# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012 data_global _journal_name_full 'New J.Chem.' _journal_coden_cambridge 0440 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name G.Newkome C.Wesdemiotis _publ_contact_author_name 'Prof. George Newkome' _publ_contact_author_email newkome@uakron.edu data_G0 _database_code_depnum_ccdc_archive 'CCDC 855619' #TrackingRef '- G0 revision 3 -- 020799.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common NA _chemical_melting_point ? _chemical_formula_moiety 'C120 H90 N18 O3 Ru3, 6(N O3), 12(C H4 O)' _chemical_formula_sum 'C132 H138 N24 O33 Ru3' _chemical_formula_weight 2891.87 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' 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 Rhombohedral _symmetry_space_group_name_H-M R3c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' _cell_length_a 31.823(7) _cell_length_b 31.823(7) _cell_length_c 21.495(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 18851(8) _cell_formula_units_Z 6 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7078 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 23.38 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.528 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8964 _exptl_absorpt_coefficient_mu 0.448 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6387 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 37,791 _diffrn_reflns_av_R_equivalents 0.1241 _diffrn_reflns_av_sigmaI/netI 0.1061 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 23.50 _reflns_number_total 4121 _reflns_number_gt 3126 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0548P)^2^] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.32(6) _refine_ls_number_reflns 4121 _refine_ls_number_parameters 472 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0797 _refine_ls_R_factor_gt 0.0603 _refine_ls_wR_factor_ref 0.1350 _refine_ls_wR_factor_gt 0.1271 _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.70287(3) 0.11787(3) 0.11865(6) 0.0533(3) Uani 1 1 d . . . O1 O 0.6546(4) -0.2276(3) 0.1319(5) 0.102(4) Uani 1 1 d . . . O2 O 0.6524(5) 0.9793(4) 0.9419(5) 0.104(4) Uani 1 1 d . . . O3 O 0.6140(3) 0.9054(3) 0.9635(7) 0.127(5) Uani 1 1 d . . . O4 O 0.5839(4) 0.9506(4) 0.9798(5) 0.120(4) Uani 1 1 d . . . N1 N 0.7753(4) 0.1336(4) 0.1157(5) 0.070(3) Uani 1 1 d . . . N2 N 0.6941(3) 0.0526(3) 0.1222(4) 0.049(2) Uani 1 1 d . . . N3 N 0.6285(3) 0.0770(4) 0.1240(4) 0.054(3) Uani 1 1 d . . . N4 N 0.7140(3) 0.1402(4) 0.2095(5) 0.057(2) Uani 1 1 d . . . N5 N 0.7053(4) 0.1795(3) 0.1114(5) 0.052(2) Uani 1 1 d . . . N6 N 0.6907(4) 0.1201(3) 0.0256(5) 0.064(3) Uani 1 1 d . . . N7 N 0.6151(4) 0.9435(4) 0.9612(6) 0.067(3) Uani 1 1 d . . . C1 C 0.7802(4) 0.0924(4) 0.1226(5) 0.048(3) Uani 1 1 d . . . C2 C 0.8248(4) 0.0950(4) 0.1261(6) 0.055(3) Uani 1 1 d . . . H2A H 