 . ? C84 H84B 0.9700 . ? C85 N14 1.516(10) . ? C85 H85A 0.9700 . ? C85 H85B 0.9700 . ? C86 N14 1.227(9) . ? C86 C87 1.487(11) . ? C86 H86 0.9300 . ? C87 C88 1.358(12) . ? C87 C92 1.473(11) . ? C88 C89 1.362(12) . ? C88 H88 0.9300 . ? C89 C90 1.410(13) . ? C89 H89 0.9300 . ? C90 C91 1.417(12) . ? C90 H90 0.9300 . ? C91 C92 1.362(11) . ? C91 H91 0.9300 . ? C92 O10 1.321(10) . ? C93 O11 1.338(8) . ? C93 C94 1.378(9) . ? C93 C98 1.405(10) . ? C94 C95 1.354(10) . ? C94 H94 0.9300 . ? C95 C96 1.381(10) . ? C95 H95 0.9300 . ? C96 C97 1.382(9) . ? C96 Cl5 1.785(7) . ? C97 C98 1.411(10) . ? C97 H97 0.9300 . ? C98 C99 1.467(9) . ? C99 N15 1.288(9) . ? C99 H99 0.9300 . ? C100 N15 1.477(9) . ? C100 C101 1.509(10) . ? C100 C105 1.589(10) . ? C100 H100 0.9800 . ? C101 C102 1.468(10) . ? C101 H10C 0.9700 . ? C101 H10D 0.9700 . ? C102 C103 1.636(12) . ? C102 H10E 0.9700 . ? C102 H10F 0.9700 . ? C103 C104 1.512(11) . ? C103 H10G 0.9700 . ? C103 H10H 0.9700 . ? C104 C105 1.555(10) . ? C104 H10I 0.9700 . ? C104 H10J 0.9700 . ? C105 N16 1.531(9) . ? C105 H105 0.9800 . ? C106 N16 1.265(9) . ? C106 C107 1.482(10) . ? C106 H106 0.9300 . ? C107 C108 1.362(10) . ? C107 C112 1.392(10) . ? C108 C109 1.412(10) . ? C108 H108 0.9300 . ? C109 C110 1.377(9) . ? C109 Cl6 1.755(7) . ? C110 C111 1.362(10) . ? C110 H110 0.9300 . ? C111 C112 1.369(11) . ? C111 H111 0.9300 . ? C112 O12 1.366(8) . ? C113 O13 1.316(9) . ? C113 C118 1.353(11) . ? C113 C114 1.412(12) . ? C114 C115 1.357(11) . ? C114 H114 0.9300 . ? C115 C116 1.386(13) . ? C115 H115 0.9300 . ? C116 C117 1.371(12) . ? C116 H116 0.9300 . ? C117 C118 1.430(10) . ? C117 H117 0.9300 . ? C118 C119 1.484(12) . ? C119 N17 1.321(10) . ? C119 H119 0.9300 . ? C120 N17 1.410(10) . ? C120 C121 1.526(11) . ? C120 H12C 0.9700 . ? C120 H12D 0.9700 . ? C121 N18 1.439(9) . ? C121 H12E 0.9700 . ? C121 H12F 0.9700 . ? C122 N18 1.305(10) . ? C122 C123 1.461(10) . ? C122 H122 0.9300 . ? C123 C128 1.405(11) . ? C123 C124 1.421(10) . ? C124 C125 1.357(12) . ? C124 H124 0.9300 . ? C125 C126 1.351(12) . ? C125 H125 0.9300 . ? C126 C127 1.403(11) . ? C126 H126 0.9300 . ? C127 C128 1.395(11) . ? C127 H127 0.9300 . ? C128 O14 1.342(9) . ? C129 O15 1.312(9) . ? C129 C134 1.426(10) . ? C129 C130 1.428(11) . ? C130 C131 1.352(10) . ? C130 H130 0.9300 . ? C131 C132 1.373(11) . ? C131 H131 0.9300 . ? C132 C133 1.358(11) . ? C132 Cl7 1.792(7) . ? C133 C134 1.390(10) . ? C133 H133 0.9300 . ? C134 C135 1.473(10) . ? C135 N19 1.285(9) . ? C135 H135 0.9300 . ? C136 N19 1.508(9) . ? C136 C141 1.531(12) . ? C136 C137 1.564(14) . ? C136 H136 0.9800 . ? C137 C138 1.550(10) . ? C137 H13A 0.9700 . ? C137 H13B 0.9700 . ? C138 C139 1.536(12) . ? C138 H13C 0.9700 . ? C138 H13D 0.9700 . ? C139 C140 1.581(12) . ? C139 H13E 0.9700 . ? C139 H13F 0.9700 . ? C140 C141 1.530(10) . ? C140 H14A 0.9700 . ? C140 H14B 0.9700 . ? C141 N20 1.516(11) . ? C141 H141 0.9800 . ? C142 N20 1.292(10) . ? C142 C143 1.496(11) . ? C142 H142 0.9300 . ? C143 C144 1.390(11) . ? C143 C148 1.422(10) . ? C144 C145 1.341(12) . ? C144 H144 0.9300 . ? C145 C146 1.404(12) . ? C145 Cl8 1.751(7) . ? C146 C147 1.371(10) . ? C146 H146 0.9300 . ? C147 C148 1.410(10) . ? C147 H147 0.9300 . ? C148 O16 1.321(9) . ? C149 N21 1.122(10) . ? C149 Ru3 2.029(8) . ? C150 N22 1.120(10) . ? C150 Ru3 2.083(8) . ? C151 N23 1.129(10) . ? C151 Ru4 2.098(8) . ? C152 N24 1.146(9) . ? C152 Ru4 2.056(7) . ? Mn1 O3 1.895(5) . ? Mn1 O4 1.932(5) . ? Mn1 N3 1.977(6) . ? Mn1 N4 2.015(6) . ? Mn1 N9 2.275(7) . ? Mn1 N10 2.304(7) . ? Mn2 O8 1.848(5) . ? Mn2 O7 1.934(5) . ? Mn2 N8 1.999(6) . ? Mn2 N7 2.071(6) . ? Mn2 N12 2.254(7) . ? Mn2 N11 2.345(6) . ? Mn3 O10 1.891(5) . ? Mn3 O9 1.913(5) . ? Mn3 N13 1.984(6) . ? Mn3 N14 2.056(6) . ? Mn3 N21 2.245(6) . ? Mn3 N24 2.280(7) 1_546 ? Mn4 O14 1.920(5) . ? Mn4 O13 1.956(5) . ? Mn4 N18 2.017(6) . ? Mn4 N17 2.028(6) . ? Mn4 N22 2.262(7) . ? Mn4 N23 2.286(6) . ? N1 Ru1 2.050(6) . ? N2 Ru1 1.992(6) . ? N5 Ru2 2.047(6) . ? N6 Ru2 2.010(6) . ? N15 Ru3 2.065(6) . ? N16 Ru3 2.042(5) . ? N19 Ru4 2.004(6) . ? N20 Ru4 2.030(6) . ? N24 Mn3 2.280(7) 1_564 ? O1 Ru1 2.027(5) . ? O2 Ru1 2.034(5) . ? O5 Ru2 1.977(4) . ? O6 Ru2 2.014(5) . ? O11 Ru3 2.041(4) . ? O12 Ru3 2.031(5) . ? O15 Ru4 2.030(5) . ? O16 Ru4 2.025(5) . ? Ru1 C76 2.078(8) 1_564 ? 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 O1 C1 C6 124.6(7) . . ? O1 C1 C2 114.1(7) . . ? C6 C1 C2 121.3(7) . . ? C3 C2 C1 115.2(9) . . ? C3 C2 H2 122.4 . . ? C1 C2 H2 122.4 . . ? C4 C3 C2 124.5(9) . . ? C4 C3 H3 117.7 . . ? C2 C3 H3 117.7 . . ? C3 C4 C5 119.8(8) . . ? C3 C4 Cl1 120.1(8) . . ? C5 C4 Cl1 120.1(9) . . ? C6 C5 C4 118.6(9) . . ? C6 C5 H5 120.7 . . ? C4 C5 H5 120.7 . . ? C1 C6 C5 120.5(8) . . ? C1 C6 C7 123.5(6) . . ? C5 C6 C7 115.9(8) . . ? N1 C7 C6 130.4(7) . . ? N1 C7 H7 114.8 . . ? C6 C7 H7 114.8 . . ? N1 C8 C13 107.9(6) . . ? N1 C8 C9 117.3(7) . . ? C13 C8 C9 106.1(6) . . ? N1 C8 H8 108.4 . . ? C13 C8 H8 108.4 . . ? C9 C8 H8 108.4 . . ? C10 C9 C8 109.3(7) . . ? C10 C9 H9A 109.8 . . ? C8 C9 H9A 109.8 . . ? C10 C9 H9B 109.8 . . ? C8 C9 H9B 109.8 . . ? H9A C9 H9B 108.3 . . ? C11 C10 C9 113.1(7) . . ? C11 C10 H10A 109.0 . . ? C9 C10 H10A 109.0 . . ? C11 C10 H10B 109.0 . . ? C9 C10 H10B 109.0 . . ? H10A C10 H10B 107.8 . . ? C10 C11 C12 109.3(7) . . ? C10 C11 H11A 109.8 . . ? C12 C11 H11A 109.8 . . ? C10 C11 H11B 109.8 . . ? C12 C11 H11B 109.8 . . ? H11A C11 H11B 108.3 . . ? C11 C12 C13 104.1(6) . . ? C11 C12 H12A 110.9 . . ? C13 C12 H12A 110.9 . . ? C11 C12 H12B 110.9 . . ? C13 C12 H12B 110.9 . . ? H12A C12 H12B 109.0 . . ? C8 C13 N2 105.4(6) . . ? C8 C13 C12 116.3(7) . . ? N2 C13 C12 113.8(6) . . ? C8 C13 H13 107.0 . . ? N2 C13 H13 107.0 . . ? C12 C13 H13 107.0 . . ? N2 C14 C15 127.9(7) . . ? N2 C14 H14 116.0 . . ? C15 C14 H14 116.0 . . ? C16 C15 C14 118.3(7) . . ? C16 C15 C20 117.2(7) . . ? C14 C15 C20 122.6(7) . . ? C15 C16 C17 121.8(7) . . ? C15 C16 H16 119.1 . . ? C17 C16 H16 119.1 . . ? C18 C17 C16 119.4(7) . . ? C18 C17 Cl2 122.7(7) . . ? C16 C17 Cl2 117.8(6) . . ? C17 C18 C19 120.5(8) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? C20 C19 C18 120.3(7) . . ? C20 C19 H19 119.9 . . ? C18 C19 H19 119.9 . . ? O2 C20 C19 116.3(6) . . ? O2 C20 C15 123.2(7) . . ? C19 C20 C15 120.5(7) . . ? O3 C21 C22 115.7(8) . . ? O3 C21 C26 123.5(7) . . ? C22 C21 C26 120.7(8) . . ? C21 C22 C23 120.0(10) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C22 119.9(9) . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C25 119.5(9) . . ? C23 C24 H24 120.3 . . ? C25 C24 H24 120.3 . . ? C26 C25 C24 117.3(9) . . ? C26 C25 H25 121.4 . . ? C24 C25 H25 121.4 . . ? C25 C26 C21 122.3(8) . . ? C25 C26 C27 113.1(8) . . ? C21 C26 C27 124.6(7) . . ? N3 C27 C26 122.2(7) . . ? N3 C27 H27 118.9 . . ? C26 C27 H27 118.9 . . ? C29 C28 N3 106.8(6) . . ? C29 C28 H28A 110.4 . . ? N3 C28 H28A 110.4 . . ? C29 C28 H28B 110.4 . . ? N3 C28 H28B 110.4 . . ? H28A C28 H28B 108.6 . . ? N4 C29 C28 110.2(6) . . ? N4 C29 H29A 109.6 . . ? C28 C29 H29A 109.6 . . ? N4 C29 H29B 109.6 . . ? C28 C29 H29B 109.6 . . ? H29A C29 H29B 108.1 . . ? N4 C30 C31 126.2(7) . . ? N4 C30 H30 116.9 . . ? C31 C30 H30 116.9 . . ? C32 C31 C36 120.9(8) . . ? C32 C31 C30 115.9(8) . . ? C36 C31 C30 123.2(7) . . ? C31 C32 C33 116.8(10) . . ? C31 C32 H32 121.6 . . ? C33 C32 H32 121.6 . . ? C34 C33 C32 123.5(9) . . ? C34 C33 H33 118.2 . . ? C32 C33 H33 118.2 . . ? C35 C34 C33 116.8(8) . . ? C35 C34 H34 121.6 . . ? C33 C34 H34 121.6 . . ? C34 C35 C36 121.5(9) . . ? C34 C35 H35 119.3 . . ? C36 C35 H35 119.3 . . ? O4 C36 C31 124.5(7) . . ? O4 C36 C35 114.4(8) . . ? C31 C36 C35 120.4(8) . . ? C38 C37 C42 120.0(6) . . ? C38 C37 O5 115.0(6) . . ? C42 C37 O5 125.0(6) . . ? C37 C38 C39 120.0(6) . . ? C37 C38 H38 120.0 . . ? C39 C38 H38 120.0 . . ? C40 C39 C38 120.0(6) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C39 C40 C41 120.0(7) . . ? C39 C40 Cl3 118.6(6) . . ? C41 C40 Cl3 121.4(6) . . ? C42 C41 C40 120.0(7) . . ? C42 C41 H41 120.0 . . ? C40 C41 H41 120.0 . . ? C41 C42 C37 120.0(7) . . ? C41 C42 C43 115.6(6) . . ? C37 C42 C43 123.3(6) . . ? N6 C43 C42 126.7(6) . . ? N6 C43 H43 116.6 . . ? C42 C43 H43 116.6 . . ? N6 C44 C49 108.7(6) . . ? N6 C44 C45 112.5(6) . . ? C49 C44 C45 112.8(6) . . ? N6 C44 H44 107.5 . . ? C49 C44 H44 107.5 . . ? C45 C44 H44 107.5 . . ? C44 C45 C46 103.6(6) . . ? C44 C45 H45A 111.0 . . ? C46 C45 H45A 111.0 . . ? C44 C45 H45B 111.0 . . ? C46 C45 H45B 111.0 . . ? H45A C45 H45B 109.0 . . ? C47 C46 C45 110.5(6) . . ? C47 C46 H46A 109.6 . . ? C45 C46 H46A 109.6 . . ? C47 C46 H46B 109.6 . . ? C45 C46 H46B 109.6 . . ? H46A C46 H46B 108.1 . . ? C46 C47 C48 107.2(6) . . ? C46 C47 H47A 110.3 . . ? C48 C47 H47A 110.3 . . ? C46 C47 H47B 110.3 . . ? C48 C47 H47B 110.3 . . ? H47A C47 H47B 108.5 . . ? C49 C48 C47 106.2(6) . . ? C49 C48 H48A 110.5 . . ? C47 C48 H48A 110.5 . . ? C49 C48 H48B 110.5 . . ? C47 C48 H48B 110.5 . . ? H48A C48 H48B 108.7 . . ? N5 C49 C44 109.3(5) . . ? N5 C49 C48 113.2(6) . . ? C44 C49 C48 110.2(6) . . ? N5 C49 H49 108.0 . . ? C44 C49 H49 108.0 . . ? C48 C49 H49 108.0 . . ? N5 C50 C51 128.7(6) . . ? N5 C50 H50 115.6 . . ? C51 C50 H50 115.6 . . ? C56 C51 C50 124.2(6) . . ? C56 C51 C52 117.5(6) . . ? C50 C51 C52 117.6(6) . . ? C53 C52 C51 121.1(6) . . ? C53 C52 H52 119.4 . . ? C51 C52 H52 119.4 . . ? C52 C53 C54 121.5(7) . . ? C52 C53 Cl4 121.5(6) . . ? C54 C53 Cl4 117.0(6) . . ? C55 C54 C53 118.4(7) . . ? C55 C54 H54 120.8 . . ? C53 C54 H54 120.8 . . ? C54 C55 C56 122.6(6) . . ? C54 C55 H55 118.7 . . ? C56 C55 H55 118.7 . . ? O6 C56 C55 117.5(6) . . ? O6 C56 C51 123.7(6) . . ? C55 C56 C51 118.8(6) . . ? O7 C57 C62 123.3(7) . . ? O7 C57 C58 118.9(7) . . ? C62 C57 C58 117.6(8) . . ? C57 C58 C59 121.2(8) . . ? C57 C58 H58 119.4 . . ? C59 C58 H58 119.4 . . ? C60 C59 C58 119.9(8) . . ? C60 C59 H59 120.1 . . ? C58 C59 H59 120.1 . . ? C59 C60 C61 120.0(8) . . ? C59 C60 H60 120.0 . . ? C61 C60 H60 120.0 . . ? C60 C61 C62 118.7(8) . . ? C60 C61 H61 120.7 . . ? C62 C61 H61 120.7 . . ? C57 C62 C61 122.6(8) . . ? C57 C62 C63 124.1(7) . . ? C61 C62 C63 113.3(7) . . ? N7 C63 C62 128.0(7) . . ? N7 C63 H63 116.0 . . ? C62 C63 H63 116.0 . . ? N7 C64 C65 109.3(6) . . ? N7 C64 H64A 109.8 . . ? C65 C64 H64A 109.8 . . ? N7 C64 H64B 109.8 . . ? C65 C64 H64B 109.8 . . ? H64A C64 H64B 108.3 . . ? N8 C65 C64 106.6(6) . . ? N8 C65 H65A 110.4 . . ? C64 C65 H65A 110.4 . . ? N8 C65 H65B 110.4 . . ? C64 C65 H65B 110.4 . . ? H65A C65 H65B 108.6 . . ? N8 C66 C67 127.8(7) . . ? N8 C66 H66 116.1 . . ? C67 C66 H66 116.1 . . ? C68 C67 C72 118.0(7) . . ? C68 C67 C66 121.9(7) . . ? C72 C67 C66 120.1(6) . . ? C69 C68 C67 123.6(8) . . ? C69 C68 H68 118.2 . . ? C67 C68 H68 118.2 . . ? C68 C69 C70 117.5(8) . . ? C68 C69 H69 121.3 . . ? C70 C69 H69 121.3 . . ? C69 C70 C71 122.5(7) . . ? C69 C70 H70 118.7 . . ? C71 C70 H70 118.7 . . ? C72 C71 C70 117.4(8) . . ? C72 C71 H71 121.3 . . ? C70 C71 H71 121.3 . . ? C71 C72 O8 115.6(7) . . ? C71 C72 C67 120.8(7) . . ? O8 C72 C67 123.5(6) . . ? N9 C73 Ru1 178.0(7) . . ? N10 C74 Ru2 170.3(7) . . ? N11 C75 Ru2 176.4(7) . . ? N12 C76 Ru1 170.7(7) . 1_546 ? O9 C77 C78 119.4(7) . . ? O9 C77 C82 120.0(7) . . ? C78 C77 C82 120.6(8) . . ? C79 C78 C77 121.1(8) . . ? C79 C78 H78 119.5 . . ? C77 C78 H78 119.5 . . ? C80 C79 C78 120.3(8) . . ? C80 C79 H79 119.8 . . ? C78 C79 H79 119.8 . . ? C79 C80 C81 120.1(9) . . ? C79 C80 H80 120.0 . . ? C81 C80 H80 120.0 . . ? C82 C81 C80 117.9(8) . . ? C82 C81 H81 121.0 . . ? C80 C81 H81 121.0 . . ? C81 C82 C77 120.0(8) . . ? C81 C82 C83 115.3(7) . . ? C77 C82 C83 123.9(7) . . ? N13 C83 C82 129.1(8) . . ? N13 C83 H83 115.5 . . ? C82 C83 H83 115.5 . . ? N13 C84 C85 105.2(6) . . ? N13 C84 H84A 110.7 . . ? C85 C84 H84A 110.7 . . ? N13 C84 H84B 110.7 . . ? C85 C84 H84B 110.7 . . ? H84A C84 H84B 108.8 . . ? N14 C85 C84 105.6(6) . . ? N14 C85 H85A 110.6 . . ? C84 C85 H85A 110.6 . . ? N14 C85 H85B 110.6 . . ? C84 C85 H85B 110.6 . . ? H85A C85 H85B 108.7 . . ? N14 C86 C87 127.8(7) . . ? N14 C86 H86 116.1 . . ? C87 C86 H86 116.1 . . ? C88 C87 C92 119.9(7) . . ? C88 C87 C86 120.2(8) . . ? C92 C87 C86 119.5(7) . . ? C87 C88 C89 119.4(8) . . ? C87 C88 H88 120.3 . . ? C89 C88 H88 120.3 . . ? C88 C89 C90 123.7(9) . . ? C88 C89 H89 118.2 . . ? C90 C89 H89 118.2 . . ? C89 C90 C91 116.8(8) . . ? C89 C90 H90 121.6 . . ? C91 C90 H90 121.6 . . ? C92 C91 C90 121.4(9) . . ? C92 C91 H91 119.3 . . ? C90 C91 H91 119.3 . . ? O10 C92 C91 117.3(7) . . ? O10 C92 C87 123.8(7) . . ? C91 C92 C87 118.7(8) . . ? O11 C93 C94 116.6(6) . . ? O11 C93 C98 123.1(6) . . ? C94 C93 C98 120.2(6) . . ? C95 C94 C93 117.3(7) . . ? C95 C94 H94 121.3 . . ? C93 C94 H94 121.3 . . ? C94 C95 C96 125.1(6) . . ? C94 C95 H95 117.5 . . ? C96 C95 H95 117.5 . . ? C95 C96 C97 118.3(7) . . ? C95 C96 Cl5 122.8(5) . . ? C97 C96 Cl5 118.9(5) . . ? C96 C97 C98 118.4(7) . . ? C96 C97 H97 120.8 . . ? C98 C97 H97 120.8 . . ? C93 C98 C97 120.6(6) . . ? C93 C98 C99 126.3(6) . . ? C97 C98 C99 113.0(6) . . ? N15 C99 C98 127.2(7) . . ? N15 C99 H99 116.4 . . ? C98 C99 H99 116.4 . . ? N15 C100 C101 116.9(6) . . ? N15 C100 C105 105.4(5) . . ? C101 C100 C105 111.1(7) . . ? N15 C100 H100 107.7 . . ? C101 C100 H100 107.7 . . ? C105 C100 H100 107.7 . . ? C102 C101 C100 108.2(7) . . ? C102 C101 H10C 110.1 . . ? C100 C101 H10C 110.1 . . ? C102 C101 H10D 110.1 . . ? C100 C101 H10D 110.1 . . ? H10C C101 H10D 108.4 . . ? C101 C102 C103 115.0(7) . . ? C101 C102 H10E 108.5 . . ? C103 C102 H10E 108.5 . . ? C101 C102 H10F 108.5 . . ? C103 C102 H10F 108.5 . . ? H10E C102 H10F 107.5 . . ? C104 C103 C102 106.3(7) . . ? C104 C103 H10G 110.5 . . ? C102 C103 H10G 110.5 . . ? C104 C103 H10H 110.5 . . ? C102 C103 H10H 110.5 . . ? H10G C103 H10H 108.7 . . ? C103 C104 C105 111.8(6) . . ? C103 C104 H10I 109.3 . . ? C105 C104 H10I 109.3 . . ? C103 C104 H10J 109.3 . . ? C105 C104 H10J 109.3 . . ? H10I C104 H10J 107.9 . . ? N16 C105 C104 113.3(6) . . ? N16 C105 C100 107.9(6) . . ? C104 C105 C100 109.5(6) . . ? N16 C105 H105 108.7 . . ? C104 C105 H105 108.7 . . ? C100 C105 H105 108.7 . . ? N16 C106 C107 125.6(6) . . ? N16 C106 H106 117.2 . . ? C107 C106 H106 117.2 . . ? C108 C107 C112 118.4(7) . . ? C108 C107 C106 116.1(6) . . ? C112 C107 C106 125.3(6) . . ? C107 C108 C109 122.3(6) . . ? C107 C108 H108 118.8 . . ? C109 C108 H108 118.8 . . ? C110 C109 C108 118.5(7) . . ? C110 C109 Cl6 119.8(6) . . ? C108 C109 Cl6 121.7(5) . . ? C111 C110 C109 118.3(7) . . ? C111 C110 H110 120.8 . . ? C109 C110 H110 120.8 . . ? C110 C111 C112 123.9(7) . . ? C110 C111 H111 118.1 . . ? C112 C111 H111 118.1 . . ? O12 C112 C111 117.7(6) . . ? O12 C112 C107 123.5(7) . . ? C111 C112 C107 118.7(6) . . ? O13 C113 C118 128.1(7) . . ? O13 C113 C114 115.3(7) . . ? C118 C113 C114 116.6(7) . . ? C115 C114 C113 123.3(9) . . ? C115 C114 H114 118.4 . . ? C113 C114 H114 118.4 . . ? C114 C115 C116 118.9(9) . . ? C114 C115 H115 120.6 . . ? C116 C115 H115 120.6 . . ? C117 C116 C115 120.7(8) . . ? C117 C116 H116 119.7 . . ? C115 C116 H116 119.7 . . ? C116 C117 C118 118.6(8) . . ? C116 C117 H117 120.7 . . ? C118 C117 H117 120.7 . . ? C113 C118 C117 121.8(8) . . ? C113 C118 C119 122.6(7) . . ? C117 C118 C119 115.6(7) . . ? N17 C119 C118 126.4(7) . . ? N17 C119 H119 116.8 . . ? C118 C119 H119 116.8 . . ? N17 C120 C121 109.6(6) . . ? N17 C120 H12C 109.8 . . ? C121 C120 H12C 109.8 . . ? N17 C120 H12D 109.8 . . ? C121 C120 H12D 109.8 . . ? H12C C120 H12D 108.2 . . ? N18 C121 C120 110.1(6) . . ? N18 C121 H12E 109.6 . . ? C120 C121 H12E 109.6 . . ? N18 C121 H12F 109.6 . . ? C120 C121 H12F 109.6 . . ? H12E C121 H12F 108.1 . . ? N18 C122 C123 124.8(6) . . ? N18 C122 H122 117.6 . . ? C123 C122 H122 117.6 . . ? C128 C123 C124 118.3(7) . . ? C128 C123 C122 123.5(6) . . ? C124 C123 C122 118.1(7) . . ? C125 C124 C123 121.1(8) . . ? C125 C124 H124 119.4 . . ? C123 C124 H124 119.4 . . ? C126 C125 C124 120.4(8) . . ? C126 C125 H125 119.8 . . ? C124 C125 H125 119.8 . . ? C125 C126 C127 120.9(7) . . ? C125 C126 H126 119.6 . . ? C127 C126 H126 119.6 . . ? C128 C127 C126 119.9(7) . . ? C128 C127 H127 120.0 . . ? C126 C127 H127 120.0 . . ? O14 C128 C127 117.6(7) . . ? O14 C128 C123 123.3(6) . . ? C127 C128 C123 119.0(7) . . ? O15 C129 C134 127.2(7) . . ? O15 C129 C130 