# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Zhong-Ning Chen' _publ_contact_author_address ; State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter, CAS Yangqiao Xilu 155 Fuzhou Fujian 350002 CHINA ; _publ_contact_author_email CZN@MS.FJIRSM.AC.CN _publ_section_title ; Dimers of Delocalized Ru3O Clusters Linked by Ortho-metallated 2,2'-Bipyrimidine in ?mu4-eta1(C),eta1(C),eta2(N,N),eta2(N,N) Mode ; _publ_section_references ; Sheldrick G.M.(1996), SADABS, Absorption Correction Program, University of Goeltingen, German Siemens(1994), SAINT Software Reference Manual, Siemens Energy & Automation Inc., Madison, Wisconsin, USA Siemens(1996), SMART Software Reference Manual, Siemens Energy & Automation Inc., Madison, Wisconsin, USA Siemens(1994), SHELXTL^TM^ Version 5 Reference Manual, Siemens Energy & Automation Inc., Madison, Wisconsin, USA Sheldrick G.M.(1997), The SHELX-97 Manual ; loop_ _publ_author_name 'Zhong-Ning Chen' 'Jing-Lin Chen' 'Hen-Yun Ye' 'Li-Yi Zhang' # Attachment 'B601611A.CIF' data_y _database_code_depnum_ccdc_archive 'CCDC 281053' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H66 F6 N8 O24 P Ru6' _chemical_formula_weight 1938.52 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' P P 0.1023 0.0942 '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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 29.72370(10) _cell_length_b 15.6233(2) _cell_length_c 16.69290(10) _cell_angle_alpha 90.00 _cell_angle_beta 98.41(1) _cell_angle_gamma 90.00 _cell_volume 7668.49(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6420 _cell_measurement_theta_min 1.48 _cell_measurement_theta_max 22.50 _exptl_crystal_description prism _exptl_crystal_colour 'deep green' _exptl_crystal_size_max .32 _exptl_crystal_size_mid .28 _exptl_crystal_size_min .10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.679 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3836 _exptl_absorpt_coefficient_mu 1.259 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min .7283 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Siemens SMART CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 10426 _diffrn_reflns_av_R_equivalents 0.0459 _diffrn_reflns_av_sigmaI/netI 0.0491 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 22.50 _reflns_number_total 5005 _reflns_number_gt 4330 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SMART & SAINT' _computing_data_reduction 'Siemens XPREP' _computing_structure_solution 'Siemens