# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Hitoshi Miyasaka' _publ_contact_author_email miyasaka@agnus.chem.tohoku.ac.jp _publ_author_name H.Miyasaka data_Ru2-2345F4PhCO2 _database_code_depnum_ccdc_archive 'CCDC 766135' #TrackingRef 'CCDC766135_r.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H20 F16 O10 Ru2 ' _chemical_formula_moiety 'C36 H20 F16 O10 Ru2 ' _chemical_formula_weight 1118.66 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 12.666(3) _cell_length_b 17.274(4) _cell_length_c 17.523(4) _cell_angle_alpha 90.0000 _cell_angle_beta 107.667(4) _cell_angle_gamma 90.0000 _cell_volume 3653.3(15) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8651 _cell_measurement_theta_min 3.3 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 2.034 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2192.00 _exptl_absorpt_coefficient_mu 0.970 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.800 _exptl_absorpt_correction_T_max 0.967 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 28689 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_theta_max 27.51 _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.975 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_ambient_temperature 93.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8194 _reflns_number_gt 5119 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0523 _refine_ls_wR_factor_ref 0.1438 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8194 _refine_ls_number_parameters 597 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0014Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 4.14 _refine_diff_density_min -1.46 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru -0.05757(3) -0.00723(2) 0.18782(2) 0.01443(9) Uani 1.00 1 d . . . Ru(2) Ru 0.05710(3) 0.02582(2) 0.31091(2) 0.01430(9) Uani 1.00 1 d . . . F(1) F -0.0603(2) 0.22177(19) 0.04301(16) 0.0305(8) Uani 1.00 1 d . . . F(2) F 0.0334(2) 0.33764(18) -0.01285(15) 0.0264(7) Uani 1.00 1 d . . . F(3) F 0.2454(2) 0.37789(17) 0.05809(15) 0.0255(7) Uani 1.00 1 d . . . F(4) F 0.3661(2) 0.30421(17) 0.19508(16) 0.0265(7) Uani 1.00 1 d . . . F(5) F 0.3012(2) -0.25654(17) 0.06999(16) 0.0282(8) Uani 1.00 1 d . . . F(6) F 0.5144(2) -0.2254(2) 0.15553(17) 0.0343(8) Uani 1.00 1 d . . . F(7) F 0.5603(2) -0.1098(2) 0.26564(17) 0.0387(9) Uani 1.00 1 d . . . F(8) F 0.3994(2) -0.03073(19) 0.29667(18) 0.0330(8) Uani 1.00 1 d . . . F(9) F -0.3703(2) -0.27795(18) 0.31280(16) 0.0272(7) Uani 1.00 1 d . . . F(10) F -0.2439(2) -0.36032(17) 0.44116(16) 0.0272(7) Uani 1.00 1 d . . . F(11) F -0.0266(2) -0.33013(18) 0.50170(15) 0.0289(8) Uani 1.00 1 d . . . F(12) F 0.0665(2) -0.21319(19) 0.44597(17) 0.0319(8) Uani 1.00 1 d . . . F(13) F -0.3999(2) 0.06120(19) 0.19681(16) 0.0313(8) Uani 1.00 1 d . . . F(14) F -0.5569(2) 0.1427(2) 0.22973(18) 0.0373(9) Uani 1.00 1 d . . . F(15) F -0.5061(2) 0.2512(2) 0.34824(17) 0.0345(8) Uani 1.00 1 d . . . F(16) F -0.2926(2) 0.27351(18) 0.43668(16) 0.0302(8) Uani 1.00 1 d . . . O(1) O -0.0097(2) 0.09148(19) 0.13989(17) 0.0175(8) Uani 1.00 1 d . . . O(2) O 0.1001(2) 0.12573(19) 0.26261(17) 0.0184(8) Uani 1.00 1 d . . . O(3) O 0.0722(2) -0.06361(19) 0.16203(17) 0.0180(8) Uani 1.00 1 d . . . O(4) O 0.1857(2) -0.0289(2) 0.28349(18) 0.0187(8) Uani 1.00 1 d . . . O(5) O -0.1028(2) -0.10617(19) 0.23647(17) 0.0188(8) Uani 1.00 1 d . . . O(6) O 0.0109(2) -0.07396(19) 0.35816(16) 0.0166(7) Uani 1.00 1 d . . . O(7) O -0.1846(2) 0.0503(2) 0.21447(17) 0.0190(8) Uani 1.00 1 d . . . O(8) O -0.0718(2) 0.08183(19) 0.33720(17) 0.0188(8) Uani 1.00 1 d . . . O(9) O -0.1796(2) -0.0406(2) 0.06608(19) 0.0233(9) Uani 1.00 1 d . . . O(10) O 0.1763(2) 0.0562(2) 0.43504(18) 0.0213(8) Uani 1.00 1 d . . . C(1) C 0.0596(3) 0.1345(2) 0.1879(2) 0.0171(11) Uani 1.00 1 d . . . C(2) C 0.1041(3) 0.2023(2) 0.1534(2) 0.0172(11) Uani 1.00 1 d . . . C(3) C 0.0445(3) 0.2399(2) 0.0831(2) 0.0194(11) Uani 1.00 1 d . . . C(4) C 0.0924(4) 0.3005(3) 0.0535(2) 0.0223(12) Uani 1.00 1 d . . . C(5) C 0.1999(4) 0.3219(2) 0.0898(2) 0.0208(12) Uani 1.00 1 d . . . C(6) C 0.2593(3) 0.2836(2) 0.1591(2) 0.0179(11) Uani 1.00 1 d . . . C(7) C 0.2128(3) 0.2255(2) 0.1912(2) 0.0175(11) Uani 1.00 1 d . . . C(8) C 0.1653(3) -0.0611(2) 0.2155(2) 0.0170(11) Uani 1.00 1 d . . . C(9) C 0.2596(3) -0.1018(2) 0.1981(2) 0.0187(11) Uani 1.00 1 d . . . C(10) C 0.2374(4) -0.1593(2) 0.1388(2) 0.0210(12) Uani 1.00 1 d . . . C(11) C 0.3236(4) -0.1998(2) 0.1260(2) 0.0227(12) Uani 1.00 1 d . . . C(12) C 0.4317(4) -0.1851(3) 0.1685(2) 0.0241(12) Uani 1.00 1 d . . . C(13) C 0.4536(4) -0.1265(3) 0.2248(2) 0.0250(13) Uani 1.00 1 d . . . C(14) C 0.3699(4) -0.0852(3) 0.2404(2) 0.0219(12) Uani 1.00 1 d . . . C(15) C -0.0604(3) -0.1167(2) 0.3106(2) 0.0177(11) Uani 1.00 1 d . . . C(16) C -0.1039(3) -0.1837(2) 0.3448(2) 0.0170(11) Uani 1.00 1 d . . . C(17) C -0.2153(3) -0.2035(2) 0.3116(2) 0.0181(11) Uani 1.00 1 d . . . C(18) C -0.2620(3) -0.2614(2) 0.3437(2) 0.0193(11) Uani 1.00 1 d . . . C(19) C -0.1992(4) -0.3045(2) 0.4088(2) 0.0210(12) Uani 1.00 1 d . . . C(20) C -0.0891(4) -0.2875(2) 0.4400(2) 0.0206(11) Uani 1.00 1 d . . . C(21) C -0.0417(3) -0.2267(2) 0.4103(2) 0.0212(12) Uani 1.00 1 d . . . C(22) C -0.1642(3) 0.0824(2) 0.2830(2) 0.0177(11) Uani 1.00 1 d . . . C(23) C -0.2575(3) 0.1247(2) 0.2996(2) 0.0182(11) Uani 1.00 1 d . . . C(24) C -0.3679(4) 0.1135(2) 0.2561(2) 0.0214(12) Uani 1.00 1 d . . . C(25) C -0.4512(4) 0.1556(3) 0.2724(2) 0.0259(13) Uani 1.00 1 d . . . C(26) C -0.4256(4) 0.2098(3) 0.3327(2) 0.0265(13) Uani 1.00 1 d . . . C(27) C -0.3163(4) 0.2210(2) 0.3767(2) 0.0222(12) Uani 1.00 1 d . . . C(28) C -0.2326(4) 0.1787(2) 0.3620(2) 0.0210(12) Uani 1.00 1 d . . . C(29) C -0.1517(4) -0.0440(3) -0.0080(2) 0.0290(14) Uani 1.00 1 d . . . C(30) C -0.2570(4) -0.0700(3) -0.0704(2) 0.0285(13) Uani 1.00 1 d . . . C(31) C -0.3451(4) -0.0328(3) -0.0415(3) 0.0327(15) Uani 1.00 1 d . . . C(32) C -0.2984(3) -0.0438(3) 0.0489(2) 0.0220(12) Uani 1.00 1 d . . . C(33) C 0.2938(3) 0.0693(3) 0.4507(2) 0.0232(12) Uani 1.00 1 d . . . C(34) C 0.3370(4) 0.0827(3) 0.5400(2) 0.0319(14) Uani 1.00 1 d . . . C(35) C 0.2656(4) 0.0294(3) 0.5718(2) 0.0319(15) Uani 1.00 1 d . . . C(36) C 0.1551(4) 0.0329(3) 0.5093(2) 0.0279(14) Uani 1.00 1 d . . . H(1) H 0.2548 0.2009 0.2394 0.020 Uiso 1.00 1 c R . . H(2) H 0.1633 -0.1701 0.1077 0.025 Uiso 1.00 1 c R . . H(3) H -0.2594 -0.1763 0.2659 0.021 Uiso 1.00 1 c R . . H(4) H -0.1580 0.1861 0.3941 0.026 Uiso 1.00 1 c R . . H(5) H -0.1296 0.0056 -0.0211 0.035 Uiso 1.00 1 c R . . H(6) H -0.0936 -0.0801 -0.0038 0.035 Uiso 1.00 1 c R . . H(7) H -0.2599 -0.0518 -0.1222 0.034 Uiso 1.00 1 c R . . H(8) H -0.2635 -0.1248 -0.0714 0.034 Uiso 1.00 1 c R . . H(9) H -0.3535 0.0206 -0.0553 0.037 Uiso 1.00 1 c R . . H(10) H -0.4144 -0.0583 -0.0624 0.037 Uiso 1.00 1 c R . . H(11) H -0.3232 -0.0036 0.0763 0.025 Uiso 1.00 1 c R . . H(12) H -0.3204 -0.0925 0.0643 0.025 Uiso 1.00 1 c R . . H(13) H 0.3065 0.1134 0.4223 0.028 Uiso 1.00 1 c R . . H(14) H 0.3282 0.0253 0.4359 0.028 Uiso 1.00 1 c R . . H(15) H 0.3275 0.1352 0.5528 0.036 Uiso 1.00 1 c R . . H(16) H 0.4130 0.0691 0.5605 0.036 Uiso 1.00 1 c R . . H(17) H 0.2608 0.0472 0.6219 0.039 Uiso 1.00 1 c R . . H(18) H 0.2942 -0.0219 0.5775 0.039 Uiso 1.00 1 c R . . H(19) H 0.1090 0.0697 0.5238 0.034 Uiso 1.00 1 c R . . H(20) H 0.1205 -0.0165 0.5029 0.034 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.01267(19) 0.0189(2) 0.01115(19) -0.00078(13) 0.00276(14) -0.00121(13) Ru(2) 0.01275(19) 0.0182(2) 0.01130(19) -0.00047(13) 0.00275(13) -0.00117(13) F(1) 0.0189(14) 0.0402(19) 0.0279(14) -0.0028(12) 0.0004(11) 0.0024(13) F(2) 0.0257(15) 0.0328(17) 0.0186(13) 0.0046(12) 0.0034(11) 0.0079(11) F(3) 0.0285(15) 0.0271(16) 0.0221(13) -0.0050(12) 0.0095(11) 0.0054(11) F(4) 0.0203(14) 0.0304(17) 0.0268(14) -0.0090(11) 0.0043(11) 0.0041(12) F(5) 0.0374(17) 0.0256(16) 0.0250(14) 0.0057(13) 0.0146(12) -0.0056(12) F(6) 0.0293(16) 0.049(2) 0.0270(14) 0.0201(14) 0.0123(12) 0.0017(13) F(7) 0.0173(15) 0.063(2) 0.0329(16) 0.0084(14) 0.0027(12) -0.0093(15) F(8) 0.0221(15) 0.042(2) 0.0324(16) 0.0014(13) 0.0044(12) -0.0178(13) F(9) 0.0204(14) 0.0335(17) 0.0261(14) -0.0092(12) 0.0048(11) 0.0029(12) F(10) 0.0316(16) 0.0277(17) 0.0233(13) -0.0061(12) 0.0096(12) 0.0041(11) F(11) 0.0303(16) 0.0345(18) 0.0191(13) 0.0053(13) 0.0030(11) 0.0108(12) F(12) 0.0179(14) 0.0414(19) 0.0315(15) -0.0016(12) 0.0003(11) 0.0075(13) F(13) 0.0227(15) 0.0391(19) 0.0290(15) 0.0007(13) 0.0031(12) -0.0127(13) F(14) 0.0167(15) 0.054(2) 0.0384(17) 0.0063(13) 0.0038(12) -0.0067(15) F(15) 0.0316(17) 0.044(2) 0.0315(15) 0.0197(14) 0.0146(13) 0.0035(14) F(16) 0.0401(18) 0.0302(17) 0.0228(14) 0.0043(13) 0.0134(12) -0.0065(12) O(1) 0.0174(16) 0.0186(17) 0.0160(14) 0.0002(12) 0.0043(12) -0.0010(12) O(2) 0.0190(16) 0.0236(18) 0.0110(14) -0.0006(12) 0.0023(12) -0.0001(12) O(3) 0.0163(15) 0.0234(18) 0.0137(14) 0.0040(12) 0.0040(12) -0.0008(12) O(4) 0.0147(16) 0.0273(19) 0.0148(15) 0.0021(12) 0.0053(12) -0.0014(12) O(5) 0.0186(16) 0.0246(18) 0.0109(14) -0.0005(13) 0.0010(12) 0.0014(12) O(6) 0.0145(15) 0.0216(17) 0.0110(13) -0.0002(12) -0.0002(11) -0.0014(12) O(7) 0.0152(15) 0.0265(18) 0.0151(14) 0.0025(13) 0.0041(12) -0.0010(13) O(8) 0.0139(15) 0.0226(18) 0.0184(15) 0.0026(12) 0.0028(12) 0.0004(13) O(9) 0.0186(17) 0.031(2) 0.0207(16) -0.0053(14) 0.0073(13) -0.0046(14) O(10) 0.0191(16) 0.0248(19) 0.0192(15) -0.0034(13) 0.0043(12) -0.0017(13) C(1) 0.013(2) 0.018(2) 0.022(2) -0.0004(16) 0.0077(17) -0.0008(17) C(2) 0.016(2) 0.021(2) 0.015(2) -0.0010(17) 0.0060(16) -0.0051(17) C(3) 0.015(2) 0.027(2) 0.013(2) 0.0024(18) 0.0010(16) -0.0040(18) C(4) 0.025(2) 0.025(2) 0.019(2) 0.0059(19) 0.0088(18) 0.0026(19) C(5) 0.026(2) 0.019(2) 0.021(2) -0.0003(18) 0.0125(18) 0.0020(18) C(6) 0.019(2) 0.020(2) 0.016(2) -0.0029(17) 0.0074(17) -0.0015(17) C(7) 0.017(2) 0.019(2) 0.015(2) 0.0002(17) 0.0035(16) -0.0016(17) C(8) 0.017(2) 0.020(2) 0.015(2) -0.0033(17) 0.0059(16) -0.0014(17) C(9) 0.015(2) 0.024(2) 0.017(2) 0.0019(17) 0.0045(16) 0.0008(18) C(10) 0.023(2) 0.023(2) 0.017(2) 0.0004(19) 0.0065(18) 0.0006(18) C(11) 0.029(2) 0.024(2) 0.015(2) 0.004(2) 0.0066(18) 0.0008(18) C(12) 0.025(2) 0.033(2) 0.015(2) 0.013(2) 0.0074(18) 0.0066(19) C(13) 0.019(2) 0.037(3) 0.017(2) 0.005(2) 0.0018(18) 0.003(2) C(14) 0.024(2) 0.027(2) 0.013(2) 0.0005(19) 0.0029(17) -0.0022(18) C(15) 0.010(2) 0.022(2) 0.020(2) 0.0033(16) 0.0026(16) 0.0001(18) C(16) 0.018(2) 0.019(2) 0.0140(19) 0.0030(17) 0.0043(16) -0.0012(17) C(17) 0.014(2) 0.023(2) 0.017(2) -0.0005(17) 0.0036(16) 0.0009(17) C(18) 0.016(2) 0.022(2) 0.020(2) -0.0026(17) 0.0067(17) -0.0040(18) C(19) 0.030(2) 0.017(2) 0.018(2) -0.0001(19) 0.0116(19) 0.0002(18) C(20) 0.022(2) 0.026(2) 0.013(2) 0.0057(19) 0.0033(17) 0.0028(18) C(21) 0.018(2) 0.025(2) 0.020(2) 0.0012(18) 0.0054(17) -0.0027(19) C(22) 0.017(2) 0.019(2) 0.018(2) -0.0019(17) 0.0071(17) -0.0012(17) C(23) 0.020(2) 0.020(2) 0.017(2) 0.0026(17) 0.0084(17) 0.0036(17) C(24) 0.023(2) 0.023(2) 0.019(2) 0.0011(19) 0.0064(18) -0.0008(18) C(25) 0.015(2) 0.036(3) 0.026(2) 0.006(2) 0.0054(18) 0.004(2) C(26) 0.028(2) 0.033(3) 0.024(2) 0.013(2) 0.015(2) 0.007(2) C(27) 0.027(2) 0.023(2) 0.018(2) 0.0027(19) 0.0089(18) -0.0003(18) C(28) 0.023(2) 0.025(2) 0.018(2) 0.0010(19) 0.0104(18) 0.0005(18) C(29) 0.028(2) 0.047(3) 0.012(2) -0.004(2) 0.0055(19) -0.007(2) C(30) 0.034(2) 0.032(3) 0.017(2) -0.001(2) 0.005(2) -0.003(2) C(31) 0.028(2) 0.034(3) 0.030(2) 0.001(2) -0.000(2) -0.005(2) C(32) 0.014(2) 0.033(2) 0.015(2) 0.0001(19) -0.0008(17) -0.0043(19) C(33) 0.017(2) 0.032(2) 0.020(2) -0.0064(19) 0.0064(18) -0.003(2) C(34) 0.027(2) 0.040(3) 0.024(2) -0.014(2) 0.000(2) -0.005(2) C(35) 0.036(3) 0.044(3) 0.016(2) -0.006(2) 0.008(2) -0.004(2) C(36) 0.024(2) 0.045(3) 0.016(2) -0.008(2) 0.0072(19) -0.006(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(2) 2.2774(4) yes . . Ru(1) O(1) 2.071(3) yes . . Ru(1) O(3) 2.075(3) yes . . Ru(1) O(5) 2.067(3) yes . . Ru(1) O(7) 2.062(3) yes . . Ru(1) O(9) 2.296(2) yes . . Ru(2) O(2) 2.067(3) yes . . Ru(2) O(4) 2.062(3) yes . . Ru(2) O(6) 2.072(3) yes . . Ru(2) O(8) 2.067(3) yes . . Ru(2) O(10) 2.301(2) yes . . F(1) C(3) 1.337(4) yes . . F(2) C(4) 1.340(5) yes . . F(3) C(5) 1.331(6) yes . . F(4) C(6) 1.355(5) yes . . F(5) C(11) 1.355(5) yes . . F(6) C(12) 1.334(6) yes . . F(7) C(13) 1.355(5) yes . . F(8) C(14) 1.332(5) yes . . F(9) C(18) 1.344(5) yes . . F(10) C(19) 1.329(6) yes . . F(11) C(20) 1.348(4) yes . . F(12) C(21) 1.343(5) yes . . F(13) C(24) 1.343(5) yes . . F(14) C(25) 1.339(5) yes . . F(15) C(26) 1.339(6) yes . . F(16) C(27) 1.351(5) yes . . O(1) C(1) 1.258(5) yes . . O(2) C(1) 1.262(5) yes . . O(3) C(8) 1.265(4) yes . . O(4) C(8) 1.268(5) yes . . O(5) C(15) 1.259(5) yes . . O(6) C(15) 1.265(5) yes . . O(7) C(22) 1.275(5) yes . . O(8) C(22) 1.264(4) yes . . O(9) C(29) 1.446(6) yes . . O(9) C(32) 1.443(5) yes . . O(10) C(33) 1.448(5) yes . . O(10) C(36) 1.462(6) yes . . C(1) C(2) 1.502(6) yes . . C(2) C(3) 1.396(5) yes . . C(2) C(7) 1.394(6) yes . . C(3) C(4) 1.386(7) yes . . C(4) C(5) 1.367(6) yes . . C(5) C(6) 1.386(5) yes . . C(6) C(7) 1.369(7) yes . . C(8) C(9) 1.496(7) yes . . C(9) C(10) 1.403(6) yes . . C(9) C(14) 1.397(6) yes . . C(10) C(11) 1.370(7) yes . . C(11) C(12) 1.370(6) yes . . C(12) C(13) 1.381(7) yes . . C(13) C(14) 1.373(7) yes . . C(15) C(16) 1.483(6) yes . . C(16) C(17) 1.396(6) yes . . C(16) C(21) 1.394(5) yes . . C(17) C(18) 1.367(7) yes . . C(18) C(19) 1.391(6) yes . . C(19) C(20) 1.367(6) yes . . C(20) C(21) 1.387(7) yes . . C(22) C(23) 1.491(7) yes . . C(23) C(24) 1.388(6) yes . . C(23) C(28) 1.399(6) yes . . C(24) C(25) 1.381(7) yes . . C(25) C(26) 1.375(7) yes . . C(26) C(27) 1.378(6) yes . . C(27) C(28) 1.376(7) yes . . C(29) C(30) 1.514(6) yes . . C(30) C(31) 1.504(8) yes . . C(31) C(32) 1.524(6) yes . . C(33) C(34) 1.511(6) yes . . C(34) C(35) 1.511(8) yes . . C(35) C(36) 1.494(6) yes . . C(7) H(1) 0.950 no . . C(10) H(2) 0.950 no . . C(17) H(3) 0.950 no . . C(28) H(4) 0.950 no . . C(29) H(5) 0.950 no . . C(29) H(6) 0.950 no . . C(30) H(7) 0.950 no . . C(30) H(8) 0.950 no . . C(31) H(9) 0.950 no . . C(31) H(10) 0.950 no . . C(32) H(11) 0.950 no . . C(32) H(12) 0.950 no . . C(33) H(13) 0.950 no . . C(33) H(14) 0.950 no . . C(34) H(15) 0.950 no . . C(34) H(16) 0.950 no . . C(35) H(17) 0.950 no . . C(35) H(18) 0.950 no . . C(36) H(19) 0.950 no . . C(36) H(20) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(2) Ru(1) O(1) 89.81(7) yes . . . Ru(2) Ru(1) O(3) 90.24(7) yes . . . Ru(2) Ru(1) O(5) 89.63(7) yes . . . Ru(2) Ru(1) O(7) 88.97(7) yes . . . Ru(2) Ru(1) O(9) 177.46(9) yes . . . O(1) Ru(1) O(3) 87.10(13) yes . . . O(1) Ru(1) O(5) 179.12(11) yes . . . O(1) Ru(1) O(7) 92.28(13) yes . . . O(1) Ru(1) O(9) 91.58(11) yes . . . O(3) Ru(1) O(5) 92.22(13) yes . . . O(3) Ru(1) O(7) 179.00(12) yes . . . O(3) Ru(1) O(9) 91.96(11) yes . . . O(5) Ru(1) O(7) 88.38(13) yes . . . O(5) Ru(1) O(9) 89.01(11) yes . . . O(7) Ru(1) O(9) 88.84(11) yes . . . Ru(1) Ru(2) O(2) 89.60(7) yes . . . Ru(1) Ru(2) O(4) 89.22(7) yes . . . Ru(1) Ru(2) O(6) 89.64(7) yes . . . Ru(1) Ru(2) O(8) 90.49(7) yes . . . Ru(1) Ru(2) O(10) 178.32(9) yes . . . O(2) Ru(2) O(4) 87.81(13) yes . . . O(2) Ru(2) O(6) 178.94(11) yes . . . O(2) Ru(2) O(8) 91.41(13) yes . . . O(2) Ru(2) O(10) 91.02(11) yes . . . O(4) Ru(2) O(6) 92.92(13) yes . . . O(4) Ru(2) O(8) 179.18(13) yes . . . O(4) Ru(2) O(10) 89.24(12) yes . . . O(6) Ru(2) O(8) 87.85(13) yes . . . O(6) Ru(2) O(10) 89.76(11) yes . . . O(8) Ru(2) O(10) 91.05(11) yes . . . Ru(1) O(1) C(1) 116.5(2) yes . . . Ru(2) O(2) C(1) 116.8(2) yes . . . Ru(1) O(3) C(8) 116.4(3) yes . . . Ru(2) O(4) C(8) 118.0(2) yes . . . Ru(1) O(5) C(15) 117.4(2) yes . . . Ru(2) O(6) C(15) 117.0(2) yes . . . Ru(1) O(7) C(22) 118.3(2) yes . . . Ru(2) O(8) C(22) 116.7(3) yes . . . Ru(1) O(9) C(29) 124.4(2) yes . . . Ru(1) O(9) C(32) 124.7(2) yes . . . C(29) O(9) C(32) 109.6(3) yes . . . Ru(2) O(10) C(33) 123.8(2) yes . . . Ru(2) O(10) C(36) 122.2(2) yes . . . C(33) O(10) C(36) 109.3(3) yes . . . O(1) C(1) O(2) 127.1(4) yes . . . O(1) C(1) C(2) 117.6(3) yes . . . O(2) C(1) C(2) 115.3(3) yes . . . C(1) C(2) C(3) 123.3(3) yes . . . C(1) C(2) C(7) 118.1(3) yes . . . C(3) C(2) C(7) 118.5(4) yes . . . F(1) C(3) C(2) 122.6(4) yes . . . F(1) C(3) C(4) 117.3(3) yes . . . C(2) C(3) C(4) 120.1(3) yes . . . F(2) C(4) C(3) 119.6(3) yes . . . F(2) C(4) C(5) 119.2(4) yes . . . C(3) C(4) C(5) 121.2(4) yes . . . F(3) C(5) C(4) 119.9(3) yes . . . F(3) C(5) C(6) 121.6(4) yes . . . C(4) C(5) C(6) 118.5(4) yes . . . F(4) C(6) C(5) 118.9(4) yes . . . F(4) C(6) C(7) 119.6(3) yes . . . C(5) C(6) C(7) 121.6(4) yes . . . C(2) C(7) C(6) 120.1(3) yes . . . O(3) C(8) O(4) 126.1(4) yes . . . O(3) C(8) C(9) 117.1(3) yes . . . O(4) C(8) C(9) 116.8(3) yes . . . C(8) C(9) C(10) 119.4(3) yes . . . C(8) C(9) C(14) 121.8(4) yes . . . C(10) C(9) C(14) 118.8(4) yes . . . C(9) C(10) C(11) 119.4(4) yes . . . F(5) C(11) C(10) 119.1(4) yes . . . F(5) C(11) C(12) 118.9(4) yes . . . C(10) C(11) C(12) 122.1(4) yes . . . F(6) C(12) C(11) 121.2(4) yes . . . F(6) C(12) C(13) 120.4(4) yes . . . C(11) C(12) C(13) 118.4(4) yes . . . F(7) C(13) C(12) 119.1(4) yes . . . F(7) C(13) C(14) 119.4(4) yes . . . C(12) C(13) C(14) 121.6(4) yes . . . F(8) C(14) C(9) 123.3(4) yes . . . F(8) C(14) C(13) 117.0(4) yes . . . C(9) C(14) C(13) 119.7(4) yes . . . O(5) C(15) O(6) 126.3(4) yes . . . O(5) C(15) C(16) 115.8(3) yes . . . O(6) C(15) C(16) 117.9(3) yes . . . C(15) C(16) C(17) 118.4(3) yes . . . C(15) C(16) C(21) 124.2(3) yes . . . C(17) C(16) C(21) 117.3(4) yes . . . C(16) C(17) C(18) 121.1(3) yes . . . F(9) C(18) C(17) 120.4(3) yes . . . F(9) C(18) C(19) 118.4(4) yes . . . C(17) C(18) C(19) 121.2(4) yes . . . F(10) C(19) C(18) 121.8(4) yes . . . F(10) C(19) C(20) 119.9(3) yes . . . C(18) C(19) C(20) 118.3(4) yes . . . F(11) C(20) C(19) 118.9(4) yes . . . F(11) C(20) C(21) 119.9(4) yes . . . C(19) C(20) C(21) 121.1(4) yes . . . F(12) C(21) C(16) 122.2(4) yes . . . F(12) C(21) C(20) 117.0(3) yes . . . C(16) C(21) C(20) 120.8(4) yes . . . O(7) C(22) O(8) 125.5(4) yes . . . O(7) C(22) C(23) 116.8(3) yes . . . O(8) C(22) C(23) 117.7(3) yes . . . C(22) C(23) C(24) 123.4(4) yes . . . C(22) C(23) C(28) 118.4(3) yes . . . C(24) C(23) C(28) 118.2(4) yes . . . F(13) C(24) C(23) 122.4(4) yes . . . F(13) C(24) C(25) 116.4(3) yes . . . C(23) C(24) C(25) 121.2(4) yes . . . F(14) C(25) C(24) 119.6(4) yes . . . F(14) C(25) C(26) 120.3(4) yes . . . C(24) C(25) C(26) 120.1(4) yes . . . F(15) C(26) C(25) 120.2(4) yes . . . F(15) C(26) C(27) 120.6(4) yes . . . C(25) C(26) C(27) 119.2(5) yes . . . F(16) C(27) C(26) 118.5(4) yes . . . F(16) C(27) C(28) 120.1(3) yes . . . C(26) C(27) C(28) 121.4(4) yes . . . C(23) C(28) C(27) 119.8(4) yes . . . O(9) C(29) C(30) 105.0(4) yes . . . C(29) C(30) C(31) 102.2(4) yes . . . C(30) C(31) C(32) 101.7(4) yes . . . O(9) C(32) C(31) 105.3(4) yes . . . O(10) C(33) C(34) 104.3(4) yes . . . C(33) C(34) C(35) 102.7(4) yes . . . C(34) C(35) C(36) 103.7(4) yes . . . O(10) C(36) C(35) 106.2(4) yes . . . C(2) C(7) H(1) 119.9 no . . . C(6) C(7) H(1) 119.9 no . . . C(9) C(10) H(2) 120.3 no . . . C(11) C(10) H(2) 120.3 no . . . C(16) C(17) H(3) 119.4 no . . . C(18) C(17) H(3) 119.4 no . . . C(23) C(28) H(4) 120.1 no . . . C(27) C(28) H(4) 120.1 no . . . O(9) C(29) H(5) 110.6 no . . . O(9) C(29) H(6) 110.6 no . . . C(30) C(29) H(5) 110.6 no . . . C(30) C(29) H(6) 110.6 no . . . H(5) C(29) H(6) 109.5 no . . . C(29) C(30) H(7) 111.3 no . . . C(29) C(30) H(8) 111.3 no . . . C(31) C(30) H(7) 111.3 no . . . C(31) C(30) H(8) 111.3 no . . . H(7) C(30) H(8) 109.5 no . . . C(30) C(31) H(9) 111.4 no . . . C(30) C(31) H(10) 111.4 no . . . C(32) C(31) H(9) 111.4 no . . . C(32) C(31) H(10) 111.4 no . . . H(9) C(31) H(10) 109.5 no . . . O(9) C(32) H(11) 110.5 no . . . O(9) C(32) H(12) 110.5 no . . . C(31) C(32) H(11) 110.5 no . . . C(31) C(32) H(12) 110.5 no . . . H(11) C(32) H(12) 109.5 no . . . O(10) C(33) H(13) 110.7 no . . . O(10) C(33) H(14) 110.7 no . . . C(34) C(33) H(13) 110.7 no . . . C(34) C(33) H(14) 110.7 no . . . H(13) C(33) H(14) 109.5 no . . . C(33) C(34) H(15) 111.1 no . . . C(33) C(34) H(16) 111.1 no . . . C(35) C(34) H(15) 111.1 no . . . C(35) C(34) H(16) 111.1 no . . . H(15) C(34) H(16) 109.5 no . . . C(34) C(35) H(17) 110.9 no . . . C(34) C(35) H(18) 110.9 no . . . C(36) C(35) H(17) 110.9 no . . . C(36) C(35) H(18) 110.9 no . . . H(17) C(35) H(18) 109.5 no . . . O(10) C(36) H(19) 110.3 no . . . O(10) C(36) H(20) 110.3 no . . . C(35) C(36) H(19) 110.3 no . . . C(35) C(36) H(20) 110.3 no . . . H(19) C(36) H(20) 109.5 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) F(5) 3.151(3) ? . 