115.0(6) . . ? C134 C129 C130 117.8(7) . . ? C131 C130 C129 118.9(7) . . ? C131 C130 H130 120.5 . . ? C129 C130 H130 120.5 . . ? C130 C131 C132 122.3(7) . . ? C130 C131 H131 118.8 . . ? C132 C131 H131 118.8 . . ? C133 C132 C131 121.1(7) . . ? C133 C132 Cl7 119.4(6) . . ? C131 C132 Cl7 119.5(6) . . ? C132 C133 C134 119.3(7) . . ? C132 C133 H133 120.3 . . ? C134 C133 H133 120.3 . . ? C133 C134 C129 120.5(7) . . ? C133 C134 C135 115.3(6) . . ? C129 C134 C135 123.7(6) . . ? N19 C135 C134 124.6(6) . . ? N19 C135 H135 117.7 . . ? C134 C135 H135 117.7 . . ? N19 C136 C141 106.5(6) . . ? N19 C136 C137 116.8(7) . . ? C141 C136 C137 111.4(8) . . ? N19 C136 H136 107.2 . . ? C141 C136 H136 107.2 . . ? C137 C136 H136 107.2 . . ? C138 C137 C136 106.9(7) . . ? C138 C137 H13A 110.3 . . ? C136 C137 H13A 110.3 . . ? C138 C137 H13B 110.3 . . ? C136 C137 H13B 110.3 . . ? H13A C137 H13B 108.6 . . ? C139 C138 C137 107.6(7) . . ? C139 C138 H13C 110.2 . . ? C137 C138 H13C 110.2 . . ? C139 C138 H13D 110.2 . . ? C137 C138 H13D 110.2 . . ? H13C C138 H13D 108.5 . . ? C138 C139 C140 109.8(7) . . ? C138 C139 H13E 109.7 . . ? C140 C139 H13E 109.7 . . ? C138 C139 H13F 109.7 . . ? C140 C139 H13F 109.7 . . ? H13E C139 H13F 108.2 . . ? C141 C140 C139 110.0(8) . . ? C141 C140 H14A 109.7 . . ? C139 C140 H14A 109.7 . . ? C141 C140 H14B 109.7 . . ? C139 C140 H14B 109.7 . . ? H14A C140 H14B 108.2 . . ? N20 C141 C140 117.2(7) . . ? N20 C141 C136 108.0(7) . . ? C140 C141 C136 111.7(7) . . ? N20 C141 H141 106.4 . . ? C140 C141 H141 106.4 . . ? C136 C141 H141 106.4 . . ? N20 C142 C143 126.4(7) . . ? N20 C142 H142 116.8 . . ? C143 C142 H142 116.8 . . ? C144 C143 C148 119.2(7) . . ? C144 C143 C142 116.5(7) . . ? C148 C143 C142 124.1(7) . . ? C145 C144 C143 122.6(8) . . ? C145 C144 H144 118.7 . . ? C143 C144 H144 118.7 . . ? C144 C145 C146 119.8(7) . . ? C144 C145 Cl8 121.7(7) . . ? C146 C145 Cl8 118.5(6) . . ? C147 C146 C145 119.3(7) . . ? C147 C146 H146 120.4 . . ? C145 C146 H146 120.4 . . ? C146 C147 C148 122.2(7) . . ? C146 C147 H147 118.9 . . ? C148 C147 H147 118.9 . . ? O16 C148 C147 119.5(6) . . ? O16 C148 C143 123.5(7) . . ? C147 C148 C143 116.9(7) . . ? N21 C149 Ru3 177.5(6) . . ? N22 C150 Ru3 179.1(8) . . ? N23 C151 Ru4 167.7(7) . . ? N24 C152 Ru4 170.7(7) . . ? O3 Mn1 O4 95.8(3) . . ? O3 Mn1 N3 92.0(3) . . ? O4 Mn1 N3 172.2(3) . . ? O3 Mn1 N4 173.5(3) . . ? O4 Mn1 N4 90.3(3) . . ? N3 Mn1 N4 81.9(2) . . ? O3 Mn1 N9 92.2(2) . . ? O4 Mn1 N9 90.0(2) . . ? N3 Mn1 N9 89.5(3) . . ? N4 Mn1 N9 85.3(3) . . ? O3 Mn1 N10 91.5(2) . . ? O4 Mn1 N10 91.4(2) . . ? N3 Mn1 N10 88.6(3) . . ? N4 Mn1 N10 90.8(2) . . ? N9 Mn1 N10 175.9(2) . . ? O8 Mn2 O7 94.1(2) . . ? O8 Mn2 N8 91.9(2) . . ? O7 Mn2 N8 173.6(2) . . ? O8 Mn2 N7 174.8(2) . . ? O7 Mn2 N7 91.1(2) . . ? N8 Mn2 N7 83.0(2) . . ? O8 Mn2 N12 93.4(2) . . ? O7 Mn2 N12 93.9(2) . . ? N8 Mn2 N12 88.0(2) . . ? N7 Mn2 N12 85.8(2) . . ? O8 Mn2 N11 92.9(2) . . ? O7 Mn2 N11 90.0(2) . . ? N8 Mn2 N11 87.4(2) . . ? N7 Mn2 N11 87.5(2) . . ? N12 Mn2 N11 172.4(2) . . ? O10 Mn3 O9 95.6(2) . . ? O10 Mn3 N13 171.2(3) . . ? O9 Mn3 N13 93.2(2) . . ? O10 Mn3 N14 90.7(2) . . ? O9 Mn3 N14 173.4(2) . . ? N13 Mn3 N14 80.6(2) . . ? O10 Mn3 N21 90.2(2) . . ? O9 Mn3 N21 94.2(2) . . ? N13 Mn3 N21 88.8(3) . . ? N14 Mn3 N21 87.9(2) . . ? O10 Mn3 N24 93.9(2) . 1_546 ? O9 Mn3 N24 88.7(2) . 1_546 ? N13 Mn3 N24 86.6(2) . 1_546 ? N14 Mn3 N24 88.8(2) . 1_546 ? N21 Mn3 N24 174.7(2) . 1_546 ? O14 Mn4 O13 94.6(2) . . ? O14 Mn4 N18 90.5(2) . . ? O13 Mn4 N18 174.9(2) . . ? O14 Mn4 N17 172.2(2) . . ? O13 Mn4 N17 92.6(2) . . ? N18 Mn4 N17 82.3(2) . . ? O14 Mn4 N22 94.9(2) . . ? O13 Mn4 N22 90.4(2) . . ? N18 Mn4 N22 89.6(2) . . ? N17 Mn4 N22 88.0(3) . . ? O14 Mn4 N23 92.1(2) . . ? O13 Mn4 N23 90.9(2) . . ? N18 Mn4 N23 88.5(2) . . ? N17 Mn4 N23 84.7(2) . . ? N22 Mn4 N23 172.7(2) . . ? C7 N1 C8 126.2(7) . . ? C7 N1 Ru1 121.7(5) . . ? C8 N1 Ru1 112.1(5) . . ? C14 N2 C13 124.5(6) . . ? C14 N2 Ru1 124.3(5) . . ? C13 N2 Ru1 111.2(5) . . ? C27 N3 C28 116.1(6) . . ? C27 N3 Mn1 128.4(5) . . ? C28 N3 Mn1 115.5(4) . . ? C30 N4 C29 119.9(6) . . ? C30 N4 Mn1 126.5(5) . . ? C29 N4 Mn1 112.8(5) . . ? C50 N5 C49 127.9(6) . . ? C50 N5 Ru2 122.0(5) . . ? C49 N5 Ru2 110.1(4) . . ? C43 N6 C44 125.8(6) . . ? C43 N6 Ru2 123.5(5) . . ? C44 N6 Ru2 110.7(4) . . ? C63 N7 C64 126.8(6) . . ? C63 N7 Mn2 123.1(5) . . ? C64 N7 Mn2 109.9(4) . . ? C66 N8 C65 121.8(6) . . ? C66 N8 Mn2 125.9(5) . . ? C65 N8 Mn2 112.3(4) . . ? C73 N9 Mn1 167.4(7) . . ? C74 N10 Mn1 146.5(6) . . ? C75 N11 Mn2 148.1(6) . . ? C76 N12 Mn2 166.3(6) . . ? C83 N13 C84 123.5(6) . . ? C83 N13 Mn3 120.8(6) . . ? C84 N13 Mn3 115.6(5) . . ? C86 N14 C85 121.5(6) . . ? C86 N14 Mn3 125.4(5) . . ? C85 N14 Mn3 113.0(4) . . ? C99 N15 C100 125.4(6) . . ? C99 N15 Ru3 122.5(5) . . ? C100 N15 Ru3 112.1(4) . . ? C106 N16 C105 125.1(6) . . ? C106 N16 Ru3 125.3(5) . . ? C105 N16 Ru3 109.4(4) . . ? C119 N17 C120 123.2(7) . . ? C119 N17 Mn4 122.9(5) . . ? C120 N17 Mn4 113.6(5) . . ? C122 N18 C121 124.8(6) . . ? C122 N18 Mn4 124.6(5) . . ? C121 N18 Mn4 110.3(5) . . ? C135 N19 C136 120.3(6) . . ? C135 N19 Ru4 126.3(5) . . ? C136 N19 Ru4 113.3(5) . . ? C142 N20 C141 124.3(7) . . ? C142 N20 Ru4 124.3(6) . . ? C141 N20 Ru4 111.4(5) . . ? C149 N21 Mn3 171.7(7) . . ? C150 N22 Mn4 171.2(7) . . ? C151 N23 Mn4 151.0(6) . . ? C152 N24 Mn3 143.6(6) . 1_564 ? C1 O1 Ru1 124.1(5) . . ? C20 O2 Ru1 123.5(5) . . ? C21 O3 Mn1 129.0(5) . . ? C36 O4 Mn1 128.8(5) . . ? C37 O5 Ru2 124.1(4) . . ? C56 O6 Ru2 125.2(4) . . ? C57 O7 Mn2 129.9(5) . . ? C72 O8 Mn2 126.8(4) . . ? C77 O9 Mn3 127.7(5) . . ? C92 O10 Mn3 128.4(5) . . ? C93 O11 Ru3 124.8(4) . . ? C112 O12 Ru3 124.0(4) . . ? C113 O13 Mn4 126.4(5) . . ? C128 O14 Mn4 127.0(4) . . ? C129 O15 Ru4 123.2(4) . . ? C148 O16 Ru4 126.8(4) . . ? N2 Ru1 O1 173.3(3) . . ? N2 Ru1 O2 91.0(2) . . ? O1 Ru1 O2 94.61(19) . . ? N2 Ru1 C73 87.0(3) . . ? O1 Ru1 C73 89.4(3) . . ? O2 Ru1 C73 89.2(3) . . ? N2 Ru1 N1 82.3(3) . . ? O1 Ru1 N1 92.1(2) . . ? O2 Ru1 N1 173.3(2) . . ? C73 Ru1 N1 90.8(3) . . ? N2 Ru1 C76 93.0(3) . 1_564 ? O1 Ru1 C76 90.7(3) . 1_564 ? O2 Ru1 C76 90.6(3) . 1_564 ? C73 Ru1 C76 179.8(4) . 1_564 ? N1 Ru1 C76 89.4(3) . 1_564 ? O5 Ru2 N6 91.6(2) . . ? O5 Ru2 O6 93.38(19) . . ? N6 Ru2 O6 173.0(2) . . ? O5 Ru2 N5 171.8(2) . . ? N6 Ru2 N5 83.3(2) . . ? O6 Ru2 N5 92.3(2) . . ? O5 Ru2 C74 93.5(2) . . ? N6 Ru2 C74 88.6(3) . . ? O6 Ru2 C74 86.1(3) . . ? N5 Ru2 C74 92.8(3) . . ? O5 Ru2 C75 86.6(2) . . ? N6 Ru2 C75 90.6(3) . . ? O6 Ru2 C75 94.7(2) . . ? N5 Ru2 C75 87.1(3) . . ? C74 Ru2 C75 179.2(3) . . ? C149 Ru3 O12 90.1(2) . . ? C149 Ru3 O11 89.9(2) . . ? O12 Ru3 O11 94.5(2) . . ? C149 Ru3 N16 87.8(3) . . ? O12 Ru3 N16 90.3(2) . . ? O11 Ru3 N16 174.7(2) . . ? C149 Ru3 N15 91.9(3) . . ? O12 Ru3 N15 173.5(2) . . ? O11 Ru3 N15 91.6(2) . . ? N16 Ru3 N15 83.7(2) . . ? C149 Ru3 C150 177.9(3) . . ? O12 Ru3 C150 87.8(3) . . ? O11 Ru3 C150 90.4(3) . . ? N16 Ru3 C150 92.1(3) . . ? N15 Ru3 C150 90.2(3) . . ? N19 Ru4 O16 172.4(2) . . ? N19 Ru4 O15 92.6(2) . . ? O16 Ru4 O15 93.38(19) . . ? N19 Ru4 N20 82.9(3) . . ? O16 Ru4 N20 91.3(3) . . ? O15 Ru4 N20 175.0(3) . . ? N19 Ru4 C152 87.4(3) . . ? O16 Ru4 C152 87.7(3) . . ? O15 Ru4 C152 92.6(2) . . ? N20 Ru4 C152 89.1(3) . . ? N19 Ru4 C151 92.6(3) . . ? O16 Ru4 C151 92.4(3) . . ? O15 Ru4 C151 87.0(3) . . ? N20 Ru4 C151 91.2(3) . . ? C152 Ru4 C151 179.7(4) . . ? 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 O1 C1 C2 C3 -175.1(7) . . . . ? C6 C1 C2 C3 3.8(11) . . . . ? C1 C2 C3 C4 -4.8(12) . . . . ? C2 C3 C4 C5 3.8(13) . . . . ? C2 C3 C4 Cl1 -177.4(7) . . . . ? C3 C4 C5 C6 -1.6(12) . . . . ? Cl1 C4 C5 C6 179.6(6) . . . . ? O1 C1 C6 C5 176.7(7) . . . . ? C2 C1 C6 C5 -2.0(12) . . . . ? O1 C1 C6 C7 -0.9(12) . . . . ? C2 C1 C6 C7 -179.6(7) . . . . ? C4 C5 C6 C1 0.8(12) . . . . ? C4 C5 C6 C7 178.6(7) . . . . ? C1 C6 C7 N1 0.2(13) . . . . ? C5 C6 C7 N1 -177.5(8) . . . . ? N1 C8 C9 C10 173.2(7) . . . . ? C13 C8 C9 C10 52.6(9) . . . . ? C8 C9 C10 C11 -59.9(9) . . . . ? C9 C10 C11 C12 65.5(9) . . . . ? C10 C11 C12 C13 -60.1(10) . . . . ? N1 C8 C13 N2 49.3(8) . . . . ? C9 C8 C13 N2 175.7(6) . . . . ? N1 C8 C13 C12 176.3(7) . . . . ? C9 C8 C13 C12 -57.2(9) . . . . ? C11 C12 C13 C8 61.3(10) . . . . ? C11 C12 C13 N2 -175.9(7) . . . . ? N2 C14 C15 C16 174.4(9) . . . . ? N2 C14 C15 C20 -21.5(14) . . . . ? C14 C15 C16 C17 170.5(8) . . . . ? C20 C15 C16 C17 5.5(12) . . . . ? C15 C16 C17 C18 -4.7(13) . . . . ? C15 C16 C17 Cl2 175.1(7) . . . . ? C16 C17 C18 C19 3.0(13) . . . . ? Cl2 C17 C18 C19 -176.9(7) . . . . ? C17 C18 C19 C20 -2.4(13) . . . . ? C18 C19 C20 O2 -177.6(7) . . . . ? C18 C19 C20 C15 3.4(12) . . . . ? C16 C15 C20 O2 176.1(7) . . . . ? C14 C15 C20 O2 11.8(12) . . . . ? C16 C15 C20 C19 -4.9(11) . . . . ? C14 C15 C20 C19 -169.2(8) . . . . ? O3 C21 C22 C23 179.2(8) . . . . ? C26 C21 C22 C23 -1.6(13) . . . . ? C21 C22 C23 C24 -1.3(14) . . . . ? C22 C23 C24 C25 5.0(14) . . . . ? C23 C24 C25 C26 -5.9(13) . . . . ? C24 C25 C26 C21 3.2(12) . . . . ? C24 C25 C26 C27 -178.1(7) . . . . ? O3 C21 C26 C25 179.6(7) . . . . ? C22 C21 C26 C25 0.5(13) . . . . ? O3 C21 C26 C27 1.0(12) . . . . ? C22 C21 C26 C27 -178.1(8) . . . . ? C25 C26 C27 N3 -179.0(8) . . . . ? C21 C26 C27 N3 -0.3(12) . . . . ? N3 C28 C29 N4 -38.4(10) . . . . ? N4 C30 C31 C32 177.1(8) . . . . ? N4 C30 C31 C36 -4.8(13) . . . . ? C36 C31 C32 C33 3.2(13) . . . . ? C30 C31 C32 C33 -178.7(8) . . . . ? C31 C32 C33 C34 -3.0(15) . . . . ? C32 C33 C34 C35 3.0(16) . . . . ? C33 C34 C35 C36 -3.3(15) . . . . ? C32 C31 C36 O4 -174.0(8) . . . . ? C30 C31 C36 O4 7.9(12) . . . . ? C32 C31 C36 C35 -3.6(12) . . . . ? C30 C31 C36 C35 178.3(8) . . . . ? C34 C35 C36 O4 175.0(8) . . . . ? C34 C35 C36 C31 3.7(13) . . . . ? C42 C37 C38 C39 0.0(11) . . . . ? O5 C37 C38 C39 178.9(7) . . . . ? C37 C38 C39 C40 0.0(12) . . . . ? C38 C39 C40 C41 0.0(12) . . . . ? C38 C39 C40 Cl3 -179.3(6) . . . . ? C39 C40 C41 C42 0.0(12) . . . . ? Cl3 C40 C41 C42 179.3(6) . . . . ? C40 C41 C42 C37 0.0(11) . . . . ? C40 C41 C42 C43 168.4(7) . . . . ? C38 C37 C42 C41 0.0(11) . . . . ? O5 C37 C42 C41 -178.8(7) . . . . ? C38 C37 C42 C43 -167.4(7) . . . . ? O5 C37 C42 C43 13.8(12) . . . . ? C41 C42 C43 N6 -179.8(8) . . . . ? C37 C42 C43 N6 -11.9(13) . . . . ? N6 C44 C45 C46 -177.1(6) . . . . ? C49 C44 C45 C46 59.5(8) . . . . ? C44 C45 C46 C47 -61.6(8) . . . . ? C45 C46 C47 C48 66.6(9) . . . . ? C46 C47 C48 C49 -63.1(9) . . . . ? N6 C44 C49 N5 46.9(8) . . . . ? C45 C44 C49 N5 172.4(6) . . . . ? N6 C44 C49 C48 171.9(6) . . . . ? C45 C44 C49 C48 -62.7(8) . . . . ? C47 C48 C49 N5 -175.9(7) . . . . ? C47 C48 C49 C44 61.5(9) . . . . ? N5 C50 C51 C56 -12.9(13) . . . . ? N5 C50 C51 C52 176.7(8) . . . . ? C56 C51 C52 C53 1.2(12) . . . . ? C50 C51 C52 C53 172.2(8) . . . . ? C51 C52 C53 C54 -0.5(13) . . . . ? C51 C52 C53 Cl4 -179.2(6) . . . . ? C52 C53 C54 C55 1.5(13) . . . . ? Cl4 C53 C54 C55 -179.8(6) . . . . ? C53 C54 C55 C56 -3.3(12) . . . . ? C54 C55 C56 O6 -179.3(7) . . . . ? C54 C55 C56 C51 4.0(12) . . . . ? C50 C51 C56 O6 10.3(11) . . . . ? C52 C51 C56 O6 -179.3(7) . . . . ? C50 C51 C56 C55 -173.2(7) . . . . ? C52 C51 C56 C55 -2.8(11) . . . . ? O7 C57 C58 C59 176.9(8) . . . . ? C62 C57 C58 C59 2.0(13) . . . . ? C57 C58 C59 C60 -0.7(13) . . . . ? C58 C59 C60 C61 -1.0(14) . . . . ? C59 C60 C61 C62 1.3(14) . . . . ? O7 C57 C62 C61 -176.4(8) . . . . ? C58 C57 C62 C61 -1.8(13) . . . . ? O7 C57 C62 C63 3.5(14) . . . . ? C58 C57 C62 C63 178.1(8) . . . . ? C60 C61 C62 C57 0.1(14) . . . . ? C60 C61 C62 C63 -179.8(8) . . . . ? C57 C62 C63 N7 0.6(14) . . . . ? C61 C62 C63 N7 -179.5(8) . . . . ? N7 C64 C65 N8 -47.2(8) . . . . ? N8 C66 C67 C68 -174.4(8) . . . . ? N8 C66 C67 C72 3.1(13) . . . . ? C72 C67 C68 C69 -3.1(12) . . . . ? C66 C67 C68 C69 174.5(8) . . . . ? C67 C68 C69 C70 5.6(13) . . . . ? C68 C69 C70 C71 -4.8(13) . . . . ? C69 C70 C71 C72 1.6(13) . . . . ? C70 C71 C72 O8 178.4(7) . . . . ? C70 C71 C72 C67 1.1(12) . . . . ? C68 C67 C72 C71 -0.4(11) . . . . ? C66 C67 C72 C71 -178.1(8) . . . . ? C68 C67 C72 O8 -177.6(7) . . . . ? C66 C67 C72 O8 4.8(11) . . . . ? O9 C77 C78 C79 176.6(8) . . . . ? C82 C77 C78 C79 -3.0(14) . . . . ? C77 C78 C79 C80 3.3(15) . . . . ? C78 C79 C80 C81 -2.3(15) . . . . ? C79 C80 C81 C82 1.1(14) . . . . ? C80 C81 C82 C77 -0.9(12) . . . . ? C80 C81 C82 C83 -171.3(8) . . . . ? O9 C77 C82 C81 -177.8(7) . . . . ? C78 C77 C82 C81 1.8(13) . . . . ? O9 C77 C82 C83 -8.3(13) . . . . ? C78 C77 C82 C83 171.4(8) . . . . ? C81 C82 C83 N13 171.3(9) . . . . ? C77 C82 C83 N13 1.3(15) . . . . ? N13 C84 C85 N14 46.6(8) . . . . ? N14 C86 C87 C88 171.1(8) . . . . ? N14 C86 C87 C92 -1.0(12) . . . . ? C92 C87 C88 C89 -4.7(12) . . . . ? C86 C87 C88 C89 -176.8(8) . . . . ? C87 C88 C89 C90 2.7(14) . . . . ? C88 C89 C90 C91 -1.0(14) . . . . ? C89 C90 C91 C92 1.6(13) . . . . ? C90 C91 C92 O10 -179.9(8) . . . . ? C90 C91 C92 C87 -3.6(13) . . . . ? C88 C87 C92 O10 -178.7(8) . . . . ? C86 C87 C92 O10 -6.5(12) . . . . ? C88 C87 C92 C91 5.2(12) . . . . ? C86 C87 C92 C91 177.4(8) . . . . ? O11 C93 C94 C95 -177.9(7) . . . . ? C98 C93 C94 C95 -2.0(11) . . . . ? C93 C94 C95 C96 3.4(13) . . . . ? C94 C95 C96 C97 -2.9(13) . . . . ? C94 C95 C96 Cl5 179.0(7) . . . . ? C95 C96 C97 C98 0.9(12) . . . . ? Cl5 C96 C97 C98 179.2(6) . . . . ? O11 C93 C98 C97 175.9(7) . . . . ? C94 C93 C98 C97 0.3(11) . . . . ? O11 C93 C98 C99 0.3(11) . . . . ? C94 C93 C98 C99 -175.3(7) . . . . ? C96 C97 C98 C93 0.2(11) . . . . ? C96 C97 C98 C99 176.4(7) . . . . ? C93 C98 C99 N15 -6.9(13) . . . . ? C97 C98 C99 N15 177.2(8) . . . . ? N15 C100 C101 C102 179.6(7) . . . . ? C105 C100 C101 C102 58.6(9) . . . . ? C100 C101 C102 C103 -59.3(10) . . . . ? C101 C102 C103 C104 57.8(10) . . . . ? C102 C103 C104 C105 -54.9(9) . . . . ? C103 C104 C105 N16 178.7(7) . . . . ? C103 C104 C105 C100 58.2(9) . . . . ? N15 C100 C105 N16 50.2(7) . . . . ? C101 C100 C105 N16 177.8(6) . . . . ? N15 C100 C105 C104 173.9(6) . . . . ? C101 C100 C105 C104 -58.5(8) . . . . ? N16 C106 C107 C108 178.5(7) . . . . ? N16 C106 C107 C112 -6.9(12) . . . . ? C112 C107 C108 C109 -1.5(11) . . . . ? C106 C107 C108 C109 173.5(7) . . . . ? C107 C108 C109 C110 2.2(12) . . . . ? C107 C108 C109 Cl6 -177.5(6) . . . . ? C108 C109 C110 C111 -1.2(12) . . . . ? Cl6 C109 C110 C111 178.5(6) . . . . ? C109 C110 C111 C112 -0.4(12) . . . . ? C110 C111 C112 O12 -174.6(7) . . . . ? C110 C111 C112 C107 1.2(12) . . . . ? C108 C107 C112 O12 175.3(7) . . . . ? C106 C107 C112 O12 0.8(12) . . . . ? C108 C107 C112 C111 -0.2(11) . . . . ? C106 C107 C112 C111 -174.7(7) . . . . ? O13 C113 C114 C115 -177.9(8) . . . . ? C118 C113 C114 C115 0.5(13) . . . . ? C113 C114 C115 C116 -1.7(14) . . . . ? C114 C115 C116 C117 0.6(14) . . . . ? C115 C116 C117 C118 1.6(13) . . . . ? O13 C113 C118 C117 179.9(8) . . . . ? C114 C113 C118 C117 1.8(12) . . . . ? O13 C113 C118 C119 -1.7(14) . . . . ? C114 C113 C118 C119 -179.7(7) . . . . ? C116 C117 C118 C113 -2.8(13) . . . . ? C116 C117 C118 C119 178.6(7) . . . . ? C113 C118 C119 N17 5.4(13) . . . . ? C117 C118 C119 N17 -176.0(8) . . . . ? N17 C120 C121 N18 40.7(9) . . . . ? N18 C122 C123 C128 -3.9(12) . . . . ? N18 C122 C123 C124 172.5(7) . . . . ? C128 C123 C124 C125 -6.7(13) . . . . ? C122 C123 C124 C125 176.8(8) . . . . ? C123 C124 C125 C126 3.0(14) . . . . ? C124 C125 C126 C127 1.6(14) . . . . ? C125 C126 C127 C128 -2.4(12) . . . . ? C126 C127 C128 O14 -178.9(7) . . . . ? C126 C127 C128 C123 -1.5(11) . . . . ? C124 C123 C128 O14 -177.0(7) . . . . ? C122 C123 C128 O14 -0.6(12) . . . . ? C124 C123 C128 C127 5.8(11) . . . . ? C122 C123 C128 C127 -177.8(7) . . . . ? O15 C129 C130 C131 -178.7(6) . . . . ? C134 C129 C130 C131 1.4(10) . . . . ? C129 C130 C131 C132 -0.6(11) . . . . ? C130 C131 C132 C133 -1.0(12) . . . . ? C130 C131 C132 Cl7 177.7(6) . . . . ? C131 C132 C133 C134 1.7(13) . . . . ? Cl7 C132 C133 C134 -177.0(6) . . . . ? C132 C133 C134 C129 -0.8(12) . . . . ? C132 C133 C134 C135 171.5(7) . . . . ? O15 C129 C134 C133 179.4(7) . . . . ? C130 C129 C134 C133 -0.7(11) . . . . ? O15 C129 C134 C135 7.8(12) . . . . ? C130 C129 C134 C135 -172.3(7) . . . . ? C133 C134 C135 N19 -179.5(7) . . . . ? C129 C134 C135 N19 -7.5(12) . . . . ? N19 C136 C137 C138 -176.3(7) . . . . ? C141 