0.8267 0.0662 0.1287 0.066 Uiso 1 1 calc R . . C3 C 0.8665(4) 0.1398(5) 0.1256(6) 0.076(4) Uani 1 1 d . . . H3 H 0.8972 0.1419 0.1288 0.091 Uiso 1 1 calc R . . C4 C 0.8636(4) 0.1815(5) 0.1206(5) 0.065(3) Uani 1 1 d . . . H4 H 0.8923 0.2124 0.1200 0.078 Uiso 1 1 calc R . . C5 C 0.8156(4) 0.1779(3) 0.1162(6) 0.058(3) Uani 1 1 d . . . H5 H 0.8131 0.2063 0.1137 0.069 Uiso 1 1 calc R . . C6 C 0.7331(4) 0.0448(4) 0.1231(6) 0.045(3) Uani 1 1 d . . . C7 C 0.7259(4) 0.0001(4) 0.1243(5) 0.059(3) Uani 1 1 d . . . H7 H 0.7531 -0.0047 0.1255 0.071 Uiso 1 1 calc R . . C8 C 0.6795(4) -0.0399(3) 0.1237(5) 0.045(3) Uani 1 1 d . . . C9 C 0.6402(4) -0.0339(4) 0.1218(5) 0.053(3) Uani 1 1 d . . . H9 H 0.6084 -0.0612 0.1204 0.063 Uiso 1 1 calc R . . C10 C 0.6474(4) 0.0142(4) 0.1220(5) 0.045(3) Uani 1 1 d . . . C11 C 0.6705(5) -0.0916(4) 0.1260(6) 0.055(3) Uani 1 1 d . . . C12 C 0.7104(5) -0.0990(3) 0.1351(6) 0.068(4) Uani 1 1 d . . . H12 H 0.7418 -0.0715 0.1405 0.082 Uiso 1 1 calc R . . C13 C 0.7052(7) -0.1463(4) 0.1363(7) 0.097(6) Uani 1 1 d . . . H13 H 0.7323 -0.1508 0.1411 0.117 Uiso 1 1 calc R . . C14 C 0.6608(8) -0.1834(7) 0.1306(7) 0.102(6) Uani 1 1 d . . . C15 C 0.6198(6) -0.1784(4) 0.1200(6) 0.086(5) Uani 1 1 d . . . H15 H 0.5883 -0.2058 0.1146 0.103 Uiso 1 1 calc R . . C16 C 0.6278(5) -0.1303(6) 0.1179(6) 0.079(4) Uani 1 1 d . . . H16 H 0.6009 -0.1259 0.1101 0.095 Uiso 1 1 calc R . . C17 C 0.6089(6) -0.2677(5) 0.1284(6) 0.104(5) Uani 1 1 d . . . H17A H 0.5886 -0.2663 0.1617 0.156 Uiso 1 1 calc R . . H17B H 0.6112 -0.2972 0.1331 0.156 Uiso 1 1 calc R . . H17C H 0.5945 -0.2682 0.0880 0.156 Uiso 1 1 calc R . . C18 C 0.6141(4) 0.0287(4) 0.1216(5) 0.045(3) Uani 1 1 d . . . C19 C 0.5618(5) -0.0064(5) 0.1228(6) 0.080(4) Uani 1 1 d . . . H19 H 0.5496 -0.0404 0.1227 0.096 Uiso 1 1 calc R . . C20 C 0.5298(5) 0.0139(8) 0.1241(8) 0.118(7) Uani 1 1 d . . . H20 H 0.4957 -0.0072 0.1215 0.142 Uiso 1 1 calc R . . C21 C 0.5481(5) 0.0631(7) 0.1292(8) 0.106(6) Uani 1 1 d . . . H21 H 0.5274 0.0761 0.1359 0.128 Uiso 1 1 calc R . . C22 C 0.5962(6) 0.0920(6) 0.1242(6) 0.088(5) Uani 1 1 d . . . H22 H 0.6083 0.1259 0.1205 0.106 Uiso 1 1 calc R . . C23 C 0.7165(4) 0.1843(5) 0.2196(6) 0.075(4) Uani 1 1 d . . . C24 C 0.7265(4) 0.2050(4) 0.2770(6) 0.055(3) Uani 1 1 d . . . H24 H 0.7276 0.2352 0.2829 0.066 Uiso 1 1 calc R . . C25 C 0.7342(4) 0.1844(5) 0.3231(8) 0.089(5) Uani 1 1 d . . . H25 H 0.7410 0.1994 0.3629 0.107 Uiso 1 1 calc R . . C26 C 0.7330(4) 0.1397(5) 0.3156(6) 0.068(3) Uani 1 1 d . . . H26 H 0.7393 0.1245 0.3494 0.082 Uiso 1 1 calc R . . C27 C 0.7225(3) 0.1199(4) 0.2596(7) 0.065(4) Uani 1 1 d . . . H27 H 0.7209 0.0895 0.2543 0.077 Uiso 1 1 calc R . . C28 C 0.7093(4) 0.2073(4) 0.1635(6) 0.064(3) Uani 1 1 d . . . C29 C 0.7033(4) 0.2466(4) 0.1615(6) 0.067(4) Uani 1 1 d . . . H29 H 0.7043 0.2635 0.1984 0.080 Uiso 1 1 