Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_contact_author ; Prof. Mike Ward Department of Chemistry University of Sheffield SHEFFIELD S3 7HF ; _publ_contact_author_fax '0114 2229346' _publ_contact_author_email m.d.ward@sheffield.ac.uk _publ_contact_letter ; This CIF file contains details of the 2 crystal structures in the paper Hydrogen-bonded assemblies of Ru(II)-biimidazole complex cations... by S. Derossi et al, submitted to Dalton Trans. for publication. ; #======================================================== _publ_section_title ;Hydrogen-bonded assemblies of ruthenium(II)-biimidazole complex cations and cyanometallate anions; structures and photophysics ; _publ_contact_author_name 'Prof. Mike Ward' loop_ _publ_author_name 'Mike Ward' 'Harry Adams' 'Sofia Derossi' data_imw493 _database_code_depnum_ccdc_archive 'CCDC 622792' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H43 N18 O0.50 Ru2' _chemical_formula_weight 1082.14 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' Ru Ru -1.2594 0.8363 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 38.960(8) _cell_length_b 13.840(3) _cell_length_c 22.006(4) _cell_angle_alpha 90.00 _cell_angle_beta 117.77(3) _cell_angle_gamma 90.00 _cell_volume 10499(4) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.369 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4392 _exptl_absorpt_coefficient_mu 0.627 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7966 _exptl_absorpt_correction_T_max 0.9634 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker APEX-2' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 97496 _diffrn_reflns_av_R_equivalents 0.0589 _diffrn_reflns_av_sigmaI/netI 0.0441 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_h_max 49 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.18 _diffrn_reflns_theta_max 26.85 _reflns_number_total 11207 _reflns_number_gt 8457 _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^)+(0.0410P)^2^+8.7100P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11207 _refine_ls_number_parameters 618 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0612 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.0937 _refine_ls_wR_factor_gt 0.0866 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _refine_ls_shift/su_max 0.004 _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 Ru1 Ru 0.960133(6) -0.221070(18) 0.911419(12) 0.02411(7) Uani 1 1 d . . . C1 C 0.98416(9) -0.4178(2) 0.87898(18) 0.0344(8) Uani 1 1 d . . . H1 H 0.9633 -0.4076 0.8343 0.041 Uiso 1 1 calc R . . C2 C 1.00633(10) -0.4999(2) 0.8906(2) 0.0399(8) Uani 1 1 d . . . H2 H 1.0008 -0.5454 0.8549 0.048 Uiso 1 1 calc R . . C3 C 1.03666(10) -0.5146(3) 0.9552(2) 0.0450(9) Uani 1 1 d . . . H3 H 1.0528 -0.5699 0.9648 0.054 Uiso 1 1 calc R . . C4 C 1.04320(9) -0.4484(2) 1.00519(19) 0.0388(8) Uani 1 1 d . . . H4 H 1.0638 -0.4579 1.0502 0.047 Uiso 1 1 calc R . . C5 C 1.01989(8) -0.3673(2) 0.99071(16) 0.0279(7) Uani 1 1 d . . . C6 C 1.02509(8) -0.2924(2) 1.04036(16) 0.0288(7) Uani 1 1 d . . . C7 C 1.05086(9) -0.2992(3) 1.10983(17) 0.0391(9) Uani 1 1 d . . . H7 H 1.0662 -0.3557 1.1274 0.047 Uiso 1 1 calc R . . C8 C 1.05426(10) -0.2248(3) 1.15296(17) 0.0437(9) Uani 1 1 d . . . H8 H 1.0717 -0.2296 1.2007 0.052 Uiso 1 1 calc R . . C9 C 1.03241(9) -0.1434(3) 1.12695(16) 0.0382(8) Uani 1 1 d . . . H9A H 1.0346 -0.0905 1.1560 0.046 Uiso 1 1 calc R . . C10 C 1.00710(8) -0.1397(3) 1.05736(16) 0.0327(7) Uani 1 1 d . . . H10 H 0.9921 -0.0829 1.0392 0.039 Uiso 1 1 calc R . . C11 C 0.93488(8) -0.0973(2) 0.90519(15) 0.0293(7) Uani 1 1 d . . . C12 C 0.99564(8) -0.1548(2) 0.87912(15) 0.0316(7) Uani 1 1 d . . . C13 C 0.92052(9) -0.2496(2) 0.81617(17) 0.0284(7) Uani 1 1 d . . . C14 C 0.92389(8) -0.2756(2) 0.94478(16) 0.0279(7) Uani 1 1 d . . . N1 N 0.99057(6) -0.35220(18) 0.92710(13) 0.0279(6) Uani 1 1 d . . . N2 N 1.00286(7) -0.21223(18) 1.01472(13) 0.0275(6) Uani 1 1 d . . . N10 N 0.90302(8) -0.2991(2) 0.96613(15) 0.0387(7) Uani 1 1 d . . . N11 N 1.01584(8) -0.1149(2) 0.86262(14) 0.0481(8) Uani 1 1 d . . . N12 N 0.89704(7) -0.2697(2) 0.76180(13) 0.0349(6) Uani 1 1 d . . . N13 N 0.91948(7) -0.0248(2) 0.90307(14) 0.0381(7) Uani 1 1 d . . . Ru2 Ru 0.798525(6) 0.293133(18) 0.822980(11) 0.02426(7) Uani 1 1 d . . . N3 N 0.85101(6) 0.24835(18) 0.90309(12) 0.0244(5) Uani 1 1 d . . . N4 N 0.80875(7) 0.16681(19) 0.78345(12) 0.0270(6) Uani 1 1 d . . . N5 N 0.79883(6) 0.41854(18) 0.87036(12) 0.0277(6) Uani 1 1 d . . . N6 N 0.83076(6) 0.3781(2) 0.79378(12) 0.0293(6) Uani 1 1 d . . . N7 N 0.74524(6) 0.32165(18) 0.74324(12) 0.0259(5) Uani 1 1 d . . . N8 N 0.76370(7) 0.21437(17) 0.85037(11) 0.0237(5) Uani 1 1 d . . . N9 N 0.84794(7) 0.0461(2) 0.79615(13) 0.0348(6) Uani 1 1 d . . . H9 H 0.8683 0.0077 0.8146 0.042 Uiso 1 1 calc R . . N14 N 0.89918(6) 0.14526(18) 0.94259(12) 0.0256(6) Uani 1 1 d . . . H14 H 0.9135 0.0950 0.9446 0.031 Uiso 1 1 calc R . . C15 C 0.77555(8) 0.1544(2) 0.90398(14) 0.0282(7) Uani 1 1 d . . . H15 H 0.8025 0.1500 0.9345 0.034 Uiso 1 1 calc R . . C16 C 0.75056(9) 0.0992(2) 0.91675(15) 0.0333(8) Uani 1 1 d . . . H16 H 0.7601 0.0568 0.9551 0.040 Uiso 1 1 calc R . . C17 C 0.71136(9) 0.1059(3) 0.87332(16) 0.0365(8) Uani 1 1 d . . . H17 H 0.6935 0.0681 0.8813 0.044 Uiso 1 1 calc R . . C18 C 0.69841(8) 0.1676(2) 0.81845(15) 0.0307(7) Uani 1 1 d . . . H18 H 0.6714 0.1742 0.7886 0.037 Uiso 1 1 calc R . . C19 C 0.72503(8) 0.2202(2) 0.80690(14) 0.0246(6) Uani 1 1 d . . . C20 C 0.71468(8) 0.2822(2) 0.74719(14) 0.0248(6) Uani 1 1 d . . . C21 C 0.67698(8) 0.2973(2) 0.69627(15) 0.0281(7) Uani 1 1 d . . . H21 H 0.6558 0.2698 0.7002 0.034 Uiso 1 1 calc R . . C22 C 0.67064(8) 0.3525(2) 0.64018(15) 0.0310(7) Uani 1 1 d . . . H22 H 0.6450 0.3626 0.6044 0.037 Uiso 1 1 calc R . . C23 C 0.70178(8) 0.3929(2) 0.63647(15) 0.0328(7) Uani 1 1 d . . . H23 H 0.6980 0.4320 0.5984 0.039 Uiso 1 1 calc R . . C24 C 0.73858(8) 0.3760(2) 0.68886(15) 0.0317(7) Uani 1 1 d . . . H24 H 0.7600 0.4042 0.6861 0.038 Uiso 1 1 calc R . . C25 C 0.78016(9) 0.4362(3) 0.90656(16) 0.0353(8) Uani 1 1 d . . . H25 H 0.7638 0.3873 0.9092 0.042 Uiso 1 1 calc R . . C26 C 0.78334(10) 0.5205(3) 0.93989(18) 0.0449(9) Uani 1 1 d . . . H26 H 0.7690 0.5306 0.9644 0.054 Uiso 