C136 C137 C138 61.1(10) . . . . ? C136 C137 C138 C139 -64.9(10) . . . . ? C137 C138 C139 C140 64.3(11) . . . . ? C138 C139 C140 C141 -57.6(11) . . . . ? C139 C140 C141 N20 178.1(7) . . . . ? C139 C140 C141 C136 52.7(11) . . . . ? N19 C136 C141 N20 45.4(9) . . . . ? C137 C136 C141 N20 173.8(6) . . . . ? N19 C136 C141 C140 175.8(8) . . . . ? C137 C136 C141 C140 -55.9(10) . . . . ? N20 C142 C143 C144 178.4(8) . . . . ? N20 C142 C143 C148 -6.2(13) . . . . ? C148 C143 C144 C145 -1.9(13) . . . . ? C142 C143 C144 C145 173.8(8) . . . . ? C143 C144 C145 C146 0.8(13) . . . . ? C143 C144 C145 Cl8 178.6(7) . . . . ? C144 C145 C146 C147 -0.1(12) . . . . ? Cl8 C145 C146 C147 -178.0(6) . . . . ? C145 C146 C147 C148 0.5(11) . . . . ? C146 C147 C148 O16 -177.8(7) . . . . ? C146 C147 C148 C143 -1.5(11) . . . . ? C144 C143 C148 O16 178.3(8) . . . . ? C142 C143 C148 O16 2.9(12) . . . . ? C144 C143 C148 C147 2.2(11) . . . . ? C142 C143 C148 C147 -173.2(7) . . . . ? C6 C7 N1 C8 171.0(7) . . . . ? C6 C7 N1 Ru1 -12.2(12) . . . . ? C13 C8 N1 C7 140.0(8) . . . . ? C9 C8 N1 C7 20.4(11) . . . . ? C13 C8 N1 Ru1 -37.1(7) . . . . ? C9 C8 N1 Ru1 -156.6(5) . . . . ? C15 C14 N2 C13 -178.1(8) . . . . ? C15 C14 N2 Ru1 0.9(13) . . . . ? C8 C13 N2 C14 138.4(8) . . . . ? C12 C13 N2 C14 9.8(12) . . . . ? C8 C13 N2 Ru1 -40.7(7) . . . . ? C12 C13 N2 Ru1 -169.2(6) . . . . ? C26 C27 N3 C28 -173.5(7) . . . . ? C26 C27 N3 Mn1 3.3(11) . . . . ? C29 C28 N3 C27 -152.6(8) . . . . ? C29 C28 N3 Mn1 30.2(9) . . . . ? O3 Mn1 N3 C27 -5.2(7) . . . . ? N4 Mn1 N3 C27 172.4(7) . . . . ? N9 Mn1 N3 C27 87.0(7) . . . . ? N10 Mn1 N3 C27 -96.6(7) . . . . ? O3 Mn1 N3 C28 171.7(5) . . . . ? N4 Mn1 N3 C28 -10.8(5) . . . . ? N9 Mn1 N3 C28 -96.1(6) . . . . ? N10 Mn1 N3 C28 80.2(6) . . . . ? C31 C30 N4 C29 -167.0(8) . . . . ? C31 C30 N4 Mn1 1.8(11) . . . . ? C28 C29 N4 C30 -158.0(8) . . . . ? C28 C29 N4 Mn1 31.7(9) . . . . ? O4 Mn1 N4 C30 -1.0(7) . . . . ? N3 Mn1 N4 C30 178.9(7) . . . . ? N9 Mn1 N4 C30 -91.0(7) . . . . ? N10 Mn1 N4 C30 90.4(7) . . . . ? O4 Mn1 N4 C29 168.4(6) . . . . ? N3 Mn1 N4 C29 -11.6(6) . . . . ? N9 Mn1 N4 C29 78.5(6) . . . . ? N10 Mn1 N4 C29 -100.1(6) . . . . ? C51 C50 N5 C49 173.3(7) . . . . ? C51 C50 N5 Ru2 -4.3(11) . . . . ? C44 C49 N5 C50 146.6(7) . . . . ? C48 C49 N5 C50 23.5(11) . . . . ? C44 C49 N5 Ru2 -35.6(7) . . . . ? C48 C49 N5 Ru2 -158.8(6) . . . . ? C42 C43 N6 C44 172.6(7) . . . . ? C42 C43 N6 Ru2 -10.6(11) . . . . ? C49 C44 N6 C43 141.1(7) . . . . ? C45 C44 N6 C43 15.5(10) . . . . ? C49 C44 N6 Ru2 -36.0(7) . . . . ? C45 C44 N6 Ru2 -161.7(5) . . . . ? C62 C63 N7 C64 -175.0(8) . . . . ? C62 C63 N7 Mn2 0.3(12) . . . . ? C65 C64 N7 C63 -150.6(8) . . . . ? C65 C64 N7 Mn2 33.6(7) . . . . ? O7 Mn2 N7 C63 -3.2(7) . . . . ? N8 Mn2 N7 C63 174.4(7) . . . . ? N12 Mn2 N7 C63 -97.1(6) . . . . ? N11 Mn2 N7 C63 86.7(6) . . . . ? O7 Mn2 N7 C64 172.7(5) . . . . ? N8 Mn2 N7 C64 -9.6(5) . . . . ? N12 Mn2 N7 C64 78.9(5) . . . . ? N11 Mn2 N7 C64 -97.4(5) . . . . ? C67 C66 N8 C65 -172.8(8) . . . . ? C67 C66 N8 Mn2 4.8(12) . . . . ? C64 C65 N8 C66 -142.6(7) . . . . ? C64 C65 N8 Mn2 39.4(7) . . . . ? O8 Mn2 N8 C66 -14.6(7) . . . . ? N7 Mn2 N8 C66 164.8(7) . . . . ? N12 Mn2 N8 C66 78.8(7) . . . . ? N11 Mn2 N8 C66 -107.3(7) . . . . ? O8 Mn2 N8 C65 163.3(5) . . . . ? N7 Mn2 N8 C65 -17.3(5) . . . . ? N12 Mn2 N8 C65 -103.3(5) . . . . ? N11 Mn2 N8 C65 70.5(5) . . . . ? O3 Mn1 N9 C73 -155(3) . . . . ? O4 Mn1 N9 C73 -60(3) . . . . ? N3 Mn1 N9 C73 113(3) . . . . ? N4 Mn1 N9 C73 31(3) . . . . ? O3 Mn1 N10 C74 -174.5(12) . . . . ? O4 Mn1 N10 C74 89.7(12) . . . . ? N3 Mn1 N10 C74 -82.5(12) . . . . ? N4 Mn1 N10 C74 -0.6(12) . . . . ? O8 Mn2 N11 C75 147.4(11) . . . . ? O7 Mn2 N11 C75 53.4(11) . . . . ? N8 Mn2 N11 C75 -120.8(11) . . . . ? N7 Mn2 N11 C75 -37.8(11) . . . . ? O8 Mn2 N12 C76 171(3) . . . . ? O7 Mn2 N12 C76 -95(3) . . . . ? N8 Mn2 N12 C76 79(3) . . . . ? N7 Mn2 N12 C76 -4(3) . . . . ? C82 C83 N13 C84 174.6(9) . . . . ? C82 C83 N13 Mn3 -9.6(13) . . . . ? C85 C84 N13 C83 136.4(8) . . . . ? C85 C84 N13 Mn3 -39.7(8) . . . . ? O9 Mn3 N13 C83 17.5(7) . . . . ? N14 Mn3 N13 C83 -160.4(7) . . . . ? N21 Mn3 N13 C83 111.6(7) . . . . ? N24 Mn3 N13 C83 -71.0(7) 1_546 . . . ? O9 Mn3 N13 C84 -166.4(6) . . . . ? N14 Mn3 N13 C84 15.8(5) . . . . ? N21 Mn3 N13 C84 -72.3(6) . . . . ? N24 Mn3 N13 C84 105.1(6) 1_546 . . . ? C87 C86 N14 C85 176.7(7) . . . . ? C87 C86 N14 Mn3 -7.1(11) . . . . ? C84 C85 N14 C86 139.8(7) . . . . ? C84 C85 N14 Mn3 -36.9(7) . . . . ? O10 Mn3 N14 C86 15.7(6) . . . . ? N13 Mn3 N14 C86 -163.6(7) . . . . ? N21 Mn3 N14 C86 -74.5(6) . . . . ? N24 Mn3 N14 C86 109.6(6) 1_546 . . . ? O10 Mn3 N14 C85 -167.8(5) . . . . ? N13 Mn3 N14 C85 12.9(5) . . . . ? N21 Mn3 N14 C85 102.0(5) . . . . ? N24 Mn3 N14 C85 -73.9(5) 1_546 . . . ? C98 C99 N15 C100 173.3(7) . . . . ? C98 C99 N15 Ru3 -6.3(12) . . . . ? C101 C100 N15 C99 17.7(11) . . . . ? C105 C100 N15 C99 141.7(8) . . . . ? C101 C100 N15 Ru3 -162.7(6) . . . . ? C105 C100 N15 Ru3 -38.7(7) . . . . ? C107 C106 N16 C105 175.9(7) . . . . ? C107 C106 N16 Ru3 -9.3(11) . . . . ? C104 C105 N16 C106 15.2(11) . . . . ? C100 C105 N16 C106 136.6(7) . . . . ? C104 C105 N16 Ru3 -160.3(5) . . . . ? C100 C105 N16 Ru3 -38.9(6) . . . . ? C118 C119 N17 C120 175.5(7) . . . . ? C118 C119 N17 Mn4 -11.1(11) . . . . ? C121 C120 N17 C119 149.0(8) . . . . ? C121 C120 N17 Mn4 -25.0(8) . . . . ? O13 Mn4 N17 C119 10.5(6) . . . . ? N18 Mn4 N17 C119 -169.7(7) . . . . ? N22 Mn4 N17 C119 -79.8(6) . . . . ? N23 Mn4 N17 C119 101.1(6) . . . . ? O13 Mn4 N17 C120 -175.5(6) . . . . ? N18 Mn4 N17 C120 4.3(6) . . . . ? N22 Mn4 N17 C120 94.2(6) . . . . ? N23 Mn4 N17 C120 -84.9(6) . . . . ? C123 C122 N18 C121 175.9(7) . . . . ? C123 C122 N18 Mn4 -11.5(10) . . . . ? C120 C121 N18 C122 136.5(8) . . . . ? C120 C121 N18 Mn4 -37.0(7) . . . . ? O14 Mn4 N18 C122 22.2(6) . . . . ? N17 Mn4 N18 C122 -154.8(6) . . . . ? N22 Mn4 N18 C122 117.1(6) . . . . ? N23 Mn4 N18 C122 -69.9(6) . . . . ? O14 Mn4 N18 C121 -164.2(5) . . . . ? N17 Mn4 N18 C121 18.7(5) . . . . ? N22 Mn4 N18 C121 -69.3(5) . . . . ? N23 Mn4 N18 C121 103.6(5) . . . . ? C134 C135 N19 C136 172.3(7) . . . . ? C134 C135 N19 Ru4 -6.7(11) . . . . ? C141 C136 N19 C135 144.7(8) . . . . ? C137 C136 N19 C135 19.5(12) . . . . ? C141 C136 N19 Ru4 -36.2(9) . . . . ? C137 C136 N19 Ru4 -161.4(6) . . . . ? C143 C142 N20 C141 171.1(7) . . . . ? C143 C142 N20 Ru4 -7.6(12) . . . . ? C140 C141 N20 C142 18.1(12) . . . . ? C136 C141 N20 C142 145.3(8) . . . . ? C140 C141 N20 Ru4 -163.2(6) . . . . ? C136 C141 N20 Ru4 -36.0(8) . . . . ? Ru4 C151 N23 Mn4 3(5) . . . . ? O14 Mn4 N23 C151 166.1(13) . . . . ? O13 Mn4 N23 C151 71.4(14) . . . . ? N18 Mn4 N23 C151 -103.5(14) . . . . ? N17 Mn4 N23 C151 -21.1(13) . . . . ? C6 C1 O1 Ru1 14.0(10) . . . . ? C2 C1 O1 Ru1 -167.2(5) . . . . ? C19 C20 O2 Ru1 -163.5(5) . . . . ? C15 C20 O2 Ru1 15.5(9) . . . . ? C22 C21 O3 Mn1 174.1(6) . . . . ? C26 C21 O3 Mn1 -5.0(11) . . . . ? O4 Mn1 O3 C21 -173.8(6) . . . . ? N3 Mn1 O3 C21 5.9(6) . . . . ? N9 Mn1 O3 C21 -83.7(6) . . . . ? N10 Mn1 O3 C21 94.6(6) . . . . ? C31 C36 O4 Mn1 -7.9(11) . . . . ? C35 C36 O4 Mn1 -178.9(6) . . . . ? O3 Mn1 O4 C36 -178.4(6) . . . . ? N4 Mn1 O4 C36 4.1(6) . . . . ? N9 Mn1 O4 C36 89.3(6) . . . . ? N10 Mn1 O4 C36 -86.7(6) . . . . ? C38 C37 O5 Ru2 -171.7(5) . . . . ? C42 C37 O5 Ru2 7.1(10) . . . . ? C55 C56 O6 Ru2 -167.8(5) . . . . ? C51 C56 O6 Ru2 8.7(10) . . . . ? C62 C57 O7 Mn2 -8.6(13) . . . . ? C58 C57 O7 Mn2 176.8(5) . . . . ? O8 Mn2 O7 C57 -172.9(7) . . . . ? N7 Mn2 O7 C57 7.5(7) . . . . ? N12 Mn2 O7 C57 93.4(7) . . . . ? N11 Mn2 O7 C57 -80.1(7) . . . . ? C71 C72 O8 Mn2 161.5(6) . . . . ? C67 C72 O8 Mn2 -21.2(10) . . . . ? O7 Mn2 O8 C72 -160.3(6) . . . . ? N8 Mn2 O8 C72 22.0(6) . . . . ? N12 Mn2 O8 C72 -66.1(6) . . . . ? N11 Mn2 O8 C72 109.6(6) . . . . ? C78 C77 O9 Mn3 -154.8(6) . . . . ? C82 C77 O9 Mn3 24.8(11) . . . . ? O10 Mn3 O9 C77 154.0(6) . . . . ? N13 Mn3 O9 C77 -26.4(6) . . . . ? N21 Mn3 O9 C77 -115.4(6) . . . . ? N24 Mn3 O9 C77 60.2(6) 1_546 . . . ? C91 C92 O10 Mn3 -160.6(6) . . . . ? C87 C92 O10 Mn3 23.3(11) . . . . ? O9 Mn3 O10 C92 158.3(7) . . . . ? N14 Mn3 O10 C92 -23.8(7) . . . . ? N21 Mn3 O10 C92 64.1(7) . . . . ? N24 Mn3 O10 C92 -112.6(7) 1_546 . . . ? C94 C93 O11 Ru3 -165.8(5) . . . . ? C98 C93 O11 Ru3 18.4(9) . . . . ? C111 C112 O12 Ru3 -164.4(5) . . . . ? C107 C112 O12 Ru3 20.1(10) . . . . ? C118 C113 O13 Mn4 4.9(12) . . . . ? C114 C113 O13 Mn4 -177.0(5) . . . . ? O14 Mn4 O13 C113 175.3(6) . . . . ? N17 Mn4 O13 C113 -7.7(7) . . . . ? N22 Mn4 O13 C113 80.3(6) . . . . ? N23 Mn4 O13 C113 -92.5(6) . . . . ? C127 C128 O14 Mn4 -161.2(5) . . . . ? C123 C128 O14 Mn4 21.5(10) . . . . ? O13 Mn4 O14 C128 152.2(6) . . . . ? N18 Mn4 O14 C128 -27.4(6) . . . . ? N22 Mn4 O14 C128 -117.0(6) . . . . ? N23 Mn4 O14 C128 61.1(6) . . . . ? C134 C129 O15 Ru4 5.8(10) . . . . ? C130 C129 O15 Ru4 -174.1(5) . . . . ? C147 C148 O16 Ru4 -170.3(5) . . . . ? C143 C148 O16 Ru4 13.7(10) . . . . ? C14 N2 Ru1 O2 18.3(7) . . . . ? C13 N2 Ru1 O2 -162.6(5) . . . . ? C14 N2 Ru1 C73 -70.8(7) . . . . ? C13 N2 Ru1 C73 108.3(6) . . . . ? C14 N2 Ru1 N1 -162.0(8) . . . . ? C13 N2 Ru1 N1 17.1(5) . . . . ? C14 N2 Ru1 C76 109.0(7) . . . 1_564 ? C13 N2 Ru1 C76 -71.9(6) . . . 1_564 ? C1 O1 Ru1 O2 161.1(5) . . . . ? C1 O1 Ru1 C73 -109.8(6) . . . . ? C1 O1 Ru1 N1 -19.0(6) . . . . ? C1 O1 Ru1 C76 70.4(6) . . . 1_564 ? C20 O2 Ru1 N2 -25.9(5) . . . . ? C20 O2 Ru1 O1 150.4(5) . . . . ? C20 O2 Ru1 C73 61.1(5) . . . . ? C20 O2 Ru1 C76 -118.9(5) . . . 1_564 ? C7 N1 Ru1 N2 -165.9(7) . . . . ? C8 N1 Ru1 N2 11.3(5) . . . . ? C7 N1 Ru1 O1 17.8(7) . . . . ? C8 N1 Ru1 O1 -165.0(5) . . . . ? C7 N1 Ru1 C73 107.2(7) . . . . ? C8 N1 Ru1 C73 -75.5(5) . . . . ? C7 N1 Ru1 C76 -72.9(7) . . . 1_564 ? C8 N1 Ru1 C76 104.4(5) . . . 1_564 ? C37 O5 Ru2 N6 -20.7(5) . . . . ? C37 O5 Ru2 O6 154.3(5) . . . . ? C37 O5 Ru2 C74 68.0(5) . . . . ? C37 O5 Ru2 C75 -111.2(5) . . . . ? C43 N6 Ru2 O5 22.4(6) . . . . ? C44 N6 Ru2 O5 -160.4(5) . . . . ? C43 N6 Ru2 N5 -164.0(7) . . . . ? C44 N6 Ru2 N5 13.2(5) . . . . ? C43 N6 Ru2 C74 -71.1(6) . . . . ? C44 N6 Ru2 C74 106.2(5) . . . . ? C43 N6 Ru2 C75 109.0(6) . . . . ? C44 N6 Ru2 C75 -73.8(5) . . . . ? C56 O6 Ru2 O5 155.7(5) . . . . ? C56 O6 Ru2 N5 -18.4(5) . . . . ? C56 O6 Ru2 C74 -111.0(5) . . . . ? C56 O6 Ru2 C75 68.8(5) . . . . ? C50 N5 Ru2 N6 -169.6(6) . . . . ? C49 N5 Ru2 N6 12.5(5) . . . . ? C50 N5 Ru2 O6 16.0(6) . . . . ? C49 N5 Ru2 O6 -161.9(5) . . . . ? C50 N5 Ru2 C74 102.2(6) . . . . ? C49 N5 Ru2 C74 -75.7(5) . . . . ? C50 N5 Ru2 C75 -78.6(6) . . . . ? C49 N5 Ru2 C75 103.5(5) . . . . ? C112 O12 Ru3 C149 61.7(6) . . . . ? C112 O12 Ru3 O11 151.6(6) . . . . ? C112 O12 Ru3 N16 -26.1(6) . . . . ? C112 O12 Ru3 C150 -118.2(6) . . . . ? C93 O11 Ru3 C149 -115.2(5) . . . . ? C93 O11 Ru3 O12 154.7(5) . . . . ? C93 O11 Ru3 N15 -23.3(5) . . . . ? C93 O11 Ru3 C150 66.9(6) . . . . ? C106 N16 Ru3 C149 -69.0(6) . . . . ? C105 N16 Ru3 C149 106.5(5) . . . . ? C106 N16 Ru3 O12 21.0(6) . . . . ? C105 N16 Ru3 O12 -163.4(5) . . . . ? C106 N16 Ru3 N15 -161.2(7) . . . . ? C105 N16 Ru3 N15 14.3(5) . . . . ? C106 N16 Ru3 C150 108.9(7) . . . . ? C105 N16 Ru3 C150 -75.6(5) . . . . ? C99 N15 Ru3 C149 106.9(7) . . . . ? C100 N15 Ru3 C149 -72.7(5) . . . . ? C99 N15 Ru3 O11 17.0(7) . . . . ? C100 N15 Ru3 O11 -162.6(5) . . . . ? C99 N15 Ru3 N16 -165.5(7) . . . . ? C100 N15 Ru3 N16 14.9(5) . . . . ? C99 N15 Ru3 C150 -73.4(7) . . . . ? C100 N15 Ru3 C150 106.9(5) . . . . ? C135 N19 Ru4 O15 14.6(6) . . . . ? C136 N19 Ru4 O15 -164.5(6) . . . . ? C135 N19 Ru4 N20 -167.4(7) . . . . ? C136 N19 Ru4 N20 13.6(6) . . . . ? C135 N19 Ru4 C152 -78.0(7) . . . . ? C136 N19 Ru4 C152 103.0(6) . . . . ? C135 N19 Ru4 C151 101.7(7) . . . . ? C136 N19 Ru4 C151 -77.3(6) . . . . ? C148 O16 Ru4 O15 158.3(6) . . . . ? C148 O16 Ru4 N20 -20.1(6) . . . . ? C148 O16 Ru4 C152 -109.2(6) . . . . ? C148 O16 Ru4 C151 71.2(6) . . . . ? C129 O15 Ru4 N19 -13.9(5) . . . . ? C129 O15 Ru4 O16 161.4(5) . . . . ? C129 O15 Ru4 C152 73.6(6) . . . . ? C129 O15 Ru4 C151 -106.4(6) . . . . ? C142 N20 Ru4 N19 -168.3(7) . . . . ? C141 N20 Ru4 N19 12.9(5) . . . . ? C142 N20 Ru4 O16 16.6(7) . . . . ? C141 N20 Ru4 O16 -162.2(5) . . . . ? C142 N20 Ru4 C152 104.2(7) . . . . ? C141 N20 Ru4 C152 -74.6(5) . . . . ? C142 N20 Ru4 C151 -75.8(7) . . . . ? C141 N20 Ru4 C151 105.4(6) . . . . ? N23 C151 Ru4 N19 -42(4) . . . . ? N23 C151 Ru4 O16 144(4) . . . . ? N23 C151 Ru4 O15 51(4) . . . . ? N23 C151 Ru4 N20 -125(4) . . . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.554 _refine_diff_density_min -0.581 _refine_diff_density_rms 0.114 #===END _database_code_depnum_ccdc_archive 'CCDC 959741' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_rr _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C76 H64 Cl4 Mn2 N12 O8 Ru2' _chemical_formula_weight 1727.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 14.040(2) _cell_length_b 18.2330(19) _cell_length_c 20.1182(13) _cell_angle_alpha 65.524(2) _cell_angle_beta 87.796(3) _cell_angle_gamma 78.230(3) _cell_volume 4582.7(9) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 7063 _cell_measurement_theta_min 2.228 _cell_measurement_theta_max 23.104 _exptl_crystal_description needle _exptl_crystal_colour dark-green _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.252 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1748 _exptl_absorpt_coefficient_mu 0.761 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8151 _exptl_absorpt_correction_T_max 0.8504 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 45731 _diffrn_reflns_av_R_equivalents 0.0124 _diffrn_reflns_av_sigmaI/netI 0.0984 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.11 _diffrn_reflns_theta_max 26.00 _reflns_number_total 31514 _reflns_number_gt 24595 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.209 0.022 0.896 1106 65 ' ' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.004(11) _chemical_absolute_configuration unk _refine_ls_number_reflns 31514 _refine_ls_number_parameters 1873 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0491 _refine_ls_R_factor_gt 0.0497 _refine_ls_wR_factor_ref 0.1184 _refine_ls_wR_factor_gt 0.1185 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.8122(4) -0.3701(3) 0.9430(2) 0.0472(10) Uani 1 1 d . . . C2 C 0.8981(4) -0.4287(4) 0.9533(3) 0.0587(13) Uani 1 1 d . . . H2 H 0.9139 -0.4528 0.9206 0.070 Uiso 1 1 calc R . . C3 C 0.9597(4) -0.4499(4) 1.0140(3) 0.0671(17) Uani 1 1 d . . . H3 H 1.0188 -0.4865 1.0196 0.081 Uiso 1 1 calc R . . C4 C 0.9374(5) -0.4198(4) 1.0652(3) 0.0665(16) Uani 1 1 d . . . C5 C 0.8509(4) -0.3623(4) 1.0554(3) 0.0595(14) Uani 1 1 d . . . H5 H 0.8348 -0.3404 1.0898 0.071 Uiso 1 1 calc R . . C6 C 0.7884(4) -0.3373(3) 0.9942(2) 0.0521(12) Uani 1 1 d . . . C7 C 0.6992(4) -0.2738(3) 0.9867(3) 0.0523(11) Uani 1 1 d . . . H7 H 0.6917 -0.2576 1.0251 0.063 Uiso 1 1 calc R . . C8 C 0.5539(4) -0.1684(3) 0.9297(3) 0.0532(12) Uani 1 1 d . . . H8 H 0.5686 -0.1183 0.8910 0.064 Uiso 1 1 calc R . . C9 C 0.5290(4) -0.1524(3) 1.0021(3) 0.0507(11) Uani 1 1 d . . . H9A H 0.5184 -0.2026 1.0419 0.061 Uiso 1 1 calc R . . H9B H 0.5831 -0.1357 1.0167 0.061 Uiso 1 1 calc R . . C10 C 0.4362(4) -0.0838(3) 0.9851(3) 0.0555(13) Uani 1 1 d . . . H10A H 0.4230 -0.0722 1.0279 0.067 Uiso 1 1 calc R . . H10B H 0.4485 -0.0340 0.9456 0.067 Uiso 1 1 calc R . . C11 C 0.3482(4) -0.1044(4) 0.9641(3) 0.0559(13) Uani 1 1 d . . . H11A H 0.2915 -0.0618 0.9596 0.067 Uiso 1 1 calc R . . H11B H 0.3373 -0.1561 1.0016 0.067 Uiso 1 1 calc R . . C12 C 0.3624(5) -0.1117(4) 0.8914(3) 0.0635(15) Uani 1 1 d . . . H12A H 0.3723 -0.0603 0.8529 0.076 Uiso 1 1 calc R . . H12B H 0.3068 -0.1271 0.8773 0.076 Uiso 1 1 calc R . . C13 C 0.4589(4) -0.1834(3) 0.9082(3) 0.0483(11) Uani 1 1 d . . . H13 H 0.4451 -0.2329 0.9484 0.058 Uiso 1 1 calc R . . C14 C 0.4301(4) -0.1776(3) 0.7829(3) 0.0509(12) Uani 1 1 d . . . H14 H 0.3706 -0.1432 0.7817 0.061 Uiso 1 1 calc R . . C15 C 0.4507(4) -0.1930(3) 0.7192(3) 0.0493(11) Uani 1 1 d . . . C16 C 0.3859(4) -0.1509(3) 0.6603(2) 0.0512(12) Uani 1 1 d . . . H16 H 0.3370 -0.1078 0.6601 0.061 Uiso 1 1 calc R . . C17 C 0.3917(4) -0.1712(3) 0.6003(3) 0.0502(11) Uani 