# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_author_name M.Haukka _publ_contact_author_name 'Matti Haukka' _publ_contact_author_email matti.haukka@uef.fi data_n3i2 _database_code_depnum_ccdc_archive 'CCDC 801665' #TrackingRef '- Haukka.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H16 N6 O8 Ru S2, 4(C H4 O), 2(I2)' _chemical_formula_sum 'C30 H32 I4 N6 O12 Ru S2' _chemical_formula_weight 1341.41 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' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 9.4272(6) _cell_length_b 10.9639(7) _cell_length_c 21.8249(13) _cell_angle_alpha 89.605(3) _cell_angle_beta 81.177(3) _cell_angle_gamma 72.800(3) _cell_volume 2127.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4672 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 27.39 _exptl_crystal_description Block _exptl_crystal_colour black _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.094 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1276 _exptl_absorpt_coefficient_mu 3.431 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6271 _exptl_absorpt_correction_T_max 0.7685 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _publ_section_exptl_refinement ; All OH hydrogen atoms could be located from the difference Fourier map. The positions of these hydrogens were idealized with O---H = 0.84 \%A, and C---O---H 109.47^o^. The OH hydrogen atoms were constrained to ride on their parent oxygen atoms, with U~iso~ = 1.5 U~eq~(parent atom). Other hydrogen atoms were positioned geometrically and were also constrained to ride on their parent atoms, with C---H = 0.95-0.98 \%A, and U~iso~ = 1.2-1.5 U~eq~(parent atom). The highest peak is located 0.83 \%A from atom I4 and the deepest hole is located 0.59 \%A from atom I1. ; _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 'flat graphite crystal' _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_device '62mm x 62mm CCD camera on three-circle goniostat' _diffrn_detector_area_resol_mean 16 # 8 for binned mode _diffrn_measurement_method '\f scans and \w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10500 _diffrn_reflns_av_R_equivalents 0.0244 _diffrn_reflns_av_sigmaI/netI 0.0546 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 25.50 _reflns_number_total 7906 _reflns_number_gt 5907 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker AXS, 2010)' _computing_cell_refinement 'SAINT (Bruker AXS, 2009)' _computing_data_reduction 'SAINT (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.2f (Brandenburg, 2010)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0674P)^2^+16.9515P] 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 7906 _refine_ls_number_parameters 507 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0742 _refine_ls_R_factor_gt 0.0496 _refine_ls_wR_factor_ref 0.1402 _refine_ls_wR_factor_gt 0.1281 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _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 0.27895(7) 0.82633(6) 0.74509(3) 0.01325(15) Uani 1 1 d . . . I3 I -0.35114(6) 1.07408(6) 0.77399(3) 0.02389(15) Uani 1 1 d . . . I1 I 0.07558(7) 0.42772(6) 0.69724(3) 0.03174(17) Uani 1 1 d . . . I2 I -0.13317(8) 0.36851(8) 0.78735(4) 0.0524(2) Uani 1 1 d . . . I4 I -0.47827(7) 1.26264(6) 0.69678(3) 0.03004(17) Uani 1 1 d . . . S1 S 0.2949(3) 0.4803(2) 0.60542(11) 0.0297(5) Uani 1 1 d . . . S2 S -0.2232(3) 0.8488(3) 0.84515(11) 0.0302(5) Uani 1 1 d . . . O1 O 0.8730(6) 0.9517(6) 0.5488(3) 0.0237(14) Uani 1 1 d . . . O2 O 1.0054(6) 0.7912(6) 0.5997(3) 0.0242(14) Uani 1 1 d . . . H2A H 1.0772 0.7976 0.5731 0.036 Uiso 1 1 calc R . . O3 O 0.2301(7) 1.2714(6) 0.5174(3) 0.0252(14) Uani 1 1 d . . . H3A H 0.2035 1.3251 0.4905 0.038 Uiso 1 1 calc R . . O4 O -0.0201(7) 1.3109(6) 0.5450(3) 0.0286(15) Uani 1 1 d . . . O5 O 0.6355(7) 0.3505(5) 0.9286(3) 0.0252(14) Uani 1 1 d . . . H5A H 0.6903 0.3081 0.9531 0.038 Uiso 1 1 calc R . . O6 O 0.6696(7) 0.5174(6) 0.9778(3) 0.0230(13) Uani 1 1 d . . . O7 O 0.3963(8) 1.1526(6) 0.9974(3) 0.0300(15) Uani 1 1 d . . . O8 O 0.2986(7) 1.3163(6) 0.9407(3) 0.0258(14) Uani 1 1 d . . . H8A H 0.3261 1.3579 0.9664 0.039 Uiso 1 1 calc R . . N6 N 0.0658(8) 0.8305(7) 0.7852(3) 0.0189(15) Uani 1 1 d . . . O10 O 0.1898(7) 0.4441(6) 0.4393(3) 0.0305(15) Uani 1 1 d . . . H10A H 0.1247 0.5145 0.4502 0.046 Uiso 1 1 calc R . . O11 O 0.2225(7) 0.8490(6) 0.5296(3) 0.0269(14) Uani 1 1 d . . . H11 H 0.1744 0.8944 0.5041 0.040 Uiso 1 1 calc R . . N1 N 0.2112(7) 0.9592(7) 0.6812(3) 0.0180(15) Uani 1 1 d . . . N2 N 0.4826(7) 0.8331(6) 0.6995(3) 0.0131(14) Uani 1 1 d . . . N3 N 0.2854(7) 0.9529(6) 0.8116(3) 0.0138(14) Uani 1 1 d . . . N4 N 0.3656(7) 0.7068(6) 0.8104(3) 0.0141(14) Uani 1 1 d . . . N5 N 0.2876(8) 0.6850(7) 0.6827(3) 0.0190(15) Uani 1 1 d . . . O12 O 0.8124(8) 0.1908(7) 0.9880(3) 0.0347(16) Uani 1 1 d . . . H12 H 0.8822 0.2017 1.0049 0.052 Uiso 1 1 calc R . . C1 C 0.0666(9) 1.0224(8) 0.6750(4) 0.0201(18) Uani 1 1 d . . . H1 H -0.0126 1.0015 0.7010 0.024 Uiso 1 1 calc R . . C2 C 0.0304(9) 1.1158(8) 0.6321(4) 0.0189(18) Uani 1 1 d . . . H2 H -0.0716 1.1578 0.6286 0.023 Uiso 1 1 calc R . . C3 C 0.1456(9) 1.1466(8) 0.5945(4) 0.0189(18) Uani 1 1 d . . . C4 C 0.2935(9) 1.0822(8) 0.5998(4) 0.0179(17) Uani 1 1 d . . . H4 H 0.3739 1.1017 0.5738 0.021 Uiso 1 1 calc R . . C5 C 0.3225(9) 0.9903(8) 0.6427(4) 0.0153(17) Uani 1 1 d . . . C6 C 0.4756(9) 0.9154(8) 0.6524(3) 0.0126(16) Uani 1 1 d . . . C7 C 0.6046(9) 0.9271(8) 0.6163(4) 0.0167(17) Uani 1 1 d . . . H7 H 0.5969 0.9855 0.5837 0.020 Uiso 1 1 calc R . . C8 C 0.7444(9) 0.8541(8) 0.6274(4) 0.0171(17) Uani 1 1 d . . . C9 C 0.8815(9) 0.8697(8) 0.5881(4) 0.0183(18) Uani 1 1 d . . . C10 C 0.7508(10) 0.7703(8) 0.6756(4) 0.0203(18) Uani 1 1 d . . . H10 H 0.8452 0.7194 0.6848 0.024 Uiso 1 1 calc R . . C11 C 0.6185(9) 0.7616(8) 0.7102(4) 0.0176(17) Uani 1 1 d . . . H11X H 0.6240 0.7030 0.7426 0.021 Uiso 1 1 calc R . . C12 C 0.1109(10) 1.2509(9) 0.5498(4) 0.025(2) Uani 1 1 d . . . C13 C 0.2298(9) 1.0816(8) 0.8104(4) 0.0201(18) Uani 1 1 d . . . H13 H 0.1795 1.1171 0.7769 0.024 Uiso 1 1 calc R . . C14 C 0.2427(9) 1.1636(8) 0.8553(4) 0.0206(18) Uani 1 1 d . . . H14 H 0.2014 1.2534 0.8533 0.025 Uiso 1 1 calc R . . C15 C 0.3180(9) 1.1106(8) 0.9036(4) 0.0171(17) Uani 1 1 d . . . C16 C 0.3711(9) 0.9787(8) 0.9066(4) 0.0168(17) Uani 1 1 d . . . H16 H 0.4178 0.9414 0.9407 0.020 Uiso 1 1 calc R . . C17 C 0.3554(9) 0.9026(8) 0.8601(4) 0.0155(17) Uani 1 1 d . . . C18 C 0.4042(9) 0.7609(8) 0.8585(4) 0.0180(18) Uani 1 1 d . . . C19 C 0.3964(9) 0.5773(8) 0.8069(4) 0.0182(17) Uani 1 1 d . . . H19 H 0.3652 0.5397 0.7743 0.022 Uiso 1 1 calc R . . C20 C 0.4716(10) 0.4979(8) 0.8490(4) 0.0214(18) Uani 1 1 d . . . H20 H 0.4896 0.4081 0.8462 0.026 Uiso 1 1 calc R . . C21 C 0.5205(9) 0.5553(8) 0.8961(4) 0.0175(17) Uani 1 1 d . . . C22 C 0.6159(9) 0.4736(8) 0.9384(4) 0.0195(18) Uani 1 1 d . . . C23 C 0.4844(9) 0.6873(8) 0.9010(4) 0.0182(17) Uani 1 1 d . . . H23 H 0.5143 0.7271 0.9332 0.022 Uiso 1 1 calc R . . C24 C 0.3421(9) 1.1935(8) 0.9525(4) 0.0194(18) Uani 1 1 d . . . C25 C 0.2900(10) 0.6041(9) 0.6507(4) 0.025(2) Uani 1 1 d . . . C26 C -0.0493(10) 0.8362(8) 0.8090(4) 0.0204(18) Uani 1 1 d . . . C27 C 0.0306(14) 0.6149(12) 0.9321(6) 0.055(3) Uani 1 1 d . . . H27A H 0.1069 0.5621 0.9550 0.083 Uiso 1 1 calc R . . H27B H 0.0750 0.6170 0.8887 0.083 Uiso 1 1 calc R . . H27C H -0.0533 0.5785 0.9343 0.083 Uiso 1 1 calc R . . O13 O -0.0240(9) 