SHELXTL' _computing_structure_refinement 'Siemens SHELXTL' _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^)+(0.0398P)^2^+169.9554P] 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 5005 _refine_ls_number_parameters 465 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0853 _refine_ls_R_factor_gt 0.0692 _refine_ls_wR_factor_ref 0.1622 _refine_ls_wR_factor_gt 0.1538 _refine_ls_goodness_of_fit_ref 1.292 _refine_ls_restrained_S_all 1.292 _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 0.02590(3) 0.77755(6) -0.08737(5) 0.0305(3) Uani 1 1 d . . . Ru2 Ru 0.09695(3) 0.66584(6) 0.04543(6) 0.0374(3) Uani 1 1 d . . . Ru3 Ru 0.13500(3) 0.81106(6) -0.07845(6) 0.0330(3) Uani 1 1 d . . . P P -0.1679(5) 0.7216(12) 0.0510(11) 0.153(7) Uani 0.50 1 d PD . . F1 F -0.1911(14) 0.672(3) 0.118(3) 0.39(5) Uani 0.50 1 d PD . . F2 F -0.2076(11) 0.791(2) 0.045(3) 0.25(2) Uiso 0.50 1 d PD . . F3 F -0.1502(12) 0.772(2) -0.0219(19) 0.29(3) Uani 0.50 1 d PD . . F4 F -0.1315(10) 0.6466(17) 0.051(2) 0.215(17) Uani 0.50 1 d PD . . F5 F -0.1400(10) 0.772(3) 0.125(2) 0.33(4) Uani 0.50 1 d PD . . F6 F -0.1927(14) 0.664(3) -0.021(2) 0.245(19) Uiso 0.50 1 d PD . . O1 O 0.0864(2) 0.7523(4) -0.0357(4) 0.0326(18) Uani 1 1 d . . . O01 O 0.5000 0.4274(9) 0.2500 0.085(5) Uani 1 2 d S . . O2 O 0.0137(3) 0.6523(5) -0.1215(5) 0.042(2) Uani 1 1 d . . . O02 O -0.1957(14) 0.916(3) -0.101(2) 0.22(2) Uani 0.50 1 d P . . O4 O -0.0087(3) 0.7591(5) 0.0102(5) 0.045(2) Uani 1 1 d . . . O5 O 0.0316(3) 0.9045(5) -0.0579(5) 0.041(2) Uani 1 1 d . . . O6 O 0.1515(3) 0.6142(5) 0.0017(6) 0.054(2) Uani 1 1 d . . . O7 O 0.1379(3) 0.7410(6) 0.1239(5) 0.050(2) Uani 1 1 d . . . O8 O 0.0565(3) 0.5781(5) -0.0224(5) 0.045(2) Uani 1 1 d . . . O9 O 0.0440(3) 0.7022(6) 0.1044(5) 0.048(2) Uani 1 1 d . . . O11 O 0.1069(3) 0.9280(5) -0.0559(5) 0.043(2) Uani 1 1 d . . . O12 O 0.1745(3) 0.8220(5) 0.0423(5) 0.050(2) Uani 1 1 d . . . O13 O 0.1703(3) 0.7024(5) -0.0963(5) 0.043(2) Uani 1 1 d . . . N1 N 0.0533(3) 0.7964(5) -0.1868(5) 0.031(2) Uani 1 1 d . . . N2 N 0.0341(3) 0.7967(6) -0.3298(5) 0.032(2) Uani 1 1 d . . . N3 N 0.1886(3) 0.8818(7) -0.1186(6) 0.038(2) Uani 1 1 d . . . N4 N 0.1086(3) 0.5679(7) 0.1330(7) 0.048(3) Uani 1 1 d . . . C1 C 0.0992(4) 0.8054(7) -0.1874(7) 0.036(3) Uani 1 1 d . . . C01 C 0.5361(7) 0.4734(11) 0.2269(12) 0.094(6) Uani 1 1 d . . . H01A H 0.5486 0.5102 0.2714 0.112 Uiso 1 1 calc R . . H01B H 0.5245 0.5099 0.1815 0.112 Uiso 1 1 calc R . . C2 C 0.1108(4) 0.8090(7) -0.2658(7) 