1 1 d . . . C18 C 0.4622(4) -0.2385(3) 0.6029(3) 0.0550(12) Uani 1 1 d . . . H18 H 0.4649 -0.2540 0.5641 0.066 Uiso 1 1 calc R . . C19 C 0.5289(3) -0.2830(3) 0.6628(3) 0.0433(9) Uani 1 1 d . . . H19 H 0.5775 -0.3259 0.6625 0.052 Uiso 1 1 calc R . . C20 C 0.5228(3) -0.2636(3) 0.7217(2) 0.0434(10) Uani 1 1 d . . . C21 C 0.9249(4) -0.0389(3) 0.6982(3) 0.0509(11) Uani 1 1 d . . . C22 C 0.9846(4) -0.0290(3) 0.7454(3) 0.0541(12) Uani 1 1 d . . . H22 H 0.9584 0.0020 0.7711 0.065 Uiso 1 1 calc R . . C23 C 1.0829(4) -0.0645(3) 0.7551(3) 0.0597(13) Uani 1 1 d . . . H23 H 1.1217 -0.0581 0.7880 0.072 Uiso 1 1 calc R . . C24 C 1.1238(5) -0.1095(4) 0.7162(3) 0.0638(14) Uani 1 1 d . . . H24 H 1.1905 -0.1302 0.7199 0.077 Uiso 1 1 calc R . . C25 C 1.0600(4) -0.1234(4) 0.6696(3) 0.0554(12) Uani 1 1 d . . . H25 H 1.0841 -0.1563 0.6451 0.066 Uiso 1 1 calc R . . C26 C 0.9634(4) -0.0868(3) 0.6625(2) 0.0496(11) Uani 1 1 d . . . C27 C 0.9058(3) -0.1029(3) 0.6105(3) 0.0473(10) Uani 1 1 d . . . H27 H 0.9376 -0.1346 0.5870 0.057 Uiso 1 1 calc R . . C28 C 0.7672(4) -0.0879(3) 0.5395(3) 0.0506(11) Uani 1 1 d . . . H28A H 0.7995 -0.1403 0.5396 0.061 Uiso 1 1 calc R . . H28B H 0.7726 -0.0445 0.4918 0.061 Uiso 1 1 calc R . . C29 C 0.6589(4) -0.0879(3) 0.5568(3) 0.0518(11) Uani 1 1 d . . . H29A H 0.6216 -0.0767 0.5129 0.062 Uiso 1 1 calc R . . H29B H 0.6530 -0.1418 0.5932 0.062 Uiso 1 1 calc R . . C30 C 0.5276(3) 0.0031(3) 0.5811(3) 0.0459(10) Uani 1 1 d . . . H30 H 0.4898 -0.0094 0.5518 0.055 Uiso 1 1 calc R . . C31 C 0.4764(3) 0.0509(3) 0.6163(3) 0.0479(11) Uani 1 1 d . . . C32 C 0.3758(4) 0.0701(3) 0.6091(3) 0.0561(12) Uani 1 1 d . . . H32 H 0.3431 0.0524 0.5809 0.067 Uiso 1 1 calc R . . C33 C 0.3223(4) 0.1173(4) 0.6451(3) 0.0606(14) Uani 1 1 d . . . H33 H 0.2546 0.1294 0.6407 0.073 Uiso 1 1 calc R . . C34 C 0.3697(4) 0.1461(4) 0.6872(3) 0.0646(16) Uani 1 1 d . . . H34 H 0.3353 0.1784 0.7095 0.077 Uiso 1 1 calc R . . C35 C 0.4722(4) 0.1231(3) 0.6936(3) 0.0575(13) Uani 1 1 d . . . H35 H 0.5058 0.1381 0.7233 0.069 Uiso 1 1 calc R . . C36 C 0.5256(4) 0.0786(3) 0.6574(3) 0.0484(11) Uani 1 1 d . . . C37 C 0.8362(3) 0.3026(3) 0.3402(2) 0.0386(9) Uani 1 1 d . . . C38 C 0.9289(3) 0.3092(3) 0.3140(2) 0.0426(9) Uani 1 1 d . . . H38 H 0.9564 0.2791 0.2878 0.051 Uiso 1 1 calc R . . C39 C 0.9793(3) 0.3582(3) 0.3260(3) 0.0458(10) Uani 1 1 d . . . H39 H 1.0412 0.3610 0.3083 0.055 Uiso 1 1 calc R . . C40 C 0.9413(4) 0.4045(3) 0.3642(3) 0.0513(11) Uani 1 1 d . . . C41 C 0.8468(3) 0.4009(3) 0.3893(3) 0.0452(10) Uani 1 1 d . . . H41 H 0.8193 0.4336 0.4131 0.054 Uiso 1 1 calc R . . C42 C 0.7936(3) 0.3492(3) 0.3793(2) 0.0413(9) Uani 1 1 d . . . C43 C 0.6911(4) 0.3605(3) 0.3955(2) 0.0428(9) Uani 1 1 d . . . H43 H 0.6687 0.4011 0.4124 0.051 Uiso 1 1 calc R . . C44 C 0.5159(3) 0.3398(3) 0.3983(2) 0.0428(10) Uani 1 1 d . . . H44 H 0.4836 0.3679 0.3493 0.051 Uiso 1 1 calc R . . C45 C 0.4881(4) 0.3978(3) 0.4373(3) 0.0514(11) Uani 1 1 d . . . H45A H 0.5098 0.4490 0.4110 0.062 Uiso 1 1 calc R . . H45B H 0.5169 0.3720 0.4868 0.062 Uiso 1 1 calc R . . C46 C 0.3701(4) 0.4141(3) 0.4379(3) 0.0503(11) Uani 1 1 d . . . H46A H 0.3468 0.4525 0.4597 0.060 Uiso 1 1 calc R . . H46B H 0.3427 0.4383 0.3881 0.060 Uiso 1 1 calc R . . C47 C 0.3352(4) 0.3306(3) 0.4829(3) 0.0530(12) Uani 1 1 d . . . H47A H 0.3668 0.3029 0.5314 0.064 Uiso 1 1 calc R . . H47B H 0.2652 0.3410 0.4874 0.064 Uiso 1 1 calc R . . C48 C 0.3645(4) 0.2776(3) 0.4388(3) 0.0531(12) Uani 1 1 d . . . H48A H 0.3356 0.3069 0.3894 0.064 Uiso 1 1 calc R . . H48B H 0.3423 0.2262 0.4620 0.064 Uiso 1 1 calc R . . C49 C 0.4807(3) 0.2604(3) 0.4375(3) 0.0434(9) Uani 1 1 d . . . H49 H 0.5069 0.2354 0.4883 0.052 Uiso 1 1 calc R . . C50 C 0.4807(3) 0.1516(3) 0.3962(2) 0.0411(9) Uani 1 1 d . . . H50 H 0.4162 0.1530 0.4089 0.049 Uiso 1 1 calc R . . C51 C 0.5238(3) 0.0896(3) 0.3699(3) 0.0435(9) Uani 1 1 d . . . C52 C 0.4600(3) 0.0405(3) 0.3638(3) 0.0448(10) Uani 1 1 d . . . H52 H 0.3941 0.0524 0.3719 0.054 Uiso 1 1 calc R . . C53 C 0.4964(4) -0.0234(3) 0.3461(3) 0.0506(11) Uani 1 1 d . . . C54 C 0.5971(4) -0.0446(3) 0.3352(3) 0.0486(10) Uani 1 1 d . . . H54 H 0.6212 -0.0900 0.3250 0.058 Uiso 1 1 calc R . . C55 C 0.6580(3) 0.0032(3) 0.3399(3) 0.0432(9) Uani 1 1 d . . . H55 H 0.7231 -0.0086 0.3300 0.052 Uiso 1 1 calc R . . C56 C 0.6250(3) 0.0692(3) 0.3594(2) 0.0391(9) Uani 1 1 d . . . C57 C 0.5689(4) 0.5316(3) 0.1942(3) 0.0509(11) Uani 1 1 d . . . C58 C 0.5263(4) 0.5724(3) 0.2372(2) 0.0456(10) Uani 1 1 d . . . H58 H 0.4589 0.5831 0.2398 0.055 Uiso 1 1 calc R . . C59 C 0.5831(4) 0.5971(3) 0.2756(3) 0.0523(11) Uani 1 1 d . . . H59 H 0.5539 0.6237 0.3041 0.063 Uiso 1 1 calc R . . C60 C 0.6845(5) 0.5820(4) 0.2714(3) 0.0626(13) Uani 1 1 d . . . H60 H 0.7225 0.5979 0.2978 0.075 Uiso 1 1 calc R . . C61 C 0.7292(4) 0.5430(3) 0.2278(3) 0.0543(12) Uani 1 1 d . . . H61 H 0.7964 0.5336 0.2239 0.065 Uiso 1 1 calc R . . C62 C 0.6694(4) 0.5189(3) 0.1904(3) 0.0506(11) Uani 1 1 d . . . C63 C 0.7267(3) 0.4777(3) 0.1470(2) 0.0407(10) Uani 1 1 d . . . H63 H 0.7939 0.4729 0.1487 0.049 Uiso 1 1 calc R . . C64 C 0.7530(3) 0.4143(3) 0.0604(3) 0.0480(11) Uani 1 1 d . . . H64A H 0.8195 0.3906 0.0804 0.058 Uiso 1 1 calc R . . H64B H 0.7540 0.4571 0.0116 0.058 Uiso 1 1 calc R . . C65 C 0.7031(4) 0.3472(3) 0.0580(3) 0.0496(11) Uani 1 1 d . . . H65A H 0.7295 0.3302 0.0202 0.060 Uiso 1 1 calc R . . H65B H 0.7139 0.2994 0.1046 0.060 Uiso 1 1 calc R . . C66 C 0.5451(4) 0.3707(3) 0.0009(3) 0.0477(10) Uani 1 1 d . . . H66 H 0.5784 0.3427 -0.0253 0.057 Uiso 1 1 calc R . . C67 C 0.4373(4) 0.3941(3) -0.0118(3) 0.0458(10) Uani 1 1 d . . . C68 C 0.3924(4) 0.3816(3) -0.0656(3) 0.0483(10) Uani 1 1 d . . . H68 H 0.4305 0.3541 -0.0904 0.058 Uiso 1 1 calc R . . C69 C 0.2939(4) 0.4082(3) -0.0836(3) 0.0536(12) Uani 1 1 d . . . H69 H 0.2665 0.4025 -0.1221 0.064 Uiso 1 1 calc R . . C70 C 0.2360(4) 0.4443(3) -0.0422(3) 0.0540(12) Uani 1 1 d . . . H70 H 0.1688 0.4583 -0.0512 0.065 Uiso 1 1 calc R . . C71 C 0.2759(4) 0.4599(3) 0.0117(3) 0.0545(12) Uani 1 1 d . . . H71 H 0.2373 0.4861 0.0373 0.065 Uiso 1 1 calc R . . C72 C 0.3787(3) 0.4335(3) 0.0257(2) 0.0417(9) Uani 1 1 d . . . C73 C 0.6673(4) -0.1798(3) 0.7792(2) 0.0463(10) Uani 1 1 d . . . C74 C 0.7221(4) 0.1519(3) 0.4781(2) 0.0452(10) Uani 1 1 d . . . C75 C 0.6014(3) 0.2874(3) 0.2624(2) 0.0382(9) Uani 1 1 d . . . C76 C 0.5664(4) 0.6203(3) -0.0598(3) 0.0483(11) Uani 1 1 d . . . C77 C 0.6909(4) 1.0508(3) 0.0944(3) 0.0522(11) Uani 1 1 d . . . C78 C 0.6400(4) 1.0321(3) 0.0483(3) 0.0523(11) Uani 1 1 d . . . H78 H 0.6709 0.9946 0.0301 0.063 Uiso 1 1 calc R . . C79 C 0.5422(4) 1.0695(4) 0.0291(3) 0.0567(12) Uani 1 1 d . . . H79 H 0.5093 1.0581 -0.0036 0.068 Uiso 1 1 calc R . . C80 C 0.4936(4) 1.1223(4) 0.0567(3) 0.0615(13) Uani 1 1 d . . . H80 H 0.4279 1.1455 0.0440 0.074 Uiso 1 1 calc R . . C81 C 0.5460(4) 1.1426(3) 0.1073(3) 0.0531(11) Uani 1 1 d . . . H81 H 0.5148 1.1795 0.1261 0.064 Uiso 1 1 calc R . . C82 C 0.6441(4) 1.1044(3) 0.1257(3) 0.0501(11) Uani 1 1 d . . . C83 C 0.6953(4) 1.1339(3) 0.1658(3) 0.0548(12) Uani 1 1 d . . . H83 H 0.6569 1.1703 0.1823 0.066 Uiso 1 1 calc R . . C84 C 0.8319(4) 1.1468(4) 0.2321(3) 0.0517(11) Uani 1 1 d . . . H84A H 0.8500 1.1024 0.2801 0.062 Uiso 1 1 calc R . . H84B H 0.7862 1.1916 0.2372 0.062 Uiso 1 1 calc R . . C85 C 0.9252(4) 1.1772(3) 0.1921(3) 0.0480(10) Uani 1 1 d . . . H85A H 0.9060 1.2277 0.1483 0.058 Uiso 1 1 calc R . . H85B H 0.9654 1.1874 0.2242 0.058 Uiso 1 1 calc R . . C86 C 1.0709(4) 1.0881(3) 0.1788(2) 0.0437(10) Uani 1 1 d . . . H86 H 1.1030 1.1144 0.1992 0.052 Uiso 1 1 calc R . . C87 C 1.1333(4) 1.0264(3) 0.1576(3) 0.0495(11) Uani 1 1 d . . . C88 C 1.2318(4) 1.0022(3) 0.1779(3) 0.0517(11) Uani 1 1 d . . . H88 H 1.2592 1.0273 0.2021 0.062 Uiso 1 1 calc R . . C89 C 1.2884(4) 0.9418(4) 0.1625(3) 0.0584(13) Uani 1 1 d . . . H89 H 1.3546 0.9269 0.1757 0.070 Uiso 1 1 calc R . . C90 C 1.2499(4) 0.9007(3) 0.1270(3) 0.0592(13) Uani 1 1 d . . . H90 H 1.2899 0.8608 0.1153 0.071 Uiso 1 1 calc R . . C91 C 1.1480(4) 0.9224(4) 0.1097(3) 0.0534(12) Uani 1 1 d . . . H91 H 1.1207 0.8953 0.0875 0.064 Uiso 1 1 calc R . . C92 C 1.0888(4) 0.9833(3) 0.1253(3) 0.0495(11) Uani 1 1 d . . . C93 C 0.7862(3) 0.7377(3) 0.4515(2) 0.0377(8) Uani 1 1 d . . . C94 C 0.6921(4) 0.7355(3) 0.4774(3) 0.0500(11) Uani 1 1 d . . . H94 H 0.6555 0.7796 0.4853 0.060 Uiso 1 1 calc R . . C95 C 0.6563(3) 0.6679(3) 0.4906(3) 0.0443(9) Uani 1 1 d . . . H95 H 0.5951 0.6658 0.5098 0.053 Uiso 1 1 calc R . . C96 C 0.7048(3) 0.6012(3) 0.4775(3) 0.0465(10) Uani 1 1 d . . . C97 C 0.7987(4) 0.6038(3) 0.4503(3) 0.0488(10) Uani 1 1 d . . . H97 H 0.8332 0.5605 0.4404 0.059 Uiso 1 1 calc R . . C98 C 0.8402(4) 0.6723(3) 0.4383(3) 0.0435(9) Uani 1 1 d . . . C99 C 0.9387(4) 0.6690(3) 0.4062(3) 0.0460(10) Uani 1 1 d . . . H99 H 0.9622 0.6235 0.3959 0.055 Uiso 1 1 calc R . . C100 C 1.0888(3) 0.7213(3) 0.3520(3) 0.0431(9) Uani 1 1 d . . . H100 H 1.0757 0.7645 0.3022 0.052 Uiso 1 1 calc R . . C101 C 1.1344(4) 0.6409(3) 0.3468(3) 0.0514(12) Uani 1 1 d . . . H10C H 1.0899 0.6270 0.3203 0.062 Uiso 1 1 calc R . . H10D H 1.1483 0.5967 0.3954 0.062 Uiso 1 1 calc R . . C102 C 1.2285(4) 0.6518(3) 0.3066(3) 0.0568(13) Uani 1 1 d . . . H10E H 1.2122 0.6944 0.2575 0.068 Uiso 1 1 calc R . . H10F H 1.2568 0.6009 0.3022 0.068 Uiso 1 1 calc R . . C103 C 1.3101(4) 0.6755(3) 0.3438(3) 0.0492(11) Uani 1 1 d . . . H10G H 1.3315 0.6323 0.3919 0.059 Uiso 1 1 calc R . . H10H H 1.3661 0.6836 0.3139 0.059 Uiso 1 1 calc R . . C104 C 1.2606(3) 0.7559(3) 0.3496(3) 0.0458(10) Uani 1 1 d . . . H10I H 1.2455 0.7996 0.3009 0.055 Uiso 1 1 calc R . . H10J H 1.3050 0.7713 0.3749 0.055 Uiso 1 1 calc R . . C105 C 1.1627(3) 0.7456(3) 0.3927(3) 0.0431(9) Uani 1 1 d . . . H105 H 1.1785 0.7022 0.4422 0.052 Uiso 1 1 calc R . . C106 C 1.1474(3) 0.8863(3) 0.3846(2) 0.0392(9) Uani 1 1 d . . . H106 H 1.2105 0.8842 0.3685 0.047 Uiso 1 1 calc R . . C107 C 1.0972(3) 0.9612(3) 0.3941(2) 0.0394(9) Uani 1 1 d . . . C108 C 1.1512(4) 1.0213(3) 0.3747(2) 0.0433(10) Uani 1 1 d . . . H108 H 1.2102 1.0147 0.3532 0.052 Uiso 1 1 calc R . . C109 C 1.1181(3) 1.0931(3) 0.3872(3) 0.0424(9) Uani 1 1 d . . . C110 C 1.0269(3) 1.1018(3) 0.4189(3) 0.0435(9) Uani 1 1 d . . . H110 H 1.0024 1.1482 0.4276 0.052 Uiso 1 1 calc R . . C111 C 0.9746(3) 1.0397(3) 0.4367(3) 0.0448(9) Uani 1 1 d . . . H111 H 0.9145 1.0461 0.4569 0.054 Uiso 1 1 calc R . . C112 C 1.0069(4) 0.9702(3) 0.4260(3) 0.0450(10) Uani 1 1 d . . . C113 C 1.0448(4) 0.4731(3) 0.6372(3) 0.0451(10) Uani 1 1 d . . . C114 C 1.0980(4) 0.4216(3) 0.6064(3) 0.0515(11) Uani 1 1 d . . . H114 H 1.1654 0.4158 0.6054 0.062 Uiso 1 1 calc R . . C115 C 1.0550(4) 0.3811(3) 0.5790(3) 0.0554(12) Uani 1 1 d . . . H115 H 1.0924 0.3472 0.5596 0.067 Uiso 1 1 calc R . . C116 C 0.9526(5) 0.3893(4) 0.5790(3) 0.0598(13) Uani 1 1 d . . . H116 H 0.9233 0.3611 0.5590 0.072 Uiso 1 1 calc R . . C117 C 0.8962(4) 0.4384(3) 0.6083(3) 0.0491(11) Uani 1 1 d . . . H117 H 0.8288 0.4443 0.6086 0.059 Uiso 1 1 calc R . . C118 C 0.9454(4) 0.4802(3) 0.6384(3) 0.0506(11) Uani 1 1 d . . . C119 C 0.8802(3) 0.5295(3) 0.6690(3) 0.0444(10) Uani 1 1 d . . . H119 H 0.8137 0.5335 0.6633 0.053 Uiso 1 1 calc R . . C120 C 0.8400(3) 0.6128(3) 0.7381(3) 0.0483(11) Uani 1 1 d . . . H12C H 0.8328 0.5771 0.7888 0.058 Uiso 1 1 calc R . . H12D H 0.7769 0.6316 0.7121 0.058 Uiso 1 1 calc R . . C121 C 0.8822(3) 0.6869(3) 0.7331(3) 0.0475(10) Uani 1 1 d . . . H12E H 0.8694 0.7304 0.6841 0.057 Uiso 1 1 calc R . . H12F H 0.8506 0.7082 0.7671 0.057 Uiso 1 1 calc R . . C122 C 1.0331(3) 0.6802(3) 0.7929(2) 0.0425(9) Uani 1 1 d . . . H122 H 0.9963 0.7090 0.8172 0.051 Uiso 1 1 calc R . . C123 C 1.1404(4) 0.6597(3) 0.8066(2) 0.0467(10) Uani 1 1 d . . . C124 C 1.1777(4) 0.6765(3) 0.8611(3) 0.0525(11) Uani 1 1 d . . . H124 H 1.1351 0.6967 0.8891 0.063 Uiso 1 1 calc R . . C125 C 1.2778(4) 0.6635(3) 0.8739(3) 0.0553(12) Uani 1 1 d . . . H125 H 1.3014 0.6780 0.9084 0.066 Uiso 1 1 calc R . . C126 C 1.3421(4) 0.6295(3) 0.8360(3) 0.0470(10) Uani 1 1 d . . . H126 H 1.4088 0.6206 0.8453 0.056 Uiso 1 1 calc R . . C127 C 1.3079(4) 0.6085(3) 0.7839(3) 0.0489(10) Uani 1 1 d . . . H127 H 1.3515 0.5848 0.7588 0.059 Uiso 1 1 calc R . . C128 C 1.2067(4) 0.6232(3) 0.7691(2) 0.0458(10) Uani 1 1 d . . . C129 C 0.7630(3) 0.4216(3) 0.8534(3) 0.0439(9) Uani 1 1 d . . . C130 C 0.6769(3) 0.4815(3) 0.8466(3) 0.0464(10) Uani 1 1 d . . . H130 H 0.6703 0.5108 0.8755 0.056 Uiso 1 1 calc R . . C131 C 0.6037(3) 0.4952(3) 0.7969(3) 0.0432(9) Uani 1 1 d . . . H131 H 0.5466 0.5333 0.7931 0.052 Uiso 1 1 calc R . . C132 C 0.6132(4) 0.4540(3) 0.7526(3) 0.0495(11) Uani 1 1 d . . . C133 C 0.6952(4) 0.3955(3) 0.7583(3) 0.0488(10) Uani 1 1 d . . . H133 H 0.7002 0.3675 0.7283 0.059 Uiso 1 1 calc R . . C134 C 0.7703(3) 0.3781(3) 0.8085(2) 0.0422(9) Uani 1 1 d . . . C135 C 0.8615(3) 0.3225(3) 0.8034(2) 0.0417(9) Uani 1 1 d . . . H135 H 0.8614 0.3017 0.7683 0.050 Uiso 1 1 calc R . . C136 C 1.0344(4) 0.2531(4) 0.8264(3) 0.0614(14) Uani 1 1 d . . . H136 H 1.0765 0.2921 0.8014 0.074 Uiso 1 1 calc R . . C137 C 1.0199(4) 0.2074(3) 0.7772(3) 0.0585(13) Uani 1 1 d . . . H13A H 0.9823 0.1654 0.8016 0.070 Uiso 1 1 calc R . . H13B H 0.9864 0.2460 0.7308 0.070 Uiso 1 1 calc R . . C138 C 1.1257(4) 0.1676(4) 0.7651(3) 0.0589(14) Uani 1 1 d . . . H13C H 1.1648 0.2093 0.7455 0.071 Uiso 1 1 calc R . . H13D H 1.1232 0.1434 0.7305 0.071 Uiso 1 1 calc R . . C139 C 1.1720(5) 0.0992(4) 0.8410(3) 0.0673(16) Uani 1 1 d . . . H13E H 1.2342 0.0690 0.8343 0.081 Uiso 1 1 calc R . . H13F H 1.1294 0.0607 0.8630 0.081 Uiso 1 1 calc R . . C140 C 1.1870(5) 0.1448(4) 0.8938(3) 0.0638(15) Uani 1 1 d . . . H14A H 1.2148 0.1044 0.9415 0.077 Uiso 1 1 calc R . . H14B H 1.2306 0.1826 0.8723 0.077 Uiso 1 1 calc R . . C141 C 1.0841(4) 0.1927(3) 0.9011(3) 0.0531(12) Uani 1 1 d . . . H141 H 1.0434 0.1520 0.9244 0.064 Uiso 1 1 calc R . . C142 C 1.1535(4) 0.2254(3) 0.9951(2) 0.0472(11) Uani 1 1 d . . . H142 H 1.2104 0.1890 0.9947 0.057 Uiso 1 1 calc R . . C143 C 1.1510(3) 0.2604(3) 1.0494(3) 0.0431(9) Uani 1 1 d . . . C144 C 1.2376(4) 0.2378(4) 1.0927(3) 0.0582(13) Uani 1 1 d . . . H144 H 1.2930 0.2075 1.0821 0.070 Uiso 1 1 calc R . . C145 C 1.2421(4) 0.2588(3) 1.1493(3) 0.0519(11) Uani 1 1 d . . . C146 C 1.1583(3) 0.3075(3) 1.1636(3) 0.0441(10) Uani 1 1 d . . . H146 H 1.1610 0.3235 1.2017 0.053 Uiso 1 1 calc R . . C147 C 1.0721(3) 0.3316(3) 1.1212(2) 0.0420(9) Uani 1 1 d . . . H147 H 1.0175 0.3625 1.1320 0.050 Uiso 1 1 calc R . . C148 C 1.0662(3) 0.3101(3) 1.0629(3) 0.0438(10) Uani 1 1 d . . . C149 C 0.9298(3) 0.9017(3) 0.3139(2) 0.0406(9) Uani 1 1 d . . . C150 C 0.9993(4) 0.7350(3) 0.5314(3) 0.0459(10) Uani 1 1 d . . . C151 C 1.0320(4) 0.4202(3) 0.8665(3) 0.0496(11) Uani 1 1 d . . . C152 C 0.8853(3) 0.2302(3) 0.9917(2) 0.0432(9) Uani 1 1 d . . . Cl1 Cl 1.01863(10) -0.45399(9) 1.14206(8) 0.0669(4) Uani 1 1 d . . . Cl2 Cl 0.31218(10) -0.10894(8) 0.52286(7) 0.0581(3) Uani 1 1 d . . . Cl3 Cl 1.01198(9) 0.46826(7) 0.37813(7) 0.0515(3) Uani 1 1 d . . . Cl4 Cl 0.41877(9) -0.08595(8) 0.33961(7) 0.0534(3) Uani 1 1 d . . . Cl5 Cl 0.65186(9) 0.51435(7) 0.49444(7) 0.0505(2) Uani 1 1 d . . . Cl6 Cl 1.19037(9) 1.16753(7) 0.36644(7) 0.0500(2) Uani 1 1 d . . . Cl7 Cl 0.51544(9) 0.47968(8) 0.68663(7) 0.0563(3) Uani 1 1 d . . . Cl8 Cl 1.35096(9) 0.23261(8) 1.20121(7) 0.0537(3) Uani 1 1 d . . . Mn1 Mn 0.72272(5) -0.00686(4) 0.63984(3) 0.03455(13) Uani 1 1 d . . . Mn2 Mn 0.54543(5) 0.45095(4) 0.09799(3) 0.03492(13) Uani 1 1 d . . . Mn3 Mn 0.88664(5) 1.05528(4) 0.14048(3) 0.03594(13) Uani 1 1 d . . . Mn4 Mn 1.04947(5) 0.58374(4) 0.70629(3) 0.03531(13) Uani 1 1 d . . . N1 N 0.6322(3) -0.2382(2) 0.9372(2) 0.0452(9) Uani 1 1 d . . . N2 N 0.4846(3) -0.2058(3) 0.8418(2) 0.0529(11) Uani 1 1 d . . . N3 N 0.8122(3) -0.0736(2) 0.5974(2) 0.0422(8) Uani 1 1 d . . . N4 N 0.6197(3) -0.0252(3) 0.5844(2) 0.0460(8) Uani 1 1 d . . . N5 N 0.5219(3) 0.2049(2) 0.4040(2) 0.0426(8) Uani 1 1 d . . . N6 N 0.6256(3) 0.3202(2) 0.3893(2) 0.0449(8) Uani 1 1 d . . . N7 N 0.6935(3) 0.4489(2) 0.1086(2) 0.0427(8) Uani 1 1 d . . . N8 N 0.5964(3) 0.3839(2) 0.0421(2) 0.0427(8) Uani 1 1 d . . . N9 N 0.6970(3) -0.1248(2) 0.7361(2) 0.0480(9) Uani 1 1 d . . . N10 N 0.7434(3) 