0.7436(8) 0.9595(4) 0.047(2) Uani 1 1 d . . . H13A H -0.0639 0.7942 0.9336 0.070 Uiso 1 1 calc R . . C29 C 0.3251(12) 0.4654(11) 0.4127(5) 0.043(3) Uani 1 1 d . . . H29A H 0.3550 0.5176 0.4416 0.065 Uiso 1 1 calc R . . H29B H 0.3111 0.5103 0.3740 0.065 Uiso 1 1 calc R . . H29C H 0.4036 0.3833 0.4037 0.065 Uiso 1 1 calc R . . C30 C 0.3548(12) 0.7684(11) 0.4987(5) 0.042(3) Uani 1 1 d . . . H30A H 0.3467 0.7602 0.4548 0.062 Uiso 1 1 calc R . . H30B H 0.3746 0.6842 0.5168 0.062 Uiso 1 1 calc R . . H30C H 0.4376 0.8035 0.5024 0.062 Uiso 1 1 calc R . . C31 C 0.8713(16) 0.0874(11) 0.9439(6) 0.060(4) Uani 1 1 d . . . H31A H 0.8020 0.0938 0.9140 0.090 Uiso 1 1 calc R . . H31B H 0.8837 0.0067 0.9651 0.090 Uiso 1 1 calc R . . H31C H 0.9692 0.0901 0.9220 0.090 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 0.0137(3) 0.0112(3) 0.0139(3) 0.0011(2) -0.0041(2) -0.0015(3) I3 0.0188(3) 0.0276(3) 0.0242(3) -0.0016(2) -0.0017(2) -0.0060(2) I1 0.0278(3) 0.0245(3) 0.0411(4) -0.0038(3) -0.0065(3) -0.0043(3) I2 0.0322(4) 0.0541(5) 0.0654(5) 0.0023(4) 0.0058(3) -0.0114(4) I4 0.0393(4) 0.0193(3) 0.0299(3) -0.0009(2) -0.0062(3) -0.0058(3) S1 0.0369(13) 0.0243(13) 0.0288(13) -0.0076(10) -0.0038(10) -0.0109(11) S2 0.0184(11) 0.0393(15) 0.0321(13) 0.0117(11) -0.0023(9) -0.0087(10) O1 0.015(3) 0.025(3) 0.029(3) 0.008(3) -0.004(2) -0.003(3) O2 0.017(3) 0.026(4) 0.025(3) 0.007(3) -0.001(2) 0.000(3) O3 0.024(3) 0.021(3) 0.029(4) 0.008(3) -0.009(3) -0.002(3) O4 0.024(3) 0.022(3) 0.032(4) 0.005(3) -0.009(3) 0.007(3) O5 0.036(4) 0.007(3) 0.032(4) 0.005(3) -0.016(3) -0.002(3) O6 0.030(3) 0.013(3) 0.025(3) -0.001(3) -0.013(3) -0.002(3) O7 0.044(4) 0.012(3) 0.036(4) -0.001(3) -0.021(3) -0.004(3) O8 0.037(4) 0.016(3) 0.026(3) -0.002(3) -0.017(3) -0.005(3) N6 0.025(4) 0.013(4) 0.018(4) 0.001(3) -0.010(3) -0.001(3) O10 0.025(3) 0.022(3) 0.037(4) 0.009(3) 0.000(3) 0.001(3) O11 0.020(3) 0.028(4) 0.029(4) 0.008(3) -0.003(3) -0.001(3) N1 0.015(3) 0.019(4) 0.019(4) -0.004(3) -0.008(3) -0.001(3) N2 0.012(3) 0.008(3) 0.018(3) -0.004(3) -0.007(3) 0.002(3) N3 0.011(3) 0.013(3) 0.014(3) -0.001(3) -0.002(3) -0.001(3) N4 0.015(3) 0.010(3) 0.016(3) 0.000(3) -0.001(3) -0.002(3) N5 0.019(4) 0.016(4) 0.021(4) 0.002(3) -0.006(3) -0.001(3) O12 0.039(4) 0.028(4) 0.035(4) 0.004(3) -0.015(3) -0.002(3) C1 0.016(4) 0.020(5) 0.025(5) 0.000(4) -0.010(3) -0.003(4) C2 0.019(4) 0.012(4) 0.023(4) -0.004(3) -0.010(3) 0.002(3) C3 0.023(4) 0.014(4) 0.019(4) -0.002(3) -0.009(3) -0.001(4) C4 0.019(4) 