# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Ian Dance' _publ_contact_author_email I.DANCE@UNSW.EDU.AU _publ_section_title ; Alternative two-dimensional embrace nets formed by metal complexes of 4?-phenylterpyridine crystallised with hydrophilic anions. ; loop_ _publ_author_name 'Ian Dance' 'John C McMurtrie' # Attachment 'C003035J_1.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 762700' #TrackingRef 'C003035J_1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H30 Cl2 N6 Ru1, 10(H2 O1)' _chemical_formula_sum 'C42 H50 Cl2 N6 O10 Ru' _chemical_formula_weight 970.85 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' Cl Cl 0.1484 0.1585 '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 triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.234(6) _cell_length_b 12.233(8) _cell_length_c 19.624(12) _cell_angle_alpha 75.101(10) _cell_angle_beta 86.624(10) _cell_angle_gamma 68.199(10) _cell_volume 2203(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 978 _cell_measurement_theta_min 3.307 _cell_measurement_theta_max 28.206 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.478 _exptl_crystal_size_mid 0.198 _exptl_crystal_size_min 0.091 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.464 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1004 _exptl_absorpt_coefficient_mu 0.541 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.779 _exptl_absorpt_correction_T_max 0.952 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 254 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.48 _diffrn_reflns_number 18996 _diffrn_reflns_av_R_equivalents 0.0460 _diffrn_reflns_av_sigmaI/netI 0.0536 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.07 _diffrn_reflns_theta_max 28.26 _reflns_number_total 9997 _reflns_number_gt 7878 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker,1995)' _computing_cell_refinement 'SAINT (Bruker,1995)' _computing_data_reduction 'SAINT and XPREP (Bruker, 1995)' _computing_structure_solution 'SIR97 (Altomare, et. al. 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ;ORTEPIII (Farrugia, 1997) WINGX-32 (Farrugia, 1999) ; _computing_publication_material 'enCIFer 1.0 (CCDC, 2003)' _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^)+(0.1500P)^2^+3.0000P] 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 9997 _refine_ls_number_parameters 574 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.0953 _refine_ls_R_factor_gt 0.0803 _refine_ls_wR_factor_ref 0.2268 _refine_ls_wR_factor_gt 0.2140 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2364(5) 0.1176(5) 0.6529(2) 0.0267(9) Uani 1 1 d . . . H1 H 0.1745 0.1715 0.6141 0.032 Uiso 1 1 calc R . . C2 C 0.3661(6) 0.0378(5) 0.6397(3) 0.0301(10) Uani 1 1 d . . . H2 H 0.3935 0.0384 0.5925 0.036 Uiso 1 1 calc R . . C3 C 0.4557(5) -0.0429(5) 0.6956(3) 0.0319(10) Uani 1 1 d . . . H3 H 0.5454 -0.0981 0.6874 0.038 Uiso 1 1 calc R . . C4 C 0.4127(5) -0.0420(4) 0.7639(3) 0.0286(10) Uani 1 1 d . . . H4 H 0.4717 -0.0983 0.8030 0.034 Uiso 1 1 calc R . . C5 C 0.2827(5) 0.0420(4) 0.7747(2) 0.0251(9) Uani 1 1 d . . . C6 C 0.2304(5) 0.0539(4) 0.8451(2) 0.0253(9) Uani 1 1 d . . . C7 C 0.3048(5) -0.0056(4) 0.9092(2) 0.0270(9) Uani 1 1 d . . . H7 H 0.3985 -0.0627 0.9109 0.032 Uiso 1 1 calc R . . C8 C 0.2406(5) 0.0193(5) 0.9716(2) 0.0284(10) Uani 1 1 d . . . C9 C 0.1009(5) 0.1014(5) 0.9670(3) 0.0301(10) Uani 1 1 d . . . H9 H 0.0538 0.1174 1.0086 0.036 Uiso 1 1 calc R . . C10 C 0.0317(5) 0.1593(5) 0.9015(3) 0.0282(10) Uani 1 1 d . . . C11 C -0.1113(5) 0.2513(4) 0.8865(2) 0.0255(9) Uani 1 1 d . . . C12 C -0.1992(6) 0.2986(5) 0.9375(3) 0.0357(11) Uani 1 1 d . . . H12 H -0.1693 0.2678 0.9859 0.043 Uiso 1 1 calc R . . C13 C -0.3280(6) 0.3887(6) 0.9180(3) 0.0411(13) Uani 1 1 d . . . H13 H -0.3882 0.4206 0.9527 0.049 Uiso 1 1 calc R . . C14 C -0.3698(6) 0.4330(5) 0.8475(3) 0.0376(12) Uani 1 1 d . . . H14 H -0.4594 0.4952 0.8329 0.045 Uiso 1 1 calc R . . C15 C -0.2785(5) 0.3850(5) 0.7986(3) 0.0310(10) Uani 1 1 d . . . H15 H -0.3064 0.4171 0.7500 0.037 Uiso 1 1 calc R . . C16 C 0.3203(6) -0.0361(5) 1.0405(3) 0.0328(11) Uani 1 1 d . . . C17 C 0.4332(8) -0.1464(5) 1.0518(3) 0.0479(15) Uani 1 1 d . . . H17 H 0.4604 -0.1875 1.0153 0.058 Uiso 1 1 calc R . . C18 C 0.5062(9) -0.1967(6) 1.1164(4) 0.0560(19) Uani 1 1 d . . . H18 H 0.5817 -0.2734 1.1241 0.067 Uiso 1 1 calc R . . C19 C 0.4714(8) -0.1372(7) 1.1704(3) 0.0527(18) Uani 1 1 d . . . H19 H 0.5230 -0.1721 1.2144 0.063 Uiso 1 1 calc R . . C20 C 0.3603(7) -0.0266(9) 1.1586(3) 0.057(2) Uani 1 1 d . . . H20 H 0.3352 0.0151 1.1950 0.069 Uiso 1 1 calc R . . C21 C 0.2853(6) 0.0243(7) 1.0948(3) 0.0439(14) Uani 1 1 d . . . H21 H 0.2095 0.1008 1.0876 0.053 Uiso 1 1 calc R . . C22 C 0.1155(5) 0.4143(5) 0.7706(3) 0.0308(10) Uani 1 1 d . . . H22 H 0.1528 0.3595 0.8149 0.037 Uiso 1 1 calc R . . C23 C 0.1375(6) 0.5234(5) 0.7514(3) 0.0358(11) Uani 1 1 d . . . H23 H 0.1903 0.5422 0.7818 0.043 Uiso 1 1 calc R . . C24 C 0.0811(6) 0.6042(5) 0.6874(3) 0.0359(11) Uani 1 1 d . . . H24 H 0.0952 0.6792 0.6732 0.043 Uiso 1 1 calc R . . C25 C 0.0044(5) 0.5750(5) 0.6444(3) 0.0324(10) Uani 1 1 d . . . H25 H -0.0350 0.6301 0.6004 0.039 Uiso 1 1 calc R . . C26 C -0.0151(5) 0.4646(4) 0.6656(2) 0.0247(9) Uani 1 1 d . . . C27 C -0.0978(5) 0.4254(4) 0.6243(2) 0.0237(9) Uani 1 1 d . . . C28 C -0.1696(5) 0.4899(4) 0.5602(2) 0.0268(9) Uani 1 1 d . . . H28 H -0.1679 0.5679 0.5376 0.032 Uiso 1 1 calc R . . C29 C -0.2448(5) 0.4395(4) 0.5288(2) 0.0240(9) Uani 1 1 d . . . C30 C -0.2432(5) 0.3232(4) 0.5632(2) 0.0263(9) Uani 1 1 d . . . H30 H -0.2934 0.2869 0.5431 0.032 Uiso 1 1 calc R . . C31 C -0.1673(5) 0.2617(4) 0.6271(2) 0.0246(9) Uani 1 1 d . . . C32 C -0.1482(5) 0.1365(4) 0.6677(2) 0.0241(9) Uani 1 1 d . . . C33 C -0.1935(5) 0.0597(5) 0.6434(3) 0.0296(10) Uani 1 1 d . . . H33 H -0.2493 0.0887 0.6009 0.036 Uiso 1 1 calc R . . C34 C -0.1561(6) -0.0611(5) 0.6822(3) 0.0320(10) Uani 1 1 d . . . H34 H -0.1855 -0.1157 0.6663 0.038 Uiso 1 1 calc R . . C35 C -0.0764(5) -0.1000(5) 0.7438(3) 0.0319(10) Uani 1 1 d . . . H35 H -0.0484 -0.1825 0.7702 0.038 Uiso 1 1 calc R . . C36 C -0.0369(5) -0.0186(4) 0.7672(2) 0.0254(9) Uani 1 1 d . . . H36 H 0.0161 -0.0458 0.8106 0.031 Uiso 1 1 calc R . . C37 C -0.3260(5) 0.5070(4) 0.4606(2) 0.0254(9) Uani 1 1 d . . . C38 C -0.3668(6) 0.6329(5) 0.4362(3) 0.0318(10) Uani 1 1 d . . . H38 H -0.3415 0.6770 0.4631 0.038 Uiso 1 1 calc R . . C39 C -0.4440(6) 0.6943(5) 0.3731(3) 0.0395(13) Uani 1 1 d . . . H39 H -0.4722 0.7803 0.3575 0.047 Uiso 1 1 calc R . . C40 C -0.4804(5) 0.6321(5) 0.3327(3) 0.0324(11) Uani 1 1 d . . . H40 H -0.5320 0.6746 0.2891 0.039 Uiso 1 1 calc R . . C41 C -0.4409(6) 0.5077(5) 0.3564(3) 0.0380(12) Uani 1 1 d . . . H41 H -0.4671 0.4646 0.3291 0.046 Uiso 1 1 calc R . . C42 C -0.3643(6) 0.4449(5) 0.4188(3) 0.0370(12) Uani 1 1 d . . . H42 H -0.3371 0.3589 0.4339 0.044 Uiso 1 1 calc R . . N1 N 0.1944(4) 0.1212(4) 0.7196(2) 0.0249(8) Uani 1 1 d . . . N2 N 0.0983(4) 0.1353(3) 0.84199(19) 0.0220(7) Uani 1 1 d . . . N3 N -0.1535(4) 0.2961(4) 0.8165(2) 0.0273(8) Uani 1 1 d . . . N4 N 0.0434(4) 0.3833(4) 0.7286(2) 0.0239(8) Uani 1 1 d . . . N5 N -0.0981(4) 0.3137(3) 0.65699(19) 0.0213(7) Uani 1 1 d . . . N6 N -0.0719(4) 0.0984(4) 0.72994(19) 0.0248(8) Uani 1 1 d . . . Cl1 Cl 0.30696(13) 0.17356(12) 0.44487(6) 0.0333(3) Uani 1 1 d . . . Cl2 Cl -0.22758(17) 0.28032(15) 1.12747(8) 0.0475(4) Uani 1 1 d . . . Ru1 Ru 0.00096(4) 0.22478(3) 0.749176(17) 0.02251(14) Uani 1 1 d . . . O1 O 0.3360(5) -0.2678(4) 0.7152(2) 0.0485(10) Uani 1 1 d D . . H1W H 0.251(5) -0.221(6) 0.685(3) 0.058 Uiso 1 1 d D . . H2W H 0.312(6) -0.297(6) 0.7633(15) 0.058 Uiso 1 1 d D . . O2 O 0.0313(5) 0.1341(5) 0.5088(3) 0.0529(11) Uani 1 1 d D . . H3W H -0.051(5) 0.154(7) 0.478(3) 0.063 Uiso 1 1 d D . . H4W H 0.103(5) 0.157(7) 0.480(3) 0.063 Uiso 1 1 d D . . O3 O -0.3833(4) 0.1142(4) 0.4994(2) 0.0372(8) Uani 1 1 d D . . H5W H -0.368(6) 0.028(2) 0.516(3) 0.045 Uiso 1 1 d D . . H6W H -0.474(4) 0.151(5) 0.474(3) 0.045 Uiso 1 1 d D . . O4 O -0.0416(5) 0.6418(5) 0.9053(3) 0.0673(15) Uani 1 1 d D . . H7W H -0.013(7) 0.5507(18) 0.912(5) 0.081 Uiso 1 1 d D . . H8W H -0.141(3) 0.678(5) 0.887(3) 0.081 Uiso 1 1 d D . . O5 O -0.3690(5) 0.6561(4) 0.6994(2) 0.0495(11) Uani 1 1 d . . . O6 O 0.3363(6) 0.4379(5) 0.9555(3) 0.0722(16) Uani 1 1 d . . . O7 O 0.1588(5) -0.1164(4) 0.5878(2) 0.0496(11) Uani 1 1 d . . . O8 O -0.2670(6) 0.7107(5) 0.8138(3) 0.0672(14) Uani 1 1 d D . . O9 O -0.4652(5) 0.7029(4) 0.9132(3) 0.0571(12) Uani 1 1 d . . . O10 O 0.0988(6) 0.3834(5) 0.9493(3) 0.0657(14) Uani 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.034(2) 0.036(2) 0.019(2) -0.0057(18) 0.0099(17) -0.025(2) C2 0.046(3) 0.034(2) 0.021(2) -0.0086(19) 0.016(2) -0.028(2) C3 0.035(3) 0.038(3) 0.031(3) -0.012(2) 0.011(2) -0.022(2) C4 0.034(2) 0.030(2) 0.026(2) -0.0059(19) 0.0064(19) -0.019(2) C5 0.035(2) 0.029(2) 0.020(2) -0.0055(18) 0.0093(17) -0.023(2) C6 0.038(2) 0.028(2) 0.018(2) -0.0043(17) 0.0099(18) -0.025(2) C7 0.032(2) 0.031(2) 0.021(2) -0.0011(18) 0.0035(18) -0.020(2) C8 0.041(3) 0.033(2) 0.021(2) -0.0026(18) 0.0056(19) -0.029(2) C9 0.039(3) 0.040(3) 0.022(2) -0.008(2) 0.0111(19) -0.028(2) C10 0.036(2) 0.036(2) 0.023(2) -0.0079(19) 0.0109(18) -0.026(2) C11 0.034(2) 0.033(2) 0.017(2) -0.0055(18) 0.0091(17) -0.023(2) C12 0.041(3) 0.050(3) 0.027(2) -0.013(2) 0.016(2) -0.029(2) C13 0.044(3) 0.050(3) 0.039(3) -0.017(3) 0.023(2) -0.027(3) C14 0.034(3) 0.039(3) 0.045(3) -0.012(2) 0.009(2) -0.019(2) C15 0.036(3) 0.036(3) 0.029(2) -0.005(2) 0.006(2) -0.026(2) C16 0.046(3) 0.043(3) 0.019(2) 0.002(2) 0.003(2) -0.035(2) C17 0.078(4) 0.038(3) 0.036(3) -0.002(2) -0.014(3) -0.033(3) C18 0.089(5) 0.037(3) 0.047(4) 0.011(3) -0.026(4) -0.038(3) C19 0.078(5) 0.077(5) 0.024(3) 0.011(3) -0.008(3) -0.067(4) C20 0.047(3) 0.119(6) 0.024(3) -0.020(3) 0.013(2) -0.051(4) C21 0.036(3) 0.078(4) 0.029(3) -0.018(3) 0.012(2) -0.033(3) C22 0.036(2) 0.042(3) 0.024(2) -0.009(2) 0.0064(19) -0.026(2) C23 0.044(3) 0.044(3) 0.034(3) -0.012(2) 0.003(2) -0.032(2) C24 0.042(3) 0.037(3) 0.041(3) -0.009(2) 0.006(2) -0.030(2) C25 0.037(3) 0.033(2) 0.033(3) -0.004(2) 0.003(2) -0.023(2) C26 0.031(2) 0.028(2) 0.020(2) -0.0027(17) 0.0068(17) -0.0208(19) C27 0.030(2) 0.027(2) 0.023(2) -0.0054(17) 0.0082(17) -0.0219(19) C28 0.034(2) 0.029(2) 0.023(2) -0.0029(18) 0.0068(18) -0.021(2) C29 0.030(2) 0.027(2) 0.018(2) -0.0031(17) 0.0056(16) -0.0153(18) C30 0.034(2) 0.032(2) 0.021(2) -0.0067(18) 0.0063(18) -0.023(2) C31 0.032(2) 0.028(2) 0.022(2) -0.0047(18) 0.0094(17) -0.0223(19) C32 0.029(2) 0.029(2) 0.020(2) -0.0026(17) 0.0067(16) -0.0194(19) C33 0.036(2) 0.038(3) 0.024(2) -0.0046(19) 0.0045(18) -0.026(2) C34 0.042(3) 0.035(3) 0.028(2) -0.007(2) 0.007(2) -0.026(2) C35 0.038(3) 0.030(2) 0.034(3) -0.005(2) 0.010(2) -0.022(2) C36 0.030(2) 0.030(2) 0.019(2) 0.0001(17) 0.0040(17) -0.0192(19) C37 0.030(2) 0.031(2) 0.016(2) -0.0006(17) 0.0050(17) -0.0175(19) C38 0.042(3) 0.031(2) 0.029(2) -0.001(2) 0.001(2) -0.026(2) C39 0.049(3) 0.035(3) 0.038(3) 0.006(2) -0.006(2) -0.029(2) C40 0.040(3) 0.041(3) 0.020(2) 0.0055(19) 0.0002(19) -0.027(2) C41 0.056(3) 0.037(3) 0.027(3) -0.008(2) -0.002(2) -0.024(3) C42 0.054(3) 0.036(3) 0.026(3) -0.004(2) 0.001(2) -0.026(2) N1 0.0322(19) 0.032(2) 0.0190(18) -0.0063(15) 0.0084(15) -0.0224(17) N2 0.0292(18) 0.0288(19) 0.0168(17) -0.0053(15) 0.0082(14) -0.0220(16) N3 0.033(2) 0.034(2) 0.026(2) -0.0098(17) 0.0111(16) -0.0248(18) N4 0.0294(19) 0.0282(19) 0.0216(18) -0.0059(15) 0.0077(15) -0.0203(16) N5 0.0246(17) 0.0252(18) 0.0184(17) -0.0039(14) 0.0064(14) -0.0161(15) N6 0.0314(19) 0.036(2) 0.0155(17) -0.0049(15) 0.0091(14) -0.0241(17) Cl1 0.0364(6) 0.0405(7) 0.0285(6) -0.0032(5) 0.0048(5) -0.0245(5) Cl2 0.0568(8) 0.0556(8) 0.0313(7) 0.0024(6) 0.0044(6) -0.0314(7) Ru1 0.0296(2) 0.0298(2) 0.0156(2) -0.00298(14) 0.00636(13) -0.02196(16) O1 0.062(3) 0.055(3) 0.042(2) -0.014(2) 0.017(2) -0.038(2) O2 0.040(2) 0.060(3) 0.065(3) -0.015(2) 0.019(2) -0.028(2) O3 0.0367(19) 0.045(2) 0.038(2) -0.0104(17) 0.0034(16) -0.0252(17) O4 0.047(3) 0.076(3) 0.066(3) 0.012(3) 0.004(2) -0.029(3) O5 0.067(3) 0.041(2) 0.044(2) -0.0033(19) 0.011(2) -0.030(2) O6 0.058(3) 0.060(3) 0.085(4) 0.006(3) 0.010(3) -0.024(3) O7 0.049(2) 0.062(3) 0.045(2) -0.007(2) 0.0138(19) -0.035(2) O8 0.082(4) 0.070(3) 0.063(3) -0.009(3) 0.007(3) -0.048(3) O9 0.056(3) 0.052(3) 0.068(3) -0.020(2) 0.004(2) -0.022(2) O10 0.074(3) 0.062(3) 0.077(4) -0.024(3) 0.010(3) -0.040(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.361(6) . ? C1 C2 1.382(7) . ? C1 H1 0.9500 . ? C2 C3 1.382(7) . ? C2 H2 0.9500 . ? C3 C4 1.387(7) . ? C3 H3 0.9500 . ? C4 C5 1.391(7) . ? C4 H4 0.9500 . ? C5 N1 1.360(6) . ? C5 C6 1.475(6) . ? C6 N2 1.342(6) . ? C6 C7 1.386(7) . ? C7 C8 1.405(7) . ? C7 H7 0.9500 . ? C8 C9 1.402(7) . ? C8 C16 1.482(7) . ? C9 C10 1.386(7) . ? C9 H9 0.9500 . ? C10 N2 1.360(6) . ? C10 C11 1.467(7) . ? C11 N3 1.370(6) . ? C11 C12 1.397(7) . ? C12 C13 1.364(9) . ? C12 H12 0.9500 . ? C13 C14 1.379(9) . ? C13 H13 0.9500 . ? C14 C15 1.385(8) . ? C14 H14 0.9500 . ? C15 N3 1.328(7) . ? C15 H15 0.9500 . ? C16 C17 1.387(9) . ? C16 C21 1.406(8) . ? C17 C18 1.383(8) . ? C17 H17 0.9500 . ? C18 C19 1.391(10) . ? C18 H18 0.9500 . ? C19 C20 1.381(11) . ? C19 H19 0.9500 . ? C20 C21 1.379(9) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 N4 1.344(6) . ? C22 C23 1.389(7) . ? C22 H22 0.9500 . ? C23 C24 1.383(8) . ? C23 H23 0.9500 . ? C24 C25 1.377(7) . ? C24 H24 0.9500 . ? C25 C26 1.393(7) . ? C25 H25 0.9500 . ? C26 N4 1.375(6) . ? C26 C27 1.479(6) . ? C27 N5 1.353(6) . ? C27 C28 1.383(7) . ? C28 C29 1.398(6) . ? C28 H28 0.9500 . ? C29 C30 1.403(6) . ? C29 C37 1.489(6) . ? C30 C31 1.391(7) . ? C30 H30 0.9500 . ? C31 N5 1.351(6) . ? C31 C32 1.479(6) . ? C32 N6 1.367(6) . ? C32 C33 1.380(7) . ? C33 C34 1.395(7) . ? C33 H33 0.9500 . ? C34 C35 1.372(7) . ? C34 H34 0.9500 . ? C35 C36 1.387(7) . ? C35 H35 0.9500 . ? C36 N6 1.350(6) . ? C36 H36 0.9500 . ? C37 C38 1.394(7) . ? C37 C42 1.408(7) . ? C38 C39 1.384(7) . ? C38 H38 0.9500 . ? C39 C40 1.379(8) . ? C39 H39 0.9500 . ? C40 C41 1.378(8) . ? C40 H40 0.9500 . ? C41 C42 1.373(8) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? N1 Ru1 2.059(4) . ? N2 Ru1 1.971(4) . ? N3 Ru1 2.081(4) . ? N4 Ru1 2.077(4) . ? N5 Ru1 1.967(4) . ? N6 Ru1 2.069(4) . ? O1 H1W 0.977(19) . ? O1 H2W 0.97(2) . ? O2 H3W 0.99(2) . ? O2 H4W 0.97(2) . ? O3 H5W 0.977(19) . ? O3 H6W 0.970(19) . ? O4 H7W 1.014(19) . ? O4 H8W 0.990(19) . ? 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 N1 C1 C2 122.1(5) . . ? N1 C1 H1 119.0 . . ? C2 C1 H1 119.0 . . ? C1 C2 C3 119.5(4) . . ? C1 C2 H2 120.3 . . ? C3 C2 H2 120.3 . . ? C2 C3 C4 119.0(5) . . ? C2 C3 H3 120.5 . . ? C4 C3 H3 120.5 . . ? C5 C4 C3 119.6(5) . . ? C5 C4 H4 120.2 . . ? C3 C4 H4 120.2 . . ? N1 C5 C4 121.4(4) . . ? N1 C5 C6 115.0(4) . . ? C4 C5 C6 123.6(4) . . ? N2 C6 C7 120.8(4) . . ? N2 C6 C5 112.4(4) . . ? C7 C6 C5 126.7(4) . . ? C6 C7 C8 119.5(5) . . ? C6 C7 H7 120.2 . . ? C8 C7 H7 120.2 . . ? C9 C8 C7 118.4(4) . . ? C9 C8 C16 120.6(5) . . ? C7 C8 C16 120.9(5) . . ? C10 C9 C8 119.8(4) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? N2 C10 C9 120.2(5) . . ? N2 C10 C11 112.6(4) . . ? C9 C10 C11 127.2(4) . . ? N3 C11 C12 120.1(5) . . ? N3 C11 C10 115.4(4) . . ? C12 C11 C10 124.4(4) . . ? C13 C12 C11 120.2(5) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C12 C13 C14 119.3(5) . . ? C12 C13 H13 120.4 . . ? C14 C13 H13 120.4 . . ? C13 C14 C15 118.6(5) . . ? C13 C14 H14 120.7 . . ? C15 C14 H14 120.7 . . ? N3 C15 C14 123.0(5) . . ? N3 C15 H15 118.5 . . ? C14 C15 H15 118.5 . . ? C17 C16 C21 118.7(5) . . ? C17 C16 C8 120.8(5) . . ? C21 C16 C8 120.5(5) . . ? C16 C17 C18 120.0(6) . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C19 C18 C17 121.3(7) . . ? C19 C18 H18 119.3 . . ? C17 C18 H18 119.3 . . ? C20 C19 C18 118.6(6) . . ? C20 C19 H19 120.7 . . ? C18 C19 H19 120.7 . . ? C19 C20 C21 120.9(6) . . ? C19 C20 H20 119.6 . . ? C21 C20 H20 119.6 . . ? C20 C21 C16 120.5(6) . . ? C20 C21 H21 119.8 . . ? C16 C21 H21 119.8 . . ? N4 C22 C23 122.4(5) . . ? N4 C22 H22 118.8 . . ? C23 C22 H22 118.8 . . ? C24 C23 C22 118.9(5) . . ? C24 C23 H23 120.6 . . ? C22 C23 H23 120.6 . . ? C25 C24 C23 119.5(5) . . ? C25 C24 H24 120.3 . . ? C23 C24 H24 120.3 . . ? C24 C25 C26 119.8(5) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? N4 C26 C25 120.6(4) . . ? N4 C26 C27 115.1(4) . . ? C25 C26 C27 124.3(4) . . ? N5 C27 C28 121.1(4) . . ? N5 C27 C26 111.7(4) . . ? C28 C27 C26 127.1(4) . . ? C27 C28 C29 119.6(4) . . ? C27 C28 H28 120.2 . . ? C29 C28 H28 120.2 . . ? C28 C29 C30 118.6(4) . . ? C28 C29 C37 121.3(4) . . ? C30 C29 C37 120.1(4) . . ? C31 C30 C29 119.4(4) . . ? C31 C30 H30 120.3 . . ? C29 C30 H30 120.3 . . ? N5 C31 C30 120.8(4) . . ? N5 C31 C32 113.1(4) . . ? C30 C31 C32 126.0(4) . . ? N6 C32 C33 121.7(4) . . ? N6 C32 C31 114.4(4) . . ? C33 C32 C31 123.7(4) . . ? C32 C33 C34 119.1(5) . . ? C32 C33 H33 120.5 . . ? C34 C33 H33 120.5 . . ? C35 C34 C33 119.1(5) . . ? C35 C34 H34 120.4 . . ? C33 C34 H34 120.4 . . ? C34 C35 C36 119.8(5) . . ? C34 C35 H35 120.1 . . ? C36 C35 H35 120.1 . . ? N6 C36 C35 121.6(4) . . ? N6 C36 H36 119.2 . . ? C35 C36 H36 119.2 . . ? C38 C37 C42 118.0(4) . . ? C38 C37 C29 121.3(4) . . ? C42 C37 C29 120.6(4) . . ? C39 C38 C37 120.5(5) . . ? C39 C38 H38 119.7 . . ? C37 C38 H38 119.7 . . ? C40 C39 C38 120.8(5) . . ? C40 C39 H39 119.6 . . ? C38 C39 H39 119.6 . . ? C39 C40 C41 119.1(5) . . ? C39 C40 H40 120.4 . . ? C41 C40 H40 120.4 . . ? C42 C41 C40 121.1(5) . . ? C42 C41 H41 119.5 . . ? C40 C41 H41 119.5 . . ? C41 C42 C37 120.4(5) . . ? C41 C42 H42 119.8 . . ? C37 C42 H42 119.8 . . ? C5 N1 C1 118.5(4) . . ? C5 N1 Ru1 114.0(3) . . ? C1 N1 Ru1 127.3(3) . . ? C6 N2 C10 121.2(4) . . ? C6 N2 Ru1 119.3(3) . . ? C10 N2 Ru1 119.4(3) . . ? C15 N3 C11 118.8(4) . . ? C15 N3 Ru1 127.3(3) . . ? C11 N3 Ru1 113.6(3) . . ? C22 N4 C26 118.7(4) . . ? C22 N4 Ru1 127.3(3) . . ? C26 N4 Ru1 114.0(3) . . ? C31 N5 C27 120.5(4) . . ? C31 N5 Ru1 118.9(3) . . ? C27 N5 Ru1 120.6(3) . . ? C36 N6 C32 118.7(4) . . ? C36 N6 Ru1 126.6(3) . . ? C32 N6 Ru1 114.1(3) . . ? N5 Ru1 N2 179.34(14) . . ? N5 Ru1 N1 101.50(16) . . ? N2 Ru1 N1 78.96(16) . . ? N5 Ru1 N6 79.31(16) . . ? N2 Ru1 N6 100.26(15) . . ? N1 Ru1 N6 86.64(16) . . ? N5 Ru1 N4 78.60(15) . . ? N2 Ru1 N4 101.85(15) . . ? N1 Ru1 N4 94.82(16) . . ? N6 Ru1 N4 157.71(16) . . ? N5 Ru1 N3 100.61(16) . . ? N2 Ru1 N3 78.94(17) . . ? N1 Ru1 N3 157.86(17) . . ? N6 Ru1 N3 98.48(15) . . ? N4 Ru1 N3 88.52(15) . . ? H1W O1 H2W 111(4) . . ? H3W O2 H4W 108(4) . . ? H5W O3 H6W 105(4) . . ? H7W O4 H8W 106(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 1.4(7) . . . . ? C1 C2 C3 C4 0.2(7) . . . . ? C2 C3 C4 C5 -1.8(7) . . . . ? C3 C4 C5 N1 2.0(7) . . . . ? C3 C4 C5 C6 -177.1(4) . . . . ? N1 C5 C6 N2 5.2(6) . . . . ? C4 C5 C6 N2 -175.6(4) . . . . ? N1 C5 C6 C7 -172.4(4) . . . . ? C4 C5 C6 C7 6.7(7) . . . . ? N2 C6 C7 C8 0.4(7) . . . . ? C5 C6 C7 C8 177.8(4) . . . . ? C6 C7 C8 C9 1.9(7) . . . . ? C6 C7 C8 C16 -175.7(4) . . . . ? C7 C8 C9 C10 -2.5(7) . . . . ? C16 C8 C9 C10 175.1(4) . . . . ? C8 C9 C10 N2 1.0(7) . . . . ? C8 C9 C10 C11 -177.1(5) . . . . ? N2 C10 C11 N3 0.5(6) . . . . ? C9 C10 C11 N3 178.7(4) . . . . ? N2 C10 C11 C12 -175.7(4) . . . . ? C9 C10 C11 C12 2.6(8) . . . . ? N3 C11 C12 C13 0.5(8) . . . . ? C10 C11 C12 C13 176.5(5) . . . . ? C11 C12 C13 C14 -0.4(8) . . . . ? C12 C13 C14 C15 -0.6(8) . . . . ? C13 C14 C15 N3 1.6(8) . . . . ? C9 C8 C16 C17 155.7(5) . . . . ? C7 C8 C16 C17 -26.8(7) . . . . ? C9 C8 C16 C21 -26.2(7) . . . . ? C7 C8 C16 C21 151.3(5) . . . . ? C21 C16 C17 C18 1.9(9) . . . . ? C8 C16 C17 C18 -180.0(5) . . . . ? C16 C17 C18 C19 -1.7(10) . . . . ? C17 C18 C19 C20 0.8(10) . . . . ? C18 C19 C20 C21 -0.1(9) . . . . ? C19 C20 C21 C16 0.3(9) . . . . ? C17 C16 C21 C20 -1.3(8) . . . . ? C8 C16 C21 C20 -179.3(5) . . . . ? N4 C22 C23 C24 1.1(8) . . . . ? C22 C23 C24 C25 0.3(9) . . . . ? C23 C24 C25 C26 -0.3(8) . . . . ? C24 C25 C26 N4 -1.1(8) . . . . ? C24 C25 C26 C27 178.7(5) . . . . ? N4 C26 C27 N5 -0.8(6) . . . . ? C25 C26 C27 N5 179.4(4) . . . . ? N4 C26 C27 C28 178.7(4) . . . . ? C25 C26 C27 C28 -1.1(8) . . . . ? N5 C27 C28 C29 0.5(7) . . . . ? C26 C27 C28 C29 -179.0(4) . . . . ? C27 C28 C29 C30 -0.9(7) . . . . ? C27 C28 C29 C37 178.7(4) . . . . ? C28 C29 C30 C31 0.0(7) . . . . ? C37 C29 C30 C31 -179.7(4) . . . . ? C29 C30 C31 N5 1.5(7) . . . . ? C29 C30 C31 C32 -176.2(4) . . . . ? N5 C31 C32 N6 3.9(6) . . . . ? C30 C31 C32 N6 -178.3(4) . . . . ? N5 C31 C32 C33 -171.5(4) . . . . ? C30 C31 C32 C33 6.3(8) . . . . ? N6 C32 C33 C34 -2.3(7) . . . . ? C31 C32 C33 C34 172.7(5) . . . . ? C32 C33 C34 C35 0.5(7) . . . . ? C33 C34 C35 C36 1.4(8) . . . . ? C34 C35 C36 N6 -1.7(7) . . . . ? C28 C29 C37 C38 -20.0(7) . . . . ? C30 C29 C37 C38 159.6(5) . . . . ? C28 C29 C37 C42 160.3(5) . . . . ? C30 C29 C37 C42 -20.1(7) . . . . ? C42 C37 C38 C39 0.6(8) . . . . ? C29 C37 C38 C39 -179.1(5) . . . . ? C37 C38 C39 C40 -0.9(9) . . . . ? C38 C39 C40 C41 1.0(9) . . . . ? C39 C40 C41 C42 -1.1(9) . . . . ? C40 C41 C42 C37 0.9(9) . . . . ? C38 C37 C42 C41 -0.6(8) . . . . ? C29 C37 C42 C41 179.1(5) . . . . ? C4 C5 N1 C1 -0.5(7) . . . . ? C6 C5 N1 C1 178.7(4) . . . . ? C4 C5 N1 Ru1 174.4(3) . . . . ? C6 C5 N1 Ru1 -6.4(5) . . . . ? C2 C1 N1 C5 -1.2(7) . . . . ? C2 C1 N1 Ru1 -175.4(3) . . . . ? C7 C6 N2 C10 -2.0(6) . . . . ? C5 C6 N2 C10 -179.8(4) . . . . ? C7 C6 N2 Ru1 176.3(3) . . . . ? C5 C6 N2 Ru1 -1.5(5) . . . . ? C9 C10 N2 C6 1.3(7) . . . . ? C11 C10 N2 C6 179.7(4) . . . . ? C9 C10 N2 Ru1 -177.0(3) . . . . ? C11 C10 N2 Ru1 1.4(5) . . . . ? C14 C15 N3 C11 -1.5(7) . . . . ? C14 C15 N3 Ru1 -174.5(4) . . . . ? C12 C11 N3 C15 0.4(7) . . . . ? C10 C11 N3 