# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2001 data_js9929 _database_code_CSD 152817 _journal_coden_Cambridge 440 loop_ _publ_author_name 'Bhaskar G. Maiya' 'Nick Bampos' 'A. Asok Kumar' 'Neil Feeder' 'Jeremy K. M. Sanders' _publ_contact_author_name 'Dr Nick Bampos' _publ_contact_author_address ; Dr Nick Bampos Department of Chemistry University of Cambridge Lensfield Rod Cambridge CB2 1EW UNITED KINGDOM ; _publ_contact_author_email 'NB10013@CAM.AC.UK' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C89 H111 N5 O3 Ru' _chemical_formula_weight 1399.90 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.342(2) _cell_length_b 16.113(2) _cell_length_c 25.563(2) _cell_angle_alpha 80.02(1) _cell_angle_beta 77.70(1) _cell_angle_gamma 69.65(1) _cell_volume 5004.6(10) _cell_formula_units_Z 2 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.929 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1496 _exptl_absorpt_coefficient_mu 0.197 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.9617 _exptl_absorpt_correction_T_max 0.9806 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 180(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 'Nonius Kappa CCD' _diffrn_measurement_method 'Thin-slice /w and /f scans' _diffrn_standards_number 0 _diffrn_reflns_number 40502 _diffrn_reflns_av_R_equivalents 0.0508 _diffrn_reflns_av_sigmaI/netI 0.0813 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 3.52 _diffrn_reflns_theta_max 27.51 _reflns_number_total 22773 _reflns_number_gt 15643 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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. ; _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^)+(0.1545P)^2^+4.7911P] 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_number_reflns 22773 _refine_ls_number_parameters 922 _refine_ls_number_restraints 72 _refine_ls_R_factor_all 0.1153 _refine_ls_R_factor_gt 0.0779 _refine_ls_wR_factor_ref 0.2640 _refine_ls_wR_factor_gt 0.2352 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.059 _refine_ls_shift/su_max 0.039 _refine_ls_shift/su_mean 0.001 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 Ru1 Ru 0.53724(2) 0.212512(19) 0.761933(12) 0.02479(12) Uani 1 1 d . . . O1 O 0.9033(3) 0.1031(2) 0.51735(12) 0.0506(9) Uani 1 1 d . . . H100 H 0.9446 0.0747 0.4920 0.076 Uiso 1 1 calc R . . O2 O 0.9500(3) -0.0313(2) 0.56430(13) 0.0479(8) Uani 1 1 d . . . O3 O 0.3559(3) 0.2851(3) 0.84939(14) 0.0593(10) Uani 1 1 d . . . N1 N 0.5770(3) 0.3282(2) 0.74543(13) 0.0276(7) Uani 1 1 d . . . N2 N 0.4334(3) 0.2613(2) 0.70675(12) 0.0277(7) Uani 1 1 d . . . N3 N 0.5061(3) 0.0936(2) 0.77483(13) 0.0273(7) Uani 1 1 d . . . N4 N 0.6485(2) 0.1610(2) 0.81368(12) 0.0262(7) Uani 1 1 d . . . C1 C 0.5309(3) 0.4028(3) 0.71222(15) 0.0293(8) Uani 1 1 d . . . C2 C 0.4519(3) 0.4112(3) 0.68124(15) 0.0314(9) Uani 1 1 d . . . C3 C 0.4070(3) 0.3448(3) 0.67902(15) 0.0291(8) Uani 1 1 d . . . C4 C 0.3288(3) 0.3524(3) 0.64548(16) 0.0343(9) Uani 1 1 d . . . H4 H 0.2972 0.4032 0.6221 0.041 Uiso 1 1 calc R . . C5 C 0.3091(3) 0.2742(3) 0.65355(17) 0.0344(9) Uani 1 1 d . . . H5 H 0.2606 0.2599 0.6370 0.041 Uiso 1 1 calc R . . C6 C 0.3749(3) 0.2162(3) 0.69185(15) 0.0287(8) Uani 1 1 d . . . C7 C 0.3774(3) 0.1290(3) 0.71181(16) 0.0315(9) Uani 1 1 d . . . C8 C 0.4374(3) 0.0727(3) 0.74978(16) 0.0311(8) Uani 1 1 d . . . C9 C 0.4414(4) -0.0177(3) 0.76824(18) 0.0376(10) Uani 1 1 d . . . H9 H 0.4024 -0.0491 0.7571 0.045 Uiso 1 1 calc R . . C10 C 0.5098(4) -0.0500(3) 0.80395(18) 0.0366(9) Uani 1 1 d . . . H10 H 0.5278 -0.1081 0.8228 0.044 Uiso 1 1 calc R . . C11 C 0.5512(3) 0.0196(3) 0.80864(16) 0.0308(8) Uani 1 1 d . . . C12 C 0.6285(3) 0.0119(3) 0.84039(16) 0.0302(8) Uani 1 1 d . . . C13 C 0.6731(3) 0.0780(3) 0.84221(15) 0.0279(8) Uani 1 1 d . . . C14 C 0.7499(3) 0.0710(3) 0.87692(16) 0.0331(9) Uani 1 1 d . . . H14 H 0.7805 0.0207 0.9008 0.040 Uiso 1 1 calc R . . C15 C 0.7692(3) 0.1488(3) 0.86887(16) 0.0327(9) Uani 1 1 d . . . H15 H 0.8160 0.1636 0.8862 0.039 Uiso 1 1 calc R . . C16 C 0.7063(3) 0.2063(3) 0.82909(15) 0.0284(8) Uani 1 1 d . . . C17 C 0.7054(3) 0.2930(3) 0.80892(16) 0.0299(8) Uani 1 1 d . . . C18 C 0.6457(3) 0.3488(3) 0.76992(16) 0.0308(8) Uani 1 1 d . . . C19 C 0.6445(4) 0.4385(3) 0.75088(18) 0.0378(10) Uani 1 1 d . . . H19 H 0.6857 0.4689 0.7611 0.045 Uiso 1 1 calc R . . C20 C 0.5739(4) 0.4715(3) 0.71573(18) 0.0369(9) Uani 1 1 d . . . H20 H 0.5561 0.5295 0.6968 0.044 Uiso 1 1 calc R . . C21 C 0.4135(3) 0.4977(3) 0.64610(16) 0.0327(9) Uani 1 1 d . . . C22 C 0.4863(4) 0.5252(3) 0.60556(17) 0.0374(10) Uani 1 1 d . . . H22 H 0.5607 0.4901 0.6007 0.045 Uiso 1 1 calc R . . C23 C 0.4516(4) 0.6042(3) 0.57170(17) 0.0403(10) Uani 1 1 d . . . C24 C 0.3419(4) 0.6525(3) 0.57943(19) 0.0465(11) Uani 1 1 d . . . H24 H 0.3172 0.7057 0.5564 0.056 Uiso 1 1 calc R . . C25 C 0.2659(4) 0.6266(3) 0.6193(2) 0.0456(11) Uani 1 1 d . A . C26 C 0.3042(4) 0.5491(3) 0.65255(18) 0.0394(10) Uani 1 1 d . . . H26 H 0.2547 0.5304 0.6806 0.047 Uiso 1 1 calc R . . C27 C 0.1450(4) 0.6807(3) 0.6248(2) 0.0629(15) Uani 1 1 d D . . C28 C 0.1188(11) 0.7711(6) 0.5960(5) 0.0756(9) Uiso 0.50 1 d PD A 1 H28A H 0.0421 0.8041 0.6072 0.113 Uiso 0.50 1 calc PR A 1 H28B H 0.1329 0.7673 0.5571 0.113 Uiso 0.50 1 calc PR A 1 H28C H 0.1639 0.8021 0.6045 0.113 Uiso 0.50 1 calc PR A 1 C29 C 0.0915(11) 0.6230(7) 0.6082(5) 0.0756(9) Uiso 0.50 1 d PD A 1 H29A H 0.0168 0.6362 0.6275 0.113 Uiso 0.50 1 calc PR A 1 H29B H 0.1319 0.5601 0.6171 0.113 Uiso 0.50 1 calc PR A 1 H29C H 0.0911 0.6351 0.5694 0.113 Uiso 0.50 1 calc PR A 1 C30 C 0.1012(11) 0.6886(8) 0.6861(3) 0.0756(9) Uiso 0.50 1 d PD A 1 H30A H 0.1405 0.7189 0.7001 0.113 Uiso 0.50 1 calc PR A 1 H30B H 0.1120 0.6289 0.7055 0.113 Uiso 0.50 1 calc PR A 1 H30C H 0.0238 0.7227 0.6912 0.113 Uiso 0.50 1 calc PR A 1 C29' C 0.1093(11) 0.6814(8) 0.5705(4) 0.0756(9) Uiso 0.50 1 d PD A 2 H29D H 0.0322 0.7156 0.5722 0.113 Uiso 0.50 1 calc PR A 2 H29E H 0.1216 0.6201 0.5641 0.113 Uiso 0.50 1 calc PR A 2 H29F H 0.1518 0.7088 0.5411 0.113 Uiso 0.50 1 calc PR A 2 C28' C 0.1301(11) 0.7780(6) 0.6295(5) 0.0756(9) Uiso 0.50 1 d PD A 2 H28D H 0.1770 0.7999 0.5995 0.113 Uiso 0.50 1 calc PR A 2 H28E H 0.1495 0.7821 0.6636 0.113 Uiso 0.50 1 calc PR A 2 H28F H 0.0543 0.8142 0.6284 0.113 Uiso 0.50 1 calc PR A 2 C30' C 0.0711(10) 0.6461(8) 0.6687(4) 0.0756(9) Uiso 0.50 1 d PD A 2 H30D H 0.0950 0.6402 0.7033 0.113 Uiso 0.50 1 calc PR A 2 H30E H 0.0730 0.5878 0.6615 0.113 Uiso 0.50 1 calc PR A 2 H30F H -0.0030 0.6876 0.6702 0.113 Uiso 0.50 1 calc PR A 2 C31 C 0.5342(5) 0.6362(3) 0.5290(2) 0.0532(13) Uani 1 1 d . . . C32 C 0.4797(6) 0.6977(5) 0.4820(3) 0.104(3) Uani 1 1 d . . . H32A H 0.4321 0.7547 0.4947 0.155 Uiso 1 1 calc R . . H32B H 0.4369 0.6692 0.4692 0.155 Uiso 1 1 calc R . . H32C H 0.5357 0.7083 0.4525 0.155 Uiso 1 1 calc R . . C33 C 0.5821(7) 0.6859(6) 0.5563(3) 0.105(3) Uani 1 1 d . . . H33A H 0.6127 0.6475 0.5871 0.158 Uiso 1 1 calc R . . H33B H 0.5253 0.7395 0.5689 0.158 Uiso 1 1 calc R . . H33C H 0.6394 0.7030 0.5307 0.158 Uiso 1 1 calc R . . C34 C 0.6261(5) 0.5580(4) 0.5042(2) 0.0634(15) Uani 1 1 d . . . H34A H 0.6764 0.5811 0.4768 0.095 Uiso 1 1 calc R . . H34B H 0.5956 0.5240 0.4875 0.095 Uiso 1 1 calc R . . H34C H 0.6651 0.5193 0.5325 0.095 Uiso 1 1 calc R . . C35 C 0.3055(3) 0.0940(3) 0.68988(17) 0.0330(9) Uani 1 1 d . . . C36 C 0.3258(4) 0.0801(3) 0.63566(18) 0.0386(10) Uani 1 1 d . . . H36 H 0.3878 0.0900 0.6129 0.046 Uiso 1 1 calc R . . C37 C 0.2571(4) 0.0522(3) 0.61455(19) 0.0420(10) Uani 1 1 d . B . C38 C 0.1663(4) 0.0388(3) 0.64876(19) 0.0428(11) Uani 1 1 d . . . H38 H 0.1178 0.0212 0.6343 0.051 Uiso 1 1 calc R . . C39 C 0.1441(3) 0.0502(3) 0.70319(19) 0.0401(10) Uani 1 1 d . . . C40 C 0.2146(3) 0.0782(3) 0.72357(18) 0.0357(9) Uani 1 1 d . . . H40 H 0.2010 0.0865 0.7606 0.043 Uiso 1 1 calc R . . C41 C 0.2801(4) 0.0372(4) 0.5545(2) 0.0606(15) Uani 1 1 d D . . C42 C 0.3692(8) 0.0723(8) 0.5216(6) 0.0756(9) Uiso 0.50 1 d PD B 1 H42A H 0.3820 0.0592 0.4842 0.113 Uiso 0.50 1 calc PR B 1 H42B H 0.4361 0.0435 0.5369 0.113 Uiso 0.50 1 calc PR B 1 H42C H 0.3470 0.1369 0.5225 0.113 Uiso 0.50 1 calc PR B 1 C43 C 0.1754(7) 0.0910(8) 0.5294(5) 0.0756(9) Uiso 0.50 1 d PD B 1 H43A H 0.1922 0.0907 0.4902 0.113 Uiso 0.50 1 calc PR B 1 H43B H 0.1496 0.1525 0.5383 0.113 Uiso 0.50 1 calc PR B 1 H43C H 0.1190 0.0634 0.5441 0.113 Uiso 0.50 1 calc PR B 1 C44 C 0.3069(10) -0.0589(5) 0.5465(6) 0.0756(9) Uiso 0.50 1 d PD B 1 H44A H 0.2429 -0.0776 0.5604 0.113 Uiso 0.50 1 calc PR B 1 H44B H 0.3662 -0.0957 0.5658 0.113 Uiso 0.50 1 calc PR B 1 H44C H 0.3291 -0.0660 0.5080 0.113 Uiso 0.50 1 calc PR B 1 C42' C 0.3282(9) 0.1051(7) 0.5195(6) 0.0756(9) Uiso 0.50 1 d PD B 2 H42D H 0.3289 0.1016 0.4815 0.113 Uiso 0.50 1 calc PR B 2 H42E H 0.4024 0.0923 0.5255 0.113 Uiso 0.50 1 calc PR B 2 H42F H 0.2842 0.1650 0.5288 0.113 Uiso 0.50 1 calc PR B 2 C43' C 0.1834(8) 0.0365(8) 0.5339(5) 0.0756(9) Uiso 0.50 1 d PD B 2 H43D H 0.1681 -0.0191 0.5481 0.113 Uiso 0.50 1 calc PR B 2 H43E H 0.1982 0.0411 0.4945 0.113 Uiso 0.50 1 calc PR B 2 H43F H 0.1205 0.0871 0.5457 0.113 Uiso 0.50 1 calc PR B 2 C44' C 0.3661(9) -0.0565(6) 0.5515(6) 0.0756(9) Uiso 0.50 1 d PD B 2 H44D H 0.3364 -0.1007 0.5745 0.113 Uiso 0.50 1 calc PR B 2 H44E H 0.4310 -0.0571 0.5640 0.113 Uiso 0.50 1 calc PR B 2 H44F H 0.3853 -0.0710 0.5143 0.113 Uiso 0.50 1 calc PR B 2 C45 C 0.0412(4) 0.0379(4) 0.7390(2) 0.0473(12) Uani 1 1 d . . . C46 C -0.0565(4) 0.1196(4) 0.7249(3) 0.0607(15) Uani 1 1 d . . . H46A H -0.0480 0.1737 0.7332 0.091 Uiso 1 1 calc R . . H46B H -0.1237 0.1120 0.7462 0.091 Uiso 1 1 calc R . . H46C H -0.0596 0.1248 0.6865 0.091 Uiso 1 1 calc R . . C47 C 0.0247(5) -0.0465(4) 0.7284(3) 0.0653(16) Uani 1 1 d . . . H47A H 0.0267 -0.0454 0.6898 0.098 Uiso 1 1 calc R . . H47B H -0.0458 -0.0494 0.7481 0.098 Uiso 1 1 calc R . . H47C H 0.0824 -0.0988 0.7406 0.098 Uiso 1 1 calc R . . C48 C 0.0475(5) 0.0306(6) 0.7991(2) 0.079(2) Uani 1 1 d . . . H48A H 0.1136 -0.0171 0.8071 0.118 Uiso 1 1 calc R . . H48B H -0.0159 0.0171 0.8209 0.118 Uiso 1 1 calc R . . H48C H 0.0489 0.0871 0.8076 0.118 Uiso 1 1 calc R . . C49 C 0.6695(3) -0.0750(3) 0.87371(16) 0.0313(8) Uani 1 1 d . . . C50 C 0.6001(3) -0.1032(3) 0.91674(17) 0.0348(9) Uani 1 1 d . . . H50 H 0.5267 -0.0666 0.9246 0.042 Uiso 1 1 calc R . . C51 C 0.6367(4) -0.1837(3) 0.94814(17) 0.0369(9) Uani 1 1 d . . . C52 C 0.7447(4) -0.2355(3) 0.93606(18) 0.0387(10) Uani 1 1 d . . . H52 H 0.7706 -0.2906 0.9574 0.046 Uiso 1 1 calc R . . C53 C 0.8163(4) -0.2093(3) 0.89353(17) 0.0362(9) Uani 1 1 d . . . C54 C 0.7766(3) -0.1292(3) 0.86274(17) 0.0352(9) Uani 1 1 d . . . H54 H 0.8239 -0.1107 0.8333 0.042 Uiso 1 1 calc R . . C55 C 0.5581(4) -0.2109(3) 0.9954(2) 0.0518(13) Uani 1 1 d . . . C56 C 0.4601(7) -0.2140(7) 0.9735(4) 0.114(3) Uani 1 1 d . . . H56A H 0.4837 -0.2632 0.9512 0.171 Uiso 1 1 calc R . . H56B H 0.4300 -0.1577 0.9517 0.171 Uiso 1 1 calc R . . H56C H 0.4044 -0.2229 1.0037 0.171 Uiso 1 1 calc R . . C57 C 0.5204(6) -0.1440(4) 1.0368(3) 0.083(2) Uani 1 1 d . . . H57A H 0.4827 -0.1679 1.0699 0.124 Uiso 1 1 calc R . . H57B H 0.4710 -0.0880 1.0223 0.124 Uiso 1 1 calc R . . H57C H 0.5834 -0.1332 1.0446 0.124 Uiso 1 1 calc R . . C58 C 0.6116(6) -0.3028(4) 1.0245(2) 0.0696(18) Uani 1 1 d . . . H58A H 0.5574 -0.3197 1.0526 0.104 Uiso 1 1 calc R . . H58B H 0.6703 -0.3002 1.0410 0.104 Uiso 1 1 calc R . . H58C H 0.6411 -0.3470 0.9985 0.104 Uiso 1 1 calc R . . C59 C 0.9370(4) -0.2651(3) 0.8801(2) 0.0515(13) Uani 1 1 d . . . C60 C 0.9629(5) -0.2838(5) 0.8208(3) 0.080(2) Uani 1 1 d . . . H60A H 0.9204 -0.3196 0.8156 0.120 Uiso 1 1 calc R . . H60B H 1.0403 -0.3164 0.8116 0.120 Uiso 1 1 calc R . . H60C H 0.9446 -0.2273 0.7976 0.120 Uiso 1 1 calc R . . C61 C 1.0069(5) -0.2116(5) 0.8887(3) 0.081(2) Uani 1 1 d . . . H61A H 1.0014 -0.1608 0.8608 0.122 Uiso 1 1 calc R . . H61B H 1.0827 -0.2500 0.8864 0.122 Uiso 1 1 calc R . . H61C H 0.9812 -0.1900 0.9243 0.122 Uiso 1 1 calc R . . C62 C 0.9662(5) -0.3531(4) 0.9160(3) 0.079(2) Uani 1 1 d . . . H62A H 0.9462 -0.3416 0.9539 0.119 Uiso 1 1 calc R . . H62B H 1.0443 -0.3839 0.9079 0.119 Uiso 1 1 calc R . . H62C H 0.9267 -0.3903 0.9093 0.119 Uiso 1 1 calc R . . C63 C 0.7725(3) 0.3300(3) 0.83324(17) 0.0320(9) Uani 1 1 d . . . C64 C 0.7398(3) 0.3507(3) 0.88573(17) 0.0365(9) Uani 1 1 d . . . H64 H 0.6748 0.3422 0.9058 0.044 Uiso 1 1 calc R . . C65 C 0.8000(4) 0.3839(3) 0.90991(19) 0.0414(10) Uani 1 1 d . . . C66 C 0.8952(3) 0.3957(3) 0.87932(19) 0.0403(10) Uani 1 1 d . . . H66 H 0.9370 0.4185 0.8953 0.048 Uiso 1 1 calc R . . C67 C 0.9309(3) 0.3754(3) 0.82668(19) 0.0388(10) Uani 1 1 d . C . C68 C 0.8681(3) 0.3426(3) 0.80366(18) 0.0373(9) Uani 1 1 d . . . H68 H 0.8906 0.3286 0.7675 0.045 Uiso 1 1 calc R . . C69 C 0.7630(4) 0.4034(4) 0.9695(2) 0.0524(13) Uani 1 1 d . . . C70 C 0.6398(5) 0.4516(5) 0.9811(3) 0.083(2) Uani 1 1 d . . . H70A H 0.6205 0.5051 0.9555 0.125 Uiso 1 1 calc R . . H70B H 0.6194 0.4686 1.0179 0.125 Uiso 1 1 calc R . . H70C H 0.6011 0.4117 0.9774 0.125 Uiso 1 1 calc R . . C71 C 0.7883(6) 0.3146(5) 1.0055(3) 0.081(2) Uani 1 1 d . . . H71A H 0.7548 0.2760 0.9950 0.121 Uiso 1 1 calc R . . H71B H 0.7595 0.3254 1.0432 0.121 Uiso 1 1 calc R . . H71C H 0.8670 0.2854 1.0013 0.121 Uiso 1 1 calc R . . C72 C 0.8185(5) 0.4626(5) 0.9843(2) 0.0749(19) Uani 1 1 d . . . H72A H 0.8953 0.4291 0.9846 0.112 Uiso 1 1 calc R . . H72B H 0.7839 0.4815 1.0201 0.112 Uiso 1 1 calc R . . H72C H 0.8117 0.5151 0.9577 0.112 Uiso 1 1 calc R . . C73 C 1.0370(4) 0.3858(3) 0.7937(2) 0.0513(13) Uani 1 1 d D . . C74 C 1.0156(7) 0.4497(5) 0.7437(3) 0.0756(9) Uiso 0.75 1 d PD C 1 H74A H 0.9721 0.5092 0.7539 0.113 Uiso 