0.1110(3) 0.5362(2) 0.0480(9) Uani 1 1 d . . . N11 N 0.5665(3) 0.3256(2) 0.2067(2) 0.0438(8) Uani 1 1 d . . . N12 N 0.5465(3) 0.5665(2) -0.0097(2) 0.0431(8) Uani 1 1 d . . . N13 N 0.7889(3) 1.1175(2) 0.1830(2) 0.0446(9) Uani 1 1 d . . . N14 N 0.9805(3) 1.1092(2) 0.1725(2) 0.0434(8) Uani 1 1 d . . . N15 N 0.9950(3) 0.7213(2) 0.3910(2) 0.0449(9) Uani 1 1 d . . . N16 N 1.1082(3) 0.8245(2) 0.3974(2) 0.0435(8) Uani 1 1 d . . . N17 N 0.9088(3) 0.5698(3) 0.7050(2) 0.0479(9) Uani 1 1 d . . . N18 N 0.9872(3) 0.6616(2) 0.7506(2) 0.0422(8) Uani 1 1 d . . . N19 N 0.9409(3) 0.3006(2) 0.8436(2) 0.0431(8) Uani 1 1 d . . . N20 N 1.0846(3) 0.2402(3) 0.9480(2) 0.0495(9) Uani 1 1 d . . . N21 N 0.9131(3) 0.9474(2) 0.2544(2) 0.0500(9) Uani 1 1 d . . . N22 N 1.0189(3) 0.6909(3) 0.5902(2) 0.0500(9) Uani 1 1 d . . . N23 N 1.0588(3) 0.4762(2) 0.8231(2) 0.0446(9) Uani 1 1 d . . . N24 N 0.8565(3) 0.1710(3) 1.0305(2) 0.0471(9) Uani 1 1 d . . . O1 O 0.7582(2) -0.3465(2) 0.87979(19) 0.0471(7) Uani 1 1 d . . . O2 O 0.5871(2) -0.3120(2) 0.77962(17) 0.0434(7) Uani 1 1 d . . . O3 O 0.8299(3) -0.0013(2) 0.69157(18) 0.0488(8) Uani 1 1 d . . . O4 O 0.6204(2) 0.05621(19) 0.67349(19) 0.0451(7) Uani 1 1 d . . . O5 O 0.7884(2) 0.2505(2) 0.32744(17) 0.0432(7) Uani 1 1 d . . . O6 O 0.6935(2) 0.11068(18) 0.36299(18) 0.0431(7) Uani 1 1 d . . . O7 O 0.5111(3) 0.5121(2) 0.15692(18) 0.0469(7) Uani 1 1 d . . . O8 O 0.4154(2) 0.4485(2) 0.08304(18) 0.0462(7) Uani 1 1 d . . . O9 O 0.7883(3) 1.0144(2) 0.11163(18) 0.0462(7) Uani 1 1 d . . . O10 O 0.9942(3) 1.0020(2) 0.10441(19) 0.0489(8) Uani 1 1 d . . . O11 O 0.8201(2) 0.8066(2) 0.43700(19) 0.0460(7) Uani 1 1 d . . . O12 O 0.9505(3) 0.91132(19) 0.45138(18) 0.0450(7) Uani 1 1 d . . . O13 O 1.0983(3) 0.5063(2) 0.6631(2) 0.0489(8) Uani 1 1 d . . . O14 O 1.1771(2) 0.6018(2) 0.71823(19) 0.0462(7) Uani 1 1 d . . . O15 O 0.8315(2) 0.41203(18) 0.90203(17) 0.0429(7) Uani 1 1 d . . . O16 O 0.9813(2) 0.3335(2) 1.02459(18) 0.0469(7) Uani 1 1 d . . . Ru1 Ru 0.61782(2) -0.279501(18) 0.859421(17) 0.03429(7) Uani 1 1 d . . . Ru2 Ru 0.66184(2) 0.219664(17) 0.369797(16) 0.03291(7) Uani 1 1 d . . . Ru3 Ru 0.96421(2) 0.817969(18) 0.420610(17) 0.03306(7) Uani 1 1 d . . . Ru4 Ru 0.95772(2) 0.324623(18) 0.929771(17) 0.03457(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.048(2) 0.041(2) 0.031(2) 0.0069(17) -0.0022(18) -0.0101(19) C2 0.042(3) 0.061(3) 0.046(3) 0.006(2) -0.001(2) -0.014(2) C3 0.043(3) 0.064(3) 0.068(4) 0.006(3) -0.015(2) -0.025(2) C4 0.068(4) 0.054(3) 0.050(3) 0.008(2) -0.027(3) -0.013(3) C5 0.062(3) 0.057(3) 0.045(3) 0.001(2) -0.011(2) -0.023(3) C6 0.048(3) 0.055(3) 0.029(2) 0.0079(19) -0.0098(18) -0.011(2) C7 0.056(3) 0.050(3) 0.052(3) -0.018(2) -0.005(2) -0.019(2) C8 0.052(3) 0.046(3) 0.059(3) -0.021(2) 0.020(2) -0.011(2) C9 0.038(2) 0.053(3) 0.063(3) -0.027(2) 0.011(2) -0.008(2) C10 0.070(3) 0.048(3) 0.040(2) -0.017(2) 0.015(2) 0.001(2) C11 0.041(2) 0.062(3) 0.052(3) -0.023(2) 0.018(2) 0.010(2) C12 0.066(3) 0.054(3) 0.051(3) -0.018(2) -0.010(2) 0.022(3) C13 0.047(2) 0.042(2) 0.048(3) -0.019(2) 0.008(2) 0.008(2) C14 0.064(3) 0.028(2) 0.036(2) 0.0019(17) 0.002(2) 0.0112(19) C15 0.045(2) 0.045(2) 0.039(2) -0.0064(19) 0.0073(19) 0.005(2) C16 0.053(3) 0.036(2) 0.032(2) 0.0091(17) 0.0137(19) 0.0089(19) C17 0.041(2) 0.041(2) 0.056(3) -0.010(2) -0.014(2) -0.0021(19) C18 0.059(3) 0.049(3) 0.039(2) -0.008(2) -0.004(2) 0.004(2) C19 0.037(2) 0.038(2) 0.048(2) -0.0110(18) -0.0061(18) -0.0068(17) C20 0.041(2) 0.038(2) 0.036(2) -0.0029(17) 0.0026(17) -0.0021(18) C21 0.051(3) 0.052(3) 0.037(2) -0.006(2) -0.008(2) -0.010(2) C22 0.049(3) 0.056(3) 0.053(3) -0.014(2) -0.009(2) -0.020(2) C23 0.062(3) 0.055(3) 0.045(3) -0.003(2) -0.017(2) -0.009(2) C24 0.057(3) 0.065(3) 0.055(3) -0.008(3) -0.010(2) -0.017(3) C25 0.041(2) 0.068(3) 0.058(3) -0.021(3) 0.011(2) -0.022(2) C26 0.047(2) 0.051(3) 0.031(2) 0.0029(18) -0.0018(18) -0.009(2) C27 0.039(2) 0.042(2) 0.048(2) -0.010(2) 0.0116(19) -0.0031(18) C28 0.056(3) 0.048(3) 0.058(3) -0.032(2) 0.011(2) -0.011(2) C29 0.047(3) 0.050(3) 0.063(3) -0.026(2) 0.006(2) -0.015(2) C30 0.042(2) 0.036(2) 0.054(3) -0.015(2) 0.003(2) -0.0064(18) C31 0.039(2) 0.048(2) 0.049(3) -0.011(2) 0.0223(19) -0.015(2) C32 0.046(3) 0.057(3) 0.054(3) -0.014(2) 0.014(2) -0.008(2) C33 0.046(3) 0.056(3) 0.064(3) -0.016(3) 0.008(2) 0.004(2) C34 0.057(3) 0.056(3) 0.060(3) -0.020(3) 0.006(3) 0.025(3) C35 0.055(3) 0.051(3) 0.058(3) -0.018(2) 0.011(2) -0.004(2) C36 0.046(2) 0.038(2) 0.054(3) -0.014(2) 0.024(2) -0.0072(19) C37 0.0290(19) 0.041(2) 0.042(2) -0.0142(18) 0.0047(16) -0.0070(16) C38 0.040(2) 0.050(2) 0.036(2) -0.0144(18) 0.0134(17) -0.0159(19) C39 0.032(2) 0.056(3) 0.049(2) -0.021(2) 0.0104(18) -0.0123(19) C40 0.060(3) 0.037(2) 0.049(3) -0.011(2) 0.013(2) -0.010(2) C41 0.044(2) 0.040(2) 0.042(2) -0.0083(18) 0.0015(18) -0.0063(18) C42 0.045(2) 0.0331(19) 0.037(2) -0.0094(17) 0.0004(17) 0.0002(17) C43 0.048(2) 0.041(2) 0.038(2) -0.0153(18) 0.0153(18) -0.0132(18) C44 0.044(2) 0.037(2) 0.036(2) -0.0061(17) 0.0134(17) -0.0043(18) C45 0.044(3) 0.041(2) 0.057(3) -0.013(2) 0.002(2) 0.0014(19) C46 0.053(3) 0.043(2) 0.046(2) -0.019(2) 0.002(2) 0.010(2) C47 0.036(2) 0.053(3) 0.072(3) -0.031(3) 0.012(2) -0.004(2) C48 0.045(3) 0.052(3) 0.068(3) -0.028(3) 0.015(2) -0.017(2) C49 0.039(2) 0.044(2) 0.045(2) -0.0165(19) 0.0129(18) -0.0083(18) C50 0.035(2) 0.047(2) 0.037(2) -0.0132(18) 0.0122(16) -0.0109(17) C51 0.039(2) 0.035(2) 0.047(2) -0.0094(18) 0.0018(18) -0.0027(17) C52 0.041(2) 0.045(2) 0.046(2) -0.0171(19) 0.0167(19) -0.0113(18) C53 0.043(2) 0.043(2) 0.060(3) -0.018(2) 0.007(2) -0.0035(19) C54 0.044(2) 0.051(3) 0.052(3) -0.023(2) 0.013(2) -0.012(2) C55 0.037(2) 0.039(2) 0.049(2) -0.0140(19) 0.0062(18) -0.0081(17) C56 0.043(2) 0.035(2) 0.0326(19) -0.0058(16) 0.0077(16) -0.0107(17) C57 0.049(3) 0.054(3) 0.048(3) -0.020(2) 0.004(2) -0.008(2) C58 0.051(3) 0.039(2) 0.039(2) -0.0102(18) 0.0033(19) -0.0067(19) C59 0.065(3) 0.043(2) 0.041(2) -0.0095(19) 0.003(2) -0.011(2) C60 0.065(3) 0.060(3) 0.065(3) -0.028(3) -0.003(3) -0.011(3) C61 0.060(3) 0.060(3) 0.038(2) -0.014(2) -0.001(2) -0.018(2) C62 0.044(3) 0.050(3) 0.049(3) -0.015(2) -0.006(2) -0.002(2) C63 0.038(2) 0.034(2) 0.036(2) 0.0005(17) -0.0083(17) -0.0063(17) C64 0.032(2) 0.054(3) 0.047(2) -0.010(2) 0.0096(18) -0.0096(19) C65 0.041(2) 0.058(3) 0.052(3) -0.028(2) 0.007(2) -0.006(2) C66 0.051(3) 0.037(2) 0.050(3) -0.0159(19) -0.002(2) -0.0012(19) C67 0.051(3) 0.038(2) 0.047(2) -0.0153(19) -0.004(2) -0.0095(19) C68 0.047(3) 0.037(2) 0.053(3) -0.0121(19) -0.009(2) -0.0042(19) C69 0.046(3) 0.047(2) 0.066(3) -0.014(2) 0.000(2) -0.024(2) C70 0.049(3) 0.062(3) 0.046(3) -0.018(2) -0.005(2) -0.010(2) C71 0.043(3) 0.054(3) 0.068(3) -0.025(2) -0.008(2) -0.014(2) C72 0.036(2) 0.037(2) 0.039(2) -0.0017(17) 0.0023(17) -0.0107(17) C73 0.057(3) 0.035(2) 0.032(2) -0.0024(17) 0.0124(19) -0.0054(19) C74 0.051(3) 0.045(2) 0.035(2) -0.0107(19) 0.0098(19) -0.016(2) C75 0.044(2) 0.036(2) 0.030(2) -0.0095(17) 0.0086(17) -0.0095(17) C76 0.055(3) 0.041(2) 0.038(2) -0.0077(19) 0.013(2) -0.008(2) C77 0.051(3) 0.062(3) 0.048(3) -0.023(2) 0.008(2) -0.023(2) C78 0.048(3) 0.050(3) 0.061(3) -0.019(2) 0.008(2) -0.023(2) C79 0.053(3) 0.067(3) 0.053(3) -0.024(3) -0.004(2) -0.018(2) C80 0.049(3) 0.066(3) 0.064(3) -0.021(3) 0.002(2) -0.012(2) C81 0.048(3) 0.058(3) 0.048(3) -0.015(2) 0.013(2) -0.017(2) C82 0.052(3) 0.043(2) 0.047(2) -0.012(2) 0.009(2) -0.007(2) C83 0.049(3) 0.057(3) 0.057(3) -0.020(2) 0.018(2) -0.019(2) C84 0.045(3) 0.058(3) 0.055(3) -0.029(2) 0.014(2) -0.007(2) C85 0.054(3) 0.044(2) 0.047(2) -0.018(2) -0.005(2) -0.011(2) C86 0.049(3) 0.034(2) 0.031(2) 0.0021(16) -0.0027(18) -0.0055(18) C87 0.047(3) 0.044(2) 0.050(3) -0.012(2) 0.016(2) -0.013(2) C88 0.049(3) 0.057(3) 0.039(2) -0.011(2) 0.007(2) -0.011(2) C89 0.051(3) 0.067(3) 0.047(3) -0.017(2) 0.009(2) -0.004(2) C90 0.058(3) 0.042(3) 0.059(3) -0.010(2) -0.002(2) 0.006(2) C91 0.049(3) 0.069(3) 0.042(2) -0.027(2) 0.015(2) -0.004(2) C92 0.046(3) 0.043(2) 0.053(3) -0.017(2) 0.008(2) -0.003(2) C93 0.038(2) 0.041(2) 0.0280(18) -0.0075(16) 0.0060(15) -0.0126(17) C94 0.044(2) 0.038(2) 0.064(3) -0.020(2) 0.017(2) -0.0065(19) C95 0.036(2) 0.049(2) 0.051(2) -0.023(2) 0.0138(18) -0.0127(18) C96 0.039(2) 0.044(2) 0.052(3) -0.016(2) 0.0155(19) -0.0111(18) C97 0.046(2) 0.044(2) 0.047(2) -0.010(2) 0.015(2) -0.013(2) C98 0.045(2) 0.043(2) 0.041(2) -0.0173(19) 0.0106(18) -0.0094(18) C99 0.045(2) 0.041(2) 0.051(3) -0.015(2) 0.012(2) -0.0165(19) C100 0.048(2) 0.039(2) 0.039(2) -0.0131(18) 0.0077(18) -0.0077(19) C101 0.064(3) 0.040(2) 0.043(2) -0.0121(19) 0.023(2) -0.010(2) C102 0.065(3) 0.052(3) 0.052(3) -0.018(2) 0.028(2) -0.022(2) C103 0.055(3) 0.042(2) 0.042(2) -0.0112(19) 0.016(2) -0.008(2) C104 0.041(2) 0.038(2) 0.052(3) -0.0164(19) 0.0067(19) -0.0001(18) C105 0.041(2) 0.033(2) 0.045(2) -0.0068(18) 0.0075(18) -0.0071(17) C106 0.044(2) 0.037(2) 0.035(2) -0.0106(16) 0.0086(17) -0.0163(17) C107 0.035(2) 0.043(2) 0.040(2) -0.0150(18) -0.0038(16) -0.0110(17) C108 0.050(2) 0.0311(19) 0.040(2) -0.0075(17) 0.0191(18) -0.0085(17) C109 0.034(2) 0.037(2) 0.049(2) -0.0121(18) 0.0103(18) -0.0053(16) C110 0.041(2) 0.039(2) 0.045(2) -0.0131(18) 0.0116(18) -0.0105(18) C111 0.041(2) 0.044(2) 0.046(2) -0.0131(19) 0.0072(18) -0.0141(18) C112 0.050(3) 0.043(2) 0.044(2) -0.0167(19) 0.0122(19) -0.0175(19) C113 0.044(2) 0.042(2) 0.042(2) -0.0097(19) -0.0044(19) -0.0090(19) C114 0.062(3) 0.043(2) 0.047(3) -0.014(2) 0.011(2) -0.018(2) C115 0.060(3) 0.054(3) 0.052(3) -0.022(2) -0.007(2) -0.010(2) C116 0.066(3) 0.060(3) 0.056(3) -0.023(3) 0.008(3) -0.021(3) C117 0.052(3) 0.047(2) 0.040(2) -0.0066(19) -0.0086(19) -0.014(2) C118 0.049(3) 0.048(2) 0.050(3) -0.015(2) -0.014(2) -0.008(2) C119 0.038(2) 0.040(2) 0.040(2) 0.0006(18) -0.0037(18) -0.0123(18) C120 0.034(2) 0.041(2) 0.062(3) -0.015(2) 0.007(2) -0.0040(18) C121 0.037(2) 0.047(2) 0.057(3) -0.018(2) 0.016(2) -0.0135(19) C122 0.047(2) 0.036(2) 0.038(2) -0.0099(17) 0.0130(18) -0.0104(18) C123 0.045(2) 0.059(3) 0.034(2) -0.0110(19) 0.0050(18) -0.023(2) C124 0.060(3) 0.041(2) 0.054(3) -0.018(2) -0.011(2) -0.009(2) C125 0.060(3) 0.051(3) 0.051(3) -0.017(2) -0.016(2) -0.008(2) C126 0.049(3) 0.043(2) 0.041(2) -0.0058(19) -0.0018(19) -0.0182(19) C127 0.050(3) 0.051(3) 0.042(2) -0.011(2) 0.013(2) -0.023(2) C128 0.049(3) 0.049(2) 0.0271(19) -0.0022(17) 0.0041(17) -0.013(2) C129 0.038(2) 0.046(2) 0.047(2) -0.018(2) 0.0074(18) -0.0126(18) C130 0.035(2) 0.048(2) 0.052(3) -0.015(2) 0.0101(19) -0.0174(19) C131 0.038(2) 0.0317(19) 0.051(2) -0.0055(18) -0.0016(18) -0.0134(16) C132 0.051(3) 0.038(2) 0.049(3) -0.0069(19) -0.016(2) -0.0084(19) C133 0.045(2) 0.049(2) 0.054(3) -0.023(2) -0.009(2) -0.006(2) C134 0.044(2) 0.039(2) 0.036(2) -0.0075(17) 0.0025(18) -0.0125(18) C135 0.039(2) 0.053(2) 0.0281(19) -0.0102(18) 0.0072(16) -0.0153(19) C136 0.051(3) 0.071(3) 0.044(3) -0.019(2) 0.008(2) 0.014(3) C137 0.055(3) 0.056(3) 0.049(3) -0.019(2) 0.011(2) 0.011(2) C138 0.059(3) 0.058(3) 0.043(3) -0.017(2) 0.002(2) 0.017(2) C139 0.062(3) 0.072(4) 0.053(3) -0.025(3) -0.010(3) 0.018(3) C140 0.065(3) 0.055(3) 0.051(3) -0.016(2) 0.005(2) 0.019(3) C141 0.053(3) 0.042(2) 0.050(3) -0.011(2) 0.008(2) 0.001(2) C142 0.046(2) 0.044(2) 0.031(2) -0.0038(18) 0.0008(18) 0.0081(19) C143 0.037(2) 0.036(2) 0.043(2) -0.0059(18) -0.0003(18) -0.0005(17) C144 0.045(3) 0.059(3) 0.057(3) -0.016(2) -0.012(2) 0.003(2) C145 0.041(2) 0.051(3) 0.054(3) -0.010(2) -0.006(2) -0.013(2) C146 0.047(2) 0.0284(18) 0.044(2) -0.0011(17) -0.0094(19) -0.0090(17) C147 0.039(2) 0.042(2) 0.037(2) -0.0074(18) -0.0029(17) -0.0098(17) C148 0.038(2) 0.041(2) 0.045(2) -0.0100(19) 0.0013(18) -0.0075(18) C149 0.037(2) 0.034(2) 0.041(2) -0.0091(18) 0.0134(17) -0.0019(16) C150 0.045(2) 0.040(2) 0.042(2) -0.007(2) 0.0139(19) -0.0125(19) C151 0.049(3) 0.043(2) 0.049(3) -0.007(2) -0.002(2) -0.018(2) C152 0.044(2) 0.032(2) 0.037(2) 0.0014(17) 0.0041(18) -0.0089(17) Cl1 0.0546(7) 0.0644(8) 0.0518(7) 0.0102(6) -0.0174(6) -0.0196(6) Cl2 0.0498(6) 0.0559(7) 0.0503(6) -0.0138(5) -0.0150(5) 0.0132(5) Cl3 0.0503(6) 0.0460(6) 0.0573(6) -0.0195(5) 0.0147(5) -0.0145(5) Cl4 0.0466(6) 0.0540(6) 0.0593(7) -0.0210(5) 0.0109(5) -0.0167(5) Cl5 0.0508(6) 0.0472(6) 0.0539(6) -0.0199(5) 0.0147(5) -0.0155(5) Cl6 0.0474(6) 0.0449(6) 0.0556(6) -0.0179(5) 0.0116(5) -0.0130(5) Cl7 0.0480(6) 0.0555(7) 0.0539(6) -0.0193(5) -0.0127(5) 0.0095(5) Cl8 0.0437(6) 0.0592(7) 0.0530(6) -0.0159(5) -0.0075(5) -0.0134(5) Mn1 0.0367(3) 0.0324(3) 0.0319(3) -0.0103(2) 0.0105(2) -0.0099(2) Mn2 0.0318(3) 0.0347(3) 0.0346(3) -0.0102(2) 0.0084(2) -0.0095(2) Mn3 0.0404(3) 0.0341(3) 0.0327(3) -0.0122(3) 0.0115(3) -0.0117(2) Mn4 0.0353(3) 0.0330(3) 0.0332(3) -0.0088(2) 0.0085(2) -0.0095(2) N1 0.051(2) 0.045(2) 0.0318(18) -0.0111(16) 0.0042(16) -0.0046(17) N2 0.047(2) 0.059(2) 0.0298(18) -0.0073(17) 0.0074(16) 0.0111(19) N3 0.0372(19) 0.0427(19) 0.0388(19) -0.0114(16) 0.0066(15) -0.0043(15) N4 0.039(2) 0.050(2) 0.047(2) -0.0163(17) 0.0017(16) -0.0123(17) N5 0.043(2) 0.0436(19) 0.0338(17) -0.0081(15) 0.0082(15) -0.0128(16) N6 0.048(2) 0.0391(19) 0.047(2) -0.0166(17) 0.0138(17) -0.0114(16) N7 0.0364(18) 0.0425(19) 0.0401(19) -0.0085(16) -0.0038(15) -0.0069(15) N8 0.0392(19) 0.0398(19) 0.043(2) -0.0132(16) 0.0053(15) -0.0055(15) N9 0.061(2) 0.043(2) 0.0370(19) -0.0097(16) 0.0103(17) -0.0206(18) N10 0.050(2) 0.045(2) 0.039(2) -0.0055(17) 0.0000(16) -0.0139(17) N11 0.046(2) 0.0375(18) 0.042(2) -0.0068(16) -0.0058(16) -0.0156(16) N12 0.042(2) 0.0382(18) 0.0370(19) -0.0041(15) -0.0037(15) -0.0069(15) N13 0.048(2) 0.045(2) 0.0400(19) -0.0145(16) 0.0210(16) -0.0168(17) N14 0.0390(19) 0.0420(19) 0.0428(19) -0.0105(16) 0.0114(15) -0.0121(16) N15 0.050(2) 0.0281(17) 0.051(2) -0.0109(16) 0.0068(17) -0.0073(15) N16 0.039(2) 0.045(2) 0.047(2) -0.0169(17) 0.0144(16) -0.0153(16) N17 0.040(2) 0.047(2) 0.052(2) -0.0153(18) -0.0082(17) -0.0085(16) N18 0.0343(18) 0.048(2) 0.0385(18) -0.0129(16) 0.0120(14) -0.0090(15) N19 0.0377(19) 0.045(2) 0.0407(19) -0.0121(16) 0.0049(15) -0.0080(16) N20 0.043(2) 0.045(2) 0.048(2) -0.0150(18) 0.0058(17) 0.0062(17) N21 0.052(2) 0.0380(19) 0.043(2) -0.0009(17) 0.0078(18) -0.0088(17) N22 0.059(3) 0.051(2) 0.034(2) -0.0139(18) 0.0072(17) -0.0089(19) N23 0.049(2) 0.046(2) 0.0317(17) -0.0064(16) -0.0076(15) -0.0144(17) N24 0.051(2) 0.049(2) 0.040(2) -0.0153(17) 0.0182(17) -0.0171(18) O1 0.0429(17) 0.0398(16) 0.0556(19) -0.0151(15) -0.0067(14) -0.0104(13) O2 0.0376(15) 0.0474(17) 0.0377(15) -0.0121(13) -0.0057(12) -0.0034(13) O3 0.058(2) 0.0427(17) 0.0419(16) -0.0092(14) -0.0058(14) -0.0191(15) O4 0.0447(17) 0.0351(15) 0.0513(18) -0.0144(14) 0.0140(14) -0.0093(13) O5 0.0457(17) 0.0443(16) 0.0380(15) -0.0125(13) 0.0161(13) -0.0185(13) O6 0.0476(17) 0.0362(15) 0.0457(17) -0.0166(13) 0.0094(13) -0.0109(13) O7 0.0488(19) 0.0453(17) 0.0433(17) -0.0159(14) 0.0059(14) -0.0089(14) O8 0.0417(16) 0.0517(18) 0.0436(17) -0.0167(14) 0.0071(13) -0.0136(14) O9 0.0494(18) 0.0425(16) 0.0461(17) -0.0150(14) 0.0066(14) -0.0165(14) O10 0.0498(19) 0.0442(17) 0.0485(18) -0.0165(15) 0.0146(15) -0.0085(14) O11 0.0365(15) 0.0462(17) 0.0522(18) -0.0151(15) 0.0136(13) -0.0153(13) O12 0.0543(19) 0.0332(15) 0.0446(17) -0.0122(13) 0.0113(14) -0.0132(13) O13 0.0502(19) 0.0476(18) 0.0526(19) -0.0227(16) 0.0175(15) -0.0162(15) O14 0.0387(16) 0.0467(17) 0.0498(18) -0.0179(14) 0.0085(13) -0.0073(13) O15 0.0520(18) 0.0291(14) 0.0379(15) -0.0049(12) -0.0072(13) -0.0058(12) O16 0.0443(17) 0.0492(18) 0.0420(17) -0.0157(14) -0.0029(13) -0.0044(14) Ru1 0.03633(16) 0.03059(15) 0.03221(15) -0.00906(12) 0.00890(12) -0.00895(12) Ru2 0.03405(15) 0.03108(15) 0.03147(15) -0.01027(12) 0.00928(12) -0.00953(12) Ru3 0.03450(15) 0.03064(14) 0.03284(15) -0.01120(12) 0.01036(12) -0.01010(12) Ru4 0.03444(15) 0.03135(15) 0.03284(15) -0.00821(12) 0.00876(12) -0.00844(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.366(6) . ? C1 C6 1.391(8) . ? C1 C2 1.396(8) . ? C2 C3 1.393(8) . ? C2 H2 0.9300 . ? C3 C4 1.354(10) . ? C3 H3 0.9300 . ? C4 C5 1.393(9) . ? C4 Cl1 1.769(5) . ? C5 C6 1.397(7) . ? C5 H5 0.9300 . ? C6 C7 1.486(8) . ? C7 N1 1.259(6) . ? C7 H7 0.9300 . ? C8 N1 1.461(6) . ? C8 C13 1.528(8) . ? C8 C9 