C15 -175.9(4) . . . . ? C12 C11 N3 Ru1 174.4(4) . . . . ? C10 C11 N3 Ru1 -1.9(5) . . . . ? C23 C22 N4 C26 -2.5(7) . . . . ? C23 C22 N4 Ru1 -179.8(4) . . . . ? C25 C26 N4 C22 2.5(7) . . . . ? C27 C26 N4 C22 -177.4(4) . . . . ? C25 C26 N4 Ru1 -179.8(4) . . . . ? C27 C26 N4 Ru1 0.3(5) . . . . ? C30 C31 N5 C27 -2.0(7) . . . . ? C32 C31 N5 C27 176.0(4) . . . . ? C30 C31 N5 Ru1 177.6(3) . . . . ? C32 C31 N5 Ru1 -4.5(5) . . . . ? C28 C27 N5 C31 1.0(7) . . . . ? C26 C27 N5 C31 -179.5(4) . . . . ? C28 C27 N5 Ru1 -178.6(3) . . . . ? C26 C27 N5 Ru1 1.0(5) . . . . ? C35 C36 N6 C32 0.0(7) . . . . ? C35 C36 N6 Ru1 -170.7(4) . . . . ? C33 C32 N6 C36 2.0(7) . . . . ? C31 C32 N6 C36 -173.4(4) . . . . ? C33 C32 N6 Ru1 173.8(4) . . . . ? C31 C32 N6 Ru1 -1.6(5) . . . . ? C31 N5 Ru1 N2 -47(14) . . . . ? C27 N5 Ru1 N2 133(14) . . . . ? C31 N5 Ru1 N1 87.2(4) . . . . ? C27 N5 Ru1 N1 -93.3(4) . . . . ? C31 N5 Ru1 N6 2.9(3) . . . . ? C27 N5 Ru1 N6 -177.6(4) . . . . ? C31 N5 Ru1 N4 179.8(4) . . . . ? C27 N5 Ru1 N4 -0.7(3) . . . . ? C31 N5 Ru1 N3 -93.9(4) . . . . ? C27 N5 Ru1 N3 85.6(4) . . . . ? C6 N2 Ru1 N5 133(14) . . . . ? C10 N2 Ru1 N5 -49(14) . . . . ? C6 N2 Ru1 N1 -1.5(3) . . . . ? C10 N2 Ru1 N1 176.9(4) . . . . ? C6 N2 Ru1 N6 83.0(3) . . . . ? C10 N2 Ru1 N6 -98.6(3) . . . . ? C6 N2 Ru1 N4 -94.1(3) . . . . ? C10 N2 Ru1 N4 84.2(3) . . . . ? C6 N2 Ru1 N3 179.8(3) . . . . ? C10 N2 Ru1 N3 -1.9(3) . . . . ? C5 N1 Ru1 N5 -175.2(3) . . . . ? C1 N1 Ru1 N5 -0.8(4) . . . . ? C5 N1 Ru1 N2 4.3(3) . . . . ? C1 N1 Ru1 N2 178.7(4) . . . . ? C5 N1 Ru1 N6 -96.8(3) . . . . ? C1 N1 Ru1 N6 77.5(4) . . . . ? C5 N1 Ru1 N4 105.5(3) . . . . ? C1 N1 Ru1 N4 -80.2(4) . . . . ? C5 N1 Ru1 N3 7.5(6) . . . . ? C1 N1 Ru1 N3 -178.1(4) . . . . ? C36 N6 Ru1 N5 170.5(4) . . . . ? C32 N6 Ru1 N5 -0.5(3) . . . . ? C36 N6 Ru1 N2 -10.0(4) . . . . ? C32 N6 Ru1 N2 179.0(3) . . . . ? C36 N6 Ru1 N1 68.2(4) . . . . ? C32 N6 Ru1 N1 -102.9(3) . . . . ? C36 N6 Ru1 N4 162.7(4) . . . . ? C32 N6 Ru1 N4 -8.4(6) . . . . ? C36 N6 Ru1 N3 -90.2(4) . . . . ? C32 N6 Ru1 N3 98.8(3) . . . . ? C22 N4 Ru1 N5 177.6(4) . . . . ? C26 N4 Ru1 N5 0.2(3) . . . . ? C22 N4 Ru1 N2 -1.9(4) . . . . ? C26 N4 Ru1 N2 -179.4(3) . . . . ? C22 N4 Ru1 N1 -81.6(4) . . . . ? C26 N4 Ru1 N1 100.9(3) . . . . ? C22 N4 Ru1 N6 -174.5(4) . . . . ? C26 N4 Ru1 N6 8.0(6) . . . . ? C22 N4 Ru1 N3 76.5(4) . . . . ? C26 N4 Ru1 N3 -101.0(3) . . . . ? C15 N3 Ru1 N5 -5.1(4) . . . . ? C11 N3 Ru1 N5 -178.5(3) . . . . ? C15 N3 Ru1 N2 175.4(4) . . . . ? C11 N3 Ru1 N2 2.0(3) . . . . ? C15 N3 Ru1 N1 172.2(4) . . . . ? C11 N3 Ru1 N1 -1.2(6) . . . . ? C15 N3 Ru1 N6 -85.7(4) . . . . ? C11 N3 Ru1 N6 100.9(3) . . . . ? C15 N3 Ru1 N4 73.0(4) . . . . ? C11 N3 Ru1 N4 -100.4(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1W O7 0.977(19) 2.05(4) 2.937(7) 150(6) . O1 H2W Cl2 0.97(2) 2.29(4) 3.204(5) 156(6) 2_557 O2 H3W O7 0.99(2) 1.98(4) 2.896(7) 153(6) 2_556 O2 H4W Cl1 0.97(2) 2.23(3) 3.171(5) 162(5) . O3 H5W Cl1 0.977(19) 2.23(2) 3.205(5) 174(5) 2_556 O3 H6W Cl1 0.970(19) 2.24(3) 3.163(4) 158(5) 1_455 O4 H7W O10 1.014(19) 1.90(3) 2.858(8) 156(5) . O4 H8W O8 0.990(19) 1.85(3) 2.742(8) 148(5) . _diffrn_measured_fraction_theta_max 0.915 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 3.468 _refine_diff_density_min -2.924 _refine_diff_density_rms 0.207 data_2 _database_code_depnum_ccdc_archive 'CCDC 762701' #TrackingRef 'C003035J_2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; C42 H30 N6 Cl2 Ru1, 4(C1 H4 O1), 1(H2 O1) ; _chemical_formula_sum 'C46 H48 Cl2 N6 O5 Ru' _chemical_formula_weight 936.87 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' Cl Cl 0.1484 0.1585 '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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.987(2) _cell_length_b 17.376(2) _cell_length_c 20.581(3) _cell_angle_alpha 85.807(2) _cell_angle_beta 69.379(2) _cell_angle_gamma 71.147(2) _cell_volume 4742.1(11) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 981 _cell_measurement_theta_min 2.741 _cell_measurement_theta_max 27.635 _exptl_crystal_description 'rectangular prism' _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.312 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1936 _exptl_absorpt_coefficient_mu 0.492 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8850 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Brucker SMART 1000 CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 219 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.33 _diffrn_reflns_number 41782 _diffrn_reflns_av_R_equivalents 0.0402 _diffrn_reflns_av_sigmaI/netI 0.0710 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.24 _diffrn_reflns_theta_max 28.27 _reflns_number_total 21157 _reflns_number_gt 13394 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker,1995)' _computing_cell_refinement 'SAINT (Bruker,1995)' _computing_data_reduction 'SAINT and XPREP (Bruker, 1995)' _computing_structure_solution 'SIR97 (Altomare, et. al. 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ;ORTEPIII (Farrugia, 1997) WINGX-32 (Farrugia, 1999) ; _computing_publication_material 'enCIFer 1.0 (CCDC, 2003)' _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^)+(0.0450P)^2^+25.0000P] 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 21157 _refine_ls_number_parameters 1068 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1108 _refine_ls_R_factor_gt 0.0593 _refine_ls_wR_factor_ref 0.1790 _refine_ls_wR_factor_gt 0.1478 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.080 _refine_ls_shift/su_max 0.002 _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 0.75695(3) -0.03625(2) 0.76041(2) 0.02085(11) Uani 1 1 d . . . Cl1 Cl 1.07824(13) -0.19725(9) 0.53648(7) 0.0383(3) Uani 1 1 d . . . Cl2 Cl 0.54271(15) -0.24142(10) 0.96231(8) 0.0517(4) Uani 1 1 d . . . N101 N 0.7033(3) -0.1281(2) 0.7476(2) 0.0233(9) Uani 1 1 d . . . N102 N 0.7839(3) -0.0361(2) 0.6592(2) 0.0200(9) Uani 1 1 d . . . N103 N 0.8233(3) 0.0546(3) 0.7319(2) 0.0238(9) Uani 1 1 d . . . N104 N 0.6129(3) 0.0464(2) 0.7969(2) 0.0235(9) Uani 1 1 d . . . N105 N 0.7319(3) -0.0317(2) 0.8620(2) 0.0229(9) Uani 1 1 d . . . N106 N 0.8891(3) -0.1193(2) 0.7648(2) 0.0235(9) Uani 1 1 d . . . C101 C 0.6613(4) -0.1747(3) 0.7964(3) 0.0255(11) Uani 1 1 d . . . H101 H 0.6544 -0.1660 0.8432 0.031 Uiso 1 1 calc R . . C102 C 0.6280(4) -0.2340(3) 0.7816(3) 0.0315(13) Uani 1 1 d . . . H102 H 0.5987 -0.2653 0.8176 0.038 Uiso 1 1 calc R . . C103 C 0.6377(5) -0.2477(3) 0.7135(3) 0.0341(13) Uani 1 1 d . . . H103 H 0.6152 -0.2883 0.7021 0.041 Uiso 1 1 calc R . . C104 C 0.6808(5) -0.2009(3) 0.6626(3) 0.0307(13) Uani 1 1 d . . . H104 H 0.6879 -0.2093 0.6157 0.037 Uiso 1 1 calc R . . C105 C 0.7137(4) -0.1422(3) 0.6796(3) 0.0247(11) Uani 1 1 d . . . C106 C 0.7597(4) -0.0891(3) 0.6291(3) 0.0243(11) Uani 1 1 d . . . C107 C 0.7773(4) -0.0896(3) 0.5579(3) 0.0245(11) Uani 1 1 d . . . H107 H 0.7618 -0.1284 0.5372 0.029 Uiso 1 1 calc R . . C108 C 0.8177(4) -0.0328(3) 0.5171(2) 0.0236(11) Uani 1 1 d . . . C109 C 0.8436(4) 0.0208(3) 0.5495(3) 0.0234(11) Uani 1 1 d . . . H109 H 0.8726 0.0594 0.5229 0.028 Uiso 1 1 calc R . . C110 C 0.8271(4) 0.0176(3) 0.6201(3) 0.0251(11) Uani 1 1 d . . . C111 C 0.8509(4) 0.0688(3) 0.6618(2) 0.0234(11) Uani 1 1 d . . . C112 C 0.8977(4) 0.1260(3) 0.6339(3) 0.0285(12) Uani 1 1 d . . . H112 H 0.9150 0.1354 0.5857 0.034 Uiso 1 1 calc R . . C113 C 0.9197(5) 0.1697(3) 0.6765(3) 0.0315(13) Uani 1 1 d . . . H113 H 0.9518 0.2095 0.6576 0.038 Uiso 1 1 calc R . . C114 C 0.8945(4) 0.1552(3) 0.7469(3) 0.0291(12) Uani 1 1 d . . . H114 H 0.9102 0.1838 0.7768 0.035 Uiso 1 1 calc R . . C115 C 0.8459(4) 0.0978(3) 0.7721(3) 0.0267(12) Uani 1 1 d . . . H115 H 0.8274 0.0884 0.8204 0.032 Uiso 1 1 calc R . . C116 C 0.8314(4) -0.0291(3) 0.4415(3) 0.0254(11) Uani 1 1 d . . . C117 C 0.7915(5) -0.0744(3) 0.4128(3) 0.0334(13) Uani 1 1 d . . . H117 H 0.7552 -0.1075 0.4417 0.040 Uiso 1 1 calc R . . C118 C 0.8041(5) -0.0716(4) 0.3424(3) 0.0348(14) Uani 1 1 d . . . H118 H 0.7762 -0.1025 0.3236 0.042 Uiso 1 1 calc R . . C119 C 0.8571(5) -0.0241(4) 0.2997(3) 0.0341(13) Uani 1 1 d . . . H119 H 0.8670 -0.0232 0.2515 0.041 Uiso 1 1 calc R . . C120 C 0.8953(5) 0.0217(4) 0.3277(3) 0.0339(13) Uani 1 1 d . . . H120 H 0.9307 0.0552 0.2987 0.041 Uiso 1 1 calc R . . C121 C 0.8828(5) 0.0194(3) 0.3980(3) 0.0318(13) Uani 1 1 d . . . H121 H 0.9098 0.0515 0.4165 0.038 Uiso 1 1 calc R . . C122 C 0.5524(4) 0.0806(3) 0.7602(3) 0.0274(12) Uani 1 1 d . . . H122 H 0.5759 0.0668 0.7120 0.033 Uiso 1 1 calc R . . C123 C 0.4563(4) 0.1358(3) 0.7909(3) 0.0318(13) Uani 1 1 d . . . H123 H 0.4151 0.1586 0.7638 0.038 Uiso 1 1 calc R . . C124 C 0.4216(4) 0.1568(4) 0.8609(3) 0.0344(13) Uani 1 1 d . . . H124 H 0.3568 0.1950 0.8824 0.041 Uiso 1 1 calc R . . C125 C 0.4825(4) 0.1216(3) 0.8991(3) 0.0288(12) Uani 1 1 d . . . H125 H 0.4599 0.1356 0.9473 0.035 Uiso 1 1 calc R . . C126 C 0.5766(4) 0.0660(3) 0.8672(2) 0.0239(11) Uani 1 1 d . . . C127 C 0.6460(4) 0.0223(3) 0.9039(3) 0.0233(11) Uani 1 1 d . . . C128 C 0.6317(4) 0.0316(3) 0.9735(3) 0.0261(11) Uani 1 1 d . . . H128 H 0.5716 0.0694 1.0030 0.031 Uiso 1 1 calc R . . C129 C 0.7052(4) -0.0142(3) 1.0007(3) 0.0257(11) Uani 1 1 d . . . C130 C 0.7928(4) -0.0691(3) 0.9553(3) 0.0287(12) Uani 1 1 d . . . H130 H 0.8437 -0.1016 0.9722 0.034 Uiso 1 1 calc R . . C131 C 0.8052(4) -0.0763(3) 0.8854(3) 0.0247(11) Uani 1 1 d . . . C132 C 0.8938(4) -0.1285(3) 0.8308(3) 0.0252(11) Uani 1 1 d . . . C133 C 0.9774(4) -0.1819(3) 0.8422(3) 0.0334(13) Uani 1 1 d . . . H133 H 0.9800 -0.1875 0.8878 0.040 Uiso 1 1 calc R . . C134 C 1.0577(5) -0.2272(4) 0.7866(3) 0.0388(15) Uani 1 1 d . . . H134 H 1.1154 -0.2642 0.7939 0.047 Uiso 1 1 calc R . . C135 C 1.0526(4) -0.2179(3) 0.7204(3) 0.0317(13) Uani 1 1 d . . . H135 H 1.1068 -0.2483 0.6817 0.038 Uiso 1 1 calc R . . C136 C 0.9672(4) -0.1635(3) 0.7118(3) 0.0268(11) Uani 1 1 d . . . H136 H 0.9639 -0.1573 0.6663 0.032 Uiso 1 1 calc R . . C137 C 0.6910(4) -0.0053(3) 1.0759(3) 0.0275(12) Uani 1 1 d . . . C138 C 0.6126(5) 0.0577(4) 1.1189(3) 0.0416(16) Uani 1 1 d . . . H138 H 0.5674 0.0965 1.1006 0.050 Uiso 1 1 calc R . . C139 C 0.6007(5) 0.0637(5) 1.1888(3) 0.0513(19) Uani 1 1 d . . . H139 H 0.5467 0.1066 1.2179 0.062 Uiso 1 1 calc R . . C140 C 0.6655(5) 0.0090(4) 1.2167(3) 0.0421(16) Uani 1 1 d . . . H140 H 0.6567 0.0141 1.2644 0.051 Uiso 1 1 calc R . . C141 C 0.7432(5) -0.0533(4) 1.1745(3) 0.0400(15) Uani 1 1 d . . . H141 H 0.7885 -0.0915 1.1931 0.048 Uiso 1 1 calc R . . C142 C 0.7559(5) -0.0607(4) 1.1044(3) 0.0335(13) Uani 1 1 d . . . H142 H 0.8095 -0.1042 1.0758 0.040 Uiso 1 1 calc R . . Ru2 Ru 0.76298(3) 0.46317(2) 0.73811(2) 0.02042(11) Uani 1 1 d . . . Cl3 Cl 0.76313(15) -0.26761(10) 0.47881(8) 0.0505(4) Uani 1 1 d . . . Cl4 Cl 1.00121(13) 0.23808(10) 0.98572(8) 0.0443(4) Uani 1 1 d . . . N201 N 0.7130(3) 0.3682(2) 0.7268(2) 0.0225(9) Uani 1 1 d . . . N202 N 0.7900(3) 0.4612(2) 0.6365(2) 0.0217(9) Uani 1 1 d . . . N203 N 0.8244(3) 0.5572(2) 0.7087(2) 0.0226(9) Uani 1 1 d . . . N204 N 0.6168(3) 0.5423(2) 0.7735(2) 0.0240(9) Uani 1 1 d . . . N205 N 0.7356(3) 0.4691(2) 0.8392(2) 0.0206(9) Uani 1 1 d . . . N206 N 0.8973(3) 0.3855(2) 0.7438(2) 0.0225(9) Uani 1 1 d . . . C201 C 0.6728(4) 0.3227(3) 0.7763(3) 0.0290(12) Uani 1 1 d . . . H201 H 0.6660 0.3328 0.8228 0.035 Uiso 1 1 calc R . . C202 C 0.6406(4) 0.2613(3) 0.7628(3) 0.0330(13) Uani 1 1 d . . . H202 H 0.6123 0.2302 0.7994 0.040 Uiso 1 1 calc R . . C203 C 0.6503(5) 0.2459(4) 0.6948(3) 0.0371(14) Uani 1 1 d . . . H203 H 0.6288 0.2042 0.6842 0.045 Uiso 1 1 calc R . . C204 C 0.6918(5) 0.2923(3) 0.6434(3) 0.0328(13) Uani 1 1 d . . . H204 H 0.6990 0.2828 0.5966 0.039 Uiso 1 1 calc R . . C205 C 0.7230(4) 0.3530(3) 0.6596(3) 0.0240(11) Uani 1 1 d . . . C206 C 0.7660(4) 0.4072(3) 0.6082(3) 0.0228(11) Uani 1 1 d . . . C207 C 0.7797(4) 0.4074(3) 0.5376(3) 0.0263(11) Uani 1 1 d . . . H207 H 0.7635 0.3682 0.5178 0.032 Uiso 1 1 calc R . . C208 C 0.8170(4) 0.4649(3) 0.4959(3) 0.0231(11) Uani 1 1 d . . . C209 C 0.8428(4) 0.5199(3) 0.5272(3) 0.0247(11) Uani 1 1 d . . . H209 H 0.8690 0.5596 0.5003 0.030 Uiso 1 1 calc R . . C210 C 0.8299(4) 0.5160(3) 0.5978(3) 0.0217(10) Uani 1 1 d . . . C211 C 0.8527(4) 0.5691(3) 0.6383(3) 0.0226(11) Uani 1 1 d . . . C212 C 0.9008(4) 0.6257(3) 0.6089(3) 0.0280(12) Uani 1 1 d . . . H212 H 0.9196 0.6331 0.5603 0.034 Uiso 1 1 calc R . . C213 C 0.9214(5) 0.6718(3) 0.6510(3) 0.0331(13) Uani 1 1 d . . . H213 H 0.9556 0.7101 0.6317 0.040 Uiso 1 1 calc R . . C214 C 0.8904(5) 0.6602(3) 0.7225(3) 0.0326(13) Uani 1 1 d . . . H214 H 0.9016 0.6917 0.7529 0.039 Uiso 1 1 calc R . . C215 C 0.8436(4) 0.6027(3) 0.7484(3) 0.0275(12) Uani 1 1 d . . . H215 H 0.8240 0.5949 0.7969 0.033 Uiso 1 1 calc R . . C216 C 0.8280(4) 0.4685(3) 0.4209(3) 0.0251(11) Uani 1 1 d . . . C217 C 0.7833(5) 0.4271(3) 0.3939(3) 0.0343(13) Uani 1 1 d . . . H217 H 0.7433 0.3973 0.4240 0.041 Uiso 1 1 calc R . . C218 C 0.7952(5) 0.4280(4) 0.3238(3) 0.0397(15) Uani 1 1 d . . . H218 H 0.7646 0.3984 0.3062 0.048 Uiso 1 1 calc R . . C219 C 0.8516(5) 0.4719(4) 0.2801(3) 0.0373(14) Uani 1 1 d . . . H219 H 0.8600 0.4729 0.2322 0.045 Uiso 1 1 calc R . . C220 C 0.8960(5) 0.5144(4) 0.3058(3) 0.0392(15) Uani 1 1 d . . . H220 H 0.9353 0.5445 0.2755 0.047 Uiso 1 1 calc R . . C221 C 0.8836(5) 0.5134(4) 0.3759(3) 0.0340(13) Uani 1 1 d . . . H221 H 0.9134 0.5438 0.3934 0.041 Uiso 1 1 calc R . . C222 C 0.5581(4) 0.5761(3) 0.7358(3) 0.0272(12) Uani 1 1 d . . . H222 H 0.5838 0.5625 0.6874 0.033 Uiso 1 1 calc R . . C223 C 0.4618(4) 0.6300(3) 0.7642(3) 0.0325(13) Uani 1 1 d . . . H223 H 0.4223 0.6528 0.7359 0.039 Uiso 1 1 calc R . . C224 C 0.4242(4) 0.6499(4) 0.8349(3) 0.0340(13) Uani 1 1 d . . . H224 H 0.3586 0.6872 0.8559 0.041 Uiso 1 1 calc R . . C225 C 0.4838(4) 0.6145(3) 0.8745(3) 0.0318(12) Uani 1 1 d . . . H225 H 0.4589 0.6273 0.9230 0.038 Uiso 1 1 calc R . . C226 C 0.5786(4) 0.5610(3) 0.8438(3) 0.0243(11) Uani 1 1 d . . . C227 C 0.6476(4) 0.5196(3) 0.8810(3) 0.0244(11) Uani 1 1 d . . . C228 C 0.6301(4) 0.5300(3) 0.9516(3) 0.0286(12) Uani 1 1 d . . . H228 H 0.5676 0.5652 0.9811 0.034 Uiso 1 1 calc R . . C229 C 0.7058(4) 0.4879(3) 0.9786(3) 0.0284(12) Uani 1 1 d . . . C230 C 0.7955(4) 0.4358(3) 0.9340(3) 0.0272(12) Uani 1 1 d . . . H230 H 0.8475 0.4063 0.9511 0.033 Uiso 1 1 calc R . . C231 C 0.8087(4) 0.4270(3) 0.8644(3) 0.0251(11) Uani 1 1 d . . . C232 C 0.8998(4) 0.3766(3) 0.8100(3) 0.0239(11) Uani 1 1 d . . . C233 C 0.9835(4) 0.3240(3) 0.8227(3) 0.0293(12) Uani 1 1 d . . . H233 H 0.9836 0.3177 0.8689 0.035 Uiso 1 1 calc R . . C234 C 1.0662(4) 0.2811(3) 0.7682(3) 0.0330(13) Uani 1 1 d . . . H234 H 1.1239 0.2451 0.7763 0.040 Uiso 1 1 calc R . . C235 C 1.0643(4) 0.2912(3) 0.7010(3) 0.0301(12) Uani 1 1 d . . . H235 H 1.1207 0.2629 0.6625 0.036 Uiso 1 1 calc R . . C236 C 0.9782(4) 0.3433(3) 0.6914(3) 0.0240(11) Uani 1 1 d . . . H236 H 0.9765 0.3493 0.6456 0.029 Uiso 1 1 calc R . . C237 C 0.6908(4) 0.4999(4) 1.0532(3) 0.0310(13) Uani 1 1 d . . . C238 C 0.6213(5) 0.5701(5) 1.0919(3) 0.054(2) Uani 1 1 d . . . H238 H 0.5827 0.6115 1.0709 0.064 Uiso 1 1 calc R . . C239 C 0.6086(6) 0.5791(6) 1.1618(4) 0.065(2) Uani 1 1 d . . . H239 H 0.5602 0.6264 1.1886 0.078 Uiso 1 1 calc R . . C240 C 0.6662(5) 0.5195(5) 1.1925(3) 0.0519(19) Uani 1 1 d . . . H240 H 0.6574 0.5263 1.2400 0.062 Uiso 1 1 calc R . . C241 C 0.7360(6) 0.4507(4) 1.1543(3) 0.0468(17) Uani 1 1 d . . . H241 H 0.7758 0.4102 1.1752 0.056 Uiso 1 1 calc R . . C242 C 0.7481(5) 0.4408(4) 1.0850(3) 0.0394(15) Uani 1 1 d . . . H242 H 0.7962 0.3931 1.0589 0.047 Uiso 1 1 calc R . . O1M O 1.2924(4) -0.2515(3) 0.5381(3) 0.0678(15) Uani 1 1 d . . . C1M C 1.3403(7) -0.1956(5) 0.5035(5) 0.073(2) Uani 1 1 d . . . H1A H 1.3139 -0.1456 0.5328 0.109 Uiso 1 1 calc R . . H1B H 1.3278 -0.1829 0.4597 0.109 Uiso 1 1 calc R . . H1C H 1.4129 -0.2191 0.4938 0.109 Uiso 1 1 calc R . . O2M O 0.8118(4) 0.2301(3) 1.1084(3) 0.0541(12) Uani 1 1 d . . . C2M C 0.8194(8) 0.1480(5) 1.1068(5) 0.087(3) Uani 1 1 d . . . H2A H 0.8855 0.1144 1.1077 0.131 Uiso 1 1 calc R . . H2B H 0.8112 0.1344 1.0643 0.131 Uiso 1 1 calc R . . H2C H 0.7667 0.1375 1.1474 0.131 Uiso 1 1 calc R . . O3M O 0.9736(5) 0.1345(3) 0.8792(3) 0.0769(18) Uani 1 1 d . . . C3M C 0.9746(7) 0.0601(5) 0.9069(4) 0.067(2) Uani 1 1 d . . . H3A H 1.0291 0.0405 0.9260 0.100 Uiso 1 1 calc R . . H3B H 0.9855 0.0212 0.8706 0.100 Uiso 1 1 calc R . . H3C H 0.9101 0.0654 0.9441 0.100 Uiso 1 1 calc R . . O4M O 1.1905(4) 0.2713(4) 0.8750(3) 0.0772(18) Uani 1 1 d . . . C4M C 1.1706(10) 0.3552(8) 0.8751(7) 0.123(5) Uani 1 1 d . . . H4A H 1.1004 0.3821 0.9040 0.185 Uiso 1 1 calc R . . H4B H 1.1823 0.3733 0.8275 0.185 Uiso 1 1 calc R . . H4C H 1.2151 0.3695 0.8940 0.185 Uiso 1 1 calc R . . O5M O 1.3074(5) -0.2755(4) 0.6728(3) 0.0844(19) Uani 1 1 d . . . C5M C 1.3136(11) -0.2007(6) 0.6935(7) 0.131(5) Uani 1 1 d . . . H5A H 1.2765 -0.1551 0.6724 0.197 Uiso 1 1 calc R . . H5B H 1.3842 -0.2031 0.6780 0.197 Uiso 1 1 calc R . . H5C H 1.2842 -0.1930 0.7443 0.197 Uiso 1 1 calc R . . O6M O 0.3780(5) -0.3068(4) 1.0555(3) 0.087(2) Uani 1 1 d . . . C6M C 0.2890(7) -0.2521(6) 1.0485(5) 0.080(3) Uani 1 1 d . . . H6A H 0.2305 -0.2576 1.0870 0.120 Uiso 1 1 calc R . . H6B H 0.2842 -0.2645 1.0044 0.120 Uiso 1 1 calc R . . H6C H 0.2905 -0.1962 1.0491 0.120 Uiso 1 1 calc R . . O7M O 0.6124(5) -0.3404(4) 0.5882(3) 0.0488(14) Uiso 0.50 1 d P A 1 C7M C 0.5632(11) -0.3647(9) 0.5530(7) 0.0488(14) Uiso 0.50 1 d P A 1 H7A H 0.5223 -0.3961 0.5834 0.073 Uiso 0.50 1 calc PR A 1 H7B H 0.6125 -0.3987 0.5119 0.073 Uiso 0.50 1 calc PR A 1 H7C H 0.5197 -0.3167 0.5385 0.073 Uiso 0.50 1 calc PR A 1 O8M O 0.6642(7) -0.2219(6) 0.3620(5) 0.0467(18) Uiso 0.50 1 d P B 2 C8M C 0.6662(11) -0.2905(8) 0.3358(7) 0.0467(18) Uiso 0.50 1 d P B 2 H8A H 0.7061 -0.3372 0.3542 0.070 Uiso 0.50 1 calc PR B 2 H8B H 0.6966 -0.2923 0.2850 0.070 Uiso 0.50 1 calc PR B 2 H8C H 0.5975 -0.2923 0.3489 0.070 Uiso 0.50 1 calc PR B 2 O9M O 0.7746(8) -0.3050(7) 0.8992(6) 0.065(2) Uiso 0.50 1 d P C 3 C9M C 0.8004(13) -0.2952(10) 0.9496(8) 0.065(2) Uiso 0.50 1 d P C 3 H9A H 0.8740 -0.3129 0.9347 0.097 Uiso 0.50 1 calc PR C 3 H9B H 0.7742 -0.3277 0.9881 0.097 Uiso 0.50 1 calc PR C 3 H9C H 0.7732 -0.2376 0.9649 0.097 Uiso 0.50 1 calc PR C 3 O10M O 1.4904(8) -0.0971(6) 0.3833(5) 0.058(2) Uiso 0.50 1 d P D 4 C10M C 1.4855(12) -0.0357(9) 0.4201(8) 0.058(2) Uiso 0.50 1 d P D 4 H10A H 1.4208 -0.0192 0.4584 0.086 Uiso 0.50 1 calc PR D 4 H10B H 1.4919 0.0102 0.3902 0.086 Uiso 0.50 1 calc PR D 4 H10C H 1.5403 -0.0526 0.4389 0.086 Uiso 0.50 1 calc PR D 4 O1W O 0.9909(4) -0.2900(3) 0.4584(2) 0.0521(12) Uani 1 1 d . . . O2W O 1.5000 -0.5000 0.5000 0.0484(18) Uiso 0.50 2 d SP E 5 O3W O 1.5111(7) -0.4443(6) 0.3921(5) 0.0484(18) Uiso 0.50 1 d P F 6 O4W O 0.6124(5) -0.3404(4) 0.5882(3) 0.0488(14) Uiso 0.25 1 d P G 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0291(2) 0.0201(2) 0.0146(2) 0.00278(14) -0.00879(17) -0.00869(17) Cl1 0.0598(10) 0.0364(8) 0.0216(7) 0.0043(5) -0.0119(6) -0.0223(7) Cl2 0.0745(13) 0.0437(9) 0.0333(8) -0.0025(7) -0.0157(8) -0.0165(9) N101 0.029(2) 0.020(2) 0.019(2) 0.0005(16) -0.0079(18) -0.0065(18) N102 0.024(2) 0.020(2) 0.016(2) 0.0020(15) -0.0081(17) -0.0070(17) N103 0.033(3) 0.024(2) 0.017(2) 0.0020(16) -0.0095(19) -0.0117(19) N104 0.033(3) 0.022(2) 0.021(2) 0.0046(17) -0.0141(19) -0.0118(19) N105 0.029(2) 0.021(2) 0.018(2) 0.0024(16) -0.0079(18) -0.0078(19) N106 0.031(3) 0.023(2) 0.019(2) 0.0037(16) -0.0100(19) -0.0113(19) C101 0.029(3) 0.025(3) 0.020(3) 0.004(2) -0.007(2) -0.009(2) C102 0.039(3) 0.026(3) 0.029(3) 0.007(2) -0.009(3) -0.015(3) C103 0.048(4) 0.029(3) 0.032(3) 0.002(2) -0.013(3) -0.021(3) C104 0.047(4) 0.025(3) 0.024(3) 0.001(2) -0.014(3) -0.014(3) C105 0.034(3) 0.021(2) 0.018(3) -0.0002(19) -0.006(2) -0.009(2) C106 0.034(3) 0.022(3) 0.020(3) 0.0030(19) -0.011(2) -0.011(2) C107 0.033(3) 0.023(3) 0.020(3) 0.0004(19) -0.011(2) -0.011(2) C108 0.032(3) 0.025(3) 0.015(2) 0.0018(19) -0.009(2) -0.010(2) C109 0.031(3) 0.019(2) 0.021(3) 0.0043(19) -0.011(2) -0.009(2) C110 0.034(3) 0.022(3) 0.018(3) 0.0017(19) -0.009(2) -0.008(2) C111 0.032(3) 0.022(2) 0.016(2) 0.0022(18) -0.010(2) -0.006(2) C112 0.042(3) 0.027(3) 0.021(3) 0.006(2) -0.013(2) -0.017(3) C113 0.043(4) 0.030(3) 0.027(3) 0.005(2) -0.014(3) -0.019(3) C114 0.040(3) 0.027(3) 0.023(3) 0.000(2) -0.013(2) -0.013(2) C115 0.038(3) 0.024(3) 0.020(3) 0.001(2) -0.011(2) -0.011(2) C116 0.037(3) 0.021(3) 0.019(3) 0.0004(19) -0.013(2) -0.007(2) C117 0.049(4) 0.036(3) 0.023(3) 0.007(2) -0.016(3) -0.019(3) C118 0.053(4) 0.035(3) 0.025(3) 0.001(2) -0.021(3) -0.018(3) C119 0.045(4) 0.039(3) 0.020(3) 0.005(2) -0.015(3) -0.013(3) C120 0.050(4) 0.038(3) 0.018(3) 0.006(2) -0.010(3) -0.022(3) C121 0.048(4) 0.033(3) 0.021(3) 0.002(2) -0.015(3) -0.019(3) C122 0.036(3) 0.033(3) 0.022(3) 0.008(2) -0.017(2) -0.016(3) C123 0.033(3) 0.038(3) 0.030(3) 0.006(2) -0.017(3) -0.012(3) C124 0.029(3) 0.035(3) 0.034(3) -0.001(2) -0.012(3) -0.002(3) C125 0.029(3) 0.031(3) 0.023(3) -0.001(2) -0.009(2) -0.004(2) C126 0.029(3) 0.026(3) 0.017(2) 0.0030(19) -0.007(2) -0.010(2) C127 0.030(3) 0.024(3) 0.018(3) 0.0028(19) -0.009(2) -0.010(2) C128 0.029(3) 0.027(3) 0.020(3) -0.001(2) -0.006(2) -0.009(2) C129 0.032(3) 0.032(3) 0.015(2) 0.004(2) -0.010(2) -0.013(2) C130 0.034(3) 0.032(3) 0.019(3) 0.006(2) -0.012(2) -0.007(2) C131 0.025(3) 0.030(3) 0.018(3) 0.003(2) -0.008(2) -0.008(2) C132 0.029(3) 0.027(3) 0.019(3) 0.003(2) -0.010(2) -0.007(2) C133 0.036(3) 0.036(3) 0.023(3) 0.004(2) -0.012(2) -0.003(3) C134 0.038(4) 0.041(3) 0.033(3) 0.004(3) -0.018(3) -0.001(3) C135 0.032(3) 0.031(3) 0.026(3) -0.001(2) -0.007(2) -0.004(2) C136 0.033(3) 0.025(3) 0.020(3) -0.001(2) -0.007(2) -0.008(2) C137 0.032(3) 0.036(3) 0.019(3) 0.004(2) -0.011(2) -0.014(2) C138 