0.014(4) 0.021(4) 0.002(3) -0.003(3) -0.006(3) C5 0.013(4) 0.016(4) 0.015(4) -0.002(3) -0.003(3) -0.002(3) C6 0.019(4) 0.017(4) 0.004(3) 0.000(3) -0.004(3) -0.008(3) C7 0.019(4) 0.016(4) 0.016(4) -0.001(3) -0.007(3) -0.004(3) C8 0.018(4) 0.010(4) 0.020(4) -0.003(3) -0.004(3) 0.001(3) C9 0.020(4) 0.018(4) 0.014(4) -0.003(3) -0.002(3) -0.002(4) C10 0.020(4) 0.019(5) 0.019(4) -0.003(3) -0.005(3) 0.000(4) C11 0.024(4) 0.013(4) 0.015(4) 0.002(3) -0.002(3) -0.005(4) C12 0.030(5) 0.020(5) 0.022(5) -0.007(4) -0.007(4) -0.003(4) C13 0.015(4) 0.014(4) 0.024(5) -0.001(3) -0.004(3) 0.007(3) C14 0.021(4) 0.015(4) 0.024(5) 0.009(4) -0.008(3) -0.002(4) C15 0.016(4) 0.020(4) 0.016(4) 0.002(3) -0.003(3) -0.006(3) C16 0.019(4) 0.014(4) 0.015(4) 0.003(3) -0.003(3) -0.002(3) C17 0.013(4) 0.015(4) 0.018(4) 0.002(3) -0.003(3) -0.004(3) C18 0.015(4) 0.015(4) 0.021(4) -0.005(3) 0.002(3) -0.001(3) C19 0.022(4) 0.017(4) 0.018(4) 0.002(3) -0.005(3) -0.009(4) C20 0.026(5) 0.011(4) 0.025(5) 0.003(3) -0.004(4) -0.004(4) C21 0.023(4) 0.015(4) 0.013(4) -0.001(3) -0.003(3) -0.003(4) C22 0.022(4) 0.007(4) 0.023(5) 0.002(3) 0.000(4) 0.003(3) C23 0.022(4) 0.009(4) 0.021(4) 0.000(3) 0.000(3) -0.002(3) C24 0.021(4) 0.016(4) 0.022(5) 0.000(4) -0.008(3) -0.006(4) C25 0.023(5) 0.029(5) 0.020(5) 0.004(4) -0.011(4) 0.001(4) C26 0.026(5) 0.020(5) 0.019(4) 0.006(3) -0.008(4) -0.011(4) C27 0.050(7) 0.053(8) 0.055(8) 0.012(6) -0.018(6) 0.000(6) O13 0.047(5) 0.045(5) 0.051(5) 0.012(4) -0.027(4) -0.007(4) C29 0.034(6) 0.044(7) 0.046(7) 0.004(5) 0.003(5) -0.009(5) C30 0.036(6) 0.041(7) 0.038(6) 0.012(5) 0.006(5) -0.002(5) C31 0.081(10) 0.029(6) 0.056(8) -0.008(6) -0.024(7) 0.012(6) _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 N4 2.029(7) . yes Ru1 N3 2.035(6) . yes Ru1 N1 2.041(7) . yes Ru1 N2 2.044(6) . yes Ru1 N5 2.045(7) . yes Ru1 N6 2.053(8) . yes I3 I4 2.7669(9) . yes I3 S2 2.954(3) . yes I1 I2 2.7770(10) . yes I1 S1 2.836(3) . yes S1 C25 1.670(10) . ? S2 C26 1.673(9) . ? O1 C9 1.231(10) . ? O2 C9 1.290(10) . ? O2 H2A 0.8400 . ? O3 C12 1.311(11) . ? O3 H3A 0.8400 . ? O4 C12 1.235(11) . ? O5 C22 1.322(10) . ? O5 H5A 0.8400 . ? O6 C22 1.229(10) . ? O7 C24 1.198(10) . ? O8 C24 1.322(10) . ? O8 H8A 0.8400 . ? N6 C26 1.113(11) . ? O10 C29 1.402(12) . ? O10 H10A 0.8400 . ? O11 C30 1.375(12) . ? O11 H11 0.8400 . ? N1 C1 1.362(11) . ? N1 C5 1.364(11) . ? N2 C11 1.344(11) . ? N2 C6 1.359(10) . ? N3 C13 1.353(10) . ? N3 C17 1.361(10) . ? N4 C18 1.355(11) . ? N4 C19 