3_555 F(1) F(9) 2.917(4) ? . 2_455 F(1) F(10) 2.943(4) ? . 2_455 F(1) C(10) 3.465(4) ? . 3_555 F(1) C(18) 3.436(6) ? . 2_455 F(1) C(19) 3.429(6) ? . 2_455 F(2) F(15) 2.791(4) ? . 4_554 F(2) F(16) 3.242(4) ? . 4_554 F(2) C(26) 3.020(6) ? . 4_554 F(2) C(27) 3.261(6) ? . 4_554 F(2) C(33) 3.320(5) ? . 4_454 F(2) C(34) 3.215(6) ? . 4_454 F(3) F(12) 2.874(4) ? . 2_555 F(3) F(16) 3.313(4) ? . 4_554 F(3) O(4) 3.097(4) ? . 2_555 F(3) O(6) 3.102(3) ? . 2_555 F(3) O(10) 3.227(4) ? . 2_555 F(3) C(27) 3.482(5) ? . 4_554 F(3) C(33) 3.340(6) ? . 2_555 F(3) C(35) 3.443(6) ? . 2_555 F(3) C(36) 3.324(6) ? . 2_555 F(4) F(12) 2.866(4) ? . 2_555 F(4) F(14) 2.957(4) ? . 1_655 F(4) F(15) 2.833(3) ? . 1_655 F(4) O(3) 3.302(4) ? . 2_555 F(4) O(4) 3.006(4) ? . 2_555 F(4) O(5) 3.263(4) ? . 2_555 F(4) O(6) 2.934(4) ? . 2_555 F(4) C(8) 2.899(5) ? . 2_555 F(4) C(9) 3.239(5) ? . 2_555 F(4) C(10) 3.593(6) ? . 2_555 F(4) C(15) 2.843(5) ? . 2_555 F(4) C(16) 3.299(5) ? . 2_555 F(4) C(21) 3.338(6) ? . 2_555 F(4) C(25) 3.447(5) ? . 1_655 F(4) C(26) 3.403(5) ? . 1_655 F(5) F(1) 3.151(3) ? . 3_555 F(5) F(10) 2.952(3) ? . 4_544 F(5) F(11) 3.164(4) ? . 4_544 F(5) O(2) 3.475(3) ? . 2_545 F(5) O(10) 3.250(4) ? . 2_545 F(5) C(19) 3.013(5) ? . 4_544 F(5) C(20) 3.101(6) ? . 4_544 F(5) C(33) 3.220(6) ? . 2_545 F(5) C(34) 3.527(6) ? . 2_545 F(6) F(9) 2.848(3) ? . 1_655 F(6) F(11) 2.758(4) ? . 4_544 F(6) O(2) 3.470(4) ? . 2_545 F(6) O(8) 3.402(4) ? . 2_545 F(6) C(28) 3.315(6) ? . 2_545 F(7) F(9) 3.075(4) ? . 1_655 F(7) F(13) 3.287(4) ? . 1_655 F(7) C(17) 3.157(5) ? . 1_655 F(7) C(18) 3.455(5) ? . 1_655 F(7) C(34) 3.290(5) ? . 3_656 F(7) C(35) 3.331(5) ? . 3_656 F(8) F(14) 3.325(4) ? . 1_655 F(9) F(1) 2.917(4) ? . 2_445 F(9) F(6) 2.848(3) ? . 1_455 F(9) F(7) 3.075(4) ? . 1_455 F(9) O(1) 2.975(4) ? . 2_445 F(9) O(2) 3.264(4) ? . 2_445 F(9) O(7) 3.118(4) ? . 2_445 F(9) O(8) 3.485(4) ? . 2_445 F(9) C(1) 2.832(5) ? . 2_445 F(9) C(2) 3.210(5) ? . 2_445 F(9) C(3) 3.277(6) ? . 2_445 F(9) C(12) 3.378(5) ? . 1_455 F(9) C(13) 3.481(5) ? . 1_455 F(9) C(22) 3.045(5) ? . 2_445 F(9) C(23) 3.355(6) ? . 2_445 F(10) F(1) 2.943(4) ? . 2_445 F(10) F(5) 2.952(3) ? . 4_445 F(10) O(1) 3.124(4) ? . 2_445 F(10) O(7) 3.024(4) ? . 2_445 F(10) O(9) 3.253(4) ? . 2_445 F(10) C(10) 3.558(5) ? . 4_445 F(10) C(11) 3.259(5) ? . 4_445 F(10) C(31) 3.468(6) ? . 2_445 F(10) C(32) 3.210(6) ? . 2_445 F(11) F(5) 3.164(4) ? . 4_445 F(11) F(6) 2.758(4) ? . 4_445 F(11) C(11) 3.335(6) ? . 4_445 F(11) C(12) 3.135(5) ? . 4_445 F(11) C(31) 3.538(7) ? . 4_545 F(11) C(32) 3.511(5) ? . 4_545 F(12) F(3) 2.874(4) ? . 2_545 F(12) F(4) 2.866(4) ? . 2_545 F(12) F(16) 3.153(3) ? . 3_556 F(12) C(5) 3.263(6) ? . 2_545 F(12) C(6) 3.275(6) ? . 2_545 F(12) C(28) 3.436(4) ? . 3_556 F(13) F(7) 3.287(4) ? . 1_455 F(13) C(19) 3.434(6) ? . 2_455 F(13) C(20) 3.521(5) ? . 2_455 F(13) C(31) 3.570(5) ? . 3_455 F(14) F(4) 2.957(4) ? . 1_455 F(14) F(8) 3.325(4) ? . 1_455 F(14) C(6) 3.336(5) ? . 1_455 F(14) C(7) 3.132(5) ? . 1_455 F(14) C(30) 3.307(5) ? . 3_455 F(15) F(2) 2.791(4) ? . 4_455 F(15) F(4) 2.833(3) ? . 1_455 F(15) O(3) 3.298(4) ? . 2_455 F(15) O(5) 3.379(4) ? . 2_455 F(15) C(4) 3.545(5) ? . 4_455 F(15) C(10) 3.381(6) ? . 2_455 F(16) F(2) 3.242(4) ? . 4_455 F(16) F(3) 3.313(4) ? . 4_455 F(16) F(12) 3.153(3) ? . 3_556 F(16) O(5) 3.583(4) ? . 2_455 F(16) O(9) 3.228(4) ? . 2_455 F(16) C(4) 3.124(6) ? . 4_455 F(16) C(5) 3.176(5) ? . 4_455 F(16) C(29) 3.541(6) ? . 2_455 F(16) C(30) 3.507(6) ? . 2_455 F(16) C(32) 3.343(6) ? . 2_455 O(1) F(9) 2.975(4) ? . 2_455 O(1) F(10) 3.124(4) ? . 2_455 O(2) F(5) 3.475(3) ? . 2_555 O(2) F(6) 3.470(4) ? . 2_555 O(2) F(9) 3.264(4) ? . 2_455 O(2) C(11) 3.561(5) ? . 2_555 O(2) C(12) 3.549(6) ? . 2_555 O(3) F(4) 3.302(4) ? . 2_545 O(3) F(15) 3.298(4) ? . 2_445 O(4) F(3) 3.097(4) ? . 2_545 O(4) F(4) 3.006(4) ? . 2_545 O(4) C(5) 3.423(5) ? . 2_545 O(4) C(6) 3.401(5) ? . 2_545 O(5) F(4) 3.263(4) ? . 2_545 O(5) F(15) 3.379(4) ? . 2_445 O(5) F(16) 3.583(4) ? . 2_445 O(5) C(26) 3.459(6) ? . 2_445 O(5) C(27) 3.558(5) ? . 2_445 O(6) F(3) 3.102(3) ? . 2_545 O(6) F(4) 2.934(4) ? . 2_545 O(7) F(9) 3.118(4) ? . 2_455 O(7) F(10) 3.024(4) ? . 2_455 O(7) C(18) 3.414(5) ? . 2_455 O(7) C(19) 3.346(5) ? . 2_455 O(8) F(6) 3.402(4) ? . 2_555 O(8) F(9) 3.485(4) ? . 2_455 O(9) F(10) 3.253(4) ? . 2_455 O(9) F(16) 3.228(4) ? . 2_445 O(10) F(3) 3.227(4) ? . 2_545 O(10) F(5) 3.250(4) ? . 2_555 C(1) F(9) 2.832(5) ? . 2_455 C(2) F(9) 3.210(5) ? . 2_455 C(2) C(30) 3.577(7) ? . 3_555 C(3) F(9) 3.277(6) ? . 2_455 C(4) F(15) 3.545(5) ? . 4_554 C(4) F(16) 3.124(6) ? . 4_554 C(5) F(12) 3.263(6) ? . 2_555 C(5) F(16) 3.176(5) ? . 4_554 C(5) O(4) 3.423(5) ? . 2_555 C(6) F(12) 3.275(6) ? . 2_555 C(6) F(14) 3.336(5) ? . 1_655 C(6) O(4) 3.401(5) ? . 2_555 C(6) C(8) 3.415(6) ? . 2_555 C(6) C(9) 3.257(6) ? . 2_555 C(6) C(14) 3.558(7) ? . 2_555 C(7) F(14) 3.132(5) ? . 1_655 C(7) C(9) 3.518(6) ? . 2_555 C(7) C(10) 3.478(6) ? . 2_555 C(7) C(30) 3.568(7) ? . 3_555 C(8) F(4) 2.899(5) ? . 2_545 C(8) C(6) 3.415(6) ? . 2_545 C(9) F(4) 3.239(5) ? . 2_545 C(9) C(6) 3.257(6) ? . 2_545 C(9) C(7) 3.518(6) ? . 2_545 C(10) F(1) 3.465(4) ? . 3_555 C(10) F(4) 3.593(6) ? . 2_545 C(10) F(10) 3.558(5) ? . 4_544 C(10) F(15) 3.381(6) ? . 2_445 C(10) C(7) 3.478(6) ? . 2_545 C(11) F(10) 3.259(5) ? . 4_544 C(11) F(11) 3.335(6) ? . 4_544 C(11) O(2) 3.561(5) ? . 2_545 C(12) F(9) 3.378(5) ? . 1_655 C(12) F(11) 3.135(5) ? . 4_544 C(12) O(2) 3.549(6) ? . 2_545 C(13) F(9) 3.481(5) ? . 1_655 C(14) C(6) 3.558(7) ? . 2_545 C(15) F(4) 2.843(5) ? . 2_545 C(16) F(4) 3.299(5) ? . 2_545 C(17) F(7) 3.157(5) ? . 1_455 C(17) C(23) 3.508(6) ? . 2_445 C(17) C(28) 3.551(6) ? . 2_445 C(18) F(1) 3.436(6) ? . 2_445 C(18) F(7) 3.455(5) ? . 1_455 C(18) O(7) 3.414(5) ? . 2_445 C(18) C(22) 3.438(6) ? . 2_445 C(18) C(23) 3.257(6) ? . 2_445 C(18) C(24) 3.490(7) ? . 2_445 C(19) F(1) 3.429(6) ? . 2_445 C(19) F(5) 3.013(5) ? . 4_445 C(19) F(13) 3.434(6) ? . 2_445 C(19) O(7) 3.346(5) ? . 2_445 C(19) C(24) 3.546(7) ? . 2_445 C(20) F(5) 3.101(6) ? . 4_445 C(20) F(13) 3.521(5) ? . 2_445 C(21) F(4) 3.338(6) ? . 2_545 C(22) F(9) 3.045(5) ? . 2_455 C(22) C(18) 3.438(6) ? . 2_455 C(23) F(9) 3.355(6) ? . 2_455 C(23) C(17) 3.508(6) ? . 2_455 C(23) C(18) 3.257(6) ? . 2_455 C(23) C(35) 3.510(7) ? . 3_556 C(24) C(18) 3.490(7) ? . 2_455 C(24) C(19) 3.546(7) ? . 2_455 C(25) F(4) 3.447(5) ? . 1_455 C(26) F(2) 3.020(6) ? . 4_455 C(26) F(4) 3.403(5) ? . 1_455 C(26) O(5) 3.459(6) ? . 2_455 C(27) F(2) 3.261(6) ? . 4_455 C(27) F(3) 3.482(5) ? . 4_455 C(27) O(5) 3.558(5) ? . 2_455 C(28) F(6) 3.315(6) ? . 2_555 C(28) F(12) 3.436(4) ? . 3_556 C(28) C(17) 3.551(6) ? . 2_455 C(29) F(16) 3.541(6) ? . 2_445 C(30) F(14) 3.307(5) ? . 3_455 C(30) F(16) 3.507(6) ? . 2_445 C(30) C(2) 3.577(7) ? . 3_555 C(30) C(7) 3.568(7) ? . 3_555 C(31) F(10) 3.468(6) ? . 2_455 C(31) F(11) 3.538(7) ? . 4_444 C(31) F(13) 3.570(5) ? . 3_455 C(32) F(10) 3.210(6) ? . 2_455 C(32) F(11) 3.511(5) ? . 4_444 C(32) F(16) 3.343(6) ? . 2_445 C(33) F(2) 3.320(5) ? . 4_555 C(33) F(3) 3.340(6) ? . 2_545 C(33) F(5) 3.220(6) ? . 2_555 C(34) F(2) 3.215(6) ? . 4_555 C(34) F(5) 3.527(6) ? . 2_555 C(34) F(7) 3.290(5) ? . 3_656 C(35) F(3) 3.443(6) ? . 2_545 C(35) F(7) 3.331(5) ? . 3_656 C(35) C(23) 3.510(7) ? . 3_556 C(36) F(3) 3.324(6) ? . 2_545 F(1) H(2) 2.717 ? . 3_555 F(1) H(6) 3.328 ? . 3_555 F(1) H(15) 2.882 ? . 4_454 F(2) H(13) 2.877 ? . 4_454 F(2) H(14) 3.427 ? . 4_454 F(2) H(15) 3.189 ? . 4_454 F(2) H(16) 2.786 ? . 4_454 F(3) H(14) 2.725 ? . 2_555 F(3) H(18) 2.859 ? . 2_555 F(3) H(20) 2.908 ? . 2_555 F(5) H(13) 2.654 ? . 2_545 F(5) H(15) 2.943 ? . 2_545 F(6) H(3) 3.049 ? . 1_655 F(6) H(4) 2.713 ? . 2_545 F(7) H(3) 2.556 ? . 1_655 F(7) H(15) 3.096 ? . 3_656 F(7) H(16) 3.044 ? . 3_656 F(7) H(17) 2.734 ? . 3_656 F(8) H(7) 3.351 ? . 3_555 F(8) H(16) 2.956 ? . 3_656 F(9) H(15) 3.338 ? . 3_556 F(10) H(2) 3.501 ? . 4_445 F(10) H(5) 3.356 ? . 2_445 F(10) H(9) 2.874 ? . 2_445 F(10) H(11) 2.665 ? . 2_445 F(11) H(4) 3.521 ? . 3_556 F(11) H(9) 3.272 ? . 2_445 F(11) H(10) 2.823 ? . 4_545 F(11) H(11) 3.590 ? . 2_445 F(11) H(12) 2.842 ? . 4_545 F(12) H(4) 2.728 ? . 3_556 F(12) H(19) 3.475 ? . 3_556 F(13) H(10) 2.779 ? . 3_455 F(14) H(1) 2.641 ? . 1_455 F(14) H(7) 2.958 ? . 3_455 F(14) H(8) 3.022 ? . 3_455 F(14) H(10) 3.196 ? . 3_455 F(15) H(1) 3.172 ? . 1_455 F(15) H(2) 2.710 ? . 2_455 F(16) H(6) 3.299 ? . 2_455 F(16) H(8) 2.855 ? . 2_455 F(16) H(12) 2.724 ? . 2_455 O(1) H(5) 3.534 ? . 3_555 O(1) H(6) 3.055 ? . 3_555 O(1) H(7) 3.588 ? . 3_555 O(3) H(5) 2.953 ? . 3_555 O(3) H(7) 3.335 ? . 3_555 O(4) H(7) 3.525 ? . 3_555 O(6) H(17) 3.594 ? . 3_556 O(6) H(19) 2.916 ? . 3_556 O(8) H(17) 3.501 ? . 3_556 O(8) H(20) 3.248 ? . 3_556 C(1) H(6) 3.509 ? . 3_555 C(1) H(7) 3.402 ? . 3_555 C(2) H(6) 3.336 ? . 3_555 C(2) H(7) 3.406 ? . 3_555 C(2) H(8) 3.113 ? . 3_555 C(3) H(6) 3.234 ? . 3_555 C(3) H(8) 3.469 ? . 3_555 C(3) H(15) 3.407 ? . 4_454 C(4) H(15) 3.532 ? . 4_454 C(4) H(16) 3.228 ? . 4_454 C(5) H(8) 3.537 ? . 3_555 C(5) H(14) 3.546 ? . 2_555 C(6) H(8) 3.153 ? . 3_555 C(7) H(7) 3.355 ? . 3_555 C(7) H(8) 2.943 ? . 3_555 C(8) H(5) 3.434 ? . 3_555 C(8) H(7) 3.017 ? . 3_555 C(9) H(5) 3.462 ? . 3_555 C(9) H(7) 2.968 ? . 3_555 C(9) H(9) 3.383 ? . 3_555 C(10) H(1) 3.205 ? . 2_545 C(10) H(5) 3.385 ? . 3_555 C(10) H(9) 3.369 ? . 3_555 C(11) H(1) 3.303 ? . 2_545 C(11) H(9) 3.399 ? . 3_555 C(12) H(9) 3.435 ? . 3_555 C(13) H(3) 3.590 ? . 1_655 C(13) H(9) 3.390 ? . 3_555 C(14) H(7) 3.176 ? . 3_555 C(14) H(9) 3.377 ? . 3_555 C(15) H(17) 3.332 ? . 3_556 C(15) H(19) 3.247 ? . 3_556 C(16) H(17) 3.248 ? . 3_556 C(16) H(19) 3.045 ? . 3_556 C(17) H(15) 3.332 ? . 3_556 C(17) H(17) 3.064 ? . 3_556 C(18) H(15) 3.106 ? . 3_556 C(19) H(11) 3.455 ? . 2_445 C(19) H(15) 3.508 ? . 3_556 C(20) H(10) 3.472 ? . 4_545 C(21) H(19) 3.163 ? . 3_556 C(22) H(17) 3.245 ? . 3_556 C(22) H(18) 3.496 ? . 3_556 C(23) H(17) 3.279 ? . 3_556 C(23) H(18) 2.935 ? . 3_556 C(24) H(17) 3.515 ? . 3_556 C(24) H(18) 3.197 ? . 3_556 C(27) H(3) 3.430 ? . 2_455 C(27) H(18) 3.525 ? . 3_556 C(28) H(3) 3.341 ? . 2_455 C(28) H(18) 3.094 ? . 3_556 C(29) H(5) 3.506 ? . 3_555 C(36) H(20) 3.444 ? . 3_556 H(1) F(14) 2.641 ? . 1_655 H(1) F(15) 3.172 ? . 1_655 H(1) C(10) 3.205 ? . 2_555 H(1) C(11) 3.303 ? . 2_555 H(1) H(2) 3.396 ? . 2_555 H(1) H(7) 3.307 ? . 3_555 H(1) H(8) 3.256 ? . 3_555 H(2) F(1) 2.717 ? . 3_555 H(2) F(10) 3.501 ? . 4_544 H(2) F(15) 2.710 ? . 2_445 H(2) H(1) 3.396 ? . 2_545 H(2) H(5) 3.188 ? . 3_555 H(3) F(6) 3.049 ? . 1_455 H(3) F(7) 2.556 ? . 1_455 H(3) C(13) 3.590 ? . 1_455 H(3) C(27) 3.430 ? . 2_445 H(3) C(28) 3.341 ? . 2_445 H(3) H(4) 3.581 ? . 2_445 H(3) H(17) 2.976 ? . 3_556 H(4) F(6) 2.713 ? . 2_555 H(4) F(11) 3.521 ? . 3_556 H(4) F(12) 2.728 ? . 3_556 H(4) H(3) 3.581 ? . 2_455 H(4) H(18) 3.434 ? . 3_556 H(4) H(20) 3.398 ? . 3_556 H(5) F(10) 3.356 ? . 2_455 H(5) O(1) 3.534 ? . 3_555 H(5) O(3) 2.953 ? . 3_555 H(5) C(8) 3.434 ? . 3_555 H(5) C(9) 3.462 ? . 3_555 H(5) C(10) 3.385 ? . 3_555 H(5) C(29) 3.506 ? . 3_555 H(5) H(2) 3.188 ? . 3_555 H(5) H(5) 3.145 ? . 3_555 H(5) H(6) 3.015 ? . 3_555 H(6) F(1) 3.328 ? . 3_555 H(6) F(16) 3.299 ? . 2_445 H(6) O(1) 3.055 ? . 3_555 H(6) C(1) 3.509 ? . 3_555 H(6) C(2) 3.336 ? . 3_555 H(6) C(3) 3.234 ? . 3_555 H(6) H(5) 3.015 ? . 3_555 H(7) F(8) 3.351 ? . 3_555 H(7) F(14) 2.958 ? . 3_455 H(7) O(1) 3.588 ? . 3_555 H(7) O(3) 3.335 ? . 3_555 H(7) O(4) 3.525 ? . 3_555 H(7) C(1) 3.402 ? . 3_555 H(7) C(2) 3.406 ? . 3_555 H(7) C(7) 3.355 ? . 3_555 H(7) C(8) 3.017 ? . 3_555 H(7) C(9) 2.968 ? . 3_555 H(7) C(14) 3.176 ? . 3_555 H(7) H(1) 3.307 ? . 3_555 H(8) F(14) 3.022 ? . 3_455 H(8) F(16) 2.855 ? . 2_445 H(8) C(2) 3.113 ? . 3_555 H(8) C(3) 3.469 ? . 3_555 H(8) C(5) 3.537 ? . 3_555 H(8) C(6) 3.153 ? . 3_555 H(8) C(7) 2.943 ? . 3_555 H(8) H(1) 3.256 ? . 3_555 H(9) F(10) 2.874 ? . 2_455 H(9) F(11) 3.272 ? . 2_455 H(9) C(9) 3.383 ? . 3_555 H(9) C(10) 3.369 ? . 3_555 H(9) C(11) 3.399 ? . 3_555 H(9) C(12) 3.435 ? . 3_555 H(9) C(13) 3.390 ? . 3_555 H(9) C(14) 3.377 ? . 3_555 H(10) F(11) 2.823 ? . 4_444 H(10) F(13) 2.779 ? . 3_455 H(10) F(14) 3.196 ? . 3_455 H(10) C(20) 3.472 ? . 4_444 H(10) H(11) 3.429 ? . 3_455 H(11) F(10) 2.665 ? . 2_455 H(11) F(11) 3.590 ? . 2_455 H(11) C(19) 3.455 ? . 2_455 H(11) H(10) 3.429 ? . 3_455 H(12) F(11) 2.842 ? . 4_444 H(12) F(16) 2.724 ? . 2_445 H(13) F(2) 2.877 ? . 4_555 H(13) F(5) 2.654 ? . 2_555 H(14) F(2) 3.427 ? . 4_555 H(14) F(3) 2.725 ? . 2_545 H(14) C(5) 3.546 ? . 2_545 H(15) F(1) 2.882 ? . 4_555 H(15) F(2) 3.189 ? . 4_555 H(15) F(5) 2.943 ? . 2_555 H(15) F(7) 3.096 ? . 3_656 H(15) F(9) 3.338 ? . 3_556 H(15) C(3) 3.407 ? . 4_555 H(15) C(4) 3.532 ? . 4_555 H(15) C(17) 3.332 ? . 3_556 H(15) C(18) 3.106 ? . 3_556 H(15) C(19) 3.508 ? . 3_556 H(16) F(2) 2.786 ? . 4_555 H(16) F(7) 3.044 ? . 3_656 H(16) F(8) 2.956 ? . 3_656 H(16) C(4) 3.228 ? . 4_555 H(17) F(7) 2.734 ? . 3_656 H(17) O(6) 3.594 ? . 3_556 H(17) O(8) 3.501 ? . 3_556 H(17) C(15) 3.332 ? . 3_556 H(17) C(16) 3.248 ? . 3_556 H(17) C(17) 3.064 ? . 3_556 H(17) C(22) 3.245 ? . 3_556 H(17) C(23) 3.279 ? . 3_556 H(17) C(24) 3.515 ? . 3_556 H(17) H(3) 2.976 ? . 3_556 H(18) F(3) 2.859 ? . 2_545 H(18) C(22) 3.496 ? . 3_556 H(18) C(23) 2.935 ? . 3_556 H(18) C(24) 3.197 ? . 3_556 H(18) C(27) 3.525 ? . 3_556 H(18) C(28) 3.094 ? . 3_556 H(18) H(4) 3.434 ? . 3_556 H(19) F(12) 3.475 ? . 3_556 H(19) O(6) 2.916 ? . 3_556 H(19) C(15) 3.247 ? . 3_556 H(19) C(16) 3.045 ? . 3_556 H(19) C(21) 3.163 ? . 3_556 H(19) H(19) 3.567 ? . 3_556 H(19) H(20) 2.947 ? . 3_556 H(20) F(3) 2.908 ? . 2_545 H(20) O(8) 3.248 ? . 3_556 H(20) C(36) 3.444 ? . 3_556 H(20) H(4) 3.398 ? . 3_556 H(20) H(19) 2.947 ? . 3_556 H(20) H(20) 3.076 ? . 3_556 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC766136_r.cif' data___Ru2-234F3PhCO2 _database_code_depnum_ccdc_archive 'CCDC 766136' #TrackingRef 'CCDC766136_r.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H24 F12 O10 Ru2 ' _chemical_formula_moiety 'C36 H24 F12 O10 Ru2 ' _chemical_formula_weight 1046.70 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.1898(5) _cell_length_b 17.7022(9) _cell_length_c 11.4563(9) _cell_angle_alpha 90.0000 _cell_angle_beta 105.975(4) _cell_angle_gamma 90.0000 _cell_volume 1791.74(19) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5530 _cell_measurement_theta_min 3.3 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 103.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 1.940 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032.00 _exptl_absorpt_coefficient_mu 0.966 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.911 _exptl_absorpt_correction_T_max 0.964 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 14298 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.980 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 11 _diffrn_ambient_temperature 103.