# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'RSC Advances' _journal_coden_cambridge 1500 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Goutam Lahiri' _publ_contact_author_email lahiri@chem.iitb.ac.in _publ_author_name G.Lahiri data_[1]1+ _database_code_depnum_ccdc_archive 'CCDC 838835' #TrackingRef '- [1]+.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H17 B Cl F4 N5 O8 Ru' _chemical_formula_weight 738.77 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' B B 0.0013 0.0007 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 8.5160(3) _cell_length_b 10.1858(4) _cell_length_c 16.7736(6) _cell_angle_alpha 92.631(3) _cell_angle_beta 102.713(3) _cell_angle_gamma 93.147(3) _cell_volume 1414.66(9) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6629 _cell_measurement_theta_min 3.2892 _cell_measurement_theta_max 32.6517 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.734 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 736 _exptl_absorpt_coefficient_mu 0.733 _exptl_absorpt_correction_T_min 0.8210 _exptl_absorpt_correction_T_max 0.8732 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION XCALIBUR-S' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9940 _diffrn_reflns_av_R_equivalents 0.0348 _diffrn_reflns_av_sigmaI/netI 0.0482 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.27 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4952 _reflns_number_gt 4221 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _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^)+(0.1053P)^2^+9.2246P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4952 _refine_ls_number_parameters 434 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0795 _refine_ls_R_factor_gt 0.0698 _refine_ls_wR_factor_ref 0.2136 _refine_ls_wR_factor_gt 0.2092 _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_restrained_S_all 1.136 _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 0.73055(7) 0.26738(6) 0.13388(4) 0.0275(2) Uani 1 1 d . . . Cl1 Cl 0.5678(2) 0.1761(2) 0.00899(12) 0.0376(5) Uani 1 1 d . . . O1 O 0.8798(7) 0.3196(5) 0.2453(3) 0.0345(12) Uani 1 1 d . . . O2 O 0.7823(7) 0.5205(6) 0.2512(4) 0.0433(14) Uani 1 1 d . . . O3 O 0.6831(11) 0.5228(8) 0.0676(5) 0.072(2) Uani 1 1 d . . . N1 N 1.0651(8) 0.3650(7) 0.3950(4) 0.0367(15) Uani 1 1 d . . . N2 N 0.5369(7) 0.2560(7) 0.1911(4) 0.0315(14) Uani 1 1 d . . . N3 N 0.7369(7) 0.0819(6) 0.1709(4) 0.0281(13) Uani 1 1 d . . . N4 N 0.9330(7) 0.2041(7) 0.0971(4) 0.0332(14) Uani 1 1 d . . . N5 N 0.7110(9) 0.4250(7) 0.0964(4) 0.0410(16) Uani 1 1 d . . . C1 C 0.8752(9) 0.4348(7) 0.2776(5) 0.0311(16) Uani 1 1 d . . . C2 C 0.9986(10) 0.4650(8) 0.3568(5) 0.0355(18) Uani 1 1 d . . . C3 C 1.0459(11) 0.5954(9) 0.3865(5) 0.044(2) Uani 1 1 d . . . H3 H 0.9967 0.6665 0.3581 0.052 Uiso 1 1 calc R . . C4 C 1.1613(13) 0.6192(10) 0.4553(6) 0.054(3) Uani 1 1 d . . . H4 H 1.1906 0.7075 0.4763 0.065 Uiso 1 1 calc R . . C5 C 1.2396(11) 0.5156(10) 0.4968(5) 0.046(2) Uani 1 1 d . . . C6 C 1.3634(13) 0.5343(12) 0.5678(6) 0.060(3) Uani 1 1 d . . . H6 H 1.4015 0.6207 0.5898 0.072 Uiso 1 1 calc R . . C7 C 1.4291(14) 0.4262(14) 0.6054(6) 0.071(3) Uani 1 1 d . . . H7 H 1.5114 0.4376 0.6541 0.085 Uiso 1 1 calc R . . C8 C 1.3754(15) 0.3028(14) 0.5722(6) 0.072(3) Uani 1 1 d . . . H8 H 1.4253 0.2301 0.5984 0.086 Uiso 1 1 calc R . . C9 C 1.2546(13) 0.2767(11) 0.5040(6) 0.059(3) Uani 1 1 d . . . H9 H 1.2188 0.1891 0.4836 0.071 Uiso 1 1 calc R . . C10 C 1.1850(11) 0.3878(9) 0.4647(5) 0.042(2) Uani 1 1 d . . . C11 C 0.4423(9) 0.3528(9) 0.2017(5) 0.0395(19) Uani 1 1 d . . . H11 H 0.4607 0.4361 0.1810 0.047 Uiso 1 1 calc R . . C12 C 0.3183(11) 0.3347(11) 0.2422(6) 0.052(2) Uani 1 1 d . . . H12 H 0.2524 0.4049 0.2489 0.062 Uiso 1 1 calc R . . C13 C 0.2913(11) 0.2148(11) 0.2724(6) 0.054(3) Uani 1 1 d . . . H13 H 0.2059 0.2008 0.2999 0.065 Uiso 1 1 calc R . . C14 C 0.3882(11) 0.1159(10) 0.2627(5) 0.046(2) Uani 1 1 d . . . H14 H 0.3725 0.0329 0.2845 0.056 Uiso 1 1 calc R . . C15 C 0.5104(9) 0.1374(8) 0.2207(5) 0.0344(17) Uani 1 1 d . . . C16 C 0.6188(10) 0.0356(8) 0.2061(5) 0.0338(17) Uani 1 1 d . . . C17 C 0.6131(11) -0.0947(9) 0.2244(5) 0.045(2) Uani 1 1 d . . . H17 H 0.5305 -0.1295 0.2490 0.054 Uiso 1 1 calc R . . C18 C 0.7275(13) -0.1737(9) 0.2069(6) 0.050(2) Uani 1 1 d . . . H18 H 0.7227 -0.2641 0.2184 0.061 Uiso 1 1 calc R . . C19 C 0.8500(12) -0.1234(9) 0.1728(6) 0.046(2) Uani 1 1 d . . . H19 H 0.9314 -0.1776 0.1623 0.056 Uiso 1 1 calc R . . C20 C 0.8520(9) 0.0069(8) 0.1543(5) 0.0329(17) Uani 1 1 d . . . C21 C 0.9670(9) 0.0795(8) 0.1153(5) 0.0334(17) Uani 1 1 d . . . C22 C 1.1009(9) 0.0235(10) 0.0966(6) 0.045(2) Uani 1 1 d . . . H22 H 1.1244 -0.0640 0.1098 0.053 Uiso 1 1 calc R . . C23 C 1.1993(10) 0.0997(11) 0.0581(6) 0.052(3) Uani 1 1 d . . . H23 H 1.2914 0.0640 0.0445 0.062 Uiso 1 1 calc R . . C24 C 1.1645(10) 0.2247(11) 0.0399(6) 0.049(2) Uani 1 1 d . . . H24 H 1.2313 0.2768 0.0134 0.059 Uiso 1 1 calc R . . C25 C 1.0290(9) 0.2758(9) 0.0606(5) 0.041(2) Uani 1 1 d . . . H25 H 1.0047 0.3635 0.0484 0.049 Uiso 1 1 calc R . . B1 B 0.194(3) 0.632(2) 0.1496(17) 0.108(8) Uani 1 1 d . . . F1 F 0.2406(15) 0.5517(12) 0.0853(9) 0.156(5) Uani 1 1 d . A . F2 F 0.256(12) 0.624(5) 0.220(3) 0.28(4) Uani 0.48(2) 1 d P A 1 F3 F 0.041(4) 0.614(4) 0.1245(18) 0.148(16) Uani 0.48(2) 1 d P A 1 F4 F 0.351(3) 0.634(2) 0.195(2) 0.107(10) Uani 0.48(2) 1 d P A 1 F2A F 0.091(4) 0.578(3) 0.187(3) 0.19(2) Uani 0.52(2) 1 d P A 2 F3A F 0.164(3) 0.740(2) 0.1202(13) 0.123(9) Uani 0.52(2) 1 d P A 2 F4A F 0.226(2) 0.777(3) 0.229(2) 0.178(13) Uani 0.52(2) 1 d P A 2 O102 O 0.861(3) 0.091(2) 0.3879(11) 0.219(14) Uani 1 1 d . . . O104 O -0.022(4) 0.0988(19) 0.3622(10) 0.240(15) Uani 1 1 d . . . O103 O 1.095(3) 0.068(2) 0.5994(14) 0.264(13) Uani 1 1 d . . . O105 O 0.194(4) -0.111(3) 0.342(2) 0.47(3) Uani 1 1 d . . . O101 O 1.325(3) 0.917(3) 0.5260(16) 0.122(8) Uiso 0.50 1 d P . . O106 O 0.393(4) -0.040(4) 0.492(2) 0.167(12) Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0230(3) 0.0238(3) 0.0360(4) 0.0008(2) 0.0070(2) 0.0025(2) Cl1 0.0258(9) 0.0436(11) 0.0421(11) -0.0049(8) 0.0069(8) 0.0007(8) O1 0.043(3) 0.024(3) 0.034(3) -0.002(2) 0.002(2) 0.011(2) O2 0.043(3) 0.030(3) 0.055(4) -0.001(3) 0.005(3) 0.012(3) O3 0.090(6) 0.049(4) 0.081(5) 0.030(4) 0.016(4) 0.014(4) N1 0.035(4) 0.042(4) 0.034(4) -0.003(3) 0.010(3) 0.005(3) N2 0.021(3) 0.038(4) 0.035(3) -0.003(3) 0.003(3) 0.004(3) N3 0.024(3) 0.025(3) 0.036(3) -0.003(3) 0.009(3) 0.002(2) N4 0.022(3) 0.038(4) 0.037(4) -0.006(3) 0.005(3) -0.003(3) N5 0.044(4) 0.030(4) 0.048(4) 0.006(3) 0.009(3) 0.001(3) C1 0.032(4) 0.026(4) 0.036(4) -0.002(3) 0.010(3) -0.005(3) C2 0.035(4) 0.039(4) 0.036(4) -0.001(3) 0.015(3) 0.003(3) C3 0.044(5) 0.037(5) 0.049(5) -0.005(4) 0.012(4) -0.002(4) C4 0.067(7) 0.042(5) 0.052(6) -0.016(4) 0.019(5) -0.010(5) C5 0.037(5) 0.065(6) 0.037(5) -0.014(4) 0.014(4) -0.002(4) C6 0.052(6) 0.080(8) 0.043(5) -0.023(5) 0.013(5) -0.015(5) C7 0.063(7) 0.111(11) 0.033(5) -0.014(6) -0.001(5) 0.010(7) C8 0.072(8) 0.095(9) 0.044(6) -0.001(6) -0.002(5) 0.023(7) C9 0.066(7) 0.061(7) 0.046(5) -0.003(5) -0.001(5) 0.019(5) C10 0.041(5) 0.050(5) 0.037(5) -0.003(4) 0.012(4) 0.003(4) C11 0.029(4) 0.037(4) 0.050(5) -0.011(4) 0.005(4) 0.007(3) C12 0.032(5) 0.065(7) 0.058(6) -0.020(5) 0.011(4) 0.011(4) C13 0.038(5) 0.074(7) 0.053(6) -0.017(5) 0.020(4) -0.005(5) C14 0.041(5) 0.053(6) 0.045(5) -0.002(4) 0.014(4) -0.007(4) C15 0.029(4) 0.041(4) 0.033(4) -0.002(3) 0.008(3) 0.001(3) C16 0.038(4) 0.031(4) 0.031(4) 0.000(3) 0.004(3) -0.001(3) C17 0.051(5) 0.037(5) 0.046(5) 0.009(4) 0.011(4) -0.004(4) C18 0.065(6) 0.028(4) 0.056(6) 0.006(4) 0.006(5) 0.002(4) C19 0.051(5) 0.034(5) 0.052(5) -0.003(4) 0.004(4) 0.015(4) C20 0.027(4) 0.034(4) 0.035(4) -0.005(3) 0.002(3) 0.007(3) C21 0.023(4) 0.042(5) 0.033(4) -0.010(3) 0.003(3) 0.003(3) C22 0.024(4) 0.055(5) 0.050(5) -0.022(4) 0.001(4) 0.006(4) C23 0.021(4) 0.080(7) 0.051(5) -0.031(5) 0.010(4) -0.006(4) C24 0.029(4) 0.068(7) 0.050(5) -0.014(5) 0.016(4) -0.012(4) C25 0.027(4) 0.052(5) 0.043(5) -0.006(4) 0.012(3) -0.013(4) B1 0.094(14) 0.097(14) 0.16(2) 0.087(15) 0.064(14) 0.057(12) F1 0.144(10) 0.120(9) 0.225(14) 0.028(9) 0.075(10) 0.037(8) F2 0.45(10) 0.17(4) 0.14(3) -0.06(3) -0.11(5) 0.17(6) F3 0.13(2) 0.19(4) 0.13(2) -0.01(2) 0.022(18) 0.10(2) F4 0.071(11) 0.039(9) 0.20(3) 0.026(12) 0.008(13) 0.020(8) F2A 0.14(3) 0.20(3) 0.32(5) 0.09(4) 0.18(3) 0.07(2) F3A 0.150(18) 0.124(17) 0.139(16) 0.080(13) 0.092(14) 0.097(15) F4A 0.056(11) 0.22(3) 0.27(3) 0.03(3) 0.048(15) -0.012(14) O102 0.26(2) 0.22(2) 0.116(12) 0.062(12) -0.046(12) -0.199(19) O104 0.45(4) 0.122(13) 