0.75 1 calc PR C 1 H74B H 0.9761 0.4296 0.7230 0.113 Uiso 0.75 1 calc PR C 1 H74C H 1.0846 0.4517 0.7217 0.113 Uiso 0.75 1 calc PR C 1 C75 C 1.0936(8) 0.4216(6) 0.8271(3) 0.0756(9) Uiso 0.75 1 d PD C 1 H75A H 1.1614 0.4274 0.8054 0.113 Uiso 0.75 1 calc PR C 1 H75B H 1.1095 0.3801 0.8594 0.113 Uiso 0.75 1 calc PR C 1 H75C H 1.0459 0.4800 0.8376 0.113 Uiso 0.75 1 calc PR C 1 C76 C 1.1140(8) 0.2954(5) 0.7791(4) 0.0756(9) Uiso 0.75 1 d PD C 1 H76A H 1.1868 0.2993 0.7654 0.113 Uiso 0.75 1 calc PR C 1 H76B H 1.0887 0.2764 0.7513 0.113 Uiso 0.75 1 calc PR C 1 H76C H 1.1162 0.2519 0.8112 0.113 Uiso 0.75 1 calc PR C 1 C74' C 1.027(2) 0.4097(14) 0.7329(5) 0.0756(9) Uiso 0.25 1 d PD C 2 H74D H 0.9769 0.4702 0.7273 0.113 Uiso 0.25 1 calc PR C 2 H74E H 1.0003 0.3675 0.7216 0.113 Uiso 0.25 1 calc PR C 2 H74F H 1.0987 0.4065 0.7117 0.113 Uiso 0.25 1 calc PR C 2 C75' C 1.077(2) 0.4530(12) 0.8096(9) 0.0756(9) Uiso 0.25 1 d PD C 2 H75D H 1.0236 0.5125 0.8050 0.113 Uiso 0.25 1 calc PR C 2 H75E H 1.1462 0.4522 0.7868 0.113 Uiso 0.25 1 calc PR C 2 H75F H 1.0868 0.4380 0.8474 0.113 Uiso 0.25 1 calc PR C 2 C76' C 1.1247(19) 0.2936(9) 0.7973(10) 0.0756(9) Uiso 0.25 1 d PD C 2 H76D H 1.1929 0.2972 0.7749 0.113 Uiso 0.25 1 calc PR C 2 H76E H 1.1015 0.2505 0.7844 0.113 Uiso 0.25 1 calc PR C 2 H76F H 1.1356 0.2746 0.8348 0.113 Uiso 0.25 1 calc PR C 2 N5 N 0.6630(3) 0.1578(2) 0.69437(13) 0.0274(7) Uani 1 1 d . . . C77 C 0.6796(3) 0.2093(3) 0.64837(17) 0.0373(10) Uani 1 1 d . . . H77 H 0.6390 0.2709 0.6464 0.045 Uiso 1 1 calc R . . C78 C 0.7530(4) 0.1767(3) 0.60374(17) 0.0393(10) Uani 1 1 d . . . H78 H 0.7626 0.2155 0.5719 0.047 Uiso 1 1 calc R . . C79 C 0.8122(3) 0.0873(3) 0.60597(15) 0.0306(8) Uani 1 1 d . . . C80 C 0.7957(3) 0.0334(3) 0.65292(16) 0.0339(9) Uani 1 1 d . . . H80 H 0.8353 -0.0285 0.6556 0.041 Uiso 1 1 calc R . . C81 C 0.7212(3) 0.0702(3) 0.69597(16) 0.0335(9) Uani 1 1 d . . . H81 H 0.7103 0.0324 0.7281 0.040 Uiso 1 1 calc R . . C82 C 0.8951(3) 0.0490(3) 0.55955(16) 0.0336(9) Uani 1 1 d . . . C83 C 0.4264(3) 0.2578(3) 0.81644(16) 0.0317(9) Uani 1 1 d . . . C100 C 0.332(2) 0.3237(15) 0.1842(7) 0.0878(18) Uiso 0.30 1 d PD D 1 H10A H 0.3094 0.3797 0.1609 0.132 Uiso 0.30 1 calc PR D 1 H10B H 0.3035 0.2806 0.1748 0.132 Uiso 0.30 1 calc PR D 1 H10C H 0.4111 0.2999 0.1792 0.132 Uiso 0.30 1 calc PR D 1 C101 C 0.289(2) 0.3399(12) 0.2407(6) 0.0878(18) Uiso 0.30 1 d PD D 1 H10D H 0.3327 0.3687 0.2533 0.105 Uiso 0.30 1 calc PR D 1 H10E H 0.2134 0.3809 0.2437 0.105 Uiso 0.30 1 calc PR D 1 C102 C 0.292(2) 0.2571(12) 0.2747(6) 0.0878(18) Uiso 0.30 1 d PD D 1 H10F H 0.3650 0.2132 0.2679 0.105 Uiso 0.30 1 calc PR D 1 H10G H 0.2398 0.2326 0.2654 0.105 Uiso 0.30 1 calc PR D 1 C103 C 0.263(2) 0.2706(11) 0.3318(6) 0.0878(18) Uiso 0.30 1 d PD D 1 H10H H 0.1947 0.3205 0.3378 0.105 Uiso 0.30 1 calc PR D 1 H10I H 0.3208 0.2866 0.3425 0.105 Uiso 0.30 1 calc PR D 1 C104 C 0.2511(16) 0.1894(13) 0.3652(7) 0.0878(18) Uiso 0.30 1 d PD D 1 H10J H 0.1958 0.1716 0.3538 0.105 Uiso 0.30 1 calc PR D 1 H10K H 0.2271 0.2007 0.4035 0.105 Uiso 0.30 1 calc PR D 1 C105 C 0.3572(19) 0.1174(13) 0.3587(10) 0.0878(18) Uiso 0.30 1 d PD D 1 H10L H 0.3754 0.1008 0.3219 0.132 Uiso 0.30 1 calc PR D 1 H10M H 0.3529 0.0655 0.3844 0.132 Uiso 0.30 1 calc PR D 1 H10N H 0.4133 0.1384 0.3657 0.132 Uiso 0.30 1 calc PR D 1 C200 C 0.310(4) 0.377(2) 0.1587(10) 0.0878(18) Uiso 0.20 1 d PD E 2 H20A H 0.3764 0.3900 0.1410 0.132 Uiso 0.20 1 calc PR E 2 H20B H 0.2468 0.4282 0.1513 0.132 Uiso 0.20 1 calc PR E 2 H20C H 0.3073 0.3248 0.1448 0.132 Uiso 0.20 1 calc PR E 2 C201 C 0.309(3) 0.3583(17) 0.2169(10) 0.0878(18) Uiso 0.20 1 d PD E 2 H20D H 0.3795 0.3561 0.2248 0.105 Uiso 0.20 1 calc PR E 2 H20E H 0.2516 0.4071 0.2352 0.105 Uiso 0.20 1 calc PR E 2 C202 C 0.290(3) 0.2745(19) 0.2381(10) 0.0878(18) Uiso 0.20 1 d PD E 2 H20F H 0.3287 0.2302 0.2121 0.105 Uiso 0.20 1 calc PR E 2 H20G H 0.2115 0.2833 0.2427 0.105 Uiso 0.20 1 calc PR E 2 C203 C 0.327(3) 0.240(2) 0.2898(11) 0.0878(18) Uiso 0.20 1 d PD E 2 H20H H 0.3050 0.2899 0.3124 0.105 Uiso 0.20 1 calc PR E 2 H20I H 0.4071 0.2155 0.2838 0.105 Uiso 0.20 1 calc PR E 2 C204 C 0.281(3) 0.171(2) 0.3178(11) 0.0878(18) Uiso 0.20 1 d PD E 2 H20J H 0.3042 0.1208 0.2958 0.105 Uiso 0.20 1 calc PR E 2 H20K H 0.2006 0.1955 0.3233 0.105 Uiso 0.20 1 calc PR E 2 C205 C 0.318(3) 0.140(2) 0.3703(11) 0.0878(18) Uiso 0.20 1 d PD E 2 H20L H 0.2712 0.1076 0.3934 0.132 Uiso 0.20 1 calc PR E 2 H20M H 0.3136 0.1908 0.3876 0.132 Uiso 0.20 1 calc PR E 2 H20N H 0.3928 0.0997 0.3649 0.132 Uiso 0.20 1 calc PR E 2 C300 C 0.367(3) 0.8030(18) 0.6827(9) 0.0878(18) Uiso 0.25 1 d PD F 3 H30G H 0.4375 0.7639 0.6663 0.132 Uiso 0.25 1 calc PR F 3 H30H H 0.3670 0.8649 0.6756 0.132 Uiso 0.25 1 calc PR F 3 H30I H 0.3093 0.7973 0.6672 0.132 Uiso 0.25 1 calc PR F 3 C301 C 0.351(2) 0.7779(14) 0.7401(8) 0.0878(18) Uiso 0.25 1 d PD F 3 H30J H 0.2950 0.8280 0.7581 0.105 Uiso 0.25 1 calc PR F 3 H30K H 0.4190 0.7653 0.7539 0.105 Uiso 0.25 1 calc PR F 3 C302 C 0.315(2) 0.6988(16) 0.7531(9) 0.0878(18) Uiso 0.25 1 d PD F 3 H30L H 0.3375 0.6650 0.7214 0.105 Uiso 0.25 1 calc PR F 3 H30M H 0.2354 0.7171 0.7628 0.105 Uiso 0.25 1 calc PR F 3 C303 C 0.366(2) 0.6426(15) 0.7986(10) 0.0878(18) Uiso 0.25 1 d PD F 3 H30N H 0.3563 0.6797 0.8275 0.105 Uiso 0.25 1 calc PR F 3 H30O H 0.4444 0.6147 0.7866 0.105 Uiso 0.25 1 calc PR F 3 C304 C 0.3148(19) 0.5728(15) 0.8196(11) 0.0878(18) Uiso 0.25 1 d PD F 3 H30P H 0.3055 0.5465 0.7894 0.105 Uiso 0.25 1 calc PR F 3 H30Q H 0.2426 0.5985 0.8412 0.105 Uiso 0.25 1 calc PR F 3 C305 C 0.387(2) 0.5030(16) 0.8538(13) 0.0878(18) Uiso 0.25 1 d PD F 3 H30R H 0.4372 0.4565 0.8319 0.132 Uiso 0.25 1 calc PR F 3 H30S H 0.3433 0.4768 0.8832 0.132 Uiso 0.25 1 calc PR F 3 H30T H 0.4288 0.5300 0.8689 0.132 Uiso 0.25 1 calc PR F 3 C400 C 0.347(3) 0.8258(15) 0.6980(10) 0.0878(18) Uiso 0.25 1 d PD G 4 H40A H 0.2871 0.8406 0.6781 0.132 Uiso 0.25 1 calc PR G 4 H40B H 0.4101 0.8367 0.6737 0.132 Uiso 0.25 1 calc PR G 4 H40C H 0.3256 0.8629 0.7276 0.132 Uiso 0.25 1 calc PR G 4 C401 C 0.376(2) 0.7332(13) 0.7193(9) 0.0878(18) Uiso 0.25 1 d PD G 4 H40D H 0.4554 0.7078 0.7173 0.105 Uiso 0.25 1 calc PR G 4 H40E H 0.3534 0.7000 0.6973 0.105 Uiso 0.25 1 calc PR G 4 C402 C 0.323(2) 0.7226(12) 0.7758(7) 0.0878(18) Uiso 0.25 1 d PD G 4 H40F H 0.3640 0.7342 0.8001 0.105 Uiso 0.25 1 calc PR G 4 H40G H 0.2483 0.7655 0.7807 0.105 Uiso 0.25 1 calc PR G 4 C403 C 0.319(2) 0.6309(14) 0.7887(9) 0.0878(18) Uiso 0.25 1 d PD G 4 H40H H 0.2435 0.6319 0.7925 0.105 Uiso 0.25 1 calc PR G 4 H40I H 0.3628 0.5958 0.7587 0.105 Uiso 0.25 1 calc PR G 4 C404 C 0.361(3) 0.5881(14) 0.8381(9) 0.0878(18) Uiso 0.25 1 d PD G 4 H40J H 0.3186 0.6237 0.8682 0.105 Uiso 0.25 1 calc PR G 4 H40K H 0.4374 0.5846 0.8342 0.105 Uiso 0.25 1 calc PR G 4 C405 C 0.352(3) 0.4976(15) 0.8502(13) 0.0878(18) Uiso 