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4024 _reflns_number_gt 3316 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0218 _refine_ls_wR_factor_ref 0.0490 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4024 _refine_ls_number_parameters 283 _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.05 _refine_diff_density_min -0.49 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.60608(2) 0.527800(10) 0.559310(10) 0.01123(3) Uani 1.00 1 d . . . F(1) F 0.94888(12) 0.33442(7) 0.64340(10) 0.0215(3) Uani 1.00 1 d . . . F(2) F 1.10178(13) 0.21434(7) 0.60495(11) 0.0281(3) Uani 1.00 1 d . . . F(3) F 0.99648(13) 0.12625(7) 0.40859(11) 0.0263(3) Uani 1.00 1 d . . . F(4) F 0.59134(14) 0.74035(8) -0.09034(10) 0.0302(3) Uani 1.00 1 d . . . F(5) F 0.40627(14) 0.62007(8) -0.12901(10) 0.0313(3) Uani 1.00 1 d . . . F(6) F 0.38386(13) 0.53212(7) 0.05312(10) 0.0229(3) Uani 1.00 1 d . . . O(1) O 0.72825(14) 0.43238(7) 0.54302(11) 0.0155(3) Uani 1.00 1 d . . . O(2) O 0.51883(14) 0.37748(8) 0.42464(11) 0.0152(3) Uani 1.00 1 d . . . O(3) O 0.64923(13) 0.57412(8) 0.40607(11) 0.0144(3) Uani 1.00 1 d . . . O(4) O 0.43827(14) 0.51961(8) 0.29021(11) 0.0151(3) Uani 1.00 1 d . . . O(5) O 0.83272(14) 0.57646(8) 0.68204(11) 0.0157(3) Uani 1.00 1 d . . . C(1) C 0.6584(2) 0.37825(11) 0.47874(16) 0.0142(4) Uani 1.00 1 d . . . C(2) C 0.7476(2) 0.31065(11) 0.46320(16) 0.0144(4) Uani 1.00 1 d . . . C(3) C 0.8877(2) 0.29275(11) 0.54392(17) 0.0159(4) Uani 1.00 1 d . . . C(4) C 0.9684(2) 0.23094(12) 0.52487(18) 0.0188(4) Uani 1.00 1 d . . . C(5) C 0.9127(2) 0.18586(12) 0.42406(18) 0.0193(5) Uani 1.00 1 d . . . C(6) C 0.7757(2) 0.20127(12) 0.34210(17) 0.0188(5) Uani 1.00 1 d . . . C(7) C 0.6940(2) 0.26321(12) 0.36306(17) 0.0166(4) Uani 1.00 1 d . . . C(8) C 0.5526(2) 0.56186(11) 0.30505(16) 0.0137(4) Uani 1.00 1 d . . . C(9) C 0.57238(19) 0.60376(11) 0.19689(16) 0.0134(4) Uani 1.00 1 d . . . C(10) C 0.6727(2) 0.66432(11) 0.21374(17) 0.0158(4) Uani 1.00 1 d . . . C(11) C 0.6822(2) 0.71101(12) 0.11887(17) 0.0195(5) Uani 1.00 1 d . . . C(12) C 0.5910(2) 0.69541(13) 0.00467(18) 0.0212(5) Uani 1.00 1 d . . . C(13) C 0.4938(2) 0.63444(13) -0.01608(17) 0.0204(5) Uani 1.00 1 d . . . C(14) C 0.4833(2) 0.58938(12) 0.07952(17) 0.0170(4) Uani 1.00 1 d . . . C(15) C 0.8889(2) 0.54018(13) 0.80038(17) 0.0220(5) Uani 1.00 1 d . . . C(16) C 1.0605(2) 0.54311(13) 0.82912(19) 0.0247(5) Uani 1.00 1 d . . . C(17) C 1.0837(2) 0.53664(14) 0.7033(2) 0.0293(6) Uani 1.00 1 d . . . C(18) C 0.9578(2) 0.58624(15) 0.62997(19) 0.0288(5) Uani 1.00 1 d . . . H(1) H 0.7379 0.1702 0.2727 0.022 Uiso 1.00 1 c R . . H(2) H 0.5984 0.2737 0.3076 0.020 Uiso 1.00 1 c R . . H(3) H 0.7368 0.6740 0.2928 0.019 Uiso 1.00 1 c R . . H(4) H 0.7500 0.7527 0.1325 0.024 Uiso 1.00 1 c R . . H(5) H 0.8550 0.4893 0.7969 0.025 Uiso 1.00 1 c R . . H(6) H 0.8554 0.5668 0.8602 0.025 Uiso 1.00 1 c R . . H(7) H 1.1063 0.5022 0.8795 0.028 Uiso 1.00 1 c R . . H(8) H 1.0993 0.5894 0.8670 0.027 Uiso 1.00 1 c R . . H(9) H 1.0727 0.4860 0.6750 0.035 Uiso 1.00 1 c R . . H(10) H 1.1803 0.5552 0.7019 0.035 Uiso 1.00 1 c R . . H(11) H 0.9295 0.5710 0.5473 0.034 Uiso 1.00 1 c R . . H(12) H 0.9891 0.6376 0.6355 0.035 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.01025(8) 0.01234(8) 0.01034(8) -0.00081(6) 0.00155(5) 0.00033(6) F(1) 0.0186(5) 0.0203(6) 0.0207(5) 0.0014(4) -0.0029(4) -0.0065(4) F(2) 0.0174(6) 0.0227(6) 0.0365(6) 0.0058(5) -0.0056(5) -0.0050(5) F(3) 0.0231(6) 0.0186(6) 0.0357(6) 0.0059(5) 0.0056(5) -0.0067(5) F(4) 0.0333(7) 0.0357(8) 0.0212(6) -0.0078(5) 0.0067(5) 0.0136(5) F(5) 0.0313(6) 0.0459(8) 0.0121(5) -0.0151(6) -0.0019(4) 0.0051(5) F(6) 0.0229(6) 0.0282(7) 0.0150(5) -0.0129(5) 0.0009(4) -0.0004(5) O(1) 0.0125(6) 0.0147(7) 0.0178(6) 0.0001(5) 0.0013(5) -0.0008(5) O(2) 0.0126(6) 0.0161(7) 0.0160(6) -0.0001(5) 0.0025(5) -0.0018(5) O(3) 0.0137(6) 0.0169(7) 0.0120(6) -0.0021(5) 0.0022(4) 0.0006(5) O(4) 0.0140(6) 0.0187(7) 0.0120(6) -0.0039(5) 0.0027(4) 0.0016(5) O(5) 0.0122(6) 0.0192(7) 0.0144(6) -0.0014(5) 0.0015(4) 0.0025(5) C(1) 0.0167(9) 0.0149(9) 0.0111(8) -0.0005(7) 0.0040(6) 0.0028(7) C(2) 0.0144(8) 0.0143(9) 0.0154(8) -0.0024(7) 0.0055(7) 0.0010(7) C(3) 0.0164(9) 0.0151(10) 0.0158(8) -0.0037(7) 0.0036(7) -0.0010(7) C(4) 0.0129(9) 0.0181(10) 0.0225(9) -0.0006(7) 0.0000(7) 0.0020(8) C(5) 0.0191(10) 0.0143(10) 0.0262(10) 0.0016(7) 0.0088(8) -0.0007(8) C(6) 0.0192(9) 0.0185(10) 0.0188(9) -0.0025(7) 0.0056(7) -0.0019(8) C(7) 0.0152(9) 0.0189(10) 0.0149(8) -0.0014(7) 0.0031(7) 0.0008(7) C(8) 0.0130(8) 0.0135(9) 0.0144(8) 0.0028(7) 0.0033(7) 0.0003(7) C(9) 0.0107(8) 0.0150(9) 0.0148(8) 0.0015(7) 0.0041(6) 0.0010(7) C(10) 0.0139(8) 0.0195(10) 0.0142(8) -0.0007(7) 0.0039(7) -0.0006(7) C(11) 0.0198(10) 0.0180(10) 0.0218(9) -0.0036(7) 0.0073(8) 0.0015(8) C(12) 0.0212(10) 0.0257(11) 0.0184(9) -0.0015(8) 0.0083(7) 0.0066(8) C(13) 0.0190(9) 0.0287(11) 0.0122(8) -0.0029(8) 0.0020(7) 0.0015(8) C(14) 0.0143(9) 0.0187(10) 0.0179(9) -0.0025(7) 0.0042(7) -0.0000(7) C(15) 0.0193(9) 0.0283(12) 0.0153(9) -0.0055(8) -0.0007(7) 0.0052(8) C(16) 0.0172(10) 0.0264(12) 0.0243(10) -0.0054(8) -0.0048(8) 0.0056(8) C(17) 0.0179(10) 0.0315(13) 0.0374(12) -0.0017(9) 0.0058(9) -0.0130(10) C(18) 0.0157(9) 0.0498(15) 0.0204(10) -0.0095(10) 0.0039(8) 0.0062(10) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2712(2) yes . 3_666 Ru(1) O(1) 2.0649(12) yes . . Ru(1) O(2) 2.0686(14) yes . 3_666 Ru(1) O(3) 2.0724(13) yes . . Ru(1) O(4) 2.0565(13) yes . 3_666 Ru(1) O(5) 2.3334(11) yes . . F(1) C(3) 1.344(2) yes . . F(2) C(4) 1.346(2) yes . . F(3) C(5) 1.346(2) yes . . F(4) C(12) 1.349(2) yes . . F(5) C(13) 1.346(2) yes . . F(6) C(14) 1.342(2) yes . . O(1) C(1) 1.270(2) yes . . O(2) C(1) 1.262(2) yes . . O(3) C(8) 1.2684(19) yes . . O(4) C(8) 1.263(2) yes . . O(5) C(15) 1.460(2) yes . . O(5) C(18) 1.444(2) yes . . C(1) C(2) 1.489(2) yes . . C(2) C(3) 1.399(2) yes . . C(2) C(7) 1.398(2) yes . . C(3) C(4) 1.373(2) yes . . C(4) C(5) 1.381(2) yes . . C(5) C(6) 1.375(2) yes . . C(6) C(7) 1.387(3) yes . . C(8) C(9) 1.497(2) yes . . C(9) C(10) 1.392(2) yes . . C(9) C(14) 1.392(2) yes . . C(10) C(11) 1.387(2) yes . . C(11) C(12) 1.374(2) yes . . C(12) C(13) 1.379(3) yes . . C(13) C(14) 1.380(2) yes . . C(15) C(16) 1.520(2) yes . . C(16) C(17) 1.519(3) yes . . C(17) C(18) 1.510(3) yes . . C(6) H(1) 0.950 no . . C(7) H(2) 0.950 no . . C(10) H(3) 0.950 no . . C(11) H(4) 0.950 no . . C(15) H(5) 0.950 no . . C(15) H(6) 0.950 no . . C(16) H(7) 0.950 no . . C(16) H(8) 0.950 no . . C(17) H(9) 0.950 no . . C(17) H(10) 0.950 no . . C(18) H(11) 0.950 no . . C(18) H(12) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 89.43(3) yes 3_666 . . Ru(1) Ru(1) O(2) 89.91(3) yes 3_666 . 3_666 Ru(1) Ru(1) O(3) 89.86(3) yes 3_666 . . Ru(1) Ru(1) O(4) 89.38(3) yes 3_666 . 3_666 Ru(1) Ru(1) O(5) 175.86(3) yes 3_666 . . O(1) Ru(1) O(2) 179.24(5) yes . . 3_666 O(1) Ru(1) O(3) 90.66(5) yes . . . O(1) Ru(1) O(4) 88.86(5) yes . . 3_666 O(1) Ru(1) O(5) 86.51(4) yes . . . O(2) Ru(1) O(3) 89.70(5) yes 3_666 . . O(2) Ru(1) O(4) 90.77(5) yes 3_666 . 3_666 O(2) Ru(1) O(5) 94.15(4) yes 3_666 . . O(3) Ru(1) O(4) 179.10(5) yes . . 3_666 O(3) Ru(1) O(5) 90.99(4) yes . . . O(4) Ru(1) O(5) 89.74(4) yes 3_666 . . Ru(1) O(1) C(1) 117.97(11) yes . . . Ru(1) O(2) C(1) 117.49(12) yes 3_666 . . Ru(1) O(3) C(8) 117.14(12) yes . . . Ru(1) O(4) C(8) 118.59(10) yes 3_666 . . Ru(1) O(5) C(15) 115.21(11) yes . . . Ru(1) O(5) C(18) 118.39(10) yes . . . C(15) O(5) C(18) 108.55(13) yes . . . O(1) C(1) O(2) 125.20(17) yes . . . O(1) C(1) C(2) 117.95(14) yes . . . O(2) C(1) C(2) 116.84(15) yes . . . C(1) C(2) C(3) 122.68(16) yes . . . C(1) C(2) C(7) 119.97(15) yes . . . C(3) C(2) C(7) 117.33(17) yes . . . F(1) C(3) C(2) 122.02(17) yes . . . F(1) C(3) C(4) 117.01(14) yes . . . C(2) C(3) C(4) 120.97(17) yes . . . F(2) C(4) C(3) 119.75(16) yes . . . F(2) C(4) C(5) 120.15(18) yes . . . C(3) C(4) C(5) 120.09(16) yes . . . F(3) C(5) C(4) 117.98(15) yes . . . F(3) C(5) C(6) 121.00(17) yes . . . C(4) C(5) C(6) 121.03(19) yes . . . C(5) C(6) C(7) 118.45(17) yes . . . C(2) C(7) C(6) 122.12(16) yes . . . O(3) C(8) O(4) 124.87(17) yes . . . O(3) C(8) C(9) 117.16(16) yes . . . O(4) C(8) C(9) 117.90(14) yes . . . C(8) C(9) C(10) 119.54(15) yes . . . C(8) C(9) C(14) 122.41(16) yes . . . C(10) C(9) C(14) 117.75(17) yes . . . C(9) C(10) C(11) 122.15(16) yes . . . C(10) C(11) C(12) 118.23(19) yes . . . F(4) C(12) C(11) 120.90(19) yes . . . F(4) C(12) C(13) 117.89(16) yes . . . C(11) C(12) C(13) 121.2(2) yes . . . F(5) C(13) C(12) 120.06(18) yes . . . F(5) C(13) C(14) 119.98(18) yes . . . C(12) C(13) C(14) 119.94(16) yes . . . F(6) C(14) C(9) 122.59(17) yes . . . F(6) C(14) C(13) 116.73(15) yes . . . C(9) C(14) C(13) 120.68(18) yes . . . O(5) C(15) C(16) 105.46(16) yes . . . C(15) C(16) C(17) 101.56(15) yes . . . C(16) C(17) C(18) 101.40(18) yes . . . O(5) C(18) C(17) 106.01(18) yes . . . C(5) C(6) H(1) 120.8 no . . . C(7) C(6) H(1) 120.8 no . . . C(2) C(7) H(2) 118.9 no . . . C(6) C(7) H(2) 118.9 no . . . C(9) C(10) H(3) 118.9 no . . . C(11) C(10) H(3) 118.9 no . . . C(10) C(11) H(4) 120.9 no . . . C(12) C(11) H(4) 120.9 no . . . O(5) C(15) H(5) 110.5 no . . . O(5) C(15) H(6) 110.5 no . . . C(16) C(15) H(5) 110.5 no . . . C(16) C(15) H(6) 110.5 no . . . H(5) C(15) H(6) 109.5 no . . . C(15) C(16) H(7) 111.4 no . . . C(15) C(16) H(8) 111.4 no . . . C(17) C(16) H(7) 111.4 no . . . C(17) C(16) H(8) 111.4 no . . . H(7) C(16) H(8) 109.5 no . . . C(16) C(17) H(9) 111.5 no . . . C(16) C(17) H(10) 111.4 no . . . C(18) C(17) H(9) 111.5 no . . . C(18) C(17) H(10) 111.5 no . . . H(9) C(17) H(10) 109.5 no . . . O(5) C(18) H(11) 110.3 no . . . O(5) C(18) H(12) 110.3 no . . . C(17) C(18) H(11) 110.3 no . . . C(17) C(18) H(12) 110.3 no . . . H(11) C(18) H(12) 109.5 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) F(3) 3.0290(17) ? . 4_555 F(1) C(5) 3.342(2) ? . 4_555 F(1) C(6) 3.179(2) ? . 4_555 F(1) C(10) 3.412(2) ? . 3_766 F(2) F(4) 2.9074(18) ? . 2_745 F(2) O(5) 3.3862(18) ? . 2_746 F(2) C(10) 3.294(2) ? . 3_766 F(2) C(11) 3.499(2) ? . 3_766 F(2) C(12) 3.408(2) ? . 2_745 F(2) C(15) 3.262(2) ? . 2_746 F(2) C(16) 3.550(2) ? . 2_746 F(3) F(1) 3.0290(17) ? . 4_554 F(3) C(11) 3.403(2) ? . 2_745 F(3) C(15) 3.552(2) ? . 2_746 F(3) C(15) 3.243(2) ? . 4_554 F(3) C(16) 3.512(2) ? . 2_746 F(3) C(16) 3.234(2) ? . 4_554 F(4) F(2) 2.9074(18) ? . 2_755 F(4) O(2) 3.4028(19) ? . 2_655 F(4) O(3) 3.3292(19) ? . 4_564 F(4) C(7) 3.4829(19) ? . 3_665 F(4) C(10) 3.061(2) ? . 4_564 F(5) F(6) 3.2880(17) ? . 3_665 F(5) C(7) 3.309(2) ? . 3_665 F(5) C(16) 3.368(2) ? . 1_454 F(5) C(17) 3.395(2) ? . 1_454 F(6) F(5) 3.2880(17) ? . 3_665 F(6) F(6) 2.9599(18) ? . 3_665 F(6) C(13) 3.225(2) ? . 3_665 F(6) C(14) 3.073(2) ? . 3_665 F(6) C(16) 3.355(2) ? . 1_454 O(2) F(4) 3.4028(19) ? . 2_645 O(2) C(11) 3.441(2) ? . 2_645 O(2) C(12) 3.537(2) ? . 2_645 O(3) F(4) 3.3292(19) ? . 4_565 O(5) F(2) 3.3862(18) ? . 2_756 C(3) C(18) 3.483(3) ? . 3_766 C(5) F(1) 3.342(2) ? . 4_554 C(6) F(1) 3.179(2) ? . 4_554 C(6) C(9) 3.553(2) ? . 2_645 C(6) C(14) 3.402(3) ? . 2_645 C(7) F(4) 3.4829(19) ? . 3_665 C(7) F(5) 3.309(2) ? . 3_665 C(7) C(12) 3.575(3) ? . 2_645 C(7) C(13) 3.593(3) ? . 2_645 C(9) C(6) 3.553(2) ? . 2_655 C(10) F(1) 3.412(2) ? . 3_766 C(10) F(2) 3.294(2) ? . 3_766 C(10) F(4) 3.061(2) ? . 4_565 C(11) F(2) 3.499(2) ? . 3_766 C(11) F(3) 3.403(2) ? . 2_755 C(11) O(2) 3.441(2) ? . 2_655 C(12) F(2) 3.408(2) ? . 2_755 C(12) O(2) 3.537(2) ? . 2_655 C(12) C(7) 3.575(3) ? . 2_655 C(13) F(6) 3.225(2) ? . 3_665 C(13) C(7) 3.593(3) ? . 2_655 C(14) F(6) 3.073(2) ? . 3_665 C(14) C(6) 3.402(3) ? . 2_655 C(15) F(2) 3.262(2) ? . 2_756 C(15) F(3) 3.552(2) ? . 2_756 C(15) F(3) 3.243(2) ? . 4_555 C(16) F(2) 3.550(2) ? . 2_756 C(16) F(3) 3.512(2) ? . 2_756 C(16) F(3) 3.234(2) ? . 4_555 C(16) F(5) 3.368(2) ? . 1_656 C(16) F(6) 3.355(2) ? . 1_656 C(17) F(5) 3.395(2) ? . 1_656 C(18) C(3) 3.483(3) ? . 3_766 F(1) H(1) 2.747 ? . 4_555 F(1) H(3) 2.782 ? . 3_766 F(1) H(4) 3.566 ? . 3_766 F(1) H(11) 3.188 ? . 3_766 F(1) H(12) 3.433 ? . 3_766 F(2) H(3) 2.555 ? . 3_766 F(2) H(4) 3.429 ? . 2_745 F(2) H(4) 2.998 ? . 3_766 F(2) H(6) 2.655 ? . 2_746 F(2) H(8) 2.955 ? . 2_746 F(2) H(12) 3.571 ? . 2_746 F(3) H(4) 3.356 ? . 2_745 F(3) H(5) 2.568 ? . 4_554 F(3) H(6) 2.827 ? . 2_746 F(3) H(7) 3.587 ? . 2_746 F(3) H(7) 2.546 ? . 4_554 F(3) H(8) 3.009 ? . 2_746 F(3) H(9) 3.554 ? . 4_554 F(4) H(1) 3.542 ? . 3_665 F(4) H(2) 2.628 ? . 3_665 F(4) H(3) 2.620 ? . 4_564 F(5) H(2) 2.770 ? . 3_665 F(5) H(7) 3.481 ? . 1_454 F(5) H(8) 2.861 ? . 1_454 F(5) H(10) 2.678 ? . 1_454 F(6) H(1) 3.526 ? . 2_655 F(6) H(7) 2.820 ? . 1_454 F(6) H(8) 3.057 ? . 1_454 O(1) H(1) 3.179 ? . 4_555 O(1) H(10) 3.151 ? . 3_766 O(1) H(11) 3.571 ? . 3_766 O(2) H(4) 3.244 ? . 2_645 O(3) H(9) 3.135 ? . 3_766 O(3) H(10) 3.208 ? . 3_766 O(4) H(1) 3.099 ? . 2_655 O(5) H(4) 3.133 ? . 4_565 C(1) H(1) 3.356 ? . 4_555 C(1) H(10) 3.092 ? . 3_766 C(2) H(1) 3.588 ? . 4_555 C(2) H(10) 3.217 ? . 3_766 C(2) H(12) 3.079 ? . 3_766 C(3) H(1) 3.344 ? . 4_555 C(3) H(3) 3.493 ? . 3_766 C(3) H(11) 3.270 ? . 3_766 C(3) H(12) 2.883 ? . 3_766 C(4) H(3) 3.380 ? . 3_766 C(4) H(4) 3.559 ? . 2_745 C(4) H(6) 3.410 ? . 2_746 C(4) H(8) 2.936 ? . 2_746 C(4) H(12) 3.057 ? . 3_766 C(5) H(4) 3.540 ? . 2_745 C(5) H(5) 3.405 ? . 4_554 C(5) H(6) 3.492 ? . 2_746 C(5) H(8) 2.967 ? . 2_746 C(5) H(12) 3.375 ? . 3_766 C(6) H(5) 3.520 ? . 4_554 C(6) H(12) 3.546 ? . 3_766 C(7) H(10) 3.563 ? . 3_766 C(7) H(12) 3.397 ? . 3_766 C(8) H(1) 3.208 ? . 2_655 C(8) H(9) 3.491 ? . 3_766 C(8) H(10) 3.230 ? . 3_766 C(9) H(1) 3.191 ? . 2_655 C(9) H(2) 3.388 ? . 2_655 C(9) H(9) 3.561 ? . 3_766 C(10) H(2) 3.112 ? . 2_655 C(10) H(9) 3.540 ? . 3_766 C(11) H(2) 3.129 ? . 2_655 C(12) H(2) 3.412 ? . 2_655 C(12) H(2) 3.563 ? . 3_665 C(13) H(2) 3.599 ? . 3_665 C(13) H(8) 3.592 ? . 1_454 C(14) H(1) 3.307 ? . 2_655 C(17) H(11) 3.420 ? . 3_766 C(18) H(4) 3.437 ? . 4_565 H(1) F(1) 2.747 ? . 4_554 H(1) F(4) 3.542 ? . 3_665 H(1) F(6) 3.526 ? . 2_645 H(1) O(1) 3.179 ? . 4_554 H(1) O(4) 3.099 ? . 2_645 H(1) C(1) 3.356 ? . 4_554 H(1) C(2) 3.588 ? . 4_554 H(1) C(3) 3.344 ? . 4_554 H(1) C(8) 3.208 ? . 2_645 H(1) C(9) 3.191 ? . 2_645 H(1) C(14) 3.307 ? . 2_645 H(1) H(5) 3.008 ? . 4_554 H(2) F(4) 2.628 ? . 3_665 H(2) F(5) 2.770 ? . 3_665 H(2) C(9) 3.388 ? . 2_645 H(2) C(10) 3.112 ? . 2_645 H(2) C(11) 3.129 ? . 2_645 H(2) C(12) 3.412 ? . 2_645 H(2) C(12) 3.563 ? . 3_665 H(2) C(13) 3.599 ? . 3_665 H(2) H(3) 3.461 ? . 2_645 H(2) H(4) 3.475 ? . 2_645 H(3) F(1) 2.782 ? . 3_766 H(3) F(2) 2.555 ? . 3_766 H(3) F(4) 2.620 ? . 4_565 H(3) C(3) 3.493 ? . 3_766 H(3) C(4) 3.380 ? . 3_766 H(3) H(2) 3.461 ? . 2_655 H(3) H(9) 3.296 ? . 3_766 H(4) F(1) 3.566 ? . 3_766 H(4) F(2) 3.429 ? . 2_755 H(4) F(2) 2.998 ? . 3_766 H(4) F(3) 3.356 ? . 2_755 H(4) O(2) 3.244 ? . 2_655 H(4) O(5) 3.133 ? . 4_564 H(4) C(4) 3.559 ? . 2_755 H(4) C(5) 3.540 ? . 2_755 H(4) C(18) 3.437 ? . 4_564 H(4) H(2) 3.475 ? . 2_655 H(4) H(12) 2.926 ? . 4_564 H(5) F(3) 2.568 ? . 4_555 H(5) C(5) 3.405 ? . 4_555 H(5) C(6) 3.520 ? . 4_555 H(5) H(1) 3.008 ? . 4_555 H(6) F(2) 2.655 ? . 2_756 H(6) F(3) 2.827 ? . 2_756 H(6) C(4) 3.410 ? . 2_756 H(6) C(5) 3.492 ? . 2_756 H(6) H(7) 3.151 ? . 3_767 H(7) F(3) 3.587 ? . 2_756 H(7) F(3) 2.546 ? . 4_555 H(7) F(5) 3.481 ? . 1_656 H(7) F(6) 2.820 ? . 1_656 H(7) H(6) 3.151 ? . 3_767 H(8) F(2) 2.955 ? . 2_756 H(8) F(3) 3.009 ? . 2_756 H(8) F(5) 2.861 ? . 1_656 H(8) F(6) 3.057 ? . 1_656 H(8) C(4) 2.936 ? . 2_756 H(8) C(5) 2.967 ? . 2_756 H(8) C(13) 3.592 ? . 1_656 H(9) F(3) 3.554 ? . 4_555 H(9) O(3) 3.135 ? . 3_766 H(9) C(8) 3.491 ? . 3_766 H(9) C(9) 3.561 ? . 3_766 H(9) C(10) 3.540 ? . 3_766 H(9) H(3) 3.296 ? . 3_766 H(9) H(11) 2.733 ? . 3_766 H(10) F(5) 2.678 ? . 1_656 H(10) O(1) 3.151 ? . 3_766 H(10) O(3) 3.208 ? . 3_766 H(10) C(1) 3.092 ? . 3_766 H(10) C(2) 3.217 ? . 3_766 H(10) C(7) 3.563 ? . 3_766 H(10) C(8) 3.230 ? . 3_766 H(10) H(11) 3.546 ? . 3_766 H(11) F(1) 3.188 ? . 3_766 H(11) O(1) 3.571 ? . 3_766 H(11) C(3) 3.270 ? . 3_766 H(11) C(17) 3.420 ? . 3_766 H(11) H(9) 2.733 ? . 3_766 H(11) H(10) 3.546 ? . 3_766 H(11) H(11) 3.154 ? . 3_766 H(12) F(1) 3.433 ? . 3_766 H(12) F(2) 3.571 ? . 2_756 H(12) C(2) 3.079 ? . 3_766 H(12) C(3) 2.883 ? . 3_766 H(12) C(4) 3.057 ? . 3_766 H(12) C(5) 3.375 ? . 3_766 H(12) C(6) 3.546 ? . 3_766 H(12) C(7) 3.397 ? . 3_766 H(12) H(4) 2.926 ? . 4_565 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC766137_r.cif' data_Ru2-2356F4PhCO2 _database_code_depnum_ccdc_archive 'CCDC 766137' #TrackingRef 'CCDC766137_r.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H20 F16 O10 Ru2 ' _chemical_formula_moiety 'C36 H20 F16 O10 Ru2 ' _chemical_formula_weight 1118.66 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 8.8140(17) _cell_length_b 16.926(3) _cell_length_c 13.077(3) _cell_angle_alpha 90.0000 _cell_angle_beta 109.572(2) _cell_angle_gamma 90.0000 _cell_volume 1838.2(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5773 _cell_measurement_theta_min 3.3 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 2.021 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1096.00 _exptl_absorpt_coefficient_mu 0.964 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.521 _exptl_absorpt_correction_T_max 0.926 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 13200 _diffrn_reflns_av_R_equivalents 0.097 _diffrn_reflns_theta_max 27.47 _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.981 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_ambient_temperature 93.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4129 _reflns_number_gt 3470 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0620 _refine_ls_wR_factor_ref 0.1644 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4129 _refine_ls_number_parameters 290 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1102P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 1.54 _refine_diff_density_min -1.53 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.87212(3) 0.989483(18) 0.44332(2) 0.01016(15) Uani 1.00 1 d . . . F(1) F 0.9497(2) 0.82626(13) 0.21071(18) 0.0181(5) Uani 1.00 1 d . . . F(2) F 1.0680(3) 0.71972(14) 0.11132(19) 0.0210(5) Uani 1.00 1 d . . . F(3) F 1.4760(2) 0.65639(15) 0.4399(2) 0.0241(5) Uani 1.00 1 d . . . F(4) F 1.3576(2) 0.76312(14) 0.54362(19) 0.0207(5) Uani 1.00 1 d . . . F(5) F 0.6843(2) 0.80994(15) 0.6293(2) 0.0234(5) Uani 1.00 1 d . . . F(6) F 0.6245(2) 0.73948(15) 0.7934(2) 0.0251(5) Uani 1.00 1 d . . . F(7) F 1.0318(3) 0.89012(16) 1.0424(2) 0.0258(5) Uani 1.00 1 d . . . F(8) F 1.0896(3) 0.96391(15) 0.88280(19) 0.0208(5) Uani 1.00 1 d . . . O(1) O 0.9461(3) 0.88332(15) 0.3970(2) 0.0136(5) Uani 1.00 1 d . . . O(2) O 1.2009(3) 0.90618(15) 0.5055(2) 0.0141(5) Uani 1.00 1 d . . . O(3) O 0.8135(3) 0.93518(16) 0.5664(2) 0.0142(5) Uani 1.00 1 d . . . O(4) O 1.0667(3) 0.95583(15) 0.6780(2) 0.0130(5) Uani 1.00 1 d . . . O(5) O 0.6184(3) 0.97887(19) 0.3174(2) 0.0207(6) Uani 1.00 1 d . . . C(1) C 1.0946(4) 0.8678(2) 0.4332(2) 0.0121(7) Uani 1.00 1 d . . . C(2) C 1.1521(4) 0.8007(2) 0.3806(3) 0.0134(7) Uani 1.00 1 d . . . C(3) C 1.0805(4) 0.7864(2) 0.2703(3) 0.0137(7) Uani 1.00 1 d . . . C(4) C 1.1443(4) 0.7312(2) 0.2176(3) 0.0147(7) Uani 1.00 1 d . . . C(5) C 1.2784(4) 0.6865(2) 0.2726(3) 0.0161(7) Uani 1.00 1 d . . . C(6) C 1.3468(4) 0.6997(2) 0.3825(3) 0.0176(7) Uani 1.00 1 d . . . C(7) C 1.2868(4) 0.7549(2) 0.4368(3) 0.0156(7) Uani 1.00 1 d . . . C(8) C 0.9246(4) 0.9310(2) 0.6571(3) 0.0122(7) Uani 1.00 1 d . . . C(9) C 0.8864(4) 0.8914(2) 0.7487(3) 0.0136(7) Uani 1.00 1 d . . . C(10) C 0.7674(4) 0.8333(2) 0.7299(3) 0.0168(7) Uani 1.00 1 d . . . C(11) C 0.7386(4) 0.7957(2) 0.8163(3) 0.0190(8) Uani 1.00 1 d . . . C(12) C 0.8246(5) 0.8138(2) 0.9220(3) 0.0182(8) Uani 1.00 1 d . . . C(13) C 0.9427(5) 0.8708(2) 0.9409(3) 0.0173(7) Uani 1.00 1 d . . . C(14) C 0.9728(4) 0.9090(2) 0.8566(3) 0.0157(7) Uani 1.00 1 d . . . C(15) C 0.5893(4) 0.9589(2) 0.2051(3) 0.0196(8) Uani 1.00 1 d . . . C(16) C 0.4073(5) 0.9623(3) 0.1548(3) 0.0264(9) Uani 1.00 1 d . . . C(17) C 0.3544(4) 0.9272(2) 0.2449(3) 0.0226(8) Uani 1.00 1 d . . . C(18) C 0.4775(5) 0.9601(3) 0.3469(3) 0.0255(9) Uani 1.00 1 d . . . H(1) H 1.3213 0.6485 0.2362 0.019 Uiso 1.00 1 c R . . H(2) H 0.8036 0.7879 0.9803 0.022 Uiso 1.00 1 c R . . H(3) H 0.6301 0.9053 0.1983 0.023 Uiso 1.00 1 c R . . H(4) H 0.6411 0.9975 0.1704 0.023 Uiso 1.00 1 c R . . H(5) H 0.3684 0.9301 0.0877 0.032 Uiso 1.00 1 c R . . H(6) H 0.3688 1.0173 0.1381 0.032 Uiso 1.00 1 c R . . H(7) H 0.2442 0.9445 0.2382 0.027 Uiso 1.00 1 c R . . H(8) H 0.3579 0.8687 0.2440 0.027 Uiso 1.00 1 c R . . H(9) H 0.4356 1.0081 0.3715 0.031 Uiso 1.00 1 c R . . H(10) H 0.5046 0.9204 0.4059 0.031 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0114(2) 0.0086(2) 0.0105(2) -0.00066(9) 0.00373(16) -0.00042(9) F(1) 0.0241(12) 0.0156(11) 0.0145(11) 0.0053(9) 0.0063(9) 0.0007(9) F(2) 0.0284(13) 0.0196(12) 0.0148(11) 0.0039(10) 0.0072(10) -0.0053(9) F(3) 0.0189(12) 0.0214(12) 0.0304(13) 0.0087(10) 0.0060(10) 0.0003(10) F(4) 0.0199(12) 0.0201(12) 0.0181(11) 0.0045(9) 0.0013(9) -0.0015(9) F(5) 0.0216(12) 0.0265(14) 0.0187(12) -0.0118(10) 0.0023(10) 0.0000(9) F(6) 0.0235(13) 0.0225(13) 0.0297(14) -0.0097(10) 0.0094(11) 0.0052(10) F(7) 0.0335(14) 0.0297(14) 0.0146(12) -0.0068(11) 0.0087(10) 0.0013(10) F(8) 0.0270(13) 0.0182(12) 0.0170(11) -0.0111(10) 0.0073(10) -0.0040(9) O(1) 0.0164(13) 0.0101(12) 0.0146(12) 0.0011(10) 0.0056(10) 0.0002(10) O(2) 0.0162(13) 0.0111(13) 0.0137(12) -0.0014(10) 0.0034(10) -0.0007(9) O(3) 0.0152(13) 0.0138(13) 0.0137(12) -0.0024(10) 0.0051(10) 0.0007(10) O(4) 0.0164(13) 0.0116(13) 0.0125(12) -0.0024(10) 0.0069(10) 0.0017(10) O(5) 0.0151(15) 0.0319(17) 0.0150(15) -0.0027(12) 0.0050(12) -0.0012(12) C(1) 0.0183(17) 0.0074(16) 0.0114(16) 0.0000(13) 0.0059(14) 0.0018(12) C(2) 0.0167(17) 0.0085(16) 0.0162(18) -0.0013(13) 0.0069(14) -0.0011(14) C(3) 0.0182(17) 0.0088(17) 0.0146(17) 0.0025(13) 0.0061(14) 0.0020(13) C(4) 0.0190(19) 0.0102(17) 0.0164(17) -0.0024(14) 0.0079(15) -0.0012(14) C(5) 0.0163(17) 0.0128(18) 0.023(2) -0.0012(14) 0.0111(15) -0.0031(14) C(6) 0.0129(17) 0.0132(18) 0.027(2) -0.0002(14) 0.0075(15) -0.0009(16) C(7) 0.0192(18) 0.0114(17) 0.0166(18) 0.0009(14) 0.0064(15) 0.0008(14) C(8) 0.0135(16) 0.0072(16) 0.0157(17) 0.0006(13) 0.0045(14) -0.0005(13) C(9) 0.0164(17) 0.0100(16) 0.0145(17) -0.0005(14) 0.0055(14) 0.0024(13) C(10) 0.0170(17) 0.0150(19) 0.0185(18) -0.0006(15) 0.0060(15) 0.0005(15) C(11) 0.0147(18) 0.0167(19) 0.027(2) -0.0010(15) 0.0083(16) 0.0037(16) C(12) 0.0214(19) 0.018(2) 0.0178(19) 0.0041(16) 0.0097(16) 0.0059(15) C(13) 0.0201(19) 0.017(2) 0.0152(18) 0.0007(15) 0.0064(15) -0.0002(14) C(14) 0.0166(18) 0.0095(17) 0.0213(19) 0.0004(14) 0.0069(15) 0.0002(14) C(15) 0.0186(19) 0.027(2) 0.0131(18) -0.0029(16) 0.0050(15) -0.0044(16) C(16) 0.024(2) 0.032(2) 0.020(2) -0.0065(19) 0.0022(18) -0.0010(18) C(17) 0.0162(19) 0.023(2) 0.029(2) -0.0029(16) 0.0076(17) -0.0020(17) C(18) 0.0142(19) 0.040(2) 0.023(2) -0.0044(18) 0.0070(17) -0.0014(19) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2731(3) yes . 