# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email vaishalivajpayee@gmail.com _publ_contact_author_name 'Vaishali Vajpayee' loop_ _publ_author_name 'Vaishali Vajpayee' 'Ki-Whan Chi' data_chitr _database_code_depnum_ccdc_archive 'CCDC 870024' #TrackingRef '- 1b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C76 H76 F12 N8 O20 Ru4 S4' _chemical_formula_weight 2181.97 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' F F 0.0171 0.0103 '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' _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 10.472(2) _cell_length_b 19.443(4) _cell_length_c 24.876(5) _cell_angle_alpha 97.98(3) _cell_angle_beta 94.22(3) _cell_angle_gamma 91.94(3) _cell_volume 4997.3(17) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 20128 _cell_measurement_theta_min 1.34 _cell_measurement_theta_max 30.36 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.450 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2192 _exptl_absorpt_coefficient_mu 0.762 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7453 _exptl_absorpt_correction_T_max 0.8626 _exptl_absorpt_process_details HKL2000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90000 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'bending magnet 6B MX beamline' _diffrn_radiation_monochromator 'Si(111) double crystal monochromator' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15485 _diffrn_reflns_av_R_equivalents 0.0282 _diffrn_reflns_av_sigmaI/netI 0.0386 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.34 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7974 _reflns_number_gt 6572 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'ADSC Quantum software' _computing_cell_refinement 'HKL2000 (Z. Otwinowski and W. Minor, 1997)' _computing_data_reduction 'HKL2000 (Z. Otwinowski and W. Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Materials Studio 4.1' _computing_publication_material 'Materials Studio 4.1' _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^)+(0.1630P)^2^+41.5991P] 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 SHELXL _refine_ls_extinction_coef 0.0012(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 7974 _refine_ls_number_parameters 1166 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0841 _refine_ls_R_factor_gt 0.0753 _refine_ls_wR_factor_ref 0.2461 _refine_ls_wR_factor_gt 0.2389 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _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 0.38559(11) -0.12280(5) 0.16997(4) 0.0397(5) Uani 1 1 d . . . Ru2 Ru 0.47523(11) 0.25949(5) 0.32715(4) 0.0399(5) Uani 1 1 d . . . Ru3 Ru 0.99178(11) 0.59637(5) 0.31847(4) 0.0423(5) Uani 1 1 d . . . Ru4 Ru 0.93388(11) 0.21073(5) 0.16702(4) 0.0394(5) Uani 1 1 d . . . O1A O 0.5314(8) -0.0469(5) 0.2000(4) 0.040(2) Uani 1 1 d . . . O2A O 0.2852(8) -0.0444(4) 0.2115(3) 0.041(2) Uani 1 1 d . . . O3A O 0.3448(8) 0.1757(5) 0.3134(3) 0.043(2) Uani 1 1 d . . . O4A O 0.5858(9) 0.1768(5) 0.2984(3) 0.040(2) Uani 1 1 d . . . N1A N 0.5193(12) 0.2274(5) 0.4038(4) 0.042(3) Uani 1 1 d . . . N2A N 0.5826(13) 0.1535(5) 0.7521(4) 0.043(3) Uani 1 1 d . . . N3A N 0.6035(13) 0.1868(6) 0.5625(5) 0.053(3) Uani 1 1 d . . . N4A N 0.5107(13) 0.1874(6) 0.5910(5) 0.051(3) Uani 1 1 d . . . C1A C 0.4952(14) 0.0062(8) 0.2286(5) 0.038(4) Uani 1 1 d . . . C2A C 0.3537(15) 0.0077(7) 0.2360(5) 0.040(4) Uani 1 1 d . . . C3A C 0.3019(14) 0.0638(7) 0.2669(5) 0.039(4) Uani 1 1 d . . . H3A H 0.2139 0.0631 0.2738 0.047 Uiso 1 1 calc R . . C4A C 0.3833(15) 0.1207(7) 0.2871(5) 0.040(4) Uani 1 1 d . . . C5A C 0.5255(14) 0.1202(8) 0.2796(5) 0.036(3) Uani 1 1 d . . . C6A C 0.5764(14) 0.0613(8) 0.2544(5) 0.046(4) Uani 1 1 d . . . H6A H 0.6667 0.0579 0.2546 0.055 Uiso 1 1 calc R . . C7A C 0.2268(14) -0.1371(7) 0.1079(5) 0.042(4) Uani 1 1 d . . . C8A C 0.3324(14) -0.1087(7) 0.0857(5) 0.044(4) Uani 1 1 d . . . H8A H 0.3277 -0.0600 0.0771 0.053 Uiso 1 1 calc R . . C9A C 0.4538(14) -0.1374(7) 0.0891(5) 0.044(4) Uani 1 1 d . . . H9A H 0.5310 -0.1098 0.0815 0.053 Uiso 1 1 calc R . . C10A C 0.4700(16) -0.2007(7) 0.1135(5) 0.044(4) Uani 1 1 d . . . C11A C 0.3630(15) -0.2305(7) 0.1320(5) 0.044(4) Uani 1 1 d . . . H11A H 0.3772 -0.2672 0.1560 0.053 Uiso 1 1 calc R . . C12A C 0.2418(13) -0.1995(7) 0.1315(5) 0.043(4) Uani 1 1 d . . . H12A H 0.1733 -0.2163 0.1532 0.051 Uiso 1 1 calc R . . C13A C 0.0996(13) -0.1025(8) 0.1107(6) 0.057(4) Uani 1 1 d . . . H13A H 0.1135 -0.0523 0.1115 0.085 Uiso 1 1 calc R . . H13B H 0.0605 -0.1116 0.1438 0.085 Uiso 1 1 calc R . . H13C H 0.0424 -0.1213 0.0787 0.085 Uiso 1 1 calc R . . C14A C 0.5960(15) -0.2335(7) 0.1134(6) 0.055(4) Uani 1 1 d . . . H14A H 0.6027 -0.2577 0.1464 0.066 Uiso 1 1 calc R . . C15A C 0.7129(14) -0.1818(8) 0.1197(5) 0.055(4) Uani 1 1 d . . . H15A H 0.7203 -0.1627 0.0855 0.082 Uiso 1 1 calc R . . H15B H 0.7908 -0.2059 0.1284 0.082 Uiso 1 1 calc R . . H15C H 0.7019 -0.1439 0.1491 0.082 Uiso 1 1 calc R . . C16A C 0.5963(15) -0.2906(7) 0.0646(5) 0.059(4) Uani 1 1 d . . . H16A H 0.5335 -0.3278 0.0683 0.089 Uiso 1 1 calc R . . H16B H 0.6818 -0.3094 0.0632 0.089 Uiso 1 1 calc R . . H16C H 0.5739 -0.2711 0.0310 0.089 Uiso 1 1 calc R . . C17A C 0.4895(16) 0.3127(7) 0.2549(5) 0.045(4) Uani 1 1 d . . . C18A C 0.3641(15) 0.3143(7) 0.2701(6) 0.049(4) Uani 1 1 d . . . H18A H 0.2954 0.2874 0.2450 0.058 Uiso 1 1 calc R . . C19A C 0.3359(14) 0.3387(7) 0.3229(5) 0.043(4) Uani 1 1 d . . . H19A H 0.2476 0.3295 0.3339 0.052 Uiso 1 1 calc R . . C20A C 0.4364(16) 0.3661(7) 0.3648(6) 0.049(4) Uani 1 1 d . . . C21A C 0.5642(14) 0.3645(6) 0.3499(5) 0.040(4) Uani 1 1 d . . . H21A H 0.6357 0.3720 0.3793 0.048 Uiso 1 1 calc R . . C22A C 0.5917(14) 0.3361(7) 0.2971(5) 0.044(4) Uani 1 1 d . . . H22A H 0.6823 0.3259 0.2898 0.053 Uiso 1 1 calc R . . C23A C 0.5201(15) 0.2803(8) 0.1986(5) 0.062(4) Uani 1 1 d . . . H23A H 0.4519 0.2459 0.1832 0.093 Uiso 1 1 calc R . . H23B H 0.6019 0.2574 0.2012 0.093 Uiso 1 1 calc R . . H23C H 0.5264 0.3165 0.1751 0.093 Uiso 1 1 calc R . . C24A C 0.3952(15) 0.3931(7) 0.4204(6) 0.055(4) Uani 1 1 d . . . H24A H 0.3301 0.3590 0.4301 0.065 Uiso 1 1 calc R . . C25A C 0.3325(15) 0.4615(8) 0.4183(6) 0.065(4) Uani 1 1 d . . . H25A H 0.3956 0.4961 0.4100 0.098 Uiso 1 1 calc R . . H25B H 0.2996 0.4773 0.4536 0.098 Uiso 1 1 calc R . . H25C H 0.2615 0.4554 0.3898 0.098 Uiso 1 1 calc R . . C26A C 0.5083(14) 0.4018(7) 0.4654(5) 0.055(4) Uani 1 1 d . . . H26A H 0.5733 0.4350 0.4567 0.083 Uiso 1 1 calc R . . H26B H 0.5465 0.3568 0.4674 0.083 Uiso 1 1 calc R . . H26C H 0.4763 0.4190 0.5006 0.083 Uiso 1 1 calc R . . C27A C 0.4235(15) 0.2058(7) 0.4317(5) 0.043(4) Uani 1 1 d . . . H27A H 0.3386 0.2012 0.4149 0.052 Uiso 1 1 calc R . . C28A C 0.4443(14) 0.1902(7) 0.4837(6) 0.047(4) Uani 1 1 d . . . H28A H 0.3752 0.1749 0.5023 0.057 Uiso 1 1 calc R . . C29A C 0.5648(17) 0.1970(7) 0.5078(5) 0.048(4) Uani 1 1 d . . . C30A C 0.6678(16) 0.2155(7) 0.4791(6) 0.051(4) Uani 1 1 d . . . H30A H 0.7535 0.2179 0.4949 0.062 Uiso 1 1 calc R . . C31A C 0.6398(14) 0.2303(7) 0.4267(6) 0.050(4) Uani 1 1 d . . . H31A H 0.7081 0.2428 0.4063 0.061 Uiso 1 1 calc R . . C32A C 0.6808(15) 0.1551(6) 0.7208(6) 0.043(4) Uani 1 1 d . . . H32A H 0.7646 0.1484 0.7360 0.051 Uiso 1 1 calc R . . C33A C 0.6650(14) 0.1659(7) 0.6675(5) 0.043(4) Uani 1 1 d . . . H33A H 0.7364 0.1663 0.6461 0.052 Uiso 1 1 calc R . . C34A C 0.5433(15) 0.1762(7) 0.6454(6) 0.045(4) Uani 1 1 d . . . C35A C 0.4420(15) 0.1778(7) 0.6788(6) 0.053(4) Uani 1 1 d . . . H35A H 0.3582 0.1870 0.6651 0.064 Uiso 1 1 calc R . . C36A C 0.4651(15) 0.1657(7) 0.7324(5) 0.047(4) Uani 1 1 d . . . H36A H 0.3962 0.1661 0.7552 0.056 Uiso 1 1 calc R . . O1B O 1.1052(9) 0.5190(5) 0.2840(3) 0.043(2) Uani 1 1 d . . . O2B O 