0.099(11) 0.036(9) -0.034(18) -0.09(2) O103 0.37(3) 0.168(18) 0.22(2) 0.031(15) 0.03(2) -0.13(2) O105 0.53(5) 0.32(3) 0.38(4) 0.26(3) -0.26(4) -0.35(4) _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 N5 1.754(7) . ? Ru1 N3 2.015(6) . ? Ru1 O1 2.044(5) . ? Ru1 N4 2.079(6) . ? Ru1 N2 2.083(6) . ? Ru1 Cl1 2.361(2) . ? O1 C1 1.276(9) . ? O2 C1 1.242(10) . ? O3 N5 1.141(9) . ? N1 C2 1.316(11) . ? N1 C10 1.374(11) . ? N2 C11 1.337(10) . ? N2 C15 1.353(10) . ? N3 C20 1.343(10) . ? N3 C16 1.349(10) . ? N4 C25 1.331(10) . ? N4 C21 1.351(11) . ? C1 C2 1.508(11) . ? C2 C3 1.403(12) . ? C3 C4 1.344(13) . ? C3 H3 0.9500 . ? C4 C5 1.408(15) . ? C4 H4 0.9500 . ? C5 C10 1.400(13) . ? C5 C6 1.404(13) . ? C6 C7 1.378(17) . ? C6 H6 0.9500 . ? C7 C8 1.364(18) . ? C7 H7 0.9500 . ? C8 C9 1.365(15) . ? C8 H8 0.9500 . ? C9 C10 1.427(14) . ? C9 H9 0.9500 . ? C11 C12 1.384(13) . ? C11 H11 0.9500 . ? C12 C13 1.371(15) . ? C12 H12 0.9500 . ? C13 C14 1.364(14) . ? C13 H13 0.9500 . ? C14 C15 1.393(12) . ? C14 H14 0.9500 . ? C15 C16 1.473(11) . ? C16 C17 1.377(12) . ? C17 C18 1.369(14) . ? C17 H17 0.9500 . ? C18 C19 1.382(14) . ? C18 H18 0.9500 . ? C19 C20 1.377(12) . ? C19 H19 0.9500 . ? C20 C21 1.477(11) . ? C21 C22 1.391(11) . ? C22 C23 1.391(14) . ? C22 H22 0.9500 . ? C23 C24 1.356(15) . ? C23 H23 0.9500 . ? C24 C25 1.396(12) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? B1 F2 1.20(4) . ? B1 F3A 1.24(2) . ? B1 F3 1.28(4) . ? B1 F2A 1.29(3) . ? B1 F4 1.38(4) . ? B1 F1 1.46(3) . ? B1 F4A 1.91(4) . ? F2 F4 0.99(11) . ? O102 O104 1.17(4) 1_655 ? O102 O103 1.70(4) 2_756 ? O104 O102 1.17(4) 1_455 ? O103 O102 1.70(4) 2_756 ? O101 O106 1.00(4) 1_665 ? O106 O101 1.00(4) 1_445 ? 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 N5 Ru1 N3 175.6(3) . . ? N5 Ru1 O1 98.3(3) . . ? N3 Ru1 O1 85.8(2) . . ? N5 Ru1 N4 103.4(3) . . ? N3 Ru1 N4 78.4(3) . . ? O1 Ru1 N4 87.0(2) . . ? N5 Ru1 N2 100.1(3) . . ? N3 Ru1 N2 78.3(2) . . ? O1 Ru1 N2 88.8(2) . . ? N4 Ru1 N2 156.5(3) . . ? N5 Ru1 Cl1 89.6(2) . . ? N3 Ru1 Cl1 86.39(18) . . ? O1 Ru1 Cl1 171.85(15) . . ? N4 Ru1 Cl1 89.31(17) . . ? N2 Ru1 Cl1 91.72(17) . . ? C1 O1 Ru1 118.9(5) . . ? C2 N1 C10 119.8(7) . . ? C11 N2 C15 119.0(7) . . ? C11 N2 Ru1 126.6(6) . . ? C15 N2 Ru1 114.4(5) . . ? C20 N3 C16 122.8(7) . . ? C20 N3 Ru1 118.6(5) . . ? C16 N3 Ru1 118.5(5) . . ? C25 N4 C21 119.8(7) . . ? C25 N4 Ru1 125.9(6) . . ? C21 N4 Ru1 114.3(5) . . ? O3 N5 Ru1 173.0(8) . . ? O2 C1 O1 127.3(7) . . ? O2 C1 C2 118.8(7) . . ? O1 C1 C2 113.9(7) . . ? N1 C2 C3 121.4(8) . . ? N1 C2 C1 117.6(7) . . ? C3 C2 C1 120.9(8) . . ? C4 C3 C2 119.5(9) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C3 C4 C5 121.2(9) . . ? C3 C4 H4 119.4 . . ? C5 C4 H4 119.4 . . ? C10 C5 C6 119.8(10) . . ? C10 C5 C4 116.4(8) . . ? C6 C5 C4 123.9(10) . . ? C7 C6 C5 119.5(10) . . ? C7 C6 H6 120.3 . . ? C5 C6 H6 120.3 . . ? C8 C7 C6 119.6(10) . . ? C8 C7 H7 120.2 . . ? C6 C7 H7 120.2 . . ? C9 C8 C7 124.3(12) . . ? C9 C8 H8 117.8 . . ? C7 C8 H8 117.8 . . ? C8 C9 C10 116.6(11) . . ? C8 C9 H9 121.7 . . ? C10 C9 H9 121.7 . . ? N1 C10 C5 121.7(8) . . ? N1 C10 C9 118.0(8) . . ? C5 C10 C9 120.2(9) . . ? N2 C11 C12 121.7(9) . . ? N2 C11 H11 119.2 . . ? C12 C11 H11 119.2 . . ? C13 C12 C11 119.5(9) . . ? C13 C12 H12 120.3 . . ? C11 C12 H12 120.3 . . ? C14 C13 C12 119.3(9) . . ? C14 C13 H13 120.4 . . ? C12 C13 H13 120.4 . . ? C13 C14 C15 119.5(9) . . ? C13 C14 H14 120.3 . . ? C15 C14 H14 120.3 . . ? N2 C15 C14 121.0(8) . . ? N2 C15 C16 115.8(7) . . ? C14 C15 C16 123.2(8) . . ? N3 C16 C17 119.0(8) . . ? N3 C16 C15 112.8(7) . . ? C17 C16 C15 128.2(8) . . ? C18 C17 C16 119.3(8) . . ? C18 C17 H17 120.3 . . ? C16 C17 H17 120.3 . . ? C17 C18 C19 120.7(8) . . ? C17 C18 H18 119.6 . . ? C19 C18 H18 119.6 . . ? C20 C19 C18 118.7(8) . . ? C20 C19 H19 120.6 . . ? C18 C19 H19 120.6 . . ? N3 C20 C19 119.4(8) . . ? N3 C20 C21 112.7(7) . . ? C19 C20 C21 127.9(7) . . ? N4 C21 C22 121.5(8) . . ? N4 C21 C20 115.9(6) . . ? C22 C21 C20 122.7(8) . . ? C21 C22 C23 117.9(9) . . ? C21 C22 H22 121.0 . . ? C23 C22 H22 121.0 . . ? C24 C23 C22 120.4(8) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C23 C24 C25 119.0(9) . . ? C23 C24 H24 120.5 . . ? C25 C24 H24 120.5 . . ? N4 C25 C24 121.4(9) . . ? N4 C25 H25 119.3 . . ? C24 C25 H25 119.3 . . ? F2 B1 F3A 122(4) . . ? F2 B1 