1.612(7) . ? C8 H8 0.9800 . ? C9 C10 1.548(7) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.486(9) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.523(7) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.615(6) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 N2 1.560(6) . ? C13 H13 0.9800 . ? C14 N2 1.288(7) . ? C14 C15 1.429(7) . ? C14 H14 0.9300 . ? C15 C16 1.366(7) . ? C15 C20 1.450(6) . ? C16 C17 1.397(8) . ? C16 H16 0.9300 . ? C17 C18 1.395(7) . ? C17 Cl2 1.765(5) . ? C18 C19 1.397(6) . ? C18 H18 0.9300 . ? C19 C20 1.366(7) . ? C19 H19 0.9300 . ? C20 O2 1.362(5) . ? C21 O3 1.354(6) . ? C21 C26 1.366(8) . ? C21 C22 1.379(7) . ? C22 C23 1.382(8) . ? C22 H22 0.9300 . ? C23 C24 1.387(9) . ? C23 H23 0.9300 . ? C24 C25 1.449(8) . ? C24 H24 0.9300 . ? C25 C26 1.368(7) . ? C25 H25 0.9300 . ? C26 C27 1.500(7) . ? C27 N3 1.306(6) . ? C27 H27 0.9300 . ? C28 N3 1.482(6) . ? C28 C29 1.547(7) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 N4 1.472(6) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 N4 1.284(6) . ? C30 C31 1.412(7) . ? C30 H30 0.9300 . ? C31 C32 1.383(7) . ? C31 C36 1.396(8) . ? C32 C33 1.430(8) . ? C32 H32 0.9300 . ? C33 C34 1.411(9) . ? C33 H33 0.9300 . ? C34 C35 1.410(8) . ? C34 H34 0.9300 . ? C35 C36 1.396(7) . ? C35 H35 0.9300 . ? C36 O4 1.321(6) . ? C37 O5 1.377(5) . ? C37 C38 1.394(6) . ? C37 C42 1.418(6) . ? C38 C39 1.344(7) . ? C38 H38 0.9300 . ? C39 C40 1.381(7) . ? C39 H39 0.9300 . ? C40 C41 1.406(7) . ? C40 Cl3 1.783(5) . ? C41 C42 1.393(7) . ? C41 H41 0.9300 . ? C42 C43 1.456(6) . ? C43 N6 1.328(6) . ? C43 H43 0.9300 . ? C44 C49 1.511(6) . ? C44 N6 1.530(6) . ? C44 C45 1.543(7) . ? C44 H44 0.9800 . ? C45 C46 1.623(7) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 C47 1.581(7) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 C48 1.552(7) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 C49 1.599(7) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 N5 1.452(6) . ? C49 H49 0.9800 . ? C50 N5 1.290(6) . ? C50 C51 1.455(6) . ? C50 H50 0.9300 . ? C51 C56 1.424(6) . ? C51 C52 1.430(7) . ? C52 C53 1.354(7) . ? C52 H52 0.9300 . ? C53 C54 1.421(7) . ? C53 Cl4 1.774(5) . ? C54 C55 1.370(7) . ? C54 H54 0.9300 . ? C55 C56 1.403(6) . ? C55 H55 0.9300 . ? C56 O6 1.360(5) . ? C57 O7 1.316(6) . ? C57 C62 1.386(7) . ? C57 C58 1.404(7) . ? C58 C59 1.385(7) . ? C58 H58 0.9300 . ? C59 C60 1.400(8) . ? C59 H59 0.9300 . ? C60 C61 1.399(8) . ? C60 H60 0.9300 . ? C61 C62 1.392(7) . ? C61 H61 0.9300 . ? C62 C63 1.490(7) . ? C63 N7 1.245(6) . ? C63 H63 0.9300 . ? C64 N7 1.507(6) . ? C64 C65 1.545(7) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C65 N8 1.498(6) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C66 N8 1.242(6) . ? C66 C67 1.489(7) . ? C66 H66 0.9300 . ? C67 C72 1.389(7) . ? C67 C68 1.390(7) . ? C68 C69 1.378(7) . ? C68 H68 0.9300 . ? C69 C70 1.403(8) . ? C69 H69 0.9300 . ? C70 C71 1.392(7) . ? C70 H70 0.9300 . ? C71 C72 1.425(7) . ? C71 H71 0.9300 . ? C72 O8 1.425(6) . ? C73 N9 1.163(6) . ? C73 Ru1 2.096(4) . ? C74 N10 1.106(6) . ? C74 Ru2 2.116(5) . ? C75 N11 1.113(6) . ? C75 Ru2 2.101(4) . ? C76 N12 1.152(6) . ? C76 Ru1 2.119(5) 1_564 ? C77 C78 1.377(7) . ? C77 O9 1.381(6) . ? C77 C82 1.415(7) . ? C78 C79 1.393(8) . ? C78 H78 0.9300 . ? C79 C80 1.359(8) . ? C79 H79 0.9300 . ? C80 C81 1.482(8) . ? C80 H80 0.9300 . ? C81 C82 1.398(7) . ? C81 H81 0.9300 . ? C82 C83 1.420(8) . ? C83 N13 1.313(7) . ? C83 H83 0.9300 . ? C84 N13 1.496(7) . ? C84 C85 1.586(7) . ? C84 H84A 0.9700 . ? C84 H84B 0.9700 . ? C85 N14 1.511(6) . ? C85 H85A 0.9700 . ? C85 H85B 0.9700 . ? C86 N14 1.244(6) . ? C86 C87 1.477(7) . ? C86 H86 0.9300 . ? C87 C88 1.385(7) . ? C87 C92 1.444(8) . ? C88 C89 1.360(8) . ? C88 H88 0.9300 . ? C89 C90 1.415(9) . ? C89 H89 0.9300 . ? C90 C91 1.419(8) . ? C90 H90 0.9300 . ? C91 C92 1.383(7) . ? C91 H91 0.9300 . ? C92 O10 1.341(6) . ? C93 O11 1.349(5) . ? C93 C98 1.395(6) . ? C93 C94 1.403(6) . ? C94 C95 1.347(7) . ? C94 H94 0.9300 . ? C95 C96 1.388(6) . ? C95 H95 0.9300 . ? C96 C97 1.409(6) . ? C96 Cl5 1.787(5) . ? C97 C98 1.411(7) . ? C97 H97 0.9300 . ? C98 C99 1.505(6) . ? C99 N15 1.295(6) . ? C99 H99 0.9300 . ? C100 N15 1.507(6) . ? C100 C101 1.520(6) . ? C100 C105 1.580(7) . ? C100 H100 0.9800 . ? C101 C102 1.526(7) . ? C101 H10C 0.9700 . ? C101 H10D 0.9700 . ? C102 C103 1.611(8) . ? C102 H10E 0.9700 . ? C102 H10F 0.9700 . ? C103 C104 1.537(6) . ? C103 H10G 0.9700 . ? C103 H10H 0.9700 . ? C104 C105 1.598(6) . ? C104 H10I 0.9700 . ? C104 H10J 0.9700 . ? C105 N16 1.524(6) . ? C105 H105 0.9800 . ? C106 N16 1.280(6) . ? C106 C107 1.488(6) . ? C106 H106 0.9300 . ? C107 C108 1.375(6) . ? C107 C112 1.409(7) . ? C108 C109 1.416(6) . ? C108 H108 0.9300 . ? C109 C110 1.417(6) . ? C109 Cl6 1.763(5) . ? C110 C111 1.388(6) . ? C110 H110 0.9300 . ? C111 C112 1.357(7) . ? C111 H111 0.9300 . ? C112 O12 1.380(6) . ? C113 O13 1.295(6) . ? C113 C118 1.375(7) . ? C113 C114 1.409(7) . ? C114 C115 1.326(7) . ? C114 H114 0.9300 . ? C115 C116 1.415(8) . ? C115 H115 0.9300 . ? C116 C117 1.376(8) . ? C116 H116 0.9300 . ? C117 C118 1.432(7) . ? C117 H117 0.9300 . ? C118 C119 1.450(8) . ? C119 N17 1.346(6) . ? C119 H119 0.9300 . ? C120 N17 1.437(6) . ? C120 C121 1.547(7) . ? C120 H12C 0.9700 . ? C120 H12D 0.9700 . ? C121 N18 1.462(6) . ? C121 H12E 0.9700 . ? C121 H12F 0.9700 . ? C122 N18 1.276(6) . ? C122 C123 1.484(7) . ? C122 H122 0.9300 . ? C123 C124 1.400(7) . ? C123 C128 1.409(7) . ? C124 C125 1.393(8) . ? C124 H124 0.9300 . ? C125 C126 1.375(8) . ? C125 H125 0.9300 . ? C126 C127 1.387(7) . ? C126 H126 0.9300 . ? C127 C128 1.412(7) . ? C127 H127 0.9300 . ? C128 O14 1.344(6) . ? C129 O15 1.332(6) . ? C129 C134 1.419(7) . ? C129 C130 1.422(7) . ? C130 C131 1.374(7) . ? C130 H130 0.9300 . ? C131 C132 1.371(7) . ? C131 H131 0.9300 . ? C132 C133 1.372(7) . ? C132 Cl7 1.796(5) . ? C133 C134 1.384(6) . ? C133 H133 0.9300 . ? C134 C135 1.491(7) . ? C135 N19 1.293(6) . ? C135 H135 0.9300 . ? C136 N19 1.530(6) . ? C136 C141 1.533(7) . ? C136 C137 1.578(8) . ? C136 H136 0.9800 . ? C137 C138 1.571(7) . ? C137 H13A 0.9700 . ? C137 H13B 0.9700 . ? C138 C139 1.574(7) . ? C138 H13C 0.9700 . ? C138 H13D 0.9700 . ? C139 C140 1.639(9) . ? C139 H13E 0.9700 . ? C139 H13F 0.9700 . ? C140 C141 1.565(7) . ? C140 H14A 0.9700 . ? C140 H14B 0.9700 . ? C141 N20 1.525(7) . ? C141 H141 0.9800 . ? C142 N20 1.287(7) . ? C142 C143 1.474(7) . ? C142 H142 0.9300 . ? C143 C144 1.408(7) . ? C143 C148 1.432(6) . ? C144 C145 1.351(8) . ? C144 H144 0.9300 . ? C145 C146 1.420(7) . ? C145 Cl8 1.751(5) . ? C146 C147 1.392(6) . ? C146 H146 0.9300 . ? C147 C148 1.390(7) . ? C147 H147 0.9300 . ? C148 O16 1.338(6) . ? C149 N21 1.138(6) . ? C149 Ru3 2.059(4) . ? C150 N22 1.128(6) . ? C150 Ru3 2.117(5) . ? C151 N23 1.157(6) . ? C151 Ru4 2.133(5) . ? C152 N24 1.180(6) . ? C152 Ru4 2.095(4) . ? Mn1 O3 1.904(3) . ? Mn1 O4 1.934(3) . ? Mn1 N3 1.986(4) . ? Mn1 N4 2.020(4) . ? Mn1 N9 2.306(4) . ? Mn1 N10 2.355(4) . ? Mn2 O8 1.875(3) . ? Mn2 O7 1.927(3) . ? Mn2 N8 1.998(4) . ? Mn2 N7 2.089(4) . ? Mn2 N12 2.315(4) . ? Mn2 N11 2.393(4) . ? Mn3 O9 1.907(3) . ? Mn3 O10 1.911(3) . ? Mn3 N13 1.995(4) . ? Mn3 N14 2.058(4) . ? Mn3 N21 2.301(4) . ? Mn3 N24 2.317(4) 1_564 ? Mn4 O14 1.927(3) . ? Mn4 O13 1.948(3) . ? Mn4 N18 2.013(4) . ? Mn4 N17 2.044(4) . ? Mn4 N22 2.325(4) . ? Mn4 N23 2.342(4) . ? N1 Ru1 2.030(4) . ? N2 Ru1 2.016(4) . ? N5 Ru2 2.089(4) . ? N6 Ru2 1.994(4) . ? N15 Ru3 2.046(4) . ? N16 Ru3 2.073(4) . ? N19 Ru4 1.990(4) . ? N20 Ru4 2.035(4) . ? N24 Mn3 2.317(4) 1_546 ? O1 Ru1 2.052(3) . ? O2 Ru1 2.015(3) . ? O5 Ru2 2.023(3) . ? O6 Ru2 2.006(3) . ? O11 Ru3 2.076(3) . ? O12 Ru3 2.012(3) . ? O15 Ru4 2.044(3) . ? O16 Ru4 2.025(3) . ? Ru1 C76 2.119(5) 1_546 ? 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 O1 C1 C6 124.1(4) . . ? O1 C1 C2 115.9(5) . . ? C6 C1 C2 119.9(5) . . ? C3 C2 C1 118.1(6) . . ? C3 C2 H2 120.9 . . ? C1 C2 H2 120.9 . . ? C4 C3 C2 123.0(6) . . ? C4 C3 H3 118.5 . . ? C2 C3 H3 118.5 . . ? C3 C4 C5 118.8(5) . . ? C3 C4 Cl1 119.3(5) . . ? C5 C4 Cl1 121.9(5) . . ? C4 C5 C6 120.1(6) . . ? C4 C5 H5 119.9 . . ? C6 C5 H5 119.9 . . ? C1 C6 C5 120.0(5) . . ? C1 C6 C7 123.2(4) . . ? C5 C6 C7 116.7(5) . . ? N1 C7 C6 131.0(5) . . ? N1 C7 H7 114.5 . . ? C6 C7 H7 114.5 . . ? N1 C8 C13 108.6(4) . . ? N1 C8 C9 117.0(4) . . ? C13 C8 C9 103.9(4) . . ? N1 C8 H8 109.0 . . ? C13 C8 H8 109.0 . . ? C9 C8 H8 109.0 . . ? C10 C9 C8 108.7(4) . . ? C10 C9 H9A 110.0 . . ? C8 C9 H9A 110.0 . . ? C10 C9 H9B 110.0 . . ? C8 C9 H9B 110.0 . . ? H9A C9 H9B 108.3 . . ? C11 C10 C9 114.1(4) . . ? C11 C10 H10A 108.7 . . ? C9 C10 H10A 108.7 . . ? C11 C10 H10B 108.7 . . ? C9 C10 H10B 108.7 . . ? H10A C10 H10B 107.6 . . ? C10 C11 C12 109.5(5) . . ? C10 C11 H11A 109.8 . . ? C12 C11 H11A 109.8 . . ? C10 C11 H11B 109.8 . . ? C12 C11 H11B 109.8 . . ? H11A C11 H11B 108.2 . . ? C11 C12 C13 103.2(4) . . ? C11 C12 H12A 111.1 . . ? C13 C12 H12A 111.1 . . ? C11 C12 H12B 111.1 . . ? C13 C12 H12B 111.1 . . ? H12A C12 H12B 109.1 . . ? C8 C13 N2 104.3(4) . . ? C8 C13 C12 118.0(4) . . ? N2 C13 C12 112.5(4) . . ? C8 C13 H13 107.2 . . ? N2 C13 H13 107.2 . . ? C12 C13 H13 107.2 . . ? N2 C14 C15 127.4(5) . . ? N2 C14 H14 116.3 . . ? C15 C14 H14 116.3 . . ? C16 C15 C14 117.4(4) . . ? C16 C15 C20 119.4(5) . . ? C14 C15 C20 121.6(4) . . ? C15 C16 C17 121.2(4) . . ? C15 C16 H16 119.4 . . ? C17 C16 H16 119.4 . . ? C18 C17 C16 118.8(4) . . ? C18 C17 Cl2 122.3(4) . . ? C16 C17 Cl2 118.9(4) . . ? C17 C18 C19 121.0(5) . . ? C17 C18 H18 119.5 . . ? C19 C18 H18 119.5 . . ? C20 C19 C18 120.2(4) . . ? C20 C19 H19 119.9 . . ? C18 C19 H19 119.9 . . ? O2 C20 C19 117.1(4) . . ? O2 C20 C15 123.7(4) . . ? C19 C20 C15 119.1(4) . . ? O3 C21 C26 124.0(4) . . ? O3 C21 C22 117.0(5) . . ? C26 C21 C22 119.0(5) . . ? C21 C22 C23 121.1(6) . . ? C21 C22 H22 119.4 . . ? C23 C22 H22 119.4 . . ? C22 C23 C24 120.3(5) . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C23 C24 C25 118.5(6) . . ? C23 C24 H24 120.8 . . ? C25 C24 H24 120.8 . . ? C26 C25 C24 118.1(6) . . ? C26 C25 H25 121.0 . . ? C24 C25 H25 121.0 . . ? C21 C26 C25 122.8(5) . . ? C21 C26 C27 124.0(4) . . ? C25 C26 C27 113.2(5) . . ? N3 C27 C26 122.0(5) . . ? N3 C27 H27 119.0 . . ? C26 C27 H27 119.0 . . ? N3 C28 C29 106.8(4) . . ? N3 C28 H28A 110.4 . . ? C29 C28 H28A 110.4 . . ? N3 C28 H28B 110.4 . . ? C29 C28 H28B 110.4 . . ? H28A C28 H28B 108.6 . . ? N4 C29 C28 110.6(4) . . ? N4 C29 H29A 109.5 . . ? C28 C29 H29A 109.5 . . ? N4 C29 H29B 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 108.1 . . ? N4 C30 C31 128.1(5) . . ? N4 C30 H30 115.9 . . ? C31 C30 H30 115.9 . . ? C32 C31 C36 120.4(5) . . ? C32 C31 C30 118.4(5) . . ? C36 C31 C30 121.2(4) . . ? C31 C32 C33 119.5(6) . . ? C31 C32 H32 120.3 . . ? C33 C32 H32 120.3 . . ? C34 C33 C32 121.6(5) . . ? C34 C33 H33 119.2 . . ? C32 C33 H33 119.2 . . ? C35 C34 C33 116.1(5) . . ? C35 C34 H34 122.0 . . ? C33 C34 H34 122.0 . . ? C36 C35 C34 123.0(6) . . ? C36 C35 H35 118.5 . . ? C34 C35 H35 118.5 . . ? O4 C36 C35 115.6(5) . . ? O4 C36 C31 124.3(4) . . ? C35 C36 C31 119.4(5) . . ? O5 C37 C38 118.8(4) . . ? O5 C37 C42 121.6(4) . . ? C38 C37 C42 119.5(4) . . ? C39 C38 C37 121.2(4) . . ? C39 C38 H38 119.4 . . ? C37 C38 H38 119.4 . . ? C38 C39 C40 121.6(4) . . ? C38 C39 H39 119.2 . . ? C40 C39 H39 119.2 . . ? C39 C40 C41 118.4(5) . . ? C39 C40 Cl3 119.3(4) . . ? C41 C40 Cl3 122.3(4) . . ? C42 C41 C40 121.4(5) . . ? C42 C41 H41 119.3 . . ? C40 C41 H41 119.3 . . ? C41 C42 C37 117.8(4) . . ? C41 C42 C43 116.9(4) . . ? C37 C42 C43 123.8(4) . . ? N6 C43 C42 128.2(4) . . ? N6 C43 H43 115.9 . . ? C42 C43 H43 115.9 . . ? C49 C44 N6 109.3(4) . . ? C49 C44 C45 111.7(4) . . ? N6 C44 C45 112.6(4) . . ? C49 C44 H44 107.7 . . ? N6 C44 H44 107.7 . . ? C45 C44 H44 107.7 . . ? C44 C45 C46 104.8(4) . . ? C44 C45 H45A 110.8 . . ? C46 C45 H45A 110.8 . . ? C44 C45 H45B 110.8 . . ? C46 C45 H45B 110.8 . . ? H45A C45 H45B 108.9 . . ? C47 C46 C45 110.5(4) . . ? C47 C46 H46A 109.5 . . ? C45 C46 H46A 109.5 . . ? C47 C46 H46B 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 108.1 . . ? C48 C47 C46 105.7(4) . . ? C48 C47 H47A 110.6 . . ? C46 C47 H47A 110.6 . . ? C48 C47 H47B 110.6 . . ? C46 C47 H47B 110.6 . . ? H47A C47 H47B 108.7 . . ? C47 C48 C49 106.9(4) . . ? C47 C48 H48A 110.3 . . ? C49 C48 H48A 110.3 . . ? C47 C48 H48B 110.3 . . ? C49 C48 H48B 110.3 . . ? H48A C48 H48B 108.6 . . ? N5 C49 C44 108.1(4) . . ? N5 C49 C48 114.5(4) . . ? C44 C49 C48 110.8(4) . . ? N5 C49 H49 107.7 . . ? C44 C49 H49 107.7 . . ? C48 C49 H49 107.7 . . ? N5 C50 C51 127.3(4) . . ? N5 C50 H50 116.3 . . ? C51 C50 H50 116.3 . . ? C56 C51 C52 119.6(4) . . ? C56 C51 C50 124.3(4) . . ? C52 C51 C50 115.7(4) . . ? C53 C52 C51 119.4(4) . . ? C53 C52 H52 120.3 . . ? C51 C52 H52 120.3 . . ? C52 C53 C54 121.8(5) . . ? C52 C53 Cl4 120.0(4) . . ? C54 C53 Cl4 118.1(4) . . ? C55 C54 C53 118.8(5) . . ? C55 C54 H54 120.6 . . ? C53 C54 H54 120.6 . . ? C54 C55 C56 122.0(4) . . ? C54 C55 H55 119.0 . . ? C56 C55 H55 119.0 . . ? O6 C56 C55 115.8(4) . . ? O6 C56 C51 125.9(4) . . ? C55 C56 C51 118.3(4) . . ? O7 C57 C62 124.1(5) . . ? O7 C57 C58 118.3(5) . . ? C62 C57 C58 117.5(5) . . ? C59 C58 C57 120.9(5) . . ? C59 C58 H58 119.5 . . ? C57 C58 H58 119.5 . . ? C58 C59 C60 119.9(5) . . ? C58 C59 H59 120.0 . . ? C60 C59 H59 120.0 . . ? C61 C60 C59 120.6(5) . . ? C61 C60 H60 119.7 . . ? C59 C60 H60 119.7 . . ? C62 C61 C60 117.6(5) . . ? C62 C61 H61 121.2 . . ? C60 C61 H61 121.2 . . ? C57 C62 C61 123.5(5) . . ? C57 C62 C63 124.8(5) . . ? C61 C62 C63 111.7(5) . . ? N7 C63 C62 126.3(4) . . ? N7 C63 H63 116.8 . . ? C62 C63 H63 116.8 . . ? N7 C64 C65 106.0(4) . . ? N7 C64 H64A 110.5 . . ? C65 C64 H64A 110.5 . . ? N7 C64 H64B 110.5 . . ? C65 C64 H64B 110.5 . . ? H64A C64 H64B 108.7 . . ? N8 C65 C64 107.2(4) . . ? N8 C65 H65A 110.3 . . ? C64 C65 H65A 110.3 . . ? N8 C65 H65B 110.3 . . ? C64 C65 H65B 110.3 . . ? H65A C65 H65B 108.5 . . ? N8 C66 C67 128.4(5) . . ? N8 C66 H66 115.8 . . ? C67 C66 H66 115.8 . . ? C72 C67 C68 117.6(5) . . ? C72 C67 C66 121.6(4) . . ? C68 C67 C66 120.6(5) . . ? C69 C68 C67 122.8(5) . . ? C69 C68 H68 118.6 . . ? C67 C68 H68 118.6 . . ? C68 C69 C70 118.1(5) . . ? C68 C69 H69 121.0 . . ? C70 C69 H69 121.0 . . ? C71 C70 C69 122.2(5) . . ? C71 C70 H70 118.9 . . ? C69 C70 H70 118.9 . . ? C70 C71 C72 116.7(5) . . ? C70 C71 H71 121.7 . . ? C72 C71 H71 121.7 . . ? C67 C72 C71 122.4(5) . . ? C67 C72 O8 123.2(4) . . ? C71 C72 O8 114.4(4) . . ? N9 C73 Ru1 178.0(5) . . ? N10 C74 Ru2 170.3(4) . . ? N11 C75 Ru2 176.7(4) . . ? N12 C76 Ru1 171.1(5) . 