0.035(3) Uani 1 1 d . . . H2A H 0.1413 0.8149 -0.2717 0.041 Uiso 1 1 calc R . . C02 C 0.5720(8) 0.4216(14) 0.2042(17) 0.149(11) Uani 1 1 d . . . H02A H 0.5952 0.4578 0.1881 0.223 Uiso 1 1 calc R . . H02B H 0.5600 0.3852 0.1598 0.223 Uiso 1 1 calc R . . H02C H 0.5847 0.3871 0.2494 0.223 Uiso 1 1 calc R . . C3 C 0.0238(3) 0.7941(7) -0.2550(6) 0.028(2) Uani 1 1 d . . . C4 C 0.0791(4) 0.8041(7) -0.3337(7) 0.039(3) Uani 1 1 d . . . H4A H 0.0888 0.8058 -0.3842 0.047 Uiso 1 1 calc R . . C5 C 0.0280(4) 0.5831(8) -0.0874(8) 0.042(3) Uani 1 1 d . . . C6 C 0.0103(5) 0.5015(8) -0.1238(9) 0.057(4) Uani 1 1 d . . . H6A H -0.0155 0.5125 -0.1643 0.086 Uiso 1 1 calc R . . H6B H 0.0012 0.4653 -0.0825 0.086 Uiso 1 1 calc R . . H6C H 0.0336 0.4734 -0.1482 0.086 Uiso 1 1 calc R . . C7 C 0.0051(4) 0.7335(7) 0.0796(7) 0.036(3) Uani 1 1 d . . . C8 C -0.0264(4) 0.7398(9) 0.1421(7) 0.052(3) Uani 1 1 d . . . H8A H -0.0573 0.7398 0.1157 0.078 Uiso 1 1 calc R . . H8B H -0.0204 0.7919 0.1723 0.078 Uiso 1 1 calc R . . H8C H -0.0216 0.6918 0.1782 0.078 Uiso 1 1 calc R . . C9 C 0.1926(5) 0.8388(10) 0.1827(8) 0.067(4) Uani 1 1 d . . . H9A H 0.1947 0.8993 0.1738 0.100 Uiso 1 1 calc R . . H9B H 0.2227 0.8148 0.1927 0.100 Uiso 1 1 calc R . . H9C H 0.1774 0.8287 0.2287 0.100 Uiso 1 1 calc R . . C10 C 0.1664(4) 0.7977(8) 0.1093(8) 0.043(3) Uani 1 1 d . . . C11 C 0.1739(4) 0.6338(8) -0.0544(8) 0.041(3) Uani 1 1 d . . . C12 C 0.2092(5) 0.5705(9) -0.0727(9) 0.062(4) Uani 1 1 d . . . H12A H 0.2044 0.5167 -0.0475 0.093 Uiso 1 1 calc R . . H12B H 0.2389 0.5918 -0.0521 0.093 Uiso 1 1 calc R . . H12C H 0.2067 0.5628 -0.1303 0.093 Uiso 1 1 calc R . . C13 C 0.0672(4) 0.9505(8) -0.0470(7) 0.041(3) Uani 1 1 d . . . C14 C 0.0600(5) 1.0427(9) -0.0259(10) 0.071(5) Uani 1 1 d . . . H14A H 0.0810 1.0781 -0.0495 0.107 Uiso 1 1 calc R . . H14B H 0.0652 1.0494 0.0319 0.107 Uiso 1 1 calc R . . H14C H 0.0295 1.0594 -0.0465 0.107 Uiso 1 1 calc R . . C21 C 0.1876(6) 0.9659(11) -0.1240(12) 0.093(6) Uani 1 1 d . . . H21A H 0.1618 0.9943 -0.1124 0.111 Uiso 1 1 calc R . . C22 C 0.2229(7) 1.0145(11) -0.1459(13) 0.101(7) Uani 1 1 d . . . H22A H 0.2207 1.0739 -0.1486 0.122 Uiso 1 1 calc R . . C23 C 0.2605(5) 0.9747(11) -0.1633(10) 0.075(5) Uani 1 1 d . . . H23A H 0.2846 1.0051 -0.1794 0.090 Uiso 1 1 calc R . . C24 C 0.2616(5) 0.8918(11) -0.1564(15) 0.109(8) Uani 1 1 d . . . H24A H 0.2876 0.8629 -0.1662 0.131 Uiso 1 1 calc R . . C25 C 0.2256(5) 0.8447(10) -0.1350(13) 0.090(6) Uani 1 1 d . . . H25A H 0.2279 0.7854 -0.1322 