F3 121(5) . . ? F3A B1 F3 80(2) . . ? F2 B1 F2A 70(5) . . ? F3A B1 F2A 118(2) . . ? F3 B1 F2A 52(2) . . ? F2 B1 F4 45(5) . . ? F3A B1 F4 111(2) . . ? F3 B1 F4 165(3) . . ? F2A B1 F4 113(3) . . ? F2 B1 F1 121(3) . . ? F3A B1 F1 105.4(18) . . ? F3 B1 F1 98(3) . . ? F2A B1 F1 117(3) . . ? F4 B1 F1 88.7(17) . . ? F2 B1 F4A 56(3) . . ? F3A B1 F4A 66.1(18) . . ? F3 B1 F4A 105.1(19) . . ? F2A B1 F4A 88(3) . . ? F4 B1 F4A 72(2) . . ? F1 B1 F4A 153.0(17) . . ? F4 F2 B1 78(6) . . ? F2 F4 B1 58(3) . . ? O104 O102 O103 84(3) 1_655 2_756 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N5 Ru1 O1 C1 27.1(6) . . . . ? N3 Ru1 O1 C1 -151.2(6) . . . . ? N4 Ru1 O1 C1 130.2(6) . . . . ? N2 Ru1 O1 C1 -72.9(6) . . . . ? Cl1 Ru1 O1 C1 -166.7(9) . . . . ? N5 Ru1 N2 C11 -6.8(7) . . . . ? N3 Ru1 N2 C11 177.3(7) . . . . ? O1 Ru1 N2 C11 91.4(6) . . . . ? N4 Ru1 N2 C11 171.0(6) . . . . ? Cl1 Ru1 N2 C11 -96.8(6) . . . . ? N5 Ru1 N2 C15 174.3(5) . . . . ? N3 Ru1 N2 C15 -1.6(5) . . . . ? O1 Ru1 N2 C15 -87.5(5) . . . . ? N4 Ru1 N2 C15 -7.8(9) . . . . ? Cl1 Ru1 N2 C15 84.4(5) . . . . ? N5 Ru1 N3 C20 112(4) . . . . ? O1 Ru1 N3 C20 -90.2(6) . . . . ? N4 Ru1 N3 C20 -2.4(5) . . . . ? N2 Ru1 N3 C20 -179.8(6) . . . . ? Cl1 Ru1 N3 C20 87.7(5) . . . . ? N5 Ru1 N3 C16 -63(4) . . . . ? O1 Ru1 N3 C16 94.4(6) . . . . ? N4 Ru1 N3 C16 -177.8(6) . . . . ? N2 Ru1 N3 C16 4.7(5) . . . . ? Cl1 Ru1 N3 C16 -87.8(5) . . . . ? N5 Ru1 N4 C25 5.5(7) . . . . ? N3 Ru1 N4 C25 -178.6(7) . . . . ? O1 Ru1 N4 C25 -92.3(6) . . . . ? N2 Ru1 N4 C25 -172.3(6) . . . . ? Cl1 Ru1 N4 C25 95.0(6) . . . . ? N5 Ru1 N4 C21 -176.3(5) . . . . ? N3 Ru1 N4 C21 -0.4(5) . . . . ? O1 Ru1 N4 C21 85.9(5) . . . . ? N2 Ru1 N4 C21 5.9(9) . . . . ? Cl1 Ru1 N4 C21 -86.8(5) . . . . ? N3 Ru1 N5 O3 7(9) . . . . ? O1 Ru1 N5 O3 -150(6) . . . . ? N4 Ru1 N5 O3 121(6) . . . . ? N2 Ru1 N5 O3 -60(6) . . . . ? Cl1 Ru1 N5 O3 31(6) . . . . ? Ru1 O1 C1 O2 4.2(11) . . . . ? Ru1 O1 C1 C2 -176.0(5) . . . . ? C10 N1 C2 C3 -1.0(12) . . . . ? C10 N1 C2 C1 176.1(7) . . . . ? O2 C1 C2 N1 162.1(7) . . . . ? O1 C1 C2 N1 -17.8(10) . . . . ? O2 C1 C2 C3 -20.8(11) . . . . ? O1 C1 C2 C3 159.4(7) . . . . ? N1 C2 C3 C4 0.0(13) . . . . ? C1 C2 C3 C4 -177.0(8) . . . . ? C2 C3 C4 C5 2.1(14) . . . . ? C3 C4 C5 C10 -3.1(13) . . . . ? C3 C4 C5 C6 178.5(9) . . . . ? C10 C5 C6 C7 -0.3(14) . . . . ? C4 C5 C6 C7 178.0(10) . . . . ? C5 C6 C7 C8 1.3(16) . . . . ? C6 C7 C8 C9 -2.1(19) . . . . ? C7 C8 C9 C10 1.7(18) . . . . ? C2 N1 C10 C5 -0.1(12) . . . . ? C2 N1 C10 C9 -179.6(8) . . . . ? C6 C5 C10 N1 -179.4(8) . . . . ? C4 C5 C10 N1 2.0(12) . . . . ? C6 C5 C10 C9 0.0(13) . . . . ? C4 C5 C10 C9 -178.5(9) . . . . ? C8 C9 C10 N1 178.8(9) . . . . ? C8 C9 C10 C5 -0.6(15) . . . . ? C15 N2 C11 C12 0.0(12) . . . . ? Ru1 N2 C11 C12 -178.8(6) . . . . ? N2 C11 C12 C13 0.1(13) . . . . ? C11 C12 C13 C14 0.6(14) . . . . ? C12 C13 C14 C15 -1.5(14) . . . . ? C11 N2 C15 C14 -0.9(11) . . . . ? Ru1 N2 C15 C14 178.0(6) . . . . ? C11 N2 C15 C16 179.6(7) . . . . ? Ru1 N2 C15 C16 -1.5(8) . . . . ? C13 C14 C15 N2 1.6(13) . . . . ? C13 C14 C15 C16 -178.9(8) . . . . ? C20 N3 C16 C17 -1.4(11) . . . . ? Ru1 N3 C16 C17 173.8(6) . . . . ? C20 N3 C16 C15 178.0(7) . . . . ? Ru1 N3 C16 C15 -6.7(8) . . . . ? N2 C15 C16 N3 5.2(10) . . . . ? C14 C15 C16 N3 -174.3(7) . . . . ? N2 C15 C16 C17 -175.4(8) . . . . ? C14 C15 C16 C17 5.1(13) . . . . ? N3 C16 C17 C18 0.3(12) . . . . ? C15 C16 C17 C18 -179.0(8) . . . . ? C16 C17 C18 C19 1.4(14) . . . . ? C17 C18 C19 C20 -2.0(14) . . . . ? C16 N3 C20 C19 0.7(11) . . . . ? Ru1 N3 C20 C19 -174.5(6) . . . . ? C16 N3 C20 C21 179.6(6) . . . . ? Ru1 N3 C20 C21 4.4(8) . . . . ? C18 C19 C20 N3 1.0(12) . . . . ? C18 C19 C20 C21 -177.7(8) . . . . ? C25 N4 C21 C22 0.0(11) . . . . ? Ru1 N4 C21 C22 -178.3(6) . . . . ? C25 N4 C21 C20 -178.9(7) . . . . ? Ru1 N4 C21 C20 2.8(8) . . . . ? N3 C20 C21 N4 -4.7(9) . . . . ? C19 C20 C21 N4 174.1(8) . . . . ? N3 C20 C21 C22 176.5(7) . . . . ? C19 C20 C21 C22 -4.7(13) . . . . ? N4 C21 C22 C23 -0.3(12) . . . . ? C20 C21 C22 C23 178.5(7) . . . . ? C21 C22 C23 C24 0.2(12) . . . . ? C22 C23 C24 C25 0.2(13) . . . . ? C21 N4 C25 C24 0.5(12) . . . . ? Ru1 N4 C25 C24 178.6(6) . . . . ? C23 C24 C25 N4 -0.6(13) . . . . ? F3A B1 F2 F4 -89(4) . . . . ? F3 B1 F2 F4 173(3) . . . . ? F2A B1 F2 F4 160(4) . . . . ? F1 B1 F2 F4 49(6) . . . . ? F4A B1 F2 F4 -99(6) . . . . ? F3A B1 F4 F2 114(4) . . . . ? F3 B1 F4 F2 -22(11) . . . . ? F2A B1 F4 F2 -20(4) . . . . ? F1 B1 F4 F2 -139(4) . . . . ? F4A B1 F4 F2 60(4) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.399 _refine_diff_density_min -0.755 _refine_diff_density_rms 0.150 # Attachment '- [2]2+.cif' data_[2]2+ _database_code_depnum_ccdc_archive 'CCDC 838836' #TrackingRef '- [2]2+.