1 1 calc R . . C27 C 0.80727(11) 0.5907(3) 0.9380(2) 0.0522(10) Uani 1 1 d . . . H27 H 0.8106 0.6492 0.9627 0.063 Uiso 1 1 calc R . . C28 C 0.82641(10) 0.5764(3) 0.90054(18) 0.0448(9) Uani 1 1 d . . . H28 H 0.8427 0.6255 0.8978 0.054 Uiso 1 1 calc R . . C29 C 0.82198(8) 0.4896(2) 0.86639(16) 0.0330(7) Uani 1 1 d . . . C30 C 0.84045(8) 0.4659(2) 0.82404(16) 0.0312(7) Uani 1 1 d . . . C31 C 0.86538(9) 0.5275(3) 0.81387(17) 0.0380(8) Uani 1 1 d . . . H31 H 0.8727 0.5878 0.8370 0.046 Uiso 1 1 calc R . . C32 C 0.87908(9) 0.4992(3) 0.76977(18) 0.0414(9) Uani 1 1 d . . . H32 H 0.8958 0.5408 0.7614 0.050 Uiso 1 1 calc R . . C33 C 0.86885(9) 0.4107(3) 0.73732(17) 0.0421(9) Uani 1 1 d . . . H33 H 0.8782 0.3910 0.7063 0.051 Uiso 1 1 calc R . . C34 C 0.84497(8) 0.3522(3) 0.75080(16) 0.0358(8) Uani 1 1 d . . . H34 H 0.8381 0.2909 0.7290 0.043 Uiso 1 1 calc R . . C35 C 0.79251(9) 0.1093(3) 0.72521(16) 0.0361(8) Uani 1 1 d . . . H35 H 0.7682 0.1203 0.6861 0.043 Uiso 1 1 calc R . . C36 C 0.81679(10) 0.0352(3) 0.73304(17) 0.0386(8) Uani 1 1 d . . . H36 H 0.8129 -0.0148 0.7008 0.046 Uiso 1 1 calc R . . C37 C 0.84239(8) 0.1245(2) 0.82499(15) 0.0259(7) Uani 1 1 d . . . C38 C 0.86511(8) 0.1691(2) 0.88985(14) 0.0253(7) Uani 1 1 d . . . C39 C 0.90774(8) 0.2125(2) 0.99266(15) 0.0268(7) Uani 1 1 d . . . H39 H 0.9301 0.2142 1.0364 0.032 Uiso 1 1 calc R . . C40 C 0.87760(8) 0.2772(2) 0.96731(15) 0.0277(7) Uani 1 1 d . . . H40 H 0.8756 0.3330 0.9906 0.033 Uiso 1 1 calc R . . N1S N 0.80056(9) -0.0978(3) 0.59515(15) 0.0510(8) Uani 1 1 d . . . N2S N 0.77929(12) -0.6677(3) 0.57752(19) 0.0765(12) Uani 1 1 d . . . N3S N 0.85351(9) -0.0132(2) 0.51121(14) 0.0447(7) Uani 1 1 d . . . C1S C 0.82096(10) -0.1542(3) 0.59334(16) 0.0410(9) Uani 1 1 d . . . C2S C 0.84721(11) -0.2266(3) 0.59102(19) 0.0530(11) Uani 1 1 d . . . H2S1 H 0.8643 -0.2494 0.6377 0.080 Uiso 1 1 calc R . . H2S2 H 0.8628 -0.1982 0.5713 0.080 Uiso 1 1 calc R . . H2S3 H 0.8322 -0.2810 0.5626 0.080 Uiso 1 1 calc R . . C3S C 0.79286(12) -0.7370(4) 0.57102(18) 0.0587(12) Uani 1 1 d . . . C4S C 0.80970(14) -0.8253(4) 0.5606(2) 0.0838(16) Uani 1 1 d . . . H4S1 H 0.8372 -0.8146 0.5745 0.126 Uiso 1 1 calc R . . H4S2 H 0.7962 -0.8433 0.5119 0.126 Uiso 1 1 calc R . . H4S3 H 0.8070 -0.8773 0.5883 0.126 Uiso 1 1 calc R . . C5S C 0.88202(10) 0.0263(3) 0.53399(16) 0.0357(8) Uani 1 1 d . . . C6S C 0.91872(10) 0.0774(3) 0.56259(19) 0.0500(10) Uani 1 1 d . . . H6S1 H 0.9198 0.1179 0.5270 0.075 Uiso 1 1 calc R . . H6S2 H 0.9401 0.0307 0.5794 0.075 Uiso 1 1 calc R . . H6S3 H 0.9211 0.1182 0.6007 0.075 Uiso 1 1 calc R . . N4S N 0.89271(14) 0.1237(4) 0.6970(2) 0.0869(15) Uani 1 1 d . . . C7S C 0.90301(16) 0.0460(5) 0.7064(2) 0.0766(18) Uani 1 1 d . . . C8S C 0.91505(18) -0.0515(4) 0.7191(2) 0.110(2) Uani 1 1 d . . . H8S1 H 0.9281 -0.0634 0.7687 0.165 Uiso 1 1 calc R . . H8S2 H 0.9331 -0.0648 0.7006 0.165 Uiso 1 1 calc R . . H8S3 H 0.8924 -0.0938 0.6969 0.165 Uiso 1 1 calc R . . O1 O 1.0000(6) -0.9777(3) 0.7500(3) 0.0855(14) Uiso 1 2 d SR . . 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 0.01443(12) 0.02484(15) 0.03037(13) 0.00051(11) 0.00816(10) 0.00149(9) C1 0.0306(17) 0.031(2) 0.046(2) -0.0018(16) 0.0215(15) -0.0030(14) C2 0.045(2) 0.0242(19) 0.070(2) -0.0002(17) 0.042(2) -0.0004(15) C3 0.037(2) 0.031(2) 0.081(3) 0.017(2) 0.040(2) 0.0107(16) C4 0.0250(17) 0.036(2) 0.059(2) 0.0187(18) 0.0226(16) 0.0066(14) C5 0.0165(14) 0.0270(18) 0.0395(17) 0.0092(14) 0.0124(13) -0.0001(12) C6 0.0169(14) 0.0303(19) 0.0375(17) 0.0104(14) 0.0111(13) -0.0003(13) C7 0.0236(16) 0.041(2) 0.045(2) 0.0176(17) 0.0091(14) -0.0007(14) C8 0.0333(19) 0.061(3) 0.0300(17) 0.0070(18) 0.0086(15) -0.0101(18) C9 0.0269(17) 0.051(2) 0.0345(18) -0.0069(17) 0.0125(14) -0.0110(16) C10 0.0206(15) 0.038(2) 0.0385(18) -0.0005(16) 0.0127(14) -0.0038(14) C11 0.0181(15) 0.037(2) 0.0311(16) -0.0006(14) 0.0101(13) -0.0031(14) C12 0.0171(15) 0.040(2) 0.0302(16) 0.0004(15) 0.0048(13) 0.0018(14) C13 0.0236(16) 0.0234(18) 0.0432(19) 0.0015(14) 0.0197(15) 0.0049(13) C14 0.0200(15) 0.0208(17) 0.0357(17) -0.0016(13) 0.0070(13) 0.0006(12) N1 0.0189(12) 0.0262(15) 0.0409(15) 0.0038(12) 0.0159(11) 0.0022(11) N2 0.0164(12) 0.0302(16) 0.0355(14) 0.0006(12) 0.0119(11) -0.0039(11) N10 0.0262(14) 0.0328(17) 0.0588(19) 0.0049(14) 0.0212(14) -0.0013(12) N11 0.0260(15) 0.074(2) 0.0394(16) 0.0107(16) 0.0114(13) -0.0063(15) N12 0.0222(14) 0.0471(19) 0.0301(14) -0.0009(13) 0.0078(12) 0.0009(12) N13 0.0282(15) 0.0315(18) 0.0553(18) 0.0009(14) 0.0201(13) 0.0050(13) Ru2 0.01477(12) 0.02976(16) 0.02387(12) 0.00278(10) 0.00530(9) -0.00227(10) N3 0.0190(12) 0.0262(15) 0.0239(12) 0.0027(11) 0.0065(10) -0.0036(10) N4 0.0218(13) 0.0324(16) 0.0256(13) 0.0003(11) 0.0101(10) -0.0041(11) N5 0.0166(12) 0.0307(16) 0.0282(13) 0.0042(11) 0.0040(10) -0.0035(11) N6 0.0152(12) 0.0380(17) 0.0273(13) 0.0080(12) 0.0037(10) -0.0004(11) N7 0.0185(12) 0.0302(15) 0.0258(13) 0.0020(11) 0.0078(10) -0.0001(10) N8 0.0218(12) 0.0232(15) 0.0225(12) -0.0014(11) 0.0073(10) -0.0016(10) N9 0.0296(14) 0.0360(18) 0.0376(15) -0.0003(13) 0.0148(12) 0.0039(12) N14 0.0157(12) 0.0294(15) 0.0298(13) 0.0048(11) 0.0090(10) 0.0024(10) C15 0.0218(15) 0.0329(19) 0.0235(15) -0.0005(13) 0.0051(12) -0.0028(13) C16 0.0305(17) 0.039(2) 0.0264(16) 0.0051(14) 0.0096(13) -0.0048(14) C17 0.0275(17) 0.043(2) 0.0374(18) 0.0057(16) 0.0138(14) -0.0101(15) C18 0.0174(14) 0.038(2) 0.0323(16) 0.0011(15) 0.0075(12) -0.0048(13) C19 0.0178(14) 0.0257(18) 0.0272(15) -0.0018(13) 0.0078(12) -0.0022(12) C20 0.0205(14) 0.0254(18) 0.0254(14) -0.0014(13) 0.0080(12) -0.0025(12) C21 0.0178(14) 0.032(2) 0.0313(16) 0.0014(14) 0.0086(12) -0.0015(13) C22 0.0180(15) 0.0318(19) 0.0328(17) 0.0013(14) 0.0032(12) 0.0021(13) C23 0.0248(16) 0.039(2) 0.0283(16) 0.0062(14) 0.0071(13) 0.0021(14) C24 0.0218(15) 0.039(2) 0.0309(16) 0.0070(15) 0.0092(13) -0.0021(14) C25 0.0256(16) 0.041(2) 0.0354(18) 0.0013(16) 0.0111(14) -0.0003(15) C26 0.042(2) 0.044(2) 0.050(2) -0.0087(18) 0.0231(18) -0.0050(17) C27 0.053(2) 0.042(2) 0.060(2) -0.0271(19) 0.024(2) -0.0152(19) C28 0.0349(19) 0.038(2) 0.053(2) -0.0034(18) 0.0130(17) -0.0126(16) C29 0.0209(15) 0.032(2) 0.0349(17) 0.0060(15) 0.0040(13) -0.0030(13) C30 0.0180(15) 0.032(2) 0.0341(17) 