1.363(10) . ? N5 C25 1.126(12) . ? O12 C31 1.413(13) . ? O12 H12 0.8400 . ? C1 C2 1.385(12) . ? C1 H1 0.9500 . ? C2 C3 1.381(12) . ? C2 H2 0.9500 . ? C3 C4 1.386(12) . ? C3 C12 1.493(12) . ? C4 C5 1.367(12) . ? C4 H4 0.9500 . ? C5 C6 1.481(11) . ? C6 C7 1.383(11) . ? C7 C8 1.382(11) . ? C7 H7 0.9500 . ? C8 C10 1.390(12) . ? C8 C9 1.491(11) . ? C10 C11 1.383(12) . ? C10 H10 0.9500 . ? C11 H11X 0.9500 . ? C13 C14 1.377(12) . ? C13 H13 0.9500 . ? C14 C15 1.388(11) . ? C14 H14 0.9500 . ? C15 C16 1.389(12) . ? C15 C24 1.493(11) . ? C16 C17 1.371(11) . ? C16 H16 0.9500 . ? C17 C18 1.483(11) . ? C18 C23 1.388(12) . ? C19 C20 1.389(12) . ? C19 H19 0.9500 . ? C20 C21 1.410(12) . ? C20 H20 0.9500 . ? C21 C23 1.386(11) . ? C21 C22 1.494(11) . ? C23 H23 0.9500 . ? C27 O13 1.449(15) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? O13 H13A 0.8400 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 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 N4 Ru1 N3 78.7(3) . . ? N4 Ru1 N1 172.5(3) . . ? N3 Ru1 N1 95.9(3) . . ? N4 Ru1 N2 95.1(3) . . ? N3 Ru1 N2 90.4(2) . . ? N1 Ru1 N2 79.5(3) . . ? N4 Ru1 N5 95.6(3) . . ? N3 Ru1 N5 174.1(3) . . ? N1 Ru1 N5 89.6(3) . . ? N2 Ru1 N5 88.4(3) . . ? N4 Ru1 N6 90.0(3) . . ? N3 Ru1 N6 90.6(3) . . ? N1 Ru1 N6 95.4(3) . . ? N2 Ru1 N6 174.9(3) . . ? N5 Ru1 N6 91.1(3) . . ? I4 I3 S2 172.42(6) . . ? I2 I1 S1 178.20(6) . . ? C25 S1 I1 88.1(3) . . ? C26 S2 I3 91.2(3) . . ? C9 O2 H2A 109.5 . . ? C12 O3 H3A 109.5 . . ? C22 O5 H5A 109.5 . . ? C24 O8 H8A 109.5 . . ? C26 N6 Ru1 176.9(7) . . ? C29 O10 H10A 109.5 . . ? C30 O11 H11 109.5 . . ? C1 N1 C5 117.3(7) . . ? C1 N1 Ru1 126.4(6) . . ? C5 N1 Ru1 116.3(5) . . ? C11 N2 C6 118.5(7) . . ? C11 N2 Ru1 126.4(6) . . ? C6 N2 Ru1 115.0(5) . . ? C13 N3 C17 118.1(7) . . ? C13 N3 Ru1 125.4(6) . . ? C17 N3 Ru1 116.5(5) . . ? C18 N4 C19 118.7(7) . . ? C18 N4 Ru1 116.5(5) . . ? C19 N4 Ru1 124.7(5) . . ? C25 N5 Ru1 176.6(7) . . ? C31 O12 H12 109.5 . . ? N1 C1 C2 122.6(8) . . ? N1 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C3 C2 C1 118.7(8) . . ? C3 C2 H2 120.7 . . ? C1 C2 H2 120.7 . . ? C2 C3 C4 119.5(8) . . ? C2 C3 C12 120.2(8) . . ? C4 C3 C12 120.3(8) . . ? C5 C4 C3 119.3(8) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? N1 C5 C4 122.7(7) . . ? N1 C5 C6 113.3(7) . . ? C4 C5 C6 124.0(7) . . ? N2 C6 C7 121.4(7) . . ? N2 C6 C5 115.8(7) . . ? C7 C6 C5 122.8(7) . . ? C8 C7 C6 120.2(8) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? C7 C8 C10 118.1(8) . . ? C7 