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H17 B2 F8 N5 O3 Ru' _chemical_formula_weight 710.13 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' B B 0.0013 0.0007 '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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4478(2) _cell_length_b 8.9532(2) _cell_length_c 17.6431(4) _cell_angle_alpha 94.079(2) _cell_angle_beta 91.367(2) _cell_angle_gamma 98.405(2) _cell_volume 1315.96(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 11289 _cell_measurement_theta_min 3.2682 _cell_measurement_theta_max 32.7880 _exptl_crystal_description BLOCK _exptl_crystal_colour BLACK _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.792 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 704 _exptl_absorpt_coefficient_mu 0.693 _exptl_absorpt_correction_T_min 0.8036 _exptl_absorpt_correction_T_max 0.8569 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION XCALIBUR-S' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9377 _diffrn_reflns_av_R_equivalents 0.0216 _diffrn_reflns_av_sigmaI/netI 0.0258 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.28 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4622 _reflns_number_gt 4168 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _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^)+(0.0639P)^2^+2.1846P] 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 RIDING _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4622 _refine_ls_number_parameters 397 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0435 _refine_ls_R_factor_gt 0.0396 _refine_ls_wR_factor_ref 0.1067 _refine_ls_wR_factor_gt 0.1046 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.061 _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 0.57524(3) 0.48372(3) 0.286536(15) 0.02091(12) Uani 1 1 d . . . B1 B 0.6659(7) 0.3078(6) 0.0317(3) 0.0429(12) Uani 1 1 d . . . B2 B 0.8145(6) 0.0639(6) 0.3607(3) 0.0361(10) Uani 1 1 d . . . F1 F 0.6596(4) 0.4336(4) 0.0800(2) 0.0740(10) Uani 1 1 d . . . F2 F 0.5207(5) 0.2117(4) 0.0426(2) 0.0854(11) Uani 1 1 d . . . F3 F 0.6720(4) 0.3424(4) -0.04193(16) 0.0619(8) Uani 1 1 d . . . F4 F 0.7890(5) 0.2368(5) 0.05227(18) 0.0965(15) Uani 1 1 d . . . F5 F 0.6606(4) 0.0078(7) 0.3546(4) 0.168(3) Uani 1 1 d . . . F6 F 0.8949(4) -0.0145(3) 0.3095(2) 0.0698(10) Uani 1 1 d . . . F7 F 0.8706(6) 0.0469(5) 0.4313(2) 0.121(2) Uani 1 1 d . . . F8 F 0.8472(5) 0.2191(3) 0.35215(18) 0.0776(11) Uani 1 1 d . . . O1 O 0.4136(3) 0.5978(3) 0.33444(14) 0.0274(5) Uani 1 1 d . . . O2 O 0.2630(4) 0.7752(3) 0.31450(18) 0.0445(7) Uani 1 1 d . . . O3 O 0.7860(4) 0.3017(4) 0.20932(16) 0.0440(7) Uani 1 1 d . . . N1 N 0.6120(4) 0.6854(3) 0.22949(16) 0.0252(6) Uani 1 1 d . . . N2 N 0.7171(4) 0.5496(3) 0.38423(17) 0.0257(6) Uani 1 1 d . . . N3 N 0.4881(4) 0.3231(3) 0.35224(17) 0.0245(6) Uani 1 1 d . . . N4 N 0.3848(4) 0.3748(3) 0.21700(17) 0.0251(6) Uani 1 1 d . . . N5 N 0.7082(4) 0.3762(3) 0.24080(16) 0.0254(6) Uani 1 1 d . . . C1 C 0.3748(5) 0.7116(4) 0.2983(2) 0.0289(8) Uani 1 1 d . . . C2 C 0.4878(5) 0.7596(4) 0.2366(2) 0.0280(8) Uani 1 1 d . . . C3 C 0.4606(6) 0.8756(4) 0.1915(2) 0.0366(9) Uani 1 1 d . . . H3 H 0.3703 0.9264 0.1986 0.044 Uiso 1 1 calc R . . C4 C 0.5685(6) 0.9140(5) 0.1366(2) 0.0429(11) Uani 1 1 d . . . H4 H 0.5490 0.9873 0.1024 0.052 Uiso 1 1 calc R . . C5 C 0.7071(6) 0.8457(4) 0.1306(2) 0.0359(9) Uani 1 1 d . . . C6 C 0.8256(7) 0.8856(5) 0.0775(2) 0.0517(13) Uani 1 1 d . . . H6 H 0.8092 0.9565 0.0416 0.062 Uiso 1 1 calc R . . C7 C 0.9640(7) 0.8230(6) 0.0775(3) 0.0569(15) Uani 1 1 d . . . H7 H 1.0429 0.8503 0.0415 0.068 Uiso 1 1 calc R . . C8 C 0.9895(6) 0.7198(5) 0.1299(3) 0.0486(12) Uani 1 1 d . . . H8 H 1.0880 0.6804 0.1304 0.058 Uiso 1 1 calc R . . C9 C 0.8759(5) 0.6732(5) 0.1808(2) 0.0376(9) Uani 1 1 d . . . H9 H 0.8953 0.6016 0.2159 0.045 Uiso 1 1 calc R . . C10 C 0.7304(5) 0.7321(4) 0.1808(2) 