3_776 Ru(1) O(1) 2.070(2) yes . . Ru(1) O(2) 2.067(2) yes . 3_776 Ru(1) O(3) 2.064(3) yes . . Ru(1) O(4) 2.059(3) yes . 3_776 Ru(1) O(5) 2.298(2) yes . . F(1) C(3) 1.338(4) yes . . F(2) C(4) 1.340(4) yes . . F(3) C(6) 1.351(4) yes . . F(4) C(7) 1.333(4) yes . . F(5) C(10) 1.334(4) yes . . F(6) C(11) 1.343(4) yes . . F(7) C(13) 1.337(4) yes . . F(8) C(14) 1.343(4) yes . . O(1) C(1) 1.261(4) yes . . O(2) C(1) 1.265(4) yes . . O(3) C(8) 1.262(3) yes . . O(4) C(8) 1.262(4) yes . . O(5) C(15) 1.444(5) yes . . O(5) C(18) 1.453(6) yes . . C(1) C(2) 1.501(5) yes . . C(2) C(3) 1.389(5) yes . . C(2) C(7) 1.403(5) yes . . C(3) C(4) 1.387(6) yes . . C(4) C(5) 1.385(5) yes . . C(5) C(6) 1.379(5) yes . . C(6) C(7) 1.380(6) yes . . C(8) C(9) 1.506(6) yes . . C(9) C(10) 1.398(5) yes . . C(9) C(14) 1.393(5) yes . . C(10) C(11) 1.391(6) yes . . C(11) C(12) 1.370(5) yes . . C(12) C(13) 1.380(5) yes . . C(13) C(14) 1.379(6) yes . . C(15) C(16) 1.517(5) yes . . C(16) C(17) 1.525(7) yes . . C(17) C(18) 1.516(5) yes . . C(5) H(1) 0.950 no . . C(12) H(2) 0.950 no . . C(15) H(3) 0.990 no . . C(15) H(4) 0.990 no . . C(16) H(5) 0.990 no . . C(16) H(6) 0.990 no . . C(17) H(7) 0.990 no . . C(17) H(8) 0.990 no . . C(18) H(9) 0.990 no . . C(18) H(10) 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 89.19(6) yes 3_776 . . Ru(1) Ru(1) O(2) 90.19(6) yes 3_776 . 3_776 Ru(1) Ru(1) O(3) 90.80(6) yes 3_776 . . Ru(1) Ru(1) O(4) 88.48(6) yes 3_776 . 3_776 Ru(1) Ru(1) O(5) 173.87(8) yes 3_776 . . O(1) Ru(1) O(2) 178.08(10) yes . . 3_776 O(1) Ru(1) O(3) 91.57(11) yes . . . O(1) Ru(1) O(4) 88.59(11) yes . . 3_776 O(1) Ru(1) O(5) 92.81(10) yes . . . O(2) Ru(1) O(3) 86.63(11) yes 3_776 . . O(2) Ru(1) O(4) 93.21(11) yes 3_776 . 3_776 O(2) Ru(1) O(5) 87.99(10) yes 3_776 . . O(3) Ru(1) O(4) 179.26(9) yes . . 3_776 O(3) Ru(1) O(5) 94.94(11) yes . . . O(4) Ru(1) O(5) 85.78(11) yes 3_776 . . Ru(1) O(1) C(1) 117.4(2) yes . . . Ru(1) O(2) C(1) 116.6(2) yes 3_776 . . Ru(1) O(3) C(8) 116.1(2) yes . . . Ru(1) O(4) C(8) 118.7(2) yes 3_776 . . Ru(1) O(5) C(15) 123.1(2) yes . . . Ru(1) O(5) C(18) 122.7(2) yes . . . C(15) O(5) C(18) 110.0(3) yes . . . O(1) C(1) O(2) 126.1(3) yes . . . O(1) C(1) C(2) 116.9(2) yes . . . O(2) C(1) C(2) 116.9(3) yes . . . C(1) C(2) C(3) 120.2(3) yes . . . C(1) C(2) C(7) 122.4(3) yes . . . C(3) C(2) C(7) 117.2(3) yes . . . F(1) C(3) C(2) 121.3(3) yes . . . F(1) C(3) C(4) 117.7(3) yes . . . C(2) C(3) C(4) 121.0(3) yes . . . F(2) C(4) C(3) 117.8(3) yes . . . F(2) C(4) C(5) 120.3(3) yes . . . C(3) C(4) C(5) 121.9(3) yes . . . C(4) C(5) C(6) 116.8(3) yes . . . F(3) C(6) C(5) 118.9(3) yes . . . F(3) C(6) C(7) 118.6(3) yes . . . C(5) C(6) C(7) 122.5(3) yes . . . F(4) C(7) C(2) 120.5(3) yes . . . F(4) C(7) C(6) 119.0(3) yes . . . C(2) C(7) C(6) 120.5(3) yes . . . O(3) C(8) O(4) 125.9(3) yes . . . O(3) C(8) C(9) 117.6(3) yes . . . O(4) C(8) C(9) 116.5(2) yes . . . C(8) C(9) C(10) 121.9(3) yes . . . C(8) C(9) C(14) 121.2(3) yes . . . C(10) C(9) C(14) 116.9(3) yes . . . F(5) C(10) C(9) 120.9(3) yes . . . F(5) C(10) C(11) 118.4(3) yes . . . C(9) C(10) C(11) 120.6(3) yes . . . F(6) C(11) C(10) 118.0(3) yes . . . F(6) C(11) C(12) 120.2(4) yes . . . C(10) C(11) C(12) 121.8(3) yes . . . C(11) C(12) C(13) 117.8(4) yes . . . F(7) C(13) C(12) 120.4(3) yes . . . F(7) C(13) C(14) 118.2(3) yes . . . C(12) C(13) C(14) 121.4(3) yes . . . F(8) C(14) C(9) 121.3(3) yes . . . F(8) C(14) C(13) 117.2(3) yes . . . C(9) C(14) C(13) 121.5(3) yes . . . O(5) C(15) C(16) 103.5(3) yes . . . C(15) C(16) C(17) 101.7(3) yes . . . C(16) C(17) C(18) 102.9(3) yes . . . O(5) C(18) C(17) 105.7(3) yes . . . C(4) C(5) H(1) 121.6 no . . . C(6) C(5) H(1) 121.6 no . . . C(11) C(12) H(2) 121.1 no . . . C(13) C(12) H(2) 121.1 no . . . O(5) C(15) H(3) 111.1 no . . . O(5) C(15) H(4) 111.1 no . . . C(16) C(15) H(3) 111.1 no . . . C(16) C(15) H(4) 111.1 no . . . H(3) C(15) H(4) 109.0 no . . . C(15) C(16) H(5) 111.4 no . . . C(15) C(16) H(6) 111.4 no . . . C(17) C(16) H(5) 111.4 no . . . C(17) C(16) H(6) 111.4 no . . . H(5) C(16) H(6) 109.3 no . . . C(16) C(17) H(7) 111.2 no . . . C(16) C(17) H(8) 111.2 no . . . C(18) C(17) H(7) 111.2 no . . . C(18) C(17) H(8) 111.2 no . . . H(7) C(17) H(8) 109.1 no . . . O(5) C(18) H(9) 110.6 no . . . O(5) C(18) H(10) 110.6 no . . . C(17) C(18) H(9) 110.6 no . . . C(17) C(18) H(10) 110.6 no . . . H(9) C(18) H(10) 108.7 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) F(5) 3.201(3) ? . 4_564 F(1) F(6) 3.563(3) ? . 4_564 F(1) F(7) 2.757(3) ? . 1_554 F(1) C(10) 3.196(4) ? . 4_564 F(1) C(11) 3.369(5) ? . 4_564 F(1) C(12) 3.567(4) ? . 1_554 F(1) C(13) 3.588(5) ? . 1_554 F(2) F(4) 2.983(4) ? . 4_564 F(2) F(5) 3.504(3) ? . 4_564 F(2) F(7) 3.007(3) ? . 1_554 F(2) O(1) 3.167(3) ? . 4_564 F(2) O(2) 2.986(3) ? . 4_564 F(2) O(3) 3.372(3) ? . 4_564 F(2) O(4) 3.098(3) ? . 4_564 F(2) C(1) 2.836(4) ? . 4_564 F(2) C(2) 3.356(5) ? . 4_564 F(2) C(7) 3.474(5) ? . 4_564 F(2) C(8) 2.995(4) ? . 4_564 F(2) C(9) 3.355(5) ? . 4_564 F(2) C(12) 3.115(4) ? . 1_554 F(2) C(13) 3.328(4) ? . 1_554 F(3) F(6) 3.189(4) ? . 4_664 F(3) C(11) 3.336(5) ? . 4_664 F(3) C(12) 3.199(5) ? . 4_664 F(4) F(2) 2.983(4) ? . 4_565 F(4) F(5) 2.831(3) ? . 1_655 F(4) F(6) 3.349(3) ? . 1_655 F(4) C(4) 3.404(5) ? . 4_565 F(4) C(5) 3.402(5) ? . 4_565 F(5) F(1) 3.201(3) ? . 4_565 F(5) F(2) 3.504(3) ? . 4_565 F(5) F(4) 2.831(3) ? . 1_455 F(6) F(1) 3.563(3) ? . 4_565 F(6) F(3) 3.189(4) ? . 4_465 F(6) F(4) 3.349(3) ? . 1_455 F(6) O(1) 3.409(3) ? . 4_565 F(6) C(5) 3.224(4) ? . 4_465 F(6) C(6) 3.212(5) ? . 4_465 F(6) C(15) 3.530(5) ? . 4_565 F(7) F(1) 2.757(3) ? . 1_556 F(7) F(2) 3.007(3) ? . 1_556 F(7) F(8) 2.984(3) ? . 3_777 F(7) C(3) 3.360(4) ? . 1_556 F(7) C(4) 3.456(4) ? . 1_556 F(7) C(16) 3.369(5) ? . 1_656 F(7) C(17) 3.232(4) ? . 1_656 F(8) F(7) 2.984(3) ? . 3_777 F(8) C(5) 3.597(5) ? . 4_565 F(8) C(6) 3.581(4) ? . 4_565 O(1) F(2) 3.167(3) ? . 4_565 O(1) F(6) 3.409(3) ? . 4_564 O(1) C(11) 3.515(4) ? . 4_564 O(1) C(12) 3.552(4) ? . 4_564 O(2) F(2) 2.986(3) ? . 4_565 O(3) F(2) 3.372(3) ? . 4_565 O(3) C(18) 3.599(6) ? . 3_676 O(4) F(2) 3.098(3) ? . 4_565 O(4) C(4) 3.243(4) ? . 4_565 O(4) C(5) 3.044(4) ? . 4_565 C(1) F(2) 2.836(4) ? . 4_565 C(2) F(2) 3.356(5) ? . 4_565 C(3) F(7) 3.360(4) ? . 1_554 C(3) C(9) 3.427(5) ? . 4_564 C(3) C(10) 3.321(5) ? . 4_564 C(3) C(11) 3.549(6) ? . 4_564 C(3) C(17) 3.486(6) ? . 1_655 C(4) F(4) 3.404(5) ? . 4_564 C(4) F(7) 3.456(4) ? . 1_554 C(4) O(4) 3.243(4) ? . 4_564 C(4) C(8) 3.299(5) ? . 4_564 C(4) C(9) 3.203(5) ? . 4_564 C(4) C(10) 3.552(6) ? . 4_564 C(5) F(4) 3.402(5) ? . 4_564 C(5) F(6) 3.224(4) ? . 4_664 C(5) F(8) 3.597(5) ? . 4_564 C(5) O(4) 3.044(4) ? . 4_564 C(5) C(8) 3.578(5) ? . 4_564 C(6) F(6) 3.212(5) ? . 4_664 C(6) F(8) 3.581(4) ? . 4_564 C(7) F(2) 3.474(5) ? . 4_565 C(8) F(2) 2.995(4) ? . 4_565 C(8) C(4) 3.299(5) ? . 4_565 C(8) C(5) 3.578(5) ? . 4_565 C(9) F(2) 3.355(5) ? . 4_565 C(9) C(3) 3.427(5) ? . 4_565 C(9) C(4) 3.203(5) ? . 4_565 C(10) F(1) 3.196(4) ? . 4_565 C(10) C(3) 3.321(5) ? . 4_565 C(10) C(4) 3.552(6) ? . 4_565 C(11) F(1) 3.369(5) ? . 4_565 C(11) F(3) 3.336(5) ? . 4_465 C(11) O(1) 3.515(4) ? . 4_565 C(11) C(3) 3.549(6) ? . 4_565 C(12) F(1) 3.567(4) ? . 1_556 C(12) F(2) 3.115(4) ? . 1_556 C(12) F(3) 3.199(5) ? . 4_465 C(12) O(1) 3.552(4) ? . 4_565 C(13) F(1) 3.588(5) ? . 1_556 C(13) F(2) 3.328(4) ? . 1_556 C(15) F(6) 3.530(5) ? . 4_564 C(16) F(7) 3.369(5) ? . 1_454 C(17) F(7) 3.232(4) ? . 1_454 C(17) C(3) 3.486(6) ? . 1_455 C(18) O(3) 3.599(6) ? . 3_676 F(1) H(2) 2.925 ? . 1_554 F(1) H(7) 3.201 ? . 1_655 F(1) H(8) 3.550 ? . 1_655 F(2) H(2) 2.649 ? . 1_554 F(2) H(8) 3.596 ? . 1_655 F(3) H(2) 2.913 ? . 4_664 F(3) H(3) 3.359 ? . 4_665 F(3) H(4) 3.063 ? . 2_745 F(3) H(5) 2.831 ? . 4_665 F(3) H(6) 3.064 ? . 2_745 F(4) H(1) 3.037 ? . 4_565 F(4) H(5) 3.317 ? . 4_665 F(4) H(8) 3.441 ? . 4_665 F(5) H(2) 3.003 ? . 4_564 F(5) H(9) 3.255 ? . 3_676 F(6) H(1) 3.156 ? . 4_465 F(6) H(3) 2.756 ? . 4_565 F(6) H(8) 2.877 ? . 4_565 F(6) H(10) 3.414 ? . 4_565 F(7) H(5) 2.904 ? . 1_656 F(7) H(6) 3.540 ? . 1_656 F(7) H(7) 2.774 ? . 1_656 F(7) H(8) 3.204 ? . 1_656 F(8) H(5) 3.023 ? . 1_656 F(8) H(6) 3.538 ? . 1_656 F(8) H(7) 3.232 ? . 3_676 O(1) H(2) 3.475 ? . 4_564 O(2) H(1) 2.990 ? . 4_565 O(2) H(9) 3.571 ? . 1_655 O(2) H(10) 3.354 ? . 1_655 O(3) H(7) 3.436 ? . 3_676 O(3) H(9) 2.756 ? . 3_676 O(4) H(1) 2.755 ? . 4_565 O(5) H(1) 3.044 ? . 2_755 C(1) H(7) 3.490 ? . 1_655 C(2) H(7) 3.327 ? . 1_655 C(2) H(8) 3.160 ? . 1_655 C(3) H(7) 3.134 ? . 1_655 C(3) H(8) 2.932 ? . 1_655 C(4) H(8) 2.941 ? . 1_655 C(5) H(4) 3.308 ? . 2_745 C(5) H(8) 3.213 ? . 1_655 C(6) H(4) 3.502 ? . 2_745 C(6) H(5) 3.425 ? . 4_665 C(6) H(8) 3.404 ? . 1_655 C(7) H(8) 3.394 ? . 1_655 C(7) H(10) 3.496 ? . 1_655 C(8) H(1) 3.561 ? . 4_565 C(8) H(7) 3.146 ? . 3_676 C(8) H(9) 3.238 ? . 3_676 C(9) H(6) 3.445 ? . 3_676 C(9) H(7) 3.034 ? . 3_676 C(9) H(9) 3.229 ? . 3_676 C(10) H(6) 3.493 ? . 3_676 C(10) H(9) 3.252 ? . 3_676 C(11) H(1) 3.596 ? . 4_465 C(11) H(6) 3.413 ? . 3_676 C(12) H(6) 3.287 ? . 3_676 C(13) H(6) 3.209 ? . 3_676 C(14) H(6) 3.282 ? . 3_676 C(14) H(7) 3.124 ? . 3_676 C(15) H(1) 3.332 ? . 2_755 C(18) H(9) 3.543 ? . 3_676 H(1) F(4) 3.037 ? . 4_564 H(1) F(6) 3.156 ? . 4_664 H(1) O(2) 2.990 ? . 4_564 H(1) O(4) 2.755 ? . 4_564 H(1) O(5) 3.044 ? . 2_745 H(1) C(8) 3.561 ? . 4_564 H(1) C(11) 3.596 ? . 4_664 H(1) C(15) 3.332 ? . 2_745 H(1) H(4) 2.804 ? . 2_745 H(1) H(6) 3.476 ? . 2_745 H(2) F(1) 2.925 ? . 1_556 H(2) F(2) 2.649 ? . 1_556 H(2) F(3) 2.913 ? . 4_465 H(2) F(5) 3.003 ? . 4_565 H(2) O(1) 3.475 ? . 4_565 H(3) F(3) 3.359 ? . 4_464 H(3) F(6) 2.756 ? . 4_564 H(4) F(3) 3.063 ? . 2_755 H(4) C(5) 3.308 ? . 2_755 H(4) C(6) 3.502 ? . 2_755 H(4) H(1) 2.804 ? . 2_755 H(4) H(5) 3.566 ? . 3_675 H(5) F(3) 2.831 ? . 4_464 H(5) F(4) 3.317 ? . 4_464 H(5) F(7) 2.904 ? . 1_454 H(5) F(8) 3.023 ? . 1_454 H(5) C(6) 3.425 ? . 4_464 H(5) H(4) 3.566 ? . 3_675 H(6) F(3) 3.064 ? . 2_755 H(6) F(7) 3.540 ? . 1_454 H(6) F(8) 3.538 ? . 1_454 H(6) C(9) 3.445 ? . 3_676 H(6) C(10) 3.493 ? . 3_676 H(6) C(11) 3.413 ? . 3_676 H(6) C(12) 3.287 ? . 3_676 H(6) C(13) 3.209 ? . 3_676 H(6) C(14) 3.282 ? . 3_676 H(6) H(1) 3.476 ? . 2_755 H(7) F(1) 3.201 ? . 1_455 H(7) F(7) 2.774 ? . 1_454 H(7) F(8) 3.232 ? . 3_676 H(7) O(3) 3.436 ? . 3_676 H(7) C(1) 3.490 ? . 1_455 H(7) C(2) 3.327 ? . 1_455 H(7) C(3) 3.134 ? . 1_455 H(7) C(8) 3.146 ? . 3_676 H(7) C(9) 3.034 ? . 3_676 H(7) C(14) 3.124 ? . 3_676 H(8) F(1) 3.550 ? . 1_455 H(8) F(2) 3.596 ? . 1_455 H(8) F(4) 3.441 ? . 4_464 H(8) F(6) 2.877 ? . 4_564 H(8) F(7) 3.204 ? . 1_454 H(8) C(2) 3.160 ? . 1_455 H(8) C(3) 2.932 ? . 1_455 H(8) C(4) 2.941 ? . 1_455 H(8) C(5) 3.213 ? . 1_455 H(8) C(6) 3.404 ? . 1_455 H(8) C(7) 3.394 ? . 1_455 H(9) F(5) 3.255 ? . 3_676 H(9) O(2) 3.571 ? . 1_455 H(9) O(3) 2.756 ? . 3_676 H(9) C(8) 3.238 ? . 3_676 H(9) C(9) 3.229 ? . 3_676 H(9) C(10) 3.252 ? . 3_676 H(9) C(18) 3.543 ? . 3_676 H(9) H(9) 3.179 ? . 3_676 H(9) H(10) 3.031 ? . 3_676 H(10) F(6) 3.414 ? . 4_564 H(10) O(2) 3.354 ? . 1_455 H(10) C(7) 3.496 ? . 1_455 H(10) H(9) 3.031 ? . 3_676 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC766138_r.cif' data_Ru2-236F3PhCO2 _database_code_depnum_ccdc_archive 'CCDC 766138' #TrackingRef 'CCDC766138_r.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H24 F12 O10 Ru2 ' _chemical_formula_moiety 'C36 H24 F12 O10 Ru2 ' _chemical_formula_weight 1046.70 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.6162(17) _cell_length_b 11.352(2) _cell_length_c 16.766(3) _cell_angle_alpha 90.0000 _cell_angle_beta 100.046(2) _cell_angle_gamma 90.0000 _cell_volume 1802.1(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6364 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour brown _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.929 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032.00 _exptl_absorpt_coefficient_mu 0.960 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.695 _exptl_absorpt_correction_T_max 0.908 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 14200 _diffrn_reflns_av_R_equivalents 0.043 _diffrn_reflns_theta_max 27.46 _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.980 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 19 _diffrn_ambient_temperature 93.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4048 _reflns_number_gt 3234 _reflns_threshold_expression F^2^>2.0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0273 _refine_ls_wR_factor_ref 0.0721 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4048 _refine_ls_number_parameters 272 _refine_ls_goodness_of_fit_ref 0.970 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0020 _refine_diff_density_max 0.79 _refine_diff_density_min -1.08 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.402079(19) 0.021698(16) 0.526484(11) 0.01063(6) Uani 1.00 1 d . . . F(1) F 0.30348(15) 0.33803(14) 0.34197(10) 0.0267(3) Uani 1.00 1 d . . . F(2) F 0.77243(15) 0.58954(13) 0.46469(10) 0.0284(3) Uani 1.00 1 d . . . F(3) F 0.74718(15) 0.36746(13) 0.51129(9) 0.0235(3) Uani 1.00 1 d . . . F(4) F 0.10369(16) 0.09694(14) 0.29731(10) 0.0277(3) Uani 1.00 1 d . . . F(5) F -0.07988(18) 0.04819(16) 0.16356(11) 0.0372(4) Uani 1.00 1 d . . . F(6) F 0.36753(16) -0.24131(14) 0.25398(9) 0.0303(3) Uani 1.00 1 d . . . O(1) O 0.41551(17) 0.19492(14) 0.48934(10) 0.0141(3) Uani 1.00 1 d . . . O(2) O 0.60928(17) 0.15174(14) 0.43745(10) 0.0142(3) Uani 1.00 1 d . . . O(3) O 0.27939(18) -0.01707(14) 0.41665(10) 0.0142(3) Uani 1.00 1 d . . . O(4) O 0.47136(17) -0.06079(15) 0.36257(10) 0.0154(3) Uani 1.00 1 d . . . O(5) O 0.19108(17) 0.06110(15) 0.56817(10) 0.0152(3) Uani 1.00 1 d . . . C(1) C 0.5153(2) 0.2215(2) 0.45308(14) 0.0133(4) Uani 1.00 1 d . . . C(2) C 0.5253(2) 0.3467(2) 0.42698(15) 0.0135(4) Uani 1.00 1 d . . . C(3) C 0.4194(2) 0.4016(2) 0.37247(15) 0.0174(5) Uani 1.00 1 d . . . C(4) C 0.4286(2) 0.5163(2) 0.34683(16) 0.0200(5) Uani 1.00 1 d . . . C(5) C 0.5492(2) 0.5816(2) 0.37792(15) 0.0190(5) Uani 1.00 1 d . . . C(6) C 0.6547(2) 0.5293(2) 0.43262(16) 0.0174(5) Uani 1.00 1 d . . . C(7) C 0.6424(2) 0.4140(2) 0.45658(15) 0.0153(5) Uani 1.00 1 d . . . C(8) C 0.3396(2) -0.0483(2) 0.35850(15) 0.0140(5) Uani 1.00 1 d . . . C(9) C 0.2438(2) -0.0725(2) 0.28005(15) 0.0164(5) Uani 1.00 1 d . . . C(10) C 0.1257(2) 0.0001(2) 0.25455(17) 0.0207(5) Uani 1.00 1 d . . . C(11) C 0.0303(2) -0.0239(2) 0.18471(17) 0.0239(6) Uani 1.00 1 d . . . C(12) C 0.0468(2) -0.1213(2) 0.13816(17) 0.0257(6) Uani 1.00 1 d . . . C(13) C 0.1612(2) -0.1959(2) 0.16176(16) 0.0247(6) Uani 1.00 1 d . . . C(14) C 0.2572(2) -0.1676(2) 0.23143(16) 0.0210(5) Uani 1.00 1 d . . . C(15) C 0.1857(2) 0.0814(2) 0.65317(15) 0.0222(5) Uani 1.00 1 d . . . C(16) C 0.1137(2) 0.1993(2) 0.65650(17) 0.0244(6) Uani 1.00 1 d . . . C(17) C 0.0123(2) 0.2015(2) 0.57610(18) 0.0260(6) Uani 1.00 1 d . . . C(18) C 0.0939(2) 0.1412(2) 0.51838(15) 0.0180(5) Uani 1.00 1 d . . . H(1) H 0.3546 0.5502 0.3089 0.024 Uiso 1.00 1 c R . . H(2) H 0.5583 0.6610 0.3615 0.023 Uiso 1.00 1 c R . . H(3) H -0.0194 -0.1373 0.0904 0.031 Uiso 1.00 1 c R . . H(4) H 0.1736 -0.2644 0.1312 0.030 Uiso 1.00 1 c R . . H(5) H 0.2821 0.0832 0.6856 0.027 Uiso 1.00 1 c R . . H(6) H 0.1311 0.0184 0.6745 0.027 Uiso 1.00 1 c R . . H(7) H 0.1824 0.2649 0.6604 0.029 Uiso 1.00 1 c R . . H(8) H 0.0625 0.2034 0.7028 0.029 Uiso 1.00 1 c R . . H(9) H -0.0756 0.1581 0.5798 0.031 Uiso 1.00 1 c R . . H(10) H -0.0120 0.2834 0.5587 0.031 Uiso 1.00 1 c R . . H(11) H 0.0293 0.0971 0.4764 0.022 Uiso 1.00 1 c R . . H(12) H 0.1465 0.1996 0.4914 0.022 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.01102(12) 0.00819(10) 0.01254(11) -0.00048(7) 0.00170(7) 0.00055(7) F(1) 0.0223(8) 0.0188(8) 0.0338(9) -0.0074(6) -0.0094(6) 0.0035(6) F(2) 0.0229(8) 0.0180(8) 0.0415(10) -0.0068(6) -0.0019(7) -0.0004(7) F(3) 0.0186(7) 0.0172(8) 0.0308(8) 0.0001(6) -0.0067(6) 0.0039(6) F(4) 0.0288(8) 0.0213(8) 0.0311(9) 0.0070(6) -0.0001(7) -0.0036(6) F(5) 0.0294(10) 0.0390(11) 0.0390(10) 0.0066(7) -0.0058(7) 0.0055(8) F(6) 0.0349(9) 0.0229(9) 0.0304(9) 0.0084(7) -0.0015(7) -0.0026(7) O(1) 0.0146(8) 0.0084(8) 0.0202(9) -0.0010(6) 0.0049(7) 0.0011(6) O(2) 0.0147(8) 0.0082(8) 0.0204(9) 0.0000(6) 0.0049(7) 0.0041(6) O(3) 0.0141(9) 0.0140(8) 0.0144(8) -0.0018(6) 0.0021(6) -0.0005(6) O(4) 0.0144(9) 0.0164(8) 0.0153(8) -0.0010(7) 0.0022(6) -0.0014(7) O(5) 0.0148(9) 0.0137(8) 0.0176(9) 0.0040(6) 0.0040(7) 0.0024(7) C(1) 0.0151(12) 0.0102(11) 0.0134(12) -0.0007(9) -0.0002(9) -0.0002(8) C(2) 0.0158(12) 0.0114(11) 0.0143(12) 0.0012(9) 0.0053(9) 0.0008(9) C(3) 0.0161(13) 0.0148(12) 0.0204(13) -0.0035(9) 0.0006(10) -0.0014(9) C(4) 0.0222(14) 0.0164(12) 0.0199(13) 0.0012(10) -0.0005(10) 0.0038(10) C(5) 0.0245(14) 0.0107(12) 0.0225(13) -0.0011(10) 0.0059(10) 0.0014(9) C(6) 0.0161(13) 0.0152(12) 0.0210(13) -0.0042(9) 0.0035(10) -0.0032(10) C(7) 0.0140(12) 0.0137(12) 0.0179(12) 0.0027(9) 0.0019(9) 0.0009(9) C(8) 0.0154(12) 0.0096(11) 0.0165(12) -0.0024(9) 0.0012(9) 0.0032(9) C(9) 0.0174(13) 0.0157(12) 0.0152(12) -0.0050(10) -0.0002(9) 0.0026(9) C(10) 0.0223(14) 0.0182(14) 0.0216(14) -0.0024(10) 0.0040(11) -0.0005(10) C(11) 0.0185(14) 0.0273(15) 0.0246(14) 0.0017(11) -0.0001(11) 0.0052(11) C(12) 0.0240(15) 0.0325(16) 0.0185(14) -0.0075(12) -0.0023(11) -0.0008(11) C(13) 0.0295(15) 0.0237(14) 0.0204(14) -0.0052(11) 0.0027(11) -0.0027(10) C(14) 0.0211(14) 0.0177(13) 0.0231(14) 0.0020(10) 0.0009(11) 0.0034(10) C(15) 0.0260(15) 0.0235(15) 0.0191(13) 0.0052(11) 0.0091(11) 0.0031(10) C(16) 0.0276(15) 0.0203(14) 0.0279(15) -0.0024(11) 0.0120(12) -0.0031(11) C(17) 0.0191(14) 0.0198(14) 0.0403(17) 0.0049(11) 0.0088(12) 0.0048(12) C(18) 0.0127(12) 0.0167(12) 0.0234(14) 0.0004(9) -0.0003(10) 0.0043(10) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2719(5) yes . 