0.8572(8) 0.5203(5) 0.2822(3) 0.042(2) Uani 1 1 d . . . O3B O 0.8249(9) 0.2969(5) 0.1838(3) 0.044(2) Uani 1 1 d . . . O4B O 1.0723(8) 0.2913(5) 0.1908(3) 0.038(2) Uani 1 1 d . . . N1B N 0.9408(11) 0.2439(5) 0.0902(4) 0.038(3) Uani 1 1 d . . . N2B N 1.0173(13) 0.3734(5) -0.2401(5) 0.046(3) Uani 1 1 d . . . N3B N 0.9380(14) 0.3121(6) -0.0627(5) 0.053(3) Uani 1 1 d . . . N4B N 1.0428(14) 0.3197(6) -0.0822(5) 0.049(3) Uani 1 1 d . . . C1B C 1.0469(14) 0.4645(8) 0.2586(5) 0.041(4) Uani 1 1 d . . . C2B C 0.9013(15) 0.4651(7) 0.2568(5) 0.042(4) Uani 1 1 d . . . C3B C 0.8254(13) 0.4098(7) 0.2279(5) 0.040(3) Uani 1 1 d . . . H3B H 0.7350 0.4125 0.2229 0.048 Uiso 1 1 calc R . . C4B C 0.8851(14) 0.3517(8) 0.2069(5) 0.041(4) Uani 1 1 d . . . C5B C 1.0310(13) 0.3492(8) 0.2108(5) 0.036(3) Uani 1 1 d . . . C6B C 1.1037(14) 0.4073(7) 0.2336(5) 0.041(4) Uani 1 1 d . . . H6B H 1.1941 0.4080 0.2321 0.049 Uiso 1 1 calc R . . C7B C 1.1417(15) 0.6452(7) 0.3768(5) 0.047(4) Uani 1 1 d . . . C8B C 1.0776(17) 0.5909(7) 0.3993(5) 0.051(4) Uani 1 1 d . . . H8B H 1.1258 0.5489 0.4058 0.061 Uiso 1 1 calc R . . C9B C 0.9470(16) 0.5886(7) 0.4020(5) 0.048(4) Uani 1 1 d . . . H9B H 0.9042 0.5446 0.4096 0.057 Uiso 1 1 calc R . . C10B C 0.8698(15) 0.6390(7) 0.3810(5) 0.044(4) Uani 1 1 d . . . C11B C 0.9315(16) 0.6944(7) 0.3604(5) 0.046(4) Uani 1 1 d . . . H11B H 0.8783 0.7246 0.3391 0.055 Uiso 1 1 calc R . . C12B C 1.0670(16) 0.6977(7) 0.3577(5) 0.050(4) Uani 1 1 d . . . H12B H 1.1064 0.7307 0.3355 0.060 Uiso 1 1 calc R . . C13B C 1.2838(15) 0.6443(8) 0.3709(6) 0.060(4) Uani 1 1 d . . . H13D H 1.3303 0.6566 0.4068 0.090 Uiso 1 1 calc R . . H13E H 1.3076 0.6781 0.3471 0.090 Uiso 1 1 calc R . . H13F H 1.3060 0.5977 0.3549 0.090 Uiso 1 1 calc R . . C14B C 0.7275(15) 0.6363(7) 0.3825(5) 0.053(4) Uani 1 1 d . . . H14B H 0.6908 0.6589 0.3515 0.063 Uiso 1 1 calc R . . C15B C 0.6628(17) 0.5644(8) 0.3780(6) 0.073(5) Uani 1 1 d . . . H15D H 0.6946 0.5340 0.3475 0.109 Uiso 1 1 calc R . . H15E H 0.5699 0.5678 0.3717 0.109 Uiso 1 1 calc R . . H15F H 0.6822 0.5451 0.4119 0.109 Uiso 1 1 calc R . . C16B C 0.6971(18) 0.6813(9) 0.4357(7) 0.083(5) Uani 1 1 d . . . H16D H 0.7509 0.6682 0.4663 0.125 Uiso 1 1 calc R . . H16E H 0.6066 0.6738 0.4418 0.125 Uiso 1 1 calc R . . H16F H 0.7146 0.7304 0.4329 0.125 Uiso 1 1 calc R . . C17B C 0.8673(14) 0.1028(6) 0.1326(5) 0.038(3) Uani 1 1 d . . . C18B C 0.7871(14) 0.1301(6) 0.1738(6) 0.044(4) Uani 1 1 d . . . H18B H 0.6955 0.1383 0.1631 0.053 Uiso 1 1 calc R . . C19B C 0.8405(15) 0.1586(7) 0.2278(5) 0.047(4) Uani 1 1 d . . . H19B H 0.7852 0.1859 0.2532 0.056 Uiso 1 1 calc R . . C20B C 0.9746(15) 0.1612(7) 0.2406(5) 0.045(4) Uani 1 1 d . . . C21B C 1.0536(15) 0.1359(6) 0.1984(6) 0.048(4) Uani 1 1 d . . . H21B H 1.1481 0.1469 0.2042 0.057 Uiso 1 1 calc R . . C22B C 1.0020(14) 0.1059(6) 0.1456(6) 0.044(4) Uani 1 1 d . . . H22B H 1.0605 0.0970 0.1157 0.053 Uiso 1 1 calc R . . C23B C 1.0336(15) 0.1936(8) 0.2947(5) 0.062(4) Uani 1 1 d . . . H23D H 0.9714 0.2227 0.3136 0.092 Uiso 1 1 calc R . . H23E H 1.1094 0.2224 0.2898 0.092 Uiso 1 1 calc R . . H23F H 1.0589 0.1571 0.3163 0.092 Uiso 1 1 calc R . . C24B C 0.8045(13) 0.0719(7) 0.0786(5) 0.046(4) Uani 1 1 d . . . H24B H 0.7322 0.1013 0.0690 0.055 Uiso 1 1 calc R . . C25B C 0.7479(16) -0.0017(8) 0.0852(7) 0.071(5) Uani 1 1 d . . . H25D H 0.8164 -0.0294 0.0987 0.107 Uiso 1 1 calc R . . H25E H 0.7102 -0.0249 0.0498 0.107 Uiso 1 1 calc R . . H25F H 0.6817 0.0032 0.1111 0.107 Uiso 1 1 calc R . . C26B C 0.8957(15) 0.0669(8) 0.0328(5) 0.063(5) Uani 1 1 d . . . H26D H 0.9299 0.1135 0.0294 0.095 Uiso 1 1 calc R . . H26E H 0.8490 0.0464 -0.0016 0.095 Uiso 1 1 calc R . . H26F H 0.9666 0.0376 0.0414 0.095 Uiso 1 1 calc R . . C27B C 1.0488(17) 0.2469(7) 0.0668(6) 0.053(4) Uani 1 1 d . . . H27B H 1.1246 0.2338 0.0854 0.063 Uiso 1 1 calc R . . C28B C 1.0581(14) 0.2687(7) 0.0152(5) 0.047(4) Uani 1 1 d . . . H28B H 1.1376 0.2698 -0.0009 0.057 Uiso 1 1 calc R . . C29B C 0.9467(17) 0.2884(7) -0.0110(5) 0.048(4) Uani 1 1 d . . . C30B C 0.8315(16) 0.2852(7) 0.0135(6) 0.051(4) Uani 1 1 d . . . H30B H 0.7541 0.2976 -0.0044 0.061 Uiso 1 1 calc R . . C31B C 0.8314(15) 0.2635(6) 0.0648(6) 0.047(4) Uani 1 1 d . . . H31B H 0.7537 0.2624 0.0822 0.057 Uiso 1 1 calc R . . C32B C 0.9113(16) 0.3681(6) -0.2137(6) 0.047(4) Uani 1 1 d . . . H32B H 0.8314 0.3759 -0.2320 0.056 Uiso 1 1 calc R . . C33B C 0.9119(14) 0.3521(7) -0.1622(5) 0.045(4) Uani 1 1 d . . . H33B H 0.8349 0.3487 -0.1446 0.054 Uiso 1 1 calc R . . C34B C 1.0306(16) 0.3407(7) -0.1363(5) 0.047(4) Uani 1 1 d . . . C35B C 1.1403(15) 0.3464(7) -0.1620(6) 0.045(4) Uani 1 1 d . . . H35B H 1.2211 0.3391 -0.1442 0.054 Uiso 1 1 calc R . . C36B C 1.1317(16) 0.3628(7) -0.2143(6) 0.048(4) Uani 1 1 d . . . H36B H 1.2076 0.3667 -0.2326 0.058 Uiso 1 1 calc R . . S1T S 0.3492(4) 0.1069(2) 0.10747(15) 0.0528(11) Uani 1 1 d . . . O1T O 0.2590(10) 0.0545(5) 0.0794(4) 0.062(3) Uani 1 1 d . . . O2T O 0.4543(10) 0.0814(6) 0.1372(4) 0.082(4) Uani 1 1 d . . . O3T O 0.2931(10) 0.1674(5) 0.1337(4) 0.069(3) Uani 1 1 d . . . C1T C 0.4244(17) 0.1405(10) 0.0542(8) 0.073(5) Uani 1 1 d . . . F1T F 0.5143(10) 0.1891(5) 0.0718(4) 0.082(3) Uani 1 1 d . . . F2T F 0.4836(9) 0.0880(6) 0.0224(3) 0.079(3) Uani 1 1 d . . . F3T F 0.3402(9) 0.1655(5) 0.0197(4) 0.089(3) Uani 1 1 d . . . S2T S 0.4937(4) 0.6207(2) 0.21916(17) 0.0626(12) Uani 1 1 d . . . O4T O 0.5418(12) 0.6142(6) 0.1663(4) 0.089(4) Uani 1 1 d . . . O5T O 0.3781(10) 0.6547(6) 0.2238(5) 0.090(4) Uani 1 1 d . . . O6T O 0.5876(11) 0.6397(6) 0.2638(5) 0.083(3) Uani 1 1 d . . . C2T C 0.4460(19) 0.5312(9) 0.2242(8) 0.070(5) Uani 1 1 d . . . F4T F 0.4037(10) 0.5245(5) 0.2734(4) 0.085(3) Uani 1 1 d . . . F5T F 0.5414(11) 0.4892(5) 0.2187(5) 0.112(4) Uani 1 1 d . . . F6T F 0.3540(12) 0.5053(6) 0.1884(5) 0.112(4) Uani 1 1 d . . . S3T S 0.9481(4) 0.8415(2) 0.26678(16) 0.0539(11) Uani 1 1 d . . . O7T O 1.0134(9) 0.8248(5) 0.2180(4) 0.059(3) Uani 1 1 d . . . O8T O 0.8230(10) 0.8081(5) 0.2668(4) 0.066(3) Uani 1 1 d . . . O9T O 1.0287(10) 0.8443(5) 0.3170(4) 0.069(3) Uani 1 1 d . . . C3T C 0.912(2) 0.9336(9) 0.2658(7) 0.072(5) Uani 1 1 d . . . F7T F 0.8469(10) 0.9426(5) 0.2211(4) 0.092(3) Uani 1 1 d . . . F8T F 0.8462(11) 0.9577(5) 0.3072(5) 0.100(3) Uani 1 1 d . . . F9T F 1.0190(10) 0.9727(5) 0.2701(5) 0.091(3) Uani 1 1 d . . . S4T S 0.9361(5) 0.3718(3) 0.38863(17) 0.0839(17) Uani 0.50 1 d P A 1 O10T O 0.8538(9) 0.3161(5) 0.3623(4) 0.056(3) Uani 0.50 1 d P A 1 O11T O 0.845(2) 0.4241(11) 0.4196(9) 0.045(6) Uani 0.50 1 d P A 1 O12T O 1.0098(14) 0.4122(7) 0.3623(4) 0.104(5) Uani 0.50 1 d P A 1 C4T C 1.017(3) 0.3387(15) 0.4428(13) 0.038(9) Uani 0.50 1 d P A 1 F10T F 1.092(3) 0.2927(13) 0.4257(8) 0.069(8) Uani 0.50 1 d P A 1 F11T F 0.9365(11) 0.3174(6) 0.4776(4) 0.104(4) Uani 0.50 1 d P A 1 F12T F 1.0933(19) 0.3882(12) 0.4755(8) 0.046(5) Uani 0.50 1 d P A 1 S42T S 0.9361(5) 0.3718(3) 0.38863(17) 0.0839(17) Uani 0.50 1 d P B 2 O102 O 0.8538(9) 0.3161(5) 0.3623(4) 0.056(3) Uani 0.50 1 d P B 2 O112 O 1.088(3) 0.315(2) 0.3961(16) 0.123(14) Uani 0.50 1 d P B 2 O122 O 1.0098(14) 0.4122(7) 0.3623(4) 0.104(5) Uani 0.50 1 d P B 2 C42T C 0.940(8) 0.389(3) 0.4566(19) 0.14(3) Uani 0.50 1 d P B 2 F102 F 0.830(4) 0.4290(19) 0.4571(17) 0.159(16) Uani 0.50 1 d P B 2 F112 F 0.9365(11) 0.3174(6) 0.4776(4) 0.104(4) Uani 0.50 1 d P B 2 F122 F 1.038(4) 0.4274(19) 0.4810(11) 0.116(10) Uani 0.50 1 d P B 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 0.0475(9) 0.0412(8) 0.0315(7) 0.0120(5) -0.0028(6) 0.0023(5) Ru2 0.0469(9) 0.0429(8) 0.0310(7) 0.0118(5) -0.0019(5) 0.0012(6) Ru3 0.0525(9) 0.0416(8) 0.0339(7) 0.0116(5) 0.0001(6) 0.0027(6) Ru4 0.0444(9) 0.0429(8) 0.0323(7) 0.0116(5) -0.0003(5) 0.0020(6) O1A 0.040(6) 