0.038(4) 0.056(4) 0.022(3) -0.004(3) -0.013(3) 0.001(3) C139 0.044(4) 0.073(5) 0.023(3) -0.010(3) -0.010(3) 0.002(4) C140 0.043(4) 0.066(4) 0.016(3) 0.001(3) -0.010(3) -0.014(3) C141 0.046(4) 0.051(4) 0.023(3) 0.006(3) -0.018(3) -0.011(3) C142 0.039(3) 0.040(3) 0.021(3) -0.001(2) -0.013(2) -0.007(3) Ru2 0.0261(2) 0.0203(2) 0.0162(2) 0.00353(15) -0.00935(17) -0.00744(17) Cl3 0.0852(13) 0.0377(8) 0.0308(8) 0.0021(6) -0.0151(8) -0.0281(9) Cl4 0.0512(10) 0.0568(10) 0.0308(7) 0.0140(7) -0.0192(7) -0.0222(8) N201 0.023(2) 0.023(2) 0.023(2) 0.0050(17) -0.0105(18) -0.0059(18) N202 0.027(2) 0.021(2) 0.018(2) 0.0044(16) -0.0108(18) -0.0077(18) N203 0.030(2) 0.023(2) 0.018(2) 0.0046(16) -0.0115(18) -0.0091(19) N204 0.028(2) 0.021(2) 0.024(2) 0.0046(17) -0.0118(19) -0.0064(19) N205 0.024(2) 0.021(2) 0.018(2) 0.0030(16) -0.0082(17) -0.0078(18) N206 0.029(2) 0.022(2) 0.019(2) 0.0046(16) -0.0112(18) -0.0091(19) C201 0.030(3) 0.029(3) 0.024(3) 0.008(2) -0.008(2) -0.008(2) C202 0.038(3) 0.028(3) 0.034(3) 0.010(2) -0.010(3) -0.016(3) C203 0.047(4) 0.029(3) 0.043(4) 0.005(2) -0.019(3) -0.018(3) C204 0.042(4) 0.032(3) 0.032(3) 0.004(2) -0.016(3) -0.018(3) C205 0.028(3) 0.022(3) 0.022(3) 0.0033(19) -0.010(2) -0.008(2) C206 0.027(3) 0.020(2) 0.022(3) 0.0019(19) -0.010(2) -0.008(2) C207 0.034(3) 0.024(3) 0.024(3) 0.001(2) -0.014(2) -0.010(2) C208 0.026(3) 0.025(3) 0.018(2) 0.0022(19) -0.009(2) -0.005(2) C209 0.033(3) 0.023(3) 0.018(3) 0.0039(19) -0.009(2) -0.009(2) C210 0.025(3) 0.018(2) 0.021(3) 0.0021(18) -0.008(2) -0.004(2) C211 0.029(3) 0.019(2) 0.021(3) 0.0031(19) -0.011(2) -0.007(2) C212 0.042(3) 0.024(3) 0.021(3) 0.005(2) -0.013(2) -0.013(2) C213 0.045(4) 0.029(3) 0.029(3) 0.003(2) -0.013(3) -0.018(3) C214 0.045(4) 0.030(3) 0.030(3) 0.001(2) -0.018(3) -0.015(3) C215 0.035(3) 0.029(3) 0.022(3) -0.001(2) -0.012(2) -0.012(2) C216 0.034(3) 0.021(2) 0.019(3) 0.0035(19) -0.011(2) -0.006(2) C217 0.052(4) 0.034(3) 0.026(3) 0.008(2) -0.018(3) -0.021(3) C218 0.062(4) 0.037(3) 0.033(3) 0.006(3) -0.028(3) -0.020(3) C219 0.056(4) 0.039(3) 0.020(3) 0.004(2) -0.019(3) -0.015(3) C220 0.057(4) 0.042(3) 0.023(3) 0.009(2) -0.013(3) -0.023(3) C221 0.052(4) 0.036(3) 0.024(3) 0.006(2) -0.020(3) -0.021(3) C222 0.031(3) 0.026(3) 0.030(3) 0.007(2) -0.016(2) -0.011(2) C223 0.032(3) 0.032(3) 0.036(3) 0.009(2) -0.018(3) -0.008(3) C224 0.028(3) 0.032(3) 0.039(3) 0.001(2) -0.009(3) -0.009(3) C225 0.032(3) 0.034(3) 0.029(3) -0.001(2) -0.010(2) -0.010(3) C226 0.028(3) 0.022(3) 0.025(3) 0.003(2) -0.010(2) -0.010(2) C227 0.029(3) 0.024(3) 0.021(3) 0.004(2) -0.009(2) -0.010(2) C228 0.030(3) 0.030(3) 0.023(3) 0.000(2) -0.006(2) -0.008(2) C229 0.034(3) 0.036(3) 0.018(3) 0.005(2) -0.010(2) -0.014(3) C230 0.030(3) 0.032(3) 0.020(3) 0.004(2) -0.009(2) -0.010(2) C231 0.030(3) 0.026(3) 0.022(3) 0.005(2) -0.010(2) -0.011(2) C232 0.029(3) 0.022(3) 0.021(3) 0.0024(19) -0.008(2) -0.010(2) C233 0.036(3) 0.031(3) 0.024(3) 0.006(2) -0.015(2) -0.009(2) C234 0.032(3) 0.031(3) 0.034(3) 0.005(2) -0.017(3) -0.002(3) C235 0.032(3) 0.024(3) 0.031(3) -0.004(2) -0.010(2) -0.004(2) C236 0.029(3) 0.025(3) 0.018(3) -0.0002(19) -0.008(2) -0.009(2) C237 0.033(3) 0.047(3) 0.017(3) 0.000(2) -0.008(2) -0.016(3) C238 0.041(4) 0.080(5) 0.028(3) -0.015(3) -0.013(3) 0.002(4) C239 0.048(5) 0.100(7) 0.032(4) -0.033(4) -0.010(3) 0.000(4) C240 0.053(5) 0.087(6) 0.021(3) -0.003(3) -0.013(3) -0.028(4) C241 0.073(5) 0.054(4) 0.029(3) 0.012(3) -0.027(3) -0.032(4) C242 0.061(4) 0.042(3) 0.023(3) 0.005(2) -0.018(3) -0.023(3) O1M 0.078(4) 0.050(3) 0.082(4) 0.014(3) -0.041(3) -0.018(3) C1M 0.080(6) 0.064(5) 0.081(6) 0.000(5) -0.042(5) -0.015(5) O2M 0.042(3) 0.048(3) 0.062(3) 0.001(2) -0.013(2) -0.005(2) C2M 0.095(8) 0.064(6) 0.088(7) 0.001(5) -0.005(6) -0.036(6) O3M 0.126(6) 0.058(3) 0.067(4) 0.012(3) -0.063(4) -0.024(4) C3M 0.085(6) 0.069(5) 0.058(5) 0.007(4) -0.035(5) -0.029(5) O4M 0.061(4) 0.105(5) 0.082(4) 0.042(4) -0.039(3) -0.040(4) C4M 0.170(13) 0.141(11) 0.152(11) 0.085(9) -0.118(10) -0.118(10) O5M 0.096(5) 0.072(4) 0.090(5) 0.008(3) -0.054(4) -0.011(4) C5M 0.209(15) 0.065(7) 0.152(12) -0.006(7) -0.128(12) -0.010(8) O6M 0.097(5) 0.097(5) 0.054(4) 0.029(3) -0.026(3) -0.020(4) C6M 0.082(7) 0.072(6) 0.062(6) 0.008(4) -0.004(5) -0.017(5) O1W 0.076(4) 0.056(3) 0.029(2) 0.000(2) -0.019(2) -0.027(3) _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 N102 1.977(4) . ? Ru1 N105 1.993(4) . ? Ru1 N106 2.067(4) . ? Ru1 N103 2.071(4) . ? Ru1 N104 2.073(4) . ? Ru1 N101 2.075(4) . ? N101 C101 1.352(6) . ? N101 C105 1.383(6) . ? N102 C106 1.351(6) . ? N102 C110 1.361(6) . ? N103 C115 1.347(6) . ? N103 C111 1.381(6) . ? N104 C122 1.347(6) . ? N104 C126 1.380(6) . ? N105 C131 1.345(6) . ? N105 C127 1.355(6) . ? N106 C136 1.339(7) . ? N106 C132 1.380(6) . ? C101 C102 1.375(7) . ? C101 H101 0.9500 . ? C102 C103 1.388(8) . ? C102 H102 0.9500 . ? C103 C104 1.384(8) . ? C103 H103 0.9500 . ? C104 C105 1.380(7) . ? C104 H104 0.9500 . ? C105 C106 1.474(7) . ? C106 C107 1.394(7) . ? C107 C108 1.398(7) . ? C107 H107 0.9500 . ? C108 C109 1.403(7) . ? C108 C116 1.495(7) . ? C109 C110 1.386(7) . ? C109 H109 0.9500 . ? C110 C111 1.479(7) . ? C111 C112 1.376(7) . ? C112 C113 1.384(7) . ? C112 H112 0.9500 . ? C113 C114 1.388(7) . ? C113 H113 0.9500 . ? C114 C115 1.388(7) . ? C114 H114 0.9500 . ? C115 H115 0.9500 . ? C116 C121 1.390(7) . ? C116 C117 1.395(7) . ? C117 C118 1.394(7) . ? C117 H117 0.9500 . ? C118 C119 1.382(8) . ? C118 H118 0.9500 . ? C119 C120 1.374(8) . ? C119 H119 0.9500 . ? C120 C121 1.392(7) . ? C120 H120 0.9500 . ? C121 H121 0.9500 . ? C122 C123 1.395(8) . ? C122 H122 0.9500 . ? C123 C124 1.382(8) . ? C123 H123 0.9500 . ? C124 C125 1.377(8) . ? C124 H124 0.9500 . ? C125 C126 1.383(7) . ? C125 H125 0.9500 . ? C126 C127 1.479(7) . ? C127 C128 1.386(7) . ? C128 C129 1.401(7) . ? C128 H128 0.9500 . ? C129 C130 1.402(7) . ? C129 C137 1.498(7) . ? C130 C131 1.394(7) . ? C130 H130 0.9500 . ? C131 C132 1.473(7) . ? C132 C133 1.381(7) . ? C133 C134 1.387(8) . ? C133 H133 0.9500 . ? C134 C135 1.385(8) . ? C134 H134 0.9500 . ? C135 C136 1.386(8) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? C137 C142 1.389(7) . ? C137 C138 1.394(8) . ? C138 C139 1.394(8) . ? C138 H138 0.9500 . ? C139 C140 1.376(9) . ? C139 H139 0.9500 . ? C140 C141 1.376(9) . ? C140 H140 0.9500 . ? C141 C142 1.398(7) . ? C141 H141 0.9500 . ? C142 H142 0.9500 . ? Ru2 N205 1.978(4) . ? Ru2 N202 1.985(4) . ? Ru2 N206 2.068(4) . ? Ru2 N204 2.073(4) . ? Ru2 N201 2.077(4) . ? Ru2 N203 2.078(4) . ? N201 C201 1.336(6) . ? N201 C205 1.376(6) . ? N202 C206 1.341(6) . ? N202 C210 1.349(6) . ? N203 C215 1.336(6) . ? N203 C211 1.378(6) . ? N204 C222 1.343(6) . ? N204 C226 1.375(6) . ? N205 C227 1.347(7) . ? N205 C231 1.353(6) . ? N206 C236 1.338(6) . ? N206 C232 1.372(6) . ? C201 C202 1.384(8) . ? C201 H201 0.9500 . ? C202 C203 1.392(8) . ? C202 H202 0.9500 . ? C203 C204 1.376(8) . ? C203 H203 0.9500 . ? C204 C205 1.385(7) . ? C204 H204 0.9500 . ? C205 C206 1.480(7) . ? C206 C207 1.394(7) . ? C207 C208 1.396(7) . ? C207 H207 0.9500 . ? C208 C209 1.407(7) . ? C208 C216 1.491(7) . ? C209 C210 1.395(7) . ? C209 H209 0.9500 . ? C210 C211 1.477(7) . ? C211 C212 1.386(7) . ? C212 C213 1.392(7) . ? C212 H212 0.9500 . ? C213 C214 1.399(8) . ? C213 H213 0.9500 . ? C214 C215 1.372(8) . ? C214 H214 0.9500 . ? C215 H215 0.9500 . ? C216 C217 1.381(8) . ? C216 C221 1.390(8) . ? C217 C218 1.390(8) . ? C217 H217 0.9500 . ? C218 C219 1.373(9) . ? C218 H218 0.9500 . ? C219 C220 1.375(8) . ? C219 H219 0.9500 . ? C220 C221 1.387(7) . ? C220 H220 0.9500 . ? C221 H221 0.9500 . ? C222 C223 1.383(8) . ? C222 H222 0.9500 . ? C223 C224 1.387(8) . ? C223 H223 0.9500 . ? C224 C225 1.387(8) . ? C224 H224 0.9500 . ? C225 C226 1.372(8) . ? C225 H225 0.9500 . ? C226 C227 1.474(7) . ? C227 C228 1.396(7) . ? C228 C229 1.408(7) . ? C228 H228 0.9500 . ? C229 C230 1.391(8) . ? C229 C237 1.492(7) . ? C230 C231 1.388(7) . ? C230 H230 0.9500 . ? C231 C232 1.476(7) . ? C232 C233 1.390(7) . ? C233 C234 1.379(8) . ? C233 H233 0.9500 . ? C234 C235 1.389(8) . ? C234 H234 0.9500 . ? C235 C236 1.386(7) . ? C235 H235 0.9500 . ? C236 H236 0.9500 . ? C237 C238 1.394(9) . ? C237 C242 1.395(8) . ? C238 C239 1.397(9) . ? C238 H238 0.9500 . ? C239 C240 1.388(11) . ? C239 H239 0.9500 . ? C240 C241 1.375(10) . ? C240 H240 0.9500 . ? C241 C242 1.388(8) . ? C241 H241 0.9500 . ? C242 H242 0.9500 . ? O1M C1M 1.399(10) . ? C1M H1A 0.9800 . ? C1M H1B 0.9800 . ? C1M H1C 0.9800 . ? O2M C2M 1.396(9) . ? C2M H2A 0.9800 . ? C2M H2B 0.9800 . ? C2M H2C 0.9800 . ? O3M C3M 1.373(9) . ? C3M H3A 0.9800 . ? C3M H3B 0.9800 . ? C3M H3C 0.9800 . ? O4M C4M 1.391(12) . ? C4M H4A 0.9800 . ? C4M H4B 0.9800 . ? C4M H4C 0.9800 . ? O5M C5M 1.437(12) . ? C5M H5A 0.9800 . ? C5M H5B 0.9800 . ? C5M H5C 0.9800 . ? O6M C6M 1.415(10) . ? C6M H6A 0.9800 . ? C6M H6B 0.9800 . ? C6M H6C 0.9800 . ? O7M C7M 1.365(14) . ? C7M H7A 0.9800 . ? C7M H7B 0.9800 . ? C7M H7C 0.9800 . ? O8M C8M 1.331(15) . ? C8M H8A 0.9800 . ? C8M H8B 0.9800 . ? C8M H8C 0.9800 . ? O9M C9M 1.267(18) . ? C9M H9A 0.9800 . ? C9M H9B 0.9800 . ? C9M H9C 0.9800 . ? O10M C10M 1.319(17) . ? C10M H10A 0.9800 . ? C10M H10B 0.9800 . ? C10M H10C 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 N102 Ru1 N105 177.24(17) . . ? N102 Ru1 N106 101.28(16) . . ? N105 Ru1 N106 79.03(17) . . ? N102 Ru1 N103 79.01(16) . . ? N105 Ru1 N103 98.26(16) . . ? N106 Ru1 N103 91.63(17) . . ? N102 Ru1 N104 100.91(16) . . ? N105 Ru1 N104 78.83(17) . . ? N106 Ru1 N104 157.81(16) . . ? N103 Ru1 N104 93.02(17) . . ? N102 Ru1 N101 78.65(16) . . ? N105 Ru1 N101 104.09(17) . . ? N106 Ru1 N101 92.01(16) . . ? N103 Ru1 N101 157.65(16) . . ? N104 Ru1 N101 91.89(17) . . ? C101 N101 C105 117.7(4) . . ? C101 N101 Ru1 128.3(3) . . ? C105 N101 Ru1 114.0(3) . . ? C106 N102 C110 120.2(4) . . ? C106 N102 Ru1 120.1(3) . . ? C110 N102 Ru1 119.7(3) . . ? C115 N103 C111 117.4(4) . . ? C115 N103 Ru1 128.4(3) . . ? C111 N103 Ru1 114.1(3) . . ? C122 N104 C126 118.0(5) . . ? C122 N104 Ru1 127.4(4) . . ? C126 N104 Ru1 114.5(3) . . ? C131 N105 C127 122.2(4) . . ? C131 N105 Ru1 118.7(3) . . ? C127 N105 Ru1 118.8(3) . . ? C136 N106 C132 118.7(4) . . ? C136 N106 Ru1 127.2(3) . . ? C132 N106 Ru1 114.1(3) . . ? N101 C101 C102 123.1(5) . . ? N101 C101 H101 118.4 . . ? C102 C101 H101 118.4 . . ? C101 C102 C103 119.2(5) . . ? C101 C102 H102 120.4 . . ? C103 C102 H102 120.4 . . ? C104 C103 C102 118.7(5) . . ? C104 C103 H103 120.7 . . ? C102 C103 H103 120.7 . . ? C105 C104 C103 120.3(5) . . ? C105 C104 H104 119.9 . . ? C103 C104 H104 119.9 . . ? C104 C105 N101 121.1(5) . . ? C104 C105 C106 124.1(5) . . ? N101 C105 C106 114.8(4) . . ? N102 C106 C107 121.1(5) . . ? N102 C106 C105 112.4(4) . . ? C107 C106 C105 126.6(5) . . ? C106 C107 C108 119.8(5) . . ? C106 C107 H107 120.1 . . ? C108 C107 H107 120.1 . . ? C107 C108 C109 118.0(4) . . ? C107 C108 C116 120.6(4) . . ? C109 C108 C116 121.4(4) . . ? C110 C109 C108 120.1(5) . . ? C110 C109 H109 120.0 . . ? C108 C109 H109 120.0 . . ? N102 C110 C109 120.8(5) . . ? N102 C110 C111 112.3(4) . . ? C109 C110 C111 126.9(5) . . ? C112 C111 N103 121.7(5) . . ? C112 C111 C110 123.5(4) . . ? N103 C111 C110 114.9(4) . . ? C111 C112 C113 119.7(5) . . ? C111 C112 H112 120.2 . . ? C113 C112 H112 120.2 . . ? C112 C113 C114 119.6(5) . . ? C112 C113 H113 120.2 . . ? C114 C113 H113 120.2 . . ? C115 C114 C113 118.0(5) . . ? C115 C114 H114 121.0 . . ? C113 C114 H114 121.0 . . ? N103 C115 C114 123.6(5) . . ? N103 C115 H115 118.2 . . ? C114 C115 H115 118.2 . . ? C121 C116 C117 118.0(5) . . ? C121 C116 C108 121.7(5) . . ? C117 C116 C108 120.3(5) . . ? C118 C117 C116 120.8(5) . . ? C118 C117 H117 119.6 . . ? C116 C117 H117 119.6 . . ? C119 C118 C117 120.3(5) . . ? C119 C118 H118 119.8 . . ? C117 C118 H118 119.8 . . ? C120 C119 C118 119.3(5) . . ? C120 C119 H119 120.4 . . ? C118 C119 H119 120.4 . . ? C119 C120 C121 120.7(5) . . ? C119 C120 H120 119.6 . . ? C121 C120 H120 119.6 . . ? C116 C121 C120 120.8(5) . . ? C116 C121 H121 119.6 . . ? C120 C121 H121 119.6 . . ? N104 C122 C123 122.1(5) . . ? N104 C122 H122 119.0 . . ? C123 C122 H122 119.0 . . ? C124 C123 C122 119.5(5) . . ? C124 C123 H123 120.3 . . ? C122 C123 H123 120.3 . . ? C125 C124 C123 118.9(5) . . ? C125 C124 H124 120.5 . . ? C123 C124 H124 120.5 . . ? C124 C125 C126 120.0(5) . . ? C124 C125 H125 120.0 . . ? C126 C125 H125 120.0 . . ? N104 C126 C125 121.4(5) . . ? N104 C126 C127 114.3(4) . . ? C125 C126 C127 124.3(5) . . ? N105 C127 C128 119.5(5) . . ? N105 C127 C126 113.3(4) . . ? C128 C127 C126 127.2(5) . . ? C127 C128 C129 120.5(5) . . ? C127 C128 H128 119.7 . . ? C129 C128 H128 119.7 . . ? C128 C129 C130 117.8(5) . . ? C128 C129 C137 121.4(5) . . ? C130 C129 C137 120.8(5) . . ? C131 C130 C129 120.1(5) . . ? C131 C130 H130 119.9 . . ? C129 C130 H130 119.9 . . ? N105 C131 C130 119.8(5) . . ? N105 C131 C132 113.5(4) . . ? C130 C131 C132 126.7(5) . . ? N106 C132 C133 120.9(5) . . ? N106 C132 C131 114.6(4) . . ? C133 C132 C131 124.5(5) . . ? C132 C133 C134 119.7(5) . . ? C132 C133 H133 120.1 . . ? C134 C133 H133 120.1 . . ? C135 C134 C133 119.3(5) . . ? C135 C134 H134 120.4 . . ? C133 C134 H134 120.4 . . ? C134 C135 C136 118.8(5) . . ? C134 C135 H135 120.6 . . ? C136 C135 H135 120.6 . . ? N106 C136 C135 122.6(5) . . ? N106 C136 H136 118.7 . . ? C135 C136 H136 118.7 . . ? C142 C137 C138 118.5(5) . . ? C142 C137 C129 120.3(5) . . ? C138 C137 C129 121.2(5) . . ? C137 C138 C139 119.8(6) . . ? C137 C138 H138 120.1 . . ? C139 C138 H138 120.1 . . ? C140 C139 C138 121.5(6) . . ? C140 C139 H139 119.3 . . ? C138 C139 H139 119.3 . . ? C141 C140 C139 119.0(5) . . ? C141 C140 H140 120.5 . . ? C139 C140 H140 120.5 . . ? C140 C141 C142 120.4(6) . . ? C140 C141 H141 119.8 . . ? C142 C141 H141 119.8 . . ? C137 C142 C141 120.9(5) . . ? C137 C142 H142 119.6 . . ? C141 C142 H142 119.6 . . ? N205 Ru2 N202 178.05(17) . . ? N205 Ru2 N206 79.01(16) . . ? N202 Ru2 N206 101.84(17) . . ? N205 Ru2 N204 78.69(17) . . ? N202 Ru2 N204 100.46(17) . . ? N206 Ru2 N204 157.69(16) . . ? N205 Ru2 N201 102.93(16) . . ? N202 Ru2 N201 78.81(16) . . ? N206 Ru2 N201 93.24(16) . . ? N204 Ru2 N201 91.15(17) . . ? N205 Ru2 N203 99.12(16) . . ? N202 Ru2 N203 79.14(16) . . ? N206 Ru2 N203 91.06(16) . . ? N204 Ru2 N203 93.03(17) . . ? N201 Ru2 N203 157.95(16) . . ? C201 N201 C205 118.2(5) . . ? C201 N201 Ru2 127.9(4) . . ? C205 N201 Ru2 113.9(3) . . ? C206 N202 C210 121.4(4) . . ? C206 N202 Ru2 119.6(3) . . ? C210 N202 Ru2 119.0(3) . . ? C215 N203 C211 118.0(4) . . ? C215 N203 Ru2 128.2(3) . . ? C211 N203 Ru2 113.7(3) . . ? C222 N204 C226 118.4(5) . . ? C222 N204 Ru2 127.4(4) . . ? C226 N204 Ru2 114.2(3) . . ? C227 N205 C231 121.0(4) . . ? C227 N205 Ru2 119.5(3) . . ? C231 N205 Ru2 119.2(3) . . ? C236 N206 C232 118.4(4) . . ? C236 N206 Ru2 127.5(3) . . ? C232 N206 Ru2 114.1(3) . . ? N201 C201 C202 122.9(5) . . ? N201 C201 H201 118.5 . . ? C202 C201 H201 118.5 . . ? C201 C202 C203 119.0(5) . . ? C201 C202 H202 120.5 . . ? C203 C202 H202 120.5 . . ? C204 C203 C202 118.7(5) . . ? C204 C203 H203 120.7 . . ? C202 C203 H203 120.7 . . ? C203 C204 C205 120.2(5) . . ? C203 C204 H204 119.9 . . ? C205 C204 H204 119.9 . . ? N201 C205 C204 121.1(5) . . ? N201 C205 C206 114.8(4) . . ? C204 C205 C206 124.1(5) . . ? N202 C206 C207 120.6(5) . . ? N202 C206 C205 112.9(4) . . ? C207 C206 C205 126.5(5) . . ? C206 C207 C208 120.1(5) . . ? C206 C207 H207 120.0 . . ? C208 C207 H207 120.0 . . ? C207 C208 C209 117.7(4) . . ? C207 C208 C216 120.9(5) . . ? C209 C208 C216 121.3(5) . . ? C210 C209 C208 120.0(5) . . ? C210 C209 H209 120.0 . . ? C208 C209 H209 120.0 . . ? N202 C210 C209 120.2(5) . . ? N202 C210 C211 113.1(4) . . ? C209 C210 C211 126.7(5) . . ? N203 C211 C212 121.5(5) . . ? N203 C211 C210 114.9(4) . . ? C212 C211 C210 123.5(4) . . ? C211 C212 C213 119.5(5) . . ? C211 C212 H212 120.2 . . ? C213 C212 H212 120.2 . . ? C212 C213 C214 118.3(5) . . ? C212 C213 H213 120.9 . . ? C214 C213 H213 120.9 . . ? C215 C214 C213 119.3(5) . . ? C215 C214 H214 120.4 . . ? C213 C214 H214 120.4 . . ? N203 C215 C214 123.3(5) . . ? N203 C215 H215 118.3 . . ? C214 C215 H215 118.3 . . ? C217 C216 C221 117.8(5) . . ? C217 C216 C208 121.0(5) . . ? C221 C216 C208 121.2(5) . . ? C216 C217 C218 121.6(5) . . ? C216 C217 H217 119.2 . . ? C218 C217 H217 119.2 . . ? C219 C218 C217 119.5(6) . . ? C219 C218 H218 120.2 . . ? C217 C218 H218 120.2 . . ? C218 C219 C220 120.0(5) . . ? C218 C219 H219 120.0 . . ? C220 C219 H219 120.0 . . ? C219 C220 C221 120.2(6) . . ? C219 C220 H220 119.9 . . ? C221 C220 H220 119.9 . . ? C220 C221 C216 120.8(5) . . ? C220 C221 H221 119.6 . . ? C216 C221 H221 119.6 . . ? N204 C222 C223 123.0(5) . . ? N204 C222 H222 118.5 . . ? C223 C222 H222 118.5 . . ? C222 C223 C224 118.5(5) . . ? C222 C223 H223 120.7 . . ? C224 C223 H223 120.7 . . ? C223 C224 C225 119.0(5) . . ? C223 C224 H224 120.5 . . ? C225 C224 H224 120.5 . . ? C226 C225 C224 120.2(5) . . ? C226 C225 H225 119.9 . . ? C224 C225 H225 119.9 . . ? C225 C226 N204 121.0(5) . . ? C225 C226 C227 124.6(5) . . ? N204 C226 C227 114.5(5) . . ? N205 C227 C228 120.5(5) . . ? N205 C227 C226 112.9(4) . . ? C228 C227 C226 126.5(5) . . ? C227 C228 C229 119.4(5) . . ? C227 C228 H228 120.3 . . ? C229 C228 H228 120.3 . . ? C230 C229 C228 118.5(5) . . ? C230 C229 C237 120.8(5) . . ? C228 C229 C237 120.7(5) . . ? C231 C230 C229 119.8(5) . . ? C231 C230 H230 120.1 . . ? C229 C230 H230 120.1 . . ? N205 C231 C230 120.7(5) . . ? N205 C231 C232 112.6(4) . . ? C230 C231 C232 126.6(5) . . ? N206 C232 C233 121.0(5) . . ? N206 C232 C231 114.9(4) . . ? C233 C232 C231 124.1(5) . . ? C234 C233 C232 119.8(5) . . ? C234 C233 H233 120.1 . . ? C232 C233 H233 120.1 . . ? C233 C234 C235 119.1(5) . . ? C233 C234 H234 120.5 . . ? C235 C234 H234 120.5 . . ? C236 C235 C234 118.7(5) . . ? C236 C235 H235 120.7 . . ? C234 C235 H235 120.7 . . ? N206 C236 C235 123.0(5) . . ? N206 C236 H236 118.5 . . ? C235 C236 H236 118.5 . . ? C238 C237 C242 119.0(5) . . ? C238 C237 C229 121.1(5) . . ? C242 C237 C229 119.9(5) . . ? C237 C238 C239 119.7(7) . . ? C237 C238 H238 120.2 . . ? C239 C238 H238 120.2 . . ? C240 C239 C238 120.4(7) . . ? C240 C239 H239 119.8 . . ? C238 C239 H239 119.8 . . ? C241 C240 C239 120.2(6) . . ? C241 C240 H240 119.9 . . ? C239 C240 H240 119.9 . . ? C240 C241 C242 119.7(6) . . ? C240 C241 H241 120.1 . . ? C242 C241 H241 120.1 . . ? C241 C242 C237 121.0(6) . . ? C241 C242 H242 119.5 . . ? C237 C242 H242 119.5 . . ? O1M C1M H1A 109.5 . . ? O1M C1M H1B 109.5 . . ? H1A C1M H1B 109.5 . . ? O1M C1M H1C 109.5 . . ? H1A C1M H1C 109.5 . . ? H1B C1M H1C 109.5 . . ? O2M C2M H2A 109.5 . . ? O2M C2M H2B 109.5 . . ? H2A C2M H2B 109.5 . . ? O2M C2M H2C 109.5 . . ? H2A C2M H2C 109.5 . . ? H2B C2M H2C 109.5 . . ? O3M C3M H3A 109.5 . . ? O3M C3M H3B 109.5 . . ? H3A C3M H3B 109.5 . . ? O3M C3M H3C 109.5 . . ? H3A C3M H3C 109.5 . . ? H3B C3M H3C 109.5 . . ? O4M C4M H4A 109.5 . . ? O4M C4M H4B 109.5 . . ? H4A C4M H4B 109.5 . . ? O4M C4M H4C 109.5 . . ? H4A C4M H4C 109.5 . . ? H4B C4M H4C 109.5 . . ? O5M C5M H5A 109.5 . . ? O5M C5M H5B 109.5 . . ? H5A C5M H5B 109.5 . . ? O5M C5M H5C 109.5 . . ? H5A C5M H5C 109.5 . . ? H5B C5M H5C 109.5 . . ? O6M C6M H6A 109.5 . . ? O6M C6M H6B 109.5 . . ? H6A C6M H6B 109.5 . . ? O6M C6M H6C 109.5 . . ? H6A C6M H6C 109.5 . . ? H6B C6M H6C 109.5 . . ? O7M C7M H7A 109.5 . . ? O7M C7M H7B 109.5 . . ? H7A C7M H7B 109.5 . . ? O7M C7M H7C 109.5 . . ? H7A C7M H7C 109.5 . . ? H7B C7M H7C 109.5 . . ? O8M C8M H8A 109.5 . . ? O8M C8M H8B 109.5 . . ? H8A C8M H8B 109.5 . . ? O8M C8M H8C 109.5 . . ? H8A C8M H8C 109.5 . . ? H8B C8M H8C 109.5 . . ? O9M C9M H9A 109.5 . . ? O9M C9M H9B 109.5 . . ? H9A C9M H9B 109.5 . . ? O9M C9M H9C 109.5 . . ? H9A C9M H9C 109.5 . . ? H9B C9M H9C 109.5 . . ? O10M C10M H10A 109.5 . . ? O10M C10M H10B 109.5 . . ? H10A C10M H10B 109.5 . . ? O10M C10M H10C 109.5 . . ? H10A C10M H10C 109.5 . . ? H10B C10M H10C 109.5 . . ? 