3_656 Ru(1) O(1) 2.0735(16) yes . . Ru(1) O(2) 2.0681(16) yes . 3_656 Ru(1) O(3) 2.0539(15) yes . . Ru(1) O(4) 2.0853(15) yes . 3_656 Ru(1) O(5) 2.3022(17) yes . . F(1) C(3) 1.351(2) yes . . F(2) C(6) 1.351(2) yes . . F(3) C(7) 1.347(2) yes . . F(4) C(10) 1.349(3) yes . . F(5) C(11) 1.337(3) yes . . F(6) C(14) 1.352(2) yes . . O(1) C(1) 1.259(3) yes . . O(2) C(1) 1.263(2) yes . . O(3) C(8) 1.269(3) yes . . O(4) C(8) 1.265(3) yes . . O(5) C(15) 1.453(3) yes . . O(5) C(18) 1.457(2) yes . . C(1) C(2) 1.495(3) yes . . C(2) C(3) 1.392(3) yes . . C(2) C(7) 1.379(3) yes . . C(3) C(4) 1.379(3) yes . . C(4) C(5) 1.399(3) yes . . C(5) C(6) 1.378(3) yes . . C(6) C(7) 1.380(3) yes . . C(8) C(9) 1.494(3) yes . . C(9) C(10) 1.408(3) yes . . C(9) C(14) 1.372(3) yes . . C(10) C(11) 1.383(3) yes . . C(11) C(12) 1.378(4) yes . . C(12) C(13) 1.389(3) yes . . C(13) C(14) 1.394(3) yes . . C(15) C(16) 1.512(3) yes . . C(16) C(17) 1.520(3) yes . . C(17) C(18) 1.512(4) yes . . C(4) H(1) 0.950 no . . C(5) H(2) 0.950 no . . C(12) H(3) 0.950 no . . C(13) H(4) 0.950 no . . C(15) H(5) 0.990 no . . C(15) H(6) 0.990 no . . C(16) H(7) 0.990 no . . C(16) H(8) 0.990 no . . C(17) H(9) 0.990 no . . C(17) H(10) 0.990 no . . C(18) H(11) 0.990 no . . C(18) H(12) 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 89.37(4) yes 3_656 . . Ru(1) Ru(1) O(2) 89.86(4) yes 3_656 . 3_656 Ru(1) Ru(1) O(3) 89.36(5) yes 3_656 . . Ru(1) Ru(1) O(4) 90.01(4) yes 3_656 . 3_656 Ru(1) Ru(1) O(5) 174.48(3) yes 3_656 . . O(1) Ru(1) O(2) 179.20(7) yes . . 3_656 O(1) Ru(1) O(3) 89.43(6) yes . . . O(1) Ru(1) O(4) 90.51(6) yes . . 3_656 O(1) Ru(1) O(5) 90.65(6) yes . . . O(2) Ru(1) O(3) 90.39(6) yes 3_656 . . O(2) Ru(1) O(4) 89.67(6) yes 3_656 . 3_656 O(2) Ru(1) O(5) 90.11(6) yes 3_656 . . O(3) Ru(1) O(4) 179.37(7) yes . . 3_656 O(3) Ru(1) O(5) 85.12(6) yes . . . O(4) Ru(1) O(5) 95.51(6) yes 3_656 . . Ru(1) O(1) C(1) 117.71(14) yes . . . Ru(1) O(2) C(1) 117.40(15) yes 3_656 . . Ru(1) O(3) C(8) 118.76(14) yes . . . Ru(1) O(4) C(8) 116.59(15) yes 3_656 . . Ru(1) O(5) C(15) 120.85(13) yes . . . Ru(1) O(5) C(18) 117.27(14) yes . . . C(15) O(5) C(18) 109.49(18) yes . . . O(1) C(1) O(2) 125.7(2) yes . . . O(1) C(1) C(2) 117.6(2) yes . . . O(2) C(1) C(2) 116.8(2) yes . . . C(1) C(2) C(3) 122.7(2) yes . . . C(1) C(2) C(7) 120.8(2) yes . . . C(3) C(2) C(7) 116.5(2) yes . . . F(1) C(3) C(2) 118.1(2) yes . . . F(1) C(3) C(4) 118.7(2) yes . . . C(2) C(3) C(4) 123.2(2) yes . . . C(3) C(4) C(5) 118.6(2) yes . . . C(4) C(5) C(6) 119.0(2) yes . . . F(2) C(6) C(5) 121.0(2) yes . . . F(2) C(6) C(7) 118.2(2) yes . . . C(5) C(6) C(7) 120.8(2) yes . . . F(3) C(7) C(2) 119.6(2) yes . . . F(3) C(7) C(6) 118.6(2) yes . . . C(2) C(7) C(6) 121.8(2) yes . . . O(3) C(8) O(4) 125.3(2) yes . . . O(3) C(8) C(9) 115.7(2) yes . . . O(4) C(8) C(9) 119.0(2) yes . . . C(8) C(9) C(10) 120.0(2) yes . . . C(8) C(9) C(14) 124.0(2) yes . . . C(10) C(9) C(14) 115.8(2) yes . . . F(4) C(10) C(9) 120.6(2) yes . . . F(4) C(10) C(11) 118.0(2) yes . . . C(9) C(10) C(11) 121.4(2) yes . . . F(5) C(11) C(10) 118.8(2) yes . . . F(5) C(11) C(12) 120.3(2) yes . . . C(10) C(11) C(12) 120.9(2) yes . . . C(11) C(12) C(13) 119.4(2) yes . . . C(12) C(13) C(14) 118.3(2) yes . . . F(6) C(14) C(9) 118.1(2) yes . . . F(6) C(14) C(13) 117.7(2) yes . . . C(9) C(14) C(13) 124.1(2) yes . . . O(5) C(15) C(16) 105.75(19) yes . . . C(15) C(16) C(17) 102.1(2) yes . . . C(16) C(17) C(18) 103.6(2) yes . . . O(5) C(18) C(17) 105.57(19) yes . . . C(3) C(4) H(1) 120.7 no . . . C(5) C(4) H(1) 120.7 no . . . C(4) C(5) H(2) 120.5 no . . . C(6) C(5) H(2) 120.5 no . . . C(11) C(12) H(3) 120.3 no . . . C(13) C(12) H(3) 120.3 no . . . C(12) C(13) H(4) 120.9 no . . . C(14) C(13) H(4) 120.8 no . . . O(5) C(15) H(5) 110.6 no . . . O(5) C(15) H(6) 110.6 no . . . C(16) C(15) H(5) 110.6 no . . . C(16) C(15) H(6) 110.6 no . . . H(5) C(15) H(6) 108.7 no . . . C(15) C(16) H(7) 111.4 no . . . C(15) C(16) H(8) 111.4 no . . . C(17) C(16) H(7) 111.4 no . . . C(17) C(16) H(8) 111.4 no . . . H(7) C(16) H(8) 109.2 no . . . C(16) C(17) H(9) 111.0 no . . . C(16) C(17) H(10) 111.0 no . . . C(18) C(17) H(9) 111.0 no . . . C(18) C(17) H(10) 111.0 no . . . H(9) C(17) H(10) 109.0 no . . . O(5) C(18) H(11) 110.6 no . . . O(5) C(18) H(12) 110.6 no . . . C(17) C(18) H(11) 110.6 no . . . C(17) C(18) H(12) 110.6 no . . . H(11) C(18) H(12) 108.8 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) F(2) 3.541(2) ? . 3_666 F(1) F(5) 3.202(2) ? . 2_555 F(1) C(11) 3.530(3) ? . 2_555 F(1) C(12) 3.473(3) ? . 2_555 F(1) C(15) 3.300(2) ? . 4_554 F(1) C(16) 3.347(3) ? . 4_554 F(2) F(1) 3.541(2) ? . 3_666 F(2) O(1) 3.214(2) ? . 3_666 F(2) C(3) 3.553(3) ? . 3_666 F(2) C(12) 3.573(3) ? . 2_655 F(2) C(12) 3.588(2) ? . 4_655 F(2) C(16) 3.442(3) ? . 3_666 F(2) C(17) 3.297(3) ? . 3_666 F(2) C(18) 3.309(2) ? . 3_666 F(3) F(5) 2.953(2) ? . 4_655 F(3) C(4) 3.415(3) ? . 3_666 F(3) C(12) 3.457(3) ? . 2_655 F(3) C(13) 3.256(3) ? . 2_655 F(3) C(17) 3.203(3) ? . 1_655 F(4) C(16) 3.318(3) ? . 4_554 F(5) F(1) 3.202(2) ? . 2_545 F(5) F(3) 2.953(2) ? . 4_454 F(5) C(4) 3.347(3) ? . 2_545 F(5) C(16) 3.431(3) ? . 4_554 F(5) C(17) 3.385(3) ? . 4_554 F(6) O(2) 3.475(2) ? . 2_645 F(6) C(2) 3.515(3) ? . 2_645 F(6) C(3) 3.583(3) ? . 2_645 F(6) C(4) 3.166(2) ? . 1_545 F(6) C(5) 3.185(2) ? . 1_545 O(1) F(2) 3.214(2) ? . 3_666 O(1) C(5) 3.352(2) ? . 3_666 O(1) C(6) 3.504(3) ? . 3_666 O(2) F(6) 3.475(2) ? . 2_655 O(2) C(13) 3.451(3) ? . 2_655 O(3) C(17) 3.520(3) ? . 3_556 C(2) F(6) 3.515(3) ? . 2_655 C(2) C(5) 3.563(3) ? . 3_666 C(2) C(6) 3.456(3) ? . 3_666 C(3) F(2) 3.553(3) ? . 3_666 C(3) F(6) 3.583(3) ? . 2_655 C(3) C(6) 3.552(3) ? . 3_666 C(4) F(3) 3.415(3) ? . 3_666 C(4) F(5) 3.347(3) ? . 2_555 C(4) F(6) 3.166(2) ? . 1_565 C(4) C(7) 3.569(3) ? . 3_666 C(5) F(6) 3.185(2) ? . 1_565 C(5) O(1) 3.352(2) ? . 3_666 C(5) C(2) 3.563(3) ? . 3_666 C(5) C(7) 3.589(3) ? . 3_666 C(6) O(1) 3.504(3) ? . 3_666 C(6) C(2) 3.456(3) ? . 3_666 C(6) C(3) 3.552(3) ? . 3_666 C(7) C(4) 3.569(3) ? . 3_666 C(7) C(5) 3.589(3) ? . 3_666 C(7) C(13) 3.220(3) ? . 2_655 C(7) C(14) 3.576(3) ? . 2_655 C(11) F(1) 3.530(3) ? . 2_545 C(12) F(1) 3.473(3) ? . 2_545 C(12) F(2) 3.573(3) ? . 2_645 C(12) F(2) 3.588(2) ? . 4_454 C(12) F(3) 3.457(3) ? . 2_645 C(13) F(3) 3.256(3) ? . 2_645 C(13) O(2) 3.451(3) ? . 2_645 C(13) C(7) 3.220(3) ? . 2_645 C(14) C(7) 3.576(3) ? . 2_645 C(15) F(1) 3.300(2) ? . 4_555 C(16) F(1) 3.347(3) ? . 4_555 C(16) F(2) 3.442(3) ? . 3_666 C(16) F(4) 3.318(3) ? . 4_555 C(16) F(5) 3.431(3) ? . 4_555 C(17) F(2) 3.297(3) ? . 3_666 C(17) F(3) 3.203(3) ? . 1_455 C(17) F(5) 3.385(3) ? . 4_555 C(17) O(3) 3.520(3) ? . 3_556 C(18) F(2) 3.309(2) ? . 3_666 F(1) H(3) 3.148 ? . 2_555 F(1) H(5) 2.743 ? . 4_554 F(1) H(6) 3.415 ? . 4_554 F(1) H(7) 3.278 ? . 4_554 F(1) H(8) 3.025 ? . 4_554 F(2) H(3) 2.696 ? . 4_655 F(2) H(7) 2.764 ? . 3_666 F(2) H(10) 2.802 ? . 3_666 F(2) H(12) 2.584 ? . 3_666 F(3) H(1) 3.457 ? . 3_666 F(3) H(3) 3.364 ? . 2_655 F(3) H(4) 3.027 ? . 2_655 F(3) H(9) 3.031 ? . 1_655 F(3) H(10) 2.503 ? . 1_655 F(4) H(4) 3.484 ? . 2_555 F(4) H(6) 2.722 ? . 3_556 F(4) H(7) 2.984 ? . 4_554 F(4) H(8) 2.754 ? . 4_554 F(4) H(9) 3.591 ? . 3_556 F(5) H(1) 2.760 ? . 2_545 F(5) H(6) 2.941 ? . 3_556 F(5) H(7) 3.303 ? . 4_554 F(5) H(8) 3.153 ? . 4_554 F(5) H(10) 2.752 ? . 4_554 F(6) H(1) 2.550 ? . 1_545 F(6) H(2) 2.587 ? . 1_545 O(1) H(2) 2.961 ? . 3_666 O(2) H(4) 2.726 ? . 2_655 O(2) H(9) 3.516 ? . 1_655 O(3) H(9) 2.539 ? . 3_556 O(4) H(2) 3.268 ? . 1_545 O(5) H(4) 3.543 ? . 4_545 O(5) H(9) 3.552 ? . 3_556 O(5) H(11) 2.778 ? . 3_556 C(1) H(2) 3.565 ? . 3_666 C(1) H(4) 3.528 ? . 2_655 C(2) H(4) 3.451 ? . 2_655 C(3) H(5) 3.185 ? . 4_554 C(4) H(5) 3.039 ? . 4_554 C(5) H(7) 3.269 ? . 3_666 C(6) H(7) 3.347 ? . 3_666 C(7) H(4) 3.211 ? . 2_655 C(8) H(9) 3.160 ? . 3_556 C(9) H(8) 3.356 ? . 3_556 C(9) H(9) 3.226 ? . 3_556 C(10) H(6) 2.930 ? . 3_556 C(10) H(7) 3.194 ? . 4_554 C(10) H(8) 3.095 ? . 3_556 C(10) H(8) 3.502 ? . 4_554 C(10) H(9) 3.412 ? . 3_556 C(11) H(6) 3.044 ? . 3_556 C(11) H(7) 3.341 ? . 4_554 C(11) H(8) 3.016 ? . 3_556 C(11) H(10) 3.433 ? . 4_554 C(12) H(8) 3.173 ? . 3_556 C(12) H(10) 3.434 ? . 2_545 C(12) H(12) 3.301 ? . 2_545 C(13) H(8) 3.391 ? . 3_556 C(13) H(11) 3.572 ? . 2_545 C(14) H(1) 3.521 ? . 1_545 C(14) H(8) 3.467 ? . 3_556 C(15) H(1) 3.195 ? . 4_555 C(15) H(11) 3.395 ? . 3_556 C(16) H(2) 3.590 ? . 3_666 C(17) H(3) 3.348 ? . 2_555 C(17) H(11) 3.508 ? . 3_556 C(18) H(3) 3.116 ? . 2_555 C(18) H(4) 3.436 ? . 2_555 C(18) H(11) 2.960 ? . 3_556 H(1) F(3) 3.457 ? . 3_666 H(1) F(5) 2.760 ? . 2_555 H(1) F(6) 2.550 ? . 1_565 H(1) C(14) 3.521 ? . 1_565 H(1) C(15) 3.195 ? . 4_554 H(1) H(5) 2.559 ? . 4_554 H(1) H(6) 2.934 ? . 4_554 H(2) F(6) 2.587 ? . 1_565 H(2) O(1) 2.961 ? . 3_666 H(2) O(4) 3.268 ? . 1_565 H(2) C(1) 3.565 ? . 3_666 H(2) C(16) 3.590 ? . 3_666 H(2) H(5) 3.440 ? . 3_666 H(2) H(7) 2.717 ? . 3_666 H(3) F(1) 3.148 ? . 2_545 H(3) F(2) 2.696 ? . 4_454 H(3) F(3) 3.364 ? . 2_645 H(3) C(17) 3.348 ? . 2_545 H(3) C(18) 3.116 ? . 2_545 H(3) H(10) 2.722 ? . 2_545 H(3) H(11) 3.212 ? . 2_545 H(3) H(12) 2.494 ? . 2_545 H(4) F(3) 3.027 ? . 2_645 H(4) F(4) 3.484 ? . 2_545 H(4) O(2) 2.726 ? . 2_645 H(4) O(5) 3.543 ? . 4_544 H(4) C(1) 3.528 ? . 2_645 H(4) C(2) 3.451 ? . 2_645 H(4) C(7) 3.211 ? . 2_645 H(4) C(18) 3.436 ? . 2_545 H(4) H(6) 3.018 ? . 4_544 H(4) H(10) 3.335 ? . 2_545 H(4) H(11) 2.882 ? . 2_545 H(4) H(12) 3.415 ? . 2_545 H(5) F(1) 2.743 ? . 4_555 H(5) C(3) 3.185 ? . 4_555 H(5) C(4) 3.039 ? . 4_555 H(5) H(1) 2.559 ? . 4_555 H(5) H(2) 3.440 ? . 3_666 H(6) F(1) 3.415 ? . 4_555 H(6) F(4) 2.722 ? . 3_556 H(6) F(5) 2.941 ? . 3_556 H(6) C(10) 2.930 ? . 3_556 H(6) C(11) 3.044 ? . 3_556 H(6) H(1) 2.934 ? . 4_555 H(6) H(4) 3.018 ? . 4_545 H(6) H(11) 3.022 ? . 3_556 H(7) F(1) 3.278 ? . 4_555 H(7) F(2) 2.764 ? . 3_666 H(7) F(4) 2.984 ? . 4_555 H(7) F(5) 3.303 ? . 4_555 H(7) C(5) 3.269 ? . 3_666 H(7) C(6) 3.347 ? . 3_666 H(7) C(10) 3.194 ? . 4_555 H(7) C(11) 3.341 ? . 4_555 H(7) H(2) 2.717 ? . 3_666 H(8) F(1) 3.025 ? . 4_555 H(8) F(4) 2.754 ? . 4_555 H(8) F(5) 3.153 ? . 4_555 H(8) C(9) 3.356 ? . 3_556 H(8) C(10) 3.095 ? . 3_556 H(8) C(10) 3.502 ? . 4_555 H(8) C(11) 3.016 ? . 3_556 H(8) C(12) 3.173 ? . 3_556 H(8) C(13) 3.391 ? . 3_556 H(8) C(14) 3.467 ? . 3_556 H(9) F(3) 3.031 ? . 1_455 H(9) F(4) 3.591 ? . 3_556 H(9) O(2) 3.516 ? . 1_455 H(9) O(3) 2.539 ? . 3_556 H(9) O(5) 3.552 ? . 3_556 H(9) C(8) 3.160 ? . 3_556 H(9) C(9) 3.226 ? . 3_556 H(9) C(10) 3.412 ? . 3_556 H(9) H(11) 3.103 ? . 3_556 H(10) F(2) 2.802 ? . 3_666 H(10) F(3) 2.503 ? . 1_455 H(10) F(5) 2.752 ? . 4_555 H(10) C(11) 3.433 ? . 4_555 H(10) C(12) 3.434 ? . 2_555 H(10) H(3) 2.722 ? . 2_555 H(10) H(4) 3.335 ? . 2_555 H(11) O(5) 2.778 ? . 3_556 H(11) C(13) 3.572 ? . 2_555 H(11) C(15) 3.395 ? . 3_556 H(11) C(17) 3.508 ? . 3_556 H(11) C(18) 2.960 ? . 3_556 H(11) H(3) 3.212 ? . 2_555 H(11) H(4) 2.882 ? . 2_555 H(11) H(6) 3.022 ? . 3_556 H(11) H(9) 3.103 ? . 3_556 H(11) H(11) 2.441 ? . 3_556 H(12) F(2) 2.584 ? . 3_666 H(12) C(12) 3.301 ? . 2_555 H(12) H(3) 2.494 ? . 2_555 H(12) H(4) 3.415 ? . 2_555 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC766139_r.cif' data_Ru2-245-F3PhCO2-NDMA _database_code_depnum_ccdc_archive 'CCDC 766139' #TrackingRef 'CCDC766139_r.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C62 H52 F12 N4 O8 Ru2 ' _chemical_formula_moiety 'C62 H52 F12 N4 O8 Ru2 ' _chemical_formula_weight 1411.24 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_space_group_name_Hall '-P 2yab' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,+Z #------------------------------------------------------------------------------ _cell_length_a 9.172(4) _cell_length_b 28.238(12) _cell_length_c 11.634(6) _cell_angle_alpha 90.0000 _cell_angle_beta 104.482(9) _cell_angle_gamma 90.0000 _cell_volume 2918(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6986 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.606 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1424.00 _exptl_absorpt_coefficient_mu 0.616 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.697 _exptl_absorpt_correction_T_max 0.970 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 22297 _diffrn_reflns_av_R_equivalents 0.081 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.980 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 15 _diffrn_ambient_temperature 93.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6552 _reflns_number_gt 2627 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0615 _refine_ls_wR_factor_ref 0.1184 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6552 _refine_ls_number_parameters 423 _refine_ls_goodness_of_fit_ref 0.956 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.81 _refine_diff_density_min -1.16 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.07154(6) 0.49114(2) 0.43444(4) 0.04656(15) Uani 1.00 1 d . . . F(1) F -0.6119(5) 0.6562(2) 0.2072(4) 0.135(2) Uani 1.00 1 d . . . F(2) F -0.5986(4) 0.65239(19) -0.0178(3) 0.1108(19) Uani 1.00 1 d . . . F(3) F -0.2122(7) 0.5396(2) 0.0773(3) 0.205(3) Uani 1.00 1 d . . . F(4) F 0.3929(5) 0.61535(17) 0.4602(5) 0.119(2) Uani 1.00 1 d . . . F(5) F 0.4874(5) 0.74469(18) 0.7165(6) 0.159(2) Uani 1.00 1 d . . . F(6) F 0.2665(5) 0.71684(15) 0.8182(4) 0.0968(16) Uani 1.00 1 d . . . O(1) O -0.0862(4) 0.52506(14) 0.3017(3) 0.0493(12) Uani 1.00 1 d . . . O(2) O -0.2279(4) 0.54352(14) 0.4303(3) 0.0481(12) Uani 1.00 1 d . . . O(3) O 0.0460(4) 0.57114(14) 0.6095(3) 0.0480(12) Uani 1.00 1 d . . . O(4) O 0.1904(4) 0.55359(15) 0.4806(3) 0.0513(13) Uani 1.00 1 d . . . N(1) N 0.2207(5) 0.4825(2) 0.2918(3) 0.0501(16) Uani 1.00 1 d . . . N(2) N 0.2340(6) 0.2989(2) -0.3986(5) 0.066(2) Uani 1.00 1 d . . . C(1) C -0.1989(7) 0.5434(2) 0.3288(5) 0.0449(18) Uani 1.00 1 d . . . C(2) C -0.3128(7) 0.5692(2) 0.2313(5) 0.0473(19) Uani 1.00 1 d . . . C(3) C -0.4153(7) 0.5993(2) 0.2629(6) 0.064(2) Uani 1.00 1 d . . . C(4) C -0.5127(8) 0.6262(2) 0.1757(6) 0.071(2) Uani 1.00 1 d . . . C(5) C -0.5060(8) 0.6242(3) 0.0641(6) 0.077(2) Uani 1.00 1 d . . . C(6) C -0.4087(10) 0.5957(3) 0.0256(7) 0.128(4) Uani 1.00 1 d . . . C(7) C -0.3107(9) 0.5674(3) 0.1156(7) 0.105(3) Uani 1.00 1 d . . . C(8) C 0.1549(7) 0.5792(2) 0.5586(5) 0.0486(19) Uani 1.00 1 d . . . C(9) C 0.2448(7) 0.6235(2) 0.5994(5) 0.0474(19) Uani 1.00 1 d . . . C(10) C 0.3549(9) 0.6394(3) 0.5505(8) 0.083(3) Uani 1.00 1 d . . . C(11) C 0.4422(9) 0.6802(3) 0.5884(10) 0.119(4) Uani 1.00 1 d . . . C(12) C 0.4052(10) 0.7049(3) 0.6776(10) 0.099(3) Uani 1.00 1 d . . . C(13) C 0.2975(10) 0.6904(2) 0.7287(7) 0.074(2) Uani 1.00 1 d . . . C(14) C 0.2143(7) 0.6504(2) 0.6907(5) 0.059(2) Uani 1.00 1 d . . . C(15) C 0.3833(6) 0.4771(2) 0.3596(5) 0.071(2) Uani 1.00 1 d . . . C(16) C 0.2106(7) 0.5261(2) 0.2176(5) 0.061(2) Uani 1.00 1 d . . . C(17) C 0.1666(7) 0.4407(2) 0.2208(5) 0.0514(19) Uani 1.00 1 d . . . C(18) C 0.0271(6) 0.4434(2) 0.1364(5) 0.056(2) Uani 1.00 1 d . . . C(19) C -0.0311(7) 0.4028(2) 0.0684(5) 0.057(2) Uani 1.00 1 d . . . C(20) C 0.0424(7) 0.3599(2) 0.0836(5) 0.055(2) Uani 1.00 1 d . . . C(21) C 0.1784(7) 0.3567(2) 0.1709(5) 0.056(2) Uani 1.00 1 d . . . C(22) C 0.2387(7) 0.3967(2) 0.2360(5) 0.058(2) Uani 1.00 1 d . . . C(23) C -0.0193(7) 0.3171(2) 0.0069(6) 0.062(2) Uani 1.00 1 d . . . C(24) C 0.0483(7) 0.3133(2) -0.0994(5) 0.054(2) Uani 1.00 1 d . . . C(25) C 0.0022(6) 0.3419(2) -0.2009(5) 0.053(2) Uani 1.00 1 d . . . C(26) C 0.0632(6) 0.3379(2) -0.2974(6) 0.053(2) Uani 1.00 1 d . . . C(27) C 0.1770(7) 0.3046(2) -0.2986(6) 0.054(2) Uani 1.00 1 d . . . C(28) C 0.2265(7) 0.2762(2) -0.1967(5) 0.060(2) Uani 1.00 1 d . . . C(29) C 0.1625(7) 0.2809(2) -0.0998(6) 0.058(2) Uani 1.00 1 d . . . C(30) C 0.1625(8) 0.3228(2) -0.5058(6) 0.094(3) Uani 1.00 1 d . . . C(31) C 0.3290(8) 0.2589(3) -0.4016(6) 0.103(3) Uani 1.00 1 d . . . H(1) H -0.4193 0.6017 0.3435 0.073 Uiso 1.00 1 c R . . H(2) H -0.4058 0.5945 -0.0553 0.153 Uiso 1.00 1 c R . . H(3) H 0.5210 0.6899 0.5539 0.143 Uiso 1.00 1 c R . . H(4) H 0.1364 0.6411 0.7266 0.064 Uiso 1.00 1 c R . . H(5) H 0.4340 0.4571 0.3166 0.081 Uiso 1.00 1 c R . . H(6) H 0.3878 0.4636 0.4351 0.081 Uiso 1.00 1 c R . . H(7) H 0.4305 0.5073 0.3699 0.081 Uiso 1.00 1 c R . . H(8) H 0.1959 0.5529 0.2627 0.071 Uiso 1.00 1 c R . . H(9) H 0.1282 0.5232 0.1497 0.071 Uiso 1.00 1 c R . . H(10) H 0.3012 0.5298 0.1930 0.071 Uiso 1.00 1 c R . . H(11) H -0.0281 0.4722 0.1251 0.062 Uiso 1.00 1 c R . . H(12) H -0.1241 0.4053 0.0103 0.063 Uiso 1.00 1 c R . . H(13) H 0.2296 0.3272 0.1859 0.062 Uiso 1.00 1 c R . . H(14) H 0.3327 0.3939 0.2930 0.065 Uiso 1.00 1 c R . . H(15) H -0.1255 0.3201 -0.0205 0.070 Uiso 1.00 1 c R . . H(16) H 0.0042 0.2892 0.0536 0.070 Uiso 1.00 1 c R . . H(17) H -0.0737 0.3650 -0.2030 0.059 Uiso 1.00 1 c R . . H(18) H 0.0276 0.3578 -0.3643 0.060 Uiso 1.00 1 c R . . H(19) H 0.3042 0.2536 -0.1936 0.068 Uiso 1.00 1 c R . . H(20) H 0.1981 0.2613 -0.0322 0.063 Uiso 1.00 1 c R . . H(21) H 0.2704 0.2307 -0.4108 0.127 Uiso 1.00 1 c R . . H(22) H 0.4054 0.2573 -0.3295 0.127 Uiso 1.00 1 c R . . H(23) H 0.3741 0.2620 -0.4664 0.127 Uiso 1.00 1 c R . . H(24) H 0.1422 0.3008 -0.5697 0.111 Uiso 1.00 1 c R . . H(25) H 0.2269 0.3471 -0.5211 0.111 Uiso 1.00 1 c R . . H(26) H 0.0707 0.3364 -0.4980 0.111 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0548(3) 0.0422(3) 0.0337(2) -0.0055(2) -0.0059(2) 0.0016(2) F(1) 0.120(4) 0.162(5) 0.092(3) 0.086(3) -0.029(3) -0.028(3) F(2) 0.090(3) 0.153(4) 0.081(3) 0.041(3) 0.003(2) 0.054(3) F(3) 0.221(6) 0.342(9) 0.041(2) 0.215(6) 0.014(3) 0.018(4) F(4) 0.108(3) 0.074(3) 0.207(6) -0.029(2) 0.096(4) -0.025(3) F(5) 0.106(4) 0.077(3) 0.272(7) -0.047(3) 0.003(4) -0.045(4) F(6) 0.127(3) 0.051(2) 0.080(3) -0.005(2) -0.034(2) -0.013(2) O(1) 0.062(2) 0.045(2) 0.033(2) 0.002(2) -0.003(2) 0.0035(19) O(2) 0.053(2) 0.054(2) 0.031(2) 0.000(2) 0.0006(19) 0.007(2) O(3) 0.057(2) 0.036(2) 0.042(2) -0.003(2) -0.005(2) 0.0042(19) O(4) 0.067(2) 0.042(2) 0.039(2) -0.010(2) 0.002(2) 0.001(2) N(1) 0.038(2) 0.078(4) 0.028(2) -0.012(2) -0.004(2) 0.004(2) N(2) 0.071(4) 0.059(4) 0.060(3) 0.014(3) -0.001(3) 0.024(3) C(1) 0.057(4) 0.039(3) 0.031(3) -0.012(3) -0.003(3) 0.002(2) C(2) 0.053(3) 0.047(4) 0.038(3) -0.003(3) 0.004(3) 0.002(3) C(3) 0.072(4) 0.067(5) 0.044(4) 0.009(4) -0.001(3) -0.002(3) C(4) 0.056(4) 0.086(6) 0.059(4) 0.016(4) -0.006(3) -0.004(4) C(5) 0.069(5) 0.101(6) 0.053(4) 0.021(4) 0.002(4) 0.031(4) C(6) 0.132(8) 0.200(11) 0.049(5) 0.094(8) 0.017(5) 0.050(6) C(7) 0.103(7) 0.154(9) 0.052(5) 0.071(6) 0.011(4) 0.008(5) C(8) 0.058(4) 0.044(4) 0.032(3) 0.000(3) -0.010(3) 0.007(3) C(9) 0.044(3) 0.043(4) 0.047(3) -0.000(3) -0.004(3) 0.005(3) C(10) 0.063(5) 0.065(6) 0.124(8) -0.001(4) 0.029(5) -0.014(5) C(11) 0.059(5) 0.057(5) 0.242(13) -0.015(4) 0.040(6) -0.032(7) C(12) 0.064(5) 0.047(5) 0.168(10) -0.017(4) -0.001(6) -0.018(6) C(13) 0.087(6) 0.042(4) 0.069(5) -0.007(4) -0.028(4) 0.001(4) C(14) 0.062(4) 0.051(4) 0.046(3) -0.009(3) -0.017(3) 0.004(3) C(15) 0.064(4) 0.082(5) 0.056(4) -0.016(4) -0.009(3) -0.017(4) C(16) 0.068(4) 0.066(4) 0.043(3) -0.015(3) 0.003(3) 0.006(3) C(17) 0.058(4) 0.048(4) 0.041(3) -0.004(3) -0.001(3) -0.001(3) C(18) 0.066(4) 0.048(4) 0.040(3) 0.003(3) -0.010(3) 0.000(3) C(19) 0.069(4) 0.049(4) 0.038(3) 0.000(3) -0.013(3) 0.002(3) C(20) 0.064(4) 0.044(4) 0.047(3) -0.005(3) -0.006(3) -0.001(3) C(21) 0.065(4) 0.044(4) 0.048(3) -0.001(3) -0.006(3) 0.003(3) C(22) 0.047(3) 0.062(4) 0.054(4) -0.004(3) -0.006(3) 0.005(3) C(23) 0.064(4) 0.048(4) 0.063(4) -0.005(3) -0.002(3) -0.005(3) C(24) 0.063(4) 0.036(3) 0.051(4) -0.002(3) -0.007(3) -0.001(3) C(25) 0.049(3) 0.034(3) 0.063(4) 0.004(2) -0.007(3) 0.001(3) C(26) 0.047(3) 0.041(3) 0.062(4) 0.001(3) -0.007(3) 0.010(3) C(27) 0.053(4) 0.045(4) 0.052(4) -0.002(3) -0.007(3) 0.007(3) C(28) 0.053(4) 0.065(5) 0.052(4) 0.010(3) -0.002(3) 0.012(3) C(29) 0.061(4) 0.044(4) 0.053(4) -0.002(3) -0.016(3) 0.007(3) C(30) 0.079(5) 0.120(7) 0.078(5) 0.031(5) 0.009(4) 0.055(5) C(31) 0.090(6) 0.141(8) 0.087(6) 0.061(6) 0.035(4) 0.045(6) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.3024(7) yes . 