calc R . . C30 C 0.6957(4) 0.2612(4) 0.1040(6) 0.065(4) Uani 1 1 d . . . C31 C 0.6922(4) 0.2356(4) 0.0506(6) 0.061(3) Uani 1 1 d . . . H31 H 0.6861 0.2455 0.0116 0.074 Uiso 1 1 calc R . . C32 C 0.6981(4) 0.1941(3) 0.0547(5) 0.050(3) Uani 1 1 d . . . C33 C 0.6806(3) 0.2994(4) 0.1011(5) 0.048(3) Uani 1 1 d . . . C34 C 0.6319(4) 0.2845(4) 0.0999(6) 0.062(4) Uani 1 1 d . . . C35 C 0.5926(4) 0.2302(3) 0.1043(7) 0.085(5) Uani 1 1 d . . . H35A H 0.5992 0.2156 0.1405 0.128 Uiso 1 1 calc R . . H35B H 0.5932 0.2134 0.0664 0.128 Uiso 1 1 calc R . . H35C H 0.5606 0.2273 0.1089 0.128 Uiso 1 1 calc R . . C36 C 0.6919(4) 0.1620(4) 0.0047(5) 0.066(3) Uani 1 1 d . . . C37 C 0.6843(7) 0.1688(7) -0.0563(8) 0.118(6) Uani 1 1 d . . . H37 H 0.6868 0.1985 -0.0694 0.142 Uiso 1 1 calc R . . C38 C 0.6728(6) 0.1314(5) -0.0989(6) 0.098(5) Uani 1 1 d . . . H38 H 0.6664 0.1352 -0.1411 0.118 Uiso 1 1 calc R . . C39 C 0.6706(6) 0.0859(4) -0.0784(8) 0.106(6) Uani 1 1 d . . . H39 H 0.6621 0.0595 -0.1060 0.127 Uiso 1 1 calc R . . C40 C 0.6812(5) 0.0841(4) -0.0184(6) 0.067(4) Uani 1 1 d . . . H40 H 0.6824 0.0563 -0.0048 0.081 Uiso 1 1 calc R . . 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 0.0703(7) 0.0587(6) 0.0506(5) -0.0039(5) -0.0104(5) 0.0471(5) O1 0.175(11) 0.038(5) 0.086(8) 0.001(5) -0.004(7) 0.049(6) O2 0.164(10) 0.081(7) 0.116(9) 0.002(7) 0.037(8) 0.097(7) O3 0.063(5) 0.073(7) 0.263(16) 0.011(8) 0.006(7) 0.046(5) O4 0.112(7) 0.170(10) 0.148(11) -0.001(8) -0.015(7) 0.122(8) N1 0.122(9) 0.103(9) 0.045(6) -0.003(6) -0.020(7) 0.101(8) N2 0.052(5) 0.022(4) 0.044(5) -0.013(4) 0.002(5) -0.003(4) N3 0.022(4) 0.091(7) 0.044(6) -0.013(6) -0.008(4) 0.026(5) N4 0.063(5) 0.085(7) 0.043(7) -0.007(6) -0.017(5) 0.052(5) N5 0.083(6) 0.055(5) 0.054(7) -0.020(5) -0.007(5) 0.062(5) N6 0.098(7) 0.056(6) 0.044(7) 0.004(5) -0.007(6) 0.043(5) N7 0.077(8) 0.049(6) 0.071(8) -0.008(6) -0.010(6) 0.029(6) C1 0.062(7) 0.058(7) 0.035(6) 0.002(6) 0.002(6) 0.039(6) C2 0.050(6) 0.078(8) 0.066(8) 0.011(7) 0.002(6) 0.053(6) C3 0.035(7) 0.120(11) 0.067(9) 0.057(9) 0.013(6) 0.035(7) C4 0.084(9) 0.080(8) 0.042(7) -0.005(7) -0.018(7) 0.051(7) C5 0.045(6) 0.018(5) 0.079(9) -0.005(5) -0.013(6) -0.008(5) C6 0.049(6) 0.042(6) 0.053(8) 0.006(6) 0.004(6) 0.030(5) C7 0.080(8) 0.043(6) 0.037(7) 0.021(5) 0.010(6) 0.018(6) C8 0.052(6) 0.036(6) 0.048(7) 0.012(5) 0.019(6) 0.024(5) C9 0.056(7) 0.043(6) 0.055(8) -0.004(6) 0.015(6) 0.021(5) C10 0.063(7) 0.047(6) 0.031(7) -0.012(5) -0.004(6) 0.032(6) C11 0.066(7) 0.050(7) 0.042(7) 0.016(6) 0.019(6) 0.023(7) C12 0.109(10) 0.025(5) 0.073(9) 0.012(6) 0.045(8) 0.035(6) C13 0.187(17) 0.026(6) 0.066(11) 0.023(7) 0.056(11) 0.044(9) C14 0.21(2) 0.132(16) 0.050(9) 0.024(10) 0.015(12) 0.150(16) C15 0.141(13) 0.028(6) 0.071(10) -0.021(6) 0.000(10) 0.029(8) C16 0.080(9) 0.124(12) 0.057(9) -0.015(9) -0.005(8) 0.069(9) C17 