0.0290(8) Uani 1 1 d . . . C11 C 0.8309(5) 0.6709(4) 0.3965(2) 0.0313(8) Uani 1 1 d . . . H11 H 0.8559 0.7347 0.3563 0.038 Uiso 1 1 calc R . . C12 C 0.9123(5) 0.7056(5) 0.4653(2) 0.0365(9) Uani 1 1 d . . . H12 H 0.9918 0.7925 0.4729 0.044 Uiso 1 1 calc R . . C13 C 0.8766(5) 0.6118(5) 0.5232(2) 0.0388(10) Uani 1 1 d . . . H13 H 0.9314 0.6339 0.5713 0.047 Uiso 1 1 calc R . . C14 C 0.7611(5) 0.4859(5) 0.5113(2) 0.0313(8) Uani 1 1 d . . . H14 H 0.7363 0.4205 0.5508 0.038 Uiso 1 1 calc R . . C15 C 0.6817(4) 0.4559(4) 0.4409(2) 0.0262(8) Uani 1 1 d . . . C16 C 0.5520(4) 0.3276(4) 0.4231(2) 0.0264(8) Uani 1 1 d . . . C17 C 0.4878(5) 0.2207(4) 0.4715(2) 0.0341(9) Uani 1 1 d . . . H17 H 0.5306 0.2207 0.5218 0.041 Uiso 1 1 calc R . . C18 C 0.3590(5) 0.1133(4) 0.4443(3) 0.0379(10) Uani 1 1 d . . . H18 H 0.3163 0.0369 0.4759 0.046 Uiso 1 1 calc R . . C19 C 0.2922(5) 0.1157(4) 0.3722(2) 0.0347(9) Uani 1 1 d . . . H19 H 0.2024 0.0439 0.3548 0.042 Uiso 1 1 calc R . . C20 C 0.3592(4) 0.2254(4) 0.3260(2) 0.0281(8) Uani 1 1 d . . . C21 C 0.3001(4) 0.2556(4) 0.2494(2) 0.0286(8) Uani 1 1 d . . . C22 C 0.1641(5) 0.1752(5) 0.2133(2) 0.0361(9) Uani 1 1 d . . . H22 H 0.1059 0.0912 0.2354 0.043 Uiso 1 1 calc R . . C23 C 0.1136(5) 0.2195(5) 0.1435(3) 0.0422(10) Uani 1 1 d . . . H23 H 0.0185 0.1675 0.1184 0.051 Uiso 1 1 calc R . . C24 C 0.2016(5) 0.3381(5) 0.1115(2) 0.0379(9) Uani 1 1 d . . . H24 H 0.1687 0.3679 0.0637 0.046 Uiso 1 1 calc R . . C25 C 0.3376(5) 0.4137(4) 0.1488(2) 0.0305(8) Uani 1 1 d . . . H25 H 0.3994 0.4949 0.1260 0.037 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 0.02519(17) 0.01998(17) 0.01779(17) 0.00461(10) 0.00139(11) 0.00247(11) B1 0.057(3) 0.039(3) 0.032(3) 0.003(2) -0.011(2) 0.010(2) B2 0.036(2) 0.045(3) 0.029(2) -0.0021(19) -0.0030(19) 0.012(2) F1 0.070(2) 0.073(2) 0.076(2) -0.0303(17) -0.0122(17) 0.0236(17) F2 0.097(3) 0.062(2) 0.100(3) 0.0274(19) 0.021(2) 0.0074(19) F3 0.075(2) 0.078(2) 0.0365(15) 0.0219(14) -0.0028(14) 0.0140(16) F4 0.111(3) 0.155(4) 0.0463(18) 0.005(2) -0.0036(19) 0.097(3) F5 0.0310(18) 0.210(5) 0.236(6) -0.175(5) -0.020(3) 0.019(2) F6 0.076(2) 0.0375(15) 0.098(2) 0.0020(15) 0.0516(19) 0.0072(14) F7 0.189(5) 0.097(3) 0.048(2) 0.0313(19) -0.044(2) -0.080(3) F8 0.135(3) 0.0500(18) 0.0547(18) -0.0047(14) -0.0244(19) 0.0468(19) O1 0.0351(14) 0.0254(13) 0.0230(13) 0.0049(10) 0.0050(11) 0.0070(11) O2 0.0478(18) 0.0371(16) 0.0539(19) 0.0087(14) 0.0113(15) 0.0200(14) O3 0.0517(19) 0.0568(19) 0.0311(15) 0.0078(14) 0.0100(14) 0.0302(16) N1 0.0336(17) 0.0224(15) 0.0187(14) 0.0042(11) -0.0010(12) 0.0000(12) N2 0.0316(16) 0.0241(15) 0.0221(15) 0.0026(12) -0.0003(12) 0.0065(12) N3 0.0295(16) 0.0206(14) 0.0244(15) 0.0041(12) 0.0045(12) 0.0055(12) N4 0.0264(16) 0.0249(15) 0.0243(15) 0.0001(12) -0.0008(12) 0.0057(12) N5 0.0278(16) 0.0292(16) 0.0205(15) 0.0077(12) -0.0004(12) 0.0061(13) C1 0.036(2) 0.0235(18) 0.0273(19) -0.0005(14) -0.0008(16) 0.0065(16) C2 0.040(2) 0.0212(18) 0.0224(18) 0.0011(14) -0.0043(15) 0.0022(15) C3 0.054(3) 0.0244(19) 0.031(2) 0.0042(16) -0.0072(18) 0.0068(18) C4 0.074(3) 0.025(2) 0.027(2) 0.0088(16) -0.014(2) -0.005(2) C5 0.059(3) 0.0236(19) 0.0204(18) 0.0028(14) -0.0012(17) -0.0088(18) C6 0.084(4) 0.036(2) 0.028(2) 0.0063(18) 0.008(2) -0.019(2) C7 0.077(4) 0.045(3) 0.039(3) 0.000(2) 0.027(3) -0.023(3) C8 0.048(3) 0.042(3) 0.050(3) -0.003(2) 0.022(2) -0.011(2) C9 0.044(2) 0.031(2) 0.035(2) 0.0030(17) 0.0072(18) -0.0060(17) C10 0.040(2) 0.0229(18) 0.0203(18) -0.0007(14) 0.0026(15) -0.0082(15) C11 0.033(2) 0.0270(19) 0.033(2) 0.0017(15) -0.0017(16) 0.0042(16) C12 0.035(2) 0.035(2) 0.039(2) -0.0063(17) -0.0083(18) 0.0100(17) C13 0.041(2) 0.048(2) 0.031(2) -0.0082(18) -0.0086(18) 0.024(2) C14 0.035(2) 0.044(2) 0.0202(18) 0.0043(15) 0.0008(15) 0.0216(18) C15 0.033(2) 0.0270(18) 0.0223(18) 0.0040(14) 0.0033(15) 0.0137(15) C16 0.032(2) 0.0261(18) 0.0250(18) 0.0072(14) 0.0069(15) 0.0137(15) C17 0.045(2) 0.034(2) 0.029(2) 0.0145(16) 0.0124(17) 0.0185(18) C18 0.044(2) 0.027(2) 0.047(3) 0.0186(17) 0.020(2) 0.0132(18) C19 0.038(2) 0.0202(18) 0.048(2) 0.0072(16) 0.0158(18) 0.0052(16) C20 0.0286(19) 0.0216(18) 0.035(2) 0.0024(15) 0.0095(16) 0.0061(15) C21 0.0285(19) 0.0235(18) 0.034(2) -0.0011(15) 0.0060(16) 0.0051(15) C22 0.029(2) 0.030(2) 0.048(2) -0.0052(17) 0.0027(18) 0.0030(16) C23 0.030(2) 