0.037(6) 0.044(5) 0.012(5) 0.000(4) -0.005(4) O2A 0.049(6) 0.035(5) 0.037(5) 0.008(5) -0.009(5) 0.004(5) O3A 0.052(6) 0.041(6) 0.037(5) 0.015(5) -0.001(4) 0.000(5) O4A 0.049(6) 0.040(6) 0.034(5) 0.012(4) -0.001(4) -0.001(5) N1A 0.053(9) 0.047(7) 0.027(6) 0.016(5) -0.001(7) 0.000(6) N2A 0.046(9) 0.041(7) 0.042(7) 0.010(5) 0.005(8) 0.004(6) N3A 0.061(10) 0.065(8) 0.037(9) 0.017(6) 0.006(7) 0.008(7) N4A 0.066(10) 0.057(8) 0.032(8) 0.013(6) -0.003(7) 0.009(7) C1A 0.048(12) 0.041(10) 0.027(8) 0.013(7) -0.003(7) 0.000(8) C2A 0.053(12) 0.043(10) 0.024(7) 0.019(7) -0.011(7) -0.002(9) C3A 0.052(10) 0.043(9) 0.026(7) 0.016(7) 0.006(7) 0.016(9) C4A 0.073(13) 0.032(9) 0.016(7) 0.011(7) -0.007(7) 0.006(9) C5A 0.035(11) 0.047(11) 0.031(8) 0.022(8) 0.009(7) 0.004(8) C6A 0.051(10) 0.053(10) 0.041(8) 0.029(8) 0.002(8) 0.007(9) C7A 0.047(11) 0.052(9) 0.027(7) 0.011(7) -0.013(7) -0.001(8) C8A 0.041(11) 0.053(9) 0.036(8) 0.001(7) 0.005(7) -0.004(8) C9A 0.053(11) 0.043(9) 0.032(8) -0.002(7) -0.006(7) 0.001(7) C10A 0.070(13) 0.038(9) 0.021(7) 0.003(6) -0.012(7) 0.003(9) C11A 0.059(12) 0.046(9) 0.027(8) 0.018(7) -0.013(7) -0.012(8) C12A 0.040(10) 0.050(9) 0.037(8) 0.007(7) -0.008(7) -0.002(7) C13A 0.044(10) 0.070(10) 0.056(9) 0.020(8) -0.007(8) -0.002(8) C14A 0.069(12) 0.053(9) 0.045(9) 0.012(8) 0.002(8) 0.010(9) C15A 0.059(11) 0.066(10) 0.043(9) 0.021(7) -0.001(8) 0.007(8) C16A 0.076(12) 0.056(10) 0.048(9) 0.008(8) 0.005(8) 0.021(8) C17A 0.059(12) 0.043(9) 0.036(9) 0.021(7) 0.000(9) -0.007(7) C18A 0.040(12) 0.054(9) 0.054(11) 0.019(8) 0.000(8) -0.011(7) C19A 0.048(10) 0.051(9) 0.038(9) 0.033(7) 0.000(8) 0.009(7) C20A 0.068(13) 0.034(8) 0.050(10) 0.015(7) 0.003(9) 0.011(8) C21A 0.040(11) 0.044(8) 0.042(10) 0.026(7) 0.001(7) 0.006(7) C22A 0.046(10) 0.044(8) 0.046(10) 0.016(7) 0.009(8) -0.003(7) C23A 0.067(12) 0.083(11) 0.039(9) 0.016(8) 0.006(8) 0.002(9) C24A 0.062(11) 0.055(10) 0.052(10) 0.022(8) 0.013(8) 0.004(8) C25A 0.051(11) 0.072(11) 0.070(11) 0.002(9) -0.003(8) 0.010(8) C26A 0.071(12) 0.061(10) 0.031(8) 0.003(7) -0.008(8) -0.003(8) C27A 0.052(11) 0.052(9) 0.027(9) 0.010(7) 0.001(8) 0.006(7) C28A 0.034(10) 0.055(9) 0.052(11) 0.016(7) -0.011(8) 0.000(7) C29A 0.074(14) 0.049(9) 0.026(9) 0.010(7) 0.022(10) 0.007(8) C30A 0.066(12) 0.060(10) 0.027(9) 0.003(7) -0.010(9) 0.017(8) C31A 0.033(10) 0.060(10) 0.057(11) 0.003(8) 0.002(8) -0.001(7) C32A 0.042(11) 0.038(8) 0.050(10) 0.014(7) -0.001(9) 0.002(7) C33A 0.049(11) 0.052(9) 0.032(9) 0.016(7) 0.006(7) 0.006(7) C34A 0.051(11) 0.048(9) 0.040(10) 0.019(7) 0.005(9) 0.010(7) C35A 0.051(11) 0.063(10) 0.047(10) 0.015(8) -0.004(9) 0.014(8) C36A 0.056(12) 0.055(9) 0.031(9) 0.015(7) -0.005(7) 0.009(7) O1B 0.053(7) 0.038(6) 0.039(5) 0.014(5) 0.002(5) 0.000(5) O2B 0.047(6) 0.045(6) 0.034(5) 0.008(5) 0.003(4) 0.001(5) O3B 0.050(6) 0.039(6) 0.046(6) 0.015(5) 0.000(5) 0.003(5) O4B 0.042(6) 0.036(6) 0.038(5) 0.010(4) 0.000(4) -0.002(5) N1B 0.024(8) 0.059(7) 0.035(7) 0.017(5) 0.013(7) 0.000(6) N2B 0.039(9) 0.045(7) 0.055(8) 0.013(6) -0.002(8) 0.000(6) N3B 0.063(10) 0.062(8) 0.034(8) 0.015(6) -0.005(7) -0.007(7) N4B 0.054(9) 0.052(7) 0.042(8) 0.011(6) 0.001(7) 0.002(6) C1B 0.047(11) 0.045(10) 0.039(8) 0.025(8) 0.005(8) 0.005(9) C2B 0.077(13) 0.036(9) 0.017(7) 0.017(7) 0.005(8) 0.008(9) C3B 0.040(9) 0.043(10) 0.038(8) 0.011(7) 0.003(7) 0.002(8) C4B 0.057(12) 0.036(10) 0.032(8) 0.016(7) -0.001(7) 0.001(9) C5B 0.047(11) 0.038(10) 0.025(7) 0.014(7) -0.009(7) -0.003(8) C6B 0.045(10) 0.049(10) 0.032(8) 0.017(7) 0.005(7) 0.005(9) C7B 0.070(12) 0.048(9) 0.024(7) 0.009(7) -0.010(7) 0.019(8) C8B 0.077(14) 0.039(9) 0.035(8) 0.005(7) -0.011(8) 0.009(8) C9B 0.053(12) 0.058(10) 0.028(8) -0.003(7) -0.001(7) -0.008(8) C10B 0.063(12) 0.048(9) 0.022(7) 0.014(7) -0.001(7) 0.006(8) C11B 0.058(13) 0.046(9) 0.033(8) 0.008(7) -0.004(7) 0.005(8) C12B 0.070(14) 0.042(9) 0.037(8) 0.008(7) -0.003(8) -0.007(8) C13B 0.070(13) 0.056(10) 0.050(9) 0.004(7) -0.007(8) 0.002(8) C14B 0.061(13) 0.065(11) 0.035(9) 0.017(7) 0.008(7) 0.007(8) C15B 0.089(14) 0.072(12) 0.051(10) -0.015(8) 0.013(9) -0.005(10) C16B 0.092(15) 0.083(13) 0.075(12) 0.002(10) 0.035(10) 0.008(10) C17B 0.044(11) 0.028(7) 0.043(9) 0.013(6) 0.002(8) -0.003(6) C18B 0.046(10) 0.040(8) 0.051(10) 0.025(7) 0.003(8) 0.000(7) C19B 0.059(12) 0.046(9) 0.041(10) 0.023(7) 0.004(8) -0.001(7) C20B 0.065(12) 0.048(9) 0.025(8) 0.010(7) 0.005(8) 0.009(8) C21B 0.060(11) 0.034(8) 0.051(10) 0.017(7) -0.003(9) 0.002(7) C22B 0.051(11) 0.037(8) 0.048(10) 0.021(7) -0.002(8) 0.003(7) C23B 0.074(12) 0.073(11) 0.036(9) 0.004(8) -0.008(8) 0.012(9) C24B 0.037(9) 0.052(9) 0.049(10) 0.010(7) 0.007(8) 0.002(7) C25B 0.068(12) 0.064(11) 0.078(12) 0.011(9) -0.008(9) -0.018(9) C26B 0.092(13) 0.053(10) 0.039(9) -0.004(7) -0.014(9) 0.000(8) C27B 0.067(13) 0.055(10) 0.036(9) 0.010(7) -0.007(9) 0.010(8) C28B 0.041(10) 0.061(9) 0.043(9) 0.015(7) 0.007(8) 0.005(7) C29B 0.066(13) 0.047(9) 0.032(9) 0.009(7) 0.000(9) -0.005(8) C30B 0.052(12) 0.065(10) 0.040(9) 0.024(8) -0.003(8) 0.008(8) C31B 0.056(11) 0.040(8) 0.045(10) 0.008(7) -0.003(8) -0.005(7) C32B 0.043(12) 0.040(9) 0.057(11) 0.011(7) -0.010(9) 0.000(7) C33B 0.051(11) 0.052(9) 0.035(9) 0.017(7) 0.004(8) 0.002(7) C34B 0.053(12) 0.054(9) 0.038(9) 0.025(7) -0.005(9) 0.003(7) C35B 0.037(11) 0.059(10) 0.046(10) 0.022(7) 0.010(8) 0.001(7) C36B 0.063(13) 0.040(9) 0.043(10) 0.013(7) 0.011(8) -0.004(7) S1T 0.052(3) 0.063(3) 0.045(2) 0.017(2) 0.003(2) 0.006(2) O1T 0.067(7) 0.049(6) 0.067(7) -0.003(5) 0.006(6) -0.007(5) O2T 0.064(8) 0.126(10) 0.069(7) 0.059(7) -0.008(6) 0.023(7) O3T 0.068(8) 0.064(7) 0.070(7) -0.007(6) 0.006(6) 0.003(6) C1T 0.063(13) 0.080(13) 0.080(13) 0.039(11) -0.021(11) 0.005(11) F1T 0.074(7) 0.092(7) 0.083(7) 0.017(6) 0.020(6) -0.020(6) F2T 0.069(7) 0.119(8) 0.047(5) 0.010(5) 0.012(5) 0.003(6) F3T 0.091(8) 0.120(8) 0.068(6) 0.057(6) 0.003(6) 0.013(6) S2T 0.049(3) 0.077(3) 0.068(3) 0.038(2) -0.004(2) 0.004(2) O4T 0.097(10) 0.121(10) 0.057(8) 0.040(7) 0.004(7) -0.014(7) O5T 0.042(8) 0.096(9) 0.146(11) 0.062(8) 0.010(7) 0.007(6) O6T 0.083(9) 0.092(8) 0.077(8) 0.027(6) -0.006(7) 0.004(6) C2T 0.076(14) 0.071(12) 0.069(13) 0.030(10) -0.001(11) 0.009(11) F4T 0.107(8) 0.071(6) 0.087(7) 0.039(5) 0.021(6) 0.004(5) F5T 0.099(9) 0.079(7) 0.168(12) 0.035(7) 0.036(8) 0.033(7) F6T 0.122(10) 0.105(8) 0.104(8) 0.020(7) -0.020(8) -0.033(7) S3T 0.052(3) 0.057(3) 0.056(3) 0.021(2) 0.001(2) 0.005(2) O7T 0.055(7) 0.076(7) 0.051(6) 0.020(5) 0.013(5) 0.004(5) O8T 0.039(7) 0.078(7) 0.087(8) 0.026(6) 0.009(6) -0.003(5) O9T 0.072(8) 0.087(8) 0.054(7) 0.029(6) -0.002(6) 0.008(6) C3T 0.093(16) 0.058(11) 0.059(12) 0.005(9) -0.031(12) 0.003(11) F7T 0.098(8) 0.075(7) 0.102(8) 0.028(6) -0.028(7) 0.017(5) F8T 0.108(9) 0.079(7) 0.115(9) -0.002(6) 0.033(7) 0.023(6) F9T 0.081(8) 0.055(6) 0.138(9) 0.024(6) -0.008(7) -0.009(6) S4T 0.119(5) 0.086(3) 0.045(3) 0.028(3) -0.022(3) -0.040(3) O10T 0.055(7) 0.065(7) 0.048(6) 0.008(5) -0.002(5) -0.005(5) O11T 0.028(12) 0.041(12) 0.060(15) -0.031(12) 0.029(12) 0.013(9) O12T 0.146(13) 0.121(10) 0.046(7) 0.040(7) -0.010(7) -0.060(9) C4T 0.013(18) 0.030(18) 0.08(3) 0.023(18) 0.026(19) 0.014(17) F10T 0.089(18) 0.095(15) 0.029(11) 0.040(11) -0.020(11) 0.016(12) F11T 0.092(9) 0.167(11) 0.063(6) 0.070(7) -0.009(6) -0.031(7) F12T 0.047(14) 0.067(14) 0.025(10) 0.015(10) -0.002(9) -0.003(11) S42T 0.119(5) 0.086(3) 0.045(3) 0.028(3) -0.022(3) -0.040(3) O102 0.055(7) 0.065(7) 0.048(6) 0.008(5) -0.002(5) -0.005(5) O112 0.038(18) 0.17(4) 0.13(3) -0.08(3) 0.01(2) 0.00(2) O122 0.146(13) 0.121(10) 0.046(7) 0.040(7) -0.010(7) -0.060(9) C42T 0.23(8) 0.14(5) 0.06(3) 0.04(4) -0.05(5) -0.05(6) F102 0.16(3) 0.13(3) 0.17(3) -0.05(3) 0.00(3) 0.06(2) F112 0.092(9) 0.167(11) 0.063(6) 0.070(7) -0.009(6) -0.031(7) F122 