0.185(17) 0.076(11) 0.049(9) -0.009(8) -0.032(11) 0.064(12) C18 0.053(7) 0.041(6) 0.043(7) -0.019(5) -0.004(6) 0.025(5) C19 0.083(10) 0.096(10) 0.046(9) -0.025(8) -0.019(8) 0.035(9) C20 0.060(10) 0.23(2) 0.078(12) -0.044(15) -0.033(9) 0.081(14) C21 0.051(9) 0.177(17) 0.111(14) -0.035(13) 0.011(9) 0.072(11) C22 0.137(13) 0.156(13) 0.056(9) 0.011(10) -0.012(10) 0.136(12) C23 0.087(8) 0.103(10) 0.064(9) -0.036(8) -0.027(7) 0.071(8) C24 0.065(7) 0.072(8) 0.041(8) -0.019(7) -0.028(6) 0.043(6) C25 0.091(10) 0.086(10) 0.108(13) -0.065(10) -0.053(9) 0.056(8) C26 0.092(9) 0.097(10) 0.042(8) 0.005(7) -0.013(7) 0.067(8) C27 0.034(6) 0.068(8) 0.088(12) -0.013(8) -0.007(7) 0.023(6) C28 0.075(8) 0.067(8) 0.046(8) -0.005(6) -0.013(6) 0.031(6) C29 0.069(7) 0.057(7) 0.086(11) -0.029(7) -0.032(7) 0.041(6) C30 0.078(8) 0.088(9) 0.062(9) -0.032(8) -0.040(7) 0.066(8) C31 0.068(7) 0.058(7) 0.065(9) 0.015(6) -0.010(6) 0.036(6) C32 0.077(7) 0.049(6) 0.040(7) -0.008(5) -0.016(6) 0.044(6) C33 0.028(5) 0.043(6) 0.071(9) 0.009(6) -0.004(5) 0.017(5) C34 0.042(6) 0.050(7) 0.095(11) 0.002(7) -0.003(6) 0.024(5) C35 0.091(9) 0.006(5) 0.133(13) -0.008(6) -0.032(9) 0.006(5) C36 0.101(9) 0.070(8) 0.032(7) 0.007(6) -0.016(7) 0.046(7) C37 0.185(18) 0.139(15) 0.070(12) -0.020(11) -0.016(12) 0.111(14) C38 0.190(15) 0.088(9) 0.043(8) -0.002(8) -0.018(9) 0.090(10) C39 0.182(16) 0.050(8) 0.076(12) -0.020(8) -0.012(11) 0.051(9) C40 0.112(10) 0.049(7) 0.053(9) -0.026(7) -0.017(8) 0.050(7) _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 N1 C5 1.351(13) . ? N1 C1 1.401(13) . ? N1 Ru1 2.101(10) . ? C1 C2 1.381(13) . ? C1 C6 1.508(15) . ? C2 C3 1.378(14) . ? C2 H2A 0.9500 . ? C3 C4 1.379(16) . ? C3 H3 0.9500 . ? C4 C5 1.476(14) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? N2 C10 1.372(13) . ? N2 C6 1.380(12) . ? N2 Ru1 1.955(8) . ? C6 C7 1.324(13) . ? C7 C8 1.386(13) . ? C7 H7 0.9500 . ? C8 C9 1.355(13) . ? C8 C11 1.523(13) . ? C9 C10 1.430(15) . ? C9 H9 0.9500 . ? C10 C18 1.353(13) . ? C11 C16 1.313(16) . ? C11 C12 1.416(15) . ? C12 C13 1.431(14) . ? C12 H12 0.9500 . ? C13 C14 1.32(2) . ? C13 H13 0.9500 . ? C14 O1 1.319(16) . ? C14 C15 1.41(2) . ? C15 C16 1.420(19) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? Ru1 N5 1.931(7) . ? Ru1 N6 2.045(11) . ? Ru1 N4 2.046(10) . ? Ru1 N3 2.055(8) . ? O2 N7 1.237(13) . ? O3 N7 1.197(12) . ? O4 N7 1.189(13) . ? O1 C17 1.375(18) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? N3 C22 1.331(12) . ? N3 C18 1.368(13) . ? C18 C19 1.470(15) . ? C19 C20 1.45(2) . ? C19 H19 0.9500 . ? C20 C21 1.38(2) . ? C20 H20 0.9500 . ? C21 C22 1.338(19) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? N4 C27 1.353(15) . ? N4 C23 1.382(15) . ? C23 C24 1.361(16) . ? C23 C28 1.486(16) . ? C24 C25 1.279(17) . ? C24 H24 0.9500 . ? C25 C26 1.413(16) . ? C25 H25 0.9500 . ? C26 C27 