0.0098(15) 0.0039(13) -0.0019(13) C31 0.0211(16) 0.040(2) 0.0433(19) 0.0148(16) 0.0067(14) -0.0043(14) C32 0.0241(17) 0.044(2) 0.048(2) 0.0181(18) 0.0101(15) -0.0058(15) C33 0.0290(18) 0.055(3) 0.0408(19) 0.0164(18) 0.0147(15) 0.0035(17) C34 0.0209(15) 0.049(2) 0.0339(17) 0.0103(16) 0.0100(13) 0.0037(15) C35 0.0286(17) 0.044(2) 0.0301(17) -0.0013(15) 0.0091(14) -0.0063(15) C36 0.042(2) 0.037(2) 0.0337(18) -0.0107(15) 0.0146(15) -0.0018(16) C37 0.0209(15) 0.0290(18) 0.0278(15) -0.0003(14) 0.0113(12) -0.0013(13) C38 0.0180(14) 0.0310(19) 0.0269(15) 0.0040(13) 0.0105(12) -0.0013(13) C39 0.0182(14) 0.0314(19) 0.0280(15) 0.0036(14) 0.0084(12) -0.0024(13) C40 0.0199(15) 0.0340(19) 0.0246(14) 0.0016(13) 0.0066(12) -0.0054(13) N1S 0.0368(17) 0.074(3) 0.0435(18) -0.0068(16) 0.0194(14) 0.0067(17) N2S 0.079(3) 0.095(3) 0.058(2) -0.031(2) 0.035(2) -0.012(3) N3S 0.0388(18) 0.050(2) 0.0369(16) 0.0012(14) 0.0107(14) 0.0023(15) C1S 0.0366(19) 0.059(3) 0.0265(17) -0.0028(17) 0.0140(15) 0.0041(18) C2S 0.047(2) 0.073(3) 0.044(2) 0.007(2) 0.0261(18) 0.021(2) C3S 0.038(2) 0.102(4) 0.0279(19) -0.005(2) 0.0092(17) -0.005(2) C4S 0.063(3) 0.110(4) 0.076(3) 0.036(3) 0.030(3) 0.037(3) C5S 0.039(2) 0.038(2) 0.0279(17) 0.0078(15) 0.0142(15) 0.0100(16) C6S 0.046(2) 0.060(3) 0.043(2) 0.0081(19) 0.0198(18) -0.0046(19) N4S 0.078(3) 0.122(4) 0.049(2) -0.018(3) 0.020(2) -0.025(3) C7S 0.073(4) 0.112(5) 0.031(2) -0.006(3) 0.013(2) -0.046(4) C8S 0.142(5) 0.075(4) 0.054(3) 0.021(3) -0.005(3) -0.041(4) _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 C11 1.948(3) . ? Ru1 C13 1.979(3) . ? Ru1 C14 2.017(3) . ? Ru1 C12 2.043(3) . ? Ru1 N2 2.104(3) . ? Ru1 N1 2.107(2) . ? C1 N1 1.327(4) . ? C1 C2 1.377(4) . ? C1 H1 0.9500 . ? C2 C3 1.376(5) . ? C2 H2 0.9500 . ? C3 C4 1.360(5) . ? C3 H3 0.9500 . ? C4 C5 1.385(4) . ? C4 H4 0.9500 . ? C5 N1 1.348(4) . ? C5 C6 1.450(4) . ? C6 N2 1.358(4) . ? C6 C7 1.387(4) . ? C7 C8 1.364(5) . ? C7 H7 0.9500 . ? C8 C9 1.367(5) . ? C8 H8 0.9500 . ? C9 C10 1.383(4) . ? C9 H9A 0.9500 . ? C10 N2 1.331(4) . ? C10 H10 0.9500 . ? C11 N13 1.160(4) . ? C12 N11 1.150(4) . ? C13 N12 1.151(4) . ? C14 N10 1.159(4) . ? Ru2 N5 2.022(3) . ? Ru2 N6 2.031(2) . ? Ru2 N7 2.037(2) . ? Ru2 N8 2.038(2) . ? Ru2 N4 2.072(3) . ? Ru2 N3 2.077(2) . ? N3 C38 1.318(4) . ? N3 C40 1.366(4) . ? N4 C37 1.334(4) . ? N4 C35 1.386(4) . ? N5 C25 1.328(4) . ? N5 C29 1.364(4) . ? N6 C34 1.348(4) . ? N6 C30 1.353(4) . ? N7 C24 1.333(4) . ? N7 C20 1.349(4) . ? N8 C15 1.336(4) . ? N8 C19 1.359(3) . ? N9 C37 1.325(4) . ? N9 C36 1.362(4) . ? N9 H9 0.8800 . ? N14 C38 1.335(3) . ? N14 C39 1.359(4) . ? N14 H14 0.8800 . ? C15 C16 1.366(4) . ? C15 H15 0.9500 . ? C16 C17 1.376(4) . ? C16 H16 0.9500 . ? C17 C18 1.369(4) . ? C17 H17 0.9500 . ? C18 C19 1.384(4) . ? C18 H18 0.9500 . ? C19 C20 1.460(4) . ? C20 C21 1.387(4) . ? C21 C22 1.372(4) . ? C21 H21 0.9500 . ? C22 C23 1.373(4) . ? C22 H22 0.9500 . ? C23 C24 1.378(4) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.354(5) . ? C25 H25 0.9500 . ? C26 C27 1.360(5) . ? C26 H26 0.9500 . ? C27 C28 1.359(5) . ? C27 H27 0.9500 . ? C28 C29 1.385(5) . ? C28 H28 0.9500 . ? C29 C30 1.455(4) . ? C30 C31 1.387(4) . ? C31 C32 1.365(5) . ? C31 H31 0.9500 . ? C32 C33 1.380(5) . ? C32 H32 0.9500 . ? C33 C34 1.366(4) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C36 1.351(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.423(4) . ? C39 C40 1.373(4) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? N1S C1S 1.128(4) . ? N2S C3S 1.136(6) . ? N3S C5S 1.125(4) . ? C1S C2S 1.449(5) . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? C3S C4S 1.455(7) . ? C4S H4S1 0.9800 . ? C4S H4S2 0.9800 . ? C4S H4S3 0.9800 . ? C5S C6S 1.450(5) . ? C6S H6S1 0.9800 . ? C6S H6S2 0.9800 . ? C6S H6S3 0.9800 . ? N4S C7S 1.132(7) . ? C7S C8S 1.413(8) . ? C8S H8S1 0.9800 . ? C8S H8S2 0.9800 . ? C8S H8S3 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 C11 Ru1 C13 88.97(12) . . ? C11 Ru1 C14 86.47(12) . . ? C13 Ru1 C14 88.75(12) . . ? C11 Ru1 C12 89.01(12) . . ? C13 Ru1 C12 92.38(12) . . ? C14 Ru1 C12 175.32(13) . . ? C11 Ru1 N2 98.30(11) . . ? C13 Ru1 N2 171.81(12) . . ? C14 Ru1 N2 87.94(11) . . ? C12 Ru1 N2 91.53(10) . . ? C11 Ru1 N1 175.08(11) . . ? C13 Ru1 N1 95.92(11) . . ? C14 Ru1 N1 93.11(11) . . ? C12 Ru1 N1 91.30(11) . . ? N2 Ru1 N1 76.79(10) . . ? N1 C1 C2 123.2(3) . . ? N1 C1 H1 118.4 . . ? C2 C1 H1 118.4 . . ? C3 C2 C1 118.4(3) . . ? C3 C2 H2 120.8 . . ? C1 C2 H2 120.8 . . ? C4 C3 C2 118.9(3) . . ? C4 C3 H3 120.6 . . ? C2 C3 H3 120.6 . . ? C3 C4 C5 120.3(3) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? N1 C5 C4 120.8(3) . . ? N1 C5 C6 115.1(3) . . ? C4 C5 C6 124.0(3) . . ? N2 C6 C7 120.5(3) . . ? N2 C6 C5 115.6(3) . . ? C7 C6 C5 123.9(3) . . ? C8 C7 C6 120.1(3) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? C7 C8 C9 119.4(3) . . ? C7 C8 H8 120.3 . . ? C9 C8 H8 120.3 . . ? C8 C9 C10 118.5(3) . . ? C8 C9 H9A 120.7 . . ? C10 C9 H9A 120.7 . . ? N2 C10 C9 122.9(3) . . ? N2 C10 H10 118.5 . . ? C9 C10 H10 118.5 . . ? N13 C11 Ru1 177.7(3) . . ? N11 C12 Ru1 177.5(3) . . ? N12 C13 Ru1 177.1(3) . . ? N10 C14 Ru1 174.1(3) . . ? C1 N1 C5 118.4(3) . . ? C1 N1 Ru1 125.2(2) . . ? C5 N1 Ru1 116.3(2) . . ? C10 N2 C6 118.5(3) . . ? C10 N2 Ru1 125.6(2) . . ? C6 N2 Ru1 115.6(2) . . ? N5 Ru2 N6 79.07(10) . . ? N5 Ru2 N7 92.10(10) . . ? N6 Ru2 N7 98.48(9) . . ? N5 Ru2 N8 98.70(9) . . ? N6 Ru2 N8 176.51(10) . . ? N7 Ru2 N8 78.86(9) . . ? N5 Ru2 N4 169.90(9) . . ? N6 Ru2 N4 95.01(10) . . ? N7 Ru2 N4 96.89(10) . . ? N8 Ru2 N4 87.58(9) . . ? N5 Ru2 N3 92.95(10) . . ? N6 Ru2 N3 86.10(9) . . ? N7 Ru2 N3 173.75(10) . . ? N8 Ru2 N3 96.73(9) . . ? N4 Ru2 N3 78.39(9) . . ? C38 N3 C40 106.2(2) . . ? C38 N3 Ru2 114.04(18) . . ? C40 N3 Ru2 139.7(2) . . ? C37 N4 C35 105.2(3) . . ? C37 N4 Ru2 113.7(2) . . ? C35 N4 Ru2 141.1(2) . . ? C25 N5 C29 118.0(3) . . ? C25 N5 Ru2 126.4(2) . . ? C29 N5 Ru2 115.5(2) . . ? C34 N6 C30 118.2(3) . . ? C34 N6 Ru2 125.8(2) . . ? C30 N6 Ru2 115.9(2) . . ? C24 N7 C20 118.6(2) . . ? C24 N7 Ru2 125.23(19) . . ? C20 N7 Ru2 116.22(19) . . ? C15 N8 C19 118.1(2) . . ? C15 N8 Ru2 126.11(19) . . ? C19 N8 Ru2 115.62(19) . . ? C37 N9 C36 108.2(3) . . ? C37 N9 H9 125.9 . . ? C36 N9 H9 125.9 . . ? C38 N14 