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 N102 Ru1 N101 C101 -179.9(5) . . . . ? N105 Ru1 N101 C101 -0.2(5) . . . . ? N106 Ru1 N101 C101 79.0(4) . . . . ? N103 Ru1 N101 C101 178.2(4) . . . . ? N104 Ru1 N101 C101 -79.2(4) . . . . ? N102 Ru1 N101 C105 0.6(4) . . . . ? N105 Ru1 N101 C105 -179.7(3) . . . . ? N106 Ru1 N101 C105 -100.5(4) . . . . ? N103 Ru1 N101 C105 -1.3(7) . . . . ? N104 Ru1 N101 C105 101.3(4) . . . . ? N105 Ru1 N102 C106 -174(4) . . . . ? N106 Ru1 N102 C106 89.4(4) . . . . ? N103 Ru1 N102 C106 178.9(4) . . . . ? N104 Ru1 N102 C106 -90.1(4) . . . . ? N101 Ru1 N102 C106 -0.4(4) . . . . ? N105 Ru1 N102 C110 6(4) . . . . ? N106 Ru1 N102 C110 -90.5(4) . . . . ? N103 Ru1 N102 C110 -1.1(4) . . . . ? N104 Ru1 N102 C110 89.9(4) . . . . ? N101 Ru1 N102 C110 179.7(4) . . . . ? N102 Ru1 N103 C115 -176.9(5) . . . . ? N105 Ru1 N103 C115 3.4(5) . . . . ? N106 Ru1 N103 C115 -75.7(5) . . . . ? N104 Ru1 N103 C115 82.6(5) . . . . ? N101 Ru1 N103 C115 -175.0(4) . . . . ? N102 Ru1 N103 C111 0.1(4) . . . . ? N105 Ru1 N103 C111 -179.6(4) . . . . ? N106 Ru1 N103 C111 101.3(4) . . . . ? N104 Ru1 N103 C111 -100.4(4) . . . . ? N101 Ru1 N103 C111 2.0(7) . . . . ? N102 Ru1 N104 C122 7.8(5) . . . . ? N105 Ru1 N104 C122 -175.0(5) . . . . ? N106 Ru1 N104 C122 -171.0(4) . . . . ? N103 Ru1 N104 C122 87.2(4) . . . . ? N101 Ru1 N104 C122 -71.0(4) . . . . ? N102 Ru1 N104 C126 -173.5(3) . . . . ? N105 Ru1 N104 C126 3.7(3) . . . . ? N106 Ru1 N104 C126 7.7(6) . . . . ? N103 Ru1 N104 C126 -94.1(4) . . . . ? N101 Ru1 N104 C126 107.7(4) . . . . ? N102 Ru1 N105 C131 -94(4) . . . . ? N106 Ru1 N105 C131 3.0(4) . . . . ? N103 Ru1 N105 C131 -87.1(4) . . . . ? N104 Ru1 N105 C131 -178.6(4) . . . . ? N101 Ru1 N105 C131 92.3(4) . . . . ? N102 Ru1 N105 C127 79(4) . . . . ? N106 Ru1 N105 C127 176.2(4) . . . . ? N103 Ru1 N105 C127 86.2(4) . . . . ? N104 Ru1 N105 C127 -5.3(4) . . . . ? N101 Ru1 N105 C127 -94.5(4) . . . . ? N102 Ru1 N106 C136 -3.8(5) . . . . ? N105 Ru1 N106 C136 179.0(5) . . . . ? N103 Ru1 N106 C136 -82.9(4) . . . . ? N104 Ru1 N106 C136 175.0(4) . . . . ? N101 Ru1 N106 C136 75.1(4) . . . . ? N102 Ru1 N106 C132 176.5(3) . . . . ? N105 Ru1 N106 C132 -0.7(3) . . . . ? N103 Ru1 N106 C132 97.4(4) . . . . ? N104 Ru1 N106 C132 -4.7(7) . . . . ? N101 Ru1 N106 C132 -104.7(4) . . . . ? C105 N101 C101 C102 -0.7(8) . . . . ? Ru1 N101 C101 C102 179.8(4) . . . . ? N101 C101 C102 C103 0.2(9) . . . . ? C101 C102 C103 C104 0.1(9) . . . . ? C102 C103 C104 C105 0.2(9) . . . . ? C103 C104 C105 N101 -0.8(9) . . . . ? C103 C104 C105 C106 -179.4(5) . . . . ? C101 N101 C105 C104 1.0(8) . . . . ? Ru1 N101 C105 C104 -179.4(4) . . . . ? C101 N101 C105 C106 179.8(5) . . . . ? Ru1 N101 C105 C106 -0.7(6) . . . . ? C110 N102 C106 C107 -0.6(8) . . . . ? Ru1 N102 C106 C107 179.4(4) . . . . ? C110 N102 C106 C105 -179.9(5) . . . . ? Ru1 N102 C106 C105 0.1(6) . . . . ? C104 C105 C106 N102 179.1(5) . . . . ? N101 C105 C106 N102 0.4(7) . . . . ? C104 C105 C106 C107 -0.2(9) . . . . ? N101 C105 C106 C107 -178.9(5) . . . . ? N102 C106 C107 C108 -2.0(8) . . . . ? C105 C106 C107 C108 177.2(5) . . . . ? C106 C107 C108 C109 2.9(8) . . . . ? C106 C107 C108 C116 -176.4(5) . . . . ? C107 C108 C109 C110 -1.3(8) . . . . ? C116 C108 C109 C110 177.9(5) . . . . ? C106 N102 C110 C109 2.2(8) . . . . ? Ru1 N102 C110 C109 -177.8(4) . . . . ? C106 N102 C110 C111 -178.2(4) . . . . ? Ru1 N102 C110 C111 1.7(6) . . . . ? C108 C109 C110 N102 -1.2(8) . . . . ? C108 C109 C110 C111 179.3(5) . . . . ? C115 N103 C111 C112 -1.3(8) . . . . ? Ru1 N103 C111 C112 -178.7(4) . . . . ? C115 N103 C111 C110 178.1(5) . . . . ? Ru1 N103 C111 C110 0.7(6) . . . . ? N102 C110 C111 C112 177.9(5) . . . . ? C109 C110 C111 C112 -2.7(9) . . . . ? N102 C110 C111 N103 -1.5(7) . . . . ? C109 C110 C111 N103 178.0(5) . . . . ? N103 C111 C112 C113 1.1(8) . . . . ? C110 C111 C112 C113 -178.3(5) . . . . ? C111 C112 C113 C114 0.3(9) . . . . ? C112 C113 C114 C115 -1.3(9) . . . . ? C111 N103 C115 C114 0.2(8) . . . . ? Ru1 N103 C115 C114 177.1(4) . . . . ? C113 C114 C115 N103 1.1(9) . . . . ? C107 C108 C116 C121 -171.7(5) . . . . ? C109 C108 C116 C121 9.0(8) . . . . ? C107 C108 C116 C117 8.9(8) . . . . ? C109 C108 C116 C117 -170.4(5) . . . . ? C121 C116 C117 C118 0.8(9) . . . . ? C108 C116 C117 C118 -179.8(5) . . . . ? C116 C117 C118 C119 0.4(9) . . . . ? C117 C118 C119 C120 -1.4(9) . . . . ? C118 C119 C120 C121 1.2(9) . . . . ? C117 C116 C121 C120 -1.0(9) . . . . ? C108 C116 C121 C120 179.6(5) . . . . ? C119 C120 C121 C116 -0.1(9) . . . . ? C126 N104 C122 C123 1.3(8) . . . . ? Ru1 N104 C122 C123 179.9(4) . . . . ? N104 C122 C123 C124 0.5(8) . . . . ? C122 C123 C124 C125 -1.1(9) . . . . ? C123 C124 C125 C126 -0.2(9) . . . . ? C122 N104 C126 C125 -2.6(7) . . . . ? Ru1 N104 C126 C125 178.6(4) . . . . ? C122 N104 C126 C127 177.0(4) . . . . ? Ru1 N104 C126 C127 -1.8(5) . . . . ? C124 C125 C126 N104 2.1(8) . . . . ? C124 C125 C126 C127 -177.5(5) . . . . ? C131 N105 C127 C128 -1.0(8) . . . . ? Ru1 N105 C127 C128 -174.0(4) . . . . ? C131 N105 C127 C126 178.8(5) . . . . ? Ru1 N105 C127 C126 5.8(6) . . . . ? N104 C126 C127 N105 -2.3(6) . . . . ? C125 C126 C127 N105 177.2(5) . . . . ? N104 C126 C127 C128 177.4(5) . . . . ? C125 C126 C127 C128 -3.0(9) . . . . ? N105 C127 C128 C129 0.1(8) . . . . ? C126 C127 C128 C129 -179.7(5) . . . . ? C127 C128 C129 C130 0.0(8) . . . . ? C127 C128 C129 C137 -179.7(5) . . . . ? C128 C129 C130 C131 0.7(8) . . . . ? C137 C129 C130 C131 -179.6(5) . . . . ? C127 N105 C131 C130 1.7(8) . . . . ? Ru1 N105 C131 C130 174.8(4) . . . . ? C127 N105 C131 C132 -177.5(5) . . . . ? Ru1 N105 C131 C132 -4.4(6) . . . . ? C129 C130 C131 N105 -1.6(8) . . . . ? C129 C130 C131 C132 177.5(5) . . . . ? C136 N106 C132 C133 0.3(8) . . . . ? Ru1 N106 C132 C133 -180.0(4) . . . . ? C136 N106 C132 C131 178.9(5) . . . . ? Ru1 N106 C132 C131 -1.3(6) . . . . ? N105 C131 C132 N106 3.6(7) . . . . ? C130 C131 C132 N106 -175.5(5) . . . . ? N105 C131 C132 C133 -177.7(5) . . . . ? C130 C131 C132 C133 3.1(9) . . . . ? N106 C132 C133 C134 -0.3(9) . . . . ? C131 C132 C133 C134 -178.8(6) . . . . ? C132 C133 C134 C135 0.2(9) . . . . ? C133 C134 C135 C136 -0.1(9) . . . . ? C132 N106 C136 C135 -0.2(8) . . . . ? Ru1 N106 C136 C135 -179.9(4) . . . . ? C134 C135 C136 N106 0.1(9) . . . . ? C128 C129 C137 C142 168.7(5) . . . . ? C130 C129 C137 C142 -10.9(8) . . . . ? C128 C129 C137 C138 -10.8(8) . . . . ? C130 C129 C137 C138 169.5(6) . . . . ? C142 C137 C138 C139 -0.2(10) . . . . ? C129 C137 C138 C139 179.3(6) . . . . ? C137 C138 C139 C140 0.6(11) . . . . ? C138 C139 C140 C141 -0.5(11) . . . . ? C139 C140 C141 C142 0.0(10) . . . . ? C138 C137 C142 C141 -0.3(9) . . . . ? C129 C137 C142 C141 -179.8(5) . . . . ? C140 C141 C142 C137 0.4(10) . . . . ? N205 Ru2 N201 C201 -0.3(5) . . . . ? N202 Ru2 N201 C201 -179.4(5) . . . . ? N206 Ru2 N201 C201 79.2(4) . . . . ? N204 Ru2 N201 C201 -78.9(4) . . . . ? N203 Ru2 N201 C201 -179.9(4) . . . . ? N205 Ru2 N201 C205 179.0(3) . . . . ? N202 Ru2 N201 C205 -0.1(3) . . . . ? N206 Ru2 N201 C205 -101.5(4) . . . . ? N204 Ru2 N201 C205 100.3(4) . . . . ? N203 Ru2 N201 C205 -0.6(7) . . . . ? N205 Ru2 N202 C206 -152(5) . . . . ? N206 Ru2 N202 C206 91.9(4) . . . . ? N204 Ru2 N202 C206 -88.2(4) . . . . ? N201 Ru2 N202 C206 0.9(4) . . . . ? N203 Ru2 N202 C206 -179.3(4) . . . . ? N205 Ru2 N202 C210 26(5) . . . . ? N206 Ru2 N202 C210 -89.8(4) . . . . ? N204 Ru2 N202 C210 90.1(4) . . . . ? N201 Ru2 N202 C210 179.2(4) . . . . ? N203 Ru2 N202 C210 -1.0(4) . . . . ? N205 Ru2 N203 C215 3.7(5) . . . . ? N202 Ru2 N203 C215 -177.2(5) . . . . ? N206 Ru2 N203 C215 -75.4(5) . . . . ? N204 Ru2 N203 C215 82.7(5) . . . . ? N201 Ru2 N203 C215 -176.7(4) . . . . ? N205 Ru2 N203 C211 179.8(3) . . . . ? N202 Ru2 N203 C211 -1.1(3) . . . . ? N206 Ru2 N203 C211 100.8(4) . . . . ? N204 Ru2 N203 C211 -101.2(4) . . . . ? N201 Ru2 N203 C211 -0.5(7) . . . . ? N205 Ru2 N204 C222 -177.4(5) . . . . ? N202 Ru2 N204 C222 4.3(5) . . . . ? N206 Ru2 N204 C222 -175.9(4) . . . . ? N201 Ru2 N204 C222 -74.5(4) . . . . ? N203 Ru2 N204 C222 83.8(4) . . . . ? N205 Ru2 N204 C226 2.8(3) . . . . ? N202 Ru2 N204 C226 -175.4(3) . . . . ? N206 Ru2 N204 C226 4.3(7) . . . . ? N201 Ru2 N204 C226 105.8(4) . . . . ? N203 Ru2 N204 C226 -95.9(4) . . . . ? N202 Ru2 N205 C227 61(5) . . . . ? N206 Ru2 N205 C227 176.7(4) . . . . ? N204 Ru2 N205 C227 -3.9(4) . . . . ? N201 Ru2 N205 C227 -92.4(4) . . . . ? N203 Ru2 N205 C227 87.4(4) . . . . ? N202 Ru2 N205 C231 -114(5) . . . . ? N206 Ru2 N205 C231 1.8(4) . . . . ? N204 Ru2 N205 C231 -178.8(4) . . . . ? N201 Ru2 N205 C231 92.6(4) . . . . ? N203 Ru2 N205 C231 -87.5(4) . . . . ? N205 Ru2 N206 C236 179.2(5) . . . . ? N202 Ru2 N206 C236 -2.6(5) . . . . ? N204 Ru2 N206 C236 177.7(4) . . . . ? N201 Ru2 N206 C236 76.7(4) . . . . ? N203 Ru2 N206 C236 -81.7(4) . . . . ? N205 Ru2 N206 C232 0.8(3) . . . . ? N202 Ru2 N206 C232 179.1(3) . . . . ? N204 Ru2 N206 C232 -0.7(6) . . . . ? N201 Ru2 N206 C232 -101.7(4) . . . . ? N203 Ru2 N206 C232 99.9(3) . . . . ? C205 N201 C201 C202 -0.2(8) . . . . ? Ru2 N201 C201 C202 179.0(4) . . . . ? N201 C201 C202 C203 0.1(9) . . . . ? C201 C202 C203 C204 0.1(9) . . . . ? C202 C203 C204 C205 0.0(9) . . . . ? C201 N201 C205 C204 0.3(8) . . . . ? Ru2 N201 C205 C204 -179.1(4) . . . . ? C201 N201 C205 C206 178.7(5) . . . . ? Ru2 N201 C205 C206 -0.6(5) . . . . ? C203 C204 C205 N201 -0.2(9) . . . . ? C203 C204 C205 C206 -178.5(5) . . . . ? C210 N202 C206 C207 -1.4(8) . . . . ? Ru2 N202 C206 C207 176.8(4) . . . . ? C210 N202 C206 C205 -179.7(4) . . . . ? Ru2 N202 C206 C205 -1.5(6) . . . . ? N201 C205 C206 N202 1.4(6) . . . . ? C204 C205 C206 N202 179.7(5) . . . . ? N201 C205 C206 C207 -176.8(5) . . . . ? C204 C205 C206 C207 1.5(9) . . . . ? N202 C206 C207 C208 -1.1(8) . . . . ? C205 C206 C207 C208 176.9(5) . . . . ? C206 C207 C208 C209 2.0(8) . . . . ? C206 C207 C208 C216 -177.3(5) . . . . ? C207 C208 C209 C210 -0.5(8) . . . . ? C216 C208 C209 C210 178.7(5) . . . . ? C206 N202 C210 C209 2.9(7) . . . . ? Ru2 N202 C210 C209 -175.3(4) . . . . ? C206 N202 C210 C211 -179.0(4) . . . . ? Ru2 N202 C210 C211 2.8(6) . . . . ? C208 C209 C210 N202 -1.9(8) . . . . ? C208 C209 C210 C211 -179.7(5) . . . . ? C215 N203 C211 C212 0.7(7) . . . . ? Ru2 N203 C211 C212 -175.9(4) . . . . ? C215 N203 C211 C210 179.4(5) . . . . ? Ru2 N203 C211 C210 2.8(5) . . . . ? N202 C210 C211 N203 -3.6(6) . . . . ? C209 C210 C211 N203 174.3(5) . . . . ? N202 C210 C211 C212 175.0(5) . . . . ? C209 C210 C211 C212 -7.1(8) . . . . ? N203 C211 C212 C213 0.1(8) . . . . ? C210 C211 C212 C213 -178.4(5) . . . . ? C211 C212 C213 C214 -1.4(9) . . . . ? C212 C213 C214 C215 1.8(9) . . . . ? C211 N203 C215 C214 -0.3(8) . . . . ? Ru2 N203 C215 C214 175.7(4) . . . . ? C213 C214 C215 N203 -1.0(9) . . . . ? C207 C208 C216 C217 13.3(8) . . . . ? C209 C208 C216 C217 -166.0(5) . . . . ? C207 C208 C216 C221 -166.6(5) . . . . ? C209 C208 C216 C221 14.2(8) . . . . ? C221 C216 C217 C218 1.7(9) . . . . ? C208 C216 C217 C218 -178.1(5) . . . . ? C216 C217 C218 C219 -0.9(10) . . . . ? C217 C218 C219 C220 0.2(10) . . . . ? C218 C219 C220 C221 -0.3(10) . . . . ? C219 C220 C221 C216 1.2(10) . . . . ? C217 C216 C221 C220 -1.9(9) . . . . ? C208 C216 C221 C220 178.0(5) . . . . ? C226 N204 C222 C223 1.3(8) . . . . ? Ru2 N204 C222 C223 -178.5(4) . . . . ? N204 C222 C223 C224 -0.1(8) . . . . ? C222 C223 C224 C225 -0.7(8) . . . . ? C223 C224 C225 C226 0.3(9) . . . . ? C224 C225 C226 N204 0.9(8) . . . . ? C224 C225 C226 C227 -179.5(5) . . . . ? C222 N204 C226 C225 -1.7(7) . . . . ? Ru2 N204 C226 C225 178.1(4) . . . . ? C222 N204 C226 C227 178.7(5) . . . . ? Ru2 N204 C226 C227 -1.6(6) . . . . ? C231 N205 C227 C228 0.4(8) . . . . ? Ru2 N205 C227 C228 -174.5(4) . . . . ? C231 N205 C227 C226 178.9(4) . . . . ? Ru2 N205 C227 C226 4.1(6) . . . . ? C225 C226 C227 N205 178.9(5) . . . . ? N204 C226 C227 N205 -1.4(6) . . . . ? C225 C226 C227 C228 -2.7(9) . . . . ? N204 C226 C227 C228 177.0(5) . . . . ? N205 C227 C228 C229 0.7(8) . . . . ? C226 C227 C228 C229 -177.6(5) . . . . ? C227 C228 C229 C230 -1.2(8) . . . . ? C227 C228 C229 C237 177.9(5) . . . . ? C228 C229 C230 C231 0.5(8) . . . . ? C237 C229 C230 C231 -178.5(5) . . . . ? C227 N205 C231 C230 -1.1(8) . . . . ? Ru2 N205 C231 C230 173.8(4) . . . . ? C227 N205 C231 C232 -178.7(4) . . . . ? Ru2 N205 C231 C232 -3.8(6) . . . . ? C229 C230 C231 N205 0.6(8) . . . . ? C229 C230 C231 C232 177.9(5) . . . . ? C236 N206 C232 C233 -1.0(7) . . . . ? Ru2 N206 C232 C233 177.6(4) . . . . ? C236 N206 C232 C231 178.4(4) . . . . ? Ru2 N206 C232 C231 -3.1(5) . . . . ? N205 C231 C232 N206 4.4(6) . . . . ? C230 C231 C232 N206 -173.1(5) . . . . ? N205 C231 C232 C233 -176.2(5) . . . . ? C230 C231 C232 C233 6.3(9) . . . . ? N206 C232 C233 C234 1.1(8) . . . . ? C231 C232 C233 C234 -178.2(5) . . . . ? C232 C233 C234 C235 -0.1(9) . . . . ? C233 C234 C235 C236 -1.0(8) . . . . ? C232 N206 C236 C235 -0.2(8) . . . . ? Ru2 N206 C236 C235 -178.5(4) . . . . ? C234 C235 C236 N206 1.1(8) . . . . ? C230 C229 C237 C238 156.6(6) . . . . ? C228 C229 C237 C238 -22.4(9) . . . . ? C230 C229 C237 C242 -22.3(8) . . . . ? C228 C229 C237 C242 158.7(6) . . . . ? C242 C237 C238 C239 -1.5(11) . . . . ? C229 C237 C238 C239 179.6(7) . . . . ? C237 C238 C239 C240 1.3(12) . . . . ? C238 C239 C240 C241 -0.3(12) . . . . ? C239 C240 C241 C242 -0.5(11) . . . . ? C240 C241 C242 C237 0.3(10) . . . . ? C238 C237 C242 C241 0.7(10) . . . . ? C229 C237 C242 C241 179.6(6) . . . . ? _diffrn_measured_fraction_theta_max 0.901 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 2.194 _refine_diff_density_min -1.077 _refine_diff_density_rms 0.136 data_3 _database_code_depnum_ccdc_archive 'CCDC 762702' #TrackingRef 'C003035J_3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ;C42 H30 N6 Fe1, 1(O4 S1), 0.5(C4 H10 O1), 7.5(H2 O1) ; _chemical_formula_sum 'C44 H50 Fe N6 O12 S' _chemical_formula_weight 942.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1)/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.8745(17) _cell_length_b 22.564(4) _cell_length_c 19.080(3) _cell_angle_alpha 90.00 _cell_angle_beta 104.691(3) _cell_angle_gamma 90.00 _cell_volume 4528.5(12) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 907 _cell_measurement_theta_min 2.5040 _cell_measurement_theta_max 27.135 _exptl_crystal_description prism _exptl_crystal_colour 'dark purple' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.383 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1976 _exptl_absorpt_coefficient_mu 0.448 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.74798 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Brucker SMART 1000 CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 176 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.19 _diffrn_reflns_number 38161 _diffrn_reflns_av_R_equivalents 0.0666 _diffrn_reflns_av_sigmaI/netI 0.0590 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 28.28 _reflns_number_total 10660 _reflns_number_gt 6914 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker,1995)' _computing_cell_refinement 'SAINT (Bruker,1995)' _computing_data_reduction 'SAINT and XPREP (Bruker, 1995)' _computing_structure_solution 'SIR97 (Altomare, et. al. 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ;ORTEPIII (Farrugia, 1997) WINGX-32 (Farrugia, 1999) ; _computing_publication_material 'enCIFer 1.0 (CCDC, 2003)' _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^)+(0.0500P)^2^+20.0000P] 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 10660 _refine_ls_number_parameters 614 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.1133 _refine_ls_R_factor_gt 0.0668 _refine_ls_wR_factor_ref 0.1844 _refine_ls_wR_factor_gt 0.1573 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.001 _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 Fe1 Fe 0.77817(5) 0.24766(2) 0.00795(3) 0.01395(13) Uani 1 1 d . . . S1 S 0.68635(9) -0.04488(4) -0.20010(5) 0.0201(2) Uani 1 1 d . . . O1 O 0.6047(3) -0.09270(15) -0.2359(2) 0.0431(9) Uani 1 1 d . . . O2 O 0.7802(3) -0.03122(18) -0.2407(2) 0.0501(10) Uani 1 1 d . . . O3 O 0.7516(3) -0.06182(16) -0.12484(16) 0.0367(8) Uani 1 1 d . . . O4 O 0.6077(3) 0.00900(14) -0.19875(18) 0.0368(8) Uani 1 1 d . . . N1 N 0.7956(3) 0.30901(14) -0.06285(17) 0.0167(6) Uani 1 1 d . . . N2 N 0.6091(3) 0.24985(14) -0.04787(16) 0.0160(6) Uani 1 1 d . . . N3 N 0.7050(3) 0.18513(14) 0.05739(16) 0.0158(6) Uani 1 1 d . . . N4 N 0.7609(3) 0.31131(14) 0.07607(17) 0.0177(7) Uani 1 1 d . . . N5 N 0.9480(3) 0.25096(14) 0.06385(16) 0.0150(6) Uani 1 1 d . . . N6 N 0.8512(3) 0.18409(14) -0.04000(16) 0.0152(6) Uani 1 1 d . . . C1 C 0.9023(4) 0.33781(18) -0.0667(2) 0.0204(8) Uani 1 1 d . . . H1 H 0.9809 0.3262 -0.0350 0.025 Uiso 1 1 calc R . . C2 C 0.9019(4) 0.38384(19) -0.1151(2) 0.0235(9) Uani 1 1 d . . . H2 H 0.9789 0.4030 -0.1168 0.028 Uiso 1 1 calc R . . C3 C 0.7876(4) 0.40136(19) -0.1607(2) 0.0235(9) Uani 1 1 d . . . H3 H 0.7851 0.4334 -0.1934 0.028 Uiso 1 1 calc R . . C4 C 0.6763(4) 0.37181(18) -0.1586(2) 0.0210(8) Uani 1 1 d . . . H4 H 0.5971 0.3830 -0.1900 0.025 Uiso 1 1 calc R . . C5 C 0.6834(3) 0.32575(17) -0.1097(2) 0.0174(8) Uani 1 1 d . . . C6 C 0.5742(3) 0.29074(16) -0.10137(19) 0.0158(7) Uani 1 1 d . . . C7 C 0.4485(3) 0.29621(17) -0.1408(2) 0.0168(7) Uani 1 1 d . . . H7 H 0.4257 0.3247 -0.1786 0.020 Uiso 1 1 calc R . . C8 C 0.3553(3) 0.25942(17) -0.1246(2) 0.0167(7) Uani 1 1 d . . . C9 C 0.3940(3) 0.21818(17) -0.0686(2) 0.0184(8) Uani 1 1 d . . . H9 H 0.3330 0.1928 -0.0562 0.022 Uiso 1 1 calc R . . C10 C 0.5204(3) 0.21424(16) -0.0311(2) 0.0156(7) Uani 1 1 d . . . C11 C 0.5780(3) 0.17473(17) 0.02973(19) 0.0152(7) Uani 1 1 d . . . C12 C 0.5143(4) 0.12988(17) 0.0559(2) 0.0186(8) Uani 1 1 d . . . H12 H 0.4257 0.1243 0.0364 0.022 Uiso 1 1 calc R . . C13 C 0.5815(4) 0.09330(18) 0.1108(2) 0.0211(8) Uani 1 1 d . . . H13 H 0.5398 0.0624 0.1296 0.025 Uiso 1 1 calc R . . C14 C 0.7110(4) 0.10277(18) 0.1377(2) 0.0223(8) Uani 1 1 d . . . H14 H 0.7596 0.0779 0.1746 0.027 Uiso 1 1 calc R . . C15 C 0.7686(4) 0.14876(17) 0.1103(2) 0.0182(8) Uani 1 1 d . . . H15 H 0.8571 0.1550 0.1296 0.022 Uiso 1 1 calc R . . C16 C 0.2190(3) 0.26558(17) -0.1640(2) 0.0171(8) Uani 1 1 d . . . C17 C 0.1735(4) 0.31688(18) -0.2026(2) 0.0221(8) Uani 1 1 d . . . H17 H 0.2310 0.3479 -0.2057 0.027 Uiso 1 1 calc R . . C18 C 0.0446(4) 0.32335(19) -0.2367(2) 0.0238(9) Uani 1 1 d . . . H18 H 0.0149 0.3584 -0.2632 0.029 Uiso 1 1 calc R . . C19 C -0.0403(4) 0.27850(19) -0.2317(2) 0.0235(9) Uani 1 1 d . . . H19 H -0.1285 0.2832 -0.2538 0.028 Uiso 1 1 calc R . . C20 C 0.0037(4) 0.22692(19) -0.1946(2) 0.0215(8) Uani 1 1 d . . . H20 H -0.0544 0.1961 -0.1916 0.026 Uiso 1 1 calc R . . C21 C 0.1329(4) 0.21983(18) -0.1614(2) 0.0207(8) Uani 1 1 d . . . H21 H 0.1627 0.1839 -0.1371 0.025 Uiso 1 1 calc R . . C22 C 0.6544(4) 0.34090(18) 0.0789(2) 0.0203(8) Uani 1 1 d . . . H22 H 0.5755 0.3285 0.0482 0.024 Uiso 1 1 calc R . . C23 C 0.6551(4) 0.38826(19) 0.1244(2) 0.0240(9) Uani 1 1 d . . . H23 H 0.5781 0.4081 0.1245 0.029 Uiso 1 1 calc R . . C24 C 0.7692(4) 0.40704(19) 0.1703(2) 0.0242(9) Uani 1 1 d . . . H24 H 0.7715 0.4396 0.2022 0.029 Uiso 1 1 calc R . . C25 C 0.8796(4) 0.37687(18) 0.1683(2) 0.0222(8) Uani 1 1 d . . . H25 H 0.9591 0.3888 0.1988 0.027 Uiso 1 1 calc R . . C26 C 0.8731(3) 0.32913(17) 0.1213(2) 0.0168(7) Uani 1 1 d . . . C27 C 0.9835(3) 0.29390(16) 0.1147(2) 0.0159(7) Uani 1 1 d . . . C28 C 1.1096(3) 0.30091(17) 0.1524(2) 0.0172(8) Uani 1 1 d . . . H28 H 1.1331 0.3313 0.1878 0.021 Uiso 1 1 calc R . . C29 C 1.2025(3) 0.26291(17) 0.1380(2) 0.0176(8) Uani 1 1 d . . . C30 C 1.1631(3) 0.21888(17) 0.0851(2) 0.0182(8) Uani 1 1 d . . . H30 H 1.2235 0.1923 0.0744 0.022 Uiso 1 1 calc R . . C31 C 1.0359(3) 0.21419(17) 0.0486(2) 0.0163(7) Uani 1 1 d . . . C32 C 0.9781(3) 0.17334(17) -0.0109(2) 0.0163(7) Uani 1 1 d . . . C33 C 1.0416(4) 0.12810(17) -0.0362(2) 0.0195(8) Uani 1 1 d . . . H33 H 1.1298 0.1220 -0.0157 0.023 Uiso 1 1 calc R . . C34 C 0.9754(4) 0.09182(18) -0.0917(2) 0.0223(8) Uani 1 1 d . . . H34 H 1.0175 0.0606 -0.1097 0.027 Uiso 1 1 calc R . . C35 C 0.8458(4) 0.10201(18) -0.1206(2) 0.0207(8) Uani 1 1 d . . . H35 H 0.7980 0.0778 -0.1586 0.025 Uiso 1 1 calc R . . C36 C 0.7879(4) 0.14822(17) -0.0928(2) 0.0181(8) Uani 1 1 d . . . H36 H 0.6994 0.1546 -0.1121 0.022 Uiso 1 1 calc R . . C37 C 1.3393(3) 0.27047(17) 0.1759(2) 0.0173(7) Uani 1 1 d . . . C38 C 1.3849(4) 0.32355(18) 0.2099(2) 0.0235(9) Uani 1 1 d . . . H38 H 1.3274 0.3551 0.2103 0.028 Uiso 1 1 calc R . . C39 C 1.5133(4) 0.3311(2) 0.2432(2) 0.0272(9) Uani 1 1 d . . . H39 H 1.5427 0.3674 0.2666 0.033 Uiso 1 1 calc R . . C40 C 1.5984(4) 0.28549(19) 0.2421(2) 0.0232(9) Uani 1 1 d . . . H40 H 1.6864 0.2907 0.2641 0.028 Uiso 1 1 calc R . . C41 C 1.5542(4) 0.23254(19) 0.2089(2) 0.0221(8) Uani 1 1 d . . . H41 H 1.6124 0.2013 0.2082 0.026 Uiso 1 1 calc R . . C42 C 1.4261(3) 0.22432(18) 0.1766(2) 0.0188(8) Uani 1 1 d . . . H42 H 1.3970 0.1873 0.1550 0.023 Uiso 1 1 calc R . . O5 O 0.4530(3) -0.06481(15) 0.08637(18) 0.0338(7) Uani 1 1 d D . . H51 H 0.388(4) -0.050(2) 0.0452(15) 0.041 Uiso 1 1 d D . . H52 H 0.437(4) -0.047(2) 0.1296(14) 0.041 Uiso 1 1 d D . . O6 O 0.7069(3) -0.07908(14) 0.09346(18) 0.0317(7) Uani 1 1 d D . . H61 H 0.621(2) -0.077(2) 0.099(3) 0.038 Uiso 1 1 d D . . H62 H 0.725(4) -0.0432(14) 0.069(2) 0.038 Uiso 1 1 d D . . O7 O 0.7687(3) 0.00503(15) 0.00181(17) 0.0312(7) Uani 1 1 d D . . H71 H 0.845(3) 0.0258(19) 0.024(2) 0.037 Uiso 1 1 d D . . H72 H 0.775(4) -0.0158(19) -0.0409(17) 0.037 Uiso 1 1 d D . . O8 O 1.0295(3) -0.03124(14) -0.2408(2) 0.0358(8) Uani 1 1 d D . . H81 H 0.941(2) -0.0254(19) -0.244(3) 0.043 Uiso 1 1 d D . . H82 H 1.069(4) 0.0072(13) -0.243(3) 0.043 Uiso 1 1 d D . . O9 O 1.1750(3) 0.07038(16) -0.23964(19) 0.0376(8) Uani 1 1 d D . . H91 H 1.209(4) 0.066(2) -0.1866(10) 0.045 Uiso 1 1 d D . . H92 H 1.236(4) 0.052(2) -0.261(2) 0.045 Uiso 1 1 d D . . O10 O 1.3737(4) 0.02300(18) -0.2878(2) 0.0588(12) Uani 1 1 d D . . H101 H 1.455(3) 0.021(3) -0.252(2) 0.071 Uiso 1 1 d D . . H102 H 1.389(5) 0.015(3) -0.3350(15) 0.071 Uiso 1 1 d D . . O11 O 0.9804(3) 0.05989(15) 0.09592(17) 0.0323(7) Uani 1 1 d D . . H111 H 1.073(2) 0.063(2) 0.104(2) 0.039 Uiso 1 1 d D . . H112 H 0.965(4) 0.047(2) 0.1422(16) 0.039 Uiso 1 1 d D . . O12 O 1.4100(11) 0.0106(5) -0.4184(6) 0.0523(11) Uiso 0.35 1 d P A 1 O13 O 1.311(3) -0.0024(13) -0.4829(14) 0.0523(11) Uiso 0.15 1 d P B 2 O14 O 1.1773(8) 0.0439(4) -0.4657(4) 0.0523(11) Uiso 0.50 1 d P C 3 C43 C 1.2872(12) 0.1207(5) -0.4992(7) 0.0523(11) Uiso 0.50 1 d P C 3 H43A H 1.3011 0.1321 -0.4482 0.078 Uiso 0.50 1 calc PR C 3 H43B H 1.2069 0.1377 -0.5274 0.078 Uiso 0.50 1 calc PR C 3 H43C H 1.3574 0.1356 -0.5179 0.078 Uiso 0.50 1 calc PR C 3 C44 C 1.2821(12) 0.0622(6) -0.5047(7) 0.0523(11) Uiso 0.50 1 d P C 3 H44 H 1.3647 0.0468 -0.4744 0.063 Uiso 0.50 1 calc PR C 3 C45 C 1.2705(11) 0.0425(6) -0.5703(6) 0.0523(11) Uiso 0.50 1 d P C 3 H45A H 1.1915 0.0593 -0.6018 0.063 Uiso 0.50 1 calc PR C 3 H45B H 1.2594 -0.0010 -0.5697 0.063 Uiso 0.50 1 calc PR C 3 C46 C 1.3753(11) 0.0553(6) -0.6037(6) 0.0523(11) Uiso 0.50 1 d P C 3 H46A H 1.3558 0.0385 -0.6526 0.078 Uiso 0.50 1 calc PR C 3 H46B H 1.4540 0.0377 -0.5744 0.078 Uiso 0.50 1 calc PR C 3 H46C H 1.3860 0.0983 -0.6064 0.078 Uiso 0.50 1 calc PR C 3 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 Fe1 0.0106(2) 0.0145(3) 0.0156(2) -0.0001(2) 0.00099(18) 0.0004(2) S1 0.0168(4) 0.0192(5) 0.0240(5) -0.0021(4) 0.0044(4) -0.0004(4) O1 0.0365(19) 0.0278(18) 0.056(2) -0.0163(16) -0.0047(17) -0.0065(15) O2 