1.321(15) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? N5 C32 1.364(13) . ? N5 C28 1.392(14) . ? C28 C29 1.356(15) . ? C29 C30 1.383(16) . ? C29 H29 0.9500 . ? C30 C31 1.381(16) . ? C30 C33 1.518(13) . ? C31 C32 1.423(14) . ? C31 H31 0.9500 . ? C32 C36 1.429(15) . ? C33 C34 1.367(13) 2_655 ? C33 C34 1.376(12) . ? C34 C33 1.367(13) 3_665 ? C34 C35 1.548(13) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? N6 C36 1.390(14) . ? N6 C40 1.398(14) . ? C36 C37 1.37(2) . ? C37 C38 1.398(19) . ? C37 H37 0.9500 . ? C38 C39 1.482(17) . ? C38 H38 0.9500 . ? C39 C40 1.342(19) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? 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 C5 N1 C1 118.9(9) . . ? C5 N1 Ru1 127.2(7) . . ? C1 N1 Ru1 113.3(8) . . ? C2 C1 N1 122.7(10) . . ? C2 C1 C6 122.4(10) . . ? N1 C1 C6 114.9(9) . . ? C3 C2 C1 119.4(10) . . ? C3 C2 H2A 120.3 . . ? C1 C2 H2A 120.3 . . ? C2 C3 C4 120.2(10) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C3 C4 C5 119.5(11) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? N1 C5 C4 119.2(10) . . ? N1 C5 H5 120.4 . . ? C4 C5 H5 120.4 . . ? C10 N2 C6 120.7(8) . . ? C10 N2 Ru1 117.4(7) . . ? C6 N2 Ru1 121.8(6) . . ? C7 C6 N2 120.4(10) . . ? C7 C6 C1 129.1(10) . . ? N2 C6 C1 110.5(8) . . ? C6 C7 C8 121.2(11) . . ? C6 C7 H7 119.4 . . ? C8 C7 H7 119.4 . . ? C9 C8 C7 120.4(9) . . ? C9 C8 C11 117.7(9) . . ? C7 C8 C11 121.9(9) . . ? C8 C9 C10 119.0(10) . . ? C8 C9 H9 120.5 . . ? C10 C9 H9 120.5 . . ? C18 C10 N2 112.5(9) . . ? C18 C10 C9 129.1(10) . . ? N2 C10 C9 118.4(9) . . ? C16 C11 C12 117.1(10) . . ? C16 C11 C8 123.8(12) . . ? C12 C11 C8 119.1(10) . . ? C11 C12 C13 122.4(13) . . ? C11 C12 H12 118.8 . . ? C13 C12 H12 118.8 . . ? C14 C13 C12 116.8(17) . . ? C14 C13 H13 121.6 . . ? C12 C13 H13 121.6 . . ? C13 C14 O1 118.3(16) . . ? C13 C14 C15 123.4(15) . . ? O1 C14 C15 118.2(19) . . ? C14 C15 C16 116.7(14) . . ? C14 C15 H15 121.6 . . ? C16 C15 H15 121.6 . . ? C11 C16 C15 123.5(13) . . ? C11 C16 H16 118.3 . . ? C15 C16 H16 118.3 . . ? N5 Ru1 N2 174.4(4) . . ? N5 Ru1 N6 78.3(4) . . ? N2 Ru1 N6 98.4(4) . . ? N5 Ru1 N4 79.2(4) . . ? N2 Ru1 N4 103.8(4) . . ? N6 Ru1 N4 157.5(3) . . ? N5 Ru1 N3 95.5(4) . . ? N2 Ru1 N3 79.5(4) . . ? N6 Ru1 N3 84.2(4) . . ? N4 Ru1 N3 96.4(4) . . ? N5 Ru1 N1 105.9(4) . . ? N2 Ru1 N1 79.1(3) . . ? N6 Ru1 N1 99.6(4) . . ? N4 Ru1 N1 88.1(3) . . ? N3 Ru1 N1 158.6(4) . . ? O4 N7 O3 125.0(12) . . ? O4 N7 O2 116.4(11) . . ? O3 N7 O2 118.4(12) . . ? C14 O1 C17 120.9(15) . . ? O1 C17 H17A 109.5 . . ? O1 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? O1 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C22 N3 C18 121.0(11) . . ? C22 N3 Ru1 128.7(10) . . ? C18 N3 Ru1 110.0(7) . . ? C10 C18 N3 120.2(9) . . ? C10 C18 C19 121.6(11) . . ? N3 C18 C19 118.1(10) . . ? C20 C19 C18 116.1(13) . . ? C20 C19 H19 121.9 . . ? C18 