0.13(3) 0.17(3) 0.046(14) 0.006(19) -0.001(17) -0.04(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 O2A 2.079(8) . ? Ru1 O1A 2.107(8) . ? Ru1 N2A 2.115(11) 2_656 ? Ru1 C12A 2.155(13) . ? Ru1 C7A 2.168(12) . ? Ru1 C9A 2.169(13) . ? Ru1 C11A 2.172(13) . ? Ru1 C10A 2.176(13) . ? Ru1 C8A 2.185(13) . ? Ru2 O3A 2.065(9) . ? Ru2 O4A 2.089(9) . ? Ru2 N1A 2.111(10) . ? Ru2 C22A 2.142(13) . ? Ru2 C19A 2.164(13) . ? Ru2 C18A 2.183(13) . ? Ru2 C21A 2.197(13) . ? Ru2 C17A 2.207(12) . ? Ru2 C20A 2.216(13) . ? Ru3 O2B 2.071(9) . ? Ru3 O1B 2.079(9) . ? Ru3 N2B 2.110(12) 2_765 ? Ru3 C7B 2.157(14) . ? Ru3 C8B 2.159(13) . ? Ru3 C12B 2.169(13) . ? Ru3 C11B 2.178(13) . ? Ru3 C10B 2.178(14) . ? Ru3 C9B 2.187(13) . ? Ru4 O3B 2.071(9) . ? Ru4 O4B 2.090(8) . ? Ru4 N1B 2.106(10) . ? Ru4 C21B 2.143(13) . ? Ru4 C22B 2.190(13) . ? Ru4 C18B 2.190(13) . ? Ru4 C19B 2.201(13) . ? Ru4 C20B 2.204(12) . ? Ru4 C17B 2.221(12) . ? O1A C1A 1.257(15) . ? O2A C2A 1.276(15) . ? O3A C4A 1.268(15) . ? O4A C5A 1.263(16) . ? N1A C31A 1.342(17) . ? N1A C27A 1.351(17) . ? N2A C36A 1.331(17) . ? N2A C32A 1.337(17) . ? N2A Ru1 2.114(11) 2_656 ? N3A N4A 1.244(16) . ? N3A C29A 1.433(17) . ? N4A C34A 1.419(17) . ? C1A C6A 1.396(19) . ? C1A C2A 1.507(19) . ? C2A C3A 1.394(18) . ? C3A C4A 1.386(19) . ? C4A C5A 1.515(19) . ? C5A C6A 1.371(19) . ? C7A C8A 1.403(19) . ? C7A C12A 1.428(18) . ? C7A C13A 1.515(19) . ? C8A C9A 1.407(19) . ? C9A C10A 1.455(18) . ? C10A C11A 1.382(19) . ? C10A C14A 1.48(2) . ? C11A C12A 1.424(19) . ? C14A C16A 1.528(18) . ? C14A C15A 1.54(2) . ? C17A C18A 1.394(19) . ? C17A C22A 1.457(19) . ? C17A C23A 1.514(19) . ? C18A C19A 1.389(19) . ? C19A C20A 1.46(2) . ? C20A C21A 1.415(19) . ? C20A C24A 1.51(2) . ? C21A C22A 1.406(18) . ? C24A C25A 1.509(19) . ? C24A C26A 1.558(19) . ? C27A C28A 1.371(18) . ? C28A C29A 1.351(19) . ? C29A C30A 1.40(2) . ? C30A C31A 1.386(19) . ? C32A C33A 1.370(18) . ? C33A C34A 1.382(19) . ? C34A C35A 1.393(19) . ? C35A C36A 1.391(18) . ? O1B C1B 1.269(16) . ? O2B C2B 1.285(15) . ? O3B C4B 1.262(15) . ? O4B C5B 1.269(15) . ? N1B C27B 1.312(17) . ? N1B C31B 1.358(17) . ? N2B C32B 1.338(17) . ? N2B C36B 1.352(18) . ? N2B Ru3 2.110(12) 2_765 ? N3B N4B 1.246(15) . ? N3B C29B 1.422(18) . ? N4B C34B 1.458(17) . ? C1B C6B 1.372(19) . ? C1B C2B 1.52(2) . ? C2B C3B 1.396(19) . ? C3B C4B 1.369(18) . ? C4B C5B 1.527(19) . ? C5B C6B 1.370(19) . ? C7B C12B 1.420(19) . ? C7B C8B 1.43(2) . ? C7B C13B 1.51(2) . ? C8B C9B 1.37(2) . ? C9B C10B 1.420(19) . ? C10B C11B 1.414(19) . ? C10B C14B 1.49(2) . ? C11B C12B 1.42(2) . ? C14B C15B 1.52(2) . ? C14B C16B 1.54(2) . ? C17B C22B 1.421(18) . ? C17B C18B 1.431(18) . ? C17B C24B 1.489(18) . ? C18B C19B 1.443(19) . ? C19B C20B 1.414(19) . ? C20B C21B 1.429(19) . ? C20B C23B 1.485(19) . ? C21B C22B 1.420(18) . ? C24B C26B 1.535(19) . ? C24B C25B 1.56(2) . ? C27B C28B 1.415(19) . ? C28B C29B 1.386(19) . ? C29B C30B 1.394(19) . ? C30B C31B 1.400(19) . ? C32B C33B 1.359(19) . ? C33B C34B 1.396(19) . ? C34B C35B 1.363(19) . ? C35B C36B 1.381(18) . ? S1T O2T 1.423(10) . ? S1T O3T 1.429(11) . ? S1T O1T 1.434(10) . ? S1T C1T 1.779(19) . ? C1T F1T 1.317(19) . ? C1T F3T 1.336(17) . ? C1T F2T 1.39(2) . ? S2T O5T 1.402(12) . ? S2T O6T 1.427(12) . ? S2T O4T 1.432(12) . ? S2T C2T 1.818(18) . ? C2T F6T 1.300(19) . ? C2T F5T 1.315(19) . ? C2T F4T 1.352(19) . ? S3T O7T 1.439(10) . ? S3T O8T 1.442(11) . ? S3T O9T 1.448(10) . ? S3T C3T 1.846(17) . ? C3T F7T 1.300(17) . ? C3T F9T 1.32(2) . ? C3T F8T 1.32(2) . ? S4T O12T 1.349(12) . ? S4T O10T 1.413(10) . ? S4T O11T 1.577(19) . ? S4T C4T 1.75(3) . ? C4T F10T 1.27(3) . ? C4T F11T 1.34(3) . ? C4T F12T 1.37(4) . ? C42T F122 1.31(6) . ? C42T F102 1.40(8) . ? 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 O2A Ru1 O1A 77.3(4) . . ? O2A Ru1 N2A 83.4(4) . 2_656 ? O1A Ru1 N2A 83.3(4) . 2_656 ? O2A Ru1 C12A 105.5(5) . . ? O1A Ru1 C12A 174.5(4) . . ? N2A Ru1 C12A 101.6(5) 2_656 . ? O2A Ru1 C7A 87.7(4) . . ? O1A Ru1 C7A 138.0(4) . . ? N2A Ru1 C7A 134.1(5) 2_656 . ? C12A Ru1 C7A 38.6(5) . . ? O2A Ru1 C9A 132.6(4) . . ? O1A Ru1 C9A 92.8(4) . . ? N2A Ru1 C9A 142.1(5) 2_656 . ? C12A Ru1 C9A 81.8(5) . . ? C7A Ru1 C9A 69.0(5) . . ? O2A Ru1 C11A 141.5(5) . . ? O1A Ru1 C11A 140.0(5) . . ? N2A Ru1 C11A 91.2(4) 2_656 . ? C12A Ru1 C11A 38.4(5) . . ? C7A Ru1 C11A 69.0(5) . . ? C9A Ru1 C11A 68.0(5) . . ? O2A Ru1 C10A 169.6(4) . . ? O1A Ru1 C10A 107.1(5) . . ? N2A Ru1 C10A 106.3(4) 2_656 . ? C12A Ru1 C10A 69.4(5) . . ? C7A Ru1 C10A 82.7(5) . . ? C9A Ru1 C10A 39.1(5) . . ? C11A Ru1 C10A 37.1(5) . . ? O2A Ru1 C8A 100.6(4) . . ? O1A Ru1 C8A 106.8(4) . . ? N2A Ru1 C8A 169.7(5) 2_656 . ? C12A Ru1 C8A 68.2(5) . . ? C7A Ru1 C8A 37.6(5) . . ? C9A Ru1 C8A 37.7(5) . . ? C11A Ru1 C8A 79.7(5) . . ? C10A Ru1 C8A 69.2(5) . . ? O3A Ru2 O4A 76.7(4) . . ? O3A Ru2 N1A 85.6(4) . . ? O4A Ru2 N1A 84.1(4) . . ? O3A Ru2 C22A 150.4(4) . . ? O4A Ru2 C22A 94.2(5) . . ? N1A Ru2 C22A 122.0(5) . . ? O3A Ru2 C19A 96.3(5) . . ? O4A Ru2 C19A 157.1(4) . . ? N1A Ru2 C19A 117.4(5) . . ? C22A Ru2 C19A 81.2(5) . . ? O3A Ru2 C18A 91.5(4) . . ? O4A Ru2 C18A 120.3(5) . . ? N1A Ru2 C18A 154.0(5) . . ? C22A Ru2 C18A 68.5(5) . . ? C19A Ru2 C18A 37.3(5) . . ? O3A Ru2 C21A 163.1(5) . . ? O4A Ru2 C21A 120.2(5) . . ? N1A Ru2 C21A 95.2(4) . . ? C22A Ru2 C21A 37.8(5) . . ? C19A Ru2 C21A 68.4(5) . . ? C18A Ru2 C21A 80.4(5) . . ? O3A Ru2 C17A 112.6(4) . . ? O4A Ru2 C17A 94.6(5) . . ? N1A Ru2 C17A 161.0(5) . . ? C22A Ru2 C17A 39.1(5) . . ? C19A Ru2 C17A 67.7(5) . . ? C18A Ru2 C17A 37.0(5) . . ? C21A Ru2 C17A 69.0(5) . . ? O3A Ru2 C20A 125.8(5) . . ? O4A Ru2 C20A 157.0(5) . . ? N1A Ru2 C20A 92.2(4) . . ? C22A Ru2 C20A 68.5(6) . . ? C19A Ru2 C20A 38.9(5) . . ? C18A Ru2 C20A 68.7(5) . . ? C21A Ru2 C20A 37.4(5) . . ? C17A Ru2 C20A 81.5(5) . . ? O2B Ru3 O1B 77.4(4) . . ? O2B Ru3 N2B 83.3(4) . 2_765 ? O1B Ru3 N2B 83.8(4) . 2_765 ? O2B Ru3 C7B 157.6(4) . . ? O1B Ru3 C7B 94.8(4) . . ? N2B Ru3 C7B 117.1(5) 2_765 . ? O2B Ru3 C8B 119.7(5) . . ? O1B Ru3 C8B 92.0(5) . . ? N2B Ru3 C8B 155.2(6) 2_765 . ? C7B Ru3 C8B 38.8(5) . . ? O2B Ru3 C12B 158.2(5) . . ? O1B Ru3 C12B 123.7(5) . . ? N2B Ru3 C12B 93.2(5) 2_765 . ? C7B Ru3 C12B 38.3(5) . . ? C8B Ru3 C12B 68.9(5) . . ? O2B Ru3 C11B 120.5(5) . . ? O1B Ru3 C11B 162.0(5) . . ? N2B Ru3 C11B 96.0(5) 2_765 . ? C7B Ru3 C11B 69.1(5) . . ? C8B Ru3 C11B 80.5(5) . . ? C12B Ru3 C11B 38.3(5) . . ? O2B Ru3 C10B 94.5(5) . . ? O1B Ru3 C10B 151.7(4) . . ? N2B Ru3 C10B 122.5(5) 2_765 . ? C7B Ru3 C10B 82.4(5) . . ? C8B Ru3 C10B 68.3(6) . . ? C12B Ru3 C10B 69.3(6) . . ? C11B Ru3 C10B 37.9(5) . . ? O2B Ru3 C9B 95.4(5) . . ? O1B Ru3 C9B 115.0(5) . . ? N2B Ru3 C9B 160.5(5) 2_765 . ? C7B Ru3 C9B 68.6(5) . . ? C8B Ru3 C9B 36.8(5) . . ? C12B Ru3 C9B 80.8(5) . . ? C11B Ru3 C9B 67.8(5) . . ? C10B Ru3 C9B 38.0(5) . . ? O3B Ru4 O4B 77.0(4) . . ? O3B Ru4 N1B 83.9(4) . . ? O4B Ru4 N1B 83.3(4) . . ? O3B Ru4 C21B 147.5(4) . . ? O4B Ru4 C21B 92.3(4) . . ? N1B Ru4 C21B 125.9(5) . . ? O3B Ru4 C22B 165.6(5) . . ? O4B Ru4 C22B 117.3(5) . . ? N1B Ru4 C22B 98.1(5) . . ? C21B Ru4 C22B 38.2(5) . . ? O3B Ru4 C18B 98.4(4) . . ? O4B Ru4 C18B 159.4(4) . . ? N1B Ru4 C18B 116.5(5) . . ? C21B Ru4 C18B 80.8(5) . . ? C22B Ru4 C18B 67.9(5) . . ? O3B Ru4 C19B 90.9(4) . . ? O4B Ru4 C19B 121.1(4) . . ? N1B Ru4 C19B 153.3(5) . . ? C21B Ru4 C19B 68.2(5) . . ? C22B Ru4 C19B 81.0(5) . . ? C18B Ru4 C19B 38.4(5) . . ? O3B Ru4 C20B 110.9(4) . . ? O4B Ru4 C20B 93.9(4) . . ? N1B Ru4 C20B 164.1(5) . . ? C21B Ru4 C20B 38.4(5) . . ? C22B Ru4 C20B 69.2(5) . . ? C18B Ru4 C20B 68.7(5) . . ? C19B Ru4 C20B 37.5(5) . . ? O3B Ru4 C17B 128.3(5) . . ? O4B Ru4 C17B 154.3(5) . . ? N1B Ru4 C17B 93.9(4) . . ? C21B Ru4 C17B 68.6(5) . . ? C22B Ru4 C17B 37.6(5) . . ? C18B Ru4 C17B 37.8(5) . . ? C19B Ru4 C17B 69.0(5) . . ? C20B Ru4 C17B 81.8(5) . . ? C1A O1A Ru1 115.2(9) . . ? C2A O2A Ru1 115.4(9) . . ? C4A O3A Ru2 115.7(9) . . ? C5A O4A Ru2 116.5(9) . . ? C31A N1A C27A 118.6(11) . . ? C31A N1A Ru2 121.9(10) . . ? C27A N1A Ru2 119.4(9) . . ? C36A N2A C32A 120.1(12) . . ? C36A N2A Ru1 120.9(10) . 