0.108 Uiso 1 1 calc R . . C31 C 0.1086(5) 0.5836(11) 0.2113(9) 0.064(4) Uani 1 1 d . . . H31A H 0.1051 0.6396 0.2282 0.077 Uiso 1 1 calc R . . C32 C 0.1139(6) 0.5179(13) 0.2687(10) 0.083(6) Uani 1 1 d . . . H32A H 0.1144 0.5300 0.3234 0.100 Uiso 1 1 calc R . . C33 C 0.1182(6) 0.4351(12) 0.2429(13) 0.094(6) Uani 1 1 d . . . H33A H 0.1211 0.3900 0.2796 0.112 Uiso 1 1 calc R . . C34 C 0.1182(6) 0.4206(11) 0.1631(13) 0.093(6) Uani 1 1 d . . . H34A H 0.1220 0.3651 0.1449 0.112 Uiso 1 1 calc R . . C35 C 0.1127(5) 0.4865(9) 0.1089(10) 0.061(4) Uani 1 1 d . . . H35A H 0.1116 0.4748 0.0540 0.073 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 0.0267(5) 0.0313(5) 0.0321(5) 0.0027(4) -0.0006(4) -0.0002(4) Ru2 0.0344(6) 0.0322(6) 0.0431(6) 0.0071(4) -0.0023(4) -0.0007(4) Ru3 0.0268(5) 0.0299(5) 0.0402(6) 0.0024(4) -0.0020(4) -0.0007(4) P 0.090(10) 0.162(16) 0.20(2) -0.039(14) -0.002(11) -0.009(10) F1 0.50(11) 0.30(7) 0.31(7) -0.06(6) -0.20(7) 0.19(7) F3 0.27(5) 0.34(6) 0.32(5) -0.13(5) 0.24(5) -0.18(4) F4 0.18(3) 0.18(3) 0.28(5) -0.05(3) 0.03(3) -0.02(3) F5 0.13(3) 0.33(6) 0.55(9) -0.25(6) 0.14(4) -0.06(3) O1 0.031(4) 0.028(4) 0.035(4) -0.001(3) -0.007(3) -0.003(3) O01 0.090(12) 0.038(8) 0.133(15) 0.000 0.035(11) 0.000 O2 0.047(5) 0.032(5) 0.043(5) 0.001(4) -0.010(4) 0.000(4) O02 0.17(4) 0.34(6) 0.18(4) 0.06(4) 0.09(3) 0.16(4) O4 0.048(5) 0.051(5) 0.039(5) 0.013(4) 0.012(4) 0.007(4) O5 0.034(5) 0.033(5) 0.053(5) -0.008(4) 0.001(4) -0.002(4) O6 0.052(6) 0.039(5) 0.075(7) 0.011(5) 0.019(5) 0.014(4) O7 0.051(5) 0.054(6) 0.042(5) 0.008(4) -0.007(4) -0.009(5) O8 0.048(5) 0.027(5) 0.055(6) 0.006(4) -0.008(5) -0.004(4) O9 0.046(5) 0.060(6) 0.036(5) 0.002(4) 0.001(4) 0.009(5) O11 0.038(5) 0.029(5) 0.064(6) 0.002(4) 0.010(4) -0.002(4) O12 0.045(5) 0.051(6) 0.050(6) 0.006(5) -0.003(4) -0.015(4) O13 0.035(5) 0.038(5) 0.053(5) 0.003(4) 0.001(4) 0.006(4) N1 0.030(5) 0.023(5) 0.040(6) 0.000(4) -0.001(5) 0.003(4) N2 0.024(5) 0.030(5) 0.040(6) -0.004(4) 0.006(4) 0.001(4) N3 0.026(5) 0.049(7) 0.039(6) -0.001(5) 0.001(4) -0.001(5) N4 0.028(6) 0.058(8) 0.056(8) 0.017(6) -0.001(5) -0.001(5) C1 0.026(6) 0.031(7) 0.048(8) -0.001(6) 0.000(5) -0.002(5) C01 0.113(16) 0.064(12) 0.098(14) 0.016(10) -0.006(12) -0.025(11) C2 0.022(6) 0.036(7) 0.047(8) 0.004(6) 0.011(6) -0.003(5) C02 0.121(19) 0.080(15) 0.27(3) 0.000(18) 0.11(2) 0.013(14) C3 0.020(5) 0.036(7) 0.031(7) 0.000(5) 0.008(5) -0.004(5) C4 0.042(7) 0.037(7) 0.038(7) 0.012(6) 0.003(6) 0.002(6) C5 0.042(7) 0.033(7) 