C39 107.7(3) . . ? C38 N14 H14 126.1 . . ? C39 N14 H14 126.1 . . ? N8 C15 C16 122.9(3) . . ? N8 C15 H15 118.6 . . ? C16 C15 H15 118.6 . . ? C15 C16 C17 119.1(3) . . ? C15 C16 H16 120.4 . . ? C17 C16 H16 120.4 . . ? C18 C17 C16 119.2(3) . . ? C18 C17 H17 120.4 . . ? C16 C17 H17 120.4 . . ? C17 C18 C19 119.4(3) . . ? C17 C18 H18 120.3 . . ? C19 C18 H18 120.3 . . ? N8 C19 C18 121.3(3) . . ? N8 C19 C20 114.8(2) . . ? C18 C19 C20 123.9(3) . . ? N7 C20 C21 121.4(3) . . ? N7 C20 C19 114.5(2) . . ? C21 C20 C19 124.1(3) . . ? C22 C21 C20 119.3(3) . . ? C22 C21 H21 120.3 . . ? C20 C21 H21 120.3 . . ? C21 C22 C23 119.1(3) . . ? C21 C22 H22 120.4 . . ? C23 C22 H22 120.4 . . ? C22 C23 C24 119.0(3) . . ? C22 C23 H23 120.5 . . ? C24 C23 H23 120.5 . . ? N7 C24 C23 122.6(3) . . ? N7 C24 H24 118.7 . . ? C23 C24 H24 118.7 . . ? N5 C25 C26 123.1(3) . . ? N5 C25 H25 118.5 . . ? C26 C25 H25 118.5 . . ? C25 C26 C27 119.4(3) . . ? C25 C26 H26 120.3 . . ? C27 C26 H26 120.3 . . ? C28 C27 C26 119.5(3) . . ? C28 C27 H27 120.3 . . ? C26 C27 H27 120.3 . . ? C27 C28 C29 119.4(3) . . ? C27 C28 H28 120.3 . . ? C29 C28 H28 120.3 . . ? N5 C29 C28 120.6(3) . . ? N5 C29 C30 114.7(3) . . ? C28 C29 C30 124.7(3) . . ? N6 C30 C31 121.9(3) . . ? N6 C30 C29 114.2(3) . . ? C31 C30 C29 123.9(3) . . ? C32 C31 C30 118.3(3) . . ? C32 C31 H31 120.8 . . ? C30 C31 H31 120.8 . . ? C31 C32 C33 120.5(3) . . ? C31 C32 H32 119.7 . . ? C33 C32 H32 119.7 . . ? C34 C33 C32 118.4(3) . . ? C34 C33 H33 120.8 . . ? C32 C33 H33 120.8 . . ? N6 C34 C33 122.6(3) . . ? N6 C34 H34 118.7 . . ? C33 C34 H34 118.7 . . ? C36 C35 N4 109.1(3) . . ? C36 C35 H35 125.4 . . ? N4 C35 H35 125.4 . . ? C35 C36 N9 106.5(3) . . ? C35 C36 H36 126.8 . . ? N9 C36 H36 126.8 . . ? N9 C37 N4 111.0(3) . . ? N9 C37 C38 132.2(3) . . ? N4 C37 C38 116.8(3) . . ? N3 C38 N14 111.2(3) . . ? N3 C38 C37 117.0(3) . . ? N14 C38 C37 131.8(3) . . ? N14 C39 C40 106.1(3) . . ? N14 C39 H39 127.0 . . ? C40 C39 H39 127.0 . . ? N3 C40 C39 108.8(3) . . ? N3 C40 H40 125.6 . . ? C39 C40 H40 125.6 . . ? N1S C1S C2S 179.9(4) . . ? C1S C2S H2S1 109.5 . . ? C1S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 109.5 . . ? C1S C2S H2S3 109.5 . . ? H2S1 C2S H2S3 109.5 . . ? H2S2 C2S H2S3 109.5 . . ? N2S C3S C4S 178.4(4) . . ? C3S C4S H4S1 109.5 . . ? C3S C4S H4S2 109.5 . . ? H4S1 C4S H4S2 109.5 . . ? C3S C4S H4S3 109.5 . . ? H4S1 C4S H4S3 109.5 . . ? H4S2 C4S H4S3 109.5 . . ? N3S C5S C6S 179.4(4) . . ? C5S C6S H6S1 109.5 . . ? C5S C6S H6S2 109.5 . . ? H6S1 C6S H6S2 109.5 . . ? C5S C6S H6S3 109.5 . . ? H6S1 C6S H6S3 109.5 . . ? H6S2 C6S H6S3 109.5 . . ? N4S C7S C8S 178.0(7) . . ? C7S C8S H8S1 109.5 . . ? C7S C8S H8S2 109.5 . . ? H8S1 C8S H8S2 109.5 . . ? C7S C8S H8S3 109.5 . . ? H8S1 C8S H8S3 109.5 . . ? H8S2 C8S H8S3 109.5 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.240 _refine_diff_density_min -1.475 _refine_diff_density_rms 0.086 #===END data_imw607 _database_code_depnum_ccdc_archive 'CCDC 622793' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C66 H55 Co N26 Ru2' _chemical_formula_weight 1473.43 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' Co Co 0.3494 0.9721 '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 monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 45.310(9) _cell_length_b 14.860(3) _cell_length_c 22.980(5) _cell_angle_alpha 90.00 _cell_angle_beta 117.90(3) _cell_angle_gamma 90.00 _cell_volume 13674(5) _cell_formula_units_Z 8 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.431 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5984 _exptl_absorpt_coefficient_mu 0.737 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8092 _exptl_absorpt_correction_T_max 0.8203 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(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 'Bruker APEX-2' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 293518 _diffrn_reflns_av_R_equivalents 0.1301 _diffrn_reflns_av_sigmaI/netI 0.0745 _diffrn_reflns_limit_h_min -58 _diffrn_reflns_limit_h_max 58 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.02 _diffrn_reflns_theta_max 27.53 _reflns_number_total 15632 _reflns_number_gt 9301 _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^)+(0.0709P)^2^+78.1028P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15632 _refine_ls_number_parameters 827 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1235 _refine_ls_R_factor_gt 0.0616 _refine_ls_wR_factor_ref 0.1746 _refine_ls_wR_factor_gt 0.1435 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.004 _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 Ru1 Ru 0.216855(10) 0.01220(3) 0.163807(18) 0.02324(11) Uani 1 1 d . . . Ru2 Ru 0.086193(11) 0.00979(3) 0.24902(2) 0.03143(13) Uani 1 1 d . . . N11 N 0.21581(11) -0.0709(3) 0.0912(2) 0.0264(9) Uani 1 1 d . . . C12 C 0.19887(12) -0.1495(3) 0.0832(2) 0.0255(11) Uani 1 1 d . . . C13 C 0.19314(13) -0.2087(3) 0.0319(2) 0.0278(11) Uani 1 1 d . . . H13A H 0.1802 -0.2600 0.0252 0.033 Uiso 1 1 calc R . . C14 C 0.20712(13) -0.1894(3) -0.0087(2) 0.0314(12) Uani 1 1 d . . . H14A H 0.2035 -0.2275 -0.0435 0.038 Uiso 1 1 calc R . . C15 C 0.22655(14) -0.1131(3) 0.0028(3) 0.0338(13) Uani 1 1 d . . . H15A H 0.2374 -0.1017 -0.0222 0.041 Uiso 1 1 calc R . . C16 C 0.22963(13) -0.0542(3) 0.0515(2) 0.0293(11) Uani 1 1 d . . . H16A H 0.2416 -0.0012 0.0573 0.035 Uiso 1 1 calc R . . N21 N 0.19930(10) -0.1048(3) 0.18368(19) 0.0252(9) Uani 1 1 d . . . C22 C 0.18958(12) -0.1688(3) 0.1359(2) 0.0259(11) Uani 1 1 d . . . C23 C 0.17435(13) -0.2491(3) 0.1400(2) 0.0288(11) Uani 1 1 d . . . H23A H 0.1672 -0.2916 0.1064 0.035 Uiso 1 1 calc R . . C24 C 0.17014(13) -0.2638(3) 0.1953(2) 0.0291(11) Uani 1 1 d . . . H24A H 0.1606 -0.3171 0.1999 0.035 Uiso 1 1 calc R . . C25 C 0.18017(13) -0.1988(3) 0.2430(2) 0.0300(12) Uani 1 1 d . . . H25A H 0.1772 -0.2076 0.2800 0.036 Uiso 1 1 calc R . . C26 C 0.19455(13) -0.1205(3) 0.2364(2) 0.0299(12) Uani 1 1 d . . . H26A H 0.2012 -0.0772 0.2694 0.036 Uiso 1 1 calc R . . N31 N 0.26494(11) -0.0143(3) 0.2333(2) 0.0281(9) Uani 1 1 d . . . C32 C 0.27431(13) 0.0194(3) 0.2946(2) 0.0285(11) Uani 1 1 d . . . C33 C 0.30514(14) 0.0015(4) 0.3471(3) 0.0376(13) Uani 1 1 d . . . H33A H 0.3105 0.0233 0.3888 0.045 Uiso 1 1 calc R . . C34 C 0.32783(15) -0.0490(4) 0.3373(3) 0.0501(16) Uani 1 1 d . . . H34A H 0.3487 -0.0620 0.3723 0.060 Uiso 1 1 calc R . . C35 C 0.31920(16) -0.0803(4) 0.2740(3) 0.0494(16) Uani 1 1 d . . . H35A H 0.3344 -0.1127 0.2658 0.059 Uiso 1 1 calc R . . C36 C 0.28760(13) -0.0623(4) 0.2238(3) 0.0353(13) Uani 1 1 d . . . H36A H 0.2817 -0.0842 0.1819 0.042 Uiso 1 1 calc R . . N41 N 0.21999(11) 0.0857(3) 0.24242(19) 0.0264(9) Uani 1 1 d . . . C42 C 0.24919(13) 0.0785(3) 0.2994(2) 0.0276(11) Uani 1 1 d . . . C43 C 0.25466(14) 0.1269(3) 0.3552(3) 0.0336(12) Uani 1 1 d . . . H43A H 0.2746 0.1209 0.3938 0.040 Uiso 1 1 calc R . . C44 C 0.22976(14) 0.1846(4) 0.3524(3) 0.0351(13) Uani 1 1 d . . . H44A H 0.2332 0.2188 0.3889 0.042 Uiso 1 1 calc R . . C45 C 0.20001(14) 0.1906(3) 0.2951(3) 0.0330(12) Uani 1 1 d . . . H45A H 0.1830 0.2280 0.2926 0.040 Uiso 1 1 calc R . . C46 C 0.19588(13) 0.1405(3) 0.2417(3) 0.0292(11) Uani 1 1 d . . . H46A H 0.1757 0.1442 0.2033 0.035 Uiso 1 1 calc R . . N51 N 0.22680(10) 0.1318(3) 0.1274(2) 0.0281(10) Uani 1 1 d . . . C52 C 0.25371(14) 0.1855(4) 0.1353(3) 0.0353(13) Uani 1 1 d . . . H52A H 0.2762 0.1716 0.1612 0.042 Uiso 1 1 calc R . . C53 C 0.24140(14) 0.2626(4) 0.0986(3) 0.0383(13) Uani 1 1 d . . . H53A H 0.2539 0.3095 0.0947 0.046 Uiso 1 1 calc R . . N54 N 0.20764(11) 0.2574(3) 0.0691(2) 0.0322(10) Uani 1 1 d . . . H54A H 0.1939 0.2973 0.0438 0.039 Uiso 1 1 calc R . . C55 C 0.19943(13) 0.1780(3) 0.0866(2) 0.0255(11) Uani 1 1 d . . . N61 N 0.16893(10) 0.0566(3) 0.09803(18) 0.0228(9) Uani 1 1 d . . . C62 C 0.13649(13) 0.0294(4) 0.0751(2) 0.0317(12) Uani 1 1 d . . . H62A H 0.1296 -0.0237 0.0865 0.038 Uiso 1 1 calc R . . C63 C 0.11566(15) 0.0946(4) 0.0319(3) 0.0389(13) Uani 1 1 d . . . H63A H 0.0925 0.0934 0.0091 0.047 Uiso 1 1 calc R . . N64 N 0.13625(11) 0.1612(3) 0.0296(2) 0.0318(10) Uani 1 1 d . . . H64A H 0.1300 0.2100 0.0070 0.038 Uiso 1 1 calc R . . C65 C 0.16757(12) 0.1358(3) 0.0691(2) 0.0263(11) Uani 1 1 d . . . N71 N 0.10148(11) 0.1316(3) 0.2297(2) 0.0324(10) Uani 1 1 d . . . C72 C 0.10196(13) 0.2021(4) 0.2685(3) 0.0356(13) Uani 1 1 d . . . C73 C 0.10327(14) 0.2908(4) 0.2510(3) 0.0411(14) Uani 1 1 d . . . H73A H 0.1030 0.3375 0.2776 0.049 Uiso 1 1 calc R . . C74 C 0.10503(15) 0.3091(4) 0.1938(3) 0.0459(15) Uani 1 1 d . . . H74A H 0.1056 0.3682 0.1812 0.055 Uiso 1 1 calc R . . C75 C 0.10595(15) 0.2385(4) 0.1558(3) 0.0420(14) Uani 1 1 d . . . H75A H 0.1078 0.2493 0.1178 0.050 Uiso 1 1 calc R . . C76 C 0.10400(14) 0.1509(4) 0.1751(3) 0.0363(13) Uani 1 1 d . . . H76A H 0.1045 0.1036 0.1490 0.044 Uiso 1 1 calc R . . N81 N 0.09055(11) 0.0862(3) 0.3277(2) 0.0358(11) Uani 1 1 d . . . C82 C 0.09879(13) 0.1743(4) 0.3270(3) 0.0376(13) Uani 1 1 d . . . C83 C 0.10455(15) 0.2321(4) 0.3792(3) 0.0454(15) Uani 1 1 d . . . H83A H 0.1103 0.2919 0.3783 0.055 Uiso 1 1 calc R . . C84 C 0.10151(16) 0.1990(5) 0.4319(3) 0.0517(17) Uani 1 1 d . . . H84A H 0.1054 0.2362 0.4674 0.062 Uiso 1 1 calc R . . C85 C 0.09264(16) 0.1106(4) 0.4320(3) 0.0475(16) Uani 1 1 d . . . H85A H 0.0902 0.0880 0.4672 0.057 Uiso 1 1 calc R . . C86 C 0.08729(15) 0.0550(4) 0.3792(3) 0.0427(14) Uani 1 1 d . . . H86A H 0.0814 -0.0049 0.3796 0.051 Uiso 1 1 calc R . . N91 N 0.13097(10) -0.0480(3) 0.3116(2) 0.0302(10) Uani 1 1 d . . . C92 C 0.12931(13) -0.1305(4) 0.3359(3) 0.0317(12) Uani 1 1 d . . . C93 C 0.15749(14) -0.1711(4) 0.3860(3) 0.0367(13) Uani 1 1 d . . . H93A H 0.1558 -0.2267 0.4029 0.044 Uiso 1 1 calc R . . C94 C 0.18761(14) -0.1282(4) 0.4101(3) 0.0353(13) Uani 1 1 d . . . H94A H 0.2066 -0.1542 0.4436 0.042 Uiso 1 1 calc R . . C95 C 0.18965(14) -0.0458(4) 0.3842(3) 0.0342(12) Uani 1 1 d . . . H95A H 0.2101 -0.0167 0.3992 0.041 Uiso 1 1 calc R . . C96 C 0.16095(13) -0.0077(4) 0.3360(3) 0.0322(12) Uani 1 1 d . . . H96A H 0.1624 0.0484 0.3196 0.039 Uiso 1 1 calc R . . N101 N 0.07098(11) -0.1122(3) 0.2664(2) 0.0360(11) Uani 1 1 d . . . C102 C 0.09584(14) -0.1716(4) 0.3050(3) 0.0348(13) Uani 1 1 d . . . C103 C 0.08982(15) -0.2626(4) 0.3093(3) 0.0427(14) Uani 1 1 d . . . H10A H 0.1073 -0.3006 0.3358 0.051 Uiso 1 1 calc R . . C104 C 0.05781(16) -0.2964(4) 0.2740(3) 0.0508(16) Uani 1 1 d . . . H10B H 0.0534 -0.3569 0.2766 0.061 Uiso 1 1 calc R . . C105 C 0.03211(16) -0.2368(4) 0.2341(3) 0.0513(17) Uani 1 1 d . . . H10C H 0.0104 -0.2575 0.2090 0.062 Uiso 1 1 calc R . . C106 C 0.03974(15) -0.1466(4) 0.2328(3) 0.0459(15) Uani 1 1 d . . . H10D H 0.0224 -0.1075 0.2074 0.055 Uiso 1 1 calc R . . N111 N 0.07811(11) -0.0522(3) 0.1614(2) 0.0320(10) Uani 1 1 d . . . C112 C 0.09180(14) -0.1179(3) 0.1391(3) 0.0358(13) Uani 1 1 d . . . H11C H 0.1118 -0.1480 0.1641 0.043 Uiso 1 1 calc R . . C113 C 0.07085(14) -0.1309(4) 0.0738(3) 0.0378(13) Uani 1 1 d . . . H11B H 0.0746 -0.1716 0.0472 0.045 Uiso 1 1 calc R . . N114 N 0.04341(12) -0.0757(3) 0.0526(2) 0.0401(12) Uani 1 1 d . . . C115 C 0.04888(14) -0.0309(4) 0.1071(3) 0.0357(13) Uani 1 1 d . . . N121 N 0.03935(11) 0.0583(3) 0.1828(2) 0.0372(11) Uani 1 1 d . . . C122 C 0.01671(14) 0.1214(4) 0.1826(3) 0.0430(15) Uani 1 1 d . . . H12E H 0.0180 0.1507 0.2195 0.052 Uiso 1 1 calc R . . C123 C -0.00752(15) 0.1331(4) 0.1200(3) 0.0459(15) Uani 1 1 d . . . H12F H -0.0258 0.1714 0.1061 0.055 Uiso 1 1 calc R . . N124 N 0.00008(11) 0.0769(3) 0.0804(2) 0.0409(12) Uani 1 1 d . . . H12D H -0.0113 0.0708 0.0384 0.049 Uiso 1 1 calc R . . C125 C 0.02879(13) 0.0338(4) 0.1204(3) 0.0353(13) Uani 1 1 d . . . C1S C 0.0636(2) 0.4712(7) 0.9353(5) 0.101(3) Uiso 1 1 d . . . H1S1 H 0.0717 0.5310 0.9360 0.151 Uiso 1 1 calc R . . H1S2 H 0.0396 0.4714 0.9127 0.151 Uiso 1 1 calc R . . H1S3 H 0.0717 0.4317 0.9130 0.151 Uiso 1 1 calc R . . N1S N 0.08440(18) 0.4169(6) 1.0556(3) 0.092(2) Uani 1 1 d . . . C2S C 0.0753(2) 0.4396(6) 1.0029(4) 0.072(2) Uiso 1 1 d . . . N2S N 0.0229(3) 0.4332(9) 0.6243(5) 0.153(4) Uani 1 1 d . . . C3S C 0.0872(2) 0.4034(7) 0.6660(5) 0.102(3) Uiso 1 1 d . . . H3S1 H 0.0995 0.4296 0.7089 0.153 Uiso 1 1 calc R . . H3S2 H 0.0939 0.4308 0.6362 0.153 Uiso 1 1 calc R . . H3S3 H 0.0916 0.3399 0.6684 0.153 Uiso 1 1 calc R . . N3S N 0.0419(3) 0.1506(10) 0.9046(6) 0.193(6) Uani 1 1 d . . . C4S C 0.0505(3) 0.4189(8) 0.6415(6) 0.106(3) Uiso 1 1 d . . . C5S C 0.0175(3) 0.2401(9) 0.9678(6) 0.142(5) Uiso 