2_656 ? C32A N2A Ru1 118.8(9) . 2_656 ? N4A N3A C29A 111.6(12) . . ? N3A N4A C34A 114.0(12) . . ? O1A C1A C6A 124.7(14) . . ? O1A C1A C2A 115.9(12) . . ? C6A C1A C2A 119.3(13) . . ? O2A C2A C3A 122.7(14) . . ? O2A C2A C1A 116.0(12) . . ? C3A C2A C1A 121.3(13) . . ? C4A C3A C2A 117.7(14) . . ? O3A C4A C3A 122.8(14) . . ? O3A C4A C5A 115.7(12) . . ? C3A C4A C5A 121.5(13) . . ? O4A C5A C6A 126.6(14) . . ? O4A C5A C4A 113.9(12) . . ? C6A C5A C4A 119.5(14) . . ? C5A C6A C1A 119.9(14) . . ? C8A C7A C12A 118.6(13) . . ? C8A C7A C13A 122.9(12) . . ? C12A C7A C13A 118.4(13) . . ? C8A C7A Ru1 71.9(7) . . ? C12A C7A Ru1 70.2(7) . . ? C13A C7A Ru1 126.4(9) . . ? C7A C8A C9A 121.9(13) . . ? C7A C8A Ru1 70.5(7) . . ? C9A C8A Ru1 70.5(7) . . ? C8A C9A C10A 119.7(14) . . ? C8A C9A Ru1 71.8(8) . . ? C10A C9A Ru1 70.7(7) . . ? C11A C10A C9A 117.6(13) . . ? C11A C10A C14A 122.8(12) . . ? C9A C10A C14A 119.4(14) . . ? C11A C10A Ru1 71.3(8) . . ? C9A C10A Ru1 70.2(7) . . ? C14A C10A Ru1 133.7(9) . . ? C10A C11A C12A 122.9(13) . . ? C10A C11A Ru1 71.6(8) . . ? C12A C11A Ru1 70.1(8) . . ? C11A C12A C7A 119.2(13) . . ? C11A C12A Ru1 71.5(7) . . ? C7A C12A Ru1 71.2(7) . . ? C10A C14A C16A 109.9(11) . . ? C10A C14A C15A 114.7(12) . . ? C16A C14A C15A 113.8(12) . . ? C18A C17A C22A 117.3(13) . . ? C18A C17A C23A 121.6(13) . . ? C22A C17A C23A 120.8(15) . . ? C18A C17A Ru2 70.6(7) . . ? C22A C17A Ru2 68.0(7) . . ? C23A C17A Ru2 126.9(9) . . ? C19A C18A C17A 122.0(13) . . ? C19A C18A Ru2 70.6(7) . . ? C17A C18A Ru2 72.4(8) . . ? C18A C19A C20A 121.3(14) . . ? C18A C19A Ru2 72.1(8) . . ? C20A C19A Ru2 72.5(7) . . ? C21A C20A C19A 117.1(13) . . ? C21A C20A C24A 125.8(13) . . ? C19A C20A C24A 117.1(14) . . ? C21A C20A Ru2 70.6(8) . . ? C19A C20A Ru2 68.7(7) . . ? C24A C20A Ru2 131.2(9) . . ? C22A C21A C20A 120.8(13) . . ? C22A C21A Ru2 69.0(7) . . ? C20A C21A Ru2 72.0(8) . . ? C21A C22A C17A 121.2(14) . . ? C21A C22A Ru2 73.3(8) . . ? C17A C22A Ru2 72.9(8) . . ? C20A C24A C25A 109.4(11) . . ? C20A C24A C26A 112.8(13) . . ? C25A C24A C26A 110.1(12) . . ? N1A C27A C28A 122.3(13) . . ? C29A C28A C27A 118.9(14) . . ? C28A C29A C30A 120.5(13) . . ? C28A C29A N3A 126.7(15) . . ? C30A C29A N3A 112.8(14) . . ? C31A C30A C29A 117.4(13) . . ? N1A C31A C30A 122.1(14) . . ? N2A C32A C33A 122.3(13) . . ? C32A C33A C34A 118.9(14) . . ? C33A C34A C35A 118.7(12) . . ? C33A C34A N4A 125.8(14) . . ? C35A C34A N4A 115.4(13) . . ? C36A C35A C34A 119.2(13) . . ? N2A C36A C35A 120.7(14) . . ? C1B O1B Ru3 116.6(9) . . ? C2B O2B Ru3 116.2(9) . . ? C4B O3B Ru4 115.9(9) . . ? C5B O4B Ru4 116.0(8) . . ? C27B N1B C31B 119.6(11) . . ? C27B N1B Ru4 121.3(9) . . ? C31B N1B Ru4 119.1(10) . . ? C32B N2B C36B 118.7(12) . . ? C32B N2B Ru3 120.9(9) . 2_765 ? C36B N2B Ru3 120.3(11) . 2_765 ? N4B N3B C29B 114.5(12) . . ? N3B N4B C34B 113.4(12) . . ? O1B C1B C6B 125.7(14) . . ? O1B C1B C2B 114.8(13) . . ? C6B C1B C2B 119.4(14) . . ? O2B C2B C3B 124.4(14) . . ? O2B C2B C1B 114.9(12) . . ? C3B C2B C1B 120.7(13) . . ? C4B C3B C2B 118.1(14) . . ? O3B C4B C3B 123.1(14) . . ? O3B C4B C5B 115.7(12) . . ? C3B C4B C5B 121.2(13) . . ? O4B C5B C6B 126.6(13) . . ? O4B C5B C4B 114.0(12) . . ? C6B C5B C4B 119.4(13) . . ? C5B C6B C1B 120.5(14) . . ? C12B C7B C8B 118.3(15) . . ? C12B C7B C13B 121.0(14) . . ? C8B C7B C13B 120.6(12) . . ? C12B C7B Ru3 71.3(8) . . ? C8B C7B Ru3 70.7(8) . . ? C13B C7B Ru3 126.7(9) . . ? C9B C8B C7B 121.4(13) . . ? C9B C8B Ru3 72.7(8) . . ? C7B C8B Ru3 70.5(7) . . ? C8B C9B C10B 121.2(13) . . ? C8B C9B Ru3 70.5(8) . . ? C10B C9B Ru3 70.7(7) . . ? C11B C10B C9B 118.3(14) . . ? C11B C10B C14B 119.9(12) . . ? C9B C10B C14B 121.8(13) . . ? C11B C10B Ru3 71.0(8) . . ? C9B C10B Ru3 71.4(8) . . ? C14B C10B Ru3 131.1(9) . . ? C10B C11B C12B 121.1(13) . . ? C10B C11B Ru3 71.1(8) . . ? C12B C11B Ru3 70.6(8) . . ? C7B C12B C11B 119.6(13) . . ? C7B C12B Ru3 70.4(8) . . ? C11B C12B Ru3 71.2(8) . . ? C10B C14B C15B 116.3(13) . . ? C10B C14B C16B 107.0(13) . . ? C15B C14B C16B 110.4(13) . . ? C22B C17B C18B 118.3(12) . . ? C22B C17B C24B 123.8(12) . . ? C18B C17B C24B 117.9(12) . . ? C22B C17B Ru4 70.0(7) . . ? C18B C17B Ru4 69.9(7) . . ? C24B C17B Ru4 132.6(8) . . ? C17B C18B C19B 121.2(13) . . ? C17B C18B Ru4 72.3(7) . . ? C19B C18B Ru4 71.2(7) . . ? C20B C19B C18B 120.3(13) . . ? C20B C19B Ru4 71.4(8) . . ? C18B C19B Ru4 70.4(7) . . ? C19B C20B C21B 117.8(12) . . ? C19B C20B C23B 121.8(13) . . ? C21B C20B C23B 120.3(14) . . ? C19B C20B Ru4 71.1(7) . . ? C21B C20B Ru4 68.5(7) . . ? C23B C20B Ru4 128.2(10) . . ? C22B C21B C20B 122.4(13) . . ? C22B C21B Ru4 72.7(7) . . ? C20B C21B Ru4 73.1(8) . . ? C21B C22B C17B 120.0(13) . . ? C21B C22B Ru4 69.1(7) . . ? C17B C22B Ru4 72.4(7) . . ? C17B C24B C26B 113.3(11) . . ? C17B C24B C25B 107.1(11) . . ? C26B C24B C25B 110.8(12) . . ? N1B C27B C28B 123.3(13) . . ? C29B C28B C27B 117.3(14) . . ? C28B C29B C30B 119.7(13) . . ? C28B C29B N3B 125.1(16) . . ? C30B C29B N3B 115.2(14) . . ? C29B C30B C31B 119.1(13) . . ? N1B C31B C30B 120.9(14) . . ? N2B C32B C33B 123.6(13) . . ? C32B C33B C34B 117.1(15) . . ? C35B C34B C33B 120.7(13) . . ? C35B C34B N4B 117.1(13) . . ? C33B C34B N4B 122.1(15) . . ? C34B C35B C36B 118.7(13) . . ? N2B C36B C35B 121.2(14) . . ? O2T S1T O3T 116.2(7) . . ? O2T S1T O1T 115.0(7) . . ? O3T S1T O1T 114.8(6) . . ? O2T S1T C1T 102.5(7) . . ? O3T S1T C1T 101.7(8) . . ? O1T S1T C1T 103.8(8) . . ? F1T C1T F3T 108.7(14) . . ? F1T C1T F2T 106.3(15) . . ? F3T C1T F2T 105.1(14) . . ? F1T C1T S1T 113.5(13) . . ? F3T C1T S1T 112.2(13) . . ? F2T C1T S1T 110.6(11) . . ? O5T S2T O6T 114.9(8) . . ? O5T S2T O4T 115.3(8) . . ? O6T S2T O4T 115.3(8) . . ? O5T S2T C2T 102.6(8) . . ? O6T S2T C2T 104.1(8) . . ? O4T S2T C2T 101.9(8) . . ? F6T C2T F5T 106.8(16) . . ? F6T C2T F4T 105.9(16) . . ? F5T C2T F4T 105.3(13) . . ? F6T C2T S2T 113.7(12) . . ? F5T C2T S2T 112.6(14) . . ? F4T C2T S2T 112.0(12) . . ? O7T S3T O8T 116.0(6) . . ? O7T S3T O9T 114.7(6) . . ? O8T S3T O9T 115.2(6) . . ? O7T S3T C3T 102.7(8) . . ? O8T S3T C3T 103.1(8) . . ? O9T S3T C3T 102.3(7) . . ? F7T C3T F9T 107.9(15) . . ? F7T C3T F8T 108.0(16) . . ? F9T C3T F8T 106.8(14) . . ? F7T C3T S3T 111.7(11) . . ? F9T C3T S3T 110.7(13) . . ? F8T C3T S3T 111.5(13) . . ? O12T S4T O10T 124.1(7) . . ? O12T S4T O11T 104.2(11) . . ? O10T S4T O11T 105.1(9) . . ? O12T S4T C4T 114.7(11) . . ? O10T S4T C4T 104.8(11) . . ? O11T S4T C4T 101.3(13) . . ? F10T C4T F11T 113(2) . . ? F10T C4T F12T 105(3) . . ? F11T C4T F12T 102(2) . . ? F10T C4T S4T 111(2) . . ? F11T C4T S4T 112.7(18) . . ? F12T C4T S4T 112.5(19) . . ? F122 C42T F102 109(6) . . ? _diffrn_measured_fraction_theta_max 0.921 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.921 _refine_diff_density_max 1.632 _refine_diff_density_min -0.970 _refine_diff_density_rms 0.191 # SQUEEZE RESULTS (APPEND TO CIF) 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 1 0.001 0.000 0.500 562.4 30.7 2 -0.017 0.500 0.000 491.9 6.2 _platon_squeeze_details ; ? ; # Attachment '- 4D.CIF' data_o11_06mo _database_code_depnum_ccdc_archive 'CCDC 870025' #TrackingRef '- 4D.