3_566 Ru(1) O(1) 2.069(3) yes . . Ru(1) O(2) 2.089(3) yes . 3_566 Ru(1) O(3) 2.059(3) yes . 3_566 Ru(1) O(4) 2.072(4) yes . . Ru(1) N(1) 2.412(5) yes . . F(1) C(4) 1.358(10) yes . . F(2) C(5) 1.364(8) yes . . F(3) C(7) 1.354(12) yes . . F(4) C(10) 1.368(12) yes . . F(5) C(12) 1.365(10) yes . . F(6) C(13) 1.367(10) yes . . O(1) C(1) 1.265(8) yes . . O(2) C(1) 1.273(7) yes . . O(3) C(8) 1.302(8) yes . . O(4) C(8) 1.265(8) yes . . N(1) C(15) 1.511(7) yes . . N(1) C(16) 1.493(8) yes . . N(1) C(17) 1.455(8) yes . . N(2) C(27) 1.398(10) yes . . N(2) C(30) 1.425(9) yes . . N(2) C(31) 1.434(10) yes . . C(1) C(2) 1.522(8) yes . . C(2) C(3) 1.384(10) yes . . C(2) C(7) 1.351(10) yes . . C(3) C(4) 1.398(9) yes . . C(4) C(5) 1.316(11) yes . . C(5) C(6) 1.357(13) yes . . C(6) C(7) 1.440(12) yes . . C(8) C(9) 1.509(8) yes . . C(9) C(10) 1.353(12) yes . . C(9) C(14) 1.390(9) yes . . C(10) C(11) 1.409(11) yes . . C(11) C(12) 1.362(16) yes . . C(12) C(13) 1.337(14) yes . . C(13) C(14) 1.375(9) yes . . C(17) C(18) 1.406(7) yes . . C(17) C(22) 1.399(9) yes . . C(18) C(19) 1.419(8) yes . . C(19) C(20) 1.376(9) yes . . C(20) C(21) 1.401(7) yes . . C(20) C(23) 1.523(8) yes . . C(21) C(22) 1.396(8) yes . . C(23) C(24) 1.521(10) yes . . C(24) C(25) 1.406(9) yes . . C(24) C(29) 1.391(9) yes . . C(25) C(26) 1.379(10) yes . . C(26) C(27) 1.407(9) yes . . C(27) C(28) 1.410(9) yes . . C(28) C(29) 1.402(10) yes . . C(3) H(1) 0.950 no . . C(6) H(2) 0.950 no . . C(11) H(3) 0.950 no . . C(14) H(4) 0.950 no . . C(15) H(5) 0.950 no . . C(15) H(6) 0.950 no . . C(15) H(7) 0.950 no . . C(16) H(8) 0.950 no . . C(16) H(9) 0.950 no . . C(16) H(10) 0.950 no . . C(18) H(11) 0.950 no . . C(19) H(12) 0.950 no . . C(21) H(13) 0.950 no . . C(22) H(14) 0.950 no . . C(23) H(15) 0.950 no . . C(23) H(16) 0.950 no . . C(25) H(17) 0.950 no . . C(26) H(18) 0.950 no . . C(28) H(19) 0.950 no . . C(29) H(20) 0.950 no . . C(30) H(24) 0.950 no . . C(30) H(25) 0.950 no . . C(30) H(26) 0.950 no . . C(31) H(21) 0.950 no . . C(31) H(22) 0.950 no . . C(31) H(23) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 89.19(12) yes 3_566 . . Ru(1) Ru(1) O(2) 90.02(12) yes 3_566 . 3_566 Ru(1) Ru(1) O(3) 90.02(13) yes 3_566 . 3_566 Ru(1) Ru(1) O(4) 89.62(13) yes 3_566 . . Ru(1) Ru(1) N(1) 173.18(13) yes 3_566 . . O(1) Ru(1) O(2) 179.03(17) yes . . 3_566 O(1) Ru(1) O(3) 89.15(15) yes . . 3_566 O(1) Ru(1) O(4) 91.37(15) yes . . . O(1) Ru(1) N(1) 86.81(16) yes . . . O(2) Ru(1) O(3) 90.28(14) yes 3_566 . 3_566 O(2) Ru(1) O(4) 89.19(14) yes 3_566 . . O(2) Ru(1) N(1) 94.03(15) yes 3_566 . . O(3) Ru(1) O(4) 179.36(15) yes 3_566 . . O(3) Ru(1) N(1) 95.45(18) yes 3_566 . . O(4) Ru(1) N(1) 84.96(18) yes . . . Ru(1) O(1) C(1) 117.8(3) yes . . . Ru(1) O(2) C(1) 115.7(3) yes 3_566 . . Ru(1) O(3) C(8) 116.7(3) yes 3_566 . . Ru(1) O(4) C(8) 117.3(4) yes . . . Ru(1) N(1) C(15) 107.9(3) yes . . . Ru(1) N(1) C(16) 110.6(3) yes . . . Ru(1) N(1) C(17) 107.5(3) yes . . . C(15) N(1) C(16) 107.2(4) yes . . . C(15) N(1) C(17) 111.5(4) yes . . . C(16) N(1) C(17) 112.1(4) yes . . . C(27) N(2) C(30) 119.2(5) yes . . . C(27) N(2) C(31) 117.8(5) yes . . . C(30) N(2) C(31) 120.1(6) yes . . . O(1) C(1) O(2) 127.3(5) yes . . . O(1) C(1) C(2) 117.5(5) yes . . . O(2) C(1) C(2) 115.3(5) yes . . . C(1) C(2) C(3) 118.7(5) yes . . . C(1) C(2) C(7) 123.2(6) yes . . . C(3) C(2) C(7) 117.8(6) yes . . . C(2) C(3) C(4) 119.6(6) yes . . . F(1) C(4) C(3) 119.5(6) yes . . . F(1) C(4) C(5) 119.6(6) yes . . . C(3) C(4) C(5) 120.9(7) yes . . . F(2) C(5) C(4) 119.3(7) yes . . . F(2) C(5) C(6) 117.5(7) yes . . . C(4) C(5) C(6) 123.2(7) yes . . . C(5) C(6) C(7) 115.6(7) yes . . . F(3) C(7) C(2) 121.7(7) yes . . . F(3) C(7) C(6) 115.4(7) yes . . . C(2) C(7) C(6) 122.8(8) yes . . . O(3) C(8) O(4) 126.3(5) yes . . . O(3) C(8) C(9) 115.0(5) yes . . . O(4) C(8) C(9) 118.7(6) yes . . . C(8) C(9) C(10) 123.4(6) yes . . . C(8) C(9) C(14) 119.6(6) yes . . . C(10) C(9) C(14) 117.0(6) yes . . . F(4) C(10) C(9) 121.2(7) yes . . . F(4) C(10) C(11) 114.3(8) yes . . . C(9) C(10) C(11) 124.5(9) yes . . . C(10) C(11) C(12) 115.2(9) yes . . . F(5) C(12) C(11) 116.8(9) yes . . . F(5) C(12) C(13) 120.8(9) yes . . . C(11) C(12) C(13) 122.3(8) yes . . . F(6) C(13) C(12) 119.3(7) yes . . . F(6) C(13) C(14) 119.3(7) yes . . . C(12) C(13) C(14) 121.4(8) yes . . . C(9) C(14) C(13) 119.5(7) yes . . . N(1) C(17) C(18) 118.4(5) yes . . . N(1) C(17) C(22) 124.4(4) yes . . . C(18) C(17) C(22) 117.0(5) yes . . . C(17) C(18) C(19) 119.7(5) yes . . . C(18) C(19) C(20) 122.4(5) yes . . . C(19) C(20) C(21) 117.9(5) yes . . . C(19) C(20) C(23) 121.6(5) yes . . . C(21) C(20) C(23) 120.4(5) yes . . . C(20) C(21) C(22) 120.1(5) yes . . . C(17) C(22) C(21) 122.7(5) yes . . . C(20) C(23) C(24) 111.5(5) yes . . . C(23) C(24) C(25) 123.0(5) yes . . . C(23) C(24) C(29) 120.6(5) yes . . . C(25) C(24) C(29) 116.4(6) yes . . . C(24) C(25) C(26) 122.5(6) yes . . . C(25) C(26) C(27) 121.1(6) yes . . . N(2) C(27) C(26) 121.2(5) yes . . . N(2) C(27) C(28) 121.7(6) yes . . . C(26) C(27) C(28) 117.1(6) yes . . . C(27) C(28) C(29) 120.7(6) yes . . . C(24) C(29) C(28) 122.1(6) yes . . . C(2) C(3) H(1) 120.2 no . . . C(4) C(3) H(1) 120.2 no . . . C(5) C(6) H(2) 122.2 no . . . C(7) C(6) H(2) 122.2 no . . . C(10) C(11) H(3) 122.4 no . . . C(12) C(11) H(3) 122.4 no . . . C(9) C(14) H(4) 120.2 no . . . C(13) C(14) H(4) 120.2 no . . . N(1) C(15) H(5) 109.5 no . . . N(1) C(15) H(6) 109.4 no . . . N(1) C(15) H(7) 109.5 no . . . H(5) C(15) H(6) 109.5 no . . . H(5) C(15) H(7) 109.5 no . . . H(6) C(15) H(7) 109.5 no . . . N(1) C(16) H(8) 109.5 no . . . N(1) C(16) H(9) 109.5 no . . . N(1) C(16) H(10) 109.5 no . . . H(8) C(16) H(9) 109.5 no . . . H(8) C(16) H(10) 109.5 no . . . H(9) C(16) H(10) 109.5 no . . . C(17) C(18) H(11) 120.1 no . . . C(19) C(18) H(11) 120.1 no . . . C(18) C(19) H(12) 118.8 no . . . C(20) C(19) H(12) 118.8 no . . . C(20) C(21) H(13) 120.0 no . . . C(22) C(21) H(13) 119.9 no . . . C(17) C(22) H(14) 118.7 no . . . C(21) C(22) H(14) 118.6 no . . . C(20) C(23) H(15) 109.0 no . . . C(20) C(23) H(16) 109.0 no . . . C(24) C(23) H(15) 109.0 no . . . C(24) C(23) H(16) 108.9 no . . . H(15) C(23) H(16) 109.5 no . . . C(24) C(25) H(17) 118.7 no . . . C(26) C(25) H(17) 118.7 no . . . C(25) C(26) H(18) 119.4 no . . . C(27) C(26) H(18) 119.4 no . . . C(27) C(28) H(19) 119.7 no . . . C(29) C(28) H(19) 119.6 no . . . C(24) C(29) H(20) 119.0 no . . . C(28) C(29) H(20) 118.9 no . . . N(2) C(30) H(24) 109.5 no . . . N(2) C(30) H(25) 109.5 no . . . N(2) C(30) H(26) 109.4 no . . . H(24) C(30) H(25) 109.5 no . . . H(24) C(30) H(26) 109.5 no . . . H(25) C(30) H(26) 109.5 no . . . N(2) C(31) H(21) 109.4 no . . . N(2) C(31) H(22) 109.5 no . . . N(2) C(31) H(23) 109.5 no . . . H(21) C(31) H(22) 109.5 no . . . H(21) C(31) H(23) 109.5 no . . . H(22) C(31) H(23) 109.5 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) F(4) 3.151(8) ? . 1_455 F(1) C(25) 3.563(8) ? . 3_465 F(1) C(28) 3.541(9) ? . 2_455 F(2) F(6) 2.703(6) ? . 1_454 F(2) C(13) 3.059(9) ? . 1_454 F(2) C(14) 3.397(7) ? . 1_454 F(3) C(18) 3.378(9) ? . 3_565 F(3) C(19) 3.520(9) ? . 3_565 F(4) F(1) 3.151(8) ? . 1_655 F(4) C(3) 3.254(10) ? . 1_655 F(5) F(6) 2.760(6) ? . 4_565 F(5) C(13) 3.356(10) ? . 4_565 F(5) C(30) 3.329(9) ? . 2_555 F(6) F(2) 2.703(6) ? . 1_656 F(6) F(5) 2.760(6) ? . 4_465 O(3) C(30) 3.596(8) ? . 3_565 N(2) C(3) 3.493(8) ? . 3_565 C(2) C(26) 3.442(8) ? . 3_565 C(3) F(4) 3.254(10) ? . 1_455 C(3) N(2) 3.493(8) ? . 3_565 C(3) C(27) 3.443(9) ? . 3_565 C(13) F(2) 3.059(9) ? . 1_656 C(13) F(5) 3.356(10) ? . 4_465 C(14) F(2) 3.397(7) ? . 1_656 C(18) F(3) 3.378(9) ? . 3_565 C(19) F(3) 3.520(9) ? . 3_565 C(25) F(1) 3.563(8) ? . 3_465 C(26) C(2) 3.442(8) ? . 3_565 C(26) C(31) 3.499(10) ? . 4_455 C(27) C(3) 3.443(9) ? . 3_565 C(27) C(31) 3.595(10) ? . 4_455 C(28) F(1) 3.541(9) ? . 2_445 C(30) F(5) 3.329(9) ? . 2_545 C(30) O(3) 3.596(8) ? . 3_565 C(31) C(26) 3.499(10) ? . 4_555 C(31) C(27) 3.595(10) ? . 4_555 F(1) H(8) 3.549 ? . 1_455 F(1) H(12) 3.494 ? . 3_465 F(1) H(15) 2.889 ? . 3_465 F(1) H(17) 2.934 ? . 3_465 F(1) H(19) 3.250 ? . 2_455 F(1) H(20) 3.575 ? . 2_455 F(1) H(22) 3.199 ? . 3_565 F(2) H(4) 3.352 ? . 1_454 F(2) H(12) 3.040 ? . 3_465 F(2) H(15) 2.787 ? . 3_465 F(2) H(20) 3.301 ? . 2_455 F(3) H(9) 3.426 ? . 3_565 F(4) H(1) 2.476 ? . 1_655 F(4) H(5) 3.375 ? . 3_666 F(4) H(6) 3.044 ? . 3_666 F(4) H(14) 3.321 ? . 3_666 F(4) H(21) 3.572 ? . 2_555 F(4) H(25) 3.543 ? . 3_665 F(5) H(4) 3.493 ? . 4_565 F(5) H(13) 3.436 ? . 2_556 F(5) H(13) 3.267 ? . 3_666 F(5) H(16) 2.939 ? . 2_556 F(5) H(23) 3.460 ? . 3_665 F(5) H(24) 2.414 ? . 2_555 F(5) H(26) 3.574 ? . 2_555 F(6) H(13) 3.117 ? . 2_556 F(6) H(16) 3.043 ? . 2_556 F(6) H(20) 2.734 ? . 2_556 O(1) H(18) 3.401 ? . 3_565 O(2) H(7) 3.202 ? . 1_455 O(2) H(18) 3.526 ? . 3_565 O(2) H(25) 3.265 ? . 3_565 O(3) H(18) 3.414 ? . 3_565 O(3) H(25) 3.372 ? . 3_565 O(3) H(26) 2.992 ? . 3_565 O(4) H(18) 3.276 ? . 3_565 N(2) H(1) 3.261 ? . 3_565 N(2) H(3) 3.232 ? . 3_665 C(1) H(18) 3.177 ? . 3_565 C(2) H(18) 3.386 ? . 3_565 C(3) H(7) 3.343 ? . 1_455 C(3) H(10) 3.196 ? . 1_455 C(3) H(25) 3.422 ? . 3_565 C(4) H(10) 3.247 ? . 1_455 C(5) H(12) 3.389 ? . 3_465 C(8) H(18) 3.031 ? . 3_565 C(8) H(26) 3.120 ? . 3_565 C(9) H(18) 3.253 ? . 3_565 C(9) H(26) 3.056 ? . 3_565 C(10) H(5) 3.475 ? . 3_666 C(10) H(14) 3.131 ? . 3_666 C(10) H(21) 3.111 ? . 2_555 C(11) H(13) 3.471 ? . 3_666 C(11) H(14) 3.022 ? . 3_666 C(11) H(21) 2.844 ? . 2_555 C(11) H(23) 2.952 ? . 3_665 C(11) H(24) 3.487 ? . 2_555 C(11) H(25) 3.407 ? . 3_665 C(12) H(13) 3.450 ? . 3_666 C(12) H(21) 3.203 ? . 2_555 C(12) H(23) 3.472 ? . 2_555 C(12) H(24) 2.972 ? . 2_555 C(14) H(24) 3.502 ? . 3_565 C(14) H(26) 3.011 ? . 3_565 C(15) H(6) 3.226 ? . 3_666 C(15) H(7) 3.213 ? . 3_666 C(16) H(12) 3.218 ? . 3_565 C(16) H(17) 3.310 ? . 3_565 C(17) H(2) 3.409 ? . 3_565 C(18) H(9) 3.410 ? . 3_565 C(19) H(9) 3.235 ? . 3_565 C(21) H(2) 3.076 ? . 3_565 C(21) H(24) 3.493 ? . 1_556 C(21) H(25) 3.509 ? . 1_556 C(22) H(2) 2.905 ? . 3_565 C(22) H(25) 3.180 ? . 1_556 C(23) H(19) 3.188 ? . 4_455 C(23) H(20) 3.353 ? . 4_455 C(24) H(19) 2.924 ? . 4_455 C(24) H(22) 3.332 ? . 4_455 C(25) H(8) 3.462 ? . 3_565 C(25) H(19) 3.265 ? . 4_455 C(25) H(21) 3.479 ? . 4_455 C(25) H(22) 3.197 ? . 4_455 C(26) H(21) 3.306 ? . 4_455 C(26) H(22) 3.031 ? . 4_455 C(27) H(1) 3.577 ? . 3_565 C(27) H(22) 2.991 ? . 4_455 C(27) H(23) 3.515 ? . 4_455 C(28) H(15) 3.471 ? . 4_555 C(28) H(22) 3.111 ? . 4_455 C(29) H(15) 3.446 ? . 4_555 C(29) H(19) 3.338 ? . 4_455 C(29) H(22) 3.273 ? . 4_455 C(30) H(1) 3.382 ? . 3_565 C(30) H(3) 3.112 ? . 3_665 C(30) H(4) 3.410 ? . 3_565 C(31) H(3) 2.889 ? . 3_665 H(1) F(4) 2.476 ? . 1_455 H(1) N(2) 3.261 ? . 3_565 H(1) C(27) 3.577 ? . 3_565 H(1) C(30) 3.382 ? . 3_565 H(1) H(7) 3.049 ? . 1_455 H(1) H(10) 3.392 ? . 1_455 H(1) H(25) 2.767 ? . 3_565 H(2) C(17) 3.409 ? . 3_565 H(2) C(21) 3.076 ? . 3_565 H(2) C(22) 2.905 ? . 3_565 H(2) H(5) 3.322 ? . 3_565 H(2) H(13) 3.322 ? . 3_565 H(2) H(14) 3.022 ? . 3_565 H(3) N(2) 3.232 ? . 3_665 H(3) C(30) 3.112 ? . 3_665 H(3) C(31) 2.889 ? . 3_665 H(3) H(13) 3.342 ? . 3_666 H(3) H(14) 3.063 ? . 3_666 H(3) H(21) 3.003 ? . 2_555 H(3) H(22) 3.221 ? . 3_665 H(3) H(23) 2.074 ? . 3_665 H(3) H(24) 3.497 ? . 2_555 H(3) H(24) 3.060 ? . 3_665 H(3) H(25) 2.650 ? . 3_665 H(4) F(2) 3.352 ? . 1_656 H(4) F(5) 3.493 ? . 4_465 H(4) C(30) 3.410 ? . 3_565 H(4) H(24) 3.196 ? . 3_565 H(4) H(25) 3.598 ? . 3_565 H(4) H(26) 2.925 ? . 3_565 H(5) F(4) 3.375 ? . 3_666 H(5) C(10) 3.475 ? . 3_666 H(5) H(2) 3.322 ? . 3_565 H(6) F(4) 3.044 ? . 3_666 H(6) C(15) 3.226 ? . 3_666 H(6) H(6) 3.033 ? . 3_666 H(6) H(7) 2.590 ? . 3_666 H(7) O(2) 3.202 ? . 1_655 H(7) C(3) 3.343 ? . 1_655 H(7) C(15) 3.213 ? . 3_666 H(7) H(1) 3.049 ? . 1_655 H(7) H(6) 2.590 ? . 3_666 H(7) H(7) 3.005 ? . 3_666 H(8) F(1) 3.549 ? . 1_655 H(8) C(25) 3.462 ? . 3_565 H(8) H(12) 3.296 ? . 3_565 H(8) H(17) 2.593 ? . 3_565 H(9) F(3) 3.426 ? . 3_565 H(9) C(18) 3.410 ? . 3_565 H(9) C(19) 3.235 ? . 3_565 H(9) H(11) 3.100 ? . 3_565 H(9) H(12) 2.739 ? . 3_565 H(9) H(17) 3.278 ? . 3_565 H(10) C(3) 3.196 ? . 1_655 H(10) C(4) 3.247 ? . 1_655 H(10) H(1) 3.392 ? . 1_655 H(10) H(12) 3.109 ? . 3_565 H(11) H(9) 3.100 ? . 3_565 H(11) H(11) 3.458 ? . 3_565 H(12) F(1) 3.494 ? . 3_465 H(12) F(2) 3.040 ? . 3_465 H(12) C(5) 3.389 ? . 3_465 H(12) C(16) 3.218 ? . 3_565 H(12) H(8) 3.296 ? . 3_565 H(12) H(9) 2.739 ? . 3_565 H(12) H(10) 3.109 ? . 3_565 H(13) F(5) 3.436 ? . 2_546 H(13) F(5) 3.267 ? . 3_666 H(13) F(6) 3.117 ? . 2_546 H(13) C(11) 3.471 ? . 3_666 H(13) C(12) 3.450 ? . 3_666 H(13) H(2) 3.322 ? . 3_565 H(13) H(3) 3.342 ? . 3_666 H(13) H(24) 3.228 ? . 1_556 H(13) H(25) 3.461 ? . 1_556 H(14) F(4) 3.321 ? . 3_666 H(14) C(10) 3.131 ? . 3_666 H(14) C(11) 3.022 ? . 3_666 H(14) H(2) 3.022 ? . 3_565 H(14) H(3) 3.063 ? . 3_666 H(14) H(25) 2.901 ? . 1_556 H(15) F(1) 2.889 ? . 3_465 H(15) F(2) 2.787 ? . 3_465 H(15) C(28) 3.471 ? . 4_455 H(15) C(29) 3.446 ? . 4_455 H(15) H(19) 2.856 ? . 4_455 H(15) H(20) 2.796 ? . 4_455 H(16) F(5) 2.939 ? . 2_546 H(16) F(6) 3.043 ? . 2_546 H(16) H(19) 3.234 ? . 4_455 H(16) H(20) 3.084 ? . 4_455 H(17) F(1) 2.934 ? . 3_465 H(17) C(16) 3.310 ? . 3_565 H(17) H(8) 2.593 ? . 3_565 H(17) H(9) 3.278 ? . 3_565 H(17) H(19) 3.542 ? . 4_455 H(18) O(1) 3.401 ? . 3_565 H(18) O(2) 3.526 ? . 3_565 H(18) O(3) 3.414 ? . 3_565 H(18) O(4) 3.276 ? . 3_565 H(18) C(1) 3.177 ? . 3_565 H(18) C(2) 3.386 ? . 3_565 H(18) C(8) 3.031 ? . 3_565 H(18) C(9) 3.253 ? . 3_565 H(18) H(21) 3.387 ? . 4_455 H(18) H(22) 3.495 ? . 4_455 H(19) F(1) 3.250 ? . 2_445 H(19) C(23) 3.188 ? . 4_555 H(19) C(24) 2.924 ? . 4_555 H(19) C(25) 3.265 ? . 4_555 H(19) C(29) 3.338 ? . 4_555 H(19) H(15) 2.856 ? . 4_555 H(19) H(16) 3.234 ? . 4_555 H(19) H(17) 3.542 ? . 4_555 H(20) F(1) 3.575 ? . 2_445 H(20) F(2) 3.301 ? . 2_445 H(20) F(6) 2.734 ? . 2_546 H(20) C(23) 3.353 ? . 4_555 H(20) H(15) 2.796 ? . 4_555 H(20) H(16) 3.084 ? . 4_555 H(21) F(4) 3.572 ? . 2_545 H(21) C(10) 3.111 ? . 2_545 H(21) C(11) 2.844 ? . 2_545 H(21) C(12) 3.203 ? . 2_545 H(21) C(25) 3.479 ? . 4_555 H(21) C(26) 3.306 ? . 4_555 H(21) H(3) 3.003 ? . 2_545 H(21) H(18) 3.387 ? . 4_555 H(21) H(23) 3.536 ? . 4_455 H(22) F(1) 3.199 ? . 3_565 H(22) C(24) 3.332 ? . 4_555 H(22) C(25) 3.197 ? . 4_555 H(22) C(26) 3.031 ? . 4_555 H(22) C(27) 2.991 ? . 4_555 H(22) C(28) 3.111 ? . 4_555 H(22) C(29) 3.273 ? . 4_555 H(22) H(3) 3.221 ? . 3_665 H(22) H(18) 3.495 ? . 4_555 H(23) F(5) 3.460 ? . 3_665 H(23) C(11) 2.952 ? . 3_665 H(23) C(12) 3.472 ? . 2_545 H(23) C(27) 3.515 ? . 4_555 H(23) H(3) 2.074 ? . 3_665 H(23) H(21) 3.536 ? . 4_555 H(23) H(24) 3.481 ? . 4_555 H(23) H(26) 3.382 ? . 4_555 H(24) F(5) 2.414 ? . 2_545 H(24) C(11) 3.487 ? . 2_545 H(24) C(12) 2.972 ? . 2_545 H(24) C(14) 3.502 ? . 3_565 H(24) C(21) 3.493 ? . 1_554 H(24) H(3) 3.497 ? . 2_545 H(24) H(3) 3.060 ? . 3_665 H(24) H(4) 3.196 ? . 3_565 H(24) H(13) 3.228 ? . 1_554 H(24) H(23) 3.481 ? . 4_455 H(25) F(4) 3.543 ? . 3_665 H(25) O(2) 3.265 ? . 3_565 H(25) O(3) 3.372 ? . 3_565 H(25) C(3) 3.422 ? . 3_565 H(25) C(11) 3.407 ? . 3_665 H(25) C(21) 3.509 ? . 1_554 H(25) C(22) 3.180 ? . 1_554 H(25) H(1) 2.767 ? . 3_565 H(25) H(3) 2.650 ? . 3_665 H(25) H(4) 3.598 ? . 3_565 H(25) H(13) 3.461 ? . 1_554 H(25) H(14) 2.901 ? . 1_554 H(26) F(5) 3.574 ? . 2_545 H(26) O(3) 2.992 ? . 3_565 H(26) C(8) 3.120 ? . 3_565 H(26) C(9) 3.056 ? . 3_565 H(26) C(14) 3.011 ? . 3_565 H(26) H(4) 2.925 ? . 3_565 H(26) H(23) 3.382 ? . 4_455 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC766140_r.cif' data_Ru2-245F3PhCO2 _database_code_depnum_ccdc_archive 'CCDC 766140' #TrackingRef 'CCDC766140_r.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H24 F12 O10 Ru2 ' _chemical_formula_moiety 'C36 H24 F12 O10 Ru2 ' _chemical_formula_weight 1046.70 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.2572(16) _cell_length_b 19.413(3) _cell_length_c 10.1835(17) _cell_angle_alpha 90.0000 _cell_angle_beta 103.330(2) _cell_angle_gamma 90.0000 _cell_volume 1780.7(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4698 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour brown _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _exptl_crystal_density_diffrn 1.952 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032.00 _exptl_absorpt_coefficient_mu 0.972 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.816 _exptl_absorpt_correction_T_max 0.971 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 14500 _diffrn_reflns_av_R_equivalents 0.056 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 9 _diffrn_ambient_temperature 93.