0.25 1 d PD G 4 H40L H 0.3562 0.4744 0.8166 0.132 Uiso 0.25 1 calc PR G 4 H40M H 0.2827 0.4998 0.8734 0.132 Uiso 0.25 1 calc PR G 4 H40N H 0.4116 0.4586 0.8687 0.132 Uiso 0.25 1 calc PR G 4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.02510(18) 0.02430(17) 0.02330(17) -0.00337(11) -0.00009(11) -0.00782(12) O1 0.053(2) 0.051(2) 0.0301(16) -0.0087(14) 0.0106(14) -0.0035(16) O2 0.0438(18) 0.0446(19) 0.0381(17) -0.0104(14) 0.0046(14) 0.0031(15) O3 0.043(2) 0.079(3) 0.0390(19) -0.0166(18) 0.0105(16) -0.0040(18) N1 0.0269(16) 0.0272(16) 0.0275(16) -0.0044(13) -0.0004(13) -0.0089(13) N2 0.0271(16) 0.0269(16) 0.0266(16) -0.0049(13) 0.0004(13) -0.0075(13) N3 0.0264(16) 0.0269(16) 0.0279(16) -0.0026(13) -0.0006(13) -0.0103(13) N4 0.0260(16) 0.0267(16) 0.0247(16) -0.0032(13) -0.0018(13) -0.0083(13) C1 0.031(2) 0.0261(19) 0.0280(19) -0.0039(15) 0.0009(16) -0.0084(16) C2 0.036(2) 0.027(2) 0.0256(19) -0.0030(15) 0.0006(16) -0.0053(16) C3 0.030(2) 0.0261(19) 0.0259(19) -0.0016(15) 0.0006(15) -0.0059(15) C4 0.036(2) 0.034(2) 0.029(2) 0.0007(17) -0.0071(17) -0.0089(18) C5 0.032(2) 0.038(2) 0.033(2) -0.0026(17) -0.0059(17) -0.0112(18) C6 0.0262(19) 0.035(2) 0.0253(19) -0.0073(16) -0.0019(15) -0.0104(16) C7 0.027(2) 0.036(2) 0.031(2) -0.0064(17) 0.0005(16) -0.0107(16) C8 0.031(2) 0.032(2) 0.031(2) -0.0052(16) -0.0003(16) -0.0139(17) C9 0.041(2) 0.034(2) 0.043(2) -0.0049(18) -0.0071(19) -0.0190(19) C10 0.043(2) 0.028(2) 0.040(2) 0.0013(17) -0.0077(19) -0.0142(18) C11 0.029(2) 0.029(2) 0.033(2) -0.0034(16) 0.0004(16) -0.0105(16) C12 0.030(2) 0.029(2) 0.0279(19) -0.0018(16) -0.0005(16) -0.0074(16) C13 0.0262(19) 0.030(2) 0.0240(18) -0.0014(15) -0.0004(15) -0.0076(15) C14 0.031(2) 0.035(2) 0.030(2) -0.0014(17) -0.0050(16) -0.0085(17) C15 0.031(2) 0.036(2) 0.033(2) -0.0035(17) -0.0084(17) -0.0110(17) C16 0.0267(19) 0.031(2) 0.0267(19) -0.0047(15) -0.0024(15) -0.0088(16) C17 0.028(2) 0.032(2) 0.032(2) -0.0077(16) -0.0008(16) -0.0115(16) C18 0.034(2) 0.0258(19) 0.033(2) -0.0091(16) -0.0002(17) -0.0113(16) C19 0.047(3) 0.030(2) 0.042(2) -0.0063(18) -0.006(2) -0.0188(19) C20 0.042(2) 0.028(2) 0.040(2) -0.0020(17) -0.0061(19) -0.0112(18) C21 0.043(2) 0.027(2) 0.026(2) -0.0021(16) -0.0043(17) -0.0102(17) C22 0.044(2) 0.034(2) 0.033(2) -0.0017(17) -0.0029(18) -0.0136(19) C23 0.054(3) 0.035(2) 0.032(2) 0.0022(18) -0.005(2) -0.019(2) C24 0.055(3) 0.034(2) 0.044(3) 0.009(2) -0.012(2) -0.010(2) C25 0.050(3) 0.034(2) 0.045(3) 0.004(2) -0.010(2) -0.007(2) C26 0.041(2) 0.034(2) 0.039(2) 0.0001(18) -0.0025(19) -0.0101(19) C27 0.045(3) 0.050(3) 0.076(4) 0.010(3) -0.010(3) -0.002(2) C31 0.067(3) 0.045(3) 0.042(3) 0.008(2) 0.003(2) -0.025(3) C32 0.097(5) 0.088(5) 0.067(4) 0.040(4) 0.019(4) 0.001(4) C33 0.142(7) 0.125(7) 0.081(5) -0.021(5) 0.024(5) -0.105(6) C34 0.059(3) 0.064(4) 0.055(3) 0.010(3) 0.006(3) -0.021(3) C35 0.029(2) 0.034(2) 0.038(2) -0.0056(17) -0.0047(17) -0.0118(17) C36 0.036(2) 0.045(3) 0.037(2) -0.0074(19) -0.0007(18) -0.019(2) C37 0.041(2) 0.050(3) 0.042(2) -0.012(2) -0.004(2) -0.022(2) C38 0.041(2) 0.050(3) 0.047(3) -0.009(2) -0.008(2) -0.024(2) C39 0.032(2) 0.039(2) 0.049(3) -0.004(2) -0.0036(19) -0.0148(19) C40 0.031(2) 0.036(2) 0.041(2) -0.0061(18) -0.0049(18) -0.0118(18) C41 0.064(3) 0.092(4) 0.044(3) -0.022(3) 0.000(2) -0.046(3) C45 0.033(2) 0.060(3) 0.053(3) -0.011(2) 0.002(2) -0.023(2) C46 0.037(3) 0.066(4) 0.082(4) -0.030(3) -0.001(3) -0.015(2) C47 0.050(3) 0.062(4) 0.088(4) -0.004(3) 0.004(3) -0.032(3) C48 0.061(4) 0.133(6) 0.052(3) -0.005(4) 0.010(3) -0.058(4) C49 0.035(2) 0.029(2) 0.029(2) -0.0010(16) -0.0026(16) -0.0128(17) C50 0.033(2) 0.034(2) 0.035(2) -0.0037(17) 0.0001(17) -0.0105(17) C51 0.046(3) 0.034(2) 0.029(2) 0.0006(17) -0.0023(18) -0.0153(19) C52 0.045(3) 0.031(2) 0.038(2) 0.0058(18) -0.0101(19) -0.0121(19) C53 0.037(2) 0.033(2) 0.037(2) -0.0006(17) -0.0073(18) -0.0099(18) C54 0.035(2) 0.033(2) 0.033(2) 0.0014(17) -0.0009(17) -0.0110(18) C55 0.058(3) 0.046(3) 0.043(3) 0.010(2) 0.005(2) -0.021(2) C56 0.096(6) 0.155(8) 0.111(6) 0.059(6) -0.029(5) -0.091(6) C57 0.099(5) 0.055(4) 0.064(4) -0.004(3) 0.033(4) -0.016(3) C58 0.093(5) 0.048(3) 0.048(3) 0.011(2) 0.015(3) -0.021(3) C59 0.040(3) 0.041(3) 0.059(3) 0.003(2) -0.007(2) 0.000(2) C60 0.063(4) 0.072(4) 0.072(4) -0.015(3) 0.004(3) 0.014(3) C61 0.042(3) 0.077(4) 0.122(6) 0.003(4) -0.023(3) -0.018(3) C62 0.050(3) 0.057(4) 0.097(5) 0.020(3) -0.004(3) 0.007(3) C63 0.034(2) 0.028(2) 0.037(2) -0.0051(16) -0.0083(17) -0.0110(16) C64 0.034(2) 0.039(2) 0.040(2) -0.0081(19) -0.0047(18) -0.0155(18) C65 0.039(2) 0.043(3) 0.044(3) -0.014(2) -0.007(2) -0.011(2) C66 0.031(2) 0.046(3) 0.050(3) -0.013(2) -0.0101(19) -0.0151(19) C67 0.030(2) 0.031(2) 0.054(3) -0.0084(19) -0.0019(19) -0.0092(17) C68 0.035(2) 0.034(2) 0.043(2) -0.0091(18) -0.0007(18) -0.0116(18) C69 0.051(3) 0.070(4) 0.043(3) -0.019(2) -0.005(2) -0.024(3) C70 0.059(4) 0.120(6) 0.075(4) -0.058(4) 0.003(3) -0.020(4) C71 0.103(5) 0.091(5) 0.051(4) -0.004(3) -0.014(3) -0.035(4) C72 0.077(4) 0.110(5) 0.060(4) -0.044(4) -0.002(3) -0.046(4) C73 0.037(3) 0.054(3) 0.066(3) -0.019(3) 0.005(2) -0.021(2) N5 0.0255(16) 0.0274(16) 0.0275(16) -0.0050(13) -0.0005(13) -0.0075(13) C77 0.038(2) 0.030(2) 0.032(2) -0.0015(17) 0.0058(18) -0.0046(18) C78 0.042(2) 0.035(2) 0.030(2) -0.0001(17) 0.0021(18) -0.0053(19) C79 0.0270(19) 0.036(2) 0.0267(19) -0.0099(16) -0.0006(15) -0.0061(16) C80 0.034(2) 0.027(2) 0.035(2) -0.0063(16) -0.0001(17) -0.0053(17) C81 0.035(2) 0.031(2) 0.029(2) -0.0028(16) 0.0014(16) -0.0084(17) C82 0.030(2) 0.038(2) 0.029(2) -0.0072(17) -0.0024(16) -0.0055(17) C83 0.030(2) 0.035(2) 0.027(2) 0.0004(16) -0.0048(17) -0.0090(17) _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 Ru1 C83 1.839(4) . ? Ru1 N2 2.053(3) . ? Ru1 N3 2.057(3) . ? Ru1 N4 2.059(3) . ? Ru1 N1 2.063(3) . ? Ru1 N5 2.200(3) . ? O1 C82 1.274(5) . ? O1 H100 0.8400 . ? O2 C82 1.245(5) . ? O3 C83 1.137(5) . ? N1 C18 1.367(5) . ? N1 C1 1.377(5) . ? N2 C3 1.372(5) . ? N2 C6 1.378(5) . ? N3 C11 1.377(5) . ? N3 C8 1.379(5) . ? N4 C13 1.373(5) . ? N4 C16 1.380(5) . ? C1 C2 1.406(6) . ? C1 C20 1.436(6) . ? C2 C3 1.409(6) . ? C2 C21 1.508(5) . ? C3 C4 1.447(6) . ? C4 C5 1.348(6) . ? C4 H4 0.9500 . ? C5 C6 1.443(6) . ? C5 H5 0.9500 . ? C6 C7 1.401(6) . ? C7 C8 1.388(6) . ? C7 C35 1.507(6) . ? C8 C9 1.438(6) . ? C9 C10 1.341(6) . ? C9 H9 0.9500 . ? C10 C11 1.442(6) . ? C10 H10 0.9500 . ? C11 C12 1.403(6) . ? C12 C13 1.401(6) . ? C12 C49 1.496(6) . ? C13 C14 1.456(6) . ? C14 C15 1.338(6) . ? C14 H14 0.9500 . ? C15 C16 1.447(5) . ? C15 H15 0.9500 . ? C16 C17 1.400(6) . ? C17 C18 1.402(6) . ? C17 C63 1.509(5) . ? C18 C19 1.440(6) . ? C19 C20 1.350(6) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.388(6) . ? C21 C26 1.395(6) . ? C22 C23 1.400(6) . ? C22 H22 0.9500 . ? C23 C24 1.388(7) . ? C23 C31 