C19 H19 121.9 . . ? C21 C20 C19 121.0(14) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C22 C21 C20 117.7(14) . . ? C22 C21 H21 121.2 . . ? C20 C21 H21 121.2 . . ? N3 C22 C21 125.2(15) . . ? N3 C22 H22 117.4 . . ? C21 C22 H22 117.4 . . ? C27 N4 C23 115.9(11) . . ? C27 N4 Ru1 129.5(8) . . ? C23 N4 Ru1 114.5(8) . . ? C24 C23 N4 121.1(12) . . ? C24 C23 C28 123.5(11) . . ? N4 C23 C28 115.4(11) . . ? C25 C24 C23 120.8(12) . . ? C25 C24 H24 119.6 . . ? C23 C24 H24 119.6 . . ? C24 C25 C26 120.8(13) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C27 C26 C25 117.3(12) . . ? C27 C26 H26 121.4 . . ? C25 C26 H26 121.4 . . ? C26 C27 N4 124.1(12) . . ? C26 C27 H27 117.9 . . ? N4 C27 H27 117.9 . . ? C32 N5 C28 118.6(8) . . ? C32 N5 Ru1 119.4(7) . . ? C28 N5 Ru1 121.6(8) . . ? C29 C28 N5 123.3(11) . . ? C29 C28 C23 127.4(11) . . ? N5 C28 C23 109.1(10) . . ? C28 C29 C30 117.8(11) . . ? C28 C29 H29 121.1 . . ? C30 C29 H29 121.1 . . ? C31 C30 C29 121.4(10) . . ? C31 C30 C33 118.3(10) . . ? C29 C30 C33 119.1(10) . . ? C30 C31 C32 119.0(11) . . ? C30 C31 H31 120.5 . . ? C32 C31 H31 120.5 . . ? N5 C32 C31 119.6(10) . . ? N5 C32 C36 114.5(8) . . ? C31 C32 C36 125.5(10) . . ? C34 C33 C34 122.1(10) 2_655 . ? C34 C33 C30 119.3(9) 2_655 . ? C34 C33 C30 118.6(9) . . ? C33 C34 C33 117.9(10) 3_665 . ? C33 C34 C35 120.1(9) 3_665 . ? C33 C34 C35 121.7(9) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C36 N6 C40 117.2(11) . . ? C36 N6 Ru1 115.8(8) . . ? C40 N6 Ru1 126.9(8) . . ? C37 C36 N6 122.7(13) . . ? C37 C36 C32 125.4(12) . . ? N6 C36 C32 111.7(10) . . ? C36 C37 C38 119.0(15) . . ? C36 C37 H37 120.5 . . ? C38 C37 H37 120.5 . . ? C37 C38 C39 120.1(14) . . ? C37 C38 H38 120.0 . . ? C39 C38 H38 120.0 . . ? C40 C39 C38 116.0(12) . . ? C40 C39 H39 122.0 . . ? C38 C39 H39 122.0 . . ? C39 C40 N6 124.9(12) . . ? C39 C40 H40 117.5 . . ? N6 C40 H40 117.5 . . ? 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 C5 N1 C1 C2 -4.1(16) . . . . ? Ru1 N1 C1 C2 -175.7(9) . . . . ? C5 N1 C1 C6 178.5(10) . . . . ? Ru1 N1 C1 C6 6.9(12) . . . . ? N1 C1 C2 C3 3.1(17) . . . . ? C6 C1 C2 C3 -179.7(11) . . . . ? C1 C2 C3 C4 -1.2(19) . . . . ? C2 C3 C4 C5 0.4(19) . . . . ? C1 N1 C5 C4 3.3(16) . . . . ? Ru1 N1 C5 C4 173.5(8) . . . . ? C3 C4 C5 N1 -1.5(18) . . . . ? C10 N2 C6 C7 -0.5(18) . . . . ? Ru1 N2 C6 C7 -178.6(9) . . . . ? C10 N2 C6 C1 179.4(9) . . . . ? Ru1 N2 C6 C1 1.4(13) . . . . ? C2 C1 C6 C7 -2.9(19) . . . . ? N1 C1 C6 C7 174.5(11) . . . . ? C2 C1 C6 N2 177.1(11) . . . . ? N1 C1 C6 N2 -5.5(14) . . . . ? N2 C6 C7 C8 0.9(17) . . . . ? C1 C6 C7 C8 -179.0(11) . . . . ? C6 C7 C8 C9 0.1(17) . . . . ? C6 C7 C8 C11 -179.0(11) . . . . ? C7 C8 C9 C10 -1.5(16) . . . . ? C11 C8 C9 C10 177.6(9) . . . . ? C6 N2 C10 C18 179.5(10) . . . . ? Ru1 N2 C10 C18 -2.4(12) . . . . ? C6 N2 C10 C9 -0.8(16) . . . . ? Ru1 N2 C10 C9 