1 1 d . . . H5S1 H 0.0033 0.2858 0.9385 0.213 Uiso 1 1 calc R . . H5S2 H 0.0350 0.2680 1.0060 0.213 Uiso 1 1 calc R . . H5S3 H 0.0045 0.2020 0.9810 0.213 Uiso 1 1 calc R . . N5S N 0.0428(4) 0.6660(10) 0.9832(7) 0.088(4) Uiso 0.50 1 d P . . C6S C 0.0312(4) 0.1893(11) 0.9362(8) 0.139(6) Uiso 1 1 d . . . N6S N 0.0203(4) 0.7048(12) 0.7918(8) 0.104(5) Uiso 0.50 1 d P A -1 C7S C -0.0197(5) 0.6458(15) 0.8968(10) 0.115(7) Uiso 0.50 1 d P . . H7S1 H -0.0296 0.7039 0.8813 0.172 Uiso 0.50 1 calc PR . . H7S2 H -0.0315 0.6154 0.9165 0.172 Uiso 0.50 1 calc PR . . H7S3 H -0.0211 0.6109 0.8604 0.172 Uiso 0.50 1 calc PR . . C8S C 0.0162(5) 0.6572(12) 0.9469(9) 0.081(5) Uiso 0.50 1 d P . . C11S C 0.0130(4) 0.6356(13) 0.7735(9) 0.088(6) Uiso 0.50 1 d P A -1 C12S C -0.0025(11) 0.5369(10) 0.754(3) 0.096(6) Uiso 0.50 1 d P A -1 H12A H 0.0110 0.5087 0.7374 0.144 Uiso 0.50 1 d PR A -1 H12B H -0.0012 0.5028 0.7907 0.144 Uiso 0.50 1 d PR A -1 H12C H -0.0253 0.5393 0.7201 0.144 Uiso 0.50 1 d PR A -1 Co1 Co 0.156813(17) 0.49036(4) -0.08215(3) 0.02464(16) Uani 1 1 d . . . C201 C 0.16360(13) 0.4148(4) -0.1421(3) 0.0312(12) Uani 1 1 d . . . N201 N 0.16665(12) 0.3692(3) -0.1800(2) 0.0394(11) Uani 1 1 d . . . C202 C 0.17172(13) 0.5915(3) -0.1126(2) 0.0282(11) Uani 1 1 d . . . N202 N 0.18128(12) 0.6521(3) -0.1296(2) 0.0351(11) Uani 1 1 d . . . C203 C 0.20138(14) 0.4701(3) -0.0151(3) 0.0299(12) Uani 1 1 d . . . N203 N 0.22798(12) 0.4561(3) 0.0269(2) 0.0380(11) Uani 1 1 d . . . C204 C 0.14862(13) 0.5671(3) -0.0243(2) 0.0282(11) Uani 1 1 d . . . N204 N 0.14331(12) 0.6109(3) 0.0103(2) 0.0371(11) Uani 1 1 d . . . C205 C 0.14379(12) 0.3906(3) -0.0474(2) 0.0264(11) Uani 1 1 d . . . N205 N 0.13688(11) 0.3302(3) -0.0246(2) 0.0341(10) Uani 1 1 d . . . C206 C 0.11200(14) 0.5074(3) -0.1497(3) 0.0302(11) Uani 1 1 d . . . N206 N 0.08500(12) 0.5163(3) -0.1895(2) 0.0397(11) 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 Ru1 0.0297(2) 0.0232(2) 0.0171(2) -0.00142(15) 0.01120(17) 0.00033(16) Ru2 0.0293(2) 0.0330(2) 0.0269(2) 0.00231(18) 0.00894(19) 0.00234(18) N11 0.039(3) 0.022(2) 0.024(2) 0.0000(16) 0.019(2) -0.0016(18) C12 0.029(3) 0.029(3) 0.020(3) 0.0025(19) 0.013(2) 0.004(2) C13 0.041(3) 0.020(2) 0.023(3) -0.0026(19) 0.016(2) -0.005(2) C14 0.042(3) 0.033(3) 0.022(3) -0.005(2) 0.018(3) -0.004(2) C15 0.051(4) 0.031(3) 0.025(3) 0.000(2) 0.023(3) -0.004(2) C16 0.041(3) 0.026(3) 0.023(3) -0.002(2) 0.017(2) -0.003(2) N21 0.035(2) 0.027(2) 0.015(2) 0.0023(16) 0.0125(19) 0.0039(17) C22 0.030(3) 0.030(3) 0.017(2) 0.0042(19) 0.010(2) 0.006(2) C23 0.035(3) 0.027(3) 0.024(3) -0.004(2) 0.013(2) 0.000(2) C24 0.036(3) 0.025(3) 0.029(3) 0.002(2) 0.018(2) -0.002(2) C25 0.039(3) 0.030(3) 0.028(3) 0.007(2) 0.021(3) 0.008(2) C26 0.035(3) 0.030(3) 0.024(3) 0.003(2) 0.013(2) 0.002(2) N31 0.036(3) 0.026(2) 0.022(2) -0.0020(17) 0.013(2) -0.0013(18) C32 0.036(3) 0.026(3) 0.021(3) 0.000(2) 0.011(2) 0.001(2) C33 0.045(3) 0.037(3) 0.023(3) -0.006(2) 0.010(3) 0.004(3) C34 0.036(4) 0.061(4) 0.036(4) 0.000(3) 0.002(3) 0.017(3) C35 0.046(4) 0.048(4) 0.045(4) -0.009(3) 0.014(3) 0.015(3) C36 0.034(3) 0.040(3) 0.030(3) -0.006(2) 0.013(3) 0.009(2) N41 0.036(3) 0.024(2) 0.021(2) -0.0018(16) 0.015(2) -0.0038(18) C42 0.036(3) 0.024(3) 0.026(3) -0.001(2) 0.017(2) -0.001(2) C43 0.045(3) 0.033(3) 0.021(3) -0.005(2) 0.014(3) -0.010(2) C44 0.053(4) 0.031(3) 0.032(3) -0.008(2) 0.029(3) -0.008(3) C45 0.042(3) 0.029(3) 0.035(3) -0.003(2) 0.024(3) 0.000(2) C46 0.033(3) 0.030(3) 0.029(3) -0.002(2) 0.018(2) 0.001(2) N51 0.034(3) 0.029(2) 0.026(2) -0.0032(17) 0.018(2) -0.0041(18) C52 0.036(3) 0.034(3) 0.032(3) -0.005(2) 0.012(3) -0.004(2) C53 0.037(3) 0.030(3) 0.052(4) 0.002(3) 0.025(3) -0.009(2) N54 0.038(3) 0.027(2) 0.029(2) 0.0049(18) 0.014(2) 0.0002(19) C55 0.034(3) 0.022(2) 0.020(3) 0.0021(19) 0.012(2) 0.000(2) N61 0.028(2) 0.023(2) 0.015(2) -0.0039(16) 0.0089(18) -0.0018(17) C62 0.035(3) 0.034(3) 0.025(3) -0.001(2) 0.014(2) -0.005(2) C63 0.036(3) 0.044(3) 0.032(3) -0.004(2) 0.012(3) -0.009(3) N64 0.037(3) 0.027(2) 0.030(2) 0.0060(18) 0.014(2) 0.0005(19) C65 0.030(3) 0.025(3) 0.022(3) -0.002(2) 0.011(2) 0.000(2) N71 0.030(3) 0.035(3) 0.032(3) -0.0019(19) 0.014(2) 0.0027(19) C72 0.031(3) 0.041(3) 0.029(3) -0.002(2) 0.009(3) -0.002(2) C73 0.043(4) 0.033(3) 0.043(4) -0.010(3) 0.016(3) -0.007(2) C74 0.052(4) 0.037(3) 0.048(4) 0.000(3) 0.023(3) -0.009(3) C75 0.048(4) 0.040(3) 0.041(4) 0.003(3) 0.023(3) -0.001(3) C76 0.037(3) 0.038(3) 0.034(3) -0.001(2) 0.017(3) 0.002(2) N81 0.028(3) 0.045(3) 0.031(3) 0.002(2) 0.011(2) 0.004(2) C82 0.029(3) 0.039(3) 0.039(3) -0.003(2) 0.011(3) -0.002(2) C83 0.051(4) 0.043(4) 0.039(4) -0.009(3) 0.019(3) -0.008(3) C84 0.048(4) 0.065(5) 0.033(4) -0.001(3) 0.011(3) 0.004(3) C85 0.052(4) 0.059(4) 0.032(3) 0.010(3) 0.021(3) 0.011(3) C86 0.042(4) 0.046(4) 0.040(4) 0.012(3) 0.019(3) 0.009(3) N91 0.030(2) 0.034(2) 0.026(2) -0.0010(18) 0.013(2) 0.0033(19) C92 0.031(3) 0.038(3) 0.026(3) -0.001(2) 0.014(2) 0.004(2) C93 0.044(4) 0.039(3) 0.027(3) 0.002(2) 0.016(3) 0.006(3) C94 0.031(3) 0.051(4) 0.023(3) -0.002(2) 0.011(2) 0.008(3) C95 0.031(3) 0.047(3) 0.023(3) -0.010(2) 0.011(2) -0.005(2) C96 0.034(3) 0.034(3) 0.026(3) -0.002(2) 0.012(2) -0.001(2) N101 0.027(3) 0.049(3) 0.026(2) 0.000(2) 0.007(2) 0.003(2) C102 0.035(3) 0.038(3) 0.031(3) 0.001(2) 0.015(3) 0.003(2) C103 0.043(4) 0.041(3) 0.036(3) 0.005(3) 0.013(3) 0.002(3) C104 0.049(4) 0.039(4) 0.059(4) 0.007(3) 0.021(3) -0.004(3) C105 0.041(4) 0.047(4) 0.055(4) 0.008(3) 0.013(3) -0.005(3) C106 0.034(3) 0.047(4) 0.047(4) 0.005(3) 0.011(3) -0.004(3) N111 0.031(3) 0.027(2) 0.032(3) -0.0020(18) 0.010(2) 0.0009(18) C112 0.041(3) 0.028(3) 0.034(3) 0.003(2) 0.014(3) 0.002(2) C113 0.046(4) 0.032(3) 0.033(3) 0.000(2) 0.016(3) 0.002(3) N114 0.041(3) 0.037(3) 0.035(3) 0.003(2) 0.011(2) 0.010(2) C115 0.033(3) 0.036(3) 0.029(3) 0.005(2) 0.007(3) 0.002(2) N121 0.027(3) 0.047(3) 0.032(3) 0.006(2) 0.010(2) 0.002(2) C122 0.039(4) 0.047(4) 0.038(4) -0.004(3) 0.014(3) 0.013(3) C123 0.036(3) 0.054(4) 0.043(4) 0.000(3) 0.014(3) 0.012(3) N124 0.036(3) 0.045(3) 0.032(3) 0.001(2) 0.008(2) 0.007(2) C125 0.030(3) 0.038(3) 0.028(3) 0.005(2) 0.006(3) 0.004(2) N1S 0.080(5) 0.126(7) 0.065(5) 0.031(4) 0.028(4) 0.005(5) N2S 0.095(7) 