1.537(6) . ? C24 C25 1.395(7) . ? C24 H24 0.9500 . ? C25 C26 1.384(6) . ? C25 C27 1.533(7) . ? C26 H26 0.9500 . ? C27 C28 1.473(8) . ? C27 C30' 1.496(8) . ? C27 C29 1.511(8) . ? C27 C28' 1.532(8) . ? C27 C29' 1.558(8) . ? C27 C30 1.562(8) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C29' H29D 0.9800 . ? C29' H29E 0.9800 . ? C29' H29F 0.9800 . ? C28' H28D 0.9800 . ? C28' H28E 0.9800 . ? C28' H28F 0.9800 . ? C30' H30D 0.9800 . ? C30' H30E 0.9800 . ? C30' H30F 0.9800 . ? C31 C33 1.510(9) . ? C31 C34 1.536(8) . ? C31 C32 1.553(9) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.396(6) . ? C35 C40 1.404(6) . ? C36 C37 1.384(6) . ? C36 H36 0.9500 . ? C37 C38 1.394(6) . ? C37 C41 1.545(6) . ? C38 C39 1.390(7) . ? C38 H38 0.9500 . ? C39 C40 1.393(6) . ? C39 C45 1.534(6) . ? C40 H40 0.9500 . ? C41 C43' 1.498(8) . ? C41 C44 1.504(8) . ? C41 C42' 1.520(8) . ? C41 C42 1.522(8) . ? C41 C44' 1.550(8) . ? C41 C43 1.568(8) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C42' H42D 0.9800 . ? C42' H42E 0.9800 . ? C42' H42F 0.9800 . ? C43' H43D 0.9800 . ? C43' H43E 0.9800 . ? C43' H43F 0.9800 . ? C44' H44D 0.9800 . ? C44' H44E 0.9800 . ? C44' H44F 0.9800 . ? C45 C47 1.526(7) . ? C45 C48 1.539(8) . ? C45 C46 1.551(7) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C54 1.389(6) . ? C49 C50 1.399(6) . ? C50 C51 1.390(6) . ? C50 H50 0.9500 . ? C51 C52 1.390(6) . ? C51 C55 1.532(6) . ? C52 C53 1.398(6) . ? C52 H52 0.9500 . ? C53 C54 1.384(6) . ? C53 C59 1.544(6) . ? C54 H54 0.9500 . ? C55 C57 1.524(8) . ? C55 C58 1.537(7) . ? C55 C56 1.548(9) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 C62 1.524(7) . ? C59 C60 1.539(8) . ? C59 C61 1.540(8) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C64 1.381(6) . ? C63 C68 1.398(6) . ? C64 C65 1.391(6) . ? C64 H64 0.9500 . ? C65 C66 1.398(6) . ? C65 C69 1.549(7) . ? C66 C67 1.384(6) . ? C66 H66 0.9500 . ? C67 C68 1.399(6) . ? C67 C73 1.534(6) . ? C68 H68 0.9500 . ? C69 C72 1.528(8) . ? C69 C71 1.533(9) . ? C69 C70 1.542(8) . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 C75' 1.505(9) . ? C73 C74 1.506(7) . ? C73 C76 1.517(7) . ? C73 C76' 1.541(9) . ? C73 C75 1.542(7) . ? C73 C74' 1.555(9) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C74' H74D 0.9800 . ? C74' H74E 0.9800 . ? C74' H74F 0.9800 . ? C75' H75D 0.9800 . ? C75' H75E 0.9800 . ? C75' H75F 0.9800 . ? C76' H76D 0.9800 . ? C76' H76E 0.9800 . ? C76' H76F 0.9800 . ? N5 C77 1.341(5) . ? N5 C81 1.352(5) . ? C77 C78 1.382(6) . ? C77 H77 0.9500 . ? C78 C79 1.380(6) . ? C78 H78 0.9500 . ? C79 C80 1.379(6) . ? C79 C82 1.494(5) . ? C80 C81 1.379(5) . ? C80 H80 0.9500 . ? C81 H81 0.9500 . ? C100 C101 1.469(10) . ? C100 H10A 0.9800 . ? C100 H10B 0.9800 . ? C100 H10C 0.9800 . ? C101 C102 1.455(11) . ? C101 H10D 0.9900 . ? C101 H10E 0.9900 . ? C102 C103 1.461(11) . ? C102 H10F 0.9900 . ? C102 H10G 0.9900 . ? C103 C104 1.473(10) . ? C103 H10H 0.9900 . ? C103 H10I 0.9900 . ? C104 C105 1.484(11) . ? C104 H10J 0.9900 . ? C104 H10K 0.9900 . ? C105 H10L 0.9800 . ? C105 H10M 0.9800 . ? C105 H10N 0.9800 . ? C200 C201 1.465(11) . ? C200 H20A 0.9800 . ? C200 H20B 0.9800 . ? C200 H20C 0.9800 . ? C201 C202 1.452(11) . ? C201 H20D 0.9900 . ? C201 H20E 0.9900 . ? C202 C203 1.458(11) . ? C202 H20F 0.9900 . ? C202 H20G 0.9900 . ? C203 C204 1.468(11) . ? C203 H20H 0.9900 . ? C203 H20I 0.9900 . ? C204 C205 1.475(11) . ? C204 H20J 0.9900 . ? C204 H20K 0.9900 . ? C205 H20L 0.9800 . ? C205 H20M 0.9800 . ? C205 H20N 0.9800 . ? C300 C301 1.444(11) . ? C300 H30G 0.9800 . ? C300 H30H 0.9800 . ? C300 H30I 0.9800 . ? C301 C302 1.470(11) . ? C301 H30J 0.9900 . ? C301 H30K 0.9900 . ? C302 C303 1.474(11) . ? C302 H30L 0.9900 . ? C302 H30M 0.9900 . ? C303 C304 1.477(11) . ? C303 H30N 0.9900 . ? C303 H30O 0.9900 . ? C304 C305 1.492(11) . ? C304 H30P 0.9900 . ? C304 H30Q 0.9900 . ? C305 H30R 0.9800 . ? C305 H30S 0.9800 . ? C305 H30T 0.9800 . ? C400 C401 1.442(11) . ? C400 H40A 0.9800 . ? C400 H40B 0.9800 . ? C400 H40C 0.9800 . ? C401 C402 1.475(11) . ? C401 H40D 0.9900 . ? C401 H40E 0.9900 . ? C402 C403 1.471(11) . ? C402 H40F 0.9900 . ? C402 H40G 0.9900 . ? C403 C404 1.451(11) . ? C403 H40H 0.9900 . ? C403 H40I 0.9900 . ? C404 C405 1.476(11) . ? C404 H40J 0.9900 . ? C404 H40K 0.9900 . ? C405 H40L 0.9800 . ? C405 H40M 0.9800 . ? C405 H40N 0.9800 . ? 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 C83 Ru1 N2 90.84(15) . . ? C83 Ru1 N3 91.40(16) . . ? N2 Ru1 N3 90.63(13) . . ? C83 Ru1 N4 92.47(15) . . ? N2 Ru1 N4 176.69(12) . . ? N3 Ru1 N4 89.41(13) . . ? C83 Ru1 N1 92.26(16) . . ? N2 Ru1 N1 89.66(13) . . ? N3 Ru1 N1 176.32(12) . . ? N4 Ru1 N1 90.09(13) . . ? C83 Ru1 N5 176.79(15) . . ? N2 Ru1 N5 86.33(12) . . ? N3 Ru1 N5 87.11(12) . . ? N4 Ru1 N5 90.36(12) . . ? N1 Ru1 N5 89.25(12) . . ? C82 O1 H100 109.5 . . ? C18 N1 C1 107.0(3) . . ? C18 N1 Ru1 126.1(3) . . ? C1 N1 Ru1 126.5(3) . . ? C3 N2 C6 107.3(3) . . ? C3 N2 Ru1 126.9(3) . . ? C6 N2 Ru1 125.8(3) . . ? C11 N3 C8 107.3(3) . . ? C11 N3 Ru1 126.9(3) . . ? C8 N3 Ru1 125.8(3) . . ? C13 N4 C16 107.2(3) . . ? C13 N4 Ru1 126.7(3) . . ? C16 N4 Ru1 125.9(3) . . ? N1 C1 C2 125.5(4) . . ? N1 C1 C20 109.0(4) . . ? C2 C1 C20 125.5(4) . . ? C1 C2 C3 125.6(4) . . ? C1 C2 C21 117.6(4) . . ? C3 C2 C21 116.8(4) . . ? N2 C3 C2 125.6(4) . . ? N2 C3 C4 108.9(4) . . ? C2 C3 C4 125.5(4) . . ? C5 C4 C3 107.4(4) . . ? C5 C4 H4 126.3 . . ? C3 C4 H4 126.3 . . ? C4 C5 C6 107.5(4) . . ? C4 C5 H5 126.2 . . ? C6 C5 H5 126.2 . . ? N2 C6 C7 125.3(4) . . ? N2 C6 C5 108.9(3) . . ? C7 C6 C5 125.9(4) . . ? C8 C7 C6 127.0(4) . . ? C8 C7 C35 117.3(4) . . ? C6 C7 C35 115.7(4) . . ? N3 C8 C7 125.5(4) . . ? N3 C8 C9 108.6(4) . . ? C7 C8 C9 125.9(4) . . ? C10 C9 C8 107.9(4) . . ? C10 C9 H9 126.0 . . ? C8 C9 H9 126.0 . . ? C9 C10 C11 107.6(4) . . ? C9 C10 H10 126.2 . . ? C11 C10 H10 126.2 . . ? N3 C11 C12 125.5(4) . . ? N3 C11 C10 108.6(4) . . ? C12 C11 C10 125.8(4) . . ? C13 C12 C11 125.4(4) . . ? C13 C12 C49 117.1(4) . . ? C11 C12 C49 117.5(4) . . ? N4 C13 C12 125.9(4) . . ? N4 C13 C14 108.9(3) . . ? C12 C13 C14 125.1(4) . . ? C15 C14 C13 107.2(4) . . ? C15 C14 H14 126.4 . . ? C13 C14 H14 126.4 . . ? C14 C15 C16 108.0(4) . . ? C14 C15 H15 126.0 . . ? C16 C15 H15 126.0 . . ? N4 C16 C17 125.6(4) . . ? N4 C16 C15 108.7(3) . . ? C17 C16 C15 125.7(4) . . ? C16 C17 C18 126.1(4) . . ? C16 C17 C63 116.1(4) . . ? C18 C17 C63 117.8(4) . . ? N1 C18 C17 125.9(4) . . ? N1 C18 C19 109.3(4) . . ? C17 C18 C19 124.8(4) . . ? C20 C19 C18 107.2(4) . . ? C20 C19 H19 126.4 . . ? C18 C19 H19 126.4 . . ? C19 C20 C1 107.5(4) . . ? C19 C20 H20 126.3 . . ? C1 C20 H20 126.3 . . ? C22 C21 C26 119.2(4) . . ? C22 C21 C2 120.1(4) . . ? C26 C21 C2 120.6(4) . . ? C21 C22 C23 120.9(4) . . ? C21 C22 H22 119.5 . . ? C23 C22 H22 119.5 . . ? C24 C23 C22 117.6(4) . . ? C24 C23 C31 122.2(4) . . ? C22 C23 C31 120.2(4) . . ? C23 