177.3(8) . . . . ? C8 C9 C10 C18 -178.6(12) . . . . ? C8 C9 C10 N2 1.8(15) . . . . ? C9 C8 C11 C16 9.7(19) . . . . ? C7 C8 C11 C16 -171.2(12) . . . . ? C9 C8 C11 C12 -173.0(10) . . . . ? C7 C8 C11 C12 6.2(17) . . . . ? C16 C11 C12 C13 -0.9(19) . . . . ? C8 C11 C12 C13 -178.5(11) . . . . ? C11 C12 C13 C14 -2(2) . . . . ? C12 C13 C14 O1 -179.6(11) . . . . ? C12 C13 C14 C15 4(2) . . . . ? C13 C14 C15 C16 -2(2) . . . . ? O1 C14 C15 C16 -179.0(12) . . . . ? C12 C11 C16 C15 2(2) . . . . ? C8 C11 C16 C15 179.9(11) . . . . ? C14 C15 C16 C11 -1(2) . . . . ? C10 N2 Ru1 N6 -78.2(8) . . . . ? C6 N2 Ru1 N6 99.9(9) . . . . ? C10 N2 Ru1 N4 98.4(8) . . . . ? C6 N2 Ru1 N4 -83.5(9) . . . . ? C10 N2 Ru1 N3 4.3(8) . . . . ? C6 N2 Ru1 N3 -177.6(9) . . . . ? C10 N2 Ru1 N1 -176.3(8) . . . . ? C6 N2 Ru1 N1 1.7(9) . . . . ? C5 N1 Ru1 N5 7.2(11) . . . . ? C1 N1 Ru1 N5 177.9(7) . . . . ? C5 N1 Ru1 N2 -175.5(10) . . . . ? C1 N1 Ru1 N2 -4.8(7) . . . . ? C5 N1 Ru1 N6 87.7(10) . . . . ? C1 N1 Ru1 N6 -101.6(7) . . . . ? C5 N1 Ru1 N4 -71.0(10) . . . . ? C1 N1 Ru1 N4 99.7(8) . . . . ? C5 N1 Ru1 N3 -173.8(10) . . . . ? C1 N1 Ru1 N3 -3.1(15) . . . . ? C13 C14 O1 C17 177.6(14) . . . . ? C15 C14 O1 C17 -5.4(19) . . . . ? N5 Ru1 N3 C22 -2.0(10) . . . . ? N2 Ru1 N3 C22 -179.4(10) . . . . ? N6 Ru1 N3 C22 -79.7(10) . . . . ? N4 Ru1 N3 C22 77.6(10) . . . . ? N1 Ru1 N3 C22 178.9(10) . . . . ? N5 Ru1 N3 C18 172.2(8) . . . . ? N2 Ru1 N3 C18 -5.2(8) . . . . ? N6 Ru1 N3 C18 94.5(8) . . . . ? N4 Ru1 N3 C18 -108.1(8) . . . . ? N1 Ru1 N3 C18 -6.9(15) . . . . ? N2 C10 C18 N3 -2.6(16) . . . . ? C9 C10 C18 N3 177.7(10) . . . . ? N2 C10 C18 C19 -178.4(11) . . . . ? C9 C10 C18 C19 1.9(19) . . . . ? C22 N3 C18 C10 -179.4(11) . . . . ? Ru1 N3 C18 C10 5.9(14) . . . . ? C22 N3 C18 C19 -3.4(17) . . . . ? Ru1 N3 C18 C19 -178.1(9) . . . . ? C10 C18 C19 C20 178.2(12) . . . . ? N3 C18 C19 C20 2.3(18) . . . . ? C18 C19 C20 C21 -5(2) . . . . ? C19 C20 C21 C22 9(3) . . . . ? C18 N3 C22 C21 8(2) . . . . ? Ru1 N3 C22 C21 -178.5(12) . . . . ? C20 C21 C22 N3 -11(3) . . . . ? N5 Ru1 N4 C27 -173.8(10) . . . . ? N2 Ru1 N4 C27 11.0(10) . . . . ? N6 Ru1 N4 C27 -177.9(9) . . . . ? N3 Ru1 N4 C27 91.8(9) . . . . ? N1 Ru1 N4 C27 -67.2(9) . . . . ? N5 Ru1 N4 C23 1.2(8) . . . . ? N2 Ru1 N4 C23 -174.0(7) . . . . ? N6 Ru1 N4 C23 -2.9(15) . . . . ? N3 Ru1 N4 C23 -93.2(8) . . . . ? N1 Ru1 N4 C23 107.8(8) . . . . ? C27 N4 C23 C24 -0.6(16) . . . . ? Ru1 N4 C23 C24 -176.4(10) . . . . ? C27 N4 C23 C28 177.4(10) . . . . ? Ru1 N4 C23 C28 1.7(12) . . . . ? N4 C23 C24 C25 1(2) . . . . ? C28 C23 C24 C25 -177.2(12) . . . . ? C23 C24 C25 C26 0(2) . . . . ? C24 C25 C26 C27 -1(2) . . . . ? C25 C26 C27 N4 1.3(18) . . . . ? C23 N4 C27 C26 -0.4(16) . . . . ? Ru1 N4 C27 C26 174.5(9) . . . . ? N6 Ru1 N5 C32 0.8(8) . . . . ? N4 Ru1 N5 C32 -177.6(9) . . . . ? N3 Ru1 N5 C32 -82.1(9) . . . . ? N1 