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C114 H112 F12 N8 O24 Ru4 S4' _chemical_formula_weight 2738.64 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' F F 0.0171 0.0103 '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' _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 15.356(3) _cell_length_b 23.897(5) _cell_length_c 17.071(3) _cell_angle_alpha 90.00 _cell_angle_beta 108.78(3) _cell_angle_gamma 90.00 _cell_volume 5931(2) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 25743 _cell_measurement_theta_min 5.98 _cell_measurement_theta_max 55.02 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.534 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2784 _exptl_absorpt_coefficient_mu 0.662 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8364 _exptl_absorpt_correction_T_max 0.9368 _exptl_absorpt_process_details 'Rigaku Rapid Auto' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'imaging plate' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 54396 _diffrn_reflns_av_R_equivalents 0.1240 _diffrn_reflns_av_sigmaI/netI 0.1207 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 27.48 _reflns_number_total 13558 _reflns_number_gt 5964 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku Rapid Auto' _computing_cell_refinement 'Rigaku Rapid Auto' _computing_data_reduction 'Rigaku Rapid Auto' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Diamond 3.2g,ORTEP3' _computing_publication_material WinGX _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^)+(0.0990P)^2^+0.0000P] 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 13558 _refine_ls_number_parameters 766 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1723 _refine_ls_R_factor_gt 0.0677 _refine_ls_wR_factor_ref 0.2100 _refine_ls_wR_factor_gt 0.1585 _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_restrained_S_all 0.987 _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 0.16148(4) 0.61656(2) 0.21949(4) 0.05134(19) Uani 1 1 d . . . Ru2 Ru 0.73726(4) 0.59170(2) 0.41390(4) 0.04969(18) Uani 1 1 d . . . O1 O 0.2593(3) 0.55766(18) 0.2219(3) 0.0537(12) Uani 1 1 d . . . O2 O 0.2684(3) 0.66796(17) 0.2751(3) 0.0538(12) Uani 1 1 d . . . O3 O 0.6406(4) 0.65173(17) 0.3989(3) 0.0543(12) Uani 1 1 d . . . O4 O 0.6319(3) 0.54225(17) 0.3474(3) 0.0522(12) Uani 1 1 d . . . N1 N 0.1888(4) 0.6434(2) 0.1110(3) 0.0489(14) Uani 1 1 d . . . N2 N 0.2597(4) 0.3810(2) -0.2976(4) 0.0541(15) Uani 1 1 d . . . N3 N 0.2233(5) 0.5275(3) -0.0570(4) 0.0695(19) Uani 1 1 d . . . N4 N 0.2333(5) 0.4941(3) -0.1217(4) 0.072(2) Uani 1 1 d . . . C1 C 0.5451(5) 0.5520(3) 0.3191(4) 0.0496(17) Uani 1 1 d . . . C2 C 0.4898(5) 0.5048(2) 0.2753(4) 0.0476(16) Uani 1 1 d . . . C3 C 0.5329(5) 0.4546(3) 0.2656(5) 0.0584(19) Uani 1 1 d . . . H3 H 0.5978 0.4513 0.2890 0.070 Uiso 1 1 calc R . . C4 C 0.4832(6) 0.4107(3) 0.2233(5) 0.068(2) Uani 1 1 d . . . H4 H 0.5133 0.3768 0.2180 0.082 Uiso 1 1 calc R . . C5 C 0.3896(6) 0.4153(3) 0.1883(5) 0.070(2) Uani 1 1 d . . . H5 H 0.3553 0.3847 0.1581 0.084 Uiso 1 1 calc R . . C6 C 0.3444(5) 0.4641(3) 0.1965(5) 0.0570(19) Uani 1 1 d . . . H6 H 0.2796 0.4668 0.1719 0.068 Uiso 1 1 calc R . . C7 C 0.3945(5) 0.5091(3) 0.2408(4) 0.0486(17) Uani 1 1 d . . . C8 C 0.3479(5) 0.5606(3) 0.2522(4) 0.0457(16) Uani 1 1 d . . . C9 C 0.3993(5) 0.6073(3) 0.2918(4) 0.0460(16) Uani 1 1 d . . . C10 C 0.3553(5) 0.6587(3) 0.3011(4) 0.0480(17) Uani 1 1 d . . . C11 C 0.4108(5) 0.7061(3) 0.3422(4) 0.0481(16) Uani 1 1 d . . . C12 C 0.3690(5) 0.7576(3) 0.3472(5) 0.0567(19) Uani 1 1 d . . . H12 H 0.3043 0.7615 0.3231 0.068 Uiso 1 1 calc R . . C13 C 0.4207(6) 0.8023(3) 0.3865(5) 0.066(2) Uani 1 1 d . . . H13 H 0.3914 0.8367 0.3901 0.079 Uiso 1 1 calc R . . C14 C 0.5151(6) 0.7977(3) 0.4209(5) 0.064(2) Uani 1 1 d . . . H14 H 0.5503 0.8288 0.4487 0.077 Uiso 1 1 calc R . . C15 C 0.5583(6) 0.7482(3) 0.4150(4) 0.0560(18) Uani 1 1 d . . . H15 H 0.6232 0.7452 0.4380 0.067 Uiso 1 1 calc R . . C16 C 0.5062(5) 0.7021(3) 0.3750(4) 0.0475(16) Uani 1 1 d . . . C17 C 0.5528(5) 0.6493(3) 0.3667(4) 0.0470(16) Uani 1 1 d . . . C18 C 0.5006(5) 0.6032(2) 0.3268(4) 0.0430(15) Uani 1 1 d . . . C19 C 0.1956(5) 0.6068(3) 0.0554(4) 0.0553(18) Uani 1 1 d . . . H19 H 0.1885 0.5682 0.0654 0.066 Uiso 1 1 calc R . . C20 C 0.2126(5) 0.6217(3) -0.0171(4) 0.0538(18) Uani 1 1 d . . . C21 C 0.2216(6) 0.6768(3) -0.0314(5) 0.068(2) Uani 1 1 d . . . H21 H 0.2310 0.6885 -0.0813 0.081 Uiso 1 1 calc R . . C22 C 0.2170(6) 0.7160(3) 0.0269(5) 0.067(2) Uani 1 1 d . . . H22 H 0.2246 0.7547 0.0182 0.080 Uiso 1 1 calc R . . C23 C 0.2015(5) 0.6983(3) 0.0967(5) 0.059(2) Uani 1 1 d . . . H23 H 0.1993 0.7252 0.1370 0.071 Uiso 1 1 calc R . . C24 C 0.2536(6) 0.3258(3) -0.2822(5) 0.065(2) Uani 1 1 d . . . H24 H 0.2589 0.2993 -0.3220 0.078 Uiso 1 1 calc R . . C25 C 0.2400(7) 0.3069(3) -0.2114(6) 0.084(3) Uani 1 1 d . . . H25 H 0.2349 0.2680 -0.2029 0.101 Uiso 1 1 calc R . . C26 C 0.2340(7) 0.3441(3) -0.1535(5) 0.080(3) Uani 1 1 d . . . H26 H 0.2246 0.3313 -0.1041 0.096 Uiso 1 1 calc R . . C27 C 0.2415(6) 0.4008(3) -0.1668(5) 0.0593(19) Uani 1 1 d . . . C28 C 0.2557(5) 0.4172(3) -0.2388(5) 0.0543(18) Uani 1 1 d . . . H28 H 0.2631 0.4560 -0.2474 0.065 Uiso 1 1 calc R . . C29 C 0.2226(5) 0.5793(3) -0.0750(5) 0.060(2) Uani 1 1 d . . . H29 H 0.2287 0.5904 -0.1264 0.072 Uiso 1 1 calc R . . C30 C 0.2345(6) 0.4424(3) -0.1057(5) 0.064(2) Uani 1 1 d . . . H30 H 0.2308 0.4303 -0.0538 0.077 Uiso 1 1 calc R . . C31 C 0.0734(8) 0.7304(4) 0.2808(8) 0.125(5) Uani 1 1 d . . . H31A H 0.1025 0.7495 0.2449 0.187 Uiso 1 1 calc R . . H31B H 0.1113 0.7355 0.3388 0.187 Uiso 1 1 calc R . . H31C H 0.0123 0.7464 0.2722 0.187 Uiso 1 1 calc R . . C32 C 0.0644(6) 0.6678(3) 0.2599(6) 0.076(3) Uani 1 1 d . . . C33 C 0.1040(6) 0.6272(4) 0.3199(5) 0.078(3) Uani 1 1 d . . . H33 H 0.1461 0.6401 0.3747 0.094 Uiso 1 1 calc R . . C34 C 0.1041(6) 0.5701(4) 0.3008(6) 0.074(2) Uani 1 1 d . . . H34 H 0.1441 0.5437 0.3425 0.089 Uiso 1 1 calc R . . C35 C 0.0605(5) 0.5515(3) 0.2160(5) 0.061(2) Uani 1 1 d . . . C36 C 0.0174(5) 0.5918(3) 0.1577(5) 0.0601(19) Uani 1 1 d . . . H36 H -0.0019 0.5815 0.0977 0.072 Uiso 1 1 calc R . . C37 C 0.0198(6) 0.6491(3) 0.1791(6) 0.070(2) Uani 1 1 d . . . H37 H 0.0022 0.6773 0.1335 0.084 Uiso 1 1 calc R . . C38 C 0.0658(7) 0.4906(3) 0.1955(7) 0.082(3) Uani 1 1 d . . . H38 H 0.1312 0.4786 0.2213 0.099 Uiso 1 1 calc R . . C39 C 0.0071(7) 0.4564(3) 0.2368(7) 0.098(3) Uani 1 1 d . . . H39A H -0.0569 0.4691 0.2157 0.147 Uiso 1 1 calc R . . H39B H 0.0308 0.4618 0.2969 0.147 Uiso 1 1 calc R . . H39C H 0.0102 0.4167 0.2240 0.147 Uiso 1 1 calc R . . C40 C 0.0397(8) 0.4783(4) 0.1070(7) 0.109(4) Uani 1 1 d . . . H40A H -0.0261 0.4856 0.0810 0.163 Uiso 1 1 calc R . . H40B H 0.0524 0.4388 0.0993 0.163 Uiso 1 1 calc R . . H40C H 0.0751 0.5020 0.0816 0.163 Uiso 1 1 calc R . . C41 C 0.9301(6) 0.5384(4) 0.3930(6) 0.086(3) Uani 1 1 d . . . H41A H 0.9318 0.5681 0.3540 0.129 Uiso 1 1 calc R . . H41B H 0.8994 0.5054 0.3624 0.129 Uiso 1 1 calc R . . H41C H 0.9931 0.5286 0.4265 0.129 Uiso 1 1 calc R . . C42 C 0.8783(5) 0.5586(3) 0.4485(5) 0.0597(19) Uani 1 1 d . . . C43 C 0.8808(6) 0.6152(3) 0.4729(5) 0.067(2) Uani 1 1 d . . . H43 H 0.9089 0.6433 0.4448 0.080 Uiso 1 1 calc R . . C44 C 0.8288(6) 0.6343(3) 0.5211(5) 0.072(2) Uani 1 1 d . . . H44 H 0.8216 0.6755 0.5271 0.087 Uiso 1 1 calc R . . C45 C 0.7734(6) 0.5977(4) 0.5477(4) 0.074(2) Uani 1 1 d . . . C46 C 0.7692(6) 0.5416(3) 0.5253(5) 0.068(2) Uani 1 1 d . . . H46 H 0.7208 0.5169 0.5345 0.082 Uiso 1 1 calc R . . C47 C 0.8225(5) 0.5218(3) 0.4751(5) 0.0613(19) Uani 1 1 d . . . H47 H 0.8096 0.4837 0.4496 0.074 Uiso 1 1 calc R . . C48 C 0.7118(8) 0.6247(5) 0.5951(6) 0.102(3) Uani 1 1 d . . . H48 H 0.6867 0.6608 0.5672 0.123 Uiso 1 1 calc R . . C49 C 0.6320(9) 0.5869(6) 0.5918(7) 0.145(5) Uani 1 1 d . . . H49A H 0.6552 0.5521 0.6214 0.218 Uiso 1 1 calc R . . H49B H 0.5973 0.5784 0.5340 0.218 Uiso 1 1 calc R . . H49C H 0.5916 0.6057 0.6178 0.218 Uiso 1 1 calc R . . C50 C 0.7706(9) 0.6376(4) 0.6823(7) 0.124(4) Uani 1 1 d . . . H50A H 0.7341 0.6579 0.7107 