C24 C25 123.3(4) . . ? C23 C24 H24 118.4 . . ? C25 C24 H24 118.4 . . ? C26 C25 C24 117.1(4) . . ? C26 C25 C27 121.8(4) . . ? C24 C25 C27 121.1(4) . . ? C25 C26 C21 121.9(4) . . ? C25 C26 H26 119.1 . . ? C21 C26 H26 119.1 . . ? C28 C27 C30' 126.2(8) . . ? C28 C27 C29 113.5(6) . . ? C30' C27 C29 64.2(6) . . ? C28 C27 C28' 36.1(6) . . ? C30' C27 C28' 111.0(6) . . ? C29 C27 C28' 142.1(8) . . ? C28 C27 C25 115.6(7) . . ? C30' C27 C25 116.3(6) . . ? C29 C27 C25 105.6(6) . . ? C28' C27 C25 109.2(6) . . ? C28 C27 C29' 69.9(6) . . ? C30' C27 C29' 107.3(6) . . ? C29 C27 C29' 48.9(6) . . ? C28' C27 C29' 105.7(6) . . ? C25 C27 C29' 106.6(6) . . ? C28 C27 C30 108.3(6) . . ? C30' C27 C30 41.9(6) . . ? C29 C27 C30 106.1(6) . . ? C28' C27 C30 77.4(6) . . ? C25 C27 C30 107.2(6) . . ? C29' C27 C30 142.6(7) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? C27 C29' H29D 109.5 . . ? C27 C29' H29E 109.5 . . ? H29D C29' H29E 109.5 . . ? C27 C29' H29F 109.5 . . ? H29D C29' H29F 109.5 . . ? H29E C29' H29F 109.5 . . ? C27 C28' H28D 109.5 . . ? C27 C28' H28E 109.5 . . ? H28D C28' H28E 109.5 . . ? C27 C28' H28F 109.5 . . ? H28D C28' H28F 109.5 . . ? H28E C28' H28F 109.5 . . ? C27 C30' H30D 109.5 . . ? C27 C30' H30E 109.5 . . ? H30D C30' H30E 109.5 . . ? C27 C30' H30F 109.5 . . ? H30D C30' H30F 109.5 . . ? H30E C30' H30F 109.5 . . ? C33 C31 C34 108.9(6) . . ? C33 C31 C23 107.6(4) . . ? C34 C31 C23 111.9(4) . . ? C33 C31 C32 110.2(6) . . ? C34 C31 C32 107.1(5) . . ? C23 C31 C32 111.2(5) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 C40 119.3(4) . . ? C36 C35 C7 120.6(4) . . ? C40 C35 C7 120.0(4) . . ? C37 C36 C35 121.1(4) . . ? C37 C36 H36 119.5 . . ? C35 C36 H36 119.5 . . ? C36 C37 C38 118.3(4) . . ? C36 C37 C41 120.7(4) . . ? C38 C37 C41 121.0(4) . . ? C39 C38 C37 122.5(4) . . ? C39 C38 H38 118.7 . . ? C37 C38 H38 118.7 . . ? C38 C39 C40 118.2(4) . . ? C38 C39 C45 120.8(4) . . ? C40 C39 C45 120.9(4) . . ? C39 C40 C35 120.6(4) . . ? C39 C40 H40 119.7 . . ? C35 C40 H40 119.7 . . ? C43' C41 C44 76.8(6) . . ? C43' C41 C42' 110.2(6) . . ? C44 C41 C42' 127.3(8) . . ? C43' C41 C42 125.0(8) . . ? C44 C41 C42 109.4(6) . . ? C42' C41 C42 23.5(6) . . ? C43' C41 C37 113.8(6) . . ? C44 C41 C37 112.6(6) . . ? C42' C41 C37 111.2(7) . . ? C42 C41 C37 113.1(6) . . ? C43' C41 C44' 108.1(6) . . ? C44 C41 C44' 32.0(6) . . ? C42' C41 C44' 108.8(6) . . ? C42 C41 C44' 86.1(7) . . ? C37 C41 C44' 104.5(6) . . ? C43' C41 C43 31.6(6) . . ? C44 C41 C43 107.1(6) . . ? C42' C41 C43 85.0(7) . . ? C42 C41 C43 105.8(6) . . ? C37 C41 C43 108.4(6) . . ? C44' C41 C43 136.4(7) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? C41 C42' H42D 109.5 . . ? C41 C42' H42E 109.5 . . ? H42D C42' H42E 109.5 . . ? C41 C42' H42F 109.5 . . ? H42D C42' H42F 109.5 . . ? H42E C42' H42F 109.5 . . ? C41 C43' H43D 109.5 . . ? C41 C43' H43E 109.5 . . ? H43D C43' H43E 109.5 . . ? C41 C43' H43F 109.5 . . ? H43D C43' H43F 109.5 . . ? H43E C43' H43F 109.5 . . ? C41 C44' H44D 109.5 . . ? C41 C44' H44E 109.5 . . ? H44D C44' H44E 109.5 . . ? C41 C44' H44F 109.5 . . ? H44D C44' H44F 109.5 . . ? H44E C44' H44F 109.5 . . ? C47 C45 C39 110.5(4) . . ? C47 C45 C48 108.3(5) . . ? C39 C45 C48 111.4(4) . . ? C47 C45 C46 109.1(4) . . ? C39 C45 C46 107.9(4) . . ? C48 C45 C46 109.6(5) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C54 C49 C50 118.7(4) . . ? C54 C49 C12 120.9(4) . . ? C50 C49 C12 120.3(4) . . ? C51 C50 C49 121.2(4) . . ? C51 C50 H50 119.4 . . ? C49 C50 H50 119.4 . . ? C52 C51 C50 118.3(4) . . ? C52 C51 C55 122.5(4) . . ? C50 C51 C55 119.2(4) . . ? C51 C52 C53 122.1(4) . . ? C51 C52 H52 119.0 . . ? C53 C52 H52 119.0 . . ? C54 C53 C52 118.0(4) . . ? C54 C53 C59 119.1(4) . . ? C52 C53 C59 122.9(4) . . ? C53 C54 C49 121.8(4) . . ? C53 C54 H54 119.1 . . ? C49 C54 H54 119.1 . . ? C57 C55 C51 109.9(4) . . ? C57 C55 C58 107.2(5) . . ? C51 C55 C58 112.0(4) . . ? C57 C55 C56 110.3(6) . . ? C51 C55 C56 108.5(5) . . ? C58 C55 C56 108.9(6) . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C55 C58 H58A 109.5 . . ? C55 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C55 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C62 C59 C60 109.2(5) . . ? C62 C59 C61 107.8(5) . . ? C60 C59 C61 109.4(5) . . ? C62 C59 C53 112.5(4) . . ? C60 C59 C53 109.1(4) . . ? C61 C59 C53 108.8(4) . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C59 C62 H62A 109.5 . . ? C59 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C59 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C64 C63 C68 119.3(4) . . ? C64 C63 C17 119.6(4) . . ? C68 C63 C17 121.0(4) . . ? C63 C64 C65 121.5(4) . . ? C63 C64 H64 119.3 . . ? C65 C64 H64 119.3 . . ? C64 C65 C66 117.8(4) . . ? C64 C65 C69 120.1(4) . . ? C66 C65 C69 122.1(4) . . ? C67 C66 C65 122.4(4) . . ? C67 C66 H66 118.8 . . ? C65 C66 H66 118.8 . . ? C66 C67 C68 118.1(4) . . ? C66 C67 C73 122.4(4) . . ? C68 C67 C73 119.5(4) . . ? C63 C68 C67 120.8(4) . . ? C63 C68 H68 119.6 . . ? C67 C68 H68 119.6 . . ? C72 C69 C71 109.7(5) . . ? C72 C69 C70 107.2(5) . . ? C71 C69 C70 108.1(5) . . ? C72 C69 C65 112.4(4) . . ? C71 C69 C65 108.4(5) . . ? C70 C69 C65 110.9(4) . . ? C69 C70 H70A 109.5 . . ? C69 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C69 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C69 C71 H71A 109.5 . . ? C69 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C69 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C69 C72 H72A 109.5 . . ? C69 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C69 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C75' C73 C74 85.3(9) . . ? C75' C73 C76 121.5(11) . . ? C74 C73 C76 110.6(5) . . ? C75' C73 C67 116.7(11) . . ? C74 C73 C67 110.6(5) . . ? C76 C73 C67 109.4(5) . . ? C75' C73 C76' 109.1(8) . . ? C74 C73 C76' 126.9(10) . . ? C76 C73 C76' 19.1(9) . . ? C67 C73 C76' 107.4(11) . . ? C75' C73 C75 23.6(9) . . ? C74 C73 C75 108.4(5) . . ? C76 C73 C75 107.0(5) . . ? C67 C73 C75 110.7(5) . . ? C76' C73 C75 90.8(10) . . ? C75' C73 C74' 107.7(8) . . ? C74 C73 C74' 26.3(8) . . ? C76 C73 C74' 86.9(9) . . ? C67 C73 C74' 110.3(10) . . ? C76' C73 C74' 105.1(8) . . ? C75 C73 C74' 128.6(10) . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? C73 C75 H75A 109.5 . . ? C73 C75 H75B 109.5 . . ? C73 C75 H75C 109.5 . . ? C73 C76 H76A 109.5 . . ? C73 C76 H76B 109.5 . . ? C73 C76 H76C 109.5 . . ? C73 C74' H74D 109.5 . . ? C73 C74' H74E 109.5 . . ? H74D C74' H74E 109.5 . . ? C73 C74' H74F 109.5 . . ? H74D C74' H74F 109.5 . . ? H74E C74' H74F 109.5 . . ? C73 C75' H75D 109.5 . . ? C73 C75' H75E 109.5 . . ? H75D C75' H75E 109.5 . . ? C73 C75' H75F 109.5 . . ? H75D C75' H75F 109.5 . . ? H75E C75' H75F 109.5 . . ? C73 C76' H76D 109.5 . . ? C73 C76' H76E 109.5 . . ? H76D C76' H76E 109.5 . . ? C73 C76' H76F 109.5 . . ? H76D C76' H76F 109.5 . . ? H76E C76' H76F 109.5 . . ? C77 N5 C81 117.3(3) . . ? C77 N5 Ru1 120.9(3) . . ? C81 N5 Ru1 121.6(3) . . ? N5 C77 C78 123.0(4) . . ? N5 C77 H77 118.5 . . ? C78 C77 H77 118.5 . . ? C79 C78 C77 119.2(4) . . ? C79 C78 H78 120.4 . . ? C77 C78 H78 120.4 . . ? C80 C79 C78 118.6(4) . . ? C80 C79 C82 120.0(4) . . ? C78 C79 C82 121.4(4) . . ? C81 C80 C79 119.3(4) . . ? C81 C80 H80 120.3 . . ? C79 C80 H80 120.3 . . ? N5 C81 C80 122.7(4) . . ? N5 C81 H81 118.6 . . ? C80 C81 H81 118.6 . . ? O2 C82 O1 125.0(4) . . ? O2 C82 C79 119.1(4) . . ? O1 C82 C79 115.9(4) . . ? O3 C83 Ru1 178.0(4) . . ? C102 C101 C100 111.0(10) . . ? C102 C101 H10D 109.4 . . ? C100 C101 H10D 109.4 . . ? C102 C101 H10E 109.4 . . ? C100 C101 H10E 109.4 . . ? H10D C101 H10E 108.0 . . ? C101 C102 C103 111.5(10) . . ? C101 C102 H10F 109.3 . . ? C103 C102 H10F 109.3 . . ? C101 C102 H10G 109.3 . . ? C103 C102 H10G 109.3 . . ? H10F C102 H10G 108.0 . . ? C102 C103 C104 110.8(9) . . ? C102 C103 H10H 109.5 . . ? C104 C103 H10H 109.5 . . ? C102 C103 H10I 109.5 . . ? C104 C103 H10I 109.5 . . ? H10H C103 H10I 108.1 . . ? C103 C104 C105 108.6(9) . . ? C103 C104 H10J 110.0 . . ? C105 C104 H10J 110.0 . . ? C103 C104 H10K 110.0 . . ? C105 C104 H10K 110.0 . . ? H10J C104 H10K 108.4 . . ? C201 C200 H20A 109.5 . . ? C201 C200 H20B 109.5 . . ? H20A C200 H20B 109.5 . . ? C201 C200 H20C 109.5 . . ? H20A C200 H20C 109.5 . . ? H20B C200 H20C 109.5 . . ? C202 C201 C200 111.7(10) . . ? C202 C201 H20D 109.3 . . ? C200 C201 H20D 109.3 . . ? C202 C201 H20E 109.3 . . ? C200 C201 H20E 109.3 . . ? H20D C201 H20E 107.9 . . ? C201 C202 C203 111.4(10) . . ? C201 C202 H20F 109.4 . . ? C203 C202 H20F 109.4 . . ? C201 C202 H20G 109.4 . . ? C203 C202 H20G 109.3 . . ? H20F C202 H20G 108.0 . . ? C202 C203 C204 110.8(10) . . ? C202 C203 H20H 109.5 . . ? C204 C203 H20H 109.5 . . ? C202 C203 H20I 109.5 . . ? C204 C203 H20I 109.5 . . ? H20H C203 H20I 108.1 . . ? C203 C204 C205 109.4(10) . . ? C203 C204 H20J 109.8 . . ? C205 C204 H20J 109.8 . . ? C203 C204 H20K 109.8 . . ? C205 C204 H20K 109.8 . . ? H20J C204 H20K 108.2 . . ? C204 C205 H20L 109.5 . . ? C204 C205 H20M 109.5 . . ? H20L C205 H20M 109.5 . . ? C204 C205 H20N 109.5 . . ? H20L C205 H20N 109.5 . . ? H20M C205 H20N 109.5 . . ? C300 C301 C302 111.0(10) . . ? C300 C301 H30J 109.4 . . ? C302 C301 H30J 109.4 . . ? C300 C301 H30K 109.4 . . ? C302 C301 H30K 109.4 . . ? H30J C301 H30K 108.0 . . ? C301 C302 C303 108.8(10) . . ? C301 C302 H30L 109.9 . . ? C303 C302 H30L 109.9 . . ? C301 C302 H30M 109.9 . . ? C303 C302 H30M 109.9 . . ? H30L C302 H30M 108.3 . . ? C302 C303 C304 109.8(10) . . ? C302 C303 H30N 109.7 . . ? C304 C303 H30N 109.7 . . ? C302 C303 H30O 109.7 . . ? C304 C303 H30O 109.7 . . ? H30N C303 H30O 108.2 . . ? C303 C304 C305 107.8(9) . . ? C303 C304 H30P 110.1 . . ? C305 C304 H30P 110.1 . . ? C303 C304 H30Q 110.1 . . ? C305 C304 H30Q 110.1 . . ? H30P C304 H30Q 108.5 . . ? C400 C401 C402 111.1(10) . . ? C400 C401 H40D 109.4 . . ? C402 C401 H40D 109.4 . . ? C400 C401 H40E 109.4 . . ? C402 C401 H40E 109.4 . . ? H40D C401 H40E 108.0 . . ? C403 C402 C401 108.4(10) . . ? C403 C402 H40F 110.0 . . ? C401 C402 H40F 110.0 . . ? C403 C402 H40G 110.0 . . ? C401 C402 H40G 110.0 . . ? H40F C402 H40G 108.4 . . ? C404 C403 C402 112.1(10) . . ? C404 C403 H40H 109.2 . . ? C402 C403 H40H 109.2 . . ? C404 C403 H40I 109.2 . . ? C402 C403 H40I 109.2 . . ? H40H C403 H40I 107.9 . . ? C403 C404 C405 110.0(10) . . ? C403 C404 H40J 109.7 . . ? C405 C404 H40J 109.7 . . ? C403 C404 H40K 109.7 . . ? C405 C404 H40K 109.7 . . ? H40J C404 H40K 108.2 . . ? 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 C83 Ru1 N1 C18 86.8(3) . . . . ? N2 Ru1 N1 C18 177.6(3) . . . . ? N3 Ru1 N1 C18 -88(2) . . . . ? N4 Ru1 N1 C18 -5.7(3) . . . . ? N5 Ru1 N1 C18 -96.0(3) . . . . ? C83 Ru1 N1 C1 -85.6(3) . . . . ? N2 Ru1 N1 C1 5.2(3) . . . . ? N3 Ru1 N1 C1 100(2) . . . . ? N4 Ru1 N1 C1 -178.1(3) . . . . ? N5 Ru1 N1 C1 91.5(3) . . . . ? C83 Ru1 N2 C3 86.9(3) . . . . ? N3 Ru1 N2 C3 178.3(3) . . . . ? N4 Ru1 N2 C3 -91(2) . . . . ? N1 Ru1 N2 C3 -5.4(3) . . . . ? N5 Ru1 N2 C3 -94.6(3) . . . . ? C83 Ru1 N2 C6 -91.2(3) . . . . ? N3 Ru1 N2 C6 0.2(3) . . . . ? N4 Ru1 N2 C6 91(2) . . . . ? N1 Ru1 N2 C6 176.5(3) . . . . ? N5 Ru1 N2 C6 87.3(3) . . . . ? C83 Ru1 N3 C11 -90.7(3) . . . . ? N2 Ru1 N3 C11 178.5(3) . . . . ? N4 Ru1 N3 C11 1.8(3) . . . . ? N1 Ru1 N3 C11 84(2) . . . . ? N5 Ru1 N3 C11 92.2(3) . . . . ? C83 Ru1 N3 C8 91.0(3) . . . . ? N2 Ru1 N3 C8 0.2(3) . . . . ? N4 Ru1 N3 C8 -176.5(3) . . . . ? N1 Ru1 N3 C8 -94(2) . . . . ? N5 Ru1 N3 C8 -86.1(3) . . . . ? C83 Ru1 N4 C13 89.2(3) . . . . ? N2 Ru1 N4 C13 -93(2) . . . . ? N3 Ru1 N4 C13 -2.2(3) . . . . ? N1 Ru1 N4 C13 -178.6(3) . . . . ? N5 Ru1 N4 C13 -89.3(3) . . . . ? C83 Ru1 N4 C16 -85.6(3) . . . . ? N2 Ru1 N4 C16 92(2) . . . . ? N3 Ru1 N4 C16 -177.0(3) . . . . ? N1 Ru1 N4 C16 6.6(3) . . . . ? N5 Ru1 N4 C16 95.9(3) . . . . ? C18 N1 C1 C2 -177.2(4) . . . . ? Ru1 N1 C1 C2 -3.6(5) . . . . ? C18 N1 C1 C20 0.9(4) . . . . ? Ru1 N1 C1 C20 174.5(3) . . . . ? N1 C1 C2 C3 -0.1(6) . . . . ? C20 C1 C2 C3 -177.9(4) . . . . ? N1 C1 C2 C21 -178.4(3) . . . . ? C20 C1 C2 C21 3.8(6) . . . . ? C6 N2 C3 C2 -177.7(4) . . . . ? Ru1 N2 C3 C2 3.9(5) . . . . ? C6 N2 C3 C4 0.1(4) . . . . ? Ru1 N2 C3 C4 -178.3(2) . . . . ? C1 C2 C3 N2 -0.1(6) . . . . ? C21 C2 C3 N2 178.2(3) . . . . ? C1 C2 C3 C4 -177.4(4) . . . . ? C21 C2 C3 C4 0.9(6) . . . . ? N2 C3 C4 C5 0.2(4) . . . . ? C2 C3 C4 C5 178.0(4) . . . . ? C3 C4 C5 C6 -0.4(4) . . . . ? C3 N2 C6 C7 -178.9(4) . . . . ? Ru1 N2 C6 C7 -0.5(5) . . . . ? C3 N2 C6 C5 -0.3(4) . . . . ? Ru1 N2 C6 C5 178.1(2) . . . . ? C4 C5 C6 N2 0.5(4) . . . . ? C4 C5 C6 C7 179.0(4) . . . . ? N2 C6 C7 C8 0.4(6) . . . . ? C5 C6 C7 C8 -177.9(4) . . . . ? N2 C6 C7 C35 179.4(3) . . . . ? C5 C6 C7 C35 1.1(6) . . . . ? C11 N3 C8 C7 -178.9(4) . . . . ? Ru1 N3 C8 C7 -0.3(6) . . . . ? C11 N3 C8 C9 -0.8(4) . . . . ? Ru1 N3 C8 C9 177.8(3) . . . . ? C6 C7 C8 N3 0.0(7) . . . . ? C35 C7 C8 N3 -179.0(3) . . . . ? C6 C7 C8 C9 -177.7(4) . . . . ? C35 C7 C8 C9 3.3(6) . . . . ? N3 C8 C9 C10 0.7(5) . . . . ? C7 C8 C9 C10 178.7(4) . . . . ? C8 C9 C10 C11 -0.3(5) . . . . ? C8 N3 C11 C12 177.9(4) . . . . ? Ru1 N3 C11 C12 -0.7(6) . . . . ? C8 N3 C11 C10 0.6(4) . . . . ? Ru1 N3 C11 C10 -177.9(3) . . . . ? C9 C10 C11 N3 -0.2(5) . . . . ? C9 C10 C11 C12 -177.4(4) . . . . ? N3 C11 C12 C13 -0.9(6) . . . . ? C10 C11 C12 C13 175.9(4) . . . . ? N3 C11 C12 C49 -178.7(3) . . . . ? C10 C11 C12 C49 -1.9(6) . . . . ? C16 N4 C13 C12 177.2(4) . . . . ? Ru1 N4 C13 C12 1.6(5) . . . . ? C16 N4 C13 C14 -0.1(4) . . . . ? Ru1 N4 C13 C14 -175.7(2) . . . . ? C11 C12 C13 N4 0.4(6) . . . . ? C49 C12 C13 N4 178.2(3) . . . . ? C11 C12 C13 C14 177.3(4) . . . . ? C49 C12 C13 C14 -4.9(6) . . . . ? N4 C13 C14 C15 0.2(4) . . . . ? C12 C13 C14 C15 -177.1(4) . . . . ? C13 C14 C15 C16 -0.3(4) . . . . ? C13 