Ru1 N5 C32 97.6(8) . . . . ? N6 Ru1 N5 C28 173.9(9) . . . . ? N4 Ru1 N5 C28 -4.4(8) . . . . ? N3 Ru1 N5 C28 91.1(9) . . . . ? N1 Ru1 N5 C28 -89.3(9) . . . . ? C32 N5 C28 C29 4.1(17) . . . . ? Ru1 N5 C28 C29 -169.1(9) . . . . ? C32 N5 C28 C23 179.5(9) . . . . ? Ru1 N5 C28 C23 6.3(13) . . . . ? C24 C23 C28 C29 -12(2) . . . . ? N4 C23 C28 C29 170.3(11) . . . . ? C24 C23 C28 N5 173.2(11) . . . . ? N4 C23 C28 N5 -4.8(14) . . . . ? N5 C28 C29 C30 -3.8(18) . . . . ? C23 C28 C29 C30 -178.2(12) . . . . ? C28 C29 C30 C31 2.7(18) . . . . ? C28 C29 C30 C33 169.8(10) . . . . ? C29 C30 C31 C32 -1.9(18) . . . . ? C33 C30 C31 C32 -169.2(10) . . . . ? C28 N5 C32 C31 -3.2(16) . . . . ? Ru1 N5 C32 C31 170.2(7) . . . . ? C28 N5 C32 C36 -176.8(10) . . . . ? Ru1 N5 C32 C36 -3.5(13) . . . . ? C30 C31 C32 N5 2.2(16) . . . . ? C30 C31 C32 C36 175.1(11) . . . . ? C31 C30 C33 C34 -104.5(14) . . . 2_655 ? C29 C30 C33 C34 87.9(15) . . . 2_655 ? C31 C30 C33 C34 75.8(16) . . . . ? C29 C30 C33 C34 -91.8(14) . . . . ? C34 C33 C34 C33 -4(3) 2_655 . . 3_665 ? C30 C33 C34 C33 176.1(9) . . . 3_665 ? C34 C33 C34 C35 -177.1(9) 2_655 . . . ? C30 C33 C34 C35 2.6(19) . . . . ? N5 Ru1 N6 C36 2.1(8) . . . . ? N2 Ru1 N6 C36 177.5(8) . . . . ? N4 Ru1 N6 C36 6.3(17) . . . . ? N3 Ru1 N6 C36 99.0(9) . . . . ? N1 Ru1 N6 C36 -102.3(9) . . . . ? N5 Ru1 N6 C40 -177.6(11) . . . . ? N2 Ru1 N6 C40 -2.2(10) . . . . ? N4 Ru1 N6 C40 -173.4(9) . . . . ? N3 Ru1 N6 C40 -80.7(10) . . . . ? N1 Ru1 N6 C40 78.1(10) . . . . ? C40 N6 C36 C37 0(2) . . . . ? Ru1 N6 C36 C37 -179.7(12) . . . . ? C40 N6 C36 C32 175.3(10) . . . . ? Ru1 N6 C36 C32 -4.4(13) . . . . ? N5 C32 C36 C37 -179.9(14) . . . . ? C31 C32 C36 C37 7(2) . . . . ? N5 C32 C36 N6 5.0(14) . . . . ? C31 C32 C36 N6 -168.3(10) . . . . ? N6 C36 C37 C38 3(2) . . . . ? C32 C36 C37 C38 -171.9(13) . . . . ? C36 C37 C38 C39 -2(3) . . . . ? C37 C38 C39 C40 -1(2) . . . . ? C38 C39 C40 N6 5(2) . . . . ? C36 N6 C40 C39 -4(2) . . . . ? Ru1 N6 C40 C39 175.8(13) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 23.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.566 _refine_diff_density_min -0.522 _refine_diff_density_rms 0.070 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.012 1629 615 ' ' 2 0.333 0.667 0.469 1632 615 ' ' 3 0.667 0.333 0.136 1629 614 ' ' _platon_squeeze_details ;Platon squeeze was used to remove a total of 1844 total electons from three symmetry related voids. Only one of two nitrate anions was found from the difference map. Removal of the second NO3- results in 558 e-. As the crystals of compound G0 were grown from MeOH it is assumed the remaining disordered solvet squeezed from the model correspond to MeOH solvate molecules. This corresponds to 12 MeOH per molecule of G0 to account for the remaining squeezed e-. The formula and corresponding values reflect these additions. ;