0.0307(18) 0.066(3) 0.062(2) 0.035(2) 0.0254(17) 0.0116(17) O3 0.0366(18) 0.046(2) 0.0241(16) -0.0002(15) 0.0017(14) 0.0109(16) O4 0.0318(17) 0.0305(18) 0.0399(18) -0.0155(15) -0.0058(14) 0.0119(14) N1 0.0134(14) 0.0185(16) 0.0176(15) 0.0002(13) 0.0025(12) 0.0010(12) N2 0.0165(15) 0.0151(15) 0.0174(14) -0.0015(13) 0.0060(12) -0.0005(13) N3 0.0136(14) 0.0175(16) 0.0147(14) -0.0018(12) 0.0008(12) 0.0014(12) N4 0.0147(15) 0.0188(17) 0.0184(15) 0.0013(13) 0.0020(12) 0.0019(13) N5 0.0122(14) 0.0165(15) 0.0162(14) -0.0003(13) 0.0030(11) -0.0004(12) N6 0.0129(14) 0.0149(16) 0.0172(15) 0.0020(12) 0.0026(12) -0.0001(12) C1 0.0147(17) 0.023(2) 0.0233(19) -0.0004(16) 0.0035(15) -0.0047(15) C2 0.021(2) 0.026(2) 0.024(2) -0.0020(17) 0.0079(16) -0.0064(16) C3 0.026(2) 0.021(2) 0.024(2) 0.0055(17) 0.0067(17) -0.0007(16) C4 0.0208(19) 0.021(2) 0.0199(19) 0.0021(16) 0.0025(15) -0.0011(16) C5 0.0147(17) 0.0190(19) 0.0179(18) -0.0031(15) 0.0028(14) 0.0001(14) C6 0.0152(17) 0.0153(18) 0.0162(17) 0.0005(14) 0.0026(14) 0.0003(14) C7 0.0167(18) 0.0170(19) 0.0161(17) 0.0023(15) 0.0029(14) 0.0016(14) C8 0.0134(17) 0.0169(19) 0.0183(17) -0.0008(15) 0.0015(14) 0.0012(14) C9 0.0133(17) 0.020(2) 0.0216(19) 0.0037(16) 0.0038(15) -0.0018(14) C10 0.0137(17) 0.0152(18) 0.0175(17) -0.0005(15) 0.0030(14) -0.0025(14) C11 0.0146(17) 0.0166(18) 0.0142(16) -0.0008(14) 0.0033(14) 0.0034(14) C12 0.0162(18) 0.0195(19) 0.0192(18) -0.0008(15) 0.0028(15) -0.0011(15) C13 0.023(2) 0.020(2) 0.0207(19) 0.0028(16) 0.0062(16) 0.0006(16) C14 0.025(2) 0.024(2) 0.0169(18) 0.0051(16) 0.0035(16) 0.0073(16) C15 0.0178(18) 0.0185(19) 0.0158(17) -0.0001(15) -0.0001(14) 0.0019(15) C16 0.0146(17) 0.020(2) 0.0154(17) -0.0011(14) 0.0019(14) -0.0004(14) C17 0.0162(18) 0.023(2) 0.025(2) 0.0023(17) -0.0002(15) -0.0021(15) C18 0.0189(19) 0.021(2) 0.028(2) 0.0031(17) 0.0000(16) 0.0034(16) C19 0.0118(17) 0.030(2) 0.025(2) 0.0027(18) -0.0013(15) 0.0033(16) C20 0.0146(18) 0.026(2) 0.0229(19) 0.0034(17) 0.0031(15) -0.0019(15) C21 0.0165(18) 0.022(2) 0.0222(19) 0.0040(16) 0.0019(15) -0.0008(15) C22 0.0132(17) 0.021(2) 0.026(2) 0.0010(16) 0.0041(15) 0.0020(15) C23 0.0192(19) 0.024(2) 0.029(2) 0.0012(17) 0.0072(17) 0.0068(16) C24 0.026(2) 0.021(2) 0.025(2) -0.0048(17) 0.0064(17) 0.0041(17) C25 0.0176(18) 0.023(2) 0.024(2) -0.0015(17) 0.0010(16) 0.0021(16) C26 0.0140(17) 0.0171(19) 0.0182(18) 0.0000(15) 0.0016(14) 0.0002(14) C27 0.0156(17) 0.0148(18) 0.0169(17) 0.0015(14) 0.0036(14) 0.0010(14) C28 0.0161(17) 0.0170(19) 0.0178(18) -0.0027(15) 0.0028(14) -0.0009(14) C29 0.0143(17) 0.019(2) 0.0183(18) 0.0024(15) 0.0014(14) 0.0009(14) C30 0.0142(17) 0.019(2) 0.0204(18) -0.0022(16) 0.0026(15) 0.0022(14) C31 0.0145(17) 0.0163(18) 0.0168(17) 0.0000(15) 0.0019(14) 0.0008(14) C32 0.0127(16) 0.0164(18) 0.0193(18) 0.0002(15) 0.0032(14) -0.0016(14) C33 0.0167(18) 0.020(2) 0.0221(19) -0.0004(16) 0.0046(15) 0.0018(15) C34 0.026(2) 0.017(2) 0.025(2) -0.0023(16) 0.0073(17) 0.0013(16) C35 0.0226(19) 0.0176(19) 0.0208(19) -0.0038(16) 0.0032(16) -0.0055(15) C36 0.0178(18) 0.0187(19) 0.0158(17) 0.0018(15) 0.0004(14) -0.0031(15) C37 0.0147(17) 0.0183(19) 0.0169(17) 0.0008(15) 0.0004(14) 0.0008(14) C38 0.0163(18) 0.021(2) 0.032(2) -0.0050(17) 0.0033(16) 0.0040(15) C39 0.019(2) 0.029(2) 0.029(2) -0.0073(19) -0.0013(17) -0.0028(17) C40 0.0120(17) 0.031(2) 0.025(2) -0.0025(18) 0.0007(15) 0.0014(16) C41 0.0148(18) 0.027(2) 0.0231(19) -0.0013(17) 0.0028(15) 0.0041(15) C42 0.0151(17) 0.021(2) 0.0191(18) -0.0020(16) 0.0021(15) 0.0006(15) O5 0.0247(16) 0.041(2) 0.0363(18) -0.0056(15) 0.0084(14) 0.0028(14) O6 0.0206(15) 0.0318(18) 0.0416(18) 0.0055(15) 0.0058(14) 0.0005(13) O7 0.0297(16) 0.0368(18) 0.0270(16) -0.0010(14) 0.0068(13) -0.0013(14) O8 0.0253(16) 0.0279(18) 0.056(2) 0.0044(16) 0.0133(16) 0.0016(13) O9 0.0286(17) 0.0363(19) 0.0416(19) 0.0115(16) -0.0026(15) -0.0046(14) O10 0.039(2) 0.045(2) 0.072(3) -0.015(2) -0.024(2) 0.0119(18) O11 0.0266(16) 0.0357(19) 0.0333(17) 0.0025(15) 0.0054(13) 0.0044(14) _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 Fe1 N2 1.877(3) . ? Fe1 N5 1.885(3) . ? Fe1 N6 1.973(3) . ? Fe1 N3 1.974(3) . ? Fe1 N1 1.977(3) . ? Fe1 N4 1.978(3) . ? S1 O1 1.453(3) . ? S1 O2 1.462(3) . ? S1 O3 1.481(3) . ? S1 O4 1.490(3) . ? N1 C1 1.348(5) . ? N1 C5 1.370(5) . ? N2 C10 1.355(5) . ? N2 C6 1.357(5) . ? N3 C15 1.347(5) . ? N3 C11 1.368(5) . ? N4 C22 1.351(5) . ? N4 C26 1.364(5) . ? N5 C31 1.352(5) . ? N5 C27 1.356(5) . ? N6 C36 1.338(5) . ? N6 C32 1.372(4) . ? C1 C2 1.389(6) . ? C1 H1 0.9500 . ? C2 C3 1.382(6) . ? C2 H2 0.9500 . ? C3 C4 1.392(6) . ? C3 H3 0.9500 . ? C4 C5 1.385(5) . ? C4 H4 0.9500 . ? C5 C6 1.468(5) . ? C6 C7 1.388(5) . ? C7 C8 1.404(5) . ? C7 H7 0.9500 . ? C8 C9 1.399(5) . ? C8 C16 1.489(5) . ? C9 C10 1.382(5) . ? C9 H9 0.9500 . ? C10 C11 1.472(5) . ? C11 C12 1.388(5) . ? C12 C13 1.387(5) . ? C12 H12 0.9500 . ? C13 C14 1.387(6) . ? C13 H13 0.9500 . ? C14 C15 1.382(6) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C17 1.394(5) . ? C16 C21 1.402(5) . ? C17 C18 1.395(5) . ? C17 H17 0.9500 . ? C18 C19 1.389(6) . ? C18 H18 0.9500 . ? C19 C20 1.383(6) . ? C19 H19 0.9500 . ? C20 C21 1.397(5) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.375(6) . ? C22 H22 0.9500 . ? C23 C24 1.390(6) . ? C23 H23 0.9500 . ? C24 C25 1.389(5) . ? C24 H24 0.9500 . ? C25 C26 1.391(5) . ? C25 H25 0.9500 . ? C26 C27 1.472(5) . ? C27 C28 1.387(5) . ? C28 C29 1.404(5) . ? C28 H28 0.9500 . ? C29 C30 1.403(5) . ? C29 C37 1.490(5) . ? C30 C31 1.386(5) . ? C30 H30 0.9500 . ? C31 C32 1.474(5) . ? C32 C33 1.386(5) . ? C33 C34 1.386(5) . ? C33 H33 0.9500 . ? C34 C35 1.396(6) . ? C34 H34 0.9500 . ? C35 C36 1.391(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.392(5) . ? C37 C42 1.404(5) . ? C38 C39 1.389(5) . ? C38 H38 0.9500 . ? C39 C40 1.387(6) . ? C39 H39 0.9500 . ? C40 C41 1.380(6) . ? C40 H40 0.9500 . ? C41 C42 1.384(5) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? O5 H51 0.976(19) . ? O5 H52 0.972(19) . ? O6 H61 0.966(18) . ? O6 H62 0.976(18) . ? O7 H71 0.957(18) . ? O7 H72 0.959(18) . ? O8 H81 0.960(19) . ? O8 H82 0.974(19) . ? O9 H91 0.990(19) . ? O9 H92 0.961(19) . ? O10 H101 0.975(19) . ? O10 H102 0.973(19) . ? O11 H111 0.978(18) . ? O11 H112 0.982(18) . ? O14 C44 1.566(14) . ? C43 C44 1.323(16) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.304(16) . ? C44 H44 1.0000 . ? C45 C46 1.469(16) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 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 N2 Fe1 N5 176.23(14) . . ? N2 Fe1 N6 101.98(13) . . ? N5 Fe1 N6 80.75(13) . . ? N2 Fe1 N3 80.47(13) . . ? N5 Fe1 N3 102.34(13) . . ? N6 Fe1 N3 87.73(13) . . ? N2 Fe1 N1 81.00(13) . . ? N5 Fe1 N1 96.25(13) . . ? N6 Fe1 N1 94.16(13) . . ? N3 Fe1 N1 161.37(13) . . ? N2 Fe1 N4 96.40(13) . . ? N5 Fe1 N4 80.91(13) . . ? N6 Fe1 N4 161.62(13) . . ? N3 Fe1 N4 95.06(13) . . ? N1 Fe1 N4 88.97(13) . . ? O1 S1 O2 109.4(2) . . ? O1 S1 O3 110.5(2) . . ? O2 S1 O3 109.9(2) . . ? O1 S1 O4 109.22(19) . . ? O2 S1 O4 108.5(2) . . ? O3 S1 O4 109.24(19) . . ? C1 N1 C5 117.9(3) . . ? C1 N1 Fe1 127.4(3) . . ? C5 N1 Fe1 114.5(2) . . ? C10 N2 C6 120.0(3) . . ? C10 N2 Fe1 120.3(3) . . ? C6 N2 Fe1 119.5(2) . . ? C15 N3 C11 117.4(3) . . ? C15 N3 Fe1 126.9(3) . . ? C11 N3 Fe1 115.4(2) . . ? C22 N4 C26 117.9(3) . . ? C22 N4 Fe1 127.6(3) . . ? C26 N4 Fe1 114.3(2) . . ? C31 N5 C27 120.3(3) . . ? C31 N5 Fe1 119.9(2) . . ? C27 N5 Fe1 119.5(2) . . ? C36 N6 C32 118.1(3) . . ? C36 N6 Fe1 126.7(3) . . ? C32 N6 Fe1 115.0(2) . . ? N1 C1 C2 122.6(4) . . ? N1 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C3 C2 C1 118.9(4) . . ? C3 C2 H2 120.5 . . ? C1 C2 H2 120.5 . . ? C2 C3 C4 119.6(4) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C5 C4 C3 118.6(4) . . ? C5 C4 H4 120.7 . . ? C3 C4 H4 120.7 . . ? N1 C5 C4 122.3(3) . . ? N1 C5 C6 113.1(3) . . ? C4 C5 C6 124.6(3) . . ? N2 C6 C7 121.2(3) . . ? N2 C6 C5 111.5(3) . . ? C7 C6 C5 127.3(3) . . ? C6 C7 C8 119.6(3) . . ? C6 C7 H7 120.2 . . ? C8 C7 H7 120.2 . . ? C9 C8 C7 117.9(3) . . ? C9 C8 C16 121.0(3) . . ? C7 C8 C16 121.0(3) . . ? C10 C9 C8 120.3(3) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? N2 C10 C9 121.0(3) . . ? N2 C10 C11 111.0(3) . . ? C9 C10 C11 128.0(3) . . ? N3 C11 C12 122.2(3) . . ? N3 C11 C10 112.7(3) . . ? C12 C11 C10 125.0(3) . . ? C13 C12 C11 119.3(3) . . ? C13 C12 H12 120.3 . . ? C11 C12 H12 120.3 . . ? C12 C13 C14 118.6(4) . . ? C12 C13 H13 120.7 . . ? C14 C13 H13 120.7 . . ? C15 C14 C13 119.4(4) . . ? C15 C14 H14 120.3 . . ? C13 C14 H14 120.3 . . ? N3 C15 C14 123.0(4) . . ? N3 C15 H15 118.5 . . ? C14 C15 H15 118.5 . . ? C17 C16 C21 118.6(3) . . ? C17 C16 C8 121.3(3) . . ? C21 C16 C8 120.1(3) . . ? C16 C17 C18 120.9(4) . . ? C16 C17 H17 119.6 . . ? C18 C17 H17 119.6 . . ? C19 C18 C17 119.9(4) . . ? C19 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? C20 C19 C18 119.9(4) . . ? C20 C19 H19 120.1 . . ? C18 C19 H19 120.1 . . ? C19 C20 C21 120.4(4) . . ? C19 C20 H20 119.8 . . ? C21 C20 H20 119.8 . . ? C20 C21 C16 120.3(4) . . ? C20 C21 H21 119.9 . . ? C16 C21 H21 119.9 . . ? N4 C22 C23 122.8(4) . . ? N4 C22 H22 118.6 . . ? C23 C22 H22 118.6 . . ? C22 C23 C24 119.7(4) . . ? C22 C23 H23 120.1 . . ? C24 C23 H23 120.1 . . ? C25 C24 C23 118.2(4) . . ? C25 C24 H24 120.9 . . ? C23 C24 H24 120.9 . . ? C24 C25 C26 119.6(4) . . ? C24 C25 H25 120.2 . . ? C26 C25 H25 120.2 . . ? N4 C26 C25 121.8(3) . . ? N4 C26 C27 113.8(3) . . ? C25 C26 C27 124.3(3) . . ? N5 C27 C28 121.2(3) . . ? N5 C27 C26 110.9(3) . . ? C28 C27 C26 127.9(3) . . ? C27 C28 C29 119.6(3) . . ? C27 C28 H28 120.2 . . ? C29 C28 H28 120.2 . . ? C30 C29 C28 118.0(3) . . ? C30 C29 C37 121.0(3) . . ? C28 C29 C37 120.9(3) . . ? C31 C30 C29 120.0(3) . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? N5 C31 C30 121.0(3) . . ? N5 C31 C32 111.3(3) . . ? C30 C31 C32 127.7(3) . . ? N6 C32 C33 121.8(3) . . ? N6 C32 C31 112.9(3) . . ? C33 C32 C31 125.2(3) . . ? C32 C33 C34 119.6(4) . . ? C32 C33 H33 120.2 . . ? C34 C33 H33 120.2 . . ? C33 C34 C35 118.7(4) . . ? C33 C34 H34 120.6 . . ? C35 C34 H34 120.6 . . ? C36 C35 C34 118.8(4) . . ? C36 C35 H35 120.6 . . ? C34 C35 H35 120.6 . . ? N6 C36 C35 122.9(3) . . ? N6 C36 H36 118.5 . . ? C35 C36 H36 118.5 . . ? C38 C37 C42 118.3(3) . . ? C38 C37 C29 121.3(3) . . ? C42 C37 C29 120.4(3) . . ? C39 C38 C37 121.1(4) . . ? C39 C38 H38 119.5 . . ? C37 C38 H38 119.5 . . ? C40 C39 C38 120.0(4) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C41 C40 C39 119.5(4) . . ? C41 C40 H40 120.3 . . ? C39 C40 H40 120.3 . . ? C40 C41 C42 120.9(4) . . ? C40 C41 H41 119.5 . . ? C42 C41 H41 119.5 . . ? C41 C42 C37 120.2(4) . . ? C41 C42 H42 119.9 . . ? C37 C42 H42 119.9 . . ? H51 O5 H52 107(2) . . ? H61 O6 H62 109(2) . . ? H71 O7 H72 112(3) . . ? H81 O8 H82 109(3) . . ? H91 O9 H92 106(2) . . ? H101 O10 H102 108(3) . . ? H111 O11 H112 107(2) . . ? C44 C43 H43A 109.5 . . ? C44 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C44 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C45 C44 C43 114.1(12) . . ? C45 C44 O14 117.4(11) . . ? C43 C44 O14 104.3(10) . . ? C45 C44 H44 106.8 . . ? C43 C44 H44 106.8 . . ? O14 C44 H44 106.8 . . ? C44 C45 C46 116.9(11) . . ? C44 C45 H45A 108.1 . . ? C46 C45 H45A 108.1 . . ? C44 C45 H45B 108.1 . . ? C46 C45 H45B 108.1 . . ? H45A C45 H45B 107.3 . . ? 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 . . ? 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 N2 Fe1 N1 C1 -178.9(3) . . . . ? N5 Fe1 N1 C1 3.7(3) . . . . ? N6 Fe1 N1 C1 -77.4(3) . . . . ? N3 Fe1 N1 C1 -172.7(4) . . . . ? N4 Fe1 N1 C1 84.4(3) . . . . ? N2 Fe1 N1 C5 5.5(3) . . . . ? N5 Fe1 N1 C5 -171.9(3) . . . . ? N6 Fe1 N1 C5 106.9(3) . . . . ? N3 Fe1 N1 C5 11.7(6) . . . . ? N4 Fe1 N1 C5 -91.2(3) . . . . ? N5 Fe1 N2 C10 -136.1(19) . . . . ? N6 Fe1 N2 C10 87.9(3) . . . . ? N3 Fe1 N2 C10 2.3(3) . . . . ? N1 Fe1 N2 C10 -179.8(3) . . . . ? N4 Fe1 N2 C10 -91.8(3) . . . . ? N5 Fe1 N2 C6 38(2) . . . . ? N6 Fe1 N2 C6 -97.6(3) . . . . ? N3 Fe1 N2 C6 176.8(3) . . . . ? N1 Fe1 N2 C6 -5.2(3) . . . . ? N4 Fe1 N2 C6 82.7(3) . . . . ? N2 Fe1 N3 C15 173.4(3) . . . . ? N5 Fe1 N3 C15 -9.2(3) . . . . ? N6 Fe1 N3 C15 70.8(3) . . . . ? N1 Fe1 N3 C15 167.1(4) . . . . ? N4 Fe1 N3 C15 -91.0(3) . . . . ? N2 Fe1 N3 C11 -0.2(3) . . . . ? N5 Fe1 N3 C11 177.2(3) . . . . ? N6 Fe1 N3 C11 -102.7(3) . . . . ? N1 Fe1 N3 C11 -6.4(6) . . . . ? N4 Fe1 N3 C11 95.5(3) . . . . ? N2 Fe1 N4 C22 3.7(3) . . . . ? N5 Fe1 N4 C22 -179.0(3) . . . . ? N6 Fe1 N4 C22 -175.4(4) . . . . ? N3 Fe1 N4 C22 -77.3(3) . . . . ? N1 Fe1 N4 C22 84.5(3) . . . . ? N2 Fe1 N4 C26 -171.4(3) . . . . ? N5 Fe1 N4 C26 6.0(3) . . . . ? N6 Fe1 N4 C26 9.6(6) . . . . ? N3 Fe1 N4 C26 107.7(3) . . . . ? N1 Fe1 N4 C26 -90.5(3) . . . . ? N2 Fe1 N5 C31 -135.5(19) . . . . ? N6 Fe1 N5 C31 1.0(3) . . . . ? N3 Fe1 N5 C31 86.6(3) . . . . ? N1 Fe1 N5 C31 -92.2(3) . . . . ? N4 Fe1 N5 C31 179.9(3) . . . . ? N2 Fe1 N5 C27 38(2) . . . . ? N6 Fe1 N5 C27 174.9(3) . . . . ? N3 Fe1 N5 C27 -99.5(3) . . . . ? N1 Fe1 N5 C27 81.7(3) . . . . ? N4 Fe1 N5 C27 -6.2(3) . . . . ? N2 Fe1 N6 C36 -7.4(3) . . . . ? N5 Fe1 N6 C36 175.3(3) . . . . ? N3 Fe1 N6 C36 72.4(3) . . . . ? N1 Fe1 N6 C36 -89.0(3) . . . . ? N4 Fe1 N6 C36 171.7(4) . . . . ? N2 Fe1 N6 C32 178.6(3) . . . . ? N5 Fe1 N6 C32 1.2(3) . . . . ? N3 Fe1 N6 C32 -101.7(3) . . . . ? N1 Fe1 N6 C32 96.9(3) . . . . ? N4 Fe1 N6 C32 -2.4(6) . . . . ? C5 N1 C1 C2 1.0(6) . . . . ? Fe1 N1 C1 C2 -174.5(3) . . . . ? N1 C1 C2 C3 0.7(6) . . . . ? C1 C2 C3 C4 -1.6(6) . . . . ? C2 C3 C4 C5 0.8(6) . . . . ? C1 N1 C5 C4 -1.9(6) . . . . ? Fe1 N1 C5 C4 174.2(3) . . . . ? C1 N1 C5 C6 179.1(3) . . . . ? Fe1 N1 C5 C6 -4.9(4) . . . . ? C3 C4 C5 N1 1.0(6) . . . . ? C3 C4 C5 C6 179.9(4) . . . . ? C10 N2 C6 C7 -1.3(5) . . . . ? Fe1 N2 C6 C7 -175.9(3) . . . . ? C10 N2 C6 C5 178.4(3) . . . . ? Fe1 N2 C6 C5 3.9(4) . . . . ? N1 C5 C6 N2 0.9(5) . . . . ? C4 C5 C6 N2 -178.1(4) . . . . ? N1 C5 C6 C7 -179.3(4) . . . . ? C4 C5 C6 C7 1.6(6) . . . . ? N2 C6 C7 C8 0.9(6) . . . . ? C5 C6 C7 C8 -178.9(4) . . . . ? C6 C7 C8 C9 -0.1(5) . . . . ? C6 C7 C8 C16 177.8(3) . . . . ? C7 C8 C9 C10 -0.2(6) . . . . ? C16 C8 C9 C10 -178.1(3) . . . . ? C6 N2 C10 C9 1.0(5) . . . . ? Fe1 N2 C10 C9 175.5(3) . . . . ? C6 N2 C10 C11 -178.2(3) . . . . ? Fe1 N2 C10 C11 -3.6(4) . . . . ? C8 C9 C10 N2 -0.2(6) . . . . ? C8 C9 C10 C11 178.8(4) . . . . ? C15 N3 C11 C12 2.0(5) . . . . ? Fe1 N3 C11 C12 176.2(3) . . . . ? C15 N3 C11 C10 -175.8(3) . . . . ? Fe1 N3 C11 C10 -1.6(4) . . . . ? N2 C10 C11 N3 3.2(4) . . . . ? C9 C10 C11 N3 -175.9(4) . . . . ? N2 C10 C11 C12 -174.6(3) . . . . ? C9 C10 C11 C12 6.3(6) . . . . ? N3 C11 C12 C13 -1.5(6) . . . . ? C10 C11 C12 C13 176.1(4) . . . . ? C11 C12 C13 C14 -0.2(6) . . . . ? C12 C13 C14 C15 1.3(6) . . . . ? C11 N3 C15 C14 -0.9(5) . . . . ? Fe1 N3 C15 C14 -174.3(3) . . . . ? C13 C14 C15 N3 -0.8(6) . . . . ? C9 C8 C16 C17 159.6(4) . . . . ? C7 C8 C16 C17 -18.2(6) . . . . ? C9 C8 C16 C21 -19.0(6) . . . . ? C7 C8 C16 C21 163.2(4) . . . . ? C21 C16 C17 C18 1.5(6) . . . . ? C8 C16 C17 C18 -177.1(4) . . . . ? C16 C17 C18 C19 0.6(6) . . . . ? C17 C18 C19 C20 -1.7(6) . . . . ? C18 C19 C20 C21 0.6(6) . . . . ? C19 C20 C21 C16 1.6(6) . . . . ? C17 C16 C21 C20 -2.6(6) . . . . ? C8 C16 C21 C20 176.1(4) . . . . ? C26 N4 C22 C23 1.0(6) . . . . ? Fe1 N4 C22 C23 -173.9(3) . . . . ? N4 C22 C23 C24 -0.5(6) . . . . ? C22 C23 C24 C25 0.1(6) . . . . ? C23 C24 C25 C26 -0.4(6) . . . . ? C22 N4 C26 C25 -1.2(6) . . . . ? Fe1 N4 C26 C25 174.3(3) . . . . ? C22 N4 C26 C27 179.5(3) . . . . ? Fe1 N4 C26 C27 -4.9(4) . . . . ? C24 C25 C26 N4 0.9(6) . . . . ? C24 C25 C26 C27 -179.9(4) . . . . ? C31 N5 C27 C28 -0.5(5) . . . . ? Fe1 N5 C27 C28 -174.3(3) . . . . ? C31 N5 C27 C26 179.0(3) . . . . ? Fe1 N5 C27 C26 5.1(4) . . . . ? N4 C26 C27 N5 0.2(5) . . . . ? C25 C26 C27 N5 -179.1(4) . . . . ? N4 C26 C27 C28 179.6(4) . . . . ? C25 C26 C27 C28 0.4(6) . . . . ? N5 C27 C28 C29 -0.1(6) . . . . ? C26 C27 C28 C29 -179.5(4) . . . . ? C27 C28 C29 C30 0.1(6) . . . . ? C27 C28 C29 C37 178.1(3) . . . . ? C28 C29 C30 C31 0.5(6) . . . . ? C37 C29 C30 C31 -177.5(3) . . . . ? C27 N5 C31 C30 1.0(5) . . . . ? Fe1 N5 C31 C30 174.9(3) . . . . ? C27 N5 C31 C32 -176.7(3) . . . . ? Fe1 N5 C31 C32 -2.8(4) . . . . ? C29 C30 C31 N5 -1.1(6) . . . . ? C29 C30 C31 C32 176.3(4) . . . . ? C36 N6 C32 C33 2.1(5) . . . . ? Fe1 N6 C32 C33 176.7(3) . . . . ? C36 N6 C32 C31 -177.6(3) . . . . ? Fe1 N6 C32 C31 -3.0(4) . . . . ? N5 C31 C32 N6 3.7(5) . . . . ? C30 C31 C32 N6 -173.9(4) . . . . ? N5 C31 C32 C33 -176.0(4) . . . . ? C30 C31 C32 C33 6.5(6) . . . . ? N6 C32 C33 C34 -1.1(6) . . . . ? C31 C32 C33 C34 178.6(4) . . . . ? C32 C33 C34 C35 0.0(6) . . . . ? C33 C34 C35 C36 0.1(6) . . . . ? C32 N6 C36 C35 -2.0(5) . . . . ? Fe1 N6 C36 C35 -175.9(3) . . . . ? C34 C35 C36 N6 1.0(6) . . . . ? C30 C29 C37 C38 159.1(4) . . . . ? C28 C29 C37 C38 -18.8(6) . . . . ? C30 C29 C37 C42 -19.4(6) . . . . ? C28 C29 C37 C42 162.7(4) . . . . ? C42 C37 C38 C39 0.6(6) . . . . ? C29 C37 C38 C39 -177.9(4) . . . . ? C37 C38 C39 C40 0.8(7) . . . . ? C38 C39 C40 C41 -1.1(7) . . . . ? C39 C40 C41 C42 0.0(6) . . . . ? C40 C41 C42 C37 1.4(6) . . . . ? C38 C37 C42 C41 -1.7(6) . . . . ? C29 C37 C42 C41 176.9(4) . . . . ? C43 C44 C45 C46 63.1(17) . . . . ? O14 C44 C45 C46 -174.4(10) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O5 H51 O7 0.976(19) 1.99(3) 2.899(5) 155(4) 3_655 O5 H52 O4 0.972(19) 1.74(2) 2.709(5) 172(4) 3_655 O6 H61 O5 0.966(18) 1.80(2) 2.749(4) 166(4) . O6 H62 O7 0.976(18) 1.84(2) 2.776(5) 160(4) . O7 H71 O11 0.957(18) 1.90(2) 2.822(5) 161(4) . O7 H72 O3 0.959(18) 1.871(19) 2.814(5) 167(4) . O8 H81 O2 0.960(19) 1.77(2) 2.712(5) 166(4) . O8 H82 O9 0.974(19) 1.823(19) 2.783(5) 168(4) . O9 H91 O6 0.990(19) 1.80(2) 2.766(5) 163(5) 3_755 O9 H92 O10 0.961(19) 1.82(2) 2.768(6) 169(4) . O10 H101 O4 0.975(19) 1.73(2) 2.696(5) 170(5) 1_655 O11 H111 O3 0.978(18) 1.85(2) 2.826(5) 173(4) 3_755 O11 H112 O8 0.982(18) 1.90(2) 2.868(5) 167(4) 3_755 _diffrn_measured_fraction_theta_max 0.947 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.844 _refine_diff_density_min -1.953 _refine_diff_density_rms 0.115 data_4 _database_code_depnum_ccdc_archive 'CCDC 762703' #TrackingRef 'C003035J_4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ;1(C42 H30 N6 Ru1), 1(C14 H6 N2 O8 Ni1), 15(H2 O) ; _chemical_formula_sum 'C56 H66 N8 Ni O23 Ru' _chemical_formula_weight 1378.95 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.2954(11) _cell_length_b 29.813(3) _cell_length_c 20.198(2) _cell_angle_alpha 90.00 _cell_angle_beta 100.254(2) _cell_angle_gamma 90.00 _cell_volume 6100.3(11) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 989 _cell_measurement_theta_min 2.431 _cell_measurement_theta_max 26.772 _exptl_crystal_description multi-faced _exptl_crystal_colour red _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.29 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.501 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2856 _exptl_absorpt_coefficient_mu 0.643 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9253 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Brucker SMART 1000 CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 311 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.03 _diffrn_reflns_number 56288 _diffrn_reflns_av_R_equivalents 0.0527 _diffrn_reflns_av_sigmaI/netI 0.0499 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 28.31 _reflns_number_total 14597 _reflns_number_gt 10636 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker,1995)' _computing_cell_refinement 'SAINT (Bruker,1995)' _computing_data_reduction 'SAINT and XPREP (Bruker, 1995)' _computing_structure_solution 'SIR97 (Altomare, et. al. 