0.186 Uiso 1 1 calc R . . H50B H 0.8231 0.6606 0.6814 0.186 Uiso 1 1 calc R . . H50C H 0.7930 0.6025 0.7118 0.186 Uiso 1 1 calc R . . S1T S 0.82892(17) 0.69019(8) 0.94715(15) 0.0702(6) Uani 1 1 d . . . S2T S 0.78352(17) 0.13343(9) 0.81896(15) 0.0745(6) Uani 1 1 d . . . F1T F 1.0042(5) 0.6867(4) 0.9794(5) 0.163(3) Uani 1 1 d . . . F2T F 0.9389(4) 0.7569(2) 0.9062(4) 0.113(2) Uani 1 1 d . . . F3T F 0.9320(5) 0.6749(2) 0.8546(4) 0.123(2) Uani 1 1 d . . . F4T F 0.9004(5) 0.1213(3) 0.9664(4) 0.143(3) Uani 1 1 d . . . F5T F 0.9253(4) 0.1923(2) 0.9037(4) 0.115(2) Uani 1 1 d . . . F6T F 0.9587(4) 0.1132(3) 0.8691(4) 0.129(2) Uani 1 1 d . . . O1T O 0.7562(5) 0.7051(3) 0.8728(5) 0.104(2) Uani 1 1 d . . . O2T O 0.8355(5) 0.6316(2) 0.9670(4) 0.103(2) Uani 1 1 d . . . O3T O 0.8404(6) 0.7259(3) 1.0154(5) 0.121(3) Uani 1 1 d . . . O4T O 0.7940(5) 0.1556(2) 0.7447(4) 0.0893(19) Uani 1 1 d . . . O5T O 0.7687(5) 0.0741(2) 0.8168(5) 0.113(2) Uani 1 1 d . . . O6T O 0.7284(5) 0.1666(3) 0.8547(5) 0.116(2) Uani 1 1 d . . . C1T C 0.9299(7) 0.7027(4) 0.9210(7) 0.082(3) Uani 1 1 d . . . C2T C 0.8954(7) 0.1404(3) 0.8936(6) 0.077(2) Uani 1 1 d . . . O1E O 0.4949(9) 0.1593(6) 0.3924(9) 0.200(6) Uani 1 1 d . . . C1E C 0.5262(11) 0.1070(9) 0.4019(9) 0.159(7) Uani 1 1 d . . . H1E1 H 0.5935 0.1103 0.4284 0.191 Uiso 1 1 calc R . . H1E2 H 0.5169 0.0931 0.3451 0.191 Uiso 1 1 calc R . . C2E C 0.4994(14) 0.0618(8) 0.4435(14) 0.212(10) Uani 1 1 d . . . H2E1 H 0.4338 0.0650 0.4369 0.318 Uiso 1 1 calc R . . H2E2 H 0.5353 0.0629 0.5025 0.318 Uiso 1 1 calc R . . H2E3 H 0.5107 0.0262 0.4198 0.318 Uiso 1 1 calc R . . C3E C 0.5221(11) 0.2067(10) 0.3632(9) 0.162(7) Uani 1 1 d . . . H3E1 H 0.5270 0.1959 0.3088 0.195 Uiso 1 1 calc R . . H3E2 H 0.5861 0.2128 0.3997 0.195 Uiso 1 1 calc R . . C4E C 0.4830(19) 0.2604(8) 0.3505(18) 0.306(18) Uani 1 1 d . . . H4E1 H 0.4181 0.2577 0.3165 0.460 Uiso 1 1 calc R . . H4E2 H 0.5159 0.2838 0.3221 0.460 Uiso 1 1 calc R . . H4E3 H 0.4876 0.2773 0.4040 0.460 Uiso 1 1 calc R . . O11M O 0.7175(10) 0.1021(5) 1.0105(8) 0.135(6) Uani 0.71(2) 1 d PU A 1 O12M O 0.616(3) 0.1344(15) 0.974(2) 0.145(15) Uani 0.29(2) 1 d PU A 2 C1M C 0.6281(14) 0.0864(7) 1.0029(11) 0.160(6) Uani 1 1 d U . . 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 0.0462(4) 0.0625(4) 0.0480(4) -0.0014(3) 0.0189(3) 0.0006(3) Ru2 0.0450(4) 0.0551(3) 0.0483(4) -0.0056(3) 0.0141(3) 0.0019(3) O1 0.047(3) 0.060(3) 0.053(3) -0.003(2) 0.014(3) -0.006(2) O2 0.046(3) 0.057(3) 0.058(3) -0.007(2) 0.015(3) 0.004(2) O3 0.055(4) 0.052(3) 0.055(3) -0.013(2) 0.016(3) 0.001(2) O4 0.051(3) 0.052(2) 0.055(3) -0.001(2) 0.019(3) 0.006(2) N1 0.051(4) 0.057(3) 0.041(3) -0.004(3) 0.018(3) -0.001(3) N2 0.054(4) 0.055(3) 0.059(4) -0.007(3) 0.027(3) -0.003(3) N3 0.095(6) 0.067(4) 0.058(4) -0.006(3) 0.041(4) 0.002(4) N4 0.107(6) 0.059(4) 0.065(4) 0.003(3) 0.046(4) 0.002(4) C1 0.056(5) 0.053(4) 0.046(4) 0.002(3) 0.025(4) -0.002(4) C2 0.053(5) 0.045(3) 0.045(4) -0.007(3) 0.017(4) -0.001(3) C3 0.050(5) 0.059(4) 0.065(5) -0.006(4) 0.018(4) -0.002(4) C4 0.058(6) 0.061(4) 0.083(6) -0.019(4) 0.022(5) 0.003(4) C5 0.065(6) 0.064(5) 0.075(6) -0.016(4) 0.016(5) -0.006(4) C6 0.049(5) 0.056(4) 0.065(5) -0.006(4) 0.016(4) -0.001(4) C7 0.054(5) 0.051(4) 0.044(4) 0.000(3) 0.021(4) 0.000(3) C8 0.046(5) 0.053(4) 0.039(4) 0.005(3) 0.016(4) -0.004(3) C9 0.044(4) 0.057(4) 0.039(4) 0.002(3) 0.016(3) 0.002(3) C10 0.051(5) 0.057(4) 0.041(4) 0.007(3) 0.023(4) 0.005(3) C11 0.047(5) 0.051(4) 0.049(4) 0.001(3) 0.020(4) -0.003(3) C12 0.055(5) 0.055(4) 0.061(5) -0.004(4) 0.020(4) 0.009(4) C13 0.074(6) 0.054(4) 0.071(6) -0.011(4) 0.026(5) 0.008(4) C14 0.064(6) 0.051(4) 0.079(6) -0.012(4) 0.025(5) 0.006(4) C15 0.057(5) 0.059(4) 0.049(4) -0.006(3) 0.013(4) -0.007(4) C16 0.052(5) 0.052(4) 0.040(4) 0.002(3) 0.017(4) 0.005(3) C17 0.047(5) 0.052(4) 0.047(4) 0.003(3) 0.022(4) 0.009(3) C18 0.043(4) 0.045(3) 0.041(4) -0.003(3) 0.013(3) 0.004(3) C19 0.048(5) 0.065(4) 0.054(4) 0.003(4) 0.016(4) 0.003(4) C20 0.056(5) 0.064(4) 0.047(4) 0.000(3) 0.025(4) 0.000(4) C21 0.080(6) 0.068(5) 0.065(5) 0.013(4) 0.037(5) 0.005(4) C22 0.085(7) 0.063(4) 0.058(5) 0.005(4) 0.031(5) -0.001(4) C23 0.061(5) 0.053(4) 0.070(5) 0.001(4) 0.030(5) 0.012(4) C24 0.067(6) 0.054(4) 0.073(6) -0.007(4) 0.020(5) -0.007(4) C25 0.125(9) 0.056(4) 0.080(6) 0.012(4) 0.045(6) -0.012(5) C26 0.124(9) 0.062(5) 0.069(6) 0.000(4) 0.051(6) -0.004(5) C27 0.064(5) 0.061(4) 0.055(5) -0.003(4) 0.024(4) -0.003(4) C28 0.053(5) 0.048(4) 0.064(5) -0.003(3) 0.023(4) -0.004(3) C29 0.063(5) 0.070(5) 0.056(5) 0.008(4) 0.030(4) 0.005(4) C30 0.072(6) 0.078(5) 0.050(5) -0.003(4) 0.032(5) -0.003(4) C31 0.130(10) 0.088(6) 0.200(13) -0.057(7) 0.115(11) -0.027(6) C32 0.070(6) 0.081(5) 0.097(7) -0.020(5) 0.057(6) -0.004(5) C33 0.070(6) 0.123(7) 0.048(5) -0.016(5) 0.028(5) -0.026(6) C34 0.053(5) 0.102(6) 0.076(6) 0.032(5) 0.033(5) 0.001(5) C35 0.053(5) 0.067(5) 0.069(5) 0.000(4) 0.029(5) 0.004(4) C36 0.048(5) 0.077(5) 0.055(5) -0.001(4) 0.017(4) 0.003(4) C37 0.060(6) 0.077(5) 0.084(7) 0.007(5) 0.039(5) 0.009(4) C38 0.070(7) 0.063(5) 0.125(9) 0.008(5) 0.046(6) -0.005(4) C39 0.091(8) 0.075(5) 0.146(10) 0.006(6) 0.063(8) -0.012(5) C40 0.138(10) 0.083(6) 0.137(10) -0.046(6) 0.089(9) -0.040(6) C41 0.058(6) 0.113(7) 0.094(7) -0.004(6) 0.035(6) 0.019(5) C42 0.050(5) 0.070(5) 0.060(5) 0.002(4) 0.019(4) 0.007(4) C43 0.050(5) 0.065(5) 0.073(6) 0.000(4) 0.003(4) 0.005(4) C44 0.067(6) 0.069(5) 0.072(6) -0.011(4) 0.009(5) 0.013(4) C45 0.064(6) 0.117(7) 0.033(4) 0.001(4) 0.004(4) 0.016(5) C46 0.061(6) 0.079(5) 0.059(5) 0.012(4) 0.011(5) -0.002(4) C47 0.058(5) 0.064(4) 0.050(5) -0.001(4) 0.001(4) 0.006(4) C48 0.090(8) 0.154(9) 0.057(6) -0.013(6) 0.015(6) 0.023(7) C49 0.112(11) 0.249(15) 0.101(9) 0.004(9) 0.070(9) 0.030(11) C50 0.173(14) 0.117(8) 0.082(8) -0.016(6) 0.040(9) 0.028(8) S1T 0.0790(17) 0.0652(12) 0.0729(15) 0.0105(11) 0.0336(14) 0.0000(11) S2T 0.0711(16) 0.0707(12) 0.0744(15) -0.0023(11) 0.0133(13) -0.0022(11) F1T 0.063(5) 0.256(9) 0.147(7) 0.040(6) 0.001(5) 0.026(5) F2T 0.122(5) 0.081(3) 0.164(6) -0.004(3) 0.086(5) -0.024(3) F3T 0.173(7) 0.104(4) 0.130(5) -0.024(4) 0.102(5) -0.012(4) F4T 0.137(7) 0.189(6) 0.081(5) 0.025(4) 0.003(4) -0.032(5) F5T 0.101(5) 0.077(3) 0.146(5) -0.022(3) 0.011(4) -0.014(3) F6T 0.077(4) 0.146(5) 0.142(6) -0.052(4) 0.004(4) 0.029(4) O1T 0.066(5) 0.101(4) 0.123(6) 0.037(4) 0.002(4) 0.003(4) O2T 0.136(7) 0.069(3) 0.124(6) 0.022(3) 0.069(5) 0.000(4) O3T 0.185(9) 0.093(4) 0.119(6) -0.025(4) 0.097(6) -0.030(5) O4T 0.102(5) 0.104(4) 0.062(4) 0.008(3) 0.027(4) 0.003(4) O5T 0.111(6) 0.067(3) 0.135(6) 0.006(4) 0.003(5) -0.025(4) O6T 0.078(5) 0.156(6) 0.121(6) -0.050(5) 0.042(5) 0.009(4) C1T 0.081(8) 0.078(6) 0.090(7) 0.007(5) 0.032(6) -0.003(5) C2T 0.075(7) 0.066(5) 0.074(7) -0.002(5) 0.002(5) 0.006(5) O1E 0.215(14) 0.184(10) 0.273(15) -0.064(10) 0.177(13) -0.033(9) C1E 0.131(14) 0.223(17) 0.113(11) -0.048(12) 0.026(10) 0.081(14) C2E 0.19(2) 0.200(17) 0.27(3) -0.038(17) 0.111(19) -0.043(15) C3E 0.119(13) 0.28(2) 0.101(10) 0.008(12) 0.055(10) -0.006(15) C4E 0.34(4) 0.161(16) 0.55(5) -0.02(2) 0.33(4) 0.016(18) O11M 0.111(9) 0.160(8) 0.129(8) -0.043(6) 0.031(6) 0.003(6) O12M 0.152(18) 0.154(18) 0.139(17) -0.012(9) 0.062(11) 0.005(9) C1M 0.162(10) 0.187(10) 0.151(9) -0.034(7) 0.079(8) 0.029(8) _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 O2 2.026(5) . ? Ru1 O1 2.050(5) . ? Ru1 N1 2.125(5) . ? Ru1 C34 2.173(7) . ? Ru1 C33 2.181(7) . ? Ru1 C35 2.184(7) . ? Ru1 C37 2.201(8) . ? Ru1 C36 2.203(8) . ? Ru1 C32 2.205(7) . ? Ru2 O3 2.021(5) . ? Ru2 O4 2.030(5) . ? Ru2 N2 2.106(6) 3_665 ? Ru2 C46 2.165(8) . ? Ru2 C44 2.169(8) . ? Ru2 C47 2.172(7) . ? Ru2 C45 2.175(7) . ? Ru2 C43 2.182(8) . ? Ru2 C42 2.201(7) . ? O1 C8 