0.053(8) -0.001(6) 0.014(7) 0.000(6) C6 0.069(10) 0.037(8) 0.064(9) -0.004(7) 0.004(8) -0.001(7) C7 0.039(7) 0.031(7) 0.037(8) 0.000(6) 0.001(6) -0.008(6) C8 0.054(8) 0.066(9) 0.035(7) 0.006(7) 0.008(6) 0.010(7) C9 0.076(11) 0.076(11) 0.047(9) -0.004(8) 0.005(8) -0.015(9) C10 0.028(7) 0.042(8) 0.056(9) -0.008(7) -0.003(6) -0.001(6) C11 0.024(6) 0.034(7) 0.060(9) -0.012(7) -0.007(6) 0.007(5) C12 0.051(9) 0.053(9) 0.083(11) -0.001(8) 0.012(8) 0.010(7) C13 0.045(8) 0.042(8) 0.035(7) -0.003(6) 0.010(6) 0.000(6) C14 0.056(9) 0.049(9) 0.109(13) -0.020(9) 0.013(9) -0.001(7) C21 0.080(12) 0.060(12) 0.150(18) 0.035(11) 0.054(12) -0.006(9) C22 0.102(15) 0.055(11) 0.15(2) 0.031(12) 0.039(14) -0.010(11) C23 0.044(9) 0.079(13) 0.103(13) 0.042(10) 0.011(9) -0.015(9) C24 0.042(10) 0.063(12) 0.23(3) 0.023(14) 0.038(12) 0.010(8) C25 0.052(10) 0.046(9) 0.18(2) 0.020(11) 0.038(11) -0.023(8) C31 0.048(9) 0.076(11) 0.065(11) 0.017(9) -0.001(7) -0.013(8) C32 0.080(12) 0.101(15) 0.062(11) 0.033(10) -0.009(9) -0.027(11) C33 0.101(15) 0.061(12) 0.105(16) 0.046(12) -0.031(12) -0.016(10) C34 0.101(14) 0.051(11) 0.110(16) 0.021(11) -0.042(12) -0.020(9) C35 0.065(10) 0.039(9) 0.075(10) 0.026(8) -0.002(8) 0.002(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 Ru1 O1 1.917(7) . ? Ru1 N1 1.974(9) . ? Ru1 O5 2.044(8) . ? Ru1 O2 2.055(8) . ? Ru1 O4 2.070(8) . ? Ru1 N2 2.113(9) 2_554 ? Ru2 O1 1.907(7) . ? Ru2 O7 2.027(8) . ? Ru2 O6 2.039(9) . ? Ru2 O8 2.051(8) . ? Ru2 O9 2.054(8) . ? Ru2 N4 2.109(10) . ? Ru3 O1 1.934(7) . ? Ru3 C1 1.970(11) . ? Ru3 O13 2.040(8) . ? Ru3 O11 2.066(8) . ? Ru3 N3 2.126(9) . ? Ru3 O12 2.186(9) . ? P F4 1.596(5) . ? P F2 1.597(5) . ? P F6 1.597(5) . ? P F5 1.597(5) . ? P F1 1.599(5) . ? P F3 1.600(5) . ? O01 C01 1.392(18) . ? O01 C01 1.392(18) 2_655 ? O2 C5 1.266(14) . ? O4 C7 1.237(14) . ? O5 C13 1.268(14) . ? O6 C11 1.263(15) . ? O7 C10 1.274(15) . ? O8 C5 1.278(15) . ? O9 C7 1.269(14) . ? O11 C13 1.262(14) . ? O12 C10 1.237(15) . ? O13 C11 1.277(15) . ? N1 C3 1.331(13) . ? N1 C1 1.374(14) . ? N2 C3 1.329(13) . ? N2 C4 1.353(14) . ? N2 Ru1 2.113(9) 2_554 ? N3 C25 1.309(18) . ? N3 C21 1.317(18) . ? N4 C31 1.330(18) . ? N4 C35 1.346(17) . ? C1 C2 1.403(16) . ? C01 C02 1.43(2) . ? C01 H01A 0.9700 . ? C01 H01B 0.9700 . ? C2 C4 1.367(16) . ? C2 H2A 0.9300 . ? C02 H02A 0.9600 . ? C02 H02B 0.9600 . ? C02 H02C 0.9600 . ? C3 C3 1.45(2) 2_554 ? C4 H4A 0.9300 . ? C5 C6 1.476(17) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 C8 