0.219(13) 0.127(8) -0.019(8) 0.037(6) 0.032(8) N3S 0.111(9) 0.218(14) 0.130(10) 0.079(10) -0.044(7) 0.010(9) Co1 0.0283(4) 0.0248(4) 0.0200(3) -0.0002(3) 0.0107(3) -0.0021(3) C201 0.031(3) 0.032(3) 0.033(3) 0.002(2) 0.017(3) -0.002(2) N201 0.050(3) 0.035(3) 0.036(3) -0.007(2) 0.023(2) -0.001(2) C202 0.027(3) 0.032(3) 0.024(3) -0.003(2) 0.010(2) 0.000(2) N202 0.047(3) 0.030(2) 0.031(3) -0.0021(19) 0.020(2) -0.007(2) C203 0.032(3) 0.028(3) 0.033(3) 0.000(2) 0.018(3) -0.009(2) N203 0.031(3) 0.039(3) 0.038(3) 0.006(2) 0.011(2) -0.009(2) C204 0.034(3) 0.029(3) 0.021(3) 0.003(2) 0.012(2) -0.008(2) N204 0.051(3) 0.036(3) 0.031(3) 0.000(2) 0.025(2) -0.003(2) C205 0.026(3) 0.031(3) 0.020(3) -0.002(2) 0.008(2) 0.001(2) N205 0.035(3) 0.033(3) 0.035(3) 0.002(2) 0.016(2) -0.001(2) C206 0.034(3) 0.032(3) 0.028(3) 0.002(2) 0.016(3) -0.001(2) N206 0.034(3) 0.040(3) 0.039(3) 0.006(2) 0.012(2) -0.002(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 Ru1 N31 2.049(4) . ? Ru1 N21 2.050(4) . ? Ru1 N11 2.058(4) . ? Ru1 N41 2.058(4) . ? Ru1 N61 2.089(4) . ? Ru1 N51 2.102(4) . ? Ru2 N101 2.044(5) . ? Ru2 N91 2.047(4) . ? Ru2 N71 2.059(4) . ? Ru2 N81 2.065(5) . ? Ru2 N121 2.078(4) . ? Ru2 N111 2.084(4) . ? N11 C16 1.350(6) . ? N11 C12 1.362(6) . ? C12 C13 1.394(6) . ? C12 C22 1.484(7) . ? C13 C14 1.382(7) . ? C13 H13A 0.9300 . ? C14 C15 1.383(7) . ? C14 H14A 0.9300 . ? C15 C16 1.376(7) . ? C15 H15A 0.9300 . ? C16 H16A 0.9300 . ? N21 C26 1.346(6) . ? N21 C22 1.361(6) . ? C22 C23 1.403(7) . ? C23 C24 1.388(7) . ? C23 H23A 0.9300 . ? C24 C25 1.369(7) . ? C24 H24A 0.9300 . ? C25 C26 1.376(7) . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? N31 C36 1.350(6) . ? N31 C32 1.360(6) . ? C32 C33 1.379(7) . ? C32 C42 1.483(7) . ? C33 C34 1.374(8) . ? C33 H33A 0.9300 . ? C34 C35 1.397(8) . ? C34 H34A 0.9300 . ? C35 C36 1.380(8) . ? C35 H35A 0.9300 . ? C36 H36A 0.9300 . ? N41 C46 1.356(6) . ? N41 C42 1.362(6) . ? C42 C43 1.387(7) . ? C43 C44 1.395(8) . ? C43 H43A 0.9300 . ? C44 C45 1.378(8) . ? C44 H44A 0.9300 . ? C45 C46 1.371(7) . ? C45 H45A 0.9300 . ? C46 H46A 0.9300 . ? N51 C55 1.342(6) . ? N51 C52 1.396(7) . ? C52 C53 1.377(8) . ? C52 H52A 0.9300 . ? C53 N54 1.354(7) . ? C53 H53A 0.9300 . ? N54 C55 1.353(6) . ? N54 H54A 0.8600 . ? C55 C65 1.447(7) . ? N61 C65 1.339(6) . ? N61 C62 1.371(6) . ? C62 C63 1.393(8) . ? C62 H62A 0.9300 . ? C63 N64 1.378(7) . ? C63 H63A 0.9300 . ? N64 C65 1.332(6) . ? N64 H64A 0.8600 . ? N71 C76 1.343(7) . ? N71 C72 1.369(7) . ? C72 C73 1.387(8) . ? C72 C82 1.475(8) . ? C73 C74 1.380(8) . ? C73 H73A 0.9300 . ? C74 C75 1.379(8) . ? C74 H74A 0.9300 . ? C75 C76 1.391(8) . ? C75 H75A 0.9300 . ? C76 H76A 0.9300 . ? N81 C86 1.342(7) . ? N81 C82 1.363(7) . ? C82 C83 1.398(8) . ? C83 C84 1.372(8) . ? C83 H83A 0.9300 . ? C84 C85 1.374(9) . ? C84 H84A 0.9300 . ? C85 C86 1.392(8) . ? C85 H85A 0.9300 . ? C86 H86A 0.9300 . ? N91 C96 1.343(7) . ? N91 C92 1.364(7) . ? C92 C93 1.395(7) . ? C92 C102 1.473(7) . ? C93 C94 1.367(8) . ? C93 H93A 0.9300 . ? C94 C95 1.382(8) . ? C94 H94A 0.9300 . ? C95 C96 1.375(7) . ? C95 H95A 0.9300 . ? C96 H96A 0.9300 . ? N101 C106 1.356(7) . ? N101 C102 1.378(7) . ? C102 C103 1.392(8) . ? C103 C104 1.383(8) . ? C103 H10A 0.9300 . ? C104 C105 1.408(8) . ? C104 H10B 0.9300 . ? C105 C106 1.388(8) . ? C105 H10C 0.9300 . ? C106 H10D 0.9300 . ? N111 C115 1.366(7) . ? N111 C112 1.378(7) . ? C112 C113 1.362(8) . ? C112 H11C 0.9300 . ? C113 N114 1.374(7) . ? C113 H11B 0.9300 . ? N114 C115 1.334(7) . ? C115 C125 1.452(8) . ? N121 C125 1.332(7) . ? N121 C122 1.388(7) . ? C122 C123 1.351(8) . ? C122 H12E 0.9300 . ? C123 N124 1.393(7) . ? C123 H12F 0.9300 . ? N124 C125 1.352(7) . ? N124 H12D 0.8600 . ? C1S C2S 1.464(12) . ? C1S H1S1 0.9600 . ? C1S H1S2 0.9600 . ? C1S H1S3 0.9600 . ? N1S C2S 1.132(9) . ? N2S C4S 1.143(12) . ? C3S C4S 1.503(14) . ? C3S H3S1 0.9600 . ? C3S H3S2 0.9600 . ? C3S H3S3 0.9600 . ? N3S C6S 1.191(19) . ? C5S C6S 1.381(16) . ? C5S H5S1 0.9600 . ? C5S H5S2 0.9600 . ? C5S H5S3 0.9600 . ? N5S C8S 1.11(2) . ? N6S C11S 1.10(2) . ? C7S C8S 1.50(2) . ? C7S H7S1 0.9600 . ? C7S H7S2 0.9600 . ? C7S H7S3 0.9600 . ? C11S C12S 1.60(3) . ? C12S H12A 0.9599 . ? C12S H12B 0.9599 . ? C12S H12C 0.9599 . ? Co1 C205 1.904(5) . ? Co1 C203 1.906(6) . ? Co1 C206 1.909(6) . ? Co1 C202 1.910(5) . ? Co1 C201 1.911(6) . ? Co1 C204 1.914(5) . ? C201 N201 1.161(6) . ? C202 N202 1.145(6) . ? C203 N203 1.156(7) . ? C204 N204 1.138(6) . ? C205 N205 1.153(6) . ? C206 N206 1.142(7) . ? 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 N31 Ru1 N21 92.61(16) . . ? N31 Ru1 N11 97.44(16) . . ? N21 Ru1 N11 78.90(15) . . ? N31 Ru1 N41 78.81(16) . . ? N21 Ru1 N41 97.40(15) . . ? N11 Ru1 N41 174.68(16) . . ? N31 Ru1 N61 172.32(15) . . ? N21 Ru1 N61 92.80(16) . . ? N11 Ru1 N61 88.95(16) . . ? N41 Ru1 N61 95.09(16) . . ? N31 Ru1 N51 97.18(16) . . ? N21 Ru1 N51 169.66(16) . . ? N11 Ru1 N51 96.46(15) . . ? N41 Ru1 N51 87.79(15) . . ? N61 Ru1 N51 77.79(16) . . ? N101 Ru2 N91 78.76(17) . . ? N101 Ru2 N71 178.79(17) . . ? N91 Ru2 N71 101.37(17) . . ? N101 Ru2 N81 102.66(18) . . ? N91 Ru2 N81 87.63(17) . . ? N71 Ru2 N81 78.55(18) . . ? N101 Ru2 N121 97.38(18) . . ? N91 Ru2 N121 175.48(19) . . ? N71 Ru2 N121 82.44(18) . . ? N81 Ru2 N121 95.56(18) . . ? N101 Ru2 N111 82.77(17) . . ? N91 Ru2 N111 99.27(17) . . ? N71 Ru2 N111 96.02(17) . . ? N81 Ru2 N111 172.01(17) . . ? N121 Ru2 N111 77.78(18) . . ? C16 N11 C12 118.5(4) . . ? C16 N11 Ru1 126.5(3) . . ? C12 N11 Ru1 114.9(3) . . ? N11 C12 C13 121.7(4) . . ? N11 C12 C22 114.4(4) . . ? C13 C12 C22 123.8(4) . . ? C14 C13 C12 118.5(5) . . ? C14 C13 H13A 120.7 . . ? C12 C13 H13A 120.7 . . ? C13 C14 C15 119.6(5) . . ? C13 C14 H14A 120.2 . . ? C15 C14 H14A 120.2 . . ? C16 C15 C14 119.3(5) . . ? C16 C15 H15A 120.3 . . ? C14 C15 H15A 120.3 . . ? N11 C16 C15 122.0(5) . . ? N11 C16 H16A 119.0 . . ? C15 C16 H16A 119.0 . . ? C26 N21 C22 118.5(4) . . ? C26 N21 Ru1 126.1(3) . . ? C22 N21 Ru1 115.2(3) . . ? N21 C22 C23 121.7(4) . . ? N21 C22 C12 114.5(4) . . ? C23 C22 C12 123.7(4) . . ? C24 C23 C22 118.5(5) . . ? C24 C23 H23A 120.8 . . ? C22 C23 H23A 120.8 . . ? C25 C24 C23 119.0(5) . . ? C25 C24 H24A 120.5 . . ? C23 C24 H24A 120.5 . . ? C24 C25 C26 120.4(5) . . ? C24 C25 