1_564 ? C78 C77 O9 119.0(5) . . ? C78 C77 C82 121.0(5) . . ? O9 C77 C82 119.9(4) . . ? C77 C78 C79 119.9(5) . . ? C77 C78 H78 120.1 . . ? C79 C78 H78 120.1 . . ? C80 C79 C78 121.8(5) . . ? C80 C79 H79 119.1 . . ? C78 C79 H79 119.1 . . ? C79 C80 C81 119.5(5) . . ? C79 C80 H80 120.3 . . ? C81 C80 H80 120.3 . . ? C82 C81 C80 117.7(5) . . ? C82 C81 H81 121.2 . . ? C80 C81 H81 121.2 . . ? C81 C82 C77 120.0(5) . . ? C81 C82 C83 115.9(5) . . ? C77 C82 C83 123.1(5) . . ? N13 C83 C82 129.7(5) . . ? N13 C83 H83 115.2 . . ? C82 C83 H83 115.2 . . ? N13 C84 C85 104.2(4) . . ? N13 C84 H84A 110.9 . . ? C85 C84 H84A 110.9 . . ? N13 C84 H84B 110.9 . . ? C85 C84 H84B 110.9 . . ? H84A C84 H84B 108.9 . . ? N14 C85 C84 106.6(4) . . ? N14 C85 H85A 110.4 . . ? C84 C85 H85A 110.4 . . ? N14 C85 H85B 110.4 . . ? C84 C85 H85B 110.4 . . ? H85A C85 H85B 108.6 . . ? N14 C86 C87 127.6(5) . . ? N14 C86 H86 116.2 . . ? C87 C86 H86 116.2 . . ? C88 C87 C92 120.2(5) . . ? C88 C87 C86 119.8(5) . . ? C92 C87 C86 119.4(5) . . ? C89 C88 C87 120.0(6) . . ? C89 C88 H88 120.0 . . ? C87 C88 H88 120.0 . . ? C88 C89 C90 122.2(5) . . ? C88 C89 H89 118.9 . . ? C90 C89 H89 118.9 . . ? C89 C90 C91 117.8(5) . . ? C89 C90 H90 121.1 . . ? C91 C90 H90 121.1 . . ? C92 C91 C90 121.1(5) . . ? C92 C91 H91 119.4 . . ? C90 C91 H91 119.4 . . ? O10 C92 C91 117.0(5) . . ? O10 C92 C87 124.4(4) . . ? C91 C92 C87 118.5(5) . . ? O11 C93 C98 121.7(4) . . ? O11 C93 C94 117.4(4) . . ? C98 C93 C94 120.8(4) . . ? C95 C94 C93 118.2(4) . . ? C95 C94 H94 120.9 . . ? C93 C94 H94 120.9 . . ? C94 C95 C96 124.3(4) . . ? C94 C95 H95 117.9 . . ? C96 C95 H95 117.9 . . ? C95 C96 C97 117.6(4) . . ? C95 C96 Cl5 121.9(3) . . ? C97 C96 Cl5 120.4(4) . . ? C96 C97 C98 119.8(4) . . ? C96 C97 H97 120.1 . . ? C98 C97 H97 120.1 . . ? C93 C98 C97 119.3(4) . . ? C93 C98 C99 126.2(4) . . ? C97 C98 C99 114.4(4) . . ? N15 C99 C98 128.4(4) . . ? N15 C99 H99 115.8 . . ? C98 C99 H99 115.8 . . ? N15 C100 C101 115.5(4) . . ? N15 C100 C105 107.3(4) . . ? C101 C100 C105 110.1(4) . . ? N15 C100 H100 107.9 . . ? C101 C100 H100 107.9 . . ? C105 C100 H100 107.9 . . ? C100 C101 C102 108.3(4) . . ? C100 C101 H10C 110.0 . . ? C102 C101 H10C 110.0 . . ? C100 C101 H10D 110.0 . . ? C102 C101 H10D 110.0 . . ? H10C C101 H10D 108.4 . . ? C101 C102 C103 116.0(4) . . ? C101 C102 H10E 108.3 . . ? C103 C102 H10E 108.3 . . ? C101 C102 H10F 108.3 . . ? C103 C102 H10F 108.3 . . ? H10E C102 H10F 107.4 . . ? C104 C103 C102 105.6(4) . . ? C104 C103 H10G 110.6 . . ? C102 C103 H10G 110.6 . . ? C104 C103 H10H 110.6 . . ? C102 C103 H10H 110.6 . . ? H10G C103 H10H 108.7 . . ? C103 C104 C105 111.1(4) . . ? C103 C104 H10I 109.4 . . ? C105 C104 H10I 109.4 . . ? C103 C104 H10J 109.4 . . ? C105 C104 H10J 109.4 . . ? H10I C104 H10J 108.0 . . ? N16 C105 C100 105.4(4) . . ? N16 C105 C104 113.5(3) . . ? C100 C105 C104 110.3(4) . . ? N16 C105 H105 109.2 . . ? C100 C105 H105 109.2 . . ? C104 C105 H105 109.2 . . ? N16 C106 C107 123.4(4) . . ? N16 C106 H106 118.3 . . ? C107 C106 H106 118.3 . . ? C108 C107 C112 120.6(4) . . ? C108 C107 C106 113.8(4) . . ? C112 C107 C106 125.4(4) . . ? C107 C108 C109 120.9(4) . . ? C107 C108 H108 119.6 . . ? C109 C108 H108 119.6 . . ? C108 C109 C110 118.0(4) . . ? C108 C109 Cl6 120.7(3) . . ? C110 C109 Cl6 121.2(3) . . ? C111 C110 C109 118.8(4) . . ? C111 C110 H110 120.6 . . ? C109 C110 H110 120.6 . . ? C112 C111 C110 123.3(4) . . ? C112 C111 H111 118.4 . . ? C110 C111 H111 118.4 . . ? C111 C112 O12 116.7(4) . . ? C111 C112 C107 118.3(4) . . ? O12 C112 C107 124.9(4) . . ? O13 C113 C118 128.3(5) . . ? O13 C113 C114 114.0(5) . . ? C118 C113 C114 117.7(5) . . ? C115 C114 C113 121.9(5) . . ? C115 C114 H114 119.0 . . ? C113 C114 H114 119.0 . . ? C114 C115 C116 120.6(5) . . ? C114 C115 H115 119.7 . . ? C116 C115 H115 119.7 . . ? C117 C116 C115 120.6(5) . . ? C117 C116 H116 119.7 . . ? C115 C116 H116 119.7 . . ? C116 C117 C118 117.3(5) . . ? C116 C117 H117 121.4 . . ? C118 C117 H117 121.4 . . ? C113 C118 C117 121.9(5) . . ? C113 C118 C119 124.7(4) . . ? C117 C118 C119 113.4(5) . . ? N17 C119 C118 124.9(4) . . ? N17 C119 H119 117.5 . . ? C118 C119 H119 117.5 . . ? N17 C120 C121 105.9(4) . . ? N17 C120 H12C 110.6 . . ? C121 C120 H12C 110.6 . . ? N17 C120 H12D 110.6 . . ? C121 C120 H12D 110.6 . . ? H12C C120 H12D 108.7 . . ? N18 C121 C120 110.2(4) . . ? N18 C121 H12E 109.6 . . ? C120 C121 H12E 109.6 . . ? N18 C121 H12F 109.6 . . ? C120 C121 H12F 109.6 . . ? H12E C121 H12F 108.1 . . ? N18 C122 C123 125.4(4) . . ? N18 C122 H122 117.3 . . ? C123 C122 H122 117.3 . . ? C124 C123 C128 118.1(5) . . ? C124 C123 C122 117.7(5) . . ? C128 C123 C122 124.2(4) . . ? C125 C124 C123 120.8(5) . . ? C125 C124 H124 119.6 . . ? C123 C124 H124 119.6 . . ? C126 C125 C124 120.5(5) . . ? C126 C125 H125 119.7 . . ? C124 C125 H125 119.7 . . ? C125 C126 C127 120.4(5) . . ? C125 C126 H126 119.8 . . ? C127 C126 H126 119.8 . . ? C126 C127 C128 119.6(5) . . ? C126 C127 H127 120.2 . . ? C128 C127 H127 120.2 . . ? O14 C128 C123 122.2(4) . . ? O14 C128 C127 117.5(4) . . ? C123 C128 C127 120.4(5) . . ? O15 C129 C134 125.3(4) . . ? O15 C129 C130 115.9(4) . . ? C134 C129 C130 118.8(4) . . ? C131 C130 C129 119.0(5) . . ? C131 C130 H130 120.5 . . ? C129 C130 H130 120.5 . . ? C132 C131 C130 121.3(5) . . ? C132 C131 H131 119.3 . . ? C130 C131 H131 119.3 . . ? C131 C132 C133 120.9(4) . . ? C131 C132 Cl7 117.9(4) . . ? C133 C132 Cl7 121.2(4) . . ? C132 C133 C134 120.1(5) . . ? C132 C133 H133 119.9 . . ? C134 C133 H133 119.9 . . ? C133 C134 C129 119.8(4) . . ? C133 C134 C135 116.0(4) . . ? C129 C134 C135 123.5(4) . . ? N19 C135 C134 125.8(4) . . ? N19 C135 H135 117.1 . . ? C134 C135 H135 117.1 . . ? N19 C136 C141 105.3(4) . . ? N19 C136 C137 115.4(5) . . ? C141 C136 C137 111.6(5) . . ? N19 C136 H136 108.1 . . ? C141 C136 H136 108.1 . . ? C137 C136 H136 108.1 . . ? C138 C137 C136 105.2(5) . . ? C138 C137 H13A 110.7 . . ? C136 C137 H13A 110.7 . . ? C138 C137 H13B 110.7 . . ? C136 C137 H13B 110.7 . . ? H13A C137 H13B 108.8 . . ? C137 C138 C139 108.2(4) . . ? C137 C138 H13C 110.0 . . ? C139 C138 H13C 110.0 . . ? C137 C138 H13D 110.0 . . ? C139 C138 H13D 110.0 . . ? H13C C138 H13D 108.4 . . ? C138 C139 C140 108.0(5) . . ? C138 C139 H13E 110.1 . . ? C140 C139 H13E 110.1 . . ? C138 C139 H13F 110.1 . . ? C140 C139 H13F 110.1 . . ? H13E C139 H13F 108.4 . . ? C141 C140 C139 106.9(5) . . ? C141 C140 H14A 110.3 . . ? C139 C140 H14A 110.3 . . ? C141 C140 H14B 110.3 . . ? C139 C140 H14B 110.3 . . ? H14A C140 H14B 108.6 . . ? N20 C141 C136 108.0(4) . . ? N20 C141 C140 114.0(5) . . ? C136 C141 C140 112.1(4) . . ? N20 C141 H141 107.5 . . ? C136 C141 H141 107.5 . . ? C140 C141 H141 107.5 . . ? N20 C142 C143 126.3(4) . . ? N20 C142 H142 116.8 . . ? C143 C142 H142 116.8 . . ? C144 C143 C148 119.9(5) . . ? C144 C143 C142 115.7(4) . . ? C148 C143 C142 124.2(4) . . ? C145 C144 C143 121.7(5) . . ? C145 C144 H144 119.2 . . ? C143 C144 H144 119.2 . . ? C144 C145 C146 118.9(4) . . ? C144 C145 Cl8 121.3(4) . . ? C146 C145 Cl8 119.7(4) . . ? C147 C146 C145 120.6(5) . . ? C147 C146 H146 119.7 . . ? C145 C146 H146 119.7 . . ? C148 C147 C146 121.1(5) . . ? C148 C147 H147 119.4 . . ? C146 C147 H147 119.4 . . ? O16 C148 C147 118.9(4) . . ? O16 C148 C143 123.4(4) . . ? C147 C148 C143 117.7(4) . . ? N21 C149 Ru3 178.3(4) . . ? N22 C150 Ru3 179.3(5) . . ? N23 C151 Ru4 167.8(4) . . ? N24 C152 Ru4 171.2(4) . . ? O3 Mn1 O4 97.97(16) . . ? O3 Mn1 N3 90.44(17) . . ? O4 Mn1 N3 171.59(16) . . ? O3 Mn1 N4 172.92(17) . . ? O4 Mn1 N4 88.61(16) . . ? N3 Mn1 N4 82.99(17) . . ? O3 Mn1 N9 92.11(15) . . ? O4 Mn1 N9 88.66(15) . . ? N3 Mn1 N9 90.79(16) . . ? N4 Mn1 N9 85.39(16) . . ? O3 Mn1 N10 91.55(14) . . ? O4 Mn1 N10 92.38(15) . . ? N3 Mn1 N10 87.62(16) . . ? N4 Mn1 N10 90.79(16) . . ? N9 Mn1 N10 176.02(15) . . ? O8 Mn2 O7 92.79(15) . . ? O8 Mn2 N8 93.42(16) . . ? O7 Mn2 N8 173.43(16) . . ? O8 Mn2 N7 175.20(16) . . ? O7 Mn2 N7 92.00(16) . . ? N8 Mn2 N7 81.82(16) . . ? O8 Mn2 N12 94.30(14) . . ? O7 Mn2 N12 94.56(15) . . ? N8 Mn2 N12 87.14(15) . . ? N7 Mn2 N12 84.88(14) . . ? O8 Mn2 N11 92.06(14) . . ? O7 Mn2 N11 89.32(14) . . ? N8 Mn2 N11 88.29(15) . . ? N7 Mn2 N11 88.43(14) . . ? N12 Mn2 N11 172.38(15) . . ? O9 Mn3 O10 96.83(16) . . ? O9 Mn3 N13 91.64(17) . . ? O10 Mn3 N13 171.52(17) . . ? O9 Mn3 N14 173.66(16) . . ? O10 Mn3 N14 89.20(16) . . ? N13 Mn3 N14 82.33(17) . . ? O9 Mn3 N21 93.20(15) . . ? O10 Mn3 N21 91.02(15) . . ? N13 Mn3 N21 88.40(16) . . ? N14 Mn3 N21 88.64(16) . . ? O9 Mn3 N24 89.09(15) . 1_564 ? O10 Mn3 N24 92.73(15) . 1_564 ? N13 Mn3 N24 87.49(15) . 1_564 ? N14 Mn3 N24 88.67(15) . 1_564 ? N21 Mn3 N24 175.35(16) . 1_564 ? O14 Mn4 O13 93.48(15) . . ? O14 Mn4 N18 91.64(15) . . ? O13 Mn4 N18 174.87(16) . . ? O14 Mn4 N17 172.02(16) . . ? O13 Mn4 N17 93.85(16) . . ? N18 Mn4 N17 81.02(17) . . ? O14 Mn4 N22 93.72(16) . . ? O13 Mn4 N22 90.18(15) . . ? N18 Mn4 N22 89.91(15) . . ? N17 Mn4 N22 89.41(17) . . ? O14 Mn4 N23 93.37(14) . . ? O13 Mn4 N23 91.33(15) . . ? N18 Mn4 N23 87.95(15) . . ? N17 Mn4 N23 83.30(16) . . ? N22 Mn4 N23 172.64(16) . . ? C7 N1 C8 126.9(5) . . ? C7 N1 Ru1 121.4(4) . . ? C8 N1 Ru1 111.7(3) . . ? C14 N2 C13 124.5(4) . . ? C14 N2 Ru1 125.2(3) . . ? C13 N2 Ru1 110.2(3) . . ? C27 N3 C28 115.6(4) . . ? C27 N3 Mn1 129.1(4) . . ? C28 N3 Mn1 115.1(3) . . ? C30 N4 C29 120.8(4) . . ? C30 N4 Mn1 126.4(4) . . ? C29 N4 Mn1 112.1(3) . . ? C50 N5 C49 126.1(4) . . ? C50 N5 Ru2 122.5(3) . . ? C49 N5 Ru2 111.3(3) . . ? C43 N6 C44 127.0(4) . . ? C43 N6 Ru2 122.5(3) . . ? C44 N6 Ru2 110.4(3) . . ? C63 N7 C64 124.6(4) . . ? C63 N7 Mn2 123.5(3) . . ? C64 N7 Mn2 111.7(3) . . ? C66 N8 C65 123.2(4) . . ? C66 N8 Mn2 124.1(3) . . ? C65 N8 Mn2 112.6(3) . . ? C73 N9 Mn1 167.8(4) . . ? C74 N10 Mn1 147.3(4) . . ? C75 N11 Mn2 149.0(3) . . ? C76 N12 Mn2 166.5(4) . . ? C83 N13 C84 123.8(4) . . ? C83 N13 Mn3 121.7(4) . . ? C84 N13 Mn3 114.4(3) . . ? C86 N14 C85 122.6(4) . . ? C86 N14 Mn3 126.3(3) . . ? C85 N14 Mn3 111.1(3) . . ? C99 N15 C100 127.5(4) . . ? C99 N15 Ru3 121.7(3) . . ? C100 N15 Ru3 110.8(3) . . ? C106 N16 C105 122.9(4) . . ? C106 N16 Ru3 126.6(3) . . ? C105 N16 Ru3 110.4(3) . . ? C119 N17 C120 121.5(4) . . ? C119 N17 Mn4 121.9(3) . . ? C120 N17 Mn4 116.2(3) . . ? C122 N18 C121 125.3(4) . . ? C122 N18 Mn4 123.6(3) . . ? C121 N18 Mn4 110.9(3) . . ? C135 N19 C136 121.0(4) . . ? C135 N19 Ru4 126.0(3) . . ? C136 N19 Ru4 113.0(3) . . ? C142 N20 C141 124.4(4) . . ? C142 N20 Ru4 125.4(3) . . ? C141 N20 Ru4 110.1(3) . . ? C149 N21 Mn3 170.4(4) . . ? C150 N22 Mn4 170.0(4) . . ? C151 N23 Mn4 152.1(4) . . ? C152 N24 Mn3 144.3(4) . 1_546 ? C1 O1 Ru1 124.1(3) . . ? C20 O2 Ru1 124.2(3) . . ? C21 O3 Mn1 130.2(3) . . ? C36 O4 Mn1 130.9(3) . . ? C37 O5 Ru2 126.3(3) . . ? C56 O6 Ru2 123.7(3) . . ? C57 O7 Mn2 128.8(3) . . ? C72 O8 Mn2 125.4(3) . . ? C77 O9 Mn3 127.8(3) . . ? C92 O10 Mn3 128.2(3) . . ? C93 O11 Ru3 125.7(3) . . ? C112 O12 Ru3 123.4(3) . . ? C113 O13 Mn4 125.3(3) . . ? C128 O14 Mn4 126.5(3) . . ? C129 O15 Ru4 124.8(3) . . ? C148 O16 Ru4 126.7(3) . . ? O2 Ru1 N2 89.98(16) . . ? O2 Ru1 N1 173.04(15) . . ? N2 Ru1 N1 83.07(18) . . ? O2 Ru1 O1 94.61(13) . . ? N2 Ru1 O1 174.50(18) . . ? N1 Ru1 O1 92.34(15) . . ? O2 Ru1 C73 88.08(17) . . ? N2 Ru1 C73 87.90(19) . . ? N1 Ru1 C73 91.77(18) . . ? O1 Ru1 C73 89.22(17) . . ? O2 Ru1 C76 91.77(17) . 1_546 ? N2 Ru1 C76 91.57(19) . 1_546 ? N1 Ru1 C76 88.31(18) . 1_546 ? O1 Ru1 C76 91.32(17) . 1_546 ? C73 Ru1 C76 179.5(2) . 1_546 ? N6 Ru2 O6 172.81(15) . . ? N6 Ru2 O5 91.63(15) . . ? O6 Ru2 O5 93.30(13) . . ? N6 Ru2 N5 83.03(16) . . ? O6 Ru2 N5 92.60(15) . . ? O5 Ru2 N5 171.93(14) . . ? N6 Ru2 C75 90.12(17) . . ? O6 Ru2 C75 95.47(15) . . ? O5 Ru2 C75 85.71(15) . . ? N5 Ru2 C75 88.25(16) . . ? N6 Ru2 C74 89.59(18) . . ? O6 Ru2 C74 84.80(16) . . ? O5 Ru2 C74 94.48(16) . . ? N5 Ru2 C74 91.54(17) . . ? C75 Ru2 C74 179.7(2) . . ? O12 Ru3 N15 173.43(16) . . ? O12 Ru3 C149 89.78(16) . . ? N15 Ru3 C149 91.98(17) . . ? O12 Ru3 N16 90.37(15) . . ? N15 Ru3 N16 83.43(16) . . ? C149 Ru3 N16 86.44(17) . . ? O12 Ru3 O11 94.44(14) . . ? N15 Ru3 O11 91.84(15) . . ? C149 Ru3 O11 91.37(16) . . ? N16 Ru3 O11 174.71(15) . . ? O12 Ru3 C150 88.41(17) . . ? N15 Ru3 C150 89.82(18) . . ? C149 Ru3 C150 178.19(19) . . ? N16 Ru3 C150 93.52(17) . . ? O11 Ru3 C150 88.83(16) . . ? N19 Ru4 O16 172.71(15) . . ? N19 Ru4 N20 83.65(17) . . ? O16 Ru4 N20 90.84(16) . . ? N19 Ru4 O15 92.12(14) . . ? O16 Ru4 O15 93.59(13) . . ? N20 Ru4 O15 175.06(15) . . ? N19 Ru4 C152 88.96(18) . . ? O16 Ru4 C152 86.25(17) . . ? N20 Ru4 C152 89.94(18) . . ? O15 Ru4 C152 92.53(16) . . ? N19 Ru4 C151 90.81(18) . . ? O16 Ru4 C151 93.95(18) . . ? N20 Ru4 C151 89.7(2) . . ? O15 Ru4 C151 87.77(17) . . ? C152 Ru4 C151 179.6(2) . . ? 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 O1 C1 C2 C3 175.0(4) . . . . ? C6 C1 C2 C3 -2.6(7) . . . . ? C1 C2 C3 C4 3.7(8) . . . . ? C2 C3 C4 C5 -2.8(9) . . . . ? C2 C3 C4 Cl1 177.5(4) . . . . ? C3 C4 C5 C6 0.8(8) . . . . ? Cl1 C4 C5 C6 -179.6(4) . . . . ? O1 C1 C6 C5 -176.6(5) . . . . ? C2 C1 C6 C5 0.7(7) . . . . ? O1 C1 C6 C7 1.6(8) . . . . ? C2 C1 C6 C7 179.0(5) . . . . ? C4 C5 C6 C1 0.2(8) . . . . ? C4 C5 C6 C7 -178.2(5) . . . . ? C1 C6 C7 N1 -0.7(9) . . . . ? C5 C6 C7 N1 177.6(5) . . . . ? N1 C8 C9 C10 -172.6(4) . . . . ? C13 C8 C9 C10 -52.9(5) . . . . ? C8 C9 C10 C11 61.2(6) . . . . ? C9 C10 C11 C12 -65.9(6) . . . . ? C10 C11 C12 C13 58.8(6) . . . . ? N1 C8 C13 N2 -50.5(5) . . . . ? C9 C8 C13 N2 -175.7(4) . . . . ? N1 C8 C13 C12 -176.1(4) . . . . ? C9 C8 C13 C12 58.7(6) . . . . ? C11 C12 C13 C8 -62.0(6) . . . . ? C11 C12 C13 N2 176.5(5) . . . . ? N2 C14 C15 C16 -174.4(6) . . . . ? N2 C14 C15 C20 20.1(9) . . . . ? C14 C15 C16 C17 -169.9(5) . . . . ? C20 C15 C16 C17 -4.1(8) . . . . ? C15 C16 C17 C18 3.3(8) . . . . ? C15 C16 C17 Cl2 -174.8(4) . . . . ? C16 C17 C18 C19 -2.8(8) . . . . ? Cl2 C17 C18 C19 175.3(4) . . . . ? C17 C18 C19 C20 3.3(8) . . . . ? C18 C19 C20 O2 176.9(4) . . . . ? C18 C19 C20 C15 -4.1(7) . . . . ? C16 C15 C20 O2 -176.5(5) . . . . ? C14 C15 C20 O2 -11.3(8) . . . . ? C16 C15 C20 C19 4.5(7) . . . . ? C14 C15 C20 C19 169.7(5) . . . . ? O3 C21 C22 C23 -179.4(5) . . . . ? C26 C21 C22 C23 2.2(8) . . . . ? C21 C22 C23 C24 1.3(8) . . . . ? C22 C23 C24 C25 -4.5(8) . . . . ? C23 C24 C25 C26 4.3(8) . . . . ? O3 C21 C26 C25 179.3(5) . . . . ? C22 C21 C26 C25 -2.4(8) . . . . ? O3 C21 C26 C27 1.1(8) . . . . ? C22 C21 C26 C27 179.3(5) . . . . ? C24 C25 C26 C21 -0.9(8) . . . . ? C24 C25 C26 C27 177.6(5) . . . . ? C21 C26 C27 N3 -2.2(7) . . . . ? C25 C26 C27 N3 179.3(5) . . . . ? N3 C28 C29 N4 38.3(6) . . . . ? N4 C30 C31 C32 -175.6(5) . . . . ? N4 C30 C31 C36 4.7(8) . . . . ? C36 C31 C32 C33 -1.2(8) . . . . ? C30 C31 C32 C33 179.1(5) . . . . ? C31 C32 C33 C34 1.0(9) . . . . ? C32 C33 C34 C35 -2.2(9) . . . . ? C33 C34 C35 C36 3.8(9) . . . . ? C34 C35 C36 O4 -174.9(5) . . . . ? C34 C35 C36 C31 -4.1(8) . . . . ? C32 C31 C36 O4 172.6(5) . . . . ? C30 C31 C36 O4 -7.7(7) . . . . ? C32 C31 C36 C35 2.7(7) . . . . ? C30 C31 C36 C35 -177.6(5) . . . . ? O5 C37 C38 C39 -178.9(4) . . . . ? C42 C37 C38 C39 0.8(7) . . . . ? C37 C38 C39 C40 -0.5(8) . . . . ? C38 C39 C40 C41 -1.3(7) . . . . ? C38 C39 C40 Cl3 -180.0(4) . . . . ? C39 C40 C41 C42 2.9(7) . . . . ? Cl3 C40 C41 C42 -178.5(3) . . . . ? C40 C41 C42 C37 -2.5(7) . . . . ? C40 C41 C42 C43 -169.5(4) . . . . ? O5 C37 C42 C41 -179.6(4) . . . . ? C38 C37 C42 C41 0.7(6) . . . . ? O5 C37 C42 C43 -13.7(7) . . . . ? C38 C37 C42 C43 166.6(4) . . . . ? C41 C42 C43 N6 178.8(5) . . . . ? C37 C42 C43 N6 12.8(7) . . . . ? C49 C44 C45 C46 -59.2(5) . . . . ? N6 C44 C45 C46 177.4(4) . . . . ? C44 C45 C46 C47 62.0(5) . . . . ? C45 C46 C47 C48 -66.0(5) . . . . ? C46 C47 C48 C49 62.9(5) . . . . ? N6 C44 C49 N5 -46.4(5) . . . . ? C45 C44 C49 N5 -171.6(4) . . . . ? N6 C44 C49 C48 -172.6(4) . . . . ? C45 C44 C49 C48 62.2(5) . . . . ? C47 C48 C49 N5 174.7(4) . . . . ? C47 C48 C49 C44 -62.8(5) . . . . ? N5 C50 C51 C56 10.7(8) . . . . ? N5 C50 C51 C52 -177.4(5) . . . . ? C56 C51 C52 C53 -1.8(7) . . . . ? C50 C51 C52 C53 -174.1(5) . . . . ? C51 C52 C53 C54 1.7(8) . . . . ? C51 C52 C53 Cl4 179.0(4) . . . . ? C52 C53 C54 C55 -2.6(8) . . . . ? Cl4 C53 C54 C55 180.0(4) . . . . ? C53 C54 C55 C56 3.7(8) . . . . ? C54 C55 C56 O6 179.1(4) . . . . ? C54 C55 C56 C51 -3.9(7) . . . . ? C52 C51 C56 O6 179.5(4) . . . . ? C50 C51 C56 O6 -9.0(7) . . . . ? C52 C51 C56 C55 2.8(7) . . . . ? C50 C51 C56 C55 174.4(4) . . . . ? O7 C57 C58 C59 -177.7(4) . . . . ? C62 C57 C58 C59 -1.6(7) . . . . ? C57 C58 C59 C60 0.5(8) . . . . ? C58 C59 C60 C61 0.9(8) . . . . ? C59 C60 C61 C62 -1.2(8) . . . . ? O7 C57 C62 C61 177.1(5) . . . . ? C58 C57 C62 C61 1.3(8) . . . . ? O7 C57 C62 C63 -3.5(9) . . . . ? C58 C57 C62 C63 -179.3(4) . . . . ? C60 C61 C62 C57 0.1(8) . . . . ? C60 C61 C62 C63 -179.4(5) . . . . ? C57 C62 C63 N7 -0.2(8) . . . . ? C61 C62 C63 N7 179.3(5) . . . . ? N7 C64 C65 N8 48.3(5) . . . . ? N8 C66 C67 C72 -2.3(8) . . . . ? N8 C66 C67 C68 173.5(5) . . . . ? C72 C67 C68 C69 1.5(7) . . . . ? C66 C67 C68 C69 -174.5(5) . . . . ? C67 C68 C69 C70 -4.5(8) . . . . ? C68 C69 C70 C71 5.3(8) . . . . ? C69 C70 C71 C72 -3.0(8) . . . . ? C68 C67 C72 C71 1.0(7) . . . . ? C66 C67 C72 C71 176.9(5) . . . . ? C68 C67 C72 O8 178.7(4) . . . . ? C66 C67 C72 O8 -5.4(7) . . . . ? C70 C71 C72 C67 -0.2(7) . . . . ? C70 C71 C72 O8 -178.1(4) . . . . ? O9 C77 C78 C79 -178.7(5) . . . . ? C82 C77 C78 C79 3.4(8) . . . . ? C77 C78 C79 C80 -2.6(9) . . . . ? C78 C79 C80 C81 1.6(9) . . . . ? C79 C80 C81 C82 -1.5(8) . . . . ? C80 C81 C82 C77 2.3(7) . . . . ? C80 C81 C82 C83 171.5(5) . . . . ? C78 C77 C82 C81 -3.3(8) . . . . ? O9 C77 C82 C81 178.8(4) . . . . ? C78 C77 C82 C83 -171.7(5) . . . . ? O9 C77 C82 C83 10.4(8) . . . . ? C81 C82 C83 N13 -171.0(5) . . . . ? C77 C82 C83 N13 -2.2(9) . . . . ? N13 C84 C85 N14 -48.8(5) . . . . ? N14 C86 C87 C88 -170.9(5) . . . . ? N14 C86 C87 C92 0.3(7) . . . . ? C92 C87 C88 C89 4.9(8) . . . . ? C86 C87 C88 C89 176.0(5) . . . . ? C87 C88 C89 C90 -1.1(8) . . . . ? C88 C89 C90 C91 -2.2(8) . . . . ? C89 C90 C91 C92 1.7(8) . . . . ? C90 C91 C92 O10 177.4(5) . . . . ? C90 C91 C92 C87 1.9(8) . . . . ? C88 C87 C92 O10 179.6(5) . . . . ? C86 C87 C92 O10 8.5(8) . . . . ? C88 C87 C92 C91 -5.3(8) . . . . ? C86 C87 C92 C91 -176.4(5) . . . . ? O11 C93 C94 C95 178.6(4) . . . . ? C98 C93 C94 C95 1.4(7) . . . . ? C93 C94 C95 C96 -2.8(8) . . . . ? C94 C95 C96 C97 1.8(8) . . . . ? C94 C95 C96 Cl5 -178.6(4) . . . . ? C95 C96 C97 C98 0.6(7) . . . . ? Cl5 C96 C97 C98 -179.0(4) . . . . ? O11 C93 C98 C97 -176.2(4) . . . . ? C94 C93 C98 C97 0.8(7) . . . . ? O11 C93 C98 C99 -1.1(7) . . . . ? C94 C93 C98 C99 175.9(5) . . . . ? C96 C97 C98 C93 -1.8(7) . . . . ? C96 C97 C98 C99 -177.4(5) . . . . ? C93 C98 C99 N15 6.6(8) . . . . ? C97 C98 C99 N15 -178.1(5) . . . . ? N15 C100 C101 C102 -179.4(4) . . . . ? C105 C100 C101 C102 -57.7(5) . . . . ? C100 C101 C102 C103 59.5(6) . . . . ? C101 C102 C103 C104 -57.8(5) . . . . ? C102 C103 C104 C105 55.1(5) . . . . ? N15 C100 C105 N16 -51.4(4) . . . . ? C101 C100 C105 N16 -177.8(4) . . . . ? N15 C100 C105 C104 -174.2(3) . . . . ? C101 C100 C105 C104 59.3(5) . . . . ? C103 C104 C105 N16 -177.7(4) . . . . ? C103 C104 C105 C100 -59.6(5) . . . . ? N16 C106 C107 C108 -177.8(4) . . . . ? N16 C106 C107 C112 8.0(7) . . . . ? C112 C107 C108 C109 0.8(7) . . . . ? C106 C107 C108 C109 -173.7(4) . . . . ? C107 C108 C109 C110 -1.2(7) . . . . ? C107 C108 C109 Cl6 176.9(4) . . . . ? C108 C109 C110 C111 0.5(7) . . . . ? Cl6 C109 C110 C111 -177.6(4) . . . . ? C109 C110 C111 C112 0.7(8) . . . . ? C110 C111 C112 O12 175.3(4) . . . . ? C110 C111 C112 C107 -1.1(8) . . . . ? C108 C107 C112 C111 0.4(7) . . . . ? C106 C107 C112 C111 174.2(4) . . . . ? C108 C107 C112 O12 -175.7(4) . . . . ? C106 C107 C112 O12 -1.9(8) . . . . ? O13 C113 C114 C115 178.3(5) . . . . ? C118 C113 C114 C115 0.4(8) . . . . ? C113 C114 C115 C116 0.7(8) . . . . ? C114 C115 C116 C117 -0.8(9) . . . . ? C115 C116 C117 C118 -0.1(8) . . . . ? O13 C113 C118 C117 -178.9(5) . . . . ? C114 C113 C118 C117 -1.3(7) . . . . ? O13 C113 C118 C119 1.4(9) . . . . ? C114 C113 C118 C119 179.0(5) . . . . ? C116 C117 C118 C113 1.2(7) . . . . ? C116 C117 C118 C119 -179.1(4) . . . . ? C113 C118 C119 N17 -5.2(8) . . . . ? C117 C118 C119 N17 175.0(4) . . . . ? N17 C120 C121 N18 -41.8(5) . . . . ? N18 C122 C123 C124 -172.8(5) . . . . ? N18 C122 C123 C128 6.2(7) . . . . ? C128 C123 C124 C125 4.9(7) . . . . ? C122 C123 C124 C125 -176.1(5) . . . . ? C123 C124 C125 C126 -3.6(8) . . . . ? C124 C125 C126 C127 0.7(8) . . . . ? C125 C126 C127 C128 0.9(7) . . . . ? C124 C123 C128 O14 177.2(4) . . . . ? C122 C123 C128 O14 -1.8(7) . . . . ? C124 C123 C128 C127 -3.3(7) . . . . ? C122 C123 C128 C127 177.7(4) . . . . ? C126 C127 C128 O14 -180.0(4) . . . . ? C126 C127 C128 C123 0.5(7) . . . . ? O15 C129 C130 C131 179.2(4) . . . . ? C134 C129 C130 C131 0.0(7) . . . . ? C129 C130 C131 C132 -1.6(7) . . . . ? C130 C131 C132 C133 2.1(7) . . . . ? C130 C131 C132 Cl7 -177.4(4) . . . . ? C131 C132 C133 C134 -0.9(8) . . . . ? Cl7 C132 C133 C134 178.6(4) . . . . ? C132 C133 C134 C129 -0.8(8) . . . . ? C132 C133 C134 C135 -171.8(5) . . . . ? O15 C129 C134 C133 -178.0(4) . . . . ? C130 C129 C134 C133 1.3(7) . . . . ? O15 C129 C134 C135 -7.7(7) . . . . ? C130 C129 C134 C135 171.5(4) . . . . ? C133 C134 C135 N19 177.9(5) . . . . ? C129 C134 C135 N19 7.3(7) . . . . ? N19 C136 C137 C138 177.5(4) . . . . ? C141 C136 C137 C138 -62.3(6) . . . . ? C136 C137 C138 C139 66.1(6) . . . . ? C137 C138 C139 C140 -66.7(7) . . . . ? C138 C139 C140 C141 59.2(6) . . . . ? N19 C136 C141 N20 -47.7(6) . . . . ? C137 C136 C141 N20 -173.6(4) . . . . ? N19 C136 C141 C140 -174.2(5) . . . . ? C137 C136 C141 C140 59.9(7) . . . . ? C139 C140 C141 N20 -179.2(4) . . . . ? C139 C140 C141 C136 -56.0(7) . . . . ? N20 C142 C143 C144 -177.1(5) . . . . ? N20 C142 C143 C148 7.1(8) . . . . ? C148 C143 C144 C145 2.7(8) . . . . ? C142 C143 C144 C145 -173.3(5) . . . . ? C143 C144 C145 C146 -2.2(8) . . . . ? C143 C144 C145 Cl8 -178.3(4) . . . . ? C144 C145 C146 C147 1.5(7) . . . . ? Cl8 C145 C146 C147 177.6(4) . . . . ? C145 C146 C147 C148 -1.3(7) . . . . ? C146 C147 C148 O16 178.9(4) . . . . ? C146 C147 C148 C143 1.8(7) . . . . ? C144 C143 C148 O16 -179.4(5) . . . . ? C142 C143 C148 O16 -3.7(7) . . . . ? C144 C143 C148 C147 -2.4(7) . . . . ? C142 C143 C148 C147 173.3(4) . . . . ? C6 C7 N1 C8 -171.1(5) . . . . ? C6 C7 N1 Ru1 12.8(8) . . . . ? C13 C8 N1 C7 -137.8(5) . . . . ? C9 C8 N1 C7 -20.6(8) . . . . ? C13 C8 N1 Ru1 38.7(5) . . . . ? C9 C8 N1 Ru1 155.8(3) . . . . ? C15 C14 N2 C13 177.6(5) . . . . ? C15 C14 N2 Ru1 1.2(8) . . . . ? C8 C13 N2 C14 -136.4(5) . . . . ? C12 C13 N2 C14 -7.3(8) . . . . ? C8 C13 N2 Ru1 40.5(4) . . . . ? C12 C13 N2 Ru1 169.5(4) . . . . ? C26 C27 N3 C28 174.3(4) . . . . ? C26 C27 N3 Mn1 -1.8(7) . . . . ? C29 C28 N3 C27 153.7(4) . . . . ? C29 C28 N3 Mn1 -29.7(5) . . . . ? O3 Mn1 N3 C27 4.7(4) . . . . ? N4 Mn1 N3 C27 -172.6(4) . . . . ? N9 Mn1 N3 C27 -87.4(4) . . . . ? N10 Mn1 N3 C27 96.3(4) . . . . ? O3 Mn1 N3 C28 -171.4(3) . . . . ? N4 Mn1 N3 C28 11.3(3) . . . . ? N9 Mn1 N3 C28 96.5(3) . . . . ? N10 Mn1 N3 C28 -79.8(3) . . . . ? C31 C30 N4 C29 167.1(5) . . . . ? C31 C30 N4 Mn1 -2.0(7) . . . . ? C28 C29 N4 C30 158.5(5) . . . . ? C28 C29 N4 Mn1 -30.9(5) . . . . ? O4 Mn1 N4 C30 1.4(4) . . . . ? N3 Mn1 N4 C30 -178.5(4) . . . . ? N9 Mn1 N4 C30 90.1(4) . . . . ? N10 Mn1 N4 C30 -91.0(4) . . . . ? O4 Mn1 N4 C29 -168.6(3) . . . . ? N3 Mn1 N4 C29 11.5(3) . . . . ? N9 Mn1 N4 C29 -79.9(3) . . . . ? N10 Mn1 N4 C29 99.0(3) . . . . ? C51 C50 N5 C49 -173.1(4) . . . . ? C51 C50 N5 Ru2 5.8(7) . . . . ? C44 C49 N5 C50 -146.2(5) . . . . ? C48 C49 N5 C50 -22.2(7) . . . . ? C44 C49 N5 Ru2 34.8(4) . . . . ? C48 C49 N5 Ru2 158.8(3) . . . . ? C42 C43 N6 C44 -172.4(4) . . . . ? C42 C43 N6 Ru2 10.1(7) . . . . ? C49 C44 N6 C43 -141.1(5) . . . . ? C45 C44 N6 C43 -16.4(6) . . . . ? C49 C44 N6 Ru2 36.7(4) . . . . ? C45 C44 N6 Ru2 161.4(3) . . . . ? C62 C63 N7 C64 174.4(4) . . . . ? C62 C63 N7 Mn2 -1.0(6) . . . . ? C65 C64 N7 C63 149.9(4) . . . . ? C65 C64 N7 Mn2 -34.2(4) . . . . ? O7 Mn2 N7 C63 3.6(4) . . . . ? N8 Mn2 N7 C63 -174.1(4) . . . . ? N12 Mn2 N7 C63 98.0(4) . . . . ? N11 Mn2 N7 C63 -85.6(4) . . . . ? O7 Mn2 N7 C64 -172.3(3) . . . . ? N8 Mn2 N7 C64 9.9(3) . . . . ? N12 Mn2 N7 C64 -77.9(3) . . . . ? N11 Mn2 N7 C64 98.4(3) . . . . ? C67 C66 N8 C65 171.3(5) . . . . ? C67 C66 N8 Mn2 -5.4(8) . . . . ? C64 C65 N8 C66 140.7(5) . . . . ? C64 C65 N8 Mn2 -42.2(5) . . . . ? O8 Mn2 N8 C66 14.7(4) . . . . ? N7 Mn2 N8 C66 -164.6(4) . . . . ? N12 Mn2 N8 C66 -79.4(4) . . . . ? N11 Mn2 N8 C66 106.7(4) . . . . ? O8 Mn2 N8 C65 -162.3(3) . . . . ? N7 Mn2 N8 C65 18.4(3) . . . . ? N12 Mn2 N8 C65 103.6(3) . . . . ? N11 Mn2 N8 C65 -70.3(3) . . . . ? O3 Mn1 N9 C73 155.9(19) . . . . ? O4 Mn1 N9 C73 58.0(19) . . . . ? N3 Mn1 N9 C73 -113.6(19) . . . . ? N4 Mn1 N9 C73 -30.7(18) . . . . ? O3 Mn1 N10 C74 171.8(8) . . . . ? O4 Mn1 N10 C74 -90.2(8) . . . . ? N3 Mn1 N10 C74 81.4(8) . . . . ? N4 Mn1 N10 C74 -1.6(8) . . . . ? O8 Mn2 N11 C75 -146.8(8) . . . . ? O7 Mn2 N11 C75 -54.0(8) . . . . ? N8 Mn2 N11 C75 119.9(8) . . . . ? N7 Mn2 N11 C75 38.0(8) . . . . ? O8 Mn2 N12 C76 -171.1(17) . . . . ? O7 Mn2 N12 C76 95.8(17) . . . . ? N8 Mn2 N12 C76 -77.8(17) . . . . ? N7 Mn2 N12 C76 4.2(17) . . . . ? C82 C83 N13 C84 -173.7(5) . . . . ? C82 C83 N13 Mn3 9.7(8) . . . . ? C85 C84 N13 C83 -136.4(5) . . . . ? C85 C84 N13 Mn3 40.4(5) . . . . ? O9 Mn3 N13 C83 -17.9(4) . . . . ? N14 Mn3 N13 C83 160.2(4) . . . . ? N21 Mn3 N13 C83 -111.0(4) . . . . ? N24 Mn3 N13 C83 71.2(4) 1_564 . . . ? O9 Mn3 N13 C84 165.2(3) . . . . ? N14 Mn3 N13 C84 -16.7(3) . . . . ? N21 Mn3 N13 C84 72.1(3) . . . . ? N24 Mn3 N13 C84 -105.7(3) 1_564 . . . ? C87 C86 N14 C85 -176.2(4) . . . . ? C87 C86 N14 Mn3 7.1(7) . . . . ? C84 C85 N14 C86 -139.4(4) . . . . ? C84 C85 N14 Mn3 37.7(4) . . . . ? O10 Mn3 N14 C86 -15.7(4) . . . . ? N13 Mn3 N14 C86 163.9(4) . . . . ? N21 Mn3 N14 C86 75.4(4) . . . . ? N24 Mn3 N14 C86 -108.4(4) 1_564 . . . ? O10 Mn3 N14 C85 167.3(3) . . . . ? N13 Mn3 N14 C85 -13.1(3) . . . . ? N21 Mn3 N14 C85 -101.7(3) . . . . ? N24 Mn3 N14 C85 74.5(3) 1_564 . . . ? C98 C99 N15 C100 -173.4(5) . . . . ? C98 C99 N15 Ru3 7.4(7) . . . . ? C101 C100 N15 C99 -16.2(7) . . . . ? C105 C100 N15 C99 -139.4(5) . . . . ? C101 C100 N15 Ru3 163.1(3) . . . . ? C105 C100 N15 Ru3 39.9(4) . . . . ? C107 C106 N16 C105 -175.6(4) . . . . ? C107 C106 N16 Ru3 8.4(6) . . . . ? C100 C105 N16 C106 -137.0(4) . . . . ? C104 C105 N16 C106 -16.1(6) . . . . ? C100 C105 N16 Ru3 39.6(4) . . . . ? C104 C105 N16 Ru3 160.5(3) . . . . ? C118 C119 N17 C120 -175.7(5) . . . . ? C118 C119 N17 Mn4 11.0(6) . . . . ? C121 C120 N17 C119 -148.1(4) . . . . ? C121 C120 N17 Mn4 25.5(5) . . . . ? O13 Mn4 N17 C119 -10.7(4) . . . . ? N18 Mn4 N17 C119 169.4(4) . . . . ? N22 Mn4 N17 C119 79.4(4) . . . . ? N23 Mn4 N17 C119 -101.6(4) . . . . ? O13 Mn4 N17 C120 175.6(4) . . . . ? N18 Mn4 N17 C120 -4.2(3) . . . . ? N22 Mn4 N17 C120 -94.2(4) . . . . ? N23 Mn4 N17 C120 84.8(4) . . . . ? C123 C122 N18 C121 -175.4(4) . . . . ? C123 C122 N18 Mn4 10.7(6) . . . . ? C120 C121 N18 C122 -134.4(5) . . . . ? C120 C121 N18 Mn4 40.2(5) . . . . ? O14 Mn4 N18 C122 -22.4(4) . . . . ? N17 Mn4 N18 C122 154.4(4) . . . . ? N22 Mn4 N18 C122 -116.1(4) . . . . ? N23 Mn4 N18 C122 70.9(4) . . . . ? O14 Mn4 N18 C121 162.9(3) . . . . ? N17 Mn4 N18 C121 -20.3(3) . . . . ? N22 Mn4 N18 C121 69.2(3) . . . . ? N23 Mn4 N18 C121 -103.8(3) . . . . ? C134 C135 N19 C136 -171.3(5) . . . . ? C134 C135 N19 Ru4 7.4(7) . . . . ? C141 C136 N19 C135 -143.7(5) . . . . ? C137 C136 N19 C135 -20.2(7) . . . . ? C141 C136 N19 Ru4 37.4(6) . . . . ? C137 C136 N19 Ru4 160.9(4) . . . . ? C143 C142 N20 C141 -170.0(5) . . . . ? C143 C142 N20 Ru4 6.0(8) . . . . ? C136 C141 N20 C142 -145.3(5) . . . . ? C140 C141 N20 C142 -19.9(7) . . . . ? C136 C141 N20 Ru4 38.2(5) . . . . ? C140 C141 N20 Ru4 163.6(4) . . . . ? Ru4 C151 N23 Mn4 -8(3) . . . . ? O14 Mn4 N23 C151 -165.3(9) . . . . ? O13 Mn4 N23 C151 -71.7(9) . . . . ? N18 Mn4 N23 C151 103.2(9) . . . . ? N17 Mn4 N23 C151 22.0(9) . . . . ? C6 C1 O1 Ru1 -14.9(6) . . . . ? C2 C1 O1 Ru1 167.7(3) . . . . ? C19 C20 O2 Ru1 162.5(3) . . . . ? C15 C20 O2 Ru1 -16.5(6) . . . . ? C26 C21 O3 Mn1 4.3(7) . . . . ? C22 C21 O3 Mn1 -174.0(3) . . . . ? O4 Mn1 O3 C21 173.7(4) . . . . ? N3 Mn1 O3 C21 -6.0(4) . . . . ? N9 Mn1 O3 C21 84.8(4) . . . . ? N10 Mn1 O3 C21 -93.6(4) . . . . ? C35 C36 O4 Mn1 178.6(3) . . . . ? C31 C36 O4 Mn1 8.3(7) . . . . ? O3 Mn1 O4 C36 178.1(4) . . . . ? N4 Mn1 O4 C36 -4.5(4) . . . . ? N9 Mn1 O4 C36 -89.9(4) . . . . ? N10 Mn1 O4 C36 86.2(4) . . . . ? C38 C37 O5 Ru2 172.0(3) . . . . ? C42 C37 O5 Ru2 -7.7(6) . . . . ? C55 C56 O6 Ru2 167.5(3) . . . . ? C51 C56 O6 Ru2 -9.3(6) . . . . ? C62 C57 O7 Mn2 8.2(8) . . . . ? C58 C57 O7 Mn2 -176.0(3) . . . . ? O8 Mn2 O7 C57 173.2(4) . . . . ? N7 Mn2 O7 C57 -7.3(4) . . . . ? N12 Mn2 O7 C57 -92.3(4) . . . . ? N11 Mn2 O7 C57 81.1(4) . . . . ? C67 C72 O8 Mn2 21.0(6) . . . . ? C71 C72 O8 Mn2 -161.2(3) . . . . ? O7 Mn2 O8 C72 160.2(3) . . . . ? N8 Mn2 O8 C72 -22.0(3) . . . . ? N12 Mn2 O8 C72 65.4(3) . . . . ? N11 Mn2 O8 C72 -110.4(3) . . . . ? C78 C77 O9 Mn3 154.2(4) . . . . ? C82 C77 O9 Mn3 -27.8(7) . . . . ? O10 Mn3 O9 C77 -152.2(4) . . . . ? N13 Mn3 O9 C77 27.9(4) . . . . ? N21 Mn3 O9 C77 116.4(4) . . . . ? N24 Mn3 O9 C77 -59.5(4) 1_564 . . . ? C91 C92 O10 Mn3 159.3(4) . . . . ? C87 C92 O10 Mn3 -25.5(7) . . . . ? O9 Mn3 O10 C92 -157.4(4) . . . . ? N14 Mn3 O10 C92 24.6(4) . . . . ? N21 Mn3 O10 C92 -64.1(4) . . . . ? N24 Mn3 O10 C92 113.2(4) 1_564 . . . ? C98 C93 O11 Ru3 -17.2(6) . . . . ? C94 C93 O11 Ru3 165.6(3) . . . . ? C111 C112 O12 Ru3 164.2(3) . . . . ? C107 C112 O12 Ru3 -19.6(7) . . . . ? C118 C113 O13 Mn4 -4.7(7) . . . . ? C114 C113 O13 Mn4 177.6(3) . . . . ? O14 Mn4 O13 C113 -175.4(4) . . . . ? N17 Mn4 O13 C113 7.8(4) . . . . ? N22 Mn4 O13 C113 -81.6(4) . . . . ? N23 Mn4 O13 C113 91.2(4) . . . . ? C123 C128 O14 Mn4 -20.0(6) . . . . ? C127 C128 O14 Mn4 160.5(3) . . . . ? O13 Mn4 O14 C128 -152.1(4) . . . . ? N18 Mn4 O14 C128 27.5(4) . . . . ? N22 Mn4 O14 C128 117.5(4) . . . . ? N23 Mn4 O14 C128 -60.6(4) . . . . ? C134 C129 O15 Ru4 -6.0(6) . . . . ? C130 C129 O15 Ru4 174.7(3) . . . . ? C147 C148 O16 Ru4 170.8(3) . . . . ? C143 C148 O16 Ru4 -12.3(6) . . . . ? C20 O2 Ru1 N2 27.1(4) . . . . ? C20 O2 Ru1 O1 -149.8(3) . . . . ? C20 O2 Ru1 C73 -60.8(4) . . . . ? C20 O2 Ru1 C76 118.7(4) . . . 1_546 ? C14 N2 Ru1 O2 -20.1(5) . . . . ? C13 N2 Ru1 O2 163.0(3) . . . . ? C14 N2 Ru1 N1 160.0(5) . . . . ? C13 N2 Ru1 N1 -16.9(3) . . . . ? C14 N2 Ru1 C73 67.9(5) . . . . ? C13 N2 Ru1 C73 -108.9(4) . . . . ? C14 N2 Ru1 C76 -111.9(5) . . . 1_546 ? C13 N2 Ru1 C76 71.3(4) . . . 1_546 ? C7 N1 Ru1 N2 164.7(4) . . . . ? C8 N1 Ru1 N2 -11.9(3) . . . . ? C7 N1 Ru1 O1 -18.3(4) . . . . ? C8 N1 Ru1 O1 165.0(3) . . . . ? C7 N1 Ru1 C73 -107.6(4) . . . . ? C8 N1 Ru1 C73 75.7(3) . . . . ? C7 N1 Ru1 C76 72.9(4) . . . 1_546 ? C8 N1 Ru1 C76 -103.7(3) . . . 1_546 ? C1 O1 Ru1 O2 -160.2(3) . . . . ? C1 O1 Ru1 N1 20.0(4) . . . . ? C1 O1 Ru1 C73 111.7(4) . . . . ? C1 O1 Ru1 C76 -68.4(4) . . . 1_546 ? C43 N6 Ru2 O5 -21.9(4) . . . . ? C44 N6 Ru2 O5 160.2(3) . . . . ? C43 N6 Ru2 N5 164.2(4) . . . . ? C44 N6 Ru2 N5 -13.7(3) . . . . ? C43 N6 Ru2 C75 -107.6(4) . . . . ? C44 N6 Ru2 C75 74.5(3) . . . . ? C43 N6 Ru2 C74 72.6(4) . . . . ? C44 N6 Ru2 C74 -105.3(3) . . . . ? C56 O6 Ru2 O5 -156.2(3) . . . . ? C56 O6 Ru2 N5 18.3(3) . . . . ? C56 O6 Ru2 C75 -70.2(3) . . . . ? C56 O6 Ru2 C74 109.6(3) . . . . ? C37 O5 Ru2 N6 21.6(3) . . . . ? C37 O5 Ru2 O6 -153.1(3) . . . . ? C37 O5 Ru2 C75 111.6(3) . . . . ? C37 O5 Ru2 C74 -68.1(4) . . . . ? C50 N5 Ru2 N6 169.0(4) . . . . ? C49 N5 Ru2 N6 -12.0(3) . . . . ? C50 N5 Ru2 O6 -16.8(4) . . . . ? C49 N5 Ru2 O6 162.3(3) . . . . ? C50 N5 Ru2 C75 78.7(4) . . . . ? C49 N5 Ru2 C75 -102.3(3) . . . . ? C50 N5 Ru2 C74 -101.6(4) . . . . ? C49 N5 Ru2 C74 77.4(3) . . . . ? C112 O12 Ru3 C149 -60.9(4) . . . . ? C112 O12 Ru3 N16 25.6(4) . . . . ? C112 O12 Ru3 O11 -152.2(4) . . . . ? C112 O12 Ru3 C150 119.1(4) . . . . ? C99 N15 Ru3 C149 -108.9(4) . . . . ? C100 N15 Ru3 C149 71.8(3) . . . . ? C99 N15 Ru3 N16 165.0(4) . . . . ? C100 N15 Ru3 N16 -14.4(3) . . . . ? C99 N15 Ru3 O11 -17.4(4) . . . . ? C100 N15 Ru3 O11 163.2(3) . . . . ? C99 N15 Ru3 C150 71.4(4) . . . . ? C100 N15 Ru3 C150 -108.0(3) . . . . ? C106 N16 Ru3 O12 -21.0(4) . . . . ? C105 N16 Ru3 O12 162.6(3) . . . . ? C106 N16 Ru3 N15 161.2(4) . . . . ? C105 N16 Ru3 N15 -15.2(3) . . . . ? C106 N16 Ru3 C149 68.8(4) . . . . ? C105 N16 Ru3 C149 -107.6(3) . . . . ? C106 N16 Ru3 C150 -109.4(4) . . . . ? C105 N16 Ru3 C150 74.2(3) . . . . ? C93 O11 Ru3 O12 -154.8(3) . . . . ? C93 O11 Ru3 N15 23.3(4) . . . . ? C93 O11 Ru3 C149 115.3(4) . . . . ? C93 O11 Ru3 C150 -66.5(4) . . . . ? C135 N19 Ru4 N20 167.4(4) . . . . ? C136 N19 Ru4 N20 -13.7(4) . . . . ? C135 N19 Ru4 O15 -15.1(4) . . . . ? C136 N19 Ru4 O15 163.7(4) . . . . ? C135 N19 Ru4 C152 77.4(4) . . . . ? C136 N19 Ru4 C152 -103.8(4) . . . . ? C135 N19 Ru4 C151 -102.9(4) . . . . ? C136 N19 Ru4 C151 75.9(4) . . . . ? C148 O16 Ru4 N20 18.4(4) . . . . ? C148 O16 Ru4 O15 -159.5(4) . . . . ? C148 O16 Ru4 C152 108.2(4) . . . . ? C148 O16 Ru4 C151 -71.5(4) . . . . ? C142 N20 Ru4 N19 169.8(5) . . . . ? C141 N20 Ru4 N19 -13.8(3) . . . . ? C142 N20 Ru4 O16 -15.0(5) . . . . ? C141 N20 Ru4 O16 161.4(3) . . . . ? C142 N20 Ru4 C152 -101.3(5) . . . . ? C141 N20 Ru4 C152 75.2(3) . . . . ? C142 N20 Ru4 C151 78.9(5) . . . . ? C141 N20 Ru4 C151 -104.6(3) . . . . ? C129 O15 Ru4 N19 14.5(4) . . . . ? C129 O15 Ru4 O16 -161.0(4) . . . . ? C129 O15 Ru4 C152 -74.6(4) . . . . ? C129 O15 Ru4 C151 105.2(4) . . . . ? N23 C151 Ru4 N19 47(2) . . . . ? N23 C151 Ru4 O16 -139(2) . . . . ? N23 C151 Ru4 N20 130(2) . . . . ? N23 C151 Ru4 O15 -45(2) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.486 _refine_diff_density_min -0.465 _refine_diff_density_rms 0.103 _database_code_depnum_ccdc_archive 'CCDC 959742'