1.292(8) . ? O2 C10 1.283(8) . ? O3 C17 1.282(8) . ? O4 C1 1.284(8) . ? N1 C19 1.320(8) . ? N1 C23 1.359(8) . ? N2 C28 1.341(8) . ? N2 C24 1.353(8) . ? N2 Ru2 2.106(5) 3_665 ? N3 C29 1.276(8) . ? N3 N4 1.411(8) . ? N4 C30 1.266(9) . ? C1 C18 1.428(9) . ? C1 C2 1.464(9) . ? C2 C7 1.395(10) . ? C2 C3 1.404(9) . ? C3 C4 1.361(10) . ? C4 C5 1.372(11) . ? C5 C6 1.386(9) . ? C6 C7 1.395(9) . ? C7 C8 1.468(9) . ? C8 C9 1.408(9) . ? C9 C10 1.435(9) . ? C9 C18 1.479(10) . ? C10 C11 1.453(9) . ? C11 C16 1.394(10) . ? C11 C12 1.403(9) . ? C12 C13 1.370(10) . ? C13 C14 1.383(11) . ? C14 C15 1.375(9) . ? C15 C16 1.402(9) . ? C16 C17 1.479(8) . ? C17 C18 1.404(9) . ? C19 C20 1.391(9) . ? C20 C21 1.354(9) . ? C20 C29 1.457(9) . ? C21 C22 1.386(10) . ? C22 C23 1.355(9) . ? C24 C25 1.368(10) . ? C25 C26 1.353(10) . ? C26 C27 1.385(9) . ? C27 C28 1.374(9) . ? C27 C30 1.469(9) . ? C31 C32 1.536(11) . ? C32 C33 1.398(12) . ? C32 C37 1.402(12) . ? C33 C34 1.404(12) . ? C34 C35 1.455(12) . ? C35 C36 1.391(10) . ? C35 C38 1.504(10) . ? C36 C37 1.413(10) . ? C38 C40 1.463(13) . ? C38 C39 1.545(10) . ? C41 C42 1.499(9) . ? C42 C47 1.401(10) . ? C42 C43 1.413(10) . ? C43 C44 1.396(10) . ? C44 C45 1.394(11) . ? C45 C46 1.392(10) . ? C45 C48 1.568(12) . ? C46 C47 1.441(10) . ? C48 C50 1.503(14) . ? C48 C49 1.510(15) . ? S1T O3T 1.409(6) . ? S1T O2T 1.436(6) . ? S1T O1T 1.439(7) . ? S1T C1T 1.772(9) . ? S2T O4T 1.430(6) . ? S2T O6T 1.431(6) . ? S2T O5T 1.435(6) . ? S2T C2T 1.787(10) . ? F1T C1T 1.309(11) . ? F2T C1T 1.335(9) . ? F3T C1T 1.323(10) . ? F4T C2T 1.304(10) . ? F5T C2T 1.313(9) . ? F6T C2T 1.344(10) . ? O1E C1E 1.331(16) . ? O1E C3E 1.356(17) . ? C1E C2E 1.424(19) . ? C3E C4E 1.40(2) . ? O11M C1M 1.389(18) . ? O12M C1M 1.24(3) . ? 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 O2 Ru1 O1 85.90(18) . . ? O2 Ru1 N1 82.4(2) . . ? O1 Ru1 N1 82.87(19) . . ? O2 Ru1 C34 116.4(3) . . ? O1 Ru1 C34 94.7(3) . . ? N1 Ru1 C34 160.9(3) . . ? O2 Ru1 C33 91.9(3) . . ? O1 Ru1 C33 123.0(3) . . ? N1 Ru1 C33 153.2(3) . . ? C34 Ru1 C33 37.6(3) . . ? O2 Ru1 C35 155.0(3) . . ? O1 Ru1 C35 91.2(2) . . ? N1 Ru1 C35 122.0(3) . . ? C34 Ru1 C35 39.0(3) . . ? C33 Ru1 C35 68.9(3) . . ? O2 Ru1 C37 120.2(3) . . ? O1 Ru1 C37 153.2(3) . . ? N1 Ru1 C37 94.2(3) . . ? C34 Ru1 C37 79.5(3) . . ? C33 Ru1 C37 66.2(3) . . ? C35 Ru1 C37 67.7(3) . . ? O2 Ru1 C36 157.6(2) . . ? O1 Ru1 C36 116.2(2) . . ? N1 Ru1 C36 96.5(3) . . ? C34 Ru1 C36 67.5(3) . . ? C33 Ru1 C36 79.0(3) . . ? C35 Ru1 C36 37.0(3) . . ? C37 Ru1 C36 37.4(3) . . ? O2 Ru1 C32 92.6(3) . . ? O1 Ru1 C32 160.1(3) . . ? N1 Ru1 C32 116.6(3) . . ? C34 Ru1 C32 68.3(3) . . ? C33 Ru1 C32 37.2(3) . . ? C35 Ru1 C32 81.8(3) . . ? C37 Ru1 C32 37.1(3) . . ? C36 Ru1 C32 67.9(3) . . ? O3 Ru2 O4 85.50(19) . . ? O3 Ru2 N2 84.2(2) . 3_665 ? O4 Ru2 N2 84.8(2) . 3_665 ? O3 Ru2 C46 117.0(3) . . ? O4 Ru2 C46 94.8(3) . . ? N2 Ru2 C46 158.8(3) 3_665 . ? O3 Ru2 C44 91.4(3) . . ? O4 Ru2 C44 158.2(3) . . ? N2 Ru2 C44 116.4(3) 3_665 . ? C46 Ru2 C44 67.5(3) . . ? O3 Ru2 C47 155.7(2) . . ? O4 Ru2 C47 94.0(2) . . ? N2 Ru2 C47 120.0(2) 3_665 . ? C46 Ru2 C47 38.8(3) . . ? C44 Ru2 C47 80.1(3) . . ? O3 Ru2 C45 90.8(3) . . ? O4 Ru2 C45 120.9(3) . . ? N2 Ru2 C45 153.4(3) 3_665 . ? C46 Ru2 C45 37.4(3) . . ? C44 Ru2 C45 37.4(3) . . ? C47 Ru2 C45 68.6(3) . . ? O3 Ru2 C43 117.9(2) . . ? O4 Ru2 C43 155.9(2) . . ? N2 Ru2 C43 91.7(3) 3_665 . ? C46 Ru2 C43 80.1(3) . . ? C44 Ru2 C43 37.4(3) . . ? C47 Ru2 C43 67.2(3) . . ? C45 Ru2 C43 67.7(3) . . ? O3 Ru2 C42 155.4(2) . . ? O4 Ru2 C42 118.6(2) . . ? N2 Ru2 C42 92.6(2) 3_665 . ? C46 Ru2 C42 68.9(3) . . ? C44 Ru2 C42 68.2(3) . . ? C47 Ru2 C42 37.4(3) . . ? C45 Ru2 C42 81.1(3) . . ? C43 Ru2 C42 37.6(3) . . ? C8 O1 Ru1 129.9(4) . . ? C10 O2 Ru1 130.8(4) . . ? C17 O3 Ru2 130.6(4) . . ? C1 O4 Ru2 130.4(4) . . ? C19 N1 C23 117.4(6) . . ? C19 N1 Ru1 120.7(4) . . ? C23 N1 Ru1 121.9(4) . . ? C28 N2 C24 117.6(6) . . ? C28 N2 Ru2 121.6(4) . 3_665 ? C24 N2 Ru2 120.6(5) . 3_665 ? C29 N3 N4 110.7(6) . . ? C30 N4 N3 112.3(6) . . ? O4 C1 C18 126.2(6) . . ? O4 C1 C2 114.4(6) . . ? C18 C1 C2 119.5(7) . . ? C7 C2 C3 118.9(6) . . ? C7 C2 C1 121.1(6) . . ? C3 C2 C1 120.1(7) . . ? C4 C3 C2 121.1(7) . . ? C3 C4 C5 119.9(7) . . ? C4 C5 C6 120.8(8) . . ? C5 C6 C7 119.8(8) . . ? C2 C7 C6 119.5(6) . . ? C2 C7 C8 119.7(6) . . ? C6 C7 C8 120.8(7) . . ? O1 C8 C9 126.2(6) . . ? O1 C8 C7 113.4(6) . . ? C9 C8 C7 120.5(7) . . ? C8 C9 C10 121.4(7) . . ? C8 C9 C18 119.7(6) . . ? C10 C9 C18 118.9(6) . . ? O2 C10 C9 125.7(7) . . ? O2 C10 C11 114.5(6) . . ? C9 C10 C11 119.8(7) . . ? C16 C11 C12 118.5(7) . . ? C16 C11 C10 121.1(6) . . ? C12 C11 C10 120.3(7) . . ? C13 C12 C11 120.7(8) . . ? C12 C13 C14 120.6(7) . . ? C15 C14 C13 120.1(7) . . ? C14 C15 C16 119.9(8) . . ? C11 C16 C15 120.2(6) . . ? C11 C16 C17 119.9(6) . . ? C15 C16 C17 119.9(7) . . ? O3 C17 C18 126.9(6) . . ? O3 C17 C16 113.3(6) . . ? C18 C17 C16 119.8(7) . . ? C17 C18 C1 120.1(6) . . ? C17 C18 C9 120.4(6) . . ? C1 C18 C9 119.5(6) . . ? N1 C19 C20 123.5(6) . . ? C21 C20 C19 118.0(6) . . ? C21 C20 C29 121.0(6) . . ? C19 C20 C29 121.0(6) . . ? C20 C21 C22 119.7(6) . . ? C23 C22 C21 119.0(7) . . ? C22 C23 N1 122.4(7) . . ? N2 C24 C25 122.1(7) . . ? C26 C25 C24 119.7(7) . . ? C25 C26 C27 119.6(7) . . ? C28 C27 C26 118.1(6) . . ? C28 C27 C30 120.8(6) . . ? C26 C27 C30 121.1(7) . . ? N2 C28 C27 122.9(6) . . ? N3 C29 C20 120.4(6) . . ? N4 C30 C27 120.4(6) . . ? C33 C32 C37 117.3(8) . . ? C33 C32 C31 121.4(10) . . ? C37 C32 C31 121.2(10) . . ? C33 C32 Ru1 70.5(5) . . ? C37 C32 Ru1 71.3(4) . . ? C31 C32 Ru1 126.5(6) . . ? C32 C33 C34 122.5(8) . . ? C32 C33 Ru1 72.3(4) . . ? C34 C33 Ru1 70.9(4) . . ? C33 C34 C35 119.6(8) . . ? C33 C34 Ru1 71.5(4) . . ? C35 C34 Ru1 70.9(4) . . ? C36 C35 C34 117.5(7) . . ? C36 C35 C38 123.6(8) . . ? C34 C35 C38 119.0(8) . . ? C36 C35 Ru1 72.3(4) . . ? C34 C35 Ru1 70.1(4) . . ? C38 C35 Ru1 127.1(5) . . ? C35 C36 C37 121.3(8) . . ? C35 C36 Ru1 70.8(5) . . ? C37 C36 Ru1 71.2(5) . . ? C32 C37 C36 121.8(8) . . ? C32 C37 Ru1 71.6(5) . . ? C36 C37 Ru1 71.4(4) . . ? C40 C38 C35 114.7(8) . . ? C40 C38 C39 110.9(8) . . ? C35 C38 C39 108.7(7) . . ? C47 C42 C43 117.8(6) . . ? C47 C42 C41 120.5(7) . . ? C43 C42 C41 121.6(7) . . ? C47 C42 Ru2 70.2(4) . . ? C43 C42 Ru2 70.5(4) . . ? C41 C42 Ru2 128.5(6) . . ? C44 C43 C42 121.3(7) . . ? C44 C43 Ru2 70.8(5) . . ? C42 C43 Ru2 71.9(4) . . ? C45 C44 C43 120.9(7) . . ? C45 C44 Ru2 71.5(5) . . ? C43 C44 Ru2 71.8(5) . . ? C46 C45 C44 119.6(7) . . ? C46 C45 C48 123.9(9) . . ? C44 C45 C48 116.3(8) . . ? C46 C45 Ru2 70.9(4) . . ? C44 C45 Ru2 71.0(5) . . ? C48 C45 Ru2 125.2(6) . . ? C45 C46 C47 119.7(7) . . ? C45 C46 Ru2 71.7(4) . . ? C47 C46 Ru2 70.8(4) . . ? C42 C47 C46 120.7(7) . . ? C42 C47 Ru2 72.4(4) . . ? C46 C47 Ru2 70.3(4) . . ? C50 C48 C49 112.4(10) . . ? C50 C48 C45 109.0(9) . . ? C49 C48 C45 110.6(9) . . ? O3T S1T O2T 114.5(4) . . ? O3T S1T O1T 115.7(5) . . ? O2T S1T O1T 115.2(4) . . ? O3T S1T C1T 102.7(5) . . ? O2T S1T C1T 102.9(4) . . ? O1T S1T C1T 103.2(5) . . ? O4T S2T O6T 115.1(4) . . ? O4T S2T O5T 113.9(4) . . ? O6T S2T O5T 116.6(5) . . ? O4T S2T C2T 103.9(5) . . ? O6T S2T C2T 102.1(4) . . ? O5T S2T C2T 102.7(4) . . ? F1T C1T F3T 104.4(8) . . ? F1T C1T F2T 108.1(9) . . ? F3T C1T F2T 107.1(7) . . ? F1T C1T S1T 112.2(7) . . ? F3T C1T S1T 113.3(7) . . ? F2T C1T S1T 111.3(7) . . ? F4T C2T F5T 107.1(8) . . ? F4T C2T F6T 107.5(8) . . ? F5T C2T F6T 104.0(8) . . ? F4T C2T S2T 113.2(7) . . ? F5T C2T S2T 113.4(6) . . ? F6T C2T S2T 111.0(6) . . ? C1E O1E C3E 133.5(14) . . ? O1E C1E C2E 128.6(15) . . ? O1E C3E C4E 130.7(16) . . ? O12M C1M O11M 78(2) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.424 _refine_diff_density_min -1.000 _refine_diff_density_rms 0.114