1.503(16) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.498(18) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C11 C12 1.504(17) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C14 1.505(18) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C21 C22 1.39(2) . ? C21 H21A 0.9300 . ? C22 C23 1.35(2) . ? C22 H22A 0.9300 . ? C23 C24 1.30(2) . ? C23 H23A 0.9300 . ? C24 C25 1.39(2) . ? C24 H24A 0.9300 . ? C25 H25A 0.9300 . ? C31 C32 1.40(2) . ? C31 H31A 0.9300 . ? C32 C33 1.38(3) . ? C32 H32A 0.9300 . ? C33 C34 1.35(3) . ? C33 H33A 0.9300 . ? C34 C35 1.36(2) . ? C34 H34A 0.9300 . ? C35 H35A 0.9300 . ? 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 O1 Ru1 N1 86.2(3) . . ? O1 Ru1 O5 93.0(3) . . ? N1 Ru1 O5 91.6(3) . . ? O1 Ru1 O2 92.6(3) . . ? N1 Ru1 O2 89.2(3) . . ? O5 Ru1 O2 174.4(3) . . ? O1 Ru1 O4 99.1(3) . . ? N1 Ru1 O4 174.6(3) . . ? O5 Ru1 O4 88.8(3) . . ? O2 Ru1 O4 89.9(3) . . ? O1 Ru1 N2 165.9(3) . 2_554 ? N1 Ru1 N2 80.8(3) . 2_554 ? O5 Ru1 N2 93.0(3) . 2_554 ? O2 Ru1 N2 81.7(3) . 2_554 ? O4 Ru1 N2 93.8(3) . 2_554 ? O1 Ru2 O7 94.0(3) . . ? O1 Ru2 O6 94.8(3) . . ? O7 Ru2 O6 91.5(4) . . ? O1 Ru2 O8 93.4(3) . . ? O7 Ru2 O8 172.6(3) . . ? O6 Ru2 O8 88.3(4) . . ? O1 Ru2 O9 95.0(3) . . ? O7 Ru2 O9 87.7(3) . . ? O6 Ru2 O9 170.3(3) . . ? O8 Ru2 O9 91.2(3) . . ? O1 Ru2 N4 178.6(4) . . ? O7 Ru2 N4 87.1(4) . . ? O6 Ru2 N4 84.4(4) . . ? O8 Ru2 N4 85.5(4) . . ? O9 Ru2 N4 85.9(4) . . ? O1 Ru3 C1 89.3(4) . . ? O1 Ru3 O13 95.0(3) . . ? C1 Ru3 O13 92.7(4) . . ? O1 Ru3 O11 90.5(3) . . ? C1 Ru3 O11 91.7(4) . . ? O13 Ru3 O11 173.0(3) . . ? O1 Ru3 N3 176.0(3) . . ? C1 Ru3 N3 93.5(4) . . ? O13 Ru3 N3 87.8(4) . . ? O11 Ru3 N3 86.5(3) . . ? O1 Ru3 O12 91.5(3) . . ? C1 Ru3 O12 178.1(4) . . ? O13 Ru3 O12 89.0(3) . . ? O11 Ru3 O12 86.5(3) . . ? N3 Ru3 O12 85.7(3) . . ? F4 P F2 174(3) . . ? F4 P F6 80(2) . . ? F2 P F6 94(2) . . ? F4 P F5 95(2) . . ? F2 P F5 91(3) . . ? F6 P F5 175(3) . . ? F4 P F1 90.2(14) . . ? F2 P F1 89.4(14) . . ? F6 P F1 93(3) . . ? F5 P F1 86(3) . . ? F4 P F3 93.5(14) . . ? F2 P F3 86.4(13) . . ? F6 P F3 82(2) . . ? F5 P F3 99(3) . . ? F1 P F3 174(2) . . ? Ru2 O1 Ru1 120.8(4) . . ? Ru2 O1 Ru3 122.9(4) . . ? Ru1 O1 Ru3 116.0(4) . . ? C01 O01 C01 118(2) . 2_655 ? C5 O2 Ru1 130.8(8) . . ? C7 O4 Ru1 130.4(8) . . ? C13 O5 Ru1 128.5(7) . . ? C11 O6 Ru2 134.6(8) . . ? C10 O7 Ru2 129.2(8) . . ? C5 O8 Ru2 133.6(8) . . ? C7 O9 Ru2 132.5(8) . . ? C13 O11 Ru3 132.7(8) . . ? C10 O12 Ru3 131.3(8) . . ? C11 O13 Ru3 128.5(8) . . ? C3 N1 C1 121.8(9) . . ? C3 N1 Ru1 114.5(7) . . ? C1 N1 Ru1 123.5(7) . . ? C3 N2 C4 114.5(9) . . ? C3 N2 Ru1 108.7(7) . 