H25A 119.8 . . ? C26 C25 H25A 119.8 . . ? N21 C26 C25 121.9(5) . . ? N21 C26 H26A 119.0 . . ? C25 C26 H26A 119.0 . . ? C36 N31 C32 118.0(4) . . ? C36 N31 Ru1 126.0(3) . . ? C32 N31 Ru1 116.1(3) . . ? N31 C32 C33 122.2(5) . . ? N31 C32 C42 114.6(4) . . ? C33 C32 C42 123.2(5) . . ? C34 C33 C32 119.4(5) . . ? C34 C33 H33A 120.3 . . ? C32 C33 H33A 120.3 . . ? C33 C34 C35 119.1(5) . . ? C33 C34 H34A 120.4 . . ? C35 C34 H34A 120.4 . . ? C36 C35 C34 118.7(5) . . ? C36 C35 H35A 120.6 . . ? C34 C35 H35A 120.6 . . ? N31 C36 C35 122.5(5) . . ? N31 C36 H36A 118.7 . . ? C35 C36 H36A 118.7 . . ? C46 N41 C42 118.3(4) . . ? C46 N41 Ru1 125.7(3) . . ? C42 N41 Ru1 116.0(3) . . ? N41 C42 C43 121.4(5) . . ? N41 C42 C32 114.1(4) . . ? C43 C42 C32 124.4(5) . . ? C42 C43 C44 119.1(5) . . ? C42 C43 H43A 120.5 . . ? C44 C43 H43A 120.5 . . ? C45 C44 C43 119.4(5) . . ? C45 C44 H44A 120.3 . . ? C43 C44 H44A 120.3 . . ? C46 C45 C44 118.9(5) . . ? C46 C45 H45A 120.5 . . ? C44 C45 H45A 120.5 . . ? N41 C46 C45 122.9(5) . . ? N41 C46 H46A 118.5 . . ? C45 C46 H46A 118.5 . . ? C55 N51 C52 105.3(4) . . ? C55 N51 Ru1 114.2(3) . . ? C52 N51 Ru1 140.2(4) . . ? C53 C52 N51 108.5(5) . . ? C53 C52 H52A 125.8 . . ? N51 C52 H52A 125.8 . . ? N54 C53 C52 107.3(5) . . ? N54 C53 H53A 126.4 . . ? C52 C53 H53A 126.4 . . ? C55 N54 C53 107.8(4) . . ? C55 N54 H54A 126.1 . . ? C53 N54 H54A 126.1 . . ? N51 C55 N54 111.1(4) . . ? N51 C55 C65 116.7(4) . . ? N54 C55 C65 132.2(5) . . ? C65 N61 C62 106.1(4) . . ? C65 N61 Ru1 115.3(3) . . ? C62 N61 Ru1 138.5(3) . . ? N61 C62 C63 108.3(5) . . ? N61 C62 H62A 125.8 . . ? C63 C62 H62A 125.8 . . ? N64 C63 C62 106.4(5) . . ? N64 C63 H63A 126.8 . . ? C62 C63 H63A 126.8 . . ? C65 N64 C63 107.2(4) . . ? C65 N64 H64A 126.4 . . ? C63 N64 H64A 126.4 . . ? N64 C65 N61 111.9(4) . . ? N64 C65 C55 132.3(5) . . ? N61 C65 C55 115.7(4) . . ? C76 N71 C72 117.5(5) . . ? C76 N71 Ru2 125.0(4) . . ? C72 N71 Ru2 115.9(4) . . ? N71 C72 C73 121.9(5) . . ? N71 C72 C82 113.6(5) . . ? C73 C72 C82 124.4(5) . . ? C74 C73 C72 119.5(5) . . ? C74 C73 H73A 120.3 . . ? C72 C73 H73A 120.3 . . ? C75 C74 C73 119.1(6) . . ? C75 C74 H74A 120.4 . . ? C73 C74 H74A 120.4 . . ? C74 C75 C76 118.9(6) . . ? C74 C75 H75A 120.6 . . ? C76 C75 H75A 120.6 . . ? N71 C76 C75 123.0(5) . . ? N71 C76 H76A 118.5 . . ? C75 C76 H76A 118.5 . . ? C86 N81 C82 119.2(5) . . ? C86 N81 Ru2 125.2(4) . . ? C82 N81 Ru2 115.6(4) . . ? N81 C82 C83 121.4(5) . . ? N81 C82 C72 115.1(5) . . ? C83 C82 C72 123.5(5) . . ? C84 C83 C82 118.8(6) . . ? C84 C83 H83A 120.6 . . ? C82 C83 H83A 120.6 . . ? C83 C84 C85 119.6(6) . . ? C83 C84 H84A 120.2 . . ? C85 C84 H84A 120.2 . . ? C84 C85 C86 119.9(6) . . ? C84 C85 H85A 120.1 . . ? C86 C85 H85A 120.1 . . ? N81 C86 C85 121.1(6) . . ? N81 C86 H86A 119.5 . . ? C85 C86 H86A 119.5 . . ? C96 N91 C92 117.9(4) . . ? C96 N91 Ru2 125.7(4) . . ? C92 N91 Ru2 116.0(3) . . ? N91 C92 C93 121.5(5) . . ? N91 C92 C102 114.7(5) . . ? C93 C92 C102 123.8(5) . . ? C94 C93 C92 119.1(5) . . ? C94 C93 H93A 120.5 . . ? C92 C93 H93A 120.5 . . ? C93 C94 C95 119.7(5) . . ? C93 C94 H94A 120.2 . . ? C95 C94 H94A 120.2 . . ? C96 C95 C94 118.9(5) . . ? C96 C95 H95A 120.6 . . ? C94 C95 H95A 120.6 . . ? N91 C96 C95 122.9(5) . . ? N91 C96 H96A 118.5 . . ? C95 C96 H96A 118.5 . . ? C106 N101 C102 116.5(5) . . ? C106 N101 Ru2 125.5(4) . . ? C102 N101 Ru2 116.4(4) . . ? N101 C102 C103 122.6(5) . . ? N101 C102 C92 113.1(5) . . ? C103 C102 C92 124.1(5) . . ? C104 C103 C102 119.9(6) . . ? C104 C103 H10A 120.1 . . ? C102 C103 H10A 120.1 . . ? C103 C104 C105 118.3(6) . . ? C103 C104 H10B 120.8 . . ? C105 C104 H10B 120.8 . . ? C106 C105 C104 118.9(6) . . ? C106 C105 H10C 120.6 . . ? C104 C105 H10C 120.6 . . ? N101 C106 C105 123.8(6) . . ? N101 C106 H10D 118.1 . . ? C105 C106 H10D 118.1 . . ? C115 N111 C112 103.6(4) . . ? C115 N111 Ru2 116.0(4) . . ? C112 N111 Ru2 140.1(4) . . ? C113 C112 N111 107.9(5) . . ? C113 C112 H11C 126.0 . . ? N111 C112 H11C 126.0 . . ? C112 C113 N114 110.7(5) . . ? C112 C113 H11B 124.6 . . ? N114 C113 H11B 124.6 . . ? C115 N114 C113 103.0(5) . . ? N114 C115 N111 114.7(5) . . ? N114 C115 C125 131.9(5) . . ? N111 C115 C125 113.3(5) . . ? C125 N121 C122 106.8(5) . . ? C125 N121 Ru2 115.0(4) . . ? C122 N121 Ru2 137.4(4) . . ? C123 C122 N121 108.7(5) . . ? C123 C122 H12E 125.6 . . ? N121 C122 H12E 125.6 . . ? C122 C123 N124 107.0(5) . . ? C122 C123 H12F 126.5 . . ? N124 C123 H12F 126.5 . . ? C125 N124 C123 107.0(5) . . ? C125 N124 H12D 126.5 . . ? C123 N124 H12D 126.5 . . ? N121 C125 N124 110.4(5) . . ? N121 C125 C115 117.6(5) . . ? N124 C125 C115 132.0(5) . . ? C2S C1S H1S1 109.5 . . ? C2S C1S H1S2 109.5 . . ? H1S1 C1S H1S2 109.5 . . ? C2S C1S H1S3 109.5 . . ? H1S1 C1S H1S3 109.5 . . ? H1S2 C1S H1S3 109.5 . . ? N1S C2S C1S 178.6(10) . . ? C4S C3S H3S1 109.5 . . ? C4S C3S H3S2 109.5 . . ? H3S1 C3S H3S2 109.5 . . ? C4S C3S H3S3 109.5 . . ? H3S1 C3S H3S3 109.5 . . ? H3S2 C3S H3S3 109.5 . . ? N2S C4S C3S 177.6(13) . . ? C6S C5S H5S1 109.5 . . ? C6S C5S H5S2 109.5 . . ? H5S1 C5S H5S2 109.5 . . ? C6S C5S H5S3 109.5 . . ? H5S1 C5S H5S3 109.5 . . ? H5S2 C5S H5S3 109.5 . . ? N3S C6S C5S 174.4(19) . . ? C8S C7S H7S1 109.5 . . ? C8S C7S H7S2 109.5 . . ? H7S1 C7S H7S2 109.5 . . ? C8S C7S H7S3 109.5 . . ? H7S1 C7S H7S3 109.5 . . ? H7S2 C7S H7S3 109.5 . . ? N5S C8S C7S 179(2) . . ? N6S C11S C12S 168(2) . . ? C11S C12S H12A 103.4 . . ? C11S C12S H12B 113.8 . . ? H12A C12S H12B 109.5 . . ? C11S C12S H12C 111.0 . . ? H12A C12S H12C 109.5 . . ? H12B C12S H12C 109.5 . . ? C205 Co1 C203 87.5(2) . . ? C205 Co1 C206 91.4(2) . . ? C203 Co1 C206 178.5(2) . . ? C205 Co1 C202 177.0(2) . . ? C203 Co1 C202 89.9(2) . . ? C206 Co1 C202 91.3(2) . . ? C205 Co1 C201 91.8(2) . . ? C203 Co1 C201 91.3(2) . . ? C206 Co1 C201 87.7(2) . . ? C202 Co1 C201 89.7(2) . . ? C205 Co1 C204 88.5(2) . . ? C203 Co1 C204 90.5(2) . . ? C206 Co1 C204 90.4(2) . . ? C202 Co1 C204 90.1(2) . . ? C201 Co1 C204 178.2(2) . . ? N201 C201 Co1 177.8(5) . . ? N202 C202 Co1 178.6(5) . . ? N203 C203 Co1 177.6(5) . . ? N204 C204 Co1 178.2(5) . . ? N205 C205 Co1 177.9(5) . . ? N206 C206 Co1 178.7(5) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.396 _refine_diff_density_min -0.941 _refine_diff_density_rms 0.158 #===END