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ;ORTEPIII (Farrugia, 1997) WINGX-32 (Farrugia, 1999) ; _computing_publication_material 'enCIFer 1.0 (CCDC, 2003)' _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^)+(0.0100P)^2^+16.0000P] 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 14597 _refine_ls_number_parameters 860 _refine_ls_number_restraints 33 _refine_ls_R_factor_all 0.0724 _refine_ls_R_factor_gt 0.0425 _refine_ls_wR_factor_ref 0.0968 _refine_ls_wR_factor_gt 0.0848 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6858(3) 0.30624(11) 0.33341(16) 0.0236(7) Uani 1 1 d . . . H1 H 0.7196 0.3033 0.3801 0.028 Uiso 1 1 calc R . . C2 C 0.7403(3) 0.33838(11) 0.29687(17) 0.0290(7) Uani 1 1 d . . . H2 H 0.8109 0.3568 0.3182 0.035 Uiso 1 1 calc R . . C3 C 0.6907(3) 0.34335(11) 0.22873(17) 0.0285(7) Uani 1 1 d . . . H3 H 0.7277 0.3646 0.2024 0.034 Uiso 1 1 calc R . . C4 C 0.5861(3) 0.31658(10) 0.20004(15) 0.0221(6) Uani 1 1 d . . . H4 H 0.5487 0.3200 0.1538 0.027 Uiso 1 1 calc R . . C5 C 0.5357(3) 0.28481(10) 0.23852(15) 0.0183(6) Uani 1 1 d . . . C6 C 0.4216(3) 0.25552(10) 0.21287(14) 0.0185(6) Uani 1 1 d . . . C7 C 0.3487(3) 0.25464(10) 0.14816(15) 0.0212(6) Uani 1 1 d . . . H7 H 0.3736 0.2730 0.1141 0.025 Uiso 1 1 calc R . . C8 C 0.2386(3) 0.22661(10) 0.13309(14) 0.0202(6) Uani 1 1 d . . . C9 C 0.2089(3) 0.19843(10) 0.18407(15) 0.0206(6) Uani 1 1 d . . . H9 H 0.1364 0.1783 0.1749 0.025 Uiso 1 1 calc R . . C10 C 0.2860(3) 0.20010(10) 0.24801(14) 0.0182(6) Uani 1 1 d . . . C11 C 0.2665(3) 0.17374(10) 0.30688(14) 0.0190(6) Uani 1 1 d . . . C12 C 0.1686(3) 0.14150(10) 0.30499(15) 0.0227(6) Uani 1 1 d . . . H12 H 0.1081 0.1359 0.2645 0.027 Uiso 1 1 calc R . . C13 C 0.1602(3) 0.11762(11) 0.36257(16) 0.0271(7) Uani 1 1 d . . . H13 H 0.0934 0.0956 0.3623 0.033 Uiso 1 1 calc R . . C14 C 0.2502(3) 0.12609(11) 0.42075(16) 0.0251(7) Uani 1 1 d . . . H14 H 0.2464 0.1097 0.4607 0.030 Uiso 1 1 calc R . . C15 C 0.3453(3) 0.15851(10) 0.42013(15) 0.0219(6) Uani 1 1 d . . . H15 H 0.4066 0.1641 0.4603 0.026 Uiso 1 1 calc R . . C16 C 0.1515(3) 0.22777(11) 0.06586(14) 0.0212(6) Uani 1 1 d . . . C17 C 0.1577(3) 0.26334(11) 0.02204(16) 0.0276(7) Uani 1 1 d . . . H17 H 0.2201 0.2866 0.0347 0.033 Uiso 1 1 calc R . . C18 C 0.0743(3) 0.26538(12) -0.03997(16) 0.0303(7) Uani 1 1 d . . . H18 H 0.0801 0.2900 -0.0692 0.036 Uiso 1 1 calc R . . C19 C -0.0169(3) 0.23183(13) -0.05939(16) 0.0310(8) Uani 1 1 d . . . H19 H -0.0737 0.2332 -0.1019 0.037 Uiso 1 1 calc R . . C20 C -0.0252(3) 0.19635(13) -0.01661(16) 0.0317(8) Uani 1 1 d . . . H20 H -0.0882 0.1733 -0.0296 0.038 Uiso 1 1 calc R . . C21 C 0.0583(3) 0.19421(12) 0.04535(16) 0.0276(7) Uani 1 1 d . . . H21 H 0.0520 0.1695 0.0743 0.033 Uiso 1 1 calc R . . C22 C 0.6322(3) 0.15288(11) 0.29441(15) 0.0232(7) Uani 1 1 d . . . H22 H 0.5728 0.1584 0.2535 0.028 Uiso 1 1 calc R . . C23 C 0.7192(3) 0.11735(11) 0.29716(16) 0.0267(7) Uani 1 1 d . . . H23 H 0.7199 0.0991 0.2587 0.032 Uiso 1 1 calc R . . C24 C 0.8054(3) 0.10869(11) 0.35683(16) 0.0260(7) Uani 1 1 d . . . H24 H 0.8647 0.0841 0.3602 0.031 Uiso 1 1 calc R . . C25 C 0.8031(3) 0.13660(10) 0.41125(15) 0.0231(7) Uani 1 1 d . . . H25 H 0.8623 0.1316 0.4523 0.028 Uiso 1 1 calc R . . C26 C 0.7145(3) 0.17186(10) 0.40579(14) 0.0196(6) Uani 1 1 d . . . C27 C 0.7020(3) 0.20253(10) 0.46159(14) 0.0185(6) Uani 1 1 d . . . C28 C 0.7814(3) 0.20352(10) 0.52488(15) 0.0207(6) Uani 1 1 d . . . H28 H 0.8513 0.1825 0.5359 0.025 Uiso 1 1 calc R . . C29 C 0.7585(3) 0.23549(10) 0.57247(14) 0.0192(6) Uani 1 1 d . . . C30 C 0.6512(3) 0.26492(10) 0.55417(15) 0.0212(6) Uani 1 1 d . . . H30 H 0.6312 0.2864 0.5856 0.025 Uiso 1 1 calc R . . C31 C 0.5747(3) 0.26264(10) 0.49032(14) 0.0187(6) Uani 1 1 d . . . C32 C 0.4610(3) 0.29117(10) 0.46361(14) 0.0187(6) Uani 1 1 d . . . C33 C 0.4134(3) 0.32503(11) 0.49961(16) 0.0254(7) Uani 1 1 d . . . H33 H 0.4552 0.3313 0.5445 0.030 Uiso 1 1 calc R . . C34 C 0.3040(3) 0.34984(12) 0.46990(18) 0.0310(8) Uani 1 1 d . . . H34 H 0.2695 0.3729 0.4942 0.037 Uiso 1 1 calc R . . C35 C 0.2463(3) 0.34015(11) 0.40419(17) 0.0275(7) Uani 1 1 d . . . H35 H 0.1713 0.3565 0.3828 0.033 Uiso 1 1 calc R . . C36 C 0.2986(3) 0.30660(10) 0.37011(16) 0.0225(6) Uani 1 1 d . . . H36 H 0.2596 0.3007 0.3247 0.027 Uiso 1 1 calc R . . C37 C 0.8441(3) 0.23859(10) 0.63995(14) 0.0198(6) Uani 1 1 d . . . C38 C 0.9405(3) 0.20657(11) 0.66096(16) 0.0287(7) Uani 1 1 d . . . H38 H 0.9531 0.1826 0.6317 0.034 Uiso 1 1 calc R . . C39 C 1.0191(3) 0.20931(11) 0.72454(17) 0.0299(8) Uani 1 1 d . . . H39 H 1.0844 0.1871 0.7384 0.036 Uiso 1 1 calc R . . C40 C 1.0027(3) 0.24394(11) 0.76743(15) 0.0254(7) Uani 1 1 d . . . H40 H 1.0565 0.2456 0.8108 0.031 Uiso 1 1 calc R . . C41 C 0.9085(3) 0.27588(12) 0.74717(16) 0.0325(8) Uani 1 1 d . . . H41 H 0.8968 0.2998 0.7766 0.039 Uiso 1 1 calc R . . C42 C 0.8299(3) 0.27354(12) 0.68379(16) 0.0311(8) Uani 1 1 d . . . H42 H 0.7655 0.2961 0.6702 0.037 Uiso 1 1 calc R . . C43 C 0.4338(3) -0.07681(11) 0.42972(15) 0.0237(7) Uani 1 1 d . . . C44 C 0.3734(3) -0.04977(10) 0.47968(15) 0.0206(6) Uani 1 1 d . . . C45 C 0.4207(3) -0.04604(11) 0.54820(15) 0.0251(7) Uani 1 1 d . . . H45 H 0.4957 -0.0627 0.5690 0.030 Uiso 1 1 calc R . . C46 C 0.3559(3) -0.01752(12) 0.58545(15) 0.0276(7) Uani 1 1 d . . . H46 H 0.3868 -0.0144 0.6324 0.033 Uiso 1 1 calc R . . C47 C 0.2459(3) 0.00658(11) 0.55469(15) 0.0236(7) Uani 1 1 d . . . H47 H 0.2009 0.0262 0.5800 0.028 Uiso 1 1 calc R . . C48 C 0.2038(3) 0.00111(10) 0.48623(14) 0.0187(6) Uani 1 1 d . . . C49 C 0.0884(3) 0.02477(10) 0.44238(14) 0.0193(6) Uani 1 1 d . . . C50 C 0.3345(3) 0.03925(12) 0.27404(16) 0.0268(7) Uani 1 1 d . . . C51 C 0.2414(3) 0.01053(11) 0.22454(14) 0.0205(6) Uani 1 1 d . . . C52 C 0.2161(3) 0.01564(12) 0.15502(16) 0.0303(8) Uani 1 1 d . . . H52 H 0.2552 0.0394 0.1340 0.036 Uiso 1 1 calc R . . C53 C 0.1323(4) -0.01482(13) 0.11732(16) 0.0343(8) Uani 1 1 d . . . H53 H 0.1175 -0.0132 0.0696 0.041 Uiso 1 1 calc R . . C54 C 0.0701(3) -0.04759(11) 0.14853(15) 0.0254(7) Uani 1 1 d . . . H54 H 0.0118 -0.0684 0.1230 0.030 Uiso 1 1 calc R . . C55 C 0.0952(3) -0.04929(10) 0.21828(15) 0.0191(6) Uani 1 1 d . . . C56 C 0.0271(3) -0.07947(10) 0.26141(15) 0.0199(6) Uani 1 1 d . . . N1 N 0.5875(2) 0.27929(8) 0.30540(12) 0.0177(5) Uani 1 1 d . . . N2 N 0.3888(2) 0.22888(8) 0.26163(11) 0.0171(5) Uani 1 1 d . . . N3 N 0.3547(2) 0.18250(8) 0.36485(12) 0.0183(5) Uani 1 1 d . . . N4 N 0.6280(2) 0.17995(8) 0.34692(12) 0.0184(5) Uani 1 1 d . . . N5 N 0.6014(2) 0.23211(8) 0.44538(11) 0.0169(5) Uani 1 1 d . . . N6 N 0.4028(2) 0.28186(8) 0.39857(12) 0.0188(5) Uani 1 1 d . . . N7 N 0.2675(2) -0.02617(8) 0.45108(12) 0.0186(5) Uani 1 1 d . . . N8 N 0.1819(2) -0.02149(8) 0.25383(11) 0.0177(5) Uani 1 1 d . . . O1 O 0.3821(2) -0.07041(8) 0.36784(10) 0.0244(5) Uani 1 1 d . . . O2 O 0.5265(2) -0.10228(9) 0.45095(12) 0.0371(6) Uani 1 1 d . . . O3 O 0.0705(2) 0.01428(7) 0.38012(10) 0.0217(4) Uani 1 1 d . . . O4 O 0.0225(2) 0.05245(7) 0.46799(11) 0.0254(5) Uani 1 1 d . . . O5 O 0.3379(2) 0.02950(8) 0.33535(10) 0.0266(5) Uani 1 1 d . . . O6 O 0.3999(3) 0.06909(10) 0.25189(12) 0.0470(7) Uani 1 1 d . . . O7 O 0.0750(2) -0.07945(7) 0.32352(10) 0.0224(5) Uani 1 1 d . . . O8 O -0.0706(2) -0.10138(7) 0.23263(11) 0.0264(5) Uani 1 1 d . . . Ni1 Ni 0.22028(4) -0.025831(13) 0.352473(18) 0.01852(9) Uani 1 1 d . . . Ru1 Ru 0.49393(2) 0.230845(8) 0.353723(11) 0.01605(6) Uani 1 1 d . . . O9 O 0.0256(2) 0.38598(8) 0.06766(11) 0.0284(5) Uani 1 1 d D . . H91 H -0.009(3) 0.3937(11) 0.1059(12) 0.034 Uiso 1 1 d D . . H92 H 0.021(3) 0.4093(9) 0.0359(13) 0.034 Uiso 1 1 d D . . O10 O 0.2833(2) 0.35462(8) 0.10003(12) 0.0308(5) Uani 1 1 d D . . H101 H 0.1997(19) 0.3692(11) 0.0859(17) 0.037 Uiso 1 1 d D . . H102 H 0.351(2) 0.3714(11) 0.0838(17) 0.037 Uiso 1 1 d D . . O11 O 0.3063(2) 0.36567(9) 0.23486(12) 0.0324(5) Uani 1 1 d D . . H111 H 0.304(3) 0.3619(12) 0.1880(10) 0.039 Uiso 1 1 d D . . H112 H 0.229(3) 0.3809(11) 0.2428(16) 0.039 Uiso 1 1 d D . . O12 O 0.4870(2) 0.43320(9) 0.24005(12) 0.0356(6) Uani 1 1 d D . . H121 H 0.527(3) 0.4332(12) 0.2015(14) 0.043 Uiso 1 1 d D . . H122 H 0.422(3) 0.4094(10) 0.2373(17) 0.043 Uiso 1 1 d D . . O13 O 0.5402(2) 0.42539(9) 0.38039(12) 0.0361(6) Uani 1 1 d D . . H131 H 0.550(3) 0.4292(13) 0.3348(11) 0.043 Uiso 1 1 d D . . H132 H 0.450(2) 0.4192(13) 0.3826(17) 0.043 Uiso 1 1 d D . . O14 O 0.2622(2) 0.44572(9) 0.35955(12) 0.0333(6) Uani 1 1 d D . . H141 H 0.288(3) 0.4718(9) 0.3364(16) 0.040 Uiso 1 1 d D . . H142 H 0.195(3) 0.4300(10) 0.3286(15) 0.040 Uiso 1 1 d D . . O15 O 0.0461(3) 0.60109(10) 0.33689(14) 0.0471(7) Uani 1 1 d D . . H151 H 0.057(4) 0.5766(10) 0.3065(15) 0.057 Uiso 1 1 d D . . H152 H 0.027(4) 0.5880(12) 0.3771(12) 0.057 Uiso 1 1 d D . . O16 O 0.3043(3) 0.63094(9) 0.39235(14) 0.0395(6) Uani 1 1 d D . . H161 H 0.368(3) 0.6111(11) 0.3799(19) 0.047 Uiso 1 1 d D . . H162 H 0.2178(19) 0.6225(12) 0.3712(18) 0.047 Uiso 1 1 d D . . O17 O 0.6539(3) 0.00553(10) 0.23054(16) 0.0504(8) Uani 1 1 d D . . H171 H 0.602(4) -0.0182(10) 0.245(2) 0.060 Uiso 1 1 d D . . H172 H 0.601(3) 0.0301(9) 0.213(2) 0.060 Uiso 1 1 d D . . O18 O -0.0814(3) 0.03370(10) 0.25499(13) 0.0447(7) Uani 1 1 d D . . H181 H -0.167(2) 0.0201(13) 0.2516(18) 0.054 Uiso 1 1 d D . . H182 H -0.033(3) 0.0275(13) 0.2998(12) 0.054 Uiso 1 1 d D . . O19 O 0.2603(3) 0.61632(10) 0.52404(14) 0.0499(7) Uani 1 1 d D . . H191 H 0.196(3) 0.5945(11) 0.506(2) 0.060 Uiso 1 1 d D . . H192 H 0.329(3) 0.6036(12) 0.5560(17) 0.060 Uiso 1 1 d D . . O20 O 0.5737(2) 0.50720(9) 0.44986(12) 0.0365(6) Uani 1 1 d . . . O21A O 0.1783(5) 0.47965(19) 0.4701(3) 0.0382(5) Uiso 0.50 1 d P A 1 O21B O 0.1876(5) 0.45576(19) 0.4857(3) 0.0382(5) Uiso 0.50 1 d P B 2 O22A O 0.0053(5) 0.41793(18) 0.5275(3) 0.0382(5) Uiso 0.50 1 d P C 1 O22B O -0.0478(5) 0.43678(18) 0.5364(3) 0.0382(5) Uiso 0.50 1 d P D 2 O23A O 0.5174(5) 0.06979(18) 0.1488(3) 0.0382(5) Uiso 0.50 1 d P E 1 O23B O 0.5257(5) 0.58773(18) 0.3711(3) 0.0382(5) Uiso 0.50 1 d P F 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0173(14) 0.0268(17) 0.0237(16) 0.0005(13) -0.0048(12) -0.0010(12) C2 0.0197(16) 0.0296(18) 0.0342(19) 0.0026(15) -0.0045(14) -0.0067(13) C3 0.0233(16) 0.0271(18) 0.0337(18) 0.0093(14) 0.0015(14) -0.0031(13) C4 0.0187(15) 0.0259(16) 0.0206(15) 0.0050(12) 0.0006(12) 0.0003(12) C5 0.0135(13) 0.0197(15) 0.0211(15) -0.0008(12) 0.0016(11) 0.0012(11) C6 0.0172(14) 0.0196(15) 0.0181(14) 0.0011(11) 0.0021(11) -0.0007(11) C7 0.0216(15) 0.0241(16) 0.0170(14) 0.0011(12) 0.0009(12) 0.0013(12) C8 0.0198(14) 0.0225(15) 0.0169(14) -0.0034(12) -0.0006(11) -0.0004(12) C9 0.0196(15) 0.0220(15) 0.0187(14) -0.0032(12) -0.0005(12) -0.0043(12) C10 0.0163(14) 0.0188(15) 0.0180(14) -0.0003(11) -0.0005(11) -0.0001(11) C11 0.0186(14) 0.0196(15) 0.0173(14) 0.0011(12) -0.0007(11) 0.0018(11) C12 0.0217(15) 0.0242(16) 0.0201(15) 0.0004(12) -0.0024(12) -0.0037(12) C13 0.0246(16) 0.0257(17) 0.0292(17) 0.0055(14) 0.0000(13) -0.0070(13) C14 0.0266(16) 0.0262(17) 0.0216(16) 0.0082(13) 0.0022(13) -0.0016(13) C15 0.0236(15) 0.0220(16) 0.0178(15) 0.0016(12) -0.0023(12) 0.0010(12) C16 0.0180(14) 0.0290(17) 0.0150(14) -0.0031(12) -0.0013(11) -0.0005(12) C17 0.0282(17) 0.0298(18) 0.0225(16) -0.0007(13) -0.0019(13) -0.0070(14) C18 0.0328(18) 0.039(2) 0.0172(15) 0.0057(14) -0.0012(13) -0.0059(15) C19 0.0227(16) 0.050(2) 0.0180(15) -0.0002(15) -0.0032(12) -0.0053(16) C20 0.0256(17) 0.046(2) 0.0221(17) -0.0033(15) -0.0009(13) -0.0125(15) C21 0.0266(17) 0.0336(19) 0.0210(16) 0.0019(14) -0.0001(13) -0.0072(14) C22 0.0225(15) 0.0274(17) 0.0179(15) -0.0030(12) -0.0011(12) -0.0032(13) C23 0.0292(17) 0.0267(17) 0.0237(16) -0.0078(13) 0.0034(13) 0.0000(13) C24 0.0248(16) 0.0237(17) 0.0281(17) -0.0029(13) 0.0012(13) 0.0038(13) C25 0.0198(15) 0.0257(17) 0.0215(15) 0.0003(13) -0.0021(12) 0.0020(12) C26 0.0178(14) 0.0213(15) 0.0179(14) 0.0006(12) -0.0019(11) 0.0001(11) C27 0.0184(14) 0.0186(15) 0.0175(14) 0.0007(11) 0.0006(11) 0.0002(11) C28 0.0188(14) 0.0213(16) 0.0204(15) 0.0018(12) -0.0007(12) 0.0023(12) C29 0.0177(14) 0.0220(15) 0.0164(14) 0.0032(12) -0.0014(11) 0.0007(12) C30 0.0222(15) 0.0218(16) 0.0183(14) -0.0020(12) 0.0003(12) 0.0019(12) C31 0.0178(14) 0.0191(15) 0.0181(14) 0.0012(11) 0.0001(11) -0.0011(11) C32 0.0151(14) 0.0219(15) 0.0175(14) 0.0016(12) -0.0018(11) -0.0008(11) C33 0.0250(16) 0.0252(17) 0.0247(16) -0.0017(13) 0.0012(13) 0.0041(13) C34 0.0279(17) 0.0294(19) 0.0352(19) 0.0018(15) 0.0040(15) 0.0098(14) C35 0.0202(15) 0.0261(17) 0.0342(18) 0.0054(14) -0.0008(13) 0.0071(13) C36 0.0149(14) 0.0246(16) 0.0259(16) 0.0044(13) -0.0021(12) 0.0002(12) C37 0.0177(14) 0.0229(16) 0.0176(14) 0.0008(12) 0.0003(11) -0.0012(11) C38 0.0303(18) 0.0283(18) 0.0231(16) -0.0068(13) -0.0067(13) 0.0083(14) C39 0.0286(17) 0.0290(18) 0.0274(17) 0.0019(14) -0.0081(14) 0.0081(14) C40 0.0243(16) 0.0345(19) 0.0147(14) 0.0003(13) -0.0042(12) -0.0019(13) C41 0.0321(18) 0.039(2) 0.0229(16) -0.0109(15) -0.0039(14) 0.0110(15) C42 0.0293(17) 0.036(2) 0.0239(16) -0.0063(15) -0.0052(13) 0.0142(15) C43 0.0183(15) 0.0311(18) 0.0216(15) 0.0010(13) 0.0033(12) 0.0035(13) C44 0.0176(14) 0.0249(16) 0.0191(15) 0.0022(12) 0.0022(12) 0.0003(12) C45 0.0215(15) 0.0318(18) 0.0202(16) 0.0053(13) -0.0014(12) -0.0008(13) C46 0.0295(17) 0.038(2) 0.0126(14) -0.0009(13) -0.0025(12) -0.0025(14) C47 0.0246(16) 0.0269(17) 0.0197(15) -0.0044(13) 0.0046(12) -0.0028(13) C48 0.0181(14) 0.0212(15) 0.0170(14) -0.0005(11) 0.0038(11) -0.0023(11) C49 0.0195(14) 0.0204(15) 0.0181(14) -0.0005(12) 0.0034(11) -0.0041(12) C50 0.0218(16) 0.0362(19) 0.0211(16) 0.0002(14) 0.0007(13) -0.0064(14) C51 0.0172(14) 0.0273(16) 0.0170(14) 0.0005(12) 0.0028(11) 0.0000(12) C52 0.0293(17) 0.043(2) 0.0182(15) 0.0037(14) 0.0024(13) -0.0091(15) C53 0.037(2) 0.048(2) 0.0162(16) 0.0019(15) 0.0013(14) -0.0133(17) C54 0.0258(16) 0.0331(18) 0.0157(15) -0.0031(13) -0.0003(12) -0.0070(14) C55 0.0144(13) 0.0235(16) 0.0191(15) -0.0004(12) 0.0017(11) 0.0017(11) C56 0.0205(15) 0.0198(15) 0.0193(15) 0.0002(12) 0.0027(12) 0.0024(12) N1 0.0137(11) 0.0191(13) 0.0187(12) 0.0018(10) -0.0018(9) 0.0005(9) N2 0.0144(11) 0.0202(12) 0.0153(11) 0.0007(10) -0.0014(9) -0.0007(10) N3 0.0171(12) 0.0184(13) 0.0179(12) 0.0007(10) -0.0006(10) 0.0000(10) N4 0.0174(12) 0.0190(13) 0.0175(12) -0.0001(10) -0.0004(10) -0.0011(10) N5 0.0152(11) 0.0184(12) 0.0159(11) 0.0017(10) -0.0003(9) -0.0006(10) N6 0.0169(12) 0.0197(13) 0.0186(12) 0.0031(10) 0.0000(10) -0.0008(10) N7 0.0175(12) 0.0230(13) 0.0148(12) 0.0013(10) 0.0018(9) -0.0012(10) N8 0.0156(12) 0.0238(13) 0.0137(11) -0.0005(10) 0.0020(9) 0.0033(10) O1 0.0224(11) 0.0347(13) 0.0154(10) -0.0019(9) 0.0017(8) 0.0064(9) O2 0.0313(13) 0.0538(17) 0.0249(12) 0.0036(11) 0.0018(10) 0.0216(12) O3 0.0202(10) 0.0265(12) 0.0175(10) -0.0001(9) 0.0007(8) 0.0022(9) O4 0.0247(11) 0.0278(12) 0.0239(11) -0.0034(9) 0.0051(9) 0.0019(9) O5 0.0234(11) 0.0378(13) 0.0171(11) -0.0020(10) -0.0006(9) -0.0077(10) O6 0.0521(17) 0.0602(19) 0.0280(14) -0.0014(13) 0.0048(12) -0.0341(15) O7 0.0243(11) 0.0269(12) 0.0157(10) 0.0028(9) 0.0022(8) -0.0010(9) O8 0.0257(12) 0.0288(12) 0.0232(11) 0.0019(9) 0.0001(9) -0.0078(9) Ni1 0.01677(18) 0.0255(2) 0.01250(17) -0.00040(15) 0.00034(14) 0.00107(15) Ru1 0.01397(10) 0.01794(11) 0.01449(11) 0.00118(9) -0.00220(8) -0.00087(9) O9 0.0375(13) 0.0281(13) 0.0214(12) 0.0027(10) 0.0099(10) 0.0023(10) O10 0.0292(13) 0.0332(14) 0.0305(13) 0.0029(10) 0.0070(10) -0.0030(10) O11 0.0279(13) 0.0432(15) 0.0271(12) -0.0008(11) 0.0079(10) 0.0020(11) O12 0.0344(14) 0.0473(16) 0.0273(13) -0.0053(11) 0.0115(11) -0.0100(12) O13 0.0283(13) 0.0532(17) 0.0257(13) 0.0009(12) 0.0014(10) 0.0059(12) O14 0.0275(13) 0.0455(16) 0.0254(12) -0.0069(11) 0.0012(10) -0.0005(11) O15 0.0452(16) 0.0507(18) 0.0409(16) 0.0079(13) -0.0047(13) -0.0036(14) O16 0.0349(14) 0.0340(15) 0.0457(16) -0.0054(12) -0.0038(12) 0.0066(11) O17 0.0526(18) 0.0355(16) 0.0546(18) 0.0008(14) -0.0134(15) -0.0032(13) O18 0.0357(15) 0.067(2) 0.0272(14) -0.0024(13) -0.0046(11) 0.0199(14) O19 0.0523(18) 0.0495(18) 0.0413(17) -0.0010(14) -0.0097(13) 0.0175(14) O20 0.0319(13) 0.0499(16) 0.0275(13) -0.0019(11) 0.0045(10) -0.0012(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.337(4) . ? C1 C2 1.388(4) . ? C1 H1 0.9500 . ? C2 C3 1.388(5) . ? C2 H2 0.9500 . ? C3 C4 1.382(4) . ? C3 H3 0.9500 . ? C4 C5 1.383(4) . ? C4 H4 0.9500 . ? C5 N1 1.371(4) . ? C5 C6 1.481(4) . ? C6 N2 1.354(4) . ? C6 C7 1.387(4) . ? C7 C8 1.398(4) . ? C7 H7 0.9500 . ? C8 C9 1.404(4) . ? C8 C16 1.489(4) . ? C9 C10 1.391(4) . ? C9 H9 0.9500 . ? C10 N2 1.352(4) . ? C10 C11 1.468(4) . ? C11 N3 1.373(4) . ? C11 C12 1.388(4) . ? C12 C13 1.379(4) . ? C12 H12 0.9500 . ? C13 C14 1.384(4) . ? C13 H13 0.9500 . ? C14 C15 1.378(4) . ? C14 H14 0.9500 . ? C15 N3 1.344(4) . ? C15 H15 0.9500 . ? C16 C17 1.390(4) . ? C16 C21 1.397(4) . ? C17 C18 1.388(4) . ? C17 H17 0.9500 . ? C18 C19 1.381(5) . ? C18 H18 0.9500 . ? C19 C20 1.378(5) . ? C19 H19 0.9500 . ? C20 C21 1.388(4) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 N4 1.339(4) . ? C22 C23 1.382(4) . ? C22 H22 0.9500 . ? C23 C24 1.388(4) . ? C23 H23 0.9500 . ? C24 C25 1.382(4) . ? C24 H24 0.9500 . ? C25 C26 1.383(4) . ? C25 H25 0.9500 . ? C26 N4 1.374(4) . ? C26 C27 1.475(4) . ? C27 N5 1.355(4) . ? C27 C28 1.389(4) . ? C28 C29 1.403(4) . ? C28 H28 0.9500 . ? C29 C30 1.407(4) . ? C29 C37 1.489(4) . ? C30 C31 1.388(4) . ? C30 H30 0.9500 . ? C31 N5 1.348(4) . ? C31 C32 1.470(4) . ? C32 N6 1.372(4) . ? C32 C33 1.384(4) . ? C33 C34 1.391(4) . ? C33 H33 0.9500 . ? C34 C35 1.385(5) . ? C34 H34 0.9500 . ? C35 C36 1.377(4) . ? C35 H35 0.9500 . ? C36 N6 1.343(4) . ? C36 H36 0.9500 . ? C37 C38 1.388(4) . ? C37 C42 1.392(4) . ? C38 C39 1.393(4) . ? C38 H38 0.9500 . ? C39 C40 1.377(5) . ? C39 H39 0.9500 . ? C40 C41 1.369(4) . ? C40 H40 0.9500 . ? C41 C42 1.389(4) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 O2 1.235(4) . ? C43 O1 1.283(4) . ? C43 C44 1.510(4) . ? C44 N7 1.340(4) . ? C44 C45 1.387(4) . ? C45 C46 1.383(5) . ? C45 H45 0.9500 . ? C46 C47 1.391(4) . ? C46 H46 0.9500 . ? C47 C48 1.383(4) . ? C47 H47 0.9500 . ? C48 N7 1.327(4) . ? C48 C49 1.523(4) . ? C49 O4 1.238(4) . ? C49 O3 1.277(3) . ? C50 O6 1.247(4) . ? C50 O5 1.266(4) . ? C50 C51 1.520(4) . ? C51 N8 1.329(4) . ? C51 C52 1.390(4) . ? C52 C53 1.384(5) . ? C52 H52 0.9500 . ? C53 C54 1.380(5) . ? C53 H53 0.9500 . ? C54 C55 1.387(4) . ? C54 H54 0.9500 . ? C55 N8 1.331(4) . ? C55 C56 1.509(4) . ? C56 O8 1.252(4) . ? C56 O7 1.264(3) . ? N1 Ru1 2.074(2) . ? N2 Ru1 1.980(2) . ? N3 Ru1 2.073(2) . ? N4 Ru1 2.072(2) . ? N5 Ru1 1.981(2) . ? N6 Ru1 2.078(2) . ? N7 Ni1 1.964(2) . ? N8 Ni1 1.965(2) . ? O1 Ni1 2.111(2) . ? O3 Ni1 2.104(2) . ? O5 Ni1 2.111(2) . ? O7 Ni1 2.196(2) . ? O9 H91 0.938(17) . ? O9 H92 0.940(17) . ? O10 H101 0.962(17) . ? O10 H102 0.958(17) . ? O11 H111 0.950(17) . ? O11 H112 0.956(17) . ? O12 H121 0.944(17) . ? O12 H122 0.971(17) . ? O13 H131 0.951(17) . ? O13 H132 0.958(17) . ? O14 H141 0.968(17) . ? O14 H142 0.969(17) . ? O15 H151 0.974(18) . ? O15 H152 0.951(18) . ? O16 H161 0.946(18) . ? O16 H162 0.950(18) . ? O17 H171 0.962(18) . ? O17 H172 0.944(18) . ? O18 H181 0.961(18) . ? O18 H182 0.972(18) . ? O19 H191 0.955(18) . ? O19 H192 0.948(18) . ? 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 N1 C1 C2 122.5(3) . . ? N1 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C1 C2 C3 119.2(3) . . ? C1 C2 H2 120.4 . . ? C3 C2 H2 120.4 . . ? C4 C3 C2 118.4(3) . . ? C4 C3 H3 120.8 . . ? C2 C3 H3 120.8 . . ? C3 C4 C5 120.1(3) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? N1 C5 C4 121.1(3) . . ? N1 C5 C6 114.8(3) . . ? C4 C5 C6 124.1(3) . . ? N2 C6 C7 120.7(3) . . ? N2 C6 C5 112.1(2) . . ? C7 C6 C5 127.1(3) . . ? C6 C7 C8 119.9(3) . . ? C6 C7 H7 120.1 . . ? C8 C7 H7 120.1 . . ? C7 C8 C9 118.2(3) . . ? C7 C8 C16 121.2(3) . . ? C9 C8 C16 120.6(3) . . ? C10 C9 C8 119.8(3) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? N2 C10 C9 120.5(3) . . ? N2 C10 C11 112.9(2) . . ? C9 C10 C11 126.5(3) . . ? N3 C11 C12 121.5(3) . . ? N3 C11 C10 115.1(3) . . ? C12 C11 C10 123.5(3) . . ? C13 C12 C11 119.2(3) . . ? C13 C12 H12 120.4 . . ? C11 C12 H12 120.4 . . ? C12 C13 C14 119.2(3) . . ? C12 C13 H13 120.4 . . ? C14 C13 H13 120.4 . . ? C15 C14 C13 119.3(3) . . ? C15 C14 H14 120.3 . . ? C13 C14 H14 120.3 . . ? N3 C15 C14 122.5(3) . . ? N3 C15 H15 118.7 . . ? C14 C15 H15 118.7 . . ? C17 C16 C21 117.7(3) . . ? C17 C16 C8 120.7(3) . . ? C21 C16 C8 121.6(3) . . ? C18 C17 C16 121.1(3) . . ? C18 C17 H17 119.4 . . ? C16 C17 H17 119.4 . . ? C19 C18 C17 120.3(3) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C20 C19 C18 119.5(3) . . ? C20 C19 H19 120.2 . . ? C18 C19 H19 120.2 . . ? C19 C20 C21 120.2(3) . . ? C19 C20 H20 119.9 . . ? C21 C20 H20 119.9 . . ? C20 C21 C16 121.1(3) . . ? C20 C21 H21 119.4 . . ? C16 C21 H21 119.4 . . ? N4 C22 C23 122.8(3) . . ? N4 C22 H22 118.6 . . ? C23 C22 H22 118.6 . . ? C22 C23 C24 119.1(3) . . ? C22 C23 H23 120.4 . . ? C24 C23 H23 120.4 . . ? C25 C24 C23 118.7(3) . . ? C25 C24 H24 120.7 . . ? C23 C24 H24 120.7 . . ? C24 C25 C26 119.9(3) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? N4 C26 C25 121.3(3) . . ? N4 C26 C27 114.9(3) . . ? C25 C26 C27 123.8(3) . . ? N5 C27 C28 120.5(3) . . ? N5 C27 C26 112.7(2) . . ? C28 C27 C26 126.8(3) . . ? C27 C28 C29 120.1(3) . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C28 C29 C30 117.6(3) . . ? C28 C29 C37 121.7(3) . . ? C30 C29 C37 120.7(3) . . ? C31 C30 C29 120.2(3) . . ? C31 C30 H30 119.9 . . ? C29 C30 H30 119.9 . . ? N5 C31 C30 120.6(3) . . ? N5 C31 C32 112.8(2) . . ? C30 C31 C32 126.6(3) . . ? N6 C32 C33 121.0(3) . . ? N6 C32 C31 114.7(3) . . ? C33 C32 C31 124.3(3) . . ? C32 C33 C34 119.8(3) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C35 C34 C33 118.6(3) . . ? C35 C34 H34 120.7 . . ? C33 C34 H34 120.7 . . ? C36 C35 C34 119.4(3) . . ? C36 C35 H35 120.3 . . ? C34 C35 H35 120.3 . . ? N6 C36 C35 122.6(3) . . ? N6 C36 H36 118.7 . . ? C35 C36 H36 118.7 . . ? C38 C37 C42 118.1(3) . . ? C38 C37 C29 120.8(3) . . ? C42 C37 C29 121.1(3) . . ? C37 C38 C39 120.5(3) . . ? C37 C38 H38 119.7 . . ? C39 C38 H38 119.7 . . ? C40 C39 C38 120.5(3) . . ? C40 C39 H39 119.7 . . ? C38 C39 H39 119.7 . . ? C41 C40 C39 119.5(3) . . ? C41 C40 H40 120.2 . . ? C39 C40 H40 120.2 . . ? C40 C41 C42 120.4(3) . . ? C40 C41 H41 119.8 . . ? C42 C41 H41 119.8 . . ? C41 C42 C37 120.9(3) . . ? C41 C42 H42 119.5 . . ? C37 C42 H42 119.5 . . ? O2 C43 O1 126.2(3) . . ? O2 C43 C44 118.8(3) . . ? O1 C43 C44 115.0(3) . . ? N7 C44 C45 120.2(3) . . ? N7 C44 C43 113.1(3) . . ? C45 C44 C43 126.6(3) . . ? C46 C45 C44 118.3(3) . . ? C46 C45 H45 120.8 . . ? C44 C45 H45 120.8 . . ? C45 C46 C47 120.5(3) . . ? C45 C46 H46 119.7 . . ? C47 C46 H46 119.7 . . ? C48 C47 C46 118.1(3) . . ? C48 C47 H47 120.9 . . ? C46 C47 H47 120.9 . . ? N7 C48 C47 120.7(3) . . ? N7 C48 C49 112.4(2) . . ? C47 C48 C49 126.9(3) . . ? O4 C49 O3 125.5(3) . . ? O4 C49 C48 119.6(3) . . ? O3 C49 C48 114.8(3) . . ? O6 C50 O5 126.3(3) . . ? O6 C50 C51 118.9(3) . . ? O5 C50 C51 114.7(3) . . ? N8 C51 C52 120.7(3) . . ? N8 C51 C50 113.5(3) . . ? C52 C51 C50 125.9(3) . . ? C53 C52 C51 118.1(3) . . ? C53 C52 H52 121.0 . . ? C51 C52 H52 121.0 . . ? C54 C53 C52 120.5(3) . . ? C54 C53 H53 119.8 . . ? C52 C53 H53 119.8 . . ? C53 C54 C55 118.2(3) . . ? C53 C54 H54 120.9 . . ? C55 C54 H54 120.9 . . ? N8 C55 C54 120.7(3) . . ? N8 C55 C56 113.3(2) . . ? C54 C55 C56 125.9(3) . . ? O8 C56 O7 126.9(3) . . ? O8 C56 C55 117.4(3) . . ? O7 C56 C55 115.7(3) . . ? C1 N1 C5 118.5(3) . . ? C1 N1 Ru1 126.9(2) . . ? C5 N1 Ru1 114.56(18) . . ? C10 N2 C6 120.8(2) . . ? C10 N2 Ru1 119.15(19) . . ? C6 N2 Ru1 120.04(19) . . ? C15 N3 C11 118.2(3) . . ? C15 N3 Ru1 127.8(2) . . ? C11 N3 Ru1 113.89(19) . . ? C22 N4 C26 118.2(3) . . ? C22 N4 Ru1 127.6(2) . . ? C26 N4 Ru1 114.08(19) . . ? C31 N5 C27 121.0(2) . . ? C31 N5 Ru1 119.69(19) . . ? C27 N5 Ru1 119.28(19) . . ? C36 N6 C32 118.6(3) . . ? C36 N6 Ru1 127.1(2) . . ? C32 N6 Ru1 114.28(19) . . ? C48 N7 C44 122.2(3) . . ? C48 N7 Ni1 118.9(2) . . ? C44 N7 Ni1 118.4(2) . . ? C51 N8 C55 121.7(3) . . ? C51 N8 Ni1 118.2(2) . . ? C55 N8 Ni1 120.0(2) . . ? C43 O1 Ni1 114.64(19) . . ? C49 O3 Ni1 114.64(18) . . ? C50 O5 Ni1 115.0(2) . . ? C56 O7 Ni1 113.07(19) . . ? N7 Ni1 N8 175.63(10) . . ? N7 Ni1 O3 78.13(9) . . ? N8 Ni1 O3 101.96(9) . . ? N7 Ni1 O1 78.54(9) . . ? N8 Ni1 O1 101.62(9) . . ? O3 Ni1 O1 156.29(8) . . ? N7 Ni1 O5 97.16(9) . . ? N8 Ni1 O5 78.47(9) . . ? O3 Ni1 O5 93.90(9) . . ? O1 Ni1 O5 93.18(9) . . ? N7 Ni1 O7 107.46(9) . . ? N8 Ni1 O7 76.91(9) . . ? O3 Ni1 O7 89.32(8) . . ? O1 Ni1 O7 93.61(8) . . ? O5 Ni1 O7 155.30(8) . . ? N2 Ru1 N5 179.02(10) . . ? N2 Ru1 N4 100.09(10) . . ? N5 Ru1 N4 78.94(10) . . ? N2 Ru1 N3 78.95(10) . . ? N5 Ru1 N3 101.18(9) . . ? N4 Ru1 N3 88.84(9) . . ? N2 Ru1 N1 78.49(9) . . ? N5 Ru1 N1 101.41(9) . . ? N4 Ru1 N1 96.21(10) . . ? N3 Ru1 N1 157.40(9) . . ? N2 Ru1 N6 102.56(10) . . ? N5 Ru1 N6 78.41(10) . . ? N4 Ru1 N6 157.34(9) . . ? N3 Ru1 N6 94.99(10) . . ? N1 Ru1 N6 88.80(9) . . ? H91 O9 H92 113(2) . . ? H101 O10 H102 109(2) . . ? H111 O11 H112 111(2) . . ? H121 O12 H122 110(2) . . ? H131 O13 H132 110(2) . . ? H141 O14 H142 108(2) . . ? H151 O15 H152 107(2) . . ? H161 O16 H162 111(2) . . ? H171 O17 H172 112(2) . . ? H181 O18 H182 108(2) . . ? H191 O19 H192 112(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 N1 C1 C2 C3 0.7(5) . . . . ? C1 C2 C3 C4 1.5(5) . . . . ? C2 C3 C4 C5 -1.9(5) . . . . ? C3 C4 C5 N1 0.3(5) . . . . ? C3 C4 C5 C6 178.2(3) . . . . ? N1 C5 C6 N2 0.9(4) . . . . ? C4 C5 C6 N2 -177.2(3) . . . . ? N1 C5 C6 C7 178.5(3) . . . . ? C4 C5 C6 C7 0.5(5) . . . . ? N2 C6 C7 C8 1.2(4) . . . . ? C5 C6 C7 C8 -176.3(3) . . . . ? C6 C7 C8 C9 -2.9(4) . . . . ? C6 C7 C8 C16 174.6(3) . . . . ? C7 C8 C9 C10 2.1(4) . . . . ? C16 C8 C9 C10 -175.4(3) . . . . ? C8 C9 C10 N2 0.5(4) . . . . ? C8 C9 C10 C11 178.6(3) . . . . ? N2 C10 C11 N3 -0.2(4) . . . . ? C9 C10 C11 N3 -178.4(3) . . . . ? N2 C10 C11 C12 -178.9(3) . . . . ? C9 C10 C11 C12 2.9(5) . . . . ? N3 C11 C12 C13 -0.3(5) . . . . ? C10 C11 C12 C13 178.4(3) . . . . ? C11 C12 C13 C14 -0.5(5) . . . . ? C12 C13 C14 C15 0.7(5) . . . . ? C13 C14 C15 N3 -0.1(5) . . . . ? C7 C8 C16 C17 -15.3(5) . . . . ? C9 C8 C16 C17 162.1(3) . . . . ? C7 C8 C16 C21 166.7(3) . . . . ? C9 C8 C16 C21 -15.9(5) . . . . ? C21 C16 C17 C18 -0.1(5) . . . . ? C8 C16 C17 C18 -178.1(3) . . . . ? C16 C17 C18 C19 -0.1(5) . . . . ? C17 C18 C19 C20 0.3(5) . . . . ? C18 C19 C20 C21 -0.4(5) . . . . ? C19 C20 C21 C16 0.3(5) . . . . ? C17 C16 C21 C20 0.0(5) . . . . ? C8 C16 C21 C20 178.0(3) . . . . ? N4 C22 C23 C24 0.7(5) . . . . ? C22 C23 C24 C25 -1.3(5) . . . . ? C23 C24 C25 C26 1.0(5) . . . . ? C24 C25 C26 N4 -0.1(5) . . . . ? C24 C25 C26 C27 178.1(3) . . . . ? N4 C26 C27 N5 3.2(4) . . . . ? C25 C26 C27 N5 -175.1(3) . . . . ? N4 C26 C27 C28 -176.0(3) . . . . ? C25 C26 C27 C28 5.7(5) . . . . ? N5 C27 C28 C29 -0.5(4) . . . . ? C26 C27 C28 C29 178.7(3) . . . . ? C27 C28 C29 C30 1.9(4) . . . . ? C27 C28 C29 C37 -177.9(3) . . . . ? C28 C29 C30 C31 -1.9(4) . . . . ? C37 C29 C30 C31 177.9(3) . . . . ? C29 C30 C31 N5 0.5(5) . . . . ? C29 C30 C31 C32 -179.4(3) . . . . ? N5 C31 C32 N6 0.0(4) . . . . ? C30 C31 C32 N6 179.9(3) . . . . ? N5 C31 C32 C33 180.0(3) . . . . ? C30 C31 C32 C33 -0.2(5) . . . . ? N6 C32 C33 C34 0.7(5) . . . . ? C31 C32 C33 C34 -179.3(3) . . . . ? C32 C33 C34 C35 -0.8(5) . . . . ? C33 C34 C35 C36 -0.3(5) . . . . ? C34 C35 C36 N6 1.5(5) . . . . ? C28 C29 C37 C38 -7.5(5) . . . . ? C30 C29 C37 C38 172.7(3) . . . . ? C28 C29 C37 C42 172.6(3) . . . . ? C30 C29 C37 C42 -7.2(5) . . . . ? C42 C37 C38 C39 0.9(5) . . . . ? C29 C37 C38 C39 -179.1(3) . . . . ? C37 C38 C39 C40 -0.3(5) . . . . ? C38 C39 C40 C41 -0.1(5) . . . . ? C39 C40 C41 C42 -0.1(6) . . . . ? C40 C41 C42 C37 0.7(6) . . . . ? C38 C37 C42 C41 -1.0(5) . . . . ? C29 C37 C42 C41 178.9(3) . . . . ? O2 C43 C44 N7 -175.1(3) . . . . ? O1 C43 C44 N7 5.4(4) . . . . ? O2 C43 C44 C45 8.3(5) . . . . ? O1 C43 C44 C45 -171.3(3) . . . . ? N7 C44 C45 C46 -0.1(5) . . . . ? C43 C44 C45 C46 176.3(3) . . . . ? C44 C45 C46 C47 0.2(5) . . . . ? C45 C46 C47 C48 0.0(5) . . . . ? C46 C47 C48 N7 -0.5(5) . . . . ? C46 C47 C48 C49 -178.5(3) . . . . ? N7 C48 C49 O4 -177.6(3) . . . . ? C47 C48 C49 O4 0.6(5) . . . . ? N7 C48 C49 O3 1.0(4) . . . . ? C47 C48 C49 O3 179.2(3) . . . . ? O6 C50 C51 N8 176.9(3) . . . . ? O5 C50 C51 N8 -2.3(4) . . . . ? O6 C50 C51 C52 -3.4(5) . . . . ? O5 C50 C51 C52 177.3(3) . . . . ? N8 C51 C52 C53 -3.0(5) . . . . ? C50 C51 C52 C53 177.4(3) . . . . ? C51 C52 C53 C54 3.7(5) . . . . ? C52 C53 C54 C55 -0.7(5) . . . . ? C53 C54 C55 N8 -3.3(5) . . . . ? C53 C54 C55 C56 173.6(3) . . . . ? N8 C55 C56 O8 168.7(3) . . . . ? C54 C55 C56 O8 -8.5(5) . . . . ? N8 C55 C56 O7 -10.7(4) . . . . ? C54 C55 C56 O7 172.2(3) . . . . ? C2 C1 N1 C5 -2.4(5) . . . . ? C2 C1 N1 Ru1 -178.7(2) . . . . ? C4 C5 N1 C1 1.9(4) . . . . ? C6 C5 N1 C1 -176.2(3) . . . . ? C4 C5 N1 Ru1 178.6(2) . . . . ? C6 C5 N1 Ru1 0.5(3) . . . . ? C9 C10 N2 C6 -2.3(4) . . . . ? C11 C10 N2 C6 179.4(3) . . . . ? C9 C10 N2 Ru1 179.0(2) . . . . ? C11 C10 N2 Ru1 0.6(3) . . . . ? C7 C6 N2 C10 1.4(4) . . . . ? C5 C6 N2 C10 179.3(3) . . . . ? C7 C6 N2 Ru1 -179.8(2) . . . . ? C5 C6 N2 Ru1 -2.0(3) . . . . ? C14 C15 N3 C11 -0.7(4) . . . . ? C14 C15 N3 Ru1 -177.9(2) . . . . ? C12 C11 N3 C15 0.9(4) . . . . ? C10 C11 N3 C15 -177.9(3) . . . . ? C12 C11 N3 Ru1 178.4(2) . . . . ? C10 C11 N3 Ru1 -0.3(3) . . . . ? C23 C22 N4 C26 0.2(4) . . . . ? C23 C22 N4 Ru1 -174.2(2) . . . . ? C25 C26 N4 C22 -0.5(4) . . . . ? C27 C26 N4 C22 -178.8(3) . . . . ? C25 C26 N4 Ru1 174.6(2) . . . . ? C27 C26 N4 Ru1 -3.7(3) . . . . ? C30 C31 N5 C27 1.0(4) . . . . ? C32 C31 N5 C27 -179.2(3) . . . . ? C30 C31 N5 Ru1 -178.1(2) . . . . ? C32 C31 N5 Ru1 1.7(3) . . . . ? C28 C27 N5 C31 -1.0(4) . . . . ? C26 C27 N5 C31 179.7(3) . . . . ? C28 C27 N5 Ru1 178.1(2) . . . . ? C26 C27 N5 Ru1 -1.2(3) . . . . ? C35 C36 N6 C32 -1.6(4) . . . . ? C35 C36 N6 Ru1 -179.3(2) . . . . ? C33 C32 N6 C36 0.5(4) . . . . ? C31 C32 N6 C36 -179.5(3) . . . . ? C33 C32 N6 Ru1 178.5(2) . . . . ? C31 C32 N6 Ru1 -1.6(3) . . . . ? C47 C48 N7 C44 0.6(4) . . . . ? C49 C48 N7 C44 178.9(3) . . . . ? C47 C48 N7 Ni1 -170.9(2) . . . . ? C49 C48 N7 Ni1 7.5(3) . . . . ? C45 C44 N7 C48 -0.3(4) . . . . ? C43 C44 N7 C48 -177.2(3) . . . . ? C45 C44 N7 Ni1 171.2(2) . . . . ? C43 C44 N7 Ni1 -5.7(3) . . . . ? C52 C51 N8 C55 -0.9(5) . . . . ? C50 C51 N8 C55 178.7(3) . . . . ? C52 C51 N8 Ni1 -178.8(2) . . . . ? C50 C51 N8 Ni1 0.8(3) . . . . ? C54 C55 N8 C51 4.2(4) . . . . ? C56 C55 N8 C51 -173.1(3) . . . . ? C54 C55 N8 Ni1 -178.0(2) . . . . ? C56 C55 N8 Ni1 4.8(3) . . . . ? O2 C43 O1 Ni1 177.8(3) . . . . ? C44 C43 O1 Ni1 -2.6(3) . . . . ? O4 C49 O3 Ni1 170.3(2) . . . . ? C48 C49 O3 Ni1 -8.1(3) . . . . ? O6 C50 O5 Ni1 -176.6(3) . . . . ? C51 C50 O5 Ni1 2.6(4) . . . . ? O8 C56 O7 Ni1 -168.4(3) . . . . ? C55 C56 O7 Ni1 10.9(3) . . . . ? C48 N7 Ni1 N8 82.7(14) . . . . ? C44 N7 Ni1 N8 -89.2(14) . . . . ? C48 N7 Ni1 O3 -9.0(2) . . . . ? C44 N7 Ni1 O3 179.1(2) . . . . ? C48 N7 Ni1 O1 175.3(2) . . . . ? C44 N7 Ni1 O1 3.5(2) . . . . ? C48 N7 Ni1 O5 83.5(2) . . . . ? C44 N7 Ni1 O5 -88.4(2) . . . . ? C48 N7 Ni1 O7 -94.5(2) . . . . ? C44 N7 Ni1 O7 93.7(2) . . . . ? C51 N8 Ni1 N7 1.2(15) . . . . ? C55 N8 Ni1 N7 -177(19) . . . . ? C51 N8 Ni1 O3 92.0(2) . . . . ? C55 N8 Ni1 O3 -86.0(2) . . . . ? C51 N8 Ni1 O1 -90.5(2) . . . . ? C55 N8 Ni1 O1 91.5(2) . . . . ? C51 N8 Ni1 O5 0.4(2) . . . . ? C55 N8 Ni1 O5 -177.6(2) . . . . ? C51 N8 Ni1 O7 178.4(2) . . . . ? C55 N8 Ni1 O7 0.5(2) . . . . ? C49 O3 Ni1 N7 9.3(2) . . . . ? C49 O3 Ni1 N8 -166.2(2) . . . . ? C49 O3 Ni1 O1 19.9(3) . . . . ? C49 O3 Ni1 O5 -87.2(2) . . . . ? C49 O3 Ni1 O7 117.3(2) . . . . ? C43 O1 Ni1 N7 -0.2(2) . . . . ? C43 O1 Ni1 N8 175.3(2) . . . . ? C43 O1 Ni1 O3 -10.8(4) . . . . ? C43 O1 Ni1 O5 96.5(2) . . . . ? C43 O1 Ni1 O7 -107.3(2) . . . . ? C50 O5 Ni1 N7 178.3(2) . . . . ? C50 O5 Ni1 N8 -1.8(2) . . . . ? C50 O5 Ni1 O3 -103.2(2) . . . . ? C50 O5 Ni1 O1 99.5(2) . . . . ? C50 O5 Ni1 O7 -6.3(4) . . . . ? C56 O7 Ni1 N7 173.1(2) . . . . ? C56 O7 Ni1 N8 -6.6(2) . . . . ? C56 O7 Ni1 O3 95.8(2) . . . . ? C56 O7 Ni1 O1 -107.7(2) . . . . ? C56 O7 Ni1 O5 -2.1(3) . . . . ? C10 N2 Ru1 N5 97(6) . . . . ? C6 N2 Ru1 N5 -82(6) . . . . ? C10 N2 Ru1 N4 86.2(2) . . . . ? C6 N2 Ru1 N4 -92.6(2) . . . . ? C10 N2 Ru1 N3 -0.6(2) . . . . ? C6 N2 Ru1 N3 -179.4(2) . . . . ? C10 N2 Ru1 N1 -179.4(2) . . . . ? C6 N2 Ru1 N1 1.8(2) . . . . ? C10 N2 Ru1 N6 -93.3(2) . . . . ? C6 N2 Ru1 N6 87.9(2) . . . . ? C31 N5 Ru1 N2 168(13) . . . . ? C27 N5 Ru1 N2 -11(6) . . . . ? C31 N5 Ru1 N4 178.5(2) . . . . ? C27 N5 Ru1 N4 -0.6(2) . . . . ? C31 N5 Ru1 N3 -94.9(2) . . . . ? C27 N5 Ru1 N3 86.0(2) . . . . ? C31 N5 Ru1 N1 84.3(2) . . . . ? C27 N5 Ru1 N1 -94.8(2) . . . . ? C31 N5 Ru1 N6 -2.0(2) . . . . ? C27 N5 Ru1 N6 178.8(2) . . . . ? C22 N4 Ru1 N2 -3.2(3) . . . . ? C26 N4 Ru1 N2 -177.8(2) . . . . ? C22 N4 Ru1 N5 177.0(3) . . . . ? C26 N4 Ru1 N5 2.4(2) . . . . ? C22 N4 Ru1 N3 75.4(3) . . . . ? C26 N4 Ru1 N3 -99.3(2) . . . . ? C22 N4 Ru1 N1 -82.6(3) . . . . ? C26 N4 Ru1 N1 102.8(2) . . . . ? C22 N4 Ru1 N6 175.6(2) . . . . ? C26 N4 Ru1 N6 0.9(4) . . . . ? C15 N3 Ru1 N2 177.7(3) . . . . ? C11 N3 Ru1 N2 0.5(2) . . . . ? C15 N3 Ru1 N5 -1.3(3) . . . . ? C11 N3 Ru1 N5 -178.5(2) . . . . ? C15 N3 Ru1 N4 77.2(3) . . . . ? C11 N3 Ru1 N4 -100.1(2) . . . . ? C15 N3 Ru1 N1 -179.3(2) . . . . ? C11 N3 Ru1 N1 3.4(4) . . . . ? C15 N3 Ru1 N6 -80.4(3) . . . . ? C11 N3 Ru1 N6 102.3(2) . . . . ? C1 N1 Ru1 N2 175.2(3) . . . . ? C5 N1 Ru1 N2 -1.2(2) . . . . ? C1 N1 Ru1 N5 -5.8(3) . . . . ? C5 N1 Ru1 N5 177.8(2) . . . . ? C1 N1 Ru1 N4 -85.7(3) . . . . ? C5 N1 Ru1 N4 97.9(2) . . . . ? C1 N1 Ru1 N3 172.3(2) . . . . ? C5 N1 Ru1 N3 -4.1(4) . . . . ? C1 N1 Ru1 N6 72.2(3) . . . . ? C5 N1 Ru1 N6 -104.2(2) . . . . ? C36 N6 Ru1 N2 -0.2(3) . . . . ? C32 N6 Ru1 N2 -177.9(2) . . . . ? C36 N6 Ru1 N5 179.7(3) . . . . ? C32 N6 Ru1 N5 1.9(2) . . . . ? C36 N6 Ru1 N4 -178.9(2) . . . . ? C32 N6 Ru1 N4 3.3(4) . . . . ? C36 N6 Ru1 N3 -79.9(3) . . . . ? C32 N6 Ru1 N3 102.3(2) . . . . ? C36 N6 Ru1 N1 77.8(3) . . . . ? C32 N6 Ru1 N1 -100.0(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O9 H91 O7 0.938(17) 1.863(19) 2.789(3) 169(3) 2 O9 H92 O4 0.940(17) 1.787(17) 2.720(3) 171(3) 4_565 O10 H101 O9 0.962(17) 1.834(17) 2.779(3) 167(3) . O10 H102 O2 0.958(17) 1.740(18) 2.695(3) 175(3) 2_655 O11 H111 O10 0.950(17) 1.764(18) 2.711(3) 174(3) . O11 H112 O8 0.956(17) 1.861(18) 2.802(3) 167(3) 2 O12 H121 O1 0.944(17) 1.821(18) 2.761(3) 174(4) 2_655 O12 H122 O11 0.971(17) 1.760(18) 2.731(4) 178(4) . O13 H131 O12 0.951(17) 1.91(2) 2.799(3) 154(3) . O13 H132 O14 0.958(17) 2.06(3) 2.883(3) 143(3) . O14 H141 O17 0.968(17) 1.87(2) 2.792(4) 159(3) 2_655 O14 H142 O8 0.969(17) 1.863(18) 2.832(3) 177(4) 2 O15 H151 O18 0.974(18) 1.830(18) 2.802(4) 176(3) 2 O16 H162 O15 0.950(18) 1.891(19) 2.837(4) 174(4) . O17 H171 O12 0.962(18) 1.770(19) 2.723(4) 170(4) 2_645 O17 H172 O6 0.944(18) 2.61(3) 3.319(4) 132(3) . O18 H181 O17 0.961(18) 1.868(19) 2.810(4) 166(3) 1_455 O18 H182 O3 0.972(18) 1.817(18) 2.786(3) 175(4) . O19 H192 O13 0.948(18) 1.896(19) 2.843(4) 176(3) 3_666 O15 H152 O22B 0.951(18) 1.88(2) 2.795(6) 162(4) 3_566 O15 H152 O22A 0.951(18) 2.02(2) 2.936(6) 161(3) 3_566 O16 H161 O23B 0.946(18) 1.809(19) 2.719(6) 160(3) . O16 H161 O23A 0.946(18) 1.871(19) 2.816(6) 176(3) 2_655 O17 H172 O23A 0.944(18) 1.85(2) 2.747(6) 158(4) . O17 H172 O23B 0.944(18) 2.60(2) 3.506(6) 162(4) 2_645 O19 H191 O22B 0.955(18) 1.859(19) 2.798(6) 167(4) 3_566 O19 H191 O22A 0.955(18) 2.09(3) 2.931(6) 145(3) 3_566 _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.811 _refine_diff_density_min -1.055 _refine_diff_density_rms 0.088 data_5 _database_code_depnum_ccdc_archive 'CCDC 762704' #TrackingRef 'C003035J_5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ;1(C42 H30 N6 Ru1), 2(C7 H7 O3 S1), 4(H2 O) ; _chemical_formula_sum 'C56 H52 N6 O10 Ru S2' _chemical_formula_weight 1134.23 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' S S 0.1246 0.1234 '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' _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 9.1806(8) _cell_length_b 15.0165(14) _cell_length_c 19.4587(18) _cell_angle_alpha 83.288(2) _cell_angle_beta 80.129(2) _cell_angle_gamma 74.624(2) _cell_volume 2541.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 998 _cell_measurement_theta_min 2.822 _cell_measurement_theta_max 27.791 _exptl_crystal_description 'rectangular plates' _exptl_crystal_colour red _exptl_crystal_size_max 0.467 _exptl_crystal_size_mid 0.209 _exptl_crystal_size_min 0.124 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.482 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1172 _exptl_absorpt_coefficient_mu 0.458 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8798 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER SMART 1000 CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 268 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.05 _diffrn_reflns_number 23101 _diffrn_reflns_av_R_equivalents 0.0243 _diffrn_reflns_av_sigmaI/netI 0.0337 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 28.27 _reflns_number_total 11619 _reflns_number_gt 9965 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker,1995)' _computing_cell_refinement 'SAINT (Bruker,1995)' _computing_data_reduction 'SAINT and XPREP (Bruker, 1995)' _computing_structure_solution 'SIR97 (Altomare, et. al. 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ;ORTEPIII (Farrugia, 1997) WINGX-32 (Farrugia, 1999) ; _computing_publication_material 'enCIFer 1.0 (CCDC, 2003)' _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^)+(0.0100P)^2^+4.0000P] 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 11619 _refine_ls_number_parameters 697 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0445 _refine_ls_R_factor_gt 0.0351 _refine_ls_wR_factor_ref 0.0803 _refine_ls_wR_factor_gt 0.0759 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.001 _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 0.68726(2) 0.196059(12) 0.209720(9) 0.01762(5) Uani 1 1 d . . . S1 S 1.23448(7) 0.27867(4) -0.10114(3) 0.02488(12) Uani 1 1 d . . . S2 S 1.00871(7) 0.25146(4) 0.41464(3) 0.02737(13) Uani 1 1 d . . . O1 O 1.2262(2) 0.19593(13) -0.05497(11) 0.0439(5) Uani 1 1 d . . . O2 O 1.2970(2) 0.26019(13) -0.17297(9) 0.0366(4) Uani 1 1 d . . . O3 O 1.3082(2) 0.33735(13) -0.07217(9) 0.0331(4) Uani 1 1 d . . . O4 O 0.9211(2) 0.18146(13) 0.43396(10) 0.0378(4) Uani 1 1 d . . . O5 O 0.9790(2) 0.30316(13) 0.34895(9) 0.0372(4) Uani 1 1 d . . . O6 O 1.1703(2) 0.21317(14) 0.41906(10) 0.0386(4) Uani 1 1 d . . . N1 N 0.9214(2) 0.13922(13) 0.19378(10) 0.0214(4) Uani 1 1 d . . . N2 N 0.7252(2) 0.18187(12) 0.10813(9) 0.0188(4) Uani 1 1 d . . . N3 N 0.4688(2) 0.24809(13) 0.18537(9) 0.0200(4) Uani 1 1 d . . . N4 N 0.7237(2) 0.32560(12) 0.20713(9) 0.0192(4) Uani 1 1 d . . . N5 N 0.6381(2) 0.21851(12) 0.31024(9) 0.0183(4) Uani 1 1 d . . . N6 N 0.6295(2) 0.07503(13) 0.25180(9) 0.0196(4) Uani 1 1 d . . . C1 C 1.0168(3) 0.11936(17) 0.24172(13) 0.0276(5) Uani 1 1 d . . . H1 H 0.9758 0.1306 0.2891 0.033 Uiso 1 1 calc R . . C2 C 1.1722(3) 0.08312(19) 0.22484(14) 0.0349(6) Uani 1 1 d . . . H2 H 1.2363 0.0690 0.2602 0.042 Uiso 1 1 calc R . . C3 C 1.2334(3) 0.0676(2) 0.15618(15) 0.0396(7) Uani 1 1 d . . . H3 H 1.3400 0.0427 0.1437 0.048 Uiso 1 1 calc R . . C4 C 1.1373(3) 0.08893(19) 0.10554(14) 0.0325(6) Uani 1 1 d . . . H4 H 1.1776 0.0794 0.0579 0.039 Uiso 1 1 calc R . . C5 C 0.9822(3) 0.12422(16) 0.12514(12) 0.0225(5) Uani 1 1 d . . . C6 C 0.8696(2) 0.14905(15) 0.07561(11) 0.0207(4) Uani 1 1 d . . . C7 C 0.8983(3) 0.14420(16) 0.00345(12) 0.0233(5) Uani 1 1 d . . . H7 H 0.9998 0.1213 -0.0190 0.028 Uiso 1 1 calc R . . C8 C 0.7780(3) 0.17292(15) -0.03640(11) 0.0213(4) Uani 1 1 d . . . C9 C 0.6307(3) 0.20847(16) -0.00086(12) 0.0237(5) Uani 1 1 d . . . H9 H 0.5469 0.2298 -0.0263 0.028 Uiso 1 1 calc R . . C10 C 0.6074(2) 0.21255(16) 0.07105(11) 0.0212(4) Uani 1 1 d . . . C11 C 0.4609(3) 0.24931(16) 0.11548(11) 0.0218(4) Uani 1 1 d . . . C12 C 0.3238(3) 0.28408(19) 0.08951(13) 0.0310(6) Uani 1 1 d . . . H12 H 0.3198 0.2845 0.0410 0.037 Uiso 1 1 calc R . . C13 C 0.1927(3) 0.3183(2) 0.13531(14) 0.0370(6) Uani 1 1 d . . . H13 H 0.0982 0.3436 0.1182 0.044 Uiso 1 1 calc R . . C14 C 0.1993(3) 0.31568(19) 0.20582(13) 0.0323(6) Uani 1 1 d . . . H14 H 0.1097 0.3379 0.2378 0.039 Uiso 1 1 calc R . . C15 C 0.3389(3) 0.28003(16) 0.22895(12) 0.0252(5) Uani 1 1 d . . . H15 H 0.3435 0.2779 0.2775 0.030 Uiso 1 1 calc R . . C16 C 0.8043(3) 0.16664(16) -0.11358(11) 0.0224(5) Uani 1 1 d . . . C17 C 0.9477(3) 0.12359(18) -0.14900(13) 0.0307(5) Uani 1 1 d . . . H17 H 1.0304 0.0978 -0.1234 0.037 Uiso 1 1 calc R . . C18 C 0.9705(3) 0.11812(19) -0.22105(13) 0.0362(6) Uani 1 1 d . . . H18 H 1.0684 0.0888 -0.2442 0.043 Uiso 1 1 calc R . . C19 C 0.8517(3) 0.15508(19) -0.25934(13) 0.0335(6) Uani 1 1 d . . . H19 H 0.8674 0.1507 -0.3085 0.040 Uiso 1 1 calc R . . C20 C 0.7098(3) 0.19846(18) -0.22541(12) 0.0309(5) Uani 1 1 d . . . H20 H 0.6280 0.2247 -0.2514 0.037 Uiso 1 1 calc R . . C21 C 0.6864(3) 0.20380(18) -0.15347(12) 0.0280(5) Uani 1 1 d . . . H21 H 0.5881 0.2334 -0.1309 0.034 Uiso 1 1 calc R . . C22 C 0.7737(3) 0.37603(16) 0.15052(12) 0.0228(5) Uani 1 1 d . . . H22 H 0.7937 0.3512 0.1062 0.027 Uiso 1 1 calc R . . C23 C 0.7971(3) 0.46205(16) 0.15419(13) 0.0272(5) Uani 1 1 d . . . H23 H 0.8322 0.4958 0.1131 0.033 Uiso 1 1 calc R . . C24 C 0.7687(3) 0.49854(17) 0.21865(14) 0.0318(6) Uani 1 1 d . . . H24 H 0.7843 0.5577 0.2225 0.038 Uiso 1 1 calc R . . C25 C 0.7173(3) 0.44760(16) 0.27756(13) 0.0270(5) Uani 1 1 d . . . H25 H 0.6971 0.4718 0.3222 0.032 Uiso 1 1 calc R . . C26 C 0.6954(2) 0.36116(15) 0.27110(11) 0.0203(4) Uani 1 1 d . . . C27 C 0.6411(2) 0.30147(15) 0.33014(11) 0.0201(4) Uani 1 1 d . . . C28 C 0.5891(3) 0.32356(16) 0.39879(11) 0.0216(4) Uani 1 1 d . . . H28 H 0.5917 0.3816 0.4128 0.026 Uiso 1 1 calc R . . C29 C 0.5326(2) 0.25983(16) 0.44741(11) 0.0212(4) Uani 1 1 d . . . C30 C 0.5307(2) 0.17503(16) 0.42532(11) 0.0213(4) Uani 1 1 d . . . H30 H 0.4935 0.1307 0.4575 0.026 Uiso 1 1 calc R . . C31 C 0.5837(2) 0.15577(15) 0.35603(11) 0.0198(4) Uani 1 1 d . . . C32 C 0.5792(2) 0.07350(15) 0.32247(11) 0.0203(4) Uani 1 1 d . . . C33 C 0.5208(3) 0.00180(16) 0.35758(12) 0.0253(5) Uani 1 1 d . . . H33 H 0.4869 0.0017 0.4065 0.030 Uiso 1 1 calc R . . C34 C 0.5122(3) -0.06967(16) 0.32068(13) 0.0277(5) Uani 1 1 d . . . H34 H 0.4696 -0.1183 0.3438 0.033 Uiso 1 1 calc R . . C35 C 0.5665(3) -0.06954(16) 0.24970(13) 0.0279(5) Uani 1 1 d . . . H35 H 0.5642 -0.1188 0.2237 0.033 Uiso 1 1 calc R . . C36 C 0.6241(3) 0.00358(16) 0.21726(12) 0.0242(5) Uani 1 1 d . . . H36 H 0.6614 0.0034 0.1686 0.029 Uiso 1 1 calc R . . C37 C 0.4714(3) 0.28272(16) 0.52062(11) 0.0227(5) Uani 1 1 d . . . C38 C 0.5413(3) 0.33167(18) 0.55593(13) 0.0292(5) Uani 1 1 d . . . H38 H 0.6262 0.3535 0.5324 0.035 Uiso 1 1 calc R . . C39 C 0.4870(3) 0.34856(19) 0.62536(13) 0.0350(6) Uani 1 1 d . . . H39 H 0.5365 0.3806 0.6496 0.042 Uiso 1 1 calc R . . C40 C 0.3609(3) 0.31902(18) 0.65958(13) 0.0340(6) Uani 1 1 d . . . H40 H 0.3244 0.3303 0.7073 0.041 Uiso 1 1 calc R . . C41 C 0.2889(3) 0.27331(18) 0.62433(13) 0.0321(6) Uani 1 1 d . . . H41 H 0.2011 0.2543 0.6475 0.039 Uiso 1 1 calc R . . C42 C 0.3432(3) 0.25464(17) 0.55512(12) 0.0275(5) Uani 1 1 d . . . H42 H 0.2929 0.2227 0.5312 0.033 Uiso 1 1 calc R . . C43 C 1.0422(3) 0.34358(16) -0.10259(12) 0.0251(5) Uani 1 1 d . . . C44 C 0.9733(3) 0.34711(18) -0.16115(14) 0.0321(6) Uani 1 1 d . . . H44 H 1.0284 0.3154 -0.2008 0.039 Uiso 1 1 calc R . . C45 C 0.8226(3) 0.39747(19) -0.16139(16) 0.0392(7) Uani 1 1 d . . . H45 H 0.7756 0.3995 -0.2016 0.047 Uiso 1 1 calc R . . C46 C 0.7395(3) 0.44465(19) -0.10464(17) 0.0398(7) Uani 1 1 d . . . C47 C 0.8116(3) 0.4421(2) -0.04676(16) 0.0422(7) Uani 1 1 d . . . H47 H 0.7573 0.4753 -0.0077 0.051 Uiso 1 1 calc R . . C48 C 0.9617(3) 0.3918(2) -0.04549(14) 0.0350(6) Uani 1 1 d . . . H48 H 1.0094 0.3904 -0.0056 0.042 Uiso 1 1 calc R . . C49 C 0.5749(3) 0.4969(2) -0.1057(2) 0.0595(10) Uani 1 1 d . . . H49A H 0.5646 0.5325 -0.1510 0.089 Uiso 1 1 calc R . . H49B H 0.5425 0.5393 -0.0682 0.089 Uiso 1 1 calc R . . H49C H 0.5106 0.4530 -0.0988 0.089 Uiso 1 1 calc R . . C50 C 0.9387(3) 0.33218(17) 0.48008(13) 0.0271(5) Uani 1 1 d . . . C51 C 0.8770(3) 0.42506(18) 0.46189(14) 0.0315(5) Uani 1 1 d . . . H51 H 0.8722 0.4462 0.4142 0.038 Uiso 1 1 calc R . . C52 C 0.8221(3) 0.48729(18) 0.51372(15) 0.0353(6) Uani 1 1 d . . . H52 H 0.7793 0.5507 0.5009 0.042 Uiso 1 1 calc R . . C53 C 0.8288(3) 0.45829(19) 0.58368(15) 0.0346(6) Uani 1 1 d . . . C54 C 0.8907(3) 0.36477(19) 0.60097(14) 0.0346(6) Uani 1 1 d . . . H54 H 0.8958 0.3436 0.6487 0.041 Uiso 1 1 calc R . . C55 C 0.9450(3) 0.30193(19) 0.55009(13) 0.0316(5) Uani 1 1 d . . . H55 H 0.9864 0.2384 0.5630 0.038 Uiso 1 1 calc R . . C56 C 0.7738(4) 0.5266(2) 0.63984(17) 0.0470(7) Uani 1 1 d . . . H56A H 0.7590 0.5899 0.6179 0.070 Uiso 1 1 calc R . . H56B H 0.8500 0.5156 0.6716 0.070 Uiso 1 1 calc R . . H56C H 0.6768 0.5183 0.6663 0.070 Uiso 1 1 calc R . . O7 O 0.2717(2) 0.04354(14) 0.49748(11) 0.0403(5) Uani 1 1 d D . . H71 H 0.203(3) 0.034(2) 0.5394(11) 0.048 Uiso 1 1 d D . . H72 H 0.228(3) 0.0997(15) 0.4731(13) 0.048 Uiso 1 1 d D . . O8 O 0.9366(3) 0.00273(16) 0.39301(11) 0.0473(5) Uani 1 1 d D . . H81 H 1.031(3) -0.0351(17) 0.4091(17) 0.057 Uiso 1 1 d D . . H82 H 0.927(3) 0.0651(12) 0.4040(17) 0.057 Uiso 1 1 d D . . O9 O 0.2105(3) -0.10229(15) 0.43621(11) 0.0465(5) Uani 1 1 d D . . H91 H 0.171(4) -0.1357(19) 0.4770(12) 0.056 Uiso 1 1 d D . . H92 H 0.242(4) -0.0528(17) 0.4523(15) 0.056 Uiso 1 1 d D . . O10A O 0.6006(7) -0.0144(5) 0.0530(3) 0.0745(14) Uiso 0.50 1 d P . . O10B O 0.5208(12) -0.0512(7) 0.0558(5) 0.0745(14) Uiso 0.30 1 d P . . O10C O 0.6725(19) -0.0136(11) 0.0525(8) 0.0745(14) Uiso 0.20 1 d P . . 