2_554 ? C4 N2 Ru1 136.6(8) . 2_554 ? C25 N3 C21 116.0(12) . . ? C25 N3 Ru3 121.9(9) . . ? C21 N3 Ru3 122.0(9) . . ? C31 N4 C35 118.8(12) . . ? C31 N4 Ru2 121.6(10) . . ? C35 N4 Ru2 119.4(9) . . ? N1 C1 C2 113.0(10) . . ? N1 C1 Ru3 113.7(8) . . ? C2 C1 Ru3 133.3(8) . . ? O01 C01 C02 114.5(16) . . ? O01 C01 H01A 108.6 . . ? C02 C01 H01A 108.6 . . ? O01 C01 H01B 108.6 . . ? C02 C01 H01B 108.6 . . ? H01A C01 H01B 107.6 . . ? C4 C2 C1 122.5(10) . . ? C4 C2 H2A 118.7 . . ? C1 C2 H2A 118.7 . . ? C01 C02 H02A 109.5 . . ? C01 C02 H02B 109.5 . . ? H02A C02 H02B 109.5 . . ? C01 C02 H02C 109.5 . . ? H02A C02 H02C 109.5 . . ? H02B C02 H02C 109.5 . . ? N2 C3 N1 126.1(9) . . ? N2 C3 C3 118.2(12) . 2_554 ? N1 C3 C3 115.6(12) . 2_554 ? N2 C4 C2 122.1(11) . . ? N2 C4 H4A 119.0 . . ? C2 C4 H4A 119.0 . . ? O2 C5 O8 124.9(11) . . ? O2 C5 C6 118.5(12) . . ? O8 C5 C6 116.6(11) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? O4 C7 O9 126.3(11) . . ? O4 C7 C8 118.3(11) . . ? O9 C7 C8 115.4(11) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 H9A 109.5 . . ? C10 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C10 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O12 C10 O7 127.6(11) . . ? O12 C10 C9 117.5(12) . . ? O7 C10 C9 115.0(12) . . ? O6 C11 O13 126.8(11) . . ? O6 C11 C12 116.8(12) . . ? O13 C11 C12 116.4(12) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O11 C13 O5 126.8(11) . . ? O11 C13 C14 117.4(11) . . ? O5 C13 C14 115.7(11) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N3 C21 C22 123.6(17) . . ? N3 C21 H21A 118.2 . . ? C22 C21 H21A 118.2 . . ? C23 C22 C21 119.2(17) . . ? C23 C22 H22A 120.4 . . ? C21 C22 H22A 120.4 . . ? C24 C23 C22 116.9(15) . . ? C24 C23 H23A 121.6 . . ? C22 C23 H23A 121.6 . . ? C23 C24 C25 122.7(16) . . ? C23 C24 H24A 118.6 . . ? C25 C24 H24A 118.6 . . ? N3 C25 C24 121.5(15) . . ? N3 C25 H25A 119.2 . . ? C24 C25 H25A 119.2 . . ? N4 C31 C32 121.5(16) . . ? N4 C31 H31A 119.2 . . ? C32 C31 H31A 119.2 . . ? C33 C32 C31 118.8(17) . . ? C33 C32 H32A 120.6 . . ? C31 C32 H32A 120.6 . . ? C34 C33 C32 118.8(16) . . ? C34 C33 H33A 120.6 . . ? C32 C33 H33A 120.6 . . ? C33 C34 C35 120.6(18) . . ? C33 C34 H34A 119.7 . . ? C35 C34 H34A 119.7 . . ? N4 C35 C34 121.5(16) . . ? N4 C35 H35A 119.2 . . ? C34 C35 H35A 119.2 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.782 _refine_diff_density_min -0.584 _refine_diff_density_rms 0.140