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4072 _reflns_number_gt 3157 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0471 _refine_ls_wR_factor_ref 0.1130 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4072 _refine_ls_number_parameters 272 _refine_ls_goodness_of_fit_ref 1.123 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 2.41 _refine_diff_density_min -0.97 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.39681(3) 0.524180(15) 0.43399(3) 0.01257(11) Uani 1.00 1 d . . . F(1) F 0.3925(2) 0.45185(12) 0.0029(2) 0.0243(5) Uani 1.00 1 d . . . F(2) F 0.6847(3) 0.28434(13) -0.1402(2) 0.0336(6) Uani 1.00 1 d . . . F(3) F 0.8388(2) 0.26445(12) 0.1165(2) 0.0257(5) Uani 1.00 1 d . . . F(4) F 0.0670(2) 0.34703(12) 0.3397(2) 0.0247(5) Uani 1.00 1 d . . . F(5) F 0.0627(2) 0.13317(12) 0.5487(2) 0.0288(5) Uani 1.00 1 d . . . F(6) F 0.3222(2) 0.16183(11) 0.7223(2) 0.0256(5) Uani 1.00 1 d . . . O(1) O 0.4513(2) 0.48228(12) 0.2647(2) 0.0149(5) Uani 1.00 1 d . . . O(2) O 0.6536(2) 0.43365(13) 0.3961(2) 0.0152(5) Uani 1.00 1 d . . . O(3) O 0.2812(2) 0.43447(12) 0.4507(2) 0.0142(5) Uani 1.00 1 d . . . O(4) O 0.4858(2) 0.38681(13) 0.5817(2) 0.0165(5) Uani 1.00 1 d . . . O(5) O 0.1717(2) 0.56458(13) 0.3049(2) 0.0168(5) Uani 1.00 1 d . . . C(1) C 0.5630(4) 0.44281(19) 0.2832(3) 0.0149(7) Uani 1.00 1 d . . . C(2) C 0.5904(4) 0.40261(19) 0.1669(3) 0.0147(7) Uani 1.00 1 d . . . C(3) C 0.5091(4) 0.4085(2) 0.0346(4) 0.0192(8) Uani 1.00 1 d . . . C(4) C 0.5390(4) 0.3707(2) -0.0708(4) 0.0243(9) Uani 1.00 1 d . . . C(5) C 0.6520(4) 0.3229(2) -0.0410(4) 0.0224(8) Uani 1.00 1 d . . . C(6) C 0.7320(4) 0.3133(2) 0.0900(4) 0.0193(8) Uani 1.00 1 d . . . C(7) C 0.7043(4) 0.35335(19) 0.1926(3) 0.0159(7) Uani 1.00 1 d . . . C(8) C 0.3507(4) 0.38498(18) 0.5161(3) 0.0140(7) Uani 1.00 1 d . . . C(9) C 0.2711(4) 0.31839(19) 0.5209(3) 0.0168(7) Uani 1.00 1 d . . . C(10) C 0.1358(4) 0.30239(19) 0.4354(3) 0.0176(8) Uani 1.00 1 d . . . C(11) C 0.0636(4) 0.2399(2) 0.4401(4) 0.0213(8) Uani 1.00 1 d . . . C(12) C 0.1296(4) 0.1936(2) 0.5377(4) 0.0193(8) Uani 1.00 1 d . . . C(13) C 0.2627(4) 0.20818(19) 0.6264(4) 0.0201(8) Uani 1.00 1 d . . . C(14) C 0.3350(4) 0.26914(19) 0.6167(3) 0.0167(7) Uani 1.00 1 d . . . C(15) C 0.1057(4) 0.5231(2) 0.1866(4) 0.0235(9) Uani 1.00 1 d . . . C(16) C -0.0489(4) 0.5061(2) 0.2016(4) 0.0263(9) Uani 1.00 1 d . . . C(17) C -0.0891(4) 0.5677(2) 0.2774(4) 0.0205(8) Uani 1.00 1 d . . . C(18) C 0.0583(4) 0.5832(2) 0.3751(4) 0.0241(9) Uani 1.00 1 d . . . H(1) H 0.4837 0.3774 -0.1608 0.029 Uiso 1.00 1 c R . . H(2) H 0.7628 0.3476 0.2818 0.019 Uiso 1.00 1 c R . . H(3) H -0.0275 0.2297 0.3783 0.026 Uiso 1.00 1 c R . . H(4) H 0.4289 0.2778 0.6755 0.020 Uiso 1.00 1 c R . . H(5) H 0.1639 0.4805 0.1844 0.028 Uiso 1.00 1 c R . . H(6) H 0.1018 0.5494 0.1026 0.028 Uiso 1.00 1 c R . . H(7) H -0.0494 0.4631 0.2537 0.032 Uiso 1.00 1 c R . . H(8) H -0.1185 0.5011 0.1124 0.032 Uiso 1.00 1 c R . . H(9) H -0.1670 0.5561 0.3259 0.025 Uiso 1.00 1 c R . . H(10) H -0.1229 0.6070 0.2161 0.025 Uiso 1.00 1 c R . . H(11) H 0.0654 0.6327 0.3993 0.029 Uiso 1.00 1 c R . . H(12) H 0.0689 0.5557 0.4587 0.029 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.01344(18) 0.01096(17) 0.01321(17) 0.00075(11) 0.00289(12) -0.00060(11) F(1) 0.0229(12) 0.0296(12) 0.0180(12) 0.0094(10) -0.0001(9) -0.0025(10) F(2) 0.0406(16) 0.0371(15) 0.0226(13) 0.0127(12) 0.0065(11) -0.0129(11) F(3) 0.0253(13) 0.0236(12) 0.0275(13) 0.0115(10) 0.0049(10) -0.0042(10) F(4) 0.0204(12) 0.0225(12) 0.0276(13) -0.0026(10) -0.0019(10) 0.0066(10) F(5) 0.0374(14) 0.0178(12) 0.0318(14) -0.0098(10) 0.0091(11) 0.0012(10) F(6) 0.0275(13) 0.0189(12) 0.0300(13) 0.0008(10) 0.0057(11) 0.0102(10) O(1) 0.0148(13) 0.0163(13) 0.0126(12) 0.0040(10) 0.0013(10) -0.0022(10) O(2) 0.0160(13) 0.0196(13) 0.0088(11) 0.0030(10) 0.0004(10) -0.0032(10) O(3) 0.0126(12) 0.0131(12) 0.0161(13) -0.0001(10) 0.0019(10) 0.0016(10) O(4) 0.0174(13) 0.0128(12) 0.0176(13) -0.0006(10) 0.0006(11) 0.0032(10) O(5) 0.0136(13) 0.0190(13) 0.0171(13) 0.0007(10) 0.0024(10) -0.0020(10) C(1) 0.0148(18) 0.0126(17) 0.0185(18) -0.0018(14) 0.0061(15) 0.0003(14) C(2) 0.0153(18) 0.0161(18) 0.0145(18) -0.0018(14) 0.0073(14) -0.0015(14) C(3) 0.0167(19) 0.0198(19) 0.020(2) 0.0035(16) 0.0026(15) -0.0014(15) C(4) 0.026(2) 0.027(2) 0.017(2) 0.0050(18) -0.0005(17) -0.0041(17) C(5) 0.031(2) 0.021(2) 0.0155(19) 0.0039(17) 0.0064(17) -0.0104(16) C(6) 0.023(2) 0.0162(18) 0.020(2) 0.0053(16) 0.0078(16) 0.0033(16) C(7) 0.0165(18) 0.0149(18) 0.0160(18) -0.0013(15) 0.0027(15) -0.0001(14) C(8) 0.0167(18) 0.0129(17) 0.0134(17) -0.0001(14) 0.0054(14) -0.0031(14) C(9) 0.0198(19) 0.0129(17) 0.0181(18) 0.0002(15) 0.0051(15) -0.0031(14) C(10) 0.021(2) 0.0158(18) 0.0169(19) 0.0020(16) 0.0055(15) -0.0002(15) C(11) 0.022(2) 0.021(2) 0.020(2) -0.0042(16) 0.0038(16) -0.0029(16) C(12) 0.023(2) 0.0141(18) 0.023(2) -0.0069(16) 0.0096(16) -0.0037(16) C(13) 0.028(2) 0.0137(18) 0.021(2) 0.0032(16) 0.0115(17) 0.0040(15) C(14) 0.0161(18) 0.0160(18) 0.0176(19) 0.0032(15) 0.0030(15) -0.0040(15) C(15) 0.021(2) 0.029(2) 0.018(2) 0.0024(17) 0.0016(17) -0.0075(16) C(16) 0.024(2) 0.026(2) 0.028(2) -0.0037(18) 0.0063(18) -0.0052(19) C(17) 0.0179(19) 0.026(2) 0.0187(19) 0.0003(16) 0.0060(16) 0.0010(16) C(18) 0.017(2) 0.028(2) 0.028(2) 0.0041(17) 0.0063(17) -0.0084(18) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2703(3) yes . 3_666 Ru(1) O(1) 2.070(2) yes . . Ru(1) O(2) 2.063(2) yes . 3_666 Ru(1) O(3) 2.071(2) yes . . Ru(1) O(4) 2.067(2) yes . 3_666 Ru(1) O(5) 2.329(2) yes . . F(1) C(3) 1.347(4) yes . . F(2) C(5) 1.347(5) yes . . F(3) C(6) 1.352(4) yes . . F(4) C(10) 1.349(4) yes . . F(5) C(12) 1.343(4) yes . . F(6) C(13) 1.348(4) yes . . O(1) C(1) 1.266(4) yes . . O(2) C(1) 1.270(4) yes . . O(3) C(8) 1.258(4) yes . . O(4) C(8) 1.275(4) yes . . O(5) C(15) 1.461(4) yes . . O(5) C(18) 1.445(5) yes . . C(1) C(2) 1.488(5) yes . . C(2) C(3) 1.389(5) yes . . C(2) C(7) 1.403(5) yes . . C(3) C(4) 1.380(6) yes . . C(4) C(5) 1.380(5) yes . . C(5) C(6) 1.380(5) yes . . C(6) C(7) 1.373(5) yes . . C(8) C(9) 1.494(5) yes . . C(9) C(10) 1.386(5) yes . . C(9) C(14) 1.396(5) yes . . C(10) C(11) 1.390(5) yes . . C(11) C(12) 1.375(5) yes . . C(12) C(13) 1.379(5) yes . . C(13) C(14) 1.374(5) yes . . C(15) C(16) 1.510(6) yes . . C(16) C(17) 1.516(6) yes . . C(17) C(18) 1.522(5) yes . . C(4) H(1) 0.950 no . . C(7) H(2) 0.950 no . . C(11) H(3) 0.950 no . . C(14) H(4) 0.950 no . . C(15) H(5) 0.990 no . . C(15) H(6) 0.990 no . . C(16) H(7) 0.990 no . . C(16) H(8) 0.990 no . . C(17) H(9) 0.990 no . . C(17) H(10) 0.990 no . . C(18) H(11) 0.990 no . . C(18) H(12) 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 89.85(6) yes 3_666 . . Ru(1) Ru(1) O(2) 89.40(6) yes 3_666 . 3_666 Ru(1) Ru(1) O(3) 89.07(6) yes 3_666 . . Ru(1) Ru(1) O(4) 90.33(6) yes 3_666 . 3_666 Ru(1) Ru(1) O(5) 174.21(6) yes 3_666 . . O(1) Ru(1) O(2) 179.00(9) yes . . 3_666 O(1) Ru(1) O(3) 88.15(10) yes . . . O(1) Ru(1) O(4) 91.76(10) yes . . 3_666 O(1) Ru(1) O(5) 91.17(9) yes . . . O(2) Ru(1) O(3) 92.50(10) yes 3_666 . . O(2) Ru(1) O(4) 87.58(10) yes 3_666 . 3_666 O(2) Ru(1) O(5) 89.64(9) yes 3_666 . . O(3) Ru(1) O(4) 179.39(9) yes . . 3_666 O(3) Ru(1) O(5) 85.27(8) yes . . . O(4) Ru(1) O(5) 95.33(9) yes 3_666 . . Ru(1) O(1) C(1) 117.5(2) yes . . . Ru(1) O(2) C(1) 118.3(2) yes 3_666 . . Ru(1) O(3) C(8) 118.4(2) yes . . . Ru(1) O(4) C(8) 116.9(2) yes 3_666 . . Ru(1) O(5) C(15) 115.4(2) yes . . . Ru(1) O(5) C(18) 117.5(2) yes . . . C(15) O(5) C(18) 109.4(2) yes . . . O(1) C(1) O(2) 124.5(3) yes . . . O(1) C(1) C(2) 118.8(3) yes . . . O(2) C(1) C(2) 116.7(3) yes . . . C(1) C(2) C(3) 125.1(3) yes . . . C(1) C(2) C(7) 117.9(3) yes . . . C(3) C(2) C(7) 116.9(3) yes . . . F(1) C(3) C(2) 120.6(3) yes . . . F(1) C(3) C(4) 116.1(3) yes . . . C(2) C(3) C(4) 123.4(3) yes . . . C(3) C(4) C(5) 117.7(3) yes . . . F(2) C(5) C(4) 119.9(3) yes . . . F(2) C(5) C(6) 119.2(3) yes . . . C(4) C(5) C(6) 120.9(4) yes . . . F(3) C(6) C(5) 119.4(3) yes . . . F(3) C(6) C(7) 120.1(3) yes . . . C(5) C(6) C(7) 120.5(3) yes . . . C(2) C(7) C(6) 120.5(3) yes . . . O(3) C(8) O(4) 125.2(3) yes . . . O(3) C(8) C(9) 118.8(3) yes . . . O(4) C(8) C(9) 116.0(3) yes . . . C(8) C(9) C(10) 123.7(3) yes . . . C(8) C(9) C(14) 118.9(3) yes . . . C(10) C(9) C(14) 117.5(3) yes . . . F(4) C(10) C(9) 121.2(3) yes . . . F(4) C(10) C(11) 115.7(3) yes . . . C(9) C(10) C(11) 123.1(3) yes . . . C(10) C(11) C(12) 117.3(3) yes . . . F(5) C(12) C(11) 119.7(3) yes . . . F(5) C(12) C(13) 119.0(3) yes . . . C(11) C(12) C(13) 121.3(3) yes . . . F(6) C(13) C(12) 119.4(3) yes . . . F(6) C(13) C(14) 120.2(3) yes . . . C(12) C(13) C(14) 120.4(3) yes . . . C(9) C(14) C(13) 120.3(3) yes . . . O(5) C(15) C(16) 105.3(3) yes . . . C(15) C(16) C(17) 103.2(3) yes . . . C(16) C(17) C(18) 101.5(3) yes . . . O(5) C(18) C(17) 105.8(3) yes . . . C(3) C(4) H(1) 121.2 no . . . C(5) C(4) H(1) 121.2 no . . . C(2) C(7) H(2) 119.7 no . . . C(6) C(7) H(2) 119.7 no . . . C(10) C(11) H(3) 121.4 no . . . C(12) C(11) H(3) 121.4 no . . . C(9) C(14) H(4) 119.8 no . . . C(13) C(14) H(4) 119.8 no . . . O(5) C(15) H(5) 110.7 no . . . O(5) C(15) H(6) 110.7 no . . . C(16) C(15) H(5) 110.7 no . . . C(16) C(15) H(6) 110.7 no . . . H(5) C(15) H(6) 108.8 no . . . C(15) C(16) H(7) 111.1 no . . . C(15) C(16) H(8) 111.1 no . . . C(17) C(16) H(7) 111.1 no . . . C(17) C(16) H(8) 111.1 no . . . H(7) C(16) H(8) 109.1 no . . . C(16) C(17) H(9) 111.5 no . . . C(16) C(17) H(10) 111.5 no . . . C(18) C(17) H(9) 111.5 no . . . C(18) C(17) H(10) 111.5 no . . . H(9) C(17) H(10) 109.3 no . . . O(5) C(18) H(11) 110.6 no . . . O(5) C(18) H(12) 110.6 no . . . C(17) C(18) H(11) 110.6 no . . . C(17) C(18) H(12) 110.6 no . . . H(11) C(18) H(12) 108.7 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) F(1) 2.741(3) ? . 3_665 F(1) F(5) 3.595(3) ? . 4_554 F(1) F(6) 3.310(3) ? . 4_554 F(1) C(2) 3.336(4) ? . 3_665 F(1) C(3) 2.912(4) ? . 3_665 F(1) C(4) 3.541(4) ? . 3_665 F(1) C(16) 3.474(4) ? . 3_565 F(1) C(17) 3.534(4) ? . 3_565 F(2) F(3) 3.271(3) ? . 4_554 F(2) C(6) 3.448(4) ? . 4_554 F(2) C(7) 3.196(4) ? . 4_554 F(2) C(11) 3.446(4) ? . 4_654 F(3) F(2) 3.271(3) ? . 4_555 F(3) F(4) 3.160(3) ? . 1_655 F(3) F(5) 3.063(3) ? . 4_654 F(3) C(11) 3.501(4) ? . 1_655 F(3) C(11) 3.048(5) ? . 4_654 F(3) C(12) 3.091(5) ? . 4_654 F(4) F(3) 3.160(3) ? . 1_455 F(4) F(5) 2.979(3) ? . 4_554 F(4) F(6) 2.888(3) ? . 4_554 F(4) C(6) 3.588(4) ? . 1_455 F(4) C(7) 3.349(4) ? . 1_455 F(4) C(12) 3.352(5) ? . 4_554 F(4) C(13) 3.311(5) ? . 4_554 F(5) F(1) 3.595(3) ? . 4_555 F(5) F(3) 3.063(3) ? . 4_455 F(5) F(4) 2.979(3) ? . 4_555 F(5) C(6) 3.350(5) ? . 4_455 F(5) C(15) 3.319(4) ? . 2_545 F(5) C(15) 3.328(4) ? . 4_555 F(5) C(16) 3.528(5) ? . 2_545 F(5) C(16) 3.397(5) ? . 4_555 F(6) F(1) 3.310(3) ? . 4_555 F(6) F(4) 2.888(3) ? . 4_555 F(6) O(1) 3.034(3) ? . 4_555 F(6) O(3) 3.075(3) ? . 4_555 F(6) C(1) 2.974(4) ? . 4_555 F(6) C(2) 2.948(4) ? . 4_555 F(6) C(3) 3.168(5) ? . 4_555 F(6) C(8) 3.080(4) ? . 4_555 F(6) C(9) 3.207(4) ? . 4_555 F(6) C(10) 3.146(5) ? . 4_555 O(1) F(6) 3.034(3) ? . 4_554 O(1) C(4) 3.483(4) ? . 3_665 O(3) F(6) 3.075(3) ? . 4_554 O(4) C(4) 3.472(5) ? . 1_556 C(1) F(6) 2.974(4) ? . 4_554 C(2) F(1) 3.336(4) ? . 3_665 C(2) F(6) 2.948(4) ? . 4_554 C(3) F(1) 2.912(4) ? . 3_665 C(3) F(6) 3.168(5) ? . 4_554 C(3) C(13) 3.492(6) ? . 4_554 C(4) F(1) 3.541(4) ? . 3_665 C(4) O(1) 3.483(4) ? . 3_665 C(4) O(4) 3.472(5) ? . 1_554 C(6) F(2) 3.448(4) ? . 4_555 C(6) F(4) 3.588(4) ? . 1_655 C(6) F(5) 3.350(5) ? . 4_654 C(7) F(2) 3.196(4) ? . 4_555 C(7) F(4) 3.349(4) ? . 1_655 C(8) F(6) 3.080(4) ? . 4_554 C(9) F(6) 3.207(4) ? . 4_554 C(10) F(6) 3.146(5) ? . 4_554 C(11) F(2) 3.446(4) ? . 4_455 C(11) F(3) 3.501(4) ? . 1_455 C(11) F(3) 3.048(5) ? . 4_455 C(12) F(3) 3.091(5) ? . 4_455 C(12) F(4) 3.352(5) ? . 4_555 C(13) F(4) 3.311(5) ? . 4_555 C(13) C(3) 3.492(6) ? . 4_555 C(15) F(5) 3.319(4) ? . 2_555 C(15) F(5) 3.328(4) ? . 4_554 C(16) F(1) 3.474(4) ? . 3_565 C(16) F(5) 3.528(5) ? . 2_555 C(16) F(5) 3.397(5) ? . 4_554 C(17) F(1) 3.534(4) ? . 3_565 F(1) H(8) 2.697 ? . 3_565 F(1) H(9) 3.518 ? . 3_565 F(1) H(10) 3.154 ? . 3_565 F(2) H(2) 2.825 ? . 4_554 F(2) H(3) 2.641 ? . 4_654 F(2) H(4) 2.664 ? . 1_554 F(3) H(3) 2.752 ? . 1_655 F(3) H(3) 2.968 ? . 4_654 F(3) H(11) 2.724 ? . 2_645 F(4) H(2) 2.741 ? . 1_455 F(4) H(11) 3.198 ? . 3_566 F(4) H(12) 3.248 ? . 3_566 F(5) H(5) 2.657 ? . 4_555 F(5) H(6) 2.501 ? . 2_545 F(5) H(6) 3.592 ? . 4_555 F(5) H(7) 3.150 ? . 4_555 F(5) H(8) 3.150 ? . 2_545 F(5) H(8) 3.245 ? . 4_555 F(5) H(10) 2.922 ? . 2_545 F(6) H(5) 3.110 ? . 4_555 O(1) H(1) 3.032 ? . 3_665 O(2) H(7) 3.439 ? . 1_655 O(2) H(9) 3.076 ? . 1_655 O(3) H(9) 2.727 ? . 3_566 O(3) H(12) 3.574 ? . 3_566 O(4) H(1) 2.633 ? . 1_556 O(4) H(9) 3.479 ? . 3_566 C(1) H(9) 3.281 ? . 1_655 C(2) H(7) 3.452 ? . 1_655 C(2) H(8) 3.453 ? . 1_655 C(4) H(4) 3.123 ? . 1_554 C(5) H(3) 3.412 ? . 4_654 C(5) H(4) 3.259 ? . 1_554 C(5) H(6) 3.520 ? . 3_665 C(6) H(3) 3.537 ? . 4_654 C(6) H(4) 3.590 ? . 4_554 C(7) H(4) 3.579 ? . 4_554 C(7) H(7) 3.077 ? . 1_655 C(7) H(8) 3.494 ? . 1_655 C(8) H(1) 3.239 ? . 1_556 C(8) H(9) 2.837 ? . 3_566 C(9) H(1) 3.570 ? . 1_556 C(9) H(9) 3.161 ? . 3_566 C(9) H(10) 3.584 ? . 3_566 C(9) H(11) 3.526 ? . 3_566 C(10) H(2) 3.557 ? . 1_455 C(10) H(11) 3.056 ? . 3_566 C(11) H(2) 3.558 ? . 1_455 C(11) H(10) 3.144 ? . 2_545 C(11) H(11) 3.335 ? . 3_566 C(12) H(10) 3.071 ? . 2_545 C(14) H(1) 3.163 ? . 1_556 C(15) H(6) 3.426 ? . 3_565 C(15) H(8) 3.110 ? . 3_565 C(16) H(6) 3.209 ? . 3_565 C(17) H(12) 3.574 ? . 3_566 C(18) H(12) 3.528 ? . 3_566 H(1) O(1) 3.032 ? . 3_665 H(1) O(4) 2.633 ? . 1_554 H(1) C(8) 3.239 ? . 1_554 H(1) C(9) 3.570 ? . 1_554 H(1) C(14) 3.163 ? . 1_554 H(1) H(4) 2.527 ? . 1_554 H(1) H(9) 3.289 ? . 3_565 H(1) H(10) 3.270 ? . 3_565 H(2) F(2) 2.825 ? . 4_555 H(2) F(4) 2.741 ? . 1_655 H(2) C(10) 3.557 ? . 1_655 H(2) C(11) 3.558 ? . 1_655 H(2) H(3) 3.016 ? . 1_655 H(2) H(7) 2.891 ? . 1_655 H(3) F(2) 2.641 ? . 4_455 H(3) F(3) 2.752 ? . 1_455 H(3) F(3) 2.968 ? . 4_455 H(3) C(5) 3.412 ? . 4_455 H(3) C(6) 3.537 ? . 4_455 H(3) H(2) 3.016 ? . 1_455 H(3) H(6) 3.580 ? . 2_545 H(3) H(10) 3.025 ? . 2_545 H(3) H(11) 3.347 ? . 2_545 H(3) H(11) 3.572 ? . 3_566 H(4) F(2) 2.664 ? . 1_556 H(4) C(4) 3.123 ? . 1_556 H(4) C(5) 3.259 ? . 1_556 H(4) C(6) 3.590 ? . 4_555 H(4) C(7) 3.579 ? . 4_555 H(4) H(1) 2.527 ? . 1_556 H(5) F(5) 2.657 ? . 4_554 H(5) F(6) 3.110 ? . 4_554 H(5) H(6) 3.408 ? . 3_565 H(5) H(8) 2.974 ? . 3_565 H(6) F(5) 2.501 ? . 2_555 H(6) F(5) 3.592 ? . 4_554 H(6) C(5) 3.520 ? . 3_665 H(6) C(15) 3.426 ? . 3_565 H(6) C(16) 3.209 ? . 3_565 H(6) H(3) 3.580 ? . 2_555 H(6) H(5) 3.408 ? . 3_565 H(6) H(6) 3.128 ? . 3_565 H(6) H(7) 3.556 ? . 3_565 H(6) H(8) 2.436 ? . 3_565 H(7) F(5) 3.150 ? . 4_554 H(7) O(2) 3.439 ? . 1_455 H(7) C(2) 3.452 ? . 1_455 H(7) C(7) 3.077 ? . 1_455 H(7) H(2) 2.891 ? . 1_455 H(7) H(6) 3.556 ? . 3_565 H(7) H(12) 2.998 ? . 3_566 H(8) F(1) 2.697 ? . 3_565 H(8) F(5) 3.150 ? . 2_555 H(8) F(5) 3.245 ? . 4_554 H(8) C(2) 3.453 ? . 1_455 H(8) C(7) 3.494 ? . 1_455 H(8) C(15) 3.110 ? . 3_565 H(8) H(5) 2.974 ? . 3_565 H(8) H(6) 2.436 ? . 3_565 H(8) H(8) 3.517 ? . 3_565 H(9) F(1) 3.518 ? . 3_565 H(9) O(2) 3.076 ? . 1_455 H(9) O(3) 2.727 ? . 3_566 H(9) O(4) 3.479 ? . 3_566 H(9) C(1) 3.281 ? . 1_455 H(9) C(8) 2.837 ? . 3_566 H(9) C(9) 3.161 ? . 3_566 H(9) H(1) 3.289 ? . 3_565 H(9) H(12) 3.070 ? . 3_566 H(10) F(1) 3.154 ? . 3_565 H(10) F(5) 2.922 ? . 2_555 H(10) C(9) 3.584 ? . 3_566 H(10) C(11) 3.144 ? . 2_555 H(10) C(12) 3.071 ? . 2_555 H(10) H(1) 3.270 ? . 3_565 H(10) H(3) 3.025 ? . 2_555 H(11) F(3) 2.724 ? . 2_655 H(11) F(4) 3.198 ? . 3_566 H(11) C(9) 3.526 ? . 3_566 H(11) C(10) 3.056 ? . 3_566 H(11) C(11) 3.335 ? . 3_566 H(11) H(3) 3.347 ? . 2_555 H(11) H(3) 3.572 ? . 3_566 H(12) F(4) 3.248 ? . 3_566 H(12) O(3) 3.574 ? . 3_566 H(12) C(17) 3.574 ? . 3_566 H(12) C(18) 3.528 ? . 3_566 H(12) H(7) 2.998 ? . 3_566 H(12) H(9) 3.070 ? . 3_566 H(12) H(12) 2.741 ? . 3_566 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC766141_r.cif' data_Ru2-246F3PhCO2 _database_code_depnum_ccdc_archive 'CCDC 766141' #TrackingRef 'CCDC766141_r.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H24 F12 O10 Ru2 ' _chemical_formula_moiety 'C36 H24 F12 O10 Ru2 ' _chemical_formula_weight 1046.70 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 8.7241(5) _cell_length_b 12.0006(8) _cell_length_c 17.9403(8) _cell_angle_alpha 90.0000 _cell_angle_beta 101.429(2) _cell_angle_gamma 90.0000 _cell_volume 1841.01(18) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4927 _cell_measurement_theta_min 3.3 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 1.888 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032.00 _exptl_absorpt_coefficient_mu 0.940 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.626 _exptl_absorpt_correction_T_max 0.928 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 11977 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.977 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_ambient_temperature 93.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4135 _reflns_number_gt 3104 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0267 _refine_ls_wR_factor_ref 0.0655 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4135 _refine_ls_number_parameters 283 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.31 _refine_diff_density_min -0.83 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.38832(2) 0.52187(2) 0.020270(10) 0.01269(5) Uani 1.00 1 d . . . F(1) F 0.35043(19) 0.26432(13) -0.22021(9) 0.0420(4) Uani 1.00 1 d . . . F(2) F -0.0391(2) 0.37361(14) -0.42485(9) 0.0422(4) Uani 1.00 1 d . . . F(3) F 0.11437(16) 0.61635(11) -0.21986(8) 0.0236(3) Uani 1.00 1 d . . . F(4) F 0.6506(2) 0.20467(16) 0.16807(11) 0.0665(6) Uani 1.00 1 d . . . F(5) F 0.40027(19) -0.14258(13) 0.14525(10) 0.0435(5) Uani 1.00 1 d . . . F(6) F 0.2571(2) 0.12922(13) -0.04225(9) 0.0445(5) Uani 1.00 1 d . . . O(1) O 0.26135(18) 0.49434(13) -0.08807(9) 0.0168(4) Uani 1.00 1 d . . . O(2) O 0.48220(17) 0.45192(13) -0.12920(9) 0.0172(4) Uani 1.00 1 d . . . O(3) O 0.36210(17) 0.35637(13) 0.04764(9) 0.0166(4) Uani 1.00 1 d . . . O(4) O 0.58375(17) 0.31290(13) 0.00767(9) 0.0169(4) Uani 1.00 1 d . . . O(5) O 0.15597(17) 0.55475(13) 0.05656(9) 0.0166(4) Uani 1.00 1 d . . . C(1) C 0.3356(2) 0.46476(19) -0.13865(13) 0.0164(5) Uani 1.00 1 d . . . C(2) C 0.2383(2) 0.4416(2) -0.21580(12) 0.0169(5) Uani 1.00 1 d . . . C(3) C 0.2475(2) 0.3420(2) -0.25402(14) 0.0240(6) Uani 1.00 1 d . . . C(4) C 0.1569(3) 0.3159(2) -0.32351(15) 0.0277(7) Uani 1.00 1 d . . . C(5) C 0.0517(3) 0.3951(2) -0.35602(14) 0.0262(6) Uani 1.00 1 d . . . C(6) C 0.0323(2) 0.4969(2) -0.32250(14) 0.0222(6) Uani 1.00 1 d . . . C(7) C 0.1284(2) 0.51694(19) -0.25281(13) 0.0165(5) Uani 1.00 1 d . . . C(8) C 0.4671(2) 0.28922(19) 0.03672(12) 0.0160(5) Uani 1.00 1 d . . . C(9) C 0.4533(2) 0.17149(19) 0.06289(13) 0.0179(6) Uani 1.00 1 d . . . C(10) C 0.5447(3) 0.1332(2) 0.12918(16) 0.0336(7) Uani 1.00 1 d . . . C(11) C 0.5305(3) 0.0284(2) 0.15857(17) 0.0417(8) Uani 1.00 1 d . . . C(12) C 0.4192(3) -0.0397(2) 0.11756(17) 0.0291(7) Uani 1.00 1 d . . . C(13) C 0.3270(3) -0.0107(2) 0.05008(16) 0.0273(7) Uani 1.00 1 d . . . C(14) C 0.3470(2) 0.0962(2) 0.02468(14) 0.0227(6) Uani 1.00 1 d . . . C(15) C 0.0655(2) 0.6544(2) 0.03114(14) 0.0225(6) Uani 1.00 1 d . . . C(16) C 0.0469(3) 0.7163(2) 0.10367(16) 0.0317(7) Uani 1.00 1 d . . . C(17) C 0.1477(3) 0.6509(2) 0.16805(15) 0.0292(7) Uani 1.00 1 d . . . C(18) C 0.1450(2) 0.5355(2) 0.13502(13) 0.0206(6) Uani 1.00 1 d . . . H(1) H 0.1666 0.2523 -0.3467 0.032 Uiso 1.00 1 c R . . H(2) H -0.0420 0.5526 -0.3495 0.026 Uiso 1.00 1 c R . . H(3) H 0.5930 0.0138 0.2032 0.046 Uiso 1.00 1 c R . . H(4) H 0.2510 -0.0575 0.0210 0.032 Uiso 1.00 1 c R . . H(5) H 0.1249 0.6974 -0.0002 0.027 Uiso 1.00 1 c R . . H(6) H -0.0379 0.6347 0.0022 0.027 Uiso 1.00 1 c R . . H(7) H -0.0672 0.7073 0.1083 0.039 Uiso 1.00 1 c R . . H(8) H 0.0748 0.7910 0.1002 0.039 Uiso 1.00 1 c R . . H(9) H 0.1071 0.6541 0.2151 0.035 Uiso 1.00 1 c R . . H(10) H 0.2597 0.6786 0.1760 0.036 Uiso 1.00 1 c R . . H(11) H 0.0437 0.4918 0.1361 0.025 Uiso 1.00 1 c R . . H(12) H 0.2317 0.4869 0.1599 0.026 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.01011(10) 0.01640(11) 0.01180(10) -0.00021(7) 0.00276(7) 0.00027(7) F(1) 0.0490(10) 0.0306(9) 0.0364(9) 0.0213(7) -0.0159(7) -0.0093(7) F(2) 0.0532(10) 0.0377(9) 0.0246(8) 0.0006(8) -0.0189(7) -0.0087(7) F(3) 0.0278(7) 0.0189(7) 0.0223(7) 0.0016(5) 0.0008(5) -0.0022(5) F(4) 0.0759(14) 0.0528(12) 0.0497(12) -0.0404(10) -0.0389(10) 0.0244(9) F(5) 0.0380(9) 0.0250(8) 0.0639(12) -0.0044(7) 0.0013(8) 0.0228(8) F(6) 0.0512(10) 0.0338(9) 0.0354(9) -0.0154(8) -0.0232(8) 0.0088(7) O(1) 0.0114(7) 0.0260(9) 0.0125(7) 0.0008(6) 0.0006(6) -0.0018(6) O(2) 0.0122(7) 0.0251(9) 0.0141(8) 0.0024(6) 0.0024(6) -0.0008(6) O(3) 0.0134(7) 0.0172(8) 0.0195(8) -0.0013(6) 0.0043(6) 0.0029(6) O(4) 0.0148(8) 0.0180(8) 0.0188(8) -0.0002(6) 0.0053(6) 0.0007(6) O(5) 0.0134(7) 0.0226(8) 0.0147(7) 0.0030(6) 0.0048(6) 0.0019(6) C(1) 0.0163(11) 0.0180(12) 0.0142(11) -0.0027(9) 0.0014(8) 0.0011(9) C(2) 0.0146(11) 0.0227(12) 0.0135(11) -0.0015(9) 0.0029(8) 0.0001(9) C(3) 0.0235(12) 0.0225(13) 0.0236(13) 0.0045(10) -0.0010(10) -0.0001(10) C(4) 0.0341(14) 0.0242(14) 0.0224(13) 0.0016(11) -0.0000(11) -0.0067(10) C(5) 0.0278(14) 0.0316(14) 0.0154(11) -0.0046(11) -0.0046(10) -0.0031(10) C(6) 0.0227(13) 0.0234(13) 0.0179(12) 0.0010(10) -0.0022(9) 0.0035(9) C(7) 0.0173(11) 0.0151(11) 0.0173(11) -0.0014(9) 0.0042(9) -0.0005(9) C(8) 0.0163(11) 0.0179(11) 0.0129(11) -0.0015(9) 0.0009(8) 0.0008(9) C(9) 0.0160(11) 0.0186(12) 0.0196(12) 0.0002(9) 0.0050(9) 0.0021(9) C(10) 0.0310(15) 0.0316(16) 0.0317(15) -0.0132(12) -0.0096(11) 0.0101(12) C(11) 0.0379(17) 0.0354(17) 0.0408(17) -0.0114(13) -0.0187(13) 0.0222(14) C(12) 0.0264(13) 0.0200(14) 0.0407(16) -0.0002(10) 0.0064(11) 0.0132(11) C(13) 0.0244(13) 0.0220(13) 0.0338(15) -0.0056(10) 0.0015(11) -0.0002(11) C(14) 0.0226(12) 0.0238(13) 0.0196(12) -0.0017(10) -0.0008(9) 0.0034(9) C(15) 0.0165(12) 0.0241(13) 0.0263(13) 0.0060(10) 0.0029(10) 0.0048(10) C(16) 0.0338(15) 0.0202(13) 0.0441(17) 0.0011(11) 0.0154(12) -0.0059(12) C(17) 0.0299(14) 0.0355(15) 0.0238(13) -0.0080(12) 0.0096(11) -0.0099(11) C(18) 0.0162(11) 0.0308(14) 0.0159(11) -0.0006(10) 0.0060(9) 0.0041(10) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2723(2) yes . 