N4 C16 C17 179.1(4) . . . . ? Ru1 N4 C16 C17 -5.3(5) . . . . ? C13 N4 C16 C15 0.0(4) . . . . ? Ru1 N4 C16 C15 175.6(2) . . . . ? C14 C15 C16 N4 0.2(4) . . . . ? C14 C15 C16 C17 -178.9(4) . . . . ? N4 C16 C17 C18 0.3(6) . . . . ? C15 C16 C17 C18 179.2(4) . . . . ? N4 C16 C17 C63 178.0(3) . . . . ? C15 C16 C17 C63 -3.0(6) . . . . ? C1 N1 C18 C17 176.8(4) . . . . ? Ru1 N1 C18 C17 3.2(6) . . . . ? C1 N1 C18 C19 -1.1(4) . . . . ? Ru1 N1 C18 C19 -174.7(3) . . . . ? C16 C17 C18 N1 0.9(6) . . . . ? C63 C17 C18 N1 -176.9(4) . . . . ? C16 C17 C18 C19 178.5(4) . . . . ? C63 C17 C18 C19 0.7(6) . . . . ? N1 C18 C19 C20 0.9(5) . . . . ? C17 C18 C19 C20 -177.1(4) . . . . ? C18 C19 C20 C1 -0.3(5) . . . . ? N1 C1 C20 C19 -0.3(5) . . . . ? C2 C1 C20 C19 177.8(4) . . . . ? C1 C2 C21 C22 60.8(5) . . . . ? C3 C2 C21 C22 -117.6(4) . . . . ? C1 C2 C21 C26 -121.6(4) . . . . ? C3 C2 C21 C26 60.0(5) . . . . ? C26 C21 C22 C23 0.8(6) . . . . ? C2 C21 C22 C23 178.4(4) . . . . ? C21 C22 C23 C24 -1.4(7) . . . . ? C21 C22 C23 C31 176.8(4) . . . . ? C22 C23 C24 C25 0.8(7) . . . . ? C31 C23 C24 C25 -177.4(5) . . . . ? C23 C24 C25 C26 0.5(8) . . . . ? C23 C24 C25 C27 -177.8(5) . . . . ? C24 C25 C26 C21 -1.2(7) . . . . ? C27 C25 C26 C21 177.1(5) . . . . ? C22 C21 C26 C25 0.6(7) . . . . ? C2 C21 C26 C25 -177.0(4) . . . . ? C26 C25 C27 C28 166.3(7) . . . . ? C24 C25 C27 C28 -15.4(8) . . . . ? C26 C25 C27 C30' 1.2(8) . . . . ? C24 C25 C27 C30' 179.5(7) . . . . ? C26 C25 C27 C29 -67.4(7) . . . . ? C24 C25 C27 C29 110.9(7) . . . . ? C26 C25 C27 C28' 127.7(6) . . . . ? C24 C25 C27 C28' -54.0(8) . . . . ? C26 C25 C27 C29' -118.5(6) . . . . ? C24 C25 C27 C29' 59.8(7) . . . . ? C26 C25 C27 C30 45.4(7) . . . . ? C24 C25 C27 C30 -136.3(6) . . . . ? C24 C23 C31 C33 94.8(7) . . . . ? C22 C23 C31 C33 -83.3(7) . . . . ? C24 C23 C31 C34 -145.7(5) . . . . ? C22 C23 C31 C34 36.2(7) . . . . ? C24 C23 C31 C32 -26.0(7) . . . . ? C22 C23 C31 C32 155.9(5) . . . . ? C8 C7 C35 C36 -114.8(5) . . . . ? C6 C7 C35 C36 66.1(5) . . . . ? C8 C7 C35 C40 67.6(5) . . . . ? C6 C7 C35 C40 -111.5(4) . . . . ? C40 C35 C36 C37 0.9(7) . . . . ? C7 C35 C36 C37 -176.8(4) . . . . ? C35 C36 C37 C38 0.4(7) . . . . ? C35 C36 C37 C41 179.9(4) . . . . ? C36 C37 C38 C39 -1.7(8) . . . . ? C41 C37 C38 C39 178.9(5) . . . . ? C37 C38 C39 C40 1.5(7) . . . . ? C37 C38 C39 C45 177.9(5) . . . . ? C38 C39 C40 C35 -0.2(7) . . . . ? C45 C39 C40 C35 -176.5(4) . . . . ? C36 C35 C40 C39 -1.0(6) . . . . ? C7 C35 C40 C39 176.6(4) . . . . ? C36 C37 C41 C43' -161.2(6) . . . . ? C38 C37 C41 C43' 18.3(8) . . . . ? C36 C37 C41 C44 113.9(7) . . . . ? C38 C37 C41 C44 -66.7(7) . . . . ? C36 C37 C41 C42' -36.0(8) . . . . ? C38 C37 C41 C42' 143.4(6) . . . . ? C36 C37 C41 C42 -10.7(8) . . . . ? C38 C37 C41 C42 168.7(6) . . . . ? C36 C37 C41 C44' 81.2(7) . . . . ? C38 C37 C41 C44' -99.4(7) . . . . ? C36 C37 C41 C43 -127.7(6) . . . . ? C38 C37 C41 C43 51.7(7) . . . . ? C38 C39 C45 C47 45.4(6) . . . . ? C40 C39 C45 C47 -138.4(5) . . . . ? C38 C39 C45 C48 165.8(5) . . . . ? C40 C39 C45 C48 -18.0(7) . . . . ? C38 C39 C45 C46 -73.9(6) . . . . ? C40 C39 C45 C46 102.4(5) . . . . ? C13 C12 C49 C54 -64.8(5) . . . . ? C11 C12 C49 C54 113.2(5) . . . . ? C13 C12 C49 C50 115.1(4) . . . . ? C11 C12 C49 C50 -66.8(5) . . . . ? C54 C49 C50 C51 -0.1(6) . . . . ? C12 C49 C50 C51 180.0(4) . . . . ? C49 C50 C51 C52 0.6(7) . . . . ? C49 C50 C51 C55 179.0(4) . . . . ? C50 C51 C52 C53 -0.3(7) . . . . ? C55 C51 C52 C53 -178.6(5) . . . . ? C51 C52 C53 C54 -0.5(7) . . . . ? C51 C52 C53 C59 178.8(4) . . . . ? C52 C53 C54 C49 1.0(7) . . . . ? C59 C53 C54 C49 -178.3(4) . . . . ? C50 C49 C54 C53 -0.7(6) . . . . ? C12 C49 C54 C53 179.2(4) . . . . ? C52 C51 C55 C57 115.8(6) . . . . ? C50 C51 C55 C57 -62.5(6) . . . . ? C52 C51 C55 C58 -3.3(7) . . . . ? C50 C51 C55 C58 178.4(5) . . . . ? C52 C51 C55 C56 -123.5(6) . . . . ? C50 C51 C55 C56 58.2(7) . . . . ? C54 C53 C59 C62 -177.3(5) . . . . ? C52 C53 C59 C62 3.4(7) . . . . ? C54 C53 C59 C60 -55.9(6) . . . . ? C52 C53 C59 C60 124.8(5) . . . . ? C54 C53 C59 C61 63.4(6) . . . . ? C52 C53 C59 C61 -115.9(5) . . . . ? C16 C17 C63 C64 -70.1(5) . . . . ? C18 C17 C63 C64 107.9(5) . . . . ? C16 C17 C63 C68 109.1(4) . . . . ? C18 C17 C63 C68 -72.9(5) . . . . ? C68 C63 C64 C65 -0.1(7) . . . . ? C17 C63 C64 C65 179.2(4) . . . . ? C63 C64 C65 C66 0.0(7) . . . . ? C63 C64 C65 C69 -177.9(4) . . . . ? C64 C65 C66 C67 -0.2(7) . . . . ? C69 C65 C66 C67 177.7(5) . . . . ? C65 C66 C67 C68 0.5(7) . . . . ? C65 C66 C67 C73 -178.2(4) . . . . ? C64 C63 C68 C67 0.3(6) . . . . ? C17 C63 C68 C67 -178.9(4) . . . . ? C66 C67 C68 C63 -0.5(7) . . . . ? C73 C67 C68 C63 178.2(4) . . . . ? C64 C65 C69 C72 -163.9(5) . . . . ? C66 C65 C69 C72 18.3(7) . . . . ? C64 C65 C69 C71 74.6(6) . . . . ? C66 C65 C69 C71 -103.3(6) . . . . ? C64 C65 C69 C70 -44.0(7) . . . . ? C66 C65 C69 C70 138.2(5) . . . . ? C66 C67 C73 C75' -25.5(11) . . . . ? C68 C67 C73 C75' 155.8(10) . . . . ? C66 C67 C73 C74 -120.7(6) . . . . ? C68 C67 C73 C74 60.6(6) . . . . ? C66 C67 C73 C76 117.2(5) . . . . ? C68 C67 C73 C76 -61.4(6) . . . . ? C66 C67 C73 C76' 97.1(9) . . . . ? C68 C67 C73 C76' -81.5(9) . . . . ? C66 C67 C73 C75 -0.5(7) . . . . ? C68 C67 C73 C75 -179.1(5) . . . . ? C66 C67 C73 C74' -148.8(9) . . . . ? C68 C67 C73 C74' 32.5(10) . . . . ? C83 Ru1 N5 C77 79(3) . . . . ? N2 Ru1 N5 C77 50.7(3) . . . . ? N3 Ru1 N5 C77 141.6(3) . . . . ? N4 Ru1 N5 C77 -129.1(3) . . . . ? N1 Ru1 N5 C77 -39.0(3) . . . . ? C83 Ru1 N5 C81 -96(3) . . . . ? N2 Ru1 N5 C81 -124.6(3) . . . . ? N3 Ru1 N5 C81 -33.8(3) . . . . ? N4 Ru1 N5 C81 55.6(3) . . . . ? N1 Ru1 N5 C81 145.7(3) . . . . ? C81 N5 C77 C78 -0.5(7) . . . . ? Ru1 N5 C77 C78 -176.0(4) . . . . ? N5 C77 C78 C79 0.3(7) . . . . ? C77 C78 C79 C80 0.0(7) . . . . ? C77 C78 C79 C82 -178.1(4) . . . . ? C78 C79 C80 C81 0.0(6) . . . . ? C82 C79 C80 C81 178.1(4) . . . . ? C77 N5 C81 C80 0.5(6) . . . . ? Ru1 N5 C81 C80 175.9(3) . . . . ? C79 C80 C81 N5 -0.2(7) . . . . ? C80 C79 C82 O2 -1.3(6) . . . . ? C78 C79 C82 O2 176.7(4) . . . . ? C80 C79 C82 O1 178.5(4) . . . . ? C78 C79 C82 O1 -3.4(6) . . . . ? N2 Ru1 C83 O3 36(12) . . . . ? N3 Ru1 C83 O3 -55(12) . . . . ? N4 Ru1 C83 O3 -144(12) . . . . ? N1 Ru1 C83 O3 125(12) . . . . ? N5 Ru1 C83 O3 8(14) . . . . ? C100 C101 C102 C103 172(2) . . . . ? C101 C102 C103 C104 172(2) . . . . ? C102 C103 C104 C105 63(3) . . . . ? C200 C201 C202 C203 159(3) . . . . ? C201 C202 C203 C204 164(3) . . . . ? C202 C203 C204 C205 -179(3) . . . . ? C300 C301 C302 C303 143(3) . . . . ? C301 C302 C303 C304 168(2) . . . . ? C302 C303 C304 C305 164(3) . . . . ? C400 C401 C402 C403 159(2) . . . . ? C401 C402 C403 C404 130(3) . . . . ? C402 C403 C404 C405 178(2) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.562 _refine_diff_density_min -0.739 _refine_diff_density_rms 0.137