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 0.01847(9) 0.01937(9) 0.01466(8) -0.00114(6) -0.00149(6) -0.00475(6) S1 0.0222(3) 0.0263(3) 0.0223(3) 0.0038(2) -0.0013(2) -0.0031(2) S2 0.0244(3) 0.0306(3) 0.0261(3) -0.0005(2) -0.0012(2) -0.0075(2) O1 0.0330(10) 0.0348(11) 0.0544(13) 0.0203(9) -0.0034(9) -0.0042(8) O2 0.0337(10) 0.0437(11) 0.0262(9) -0.0077(8) 0.0007(8) 0.0001(8) O3 0.0269(9) 0.0390(10) 0.0324(10) -0.0016(8) -0.0082(7) -0.0048(8) O4 0.0402(11) 0.0346(10) 0.0397(11) -0.0030(8) 0.0012(9) -0.0158(9) O5 0.0406(11) 0.0427(11) 0.0251(9) 0.0020(8) -0.0012(8) -0.0092(9) O6 0.0247(9) 0.0442(11) 0.0441(11) -0.0094(9) -0.0039(8) -0.0017(8) N1 0.0219(9) 0.0210(9) 0.0210(9) -0.0007(7) -0.0037(7) -0.0047(7) N2 0.0181(9) 0.0197(9) 0.0176(9) -0.0015(7) -0.0015(7) -0.0039(7) N3 0.0200(9) 0.0222(9) 0.0171(9) -0.0021(7) -0.0006(7) -0.0049(7) N4 0.0179(9) 0.0205(9) 0.0180(9) -0.0002(7) -0.0024(7) -0.0036(7) N5 0.0181(9) 0.0204(9) 0.0165(9) -0.0013(7) -0.0031(7) -0.0044(7) N6 0.0187(9) 0.0204(9) 0.0194(9) -0.0016(7) -0.0031(7) -0.0039(7) C1 0.0306(13) 0.0289(12) 0.0235(12) 0.0009(10) -0.0085(10) -0.0059(10) C2 0.0263(13) 0.0434(16) 0.0338(14) 0.0000(12) -0.0140(11) -0.0021(11) C3 0.0213(13) 0.0538(18) 0.0403(15) -0.0068(13) -0.0084(11) 0.0003(12) C4 0.0231(12) 0.0434(15) 0.0272(13) -0.0062(11) -0.0021(10) -0.0011(11) C5 0.0210(11) 0.0249(11) 0.0210(11) -0.0020(9) -0.0040(9) -0.0037(9) C6 0.0190(11) 0.0218(11) 0.0206(11) -0.0020(9) -0.0016(8) -0.0045(8) C7 0.0178(11) 0.0289(12) 0.0214(11) -0.0043(9) 0.0016(9) -0.0043(9) C8 0.0218(11) 0.0233(11) 0.0185(10) -0.0015(9) -0.0006(8) -0.0064(9) C9 0.0203(11) 0.0295(12) 0.0197(11) -0.0012(9) -0.0036(9) -0.0036(9) C10 0.0176(10) 0.0260(11) 0.0187(10) -0.0016(9) -0.0009(8) -0.0044(9) C11 0.0198(11) 0.0266(12) 0.0173(10) -0.0037(9) 0.0006(8) -0.0044(9) C12 0.0220(12) 0.0469(16) 0.0206(12) -0.0047(11) -0.0022(9) -0.0025(11) C13 0.0192(12) 0.0568(18) 0.0286(13) -0.0045(12) -0.0028(10) 0.0014(11) C14 0.0211(12) 0.0438(15) 0.0261(12) -0.0065(11) 0.0044(10) -0.0014(11) C15 0.0246(12) 0.0300(12) 0.0190(11) -0.0047(9) 0.0019(9) -0.0051(10) C16 0.0245(11) 0.0245(11) 0.0187(11) -0.0023(9) -0.0006(9) -0.0081(9) C17 0.0276(13) 0.0381(14) 0.0222(12) -0.0049(10) 0.0000(10) -0.0022(11) C18 0.0361(15) 0.0418(15) 0.0240(13) -0.0084(11) 0.0050(11) -0.0017(12) C19 0.0447(15) 0.0384(15) 0.0169(11) -0.0048(10) 0.0017(10) -0.0123(12) C20 0.0349(14) 0.0385(14) 0.0207(12) -0.0002(10) -0.0054(10) -0.0116(11) C21 0.0252(12) 0.0376(14) 0.0208(11) -0.0032(10) 0.0002(9) -0.0089(10) C22 0.0209(11) 0.0242(11) 0.0211(11) 0.0011(9) -0.0012(9) -0.0042(9) C23 0.0277(12) 0.0237(12) 0.0270(12) 0.0029(9) 0.0027(10) -0.0071(10) C24 0.0388(14) 0.0220(12) 0.0347(14) -0.0020(10) 0.0005(11) -0.0114(10) C25 0.0331(13) 0.0238(12) 0.0245(12) -0.0043(9) -0.0009(10) -0.0088(10) C26 0.0186(10) 0.0220(11) 0.0195(10) -0.0003(8) -0.0035(8) -0.0035(8) C27 0.0188(10) 0.0222(11) 0.0199(11) -0.0015(8) -0.0035(8) -0.0057(8) C28 0.0225(11) 0.0229(11) 0.0208(11) -0.0041(9) -0.0040(9) -0.0062(9) C29 0.0183(10) 0.0258(11) 0.0189(10) -0.0011(9) -0.0039(8) -0.0039(9) C30 0.0213(11) 0.0250(11) 0.0176(10) 0.0009(9) -0.0024(8) -0.0073(9) C31 0.0187(10) 0.0209(11) 0.0195(10) 0.0003(8) -0.0042(8) -0.0042(8) C32 0.0197(11) 0.0212(11) 0.0196(10) -0.0012(8) -0.0036(8) -0.0041(8) C33 0.0266(12) 0.0256(12) 0.0226(11) 0.0002(9) -0.0016(9) -0.0070(9) C34 0.0283(12) 0.0221(12) 0.0326(13) 0.0007(10) -0.0031(10) -0.0081(10) C35 0.0313(13) 0.0220(12) 0.0322(13) -0.0071(10) -0.0053(10) -0.0073(10) C36 0.0261(12) 0.0244(11) 0.0219(11) -0.0052(9) -0.0032(9) -0.0049(9) C37 0.0230(11) 0.0241(11) 0.0184(11) -0.0015(9) -0.0031(9) -0.0012(9) C38 0.0283(13) 0.0353(14) 0.0250(12) -0.0077(10) -0.0013(10) -0.0087(10) C39 0.0399(15) 0.0397(15) 0.0265(13) -0.0138(11) -0.0053(11) -0.0067(12) C40 0.0424(15) 0.0327(14) 0.0198(12) -0.0062(10) 0.0033(10) -0.0005(11) C41 0.0321(13) 0.0341(14) 0.0252(12) -0.0023(10) 0.0050(10) -0.0054(11) C42 0.0279(12) 0.0302(13) 0.0234(12) -0.0032(10) -0.0011(9) -0.0069(10) C43 0.0234(12) 0.0233(11) 0.0268(12) 0.0048(9) -0.0024(9) -0.0065(9) C44 0.0347(14) 0.0265(13) 0.0369(14) -0.0001(11) -0.0114(11) -0.0080(11) C45 0.0350(15) 0.0354(15) 0.0519(17) 0.0078(13) -0.0213(13) -0.0122(12) C46 0.0245(13) 0.0333(14) 0.0573(19) 0.0130(13) -0.0068(12) -0.0064(11) C47 0.0299(14) 0.0469(17) 0.0386(16) 0.0030(13) 0.0056(12) 0.0005(12) C48 0.0269(13) 0.0454(16) 0.0273(13) 0.0017(11) -0.0011(10) -0.0035(11) C49 0.0258(15) 0.054(2) 0.089(3) 0.0201(19) -0.0100(16) -0.0023(14) C50 0.0216(11) 0.0311(13) 0.0282(12) -0.0006(10) -0.0028(9) -0.0068(10) C51 0.0272(13) 0.0337(14) 0.0341(14) 0.0041(11) -0.0064(10) -0.0104(11) C52 0.0298(13) 0.0270(13) 0.0493(17) -0.0024(12) -0.0074(12) -0.0064(11) C53 0.0239(13) 0.0371(14) 0.0440(16) -0.0100(12) -0.0020(11) -0.0086(11) C54 0.0304(14) 0.0410(15) 0.0306(13) -0.0038(11) -0.0046(11) -0.0055(11) C55 0.0280(13) 0.0328(13) 0.0317(13) 0.0001(11) -0.0039(10) -0.0047(10) C56 0.0395(16) 0.0462(18) 0.0544(19) -0.0191(15) -0.0029(14) -0.0054(13) O7 0.0339(11) 0.0400(11) 0.0443(12) 0.0037(9) -0.0010(9) -0.0106(9) O8 0.0570(14) 0.0473(13) 0.0377(11) -0.0042(10) -0.0011(10) -0.0166(11) O9 0.0528(13) 0.0402(12) 0.0439(12) -0.0024(9) 0.0080(10) -0.0171(10) _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 N2 1.9742(18) . ? Ru1 N5 1.9785(18) . ? Ru1 N4 2.0531(18) . ? Ru1 N3 2.0651(18) . ? Ru1 N6 2.0662(18) . ? Ru1 N1 2.0754(19) . ? S1 O2 1.4460(18) . ? S1 O3 1.4544(19) . ? S1 O1 1.4568(18) . ? S1 C43 1.779(2) . ? S2 O5 1.4444(19) . ? S2 O6 1.4560(19) . ? S2 O4 1.4648(19) . ? S2 C50 1.781(3) . ? N1 C1 1.342(3) . ? N1 C5 1.376(3) . ? N2 C10 1.353(3) . ? N2 C6 1.356(3) . ? N3 C15 1.348(3) . ? N3 C11 1.372(3) . ? N4 C22 1.347(3) . ? N4 C26 1.369(3) . ? N5 C31 1.354(3) . ? N5 C27 1.355(3) . ? N6 C36 1.346(3) . ? N6 C32 1.373(3) . ? C1 C2 1.382(4) . ? C1 H1 0.9500 . ? C2 C3 1.379(4) . ? C2 H2 0.9500 . ? C3 C4 1.388(4) . ? C3 H3 0.9500 . ? C4 C5 1.384(3) . ? C4 H4 0.9500 . ? C5 C6 1.480(3) . ? C6 C7 1.390(3) . ? C7 C8 1.403(3) . ? C7 H7 0.9500 . ? C8 C9 1.405(3) . ? C8 C16 1.490(3) . ? C9 C10 1.385(3) . ? C9 H9 0.9500 . ? C10 C11 1.477(3) . ? C11 C12 1.385(3) . ? C12 C13 1.385(3) . ? C12 H12 0.9500 . ? C13 C14 1.379(4) . ? C13 H13 0.9500 . ? C14 C15 1.382(3) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C21 1.397(3) . ? C16 C17 1.403(3) . ? C17 C18 1.390(3) . ? C17 H17 0.9500 . ? C18 C19 1.383(4) . ? C18 H18 0.9500 . ? C19 C20 1.383(4) . ? C19 H19 0.9500 . ? C20 C21 1.388(3) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.376(3) . ? C22 H22 0.9500 . ? C23 C24 1.384(3) . ? C23 H23 0.9500 . ? C24 C25 1.387(3) . ? C24 H24 0.9500 . ? C25 C26 1.388(3) . ? C25 H25 0.9500 . ? C26 C27 1.473(3) . ? C27 C28 1.387(3) . ? C28 C29 1.401(3) . ? C28 H28 0.9500 . ? C29 C30 1.396(3) . ? C29 C37 1.484(3) . ? C30 C31 1.389(3) . ? C30 H30 0.9500 . ? C31 C32 1.476(3) . ? C32 C33 1.387(3) . ? C33 C34 1.385(3) . ? C33 H33 0.9500 . ? C34 C35 1.386(3) . ? C34 H34 0.9500 . ? C35 C36 1.384(3) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.393(3) . ? C37 C38 1.394(3) . ? C38 C39 1.386(3) . ? C38 H38 0.9500 . ? C39 C40 1.385(4) . ? C39 H39 0.9500 . ? C40 C41 1.373(4) . ? C40 H40 0.9500 . ? C41 C42 1.387(3) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.385(3) . ? C43 C48 1.388(4) . ? C44 C45 1.390(4) . ? C44 H44 0.9500 . ? C45 C46 1.382(4) . ? C45 H45 0.9500 . ? C46 C47 1.393(4) . ? C46 C49 1.510(4) . ? C47 C48 1.388(4) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 C51 1.388(3) . ? C50 C55 1.391(3) . ? C51 C52 1.393(4) . ? C51 H51 0.9500 . ? C52 C53 1.387(4) . ? C52 H52 0.9500 . ? C53 C54 1.393(4) . ? C53 C56 1.516(4) . ? C54 C55 1.385(4) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? O7 H71 0.962(16) . ? O7 H72 0.944(17) . ? O8 H81 0.982(17) . ? O8 H82 0.963(17) . ? O9 H91 0.957(17) . ? O9 H92 0.967(17) . ? O10A O10C 0.662(16) . ? O10A O10B 1.020(10) . ? O10B O10C 1.625(18) . ? 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 N2 Ru1 N5 175.93(8) . . ? N2 Ru1 N4 98.54(7) . . ? N5 Ru1 N4 79.18(7) . . ? N2 Ru1 N3 79.56(7) . . ? N5 Ru1 N3 97.13(7) . . ? N4 Ru1 N3 92.91(7) . . ? N2 Ru1 N6 103.12(7) . . ? N5 Ru1 N6 79.09(7) . . ? N4 Ru1 N6 158.27(7) . . ? N3 Ru1 N6 89.34(7) . . ? N2 Ru1 N1 78.71(7) . . ? N5 Ru1 N1 104.57(7) . . ? N4 Ru1 N1 89.91(7) . . ? N3 Ru1 N1 158.27(7) . . ? N6 Ru1 N1 95.96(7) . . ? O2 S1 O3 113.21(11) . . ? O2 S1 O1 114.02(12) . . ? O3 S1 O1 111.40(12) . . ? O2 S1 C43 105.87(11) . . ? O3 S1 C43 105.73(11) . . ? O1 S1 C43 105.80(11) . . ? O5 S2 O6 113.81(12) . . ? O5 S2 O4 112.72(12) . . ? O6 S2 O4 112.03(12) . . ? O5 S2 C50 106.16(12) . . ? O6 S2 C50 106.25(11) . . ? O4 S2 C50 105.07(11) . . ? C1 N1 C5 118.3(2) . . ? C1 N1 Ru1 127.45(16) . . ? C5 N1 Ru1 114.19(14) . . ? C10 N2 C6 120.84(19) . . ? C10 N2 Ru1 118.88(14) . . ? C6 N2 Ru1 120.05(15) . . ? C15 N3 C11 118.39(19) . . ? C15 N3 Ru1 128.14(15) . . ? C11 N3 Ru1 113.47(14) . . ? C22 N4 C26 118.71(19) . . ? C22 N4 Ru1 127.00(15) . . ? C26 N4 Ru1 114.28(14) . . ? C31 N5 C27 121.42(18) . . ? C31 N5 Ru1 119.09(14) . . ? C27 N5 Ru1 118.94(14) . . ? C36 N6 C32 118.23(19) . . ? C36 N6 Ru1 127.53(15) . . ? C32 N6 Ru1 114.00(14) . . ? N1 C1 C2 122.5(2) . . ? N1 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C3 C2 C1 119.3(2) . . ? C3 C2 H2 120.3 . . ? C1 C2 H2 120.3 . . ? C2 C3 C4 119.2(2) . . ? C2 C3 H3 120.4 . . ? C4 C3 H3 120.4 . . ? C5 C4 C3 119.4(2) . . ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? N1 C5 C4 121.3(2) . . ? N1 C5 C6 114.83(19) . . ? C4 C5 C6 123.9(2) . . ? N2 C6 C7 120.4(2) . . ? N2 C6 C5 112.15(19) . . ? C7 C6 C5 127.5(2) . . ? C6 C7 C8 120.3(2) . . ? C6 C7 H7 119.9 . . ? C8 C7 H7 119.9 . . ? C7 C8 C9 117.5(2) . . ? C7 C8 C16 121.7(2) . . ? C9 C8 C16 120.8(2) . . ? C10 C9 C8 120.3(2) . . ? C10 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? N2 C10 C9 120.7(2) . . ? N2 C10 C11 112.65(19) . . ? C9 C10 C11 126.7(2) . . ? N3 C11 C12 121.3(2) . . ? N3 C11 C10 115.37(19) . . ? C12 C11 C10 123.3(2) . . ? C13 C12 C11 119.0(2) . . ? C13 C12 H12 120.5 . . ? C11 C12 H12 120.5 . . ? C14 C13 C12 120.0(2) . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C13 C14 C15 118.6(2) . . ? C13 C14 H14 120.7 . . ? C15 C14 H14 120.7 . . ? N3 C15 C14 122.7(2) . . ? N3 C15 H15 118.7 . . ? C14 C15 H15 118.7 . . ? C21 C16 C17 117.5(2) . . ? C21 C16 C8 121.0(2) . . ? C17 C16 C8 121.5(2) . . ? C18 C17 C16 120.9(2) . . ? C18 C17 H17 119.5 . . ? C16 C17 H17 119.5 . . ? C19 C18 C17 120.5(2) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C20 C19 C18 119.4(2) . . ? C20 C19 H19 120.3 . . ? C18 C19 H19 120.3 . . ? C19 C20 C21 120.2(2) . . ? C19 C20 H20 119.9 . . ? C21 C20 H20 119.9 . . ? C20 C21 C16 121.5(2) . . ? C20 C21 H21 119.3 . . ? C16 C21 H21 119.3 . . ? N4 C22 C23 122.8(2) . . ? N4 C22 H22 118.6 . . ? C23 C22 H22 118.6 . . ? C22 C23 C24 118.9(2) . . ? C22 C23 H23 120.5 . . ? C24 C23 H23 120.5 . . ? C23 C24 C25 119.1(2) . . ? C23 C24 H24 120.4 . . ? C25 C24 H24 120.4 . . ? C24 C25 C26 119.8(2) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? N4 C26 C25 120.7(2) . . ? N4 C26 C27 115.13(19) . . ? C25 C26 C27 124.2(2) . . ? N5 C27 C28 120.2(2) . . ? N5 C27 C26 112.29(19) . . ? C28 C27 C26 127.4(2) . . ? C27 C28 C29 119.6(2) . . ? C27 C28 H28 120.2 . . ? C29 C28 H28 120.2 . . ? C30 C29 C28 118.8(2) . . ? C30 C29 C37 120.3(2) . . ? C28 C29 C37 120.9(2) . . ? C31 C30 C29 119.7(2) . . ? C31 C30 H30 120.2 . . ? C29 C30 H30 120.2 . . ? N5 C31 C30 120.2(2) . . ? N5 C31 C32 112.65(19) . . ? C30 C31 C32 127.0(2) . . ? N6 C32 C33 121.4(2) . . ? N6 C32 C31 114.93(19) . . ? C33 C32 C31 123.6(2) . . ? C34 C33 C32 119.4(2) . . ? C34 C33 H33 120.3 . . ? C32 C33 H33 120.3 . . ? C33 C34 C35 119.3(2) . . ? C33 C34 H34 120.4 . . ? C35 C34 H34 120.4 . . ? C36 C35 C34 118.9(2) . . ? C36 C35 H35 120.6 . . ? C34 C35 H35 120.6 . . ? N6 C36 C35 122.7(2) . . ? N6 C36 H36 118.6 . . ? C35 C36 H36 118.6 . . ? C42 C37 C38 119.1(2) . . ? C42 C37 C29 120.0(2) . . ? C38 C37 C29 120.8(2) . . ? C39 C38 C37 120.1(2) . . ? C39 C38 H38 120.0 . . ? C37 C38 H38 120.0 . . ? C40 C39 C38 120.3(2) . . ? C40 C39 H39 119.8 . . ? C38 C39 H39 119.8 . . ? C41 C40 C39 119.8(2) . . ? C41 C40 H40 120.1 . . ? C39 C40 H40 120.1 . . ? C40 C41 C42 120.6(2) . . ? C40 C41 H41 119.7 . . ? C42 C41 H41 119.7 . . ? C41 C42 C37 120.1(2) . . ? C41 C42 H42 120.0 . . ? C37 C42 H42 120.0 . . ? C44 C43 C48 119.9(2) . . ? C44 C43 S1 119.98(19) . . ? C48 C43 S1 120.14(19) . . ? C43 C44 C45 119.4(3) . . ? C43 C44 H44 120.3 . . ? C45 C44 H44 120.3 . . ? C46 C45 C44 121.7(3) . . ? C46 C45 H45 119.2 . . ? C44 C45 H45 119.2 . . ? C45 C46 C47 118.2(2) . . ? C45 C46 C49 120.5(3) . . ? C47 C46 C49 121.3(3) . . ? C48 C47 C46 120.9(3) . . ? C48 C47 H47 119.6 . . ? C46 C47 H47 119.6 . . ? C47 C48 C43 119.9(3) . . ? C47 C48 H48 120.0 . . ? C43 C48 H48 120.0 . . ? C46 C49 H49A 109.5 . . ? C46 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C46 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C51 C50 C55 119.6(2) . . ? C51 C50 S2 120.58(19) . . ? C55 C50 S2 119.81(19) . . ? C50 C51 C52 119.9(2) . . ? C50 C51 H51 120.1 . . ? C52 C51 H51 120.1 . . ? C53 C52 C51 121.1(3) . . ? C53 C52 H52 119.4 . . ? C51 C52 H52 119.4 . . ? C52 C53 C54 118.2(2) . . ? C52 C53 C56 121.1(3) . . ? C54 C53 C56 120.7(3) . . ? C55 C54 C53 121.4(3) . . ? C55 C54 H54 119.3 . . ? C53 C54 H54 119.3 . . ? C54 C55 C50 119.8(2) . . ? C54 C55 H55 120.1 . . ? C50 C55 H55 120.1 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? H71 O7 H72 109(2) . . ? H81 O8 H82 106(2) . . ? H91 O9 H92 107(2) . . ? O10C O10A O10B 149(2) . . ? O10A O10B O10C 11.9(8) . . ? O10A O10C O10B 18.6(13) . . ? 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 N2 Ru1 N1 C1 179.6(2) . . . . ? N5 Ru1 N1 C1 2.1(2) . . . . ? N4 Ru1 N1 C1 80.8(2) . . . . ? N3 Ru1 N1 C1 178.49(19) . . . . ? N6 Ru1 N1 C1 -78.2(2) . . . . ? N2 Ru1 N1 C5 1.99(15) . . . . ? N5 Ru1 N1 C5 -175.53(15) . . . . ? N4 Ru1 N1 C5 -96.73(16) . . . . ? N3 Ru1 N1 C5 0.9(3) . . . . ? N6 Ru1 N1 C5 104.23(16) . . . . ? N5 Ru1 N2 C10 -33.0(11) . . . . ? N4 Ru1 N2 C10 -88.73(17) . . . . ? N3 Ru1 N2 C10 2.67(16) . . . . ? N6 Ru1 N2 C10 89.51(17) . . . . ? N1 Ru1 N2 C10 -176.92(17) . . . . ? N5 Ru1 N2 C6 141.5(10) . . . . ? N4 Ru1 N2 C6 85.79(17) . . . . ? N3 Ru1 N2 C6 177.20(18) . . . . ? N6 Ru1 N2 C6 -95.96(17) . . . . ? N1 Ru1 N2 C6 -2.40(16) . . . . ? N2 Ru1 N3 C15 178.6(2) . . . . ? N5 Ru1 N3 C15 -3.8(2) . . . . ? N4 Ru1 N3 C15 -83.3(2) . . . . ? N6 Ru1 N3 C15 75.1(2) . . . . ? N1 Ru1 N3 C15 179.63(19) . . . . ? N2 Ru1 N3 C11 -1.79(15) . . . . ? N5 Ru1 N3 C11 175.82(15) . . . . ? N4 Ru1 N3 C11 96.37(16) . . . . ? N6 Ru1 N3 C11 -105.26(16) . . . . ? N1 Ru1 N3 C11 -0.7(3) . . . . ? N2 Ru1 N4 C22 -5.75(19) . . . . ? N5 Ru1 N4 C22 177.67(19) . . . . ? N3 Ru1 N4 C22 -85.62(19) . . . . ? N6 Ru1 N4 C22 178.86(18) . . . . ? N1 Ru1 N4 C22 72.82(19) . . . . ? N2 Ru1 N4 C26 175.49(15) . . . . ? N5 Ru1 N4 C26 -1.09(15) . . . . ? N3 Ru1 N4 C26 95.62(15) . . . . ? N6 Ru1 N4 C26 0.1(3) . . . . ? N1 Ru1 N4 C26 -105.94(15) . . . . ? N2 Ru1 N5 C31 118.7(10) . . . . ? N4 Ru1 N5 C31 175.03(17) . . . . ? N3 Ru1 N5 C31 83.42(16) . . . . ? N6 Ru1 N5 C31 -4.52(16) . . . . ? N1 Ru1 N5 C31 -97.91(16) . . . . ? N2 Ru1 N5 C27 -52.9(11) . . . . ? N4 Ru1 N5 C27 3.43(16) . . . . ? N3 Ru1 N5 C27 -88.18(16) . . . . ? N6 Ru1 N5 C27 -176.12(17) . . . . ? N1 Ru1 N5 C27 90.49(16) . . . . ? N2 Ru1 N6 C36 1.7(2) . . . . ? N5 Ru1 N6 C36 178.2(2) . . . . ? N4 Ru1 N6 C36 177.00(18) . . . . ? N3 Ru1 N6 C36 80.80(19) . . . . ? N1 Ru1 N6 C36 -78.07(19) . . . . ? N2 Ru1 N6 C32 -172.42(15) . . . . ? N5 Ru1 N6 C32 4.08(15) . . . . ? N4 Ru1 N6 C32 2.9(3) . . . . ? N3 Ru1 N6 C32 -93.31(15) . . . . ? N1 Ru1 N6 C32 107.81(15) . . . . ? C5 N1 C1 C2 -1.2(4) . . . . ? Ru1 N1 C1 C2 -178.66(19) . . . . ? N1 C1 C2 C3 0.9(4) . . . . ? C1 C2 C3 C4 0.1(4) . . . . ? C2 C3 C4 C5 -0.7(4) . . . . ? C1 N1 C5 C4 0.5(3) . . . . ? Ru1 N1 C5 C4 178.29(19) . . . . ? C1 N1 C5 C6 -179.2(2) . . . . ? Ru1 N1 C5 C6 -1.4(2) . . . . ? C3 C4 C5 N1 0.5(4) . . . . ? C3 C4 C5 C6 -179.9(2) . . . . ? C10 N2 C6 C7 -1.6(3) . . . . ? Ru1 N2 C6 C7 -176.06(16) . . . . ? C10 N2 C6 C5 176.69(19) . . . . ? Ru1 N2 C6 C5 2.3(2) . . . . ? N1 C5 C6 N2 -0.4(3) . . . . ? C4 C5 C6 N2 179.9(2) . . . . ? N1 C5 C6 C7 177.8(2) . . . . ? C4 C5 C6 C7 -1.9(4) . . . . ? N2 C6 C7 C8 -0.2(3) . . . . ? C5 C6 C7 C8 -178.3(2) . . . . ? C6 C7 C8 C9 1.7(3) . . . . ? C6 C7 C8 C16 -178.6(2) . . . . ? C7 C8 C9 C10 -1.3(3) . . . . ? C16 C8 C9 C10 178.9(2) . . . . ? C6 N2 C10 C9 2.0(3) . . . . ? Ru1 N2 C10 C9 176.50(17) . . . . ? C6 N2 C10 C11 -177.42(19) . . . . ? Ru1 N2 C10 C11 -2.9(3) . . . . ? C8 C9 C10 N2 -0.5(3) . . . . ? C8 C9 C10 C11 178.9(2) . . . . ? C15 N3 C11 C12 1.3(3) . . . . ? Ru1 N3 C11 C12 -178.40(19) . . . . ? C15 N3 C11 C10 -179.5(2) . . . . ? Ru1 N3 C11 C10 0.8(2) . . . . ? N2 C10 C11 N3 1.3(3) . . . . ? C9 C10 C11 N3 -178.1(2) . . . . ? N2 C10 C11 C12 -179.5(2) . . . . ? C9 C10 C11 C12 1.1(4) . . . . ? N3 C11 C12 C13 0.1(4) . . . . ? C10 C11 C12 C13 -179.1(2) . . . . ? C11 C12 C13 C14 -1.3(4) . . . . ? C12 C13 C14 C15 1.1(4) . . . . ? C11 N3 C15 C14 -1.5(3) . . . . ? Ru1 N3 C15 C14 178.17(19) . . . . ? C13 C14 C15 N3 0.3(4) . . . . ? C7 C8 C16 C21 -173.6(2) . . . . ? C9 C8 C16 C21 6.1(3) . . . . ? C7 C8 C16 C17 6.2(3) . . . . ? C9 C8 C16 C17 -174.0(2) . . . . ? C21 C16 C17 C18 -0.2(4) . . . . ? C8 C16 C17 C18 179.9(2) . . . . ? C16 C17 C18 C19 -0.1(4) . . . . ? C17 C18 C19 C20 0.6(4) . . . . ? C18 C19 C20 C21 -0.8(4) . . . . ? C19 C20 C21 C16 0.5(4) . . . . ? C17 C16 C21 C20 0.0(4) . . . . ? C8 C16 C21 C20 179.9(2) . . . . ? C26 N4 C22 C23 -0.2(3) . . . . ? Ru1 N4 C22 C23 -178.91(17) . . . . ? N4 C22 C23 C24 0.2(4) . . . . ? C22 C23 C24 C25 -0.2(4) . . . . ? C23 C24 C25 C26 0.1(4) . . . . ? C22 N4 C26 C25 0.2(3) . . . . ? Ru1 N4 C26 C25 179.02(17) . . . . ? C22 N4 C26 C27 -179.99(19) . . . . ? Ru1 N4 C26 C27 -1.1(2) . . . . ? C24 C25 C26 N4 -0.1(4) . . . . ? C24 C25 C26 C27 -180.0(2) . . . . ? C31 N5 C27 C28 0.6(3) . . . . ? Ru1 N5 C27 C28 171.99(16) . . . . ? C31 N5 C27 C26 -176.28(19) . . . . ? Ru1 N5 C27 C26 -4.9(2) . . . . ? N4 C26 C27 N5 3.8(3) . . . . ? C25 C26 C27 N5 -176.4(2) . . . . ? N4 C26 C27 C28 -172.8(2) . . . . ? C25 C26 C27 C28 7.0(4) . . . . ? N5 C27 C28 C29 -0.3(3) . . . . ? C26 C27 C28 C29 176.0(2) . . . . ? C27 C28 C29 C30 0.2(3) . . . . ? C27 C28 C29 C37 -177.9(2) . . . . ? C28 C29 C30 C31 -0.4(3) . . . . ? C37 C29 C30 C31 177.8(2) . . . . ? C27 N5 C31 C30 -0.7(3) . . . . ? Ru1 N5 C31 C30 -172.10(16) . . . . ? C27 N5 C31 C32 175.40(19) . . . . ? Ru1 N5 C31 C32 4.0(2) . . . . ? C29 C30 C31 N5 0.6(3) . . . . ? C29 C30 C31 C32 -174.9(2) . . . . ? C36 N6 C32 C33 -1.6(3) . . . . ? Ru1 N6 C32 C33 173.13(17) . . . . ? C36 N6 C32 C31 -177.93(19) . . . . ? Ru1 N6 C32 C31 -3.2(2) . . . . ? N5 C31 C32 N6 -0.3(3) . . . . ? C30 C31 C32 N6 175.5(2) . . . . ? N5 C31 C32 C33 -176.6(2) . . . . ? C30 C31 C32 C33 -0.8(4) . . . . ? N6 C32 C33 C34 -0.2(3) . . . . ? C31 C32 C33 C34 175.8(2) . . . . ? C32 C33 C34 C35 1.9(4) . . . . ? C33 C34 C35 C36 -1.7(4) . . . . ? C32 N6 C36 C35 1.8(3) . . . . ? Ru1 N6 C36 C35 -172.12(17) . . . . ? C34 C35 C36 N6 -0.1(4) . . . . ? C30 C29 C37 C42 -36.8(3) . . . . ? C28 C29 C37 C42 141.3(2) . . . . ? C30 C29 C37 C38 142.7(2) . . . . ? C28 C29 C37 C38 -39.1(3) . . . . ? C42 C37 C38 C39 2.6(4) . . . . ? C29 C37 C38 C39 -176.9(2) . . . . ? C37 C38 C39 C40 -1.6(4) . . . . ? C38 C39 C40 C41 -0.4(4) . . . . ? C39 C40 C41 C42 1.4(4) . . . . ? C40 C41 C42 C37 -0.3(4) . . . . ? C38 C37 C42 C41 -1.7(4) . . . . ? C29 C37 C42 C41 177.9(2) . . . . ? O2 S1 C43 C44 15.1(2) . . . . ? O3 S1 C43 C44 135.5(2) . . . . ? O1 S1 C43 C44 -106.3(2) . . . . ? O2 S1 C43 C48 -164.0(2) . . . . ? O3 S1 C43 C48 -43.7(2) . . . . ? O1 S1 C43 C48 74.6(2) . . . . ? C48 C43 C44 C45 -1.4(4) . . . . ? S1 C43 C44 C45 179.50(19) . . . . ? C43 C44 C45 C46 0.2(4) . . . . ? C44 C45 C46 C47 1.2(4) . . . . ? C44 C45 C46 C49 -178.5(3) . . . . ? C45 C46 C47 C48 -1.5(4) . . . . ? C49 C46 C47 C48 178.2(3) . . . . ? C46 C47 C48 C43 0.4(4) . . . . ? C44 C43 C48 C47 1.1(4) . . . . ? S1 C43 C48 C47 -179.8(2) . . . . ? O5 S2 C50 C51 -2.4(2) . . . . ? O6 S2 C50 C51 119.1(2) . . . . ? O4 S2 C50 C51 -122.1(2) . . . . ? O5 S2 C50 C55 177.2(2) . . . . ? O6 S2 C50 C55 -61.3(2) . . . . ? O4 S2 C50 C55 57.6(2) . . . . ? C55 C50 C51 C52 0.1(4) . . . . ? S2 C50 C51 C52 179.74(19) . . . . ? C50 C51 C52 C53 0.5(4) . . . . ? C51 C52 C53 C54 -0.6(4) . . . . ? C51 C52 C53 C56 178.0(2) . . . . ? C52 C53 C54 C55 0.3(4) . . . . ? C56 C53 C54 C55 -178.4(3) . . . . ? C53 C54 C55 C50 0.3(4) . . . . ? C51 C50 C55 C54 -0.5(4) . . . . ? S2 C50 C55 C54 179.9(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O7 H71 O8 0.962(16) 1.820(18) 2.764(3) 166(3) 2_656 O7 H72 O6 0.944(17) 1.892(17) 2.829(3) 171(3) 1_455 O8 H81 O9 0.982(17) 1.817(18) 2.798(3) 178(3) 1_655 O8 H82 O4 0.963(17) 1.890(18) 2.849(3) 173(3) . O9 H91 O4 0.957(17) 1.929(19) 2.876(3) 170(3) 2_656 O9 H92 O7 0.967(17) 1.878(19) 2.833(3) 169(3) . _diffrn_measured_fraction_theta_max 0.922 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.217 _refine_diff_density_min -0.572 _refine_diff_density_rms 0.074