3_665 Ru(1) O(1) 2.0641(14) yes . . Ru(1) O(2) 2.0783(14) yes . 3_665 Ru(1) O(3) 2.0694(15) yes . . Ru(1) O(4) 2.0714(15) yes . 3_665 Ru(1) O(5) 2.2829(16) yes . . F(1) C(3) 1.352(2) yes . . F(2) C(5) 1.353(2) yes . . F(3) C(7) 1.348(2) yes . . F(4) C(10) 1.349(3) yes . . F(5) C(12) 1.353(3) yes . . F(6) C(14) 1.357(2) yes . . O(1) C(1) 1.266(3) yes . . O(2) C(1) 1.266(2) yes . . O(3) C(8) 1.264(2) yes . . O(4) C(8) 1.264(2) yes . . O(5) C(15) 1.456(2) yes . . O(5) C(18) 1.448(2) yes . . C(1) C(2) 1.499(2) yes . . C(2) C(3) 1.389(3) yes . . C(2) C(7) 1.387(3) yes . . C(3) C(4) 1.374(3) yes . . C(4) C(5) 1.369(3) yes . . C(5) C(6) 1.387(3) yes . . C(6) C(7) 1.381(3) yes . . C(8) C(9) 1.501(3) yes . . C(9) C(10) 1.373(3) yes . . C(9) C(14) 1.376(3) yes . . C(10) C(11) 1.379(4) yes . . C(11) C(12) 1.367(3) yes . . C(12) C(13) 1.360(3) yes . . C(13) C(14) 1.384(3) yes . . C(15) C(16) 1.534(3) yes . . C(16) C(17) 1.523(3) yes . . C(17) C(18) 1.505(3) yes . . C(4) H(1) 0.881 no . . C(6) H(2) 0.988 no . . C(11) H(3) 0.893 no . . C(13) H(4) 0.943 no . . C(15) H(5) 0.983 no . . C(15) H(6) 0.977 no . . C(16) H(7) 1.020 no . . C(16) H(8) 0.935 no . . C(17) H(9) 0.979 no . . C(17) H(10) 1.015 no . . C(18) H(11) 1.031 no . . C(18) H(12) 0.989 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 89.76(4) yes 3_665 . . Ru(1) Ru(1) O(2) 89.72(4) yes 3_665 . 3_665 Ru(1) Ru(1) O(3) 89.79(4) yes 3_665 . . Ru(1) Ru(1) O(4) 89.67(4) yes 3_665 . 3_665 Ru(1) Ru(1) O(5) 175.91(3) yes 3_665 . . O(1) Ru(1) O(2) 179.35(6) yes . . 3_665 O(1) Ru(1) O(3) 90.34(6) yes . . . O(1) Ru(1) O(4) 89.56(6) yes . . 3_665 O(1) Ru(1) O(5) 87.42(6) yes . . . O(2) Ru(1) O(3) 89.27(5) yes 3_665 . . O(2) Ru(1) O(4) 90.84(5) yes 3_665 . 3_665 O(2) Ru(1) O(5) 93.07(5) yes 3_665 . . O(3) Ru(1) O(4) 179.45(6) yes . . 3_665 O(3) Ru(1) O(5) 87.25(5) yes . . . O(4) Ru(1) O(5) 93.28(5) yes 3_665 . . Ru(1) O(1) C(1) 117.68(13) yes . . . Ru(1) O(2) C(1) 117.00(14) yes 3_665 . . Ru(1) O(3) C(8) 117.22(14) yes . . . Ru(1) O(4) C(8) 117.25(14) yes 3_665 . . Ru(1) O(5) C(15) 120.63(13) yes . . . Ru(1) O(5) C(18) 118.89(12) yes . . . C(15) O(5) C(18) 107.42(17) yes . . . O(1) C(1) O(2) 125.82(19) yes . . . O(1) C(1) C(2) 115.92(19) yes . . . O(2) C(1) C(2) 118.3(2) yes . . . C(1) C(2) C(3) 122.52(19) yes . . . C(1) C(2) C(7) 122.2(2) yes . . . C(3) C(2) C(7) 115.28(19) yes . . . F(1) C(3) C(2) 118.07(19) yes . . . F(1) C(3) C(4) 117.5(2) yes . . . C(2) C(3) C(4) 124.4(2) yes . . . C(3) C(4) C(5) 116.4(2) yes . . . F(2) C(5) C(4) 118.6(2) yes . . . F(2) C(5) C(6) 117.7(2) yes . . . C(4) C(5) C(6) 123.8(2) yes . . . C(5) C(6) C(7) 116.2(2) yes . . . F(3) C(7) C(2) 118.76(18) yes . . . F(3) C(7) C(6) 117.33(19) yes . . . C(2) C(7) C(6) 123.9(2) yes . . . O(3) C(8) O(4) 126.0(2) yes . . . O(3) C(8) C(9) 116.5(2) yes . . . O(4) C(8) C(9) 117.5(2) yes . . . C(8) C(9) C(10) 121.1(2) yes . . . C(8) C(9) C(14) 123.37(19) yes . . . C(10) C(9) C(14) 115.5(2) yes . . . F(4) C(10) C(9) 117.1(2) yes . . . F(4) C(10) C(11) 119.1(2) yes . . . C(9) C(10) C(11) 123.7(2) yes . . . C(10) C(11) C(12) 116.6(2) yes . . . F(5) C(12) C(11) 118.3(2) yes . . . F(5) C(12) C(13) 117.8(2) yes . . . C(11) C(12) C(13) 123.9(2) yes . . . C(12) C(13) C(14) 116.1(2) yes . . . F(6) C(14) C(9) 117.6(2) yes . . . F(6) C(14) C(13) 118.3(2) yes . . . C(9) C(14) C(13) 124.1(2) yes . . . O(5) C(15) C(16) 105.88(18) yes . . . C(15) C(16) C(17) 104.6(2) yes . . . C(16) C(17) C(18) 102.32(19) yes . . . O(5) C(18) C(17) 103.72(19) yes . . . C(3) C(4) H(1) 122.2 no . . . C(5) C(4) H(1) 121.3 no . . . C(5) C(6) H(2) 120.5 no . . . C(7) C(6) H(2) 123.2 no . . . C(10) C(11) H(3) 115.9 no . . . C(12) C(11) H(3) 127.4 no . . . C(12) C(13) H(4) 124.6 no . . . C(14) C(13) H(4) 119.3 no . . . O(5) C(15) H(5) 107.2 no . . . O(5) C(15) H(6) 110.7 no . . . C(16) C(15) H(5) 112.9 no . . . C(16) C(15) H(6) 109.0 no . . . H(5) C(15) H(6) 111.0 no . . . C(15) C(16) H(7) 106.6 no . . . C(15) C(16) H(8) 109.5 no . . . C(17) C(16) H(7) 108.1 no . . . C(17) C(16) H(8) 115.2 no . . . H(7) C(16) H(8) 112.2 no . . . C(16) C(17) H(9) 112.4 no . . . C(16) C(17) H(10) 109.5 no . . . C(18) C(17) H(9) 113.3 no . . . C(18) C(17) H(10) 107.2 no . . . H(9) C(17) H(10) 111.6 no . . . O(5) C(18) H(11) 108.8 no . . . O(5) C(18) H(12) 109.9 no . . . C(17) C(18) H(11) 114.0 no . . . C(17) C(18) H(12) 114.5 no . . . H(11) C(18) H(12) 105.8 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) F(5) 2.741(2) ? . 3_655 F(2) F(4) 3.575(2) ? . 4_454 F(2) F(6) 3.596(2) ? . 2_554 F(2) C(13) 3.324(2) ? . 2_554 F(2) C(15) 3.230(3) ? . 2_544 F(3) C(4) 3.559(3) ? . 2_554 F(3) C(17) 3.487(3) ? . 4_564 F(3) C(18) 3.482(2) ? . 3_565 F(4) F(2) 3.575(2) ? . 4_655 F(4) C(17) 3.179(3) ? . 2_645 F(5) F(1) 2.741(2) ? . 3_655 F(5) O(4) 3.446(2) ? . 3_655 F(5) C(16) 3.467(3) ? . 1_545 F(5) C(17) 3.394(3) ? . 1_545 F(6) F(2) 3.596(2) ? . 2_544 F(6) C(6) 3.515(2) ? . 2_544 F(6) C(11) 3.591(3) ? . 3_655 F(6) C(12) 3.530(3) ? . 3_655 F(6) C(16) 3.245(3) ? . 3_565 O(1) C(18) 3.496(2) ? . 3_565 O(4) F(5) 3.446(2) ? . 3_655 O(5) O(5) 3.3260(19) ? . 3_565 O(5) C(15) 3.363(2) ? . 3_565 C(3) C(11) 3.536(4) ? . 4_554 C(4) F(3) 3.559(3) ? . 2_544 C(4) C(9) 3.599(3) ? . 4_554 C(5) C(13) 3.483(4) ? . 4_554 C(6) F(6) 3.515(2) ? . 2_554 C(7) C(18) 3.542(3) ? . 3_565 C(9) C(4) 3.599(3) ? . 4_555 C(11) F(6) 3.591(3) ? . 3_655 C(11) C(3) 3.536(4) ? . 4_555 C(12) F(6) 3.530(3) ? . 3_655 C(13) F(2) 3.324(2) ? . 2_544 C(13) C(5) 3.483(4) ? . 4_555 C(13) C(14) 3.529(3) ? . 3_655 C(14) C(13) 3.529(3) ? . 3_655 C(15) F(2) 3.230(3) ? . 2_554 C(15) O(5) 3.363(2) ? . 3_565 C(16) F(5) 3.467(3) ? . 1_565 C(16) F(6) 3.245(3) ? . 3_565 C(17) F(3) 3.487(3) ? . 4_565 C(17) F(4) 3.179(3) ? . 2_655 C(17) F(5) 3.394(3) ? . 1_565 C(18) F(3) 3.482(2) ? . 3_565 C(18) O(1) 3.496(2) ? . 3_565 C(18) C(7) 3.542(3) ? . 3_565 Ru(1) H(6) 3.542 ? . 3_565 F(1) H(3) 3.378 ? . 3_655 F(1) H(7) 3.496 ? . 3_565 F(2) H(4) 2.411 ? . 2_554 F(2) H(5) 2.538 ? . 2_544 F(2) H(6) 3.312 ? . 2_544 F(2) H(8) 3.253 ? . 2_544 F(3) H(1) 3.354 ? . 2_554 F(3) H(8) 3.367 ? . 4_564 F(3) H(9) 2.988 ? . 4_564 F(3) H(10) 3.477 ? . 4_564 F(3) H(11) 2.581 ? . 3_565 F(4) H(9) 2.733 ? . 2_645 F(4) H(10) 2.769 ? . 2_645 F(5) H(8) 2.906 ? . 1_545 F(5) H(10) 2.585 ? . 1_545 F(6) H(2) 2.588 ? . 2_544 F(6) H(6) 3.570 ? . 3_565 F(6) H(7) 2.687 ? . 3_565 F(6) H(8) 3.031 ? . 3_565 O(1) H(6) 3.124 ? . 3_565 O(1) H(7) 2.935 ? . 3_565 O(1) H(11) 2.635 ? . 3_565 O(2) H(3) 3.361 ? . 4_554 O(3) H(1) 3.080 ? . 4_555 O(3) H(6) 2.794 ? . 3_565 O(3) H(7) 3.489 ? . 3_565 O(4) H(4) 3.469 ? . 3_655 O(5) H(6) 2.628 ? . 3_565 O(5) H(11) 3.593 ? . 3_565 C(1) H(7) 3.248 ? . 3_565 C(1) H(11) 3.359 ? . 3_565 C(2) H(7) 3.207 ? . 3_565 C(2) H(9) 3.227 ? . 3_565 C(2) H(11) 3.182 ? . 3_565 C(3) H(7) 3.361 ? . 3_565 C(3) H(9) 3.304 ? . 3_565 C(4) H(9) 3.315 ? . 3_565 C(5) H(4) 3.599 ? . 2_554 C(5) H(9) 3.169 ? . 3_565 C(6) H(8) 2.957 ? . 4_564 C(6) H(9) 3.067 ? . 3_565 C(6) H(11) 3.538 ? . 3_565 C(7) H(8) 3.464 ? . 4_564 C(7) H(9) 3.073 ? . 3_565 C(7) H(11) 2.809 ? . 3_565 C(9) H(1) 3.367 ? . 4_555 C(9) H(4) 3.512 ? . 3_655 C(11) H(12) 3.533 ? . 2_645 C(12) H(8) 3.589 ? . 1_545 C(13) H(8) 3.477 ? . 1_545 C(14) H(1) 3.543 ? . 4_555 C(15) H(6) 3.521 ? . 3_565 C(15) H(11) 3.444 ? . 3_565 C(16) H(2) 3.043 ? . 4_565 C(17) H(3) 3.330 ? . 2_655 C(18) H(1) 3.471 ? . 4_555 C(18) H(3) 3.329 ? . 2_655 C(18) H(6) 3.192 ? . 3_565 H(1) F(3) 3.354 ? . 2_544 H(1) O(3) 3.080 ? . 4_554 H(1) C(9) 3.367 ? . 4_554 H(1) C(14) 3.543 ? . 4_554 H(1) C(18) 3.471 ? . 4_554 H(1) H(5) 3.417 ? . 2_544 H(1) H(6) 3.129 ? . 2_544 H(1) H(11) 3.113 ? . 4_554 H(1) H(12) 2.924 ? . 4_554 H(2) F(6) 2.588 ? . 2_554 H(2) C(16) 3.043 ? . 4_564 H(2) H(3) 3.586 ? . 4_454 H(2) H(4) 3.509 ? . 2_554 H(2) H(7) 2.976 ? . 4_564 H(2) H(8) 2.396 ? . 4_564 H(2) H(9) 3.582 ? . 3_565 H(3) F(1) 3.378 ? . 3_655 H(3) O(2) 3.361 ? . 4_555 H(3) C(17) 3.330 ? . 2_645 H(3) C(18) 3.329 ? . 2_645 H(3) H(2) 3.586 ? . 4_655 H(3) H(9) 3.210 ? . 2_645 H(3) H(10) 3.025 ? . 2_645 H(3) H(12) 2.643 ? . 2_645 H(4) F(2) 2.411 ? . 2_544 H(4) O(4) 3.469 ? . 3_655 H(4) C(5) 3.599 ? . 2_544 H(4) C(9) 3.512 ? . 3_655 H(4) H(2) 3.509 ? . 2_544 H(4) H(5) 3.137 ? . 1_545 H(4) H(8) 2.925 ? . 1_545 H(5) F(2) 2.538 ? . 2_554 H(5) H(1) 3.417 ? . 2_554 H(5) H(4) 3.137 ? . 1_565 H(5) H(11) 3.441 ? . 3_565 H(6) Ru(1) 3.542 ? . 3_565 H(6) F(2) 3.312 ? . 2_554 H(6) F(6) 3.570 ? . 3_565 H(6) O(1) 3.124 ? . 3_565 H(6) O(3) 2.794 ? . 3_565 H(6) O(5) 2.628 ? . 3_565 H(6) C(15) 3.521 ? . 3_565 H(6) C(18) 3.192 ? . 3_565 H(6) H(1) 3.129 ? . 2_554 H(6) H(6) 3.303 ? . 3_565 H(6) H(11) 2.900 ? . 3_565 H(6) H(12) 3.390 ? . 3_565 H(7) F(1) 3.496 ? . 3_565 H(7) F(6) 2.687 ? . 3_565 H(7) O(1) 2.935 ? . 3_565 H(7) O(3) 3.489 ? . 3_565 H(7) C(1) 3.248 ? . 3_565 H(7) C(2) 3.207 ? . 3_565 H(7) C(3) 3.361 ? . 3_565 H(7) H(2) 2.976 ? . 4_565 H(8) F(2) 3.253 ? . 2_554 H(8) F(3) 3.367 ? . 4_565 H(8) F(5) 2.906 ? . 1_565 H(8) F(6) 3.031 ? . 3_565 H(8) C(6) 2.957 ? . 4_565 H(8) C(7) 3.464 ? . 4_565 H(8) C(12) 3.589 ? . 1_565 H(8) C(13) 3.477 ? . 1_565 H(8) H(2) 2.396 ? . 4_565 H(8) H(4) 2.925 ? . 1_565 H(9) F(3) 2.988 ? . 4_565 H(9) F(4) 2.733 ? . 2_655 H(9) C(2) 3.227 ? . 3_565 H(9) C(3) 3.304 ? . 3_565 H(9) C(4) 3.315 ? . 3_565 H(9) C(5) 3.169 ? . 3_565 H(9) C(6) 3.067 ? . 3_565 H(9) C(7) 3.073 ? . 3_565 H(9) H(2) 3.582 ? . 3_565 H(9) H(3) 3.210 ? . 2_655 H(10) F(3) 3.477 ? . 4_565 H(10) F(4) 2.769 ? . 2_655 H(10) F(5) 2.585 ? . 1_565 H(10) H(3) 3.025 ? . 2_655 H(11) F(3) 2.581 ? . 3_565 H(11) O(1) 2.635 ? . 3_565 H(11) O(5) 3.593 ? . 3_565 H(11) C(1) 3.359 ? . 3_565 H(11) C(2) 3.182 ? . 3_565 H(11) C(6) 3.538 ? . 3_565 H(11) C(7) 2.809 ? . 3_565 H(11) C(15) 3.444 ? . 3_565 H(11) H(1) 3.113 ? . 4_555 H(11) H(5) 3.441 ? . 3_565 H(11) H(6) 2.900 ? . 3_565 H(12) C(11) 3.533 ? . 2_655 H(12) H(1) 2.924 ? . 4_555 H(12) H(3) 2.643 ? . 2_655 H(12) H(6) 3.390 ? . 3_565 data_Ru2-26-F2PhCO2 _database_code_depnum_ccdc_archive 'CCDC 766142' #TrackingRef 'CIF_26-F2_CCDC766142.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H28 F8 O10 Ru2' _chemical_formula_moiety 'C36 H28 F8 O10 Ru2' _chemical_formula_weight 974.74 _chemical_melting_point ? _chemical_absolute_configuration ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,-Z 3 -X,1/2+Y,1/2-Z 4 1/2-X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 12.4495(5) _cell_length_b 15.2218(7) _cell_length_c 18.5927(8) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 3523.4(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 12038 _cell_measurement_theta_min 3.29 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.130 _exptl_crystal_density_diffrn 1.837 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1936.00 _exptl_absorpt_coefficient_mu 0.959 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.759 _exptl_absorpt_correction_T_max 0.883 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 28681 _diffrn_reflns_av_R_equivalents 0.0171 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measured_fraction_theta_full 0.983 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7908 _reflns_number_gt 7691 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0197 _refine_ls_wR_factor_ref 0.0441 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7908 _refine_ls_number_parameters 506 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.4877P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.003 _refine_diff_density_max 0.550 _refine_diff_density_min -0.510 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3496 Friedel Pairs' _refine_ls_abs_structure_Flack 0.155(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.445869(12) 0.423737(10) 0.971670(8) 0.01401(4) Uani 1.0 4 d . . . Ru(2) Ru 0.507971(12) 0.561191(10) 0.948829(8) 0.01417(4) Uani 1.0 4 d . . . F(1) F 0.49224(13) 0.66801(10) 1.17933(9) 0.0433(4) Uani 1.0 4 d . . . F(2) F 0.18691(11) 0.49759(10) 1.12812(8) 0.0369(4) Uani 1.0 4 d . . . F(3) F 0.86194(10) 0.52727(10) 0.99606(8) 0.0375(4) Uani 1.0 4 d . . . F(4) F 0.66510(11) 0.34394(10) 1.15151(7) 0.0336(4) Uani 1.0 4 d . . . F(5) F 0.76244(11) 0.50896(9) 0.79320(7) 0.0296(3) Uani 1.0 4 d . . . F(6) F 0.50295(12) 0.28796(8) 0.75284(7) 0.0330(3) Uani 1.0 4 d . . . F(7) F 0.28390(11) 0.62149(9) 0.75964(7) 0.0302(3) Uani 1.0 4 d . . . F(8) F 0.09147(10) 0.48666(11) 0.94721(8) 0.0394(4) Uani 1.0 4 d . . . O(1) O 0.38322(11) 0.46781(9) 1.06810(7) 0.0178(3) Uani 1.0 4 d . . . O(2) O 0.44231(12) 0.60422(9) 1.04430(7) 0.0188(3) Uani 1.0 4 d . . . O(3) O 0.58843(11) 0.39402(9) 1.02317(8) 0.0182(3) Uani 1.0 4 d . . . O(4) O 0.64745(11) 0.53119(9) 1.00363(8) 0.0171(3) Uani 1.0 4 d . . . O(5) O 0.51303(12) 0.37971(9) 0.87681(7) 0.0173(3) Uani 1.0 4 d . . . O(6) O 0.57345(11) 0.51575(9) 0.85404(7) 0.0173(3) Uani 1.0 4 d . . . O(7) O 0.30432(11) 0.45659(9) 0.91977(8) 0.0171(3) Uani 1.0 4 d . . . O(8) O 0.36690(11) 0.59161(9) 0.89615(8) 0.0182(3) Uani 1.0 4 d . . . O(9) O 0.36522(12) 0.29012(9) 1.00136(8) 0.0206(3) Uani 1.0 4 d . . . O(10) O 0.57492(12) 0.70025(9) 0.92167(9) 0.0240(4) Uani 1.0 4 d . . . C(1) C 0.39345(15) 0.54854(13) 1.08293(11) 0.0178(4) Uani 1.0 4 d . . . C(2) C 0.34286(17) 0.58054(15) 1.15068(11) 0.0208(5) Uani 1.0 4 d . . . C(3) C 0.3922(2) 0.63956(16) 1.19619(13) 0.0292(6) Uani 1.0 4 d . . . C(4) C 0.3461(3) 0.66979(17) 1.25892(13) 0.0381(7) Uani 1.0 4 d . . . C(5) C 0.2439(3) 0.64198(17) 1.27617(14) 0.0415(8) Uani 1.0 4 d . . . C(6) C 0.1895(3) 0.58421(17) 1.23213(14) 0.0372(7) Uani 1.0 4 d . . . C(7) C 0.24052(19) 0.55434(16) 1.17125(12) 0.0269(5) Uani 1.0 4 d . . . C(8) C 0.65688(15) 0.45502(13) 1.02928(11) 0.0164(4) Uani 1.0 4 d . . . C(9) C 0.75757(15) 0.43517(14) 1.07051(10) 0.0184(4) Uani 1.0 4 d . . . C(10) C 0.85607(17) 0.47332(15) 1.05359(12) 0.0250(5) Uani 1.0 4 d . . . C(11) C 0.94924(19) 0.45723(17) 1.09159(13) 0.0327(6) Uani 1.0 4 d . . . C(12) C 0.9449(2) 0.40219(16) 1.15060(13) 0.0313(6) Uani 1.0 4 d . . . C(13) C 0.8496(2) 0.36334(16) 1.17047(13) 0.0277(5) Uani 1.0 4 d . . . C(14) C 0.75934(18) 0.38025(15) 1.13006(12) 0.0225(5) Uani 1.0 4 d . . . C(15) C 0.56607(15) 0.43473(13) 0.84040(9) 0.0163(4) Uani 1.0 4 d . . . C(16) C 0.62655(17) 0.40192(13) 0.77618(11) 0.0180(4) Uani 1.0 4 d . . . C(17) C 0.72277(17) 0.44076(15) 0.75475(11) 0.0220(5) Uani 1.0 4 d . . . C(18) C 0.78264(19) 0.41197(17) 0.69749(12) 0.0286(5) Uani 1.0 4 d . . . C(19) C 0.7453(3) 0.34092(17) 0.65791(13) 0.0334(6) Uani 1.0 4 d . . . C(20) C 0.6509(3) 0.29961(16) 0.67672(13) 0.0309(6) Uani 1.0 4 d . . . C(21) C 0.59439(18) 0.33020(15) 0.73559(12) 0.0244(5) Uani 1.0 4 d . . . C(22) C 0.29598(16) 0.53220(14) 0.89336(11) 0.0169(4) Uani 1.0 4 d . . . C(23) C 0.19276(16) 0.55421(14) 0.85598(11) 0.0183(4) Uani 1.0 4 d . . . C(24) C 0.18990(18) 0.59965(15) 0.79084(12) 0.0233(5) Uani 1.0 4 d . . . C(25) C 0.09595(19) 0.61989(16) 0.75595(13) 0.0290(6) Uani 1.0 4 d . . . C(26) C -0.0005(2) 0.59487(16) 0.78665(13) 0.0331(6) Uani 1.0 4 d . . . C(27) C -0.00264(19) 0.54975(17) 0.85094(13) 0.0335(6) Uani 1.0 4 d . . . C(28) C 0.09377(18) 0.53000(16) 0.88373(12) 0.0262(5) Uani 1.0 4 d . . . C(29) C 0.24956(17) 0.29254(15) 1.01570(12) 0.0246(5) Uani 1.0 4 d . . . C(30) C 0.2375(2) 0.26355(17) 1.09318(13) 0.0309(6) Uani 1.0 4 d . . . C(31) C 0.3273(2) 0.19621(16) 1.10086(14) 0.0330(6) Uani 1.0 4 d . . . C(32) C 0.41682(19) 0.23564(15) 1.05524(14) 0.0304(6) Uani 1.0 4 d . . . C(33) C 0.68160(19) 0.70354(16) 0.89117(12) 0.0275(5) Uani 1.0 4 d . . . C(34) C 0.75082(19) 0.73250(15) 0.95323(14) 0.0313(6) Uani 1.0 4 d . . . C(35) C 0.6806(3) 0.80028(16) 0.98972(13) 0.0353(6) Uani 1.0 4 d . . . C(36) C 0.5681(3) 0.77104(17) 0.9742(2) 0.0546(10) Uani 1.0 4 d . . . H(1) H 0.3840 0.7089 1.2896 0.0458 Uiso 1.0 4 calc R . . H(2) H 0.2105 0.6629 1.3188 0.0497 Uiso 1.0 4 calc R . . H(3) H 0.1187 0.5656 1.2435 0.0447 Uiso 1.0 4 calc R . . H(4) H 1.0151 0.4835 1.0774 0.0393 Uiso 1.0 4 calc R . . H(5) H 1.0082 0.3911 1.1777 0.0376 Uiso 1.0 4 calc R . . H(6) H 0.8462 0.3257 1.2112 0.0332 Uiso 1.0 4 calc R . . H(7) H 0.8483 0.4400 0.6852 0.0343 Uiso 1.0 4 calc R . . H(8) H 0.7850 0.3207 0.6176 0.0401 Uiso 1.0 4 calc R . . H(9) H 0.6252 0.2510 0.6497 0.0371 Uiso 1.0 4 calc R . . H(10) H 0.0972 0.6506 0.7115 0.0348 Uiso 1.0 4 calc R . . H(11) H -0.0660 0.6089 0.7632 0.0397 Uiso 1.0 4 calc R . . H(12) H -0.0689 0.5327 0.8721 0.0402 Uiso 1.0 4 calc R . . H(13) H 0.2107 0.2521 0.9831 0.0295 Uiso 1.0 4 calc R . . H(14) H 0.2210 0.3527 1.0090 0.0295 Uiso 1.0 4 calc R . . H(15) H 0.1662 0.2366 1.1018 0.0371 Uiso 1.0 4 calc R . . H(16) H 0.2475 0.3134 1.1267 0.0371 Uiso 1.0 4 calc R . . H(17) H 0.3050 0.1381 1.0822 0.0397 Uiso 1.0 4 calc R . . H(18) H 0.3498 0.1899 1.1517 0.0397 Uiso 1.0 4 calc R . . H(19) H 0.4655 0.2714 1.0855 0.0364 Uiso 1.0 4 calc R . . H(20) H 0