0.041(2) 0.052(3) -0.016(2) -0.0093(19) 0.0048(18) C24 0.041(2) 0.041(2) 0.033(2) -0.0052(17) -0.0111(18) 0.0136(19) C25 0.033(2) 0.032(2) 0.0275(19) -0.0008(15) -0.0016(16) 0.0103(16) _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 N5 1.758(3) . ? Ru1 N3 1.981(3) . ? Ru1 O1 1.990(2) . ? Ru1 N2 2.075(3) . ? Ru1 N4 2.079(3) . ? Ru1 N1 2.116(3) . ? B1 F4 1.351(6) . ? B1 F3 1.358(6) . ? B1 F1 1.371(6) . ? B1 F2 1.418(7) . ? B2 F5 1.322(6) . ? B2 F7 1.350(6) . ? B2 F6 1.359(5) . ? B2 F8 1.396(6) . ? O1 C1 1.317(4) . ? O2 C1 1.202(5) . ? O3 N5 1.130(4) . ? N1 C2 1.326(5) . ? N1 C10 1.372(5) . ? N2 C11 1.342(5) . ? N2 C15 1.362(5) . ? N3 C20 1.343(5) . ? N3 C16 1.346(5) . ? N4 C25 1.344(5) . ? N4 C21 1.364(5) . ? C1 C2 1.508(5) . ? C2 C3 1.394(5) . ? C3 C4 1.373(6) . ? C3 H3 0.9500 . ? C4 C5 1.401(7) . ? C4 H4 0.9500 . ? C5 C6 1.412(6) . ? C5 C10 1.427(5) . ? C6 C7 1.368(8) . ? C6 H6 0.9500 . ? C7 C8 1.387(8) . ? C7 H7 0.9500 . ? C8 C9 1.371(6) . ? C8 H8 0.9500 . ? C9 C10 1.407(6) . ? C9 H9 0.9500 . ? C11 C12 1.374(6) . ? C11 H11 0.9500 . ? C12 C13 1.380(6) . ? C12 H12 0.9500 . ? C13 C14 1.379(6) . ? C13 H13 0.9500 . ? C14 C15 1.387(5) . ? C14 H14 0.9500 . ? C15 C16 1.478(5) . ? C16 C17 1.387(5) . ? C17 C18 1.394(6) . ? C17 H17 0.9500 . ? C18 C19 1.381(6) . ? C18 H18 0.9500 . ? C19 C20 1.387(5) . ? C19 H19 0.9500 . ? C20 C21 1.485(5) . ? C21 C22 1.380(6) . ? C22 C23 1.395(6) . ? C22 H22 0.9500 . ? C23 C24 1.369(7) . ? C23 H23 0.9500 . ? C24 C25 1.373(6) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Ru1 N3 94.83(13) . . ? N5 Ru1 O1 176.43(12) . . ? N3 Ru1 O1 84.26(11) . . ? N5 Ru1 N2 96.49(13) . . ? N3 Ru1 N2 80.10(12) . . ? O1 Ru1 N2 86.77(11) . . ? N5 Ru1 N4 91.29(13) . . ? N3 Ru1 N4 80.21(12) . . ? O1 Ru1 N4 85.15(11) . . ? N2 Ru1 N4 159.35(12) . . ? N5 Ru1 N1 101.82(12) . . ? N3 Ru1 N1 163.12(12) . . ? O1 Ru1 N1 78.94(11) . . ? N2 Ru1 N1 100.54(11) . . ? N4 Ru1 N1 96.52(11) . . ? F4 B1 F3 112.2(5) . . ? F4 B1 F1 110.6(4) . . ? F3 B1 F1 111.6(4) . . ? F4 B1 F2 108.4(4) . . ? F3 B1 F2 109.4(4) . . ? F1 B1 F2 104.4(4) . . ? F5 B2 F7 109.1(5) . . ? F5 B2 F6 108.9(4) . . ? F7 B2 F6 108.8(4) . . ? F5 B2 F8 114.2(5) . . ? F7 B2 F8 105.0(4) . . ? F6 B2 F8 110.7(4) . . ? C1 O1 Ru1 116.6(2) . . ? C2 N1 C10 119.6(3) . . ? C2 N1 Ru1 110.9(2) . . ? C10 N1 Ru1 128.8(3) . . ? C11 N2 C15 119.6(3) . . ? C11 N2 Ru1 127.7(3) . . ? C15 N2 Ru1 112.7(2) . . ? C20 N3 C16 123.9(3) . . ? C20 N3 Ru1 117.9(2) . . ? C16 N3 Ru1 117.8(2) . . ? C25 N4 C21 120.2(3) . . ? C25 N4 Ru1 127.2(3) . . ? C21 N4 Ru1 112.5(2) . . ? O3 N5 Ru1 175.9(3) . . ? O2 C1 O1 123.3(4) . . ? O2 C1 C2 122.9(3) . . ? O1 C1 C2 113.8(3) . . ? N1 C2 C3 123.6(4) . . ? N1 C2 C1 115.6(3) . . ? C3 C2 C1 120.9(4) . . ? C4 C3 C2 117.9(4) . . ? C4 C3 H3 121.0 . . ? C2 C3 H3 121.0 . . ? C3 C4 C5 120.3(4) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? C4 C5 C6 122.8(4) . . ? C4 C5 C10 118.6(4) . . ? C6 C5 C10 118.6(4) . . ? C7 C6 C5 120.5(4) . . ? C7 C6 H6 119.8 . . ? C5 C6 H6 119.8 . . ? C6 C7 C8 120.2(4) . . ? C6 C7 H7 119.9 . . ? C8 C7 H7 119.9 . . ? C9 C8 C7 121.6(5) . . ? C9 C8 H8 119.2 . . ? C7 C8 H8 119.2 . . ? C8 C9 C10 119.5(4) . . ? C8 C9 H9 120.2 . . ? C10 C9 H9 120.2 . . ? N1 C10 C9 121.3(3) . . ? N1 C10 C5 119.3(4) . . ? C9 C10 C5 119.4(4) . . ? N2 C11 C12 122.0(4) . . ? N2 C11 H11 119.0 . . ? C12 C11 H11 119.0 . . ? C11 C12 C13 118.8(4) . . ? C11 C12 H12 120.6 . . ? C13 C12 H12 120.6 . . ? C14 C13 C12 119.9(4) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C13 C14 C15 119.2(4) . . ? C13 C14 H14 120.4 . . ? C15 C14 H14 120.4 . . ? N2 C15 C14 120.5(4) . . ? N2 C15 C16 115.9(3) . . ? C14 C15 C16 123.6(3) . . ? N3 C16 C17 118.9(4) . . ? N3 C16 C15 113.5(3) . . ? C17 C16 C15 127.5(4) . . ? C16 C17 C18 118.2(4) . . ? C16 C17 H17 120.9 . . ? C18 C17 H17 120.9 . . ? C19 C18 C17 121.4(4) . . ? C19 C18 H18 119.3 . . ? C17 C18 H18 119.3 . . ? C18 C19 C20 118.5(4) . . ? C18 C19 H19 120.7 . . ? C20 C19 H19 120.7 . . ? N3 C20 C19 118.9(4) . . ? N3 C20 C21 113.5(3) . . ? C19 C20 C21 127.5(4) . . ? N4 C21 C22 120.5(4) . . ? N4 C21 C20 115.9(3) . . ? C22 C21 C20 123.5(4) . . ? C21 C22 C23 118.8(4) . . ? C21 C22 H22 120.6 . . ? C23 C22 H22 120.6 . . ? C24 C23 C22 119.7(4) . . ? C24 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? C23 C24 C25 119.7(4) . . ? C23 C24 H24 120.1 . . ? C25 C24 H24 120.1 . . ? N4 C25 C24 121.0(4) . . ? N4 C25 H25 119.5 . . ? C24 C25 H25 119.