C8 C9 119.0(8) . . ? C10 C8 C9 122.8(8) . . ? O1 C9 O2 124.7(8) . . ? O1 C9 C8 121.5(8) . . ? O2 C9 C8 113.8(7) . . ? C11 C10 C8 119.4(8) . . ? C11 C10 H10 120.3 . . ? C8 C10 H10 120.3 . . ? N2 C11 C10 122.4(8) . . ? N2 C11 H11X 118.8 . . ? C10 C11 H11X 118.8 . . ? O4 C12 O3 124.4(9) . . ? O4 C12 C3 121.5(8) . . ? O3 C12 C3 114.1(8) . . ? N3 C13 C14 123.2(8) . . ? N3 C13 H13 118.4 . . ? C14 C13 H13 118.4 . . ? C13 C14 C15 117.9(8) . . ? C13 C14 H14 121.1 . . ? C15 C14 H14 121.1 . . ? C14 C15 C16 119.6(8) . . ? C14 C15 C24 121.0(8) . . ? C16 C15 C24 119.4(7) . . ? C17 C16 C15 119.4(8) . . ? C17 C16 H16 120.3 . . ? C15 C16 H16 120.3 . . ? N3 C17 C16 121.7(8) . . ? N3 C17 C18 113.5(7) . . ? C16 C17 C18 124.7(7) . . ? N4 C18 C23 121.6(8) . . ? N4 C18 C17 114.0(7) . . ? C23 C18 C17 124.4(7) . . ? N4 C19 C20 122.7(8) . . ? N4 C19 H19 118.7 . . ? C20 C19 H19 118.7 . . ? C19 C20 C21 117.8(8) . . ? C19 C20 H20 121.1 . . ? C21 C20 H20 121.1 . . ? C23 C21 C20 119.4(8) . . ? C23 C21 C22 120.6(7) . . ? C20 C21 C22 119.9(8) . . ? O6 C22 O5 124.3(8) . . ? O6 C22 C21 123.1(7) . . ? O5 C22 C21 112.6(7) . . ? C21 C23 C18 119.6(8) . . ? C21 C23 H23 120.2 . . ? C18 C23 H23 120.2 . . ? O7 C24 O8 123.8(8) . . ? O7 C24 C15 123.4(8) . . ? O8 C24 C15 112.9(7) . . ? N5 C25 S1 177.8(8) . . ? N6 C26 S2 178.5(9) . . ? O13 C27 H27A 109.5 . . ? O13 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O13 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C27 O13 H13A 109.5 . . ? O10 C29 H29A 109.5 . . ? O10 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? O10 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O11 C30 H30A 109.5 . . ? O11 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? O11 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? O12 C31 H31A 109.5 . . ? O12 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? O12 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? 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 _geom_hbond_publ_flag O2 H2A O11 0.84 1.77 2.592(8) 164.3 1_655 yes O3 H3A O10 0.84 1.70 2.521(9) 165.1 1_565 yes O5 H5A O12 0.84 1.72 2.536(9) 164.9 . yes O8 H8A O6 0.84 1.85 2.665(8) 162.9 2_677 yes O10 H10A O4 0.84 1.87 2.682(9) 161.7 2_576 yes O11 H11 O1 0.84 2.02 2.789(9) 152.6 2_676 yes O12 H12 O13 0.84 1.89 2.716(10) 170.0 2_667 yes O13 H13A S2 0.84 2.58 3.346(8) 151.3 . yes _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.393 _refine_diff_density_min -2.084 _refine_diff_density_rms 0.202