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N5 Ru1 O1 C1 -85.3(18) . . . . ? N3 Ru1 O1 C1 -160.8(3) . . . . ? N2 Ru1 O1 C1 118.8(3) . . . . ? N4 Ru1 O1 C1 -80.2(3) . . . . ? N1 Ru1 O1 C1 17.4(3) . . . . ? N5 Ru1 N1 C2 158.6(2) . . . . ? N3 Ru1 N1 C2 -11.8(5) . . . . ? O1 Ru1 N1 C2 -17.9(2) . . . . ? N2 Ru1 N1 C2 -102.4(2) . . . . ? N4 Ru1 N1 C2 65.9(2) . . . . ? N5 Ru1 N1 C10 -11.6(3) . . . . ? N3 Ru1 N1 C10 178.0(4) . . . . ? O1 Ru1 N1 C10 172.0(3) . . . . ? N2 Ru1 N1 C10 87.4(3) . . . . ? N4 Ru1 N1 C10 -104.3(3) . . . . ? N5 Ru1 N2 C11 87.8(3) . . . . ? N3 Ru1 N2 C11 -178.4(3) . . . . ? O1 Ru1 N2 C11 -93.6(3) . . . . ? N4 Ru1 N2 C11 -160.7(3) . . . . ? N1 Ru1 N2 C11 -15.5(3) . . . . ? N5 Ru1 N2 C15 -93.9(2) . . . . ? N3 Ru1 N2 C15 -0.1(2) . . . . ? O1 Ru1 N2 C15 84.7(2) . . . . ? N4 Ru1 N2 C15 17.6(5) . . . . ? N1 Ru1 N2 C15 162.8(2) . . . . ? N5 Ru1 N3 C20 -90.4(3) . . . . ? O1 Ru1 N3 C20 86.1(3) . . . . ? N2 Ru1 N3 C20 173.8(3) . . . . ? N4 Ru1 N3 C20 0.1(3) . . . . ? N1 Ru1 N3 C20 80.2(5) . . . . ? N5 Ru1 N3 C16 95.9(3) . . . . ? O1 Ru1 N3 C16 -87.6(3) . . . . ? N2 Ru1 N3 C16 0.2(2) . . . . ? N4 Ru1 N3 C16 -173.6(3) . . . . ? N1 Ru1 N3 C16 -93.5(5) . . . . ? N5 Ru1 N4 C25 -87.9(3) . . . . ? N3 Ru1 N4 C25 177.4(3) . . . . ? O1 Ru1 N4 C25 92.4(3) . . . . ? N2 Ru1 N4 C25 159.7(3) . . . . ? N1 Ru1 N4 C25 14.2(3) . . . . ? N5 Ru1 N4 C21 95.0(2) . . . . ? N3 Ru1 N4 C21 0.3(2) . . . . ? O1 Ru1 N4 C21 -84.7(2) . . . . ? N2 Ru1 N4 C21 -17.3(5) . . . . ? N1 Ru1 N4 C21 -162.9(2) . . . . ? N3 Ru1 N5 O3 70(4) . . . . ? O1 Ru1 N5 O3 -5(5) . . . . ? N2 Ru1 N5 O3 150(4) . . . . ? N4 Ru1 N5 O3 -11(4) . . . . ? N1 Ru1 N5 O3 -108(4) . . . . ? Ru1 O1 C1 O2 168.6(3) . . . . ? Ru1 O1 C1 C2 -13.9(4) . . . . ? C10 N1 C2 C3 6.6(5) . . . . ? Ru1 N1 C2 C3 -164.6(3) . . . . ? C10 N1 C2 C1 -172.8(3) . . . . ? Ru1 N1 C2 C1 16.0(4) . . . . ? O2 C1 C2 N1 175.1(4) . . . . ? O1 C1 C2 N1 -2.5(5) . . . . ? O2 C1 C2 C3 -4.4(6) . . . . ? O1 C1 C2 C3 178.1(3) . . . . ? N1 C2 C3 C4 0.3(6) . . . . ? C1 C2 C3 C4 179.8(3) . . . . ? C2 C3 C4 C5 -4.7(6) . . . . ? C3 C4 C5 C6 -177.0(4) . . . . ? C3 C4 C5 C10 2.2(6) . . . . ? C4 C5 C6 C7 175.5(4) . . . . ? C10 C5 C6 C7 -3.8(6) . . . . ? C5 C6 C7 C8 -0.2(7) . . . . ? C6 C7 C8 C9 2.5(7) . . . . ? C7 C8 C9 C10 -0.6(7) . . . . ? C2 N1 C10 C9 169.3(3) . . . . ? Ru1 N1 C10 C9 -21.2(5) . . . . ? C2 N1 C10 C5 -9.0(5) . . . . ? Ru1 N1 C10 C5 160.5(3) . . . . ? C8 C9 C10 N1 178.2(4) . . . . ? C8 C9 C10 C5 -3.5(6) . . . . ? C4 C5 C10 N1 4.7(5) . . . . ? C6 C5 C10 N1 -176.1(3) . . . . ? C4 C5 C10 C9 -173.7(4) . . . . ? C6 C5 C10 C9 5.6(5) . . . . ? C15 N2 C11 C12 -1.0(5) . . . . ? Ru1 N2 C11 C12 177.2(3) . . . . ? N2 C11 C12 C13 0.6(6) . . . . ? C11 C12 C13 C14 0.1(6) . . . . ? C12 C13 C14 C15 -0.4(6) . . . . ? C11 N2 C15 C14 0.7(5) . . . . ? Ru1 N2 C15 C14 -177.8(3) . . . . ? C11 N2 C15 C16 178.4(3) . . . . ? Ru1 N2 C15 C16 0.0(4) . . . . ? C13 C14 C15 N2 0.0(5) . . . . ? C13 C14 C15 C16 -177.6(3) . . . . ? C20 N3 C16 C17 3.6(5) . . . . ? Ru1 N3 C16 C17 176.9(3) . . . . ? C20 N3 C16 C15 -173.5(3) . . . . ? Ru1 N3 C16 C15 -0.2(4) . . . . ? N2 C15 C16 N3 0.1(4) . . . . ? C14 C15 C16 N3 177.8(3) . . . . ? N2 C15 C16 C17 -176.7(3) . . . . ? C14 C15 C16 C17 1.0(6) . . . . ? N3 C16 C17 C18 -0.2(5) . . . . ? C15 C16 C17 C18 176.4(3) . . . . ? C16 C17 C18 C19 -2.4(6) . . . . ? C17 C18 C19 C20 1.9(6) . . . . ? C16 N3 C20 C19 -4.2(5) . . . . ? Ru1 N3 C20 C19 -177.4(3) . . . . ? C16 N3 C20 C21 172.8(3) . . . . ? Ru1 N3 C20 C21 -0.4(4) . . . . ? C18 C19 C20 N3 1.3(5) . . . . ? C18 C19 C20 C21 -175.2(3) . . . . ? C25 N4 C21 C22 -1.0(5) . . . . ? Ru1 N4 C21 C22 176.4(3) . . . . ? C25 N4 C21 C20 -178.0(3) . . . . ? Ru1 N4 C21 C20 -0.7(4) . . . . ? N3 C20 C21 N4 0.7(5) . . . . ? C19 C20 C21 N4 177.4(3) . . . . ? N3 C20 C21 C22 -176.2(3) . . . . ? C19 C20 C21 C22 0.5(6) . . . . ? N4 C21 C22 C23 -0.9(6) . . . . ? C20 C21 C22 C23 175.8(3) . . . . ? C21 C22 C23 C24 1.9(6) . . . . ? C22 C23 C24 C25 -0.9(6) . . . . ? C21 N4 C25 C24 2.0(5) . . . . ? Ru1 N4 C25 C24 -174.9(3) . . . . ? C23 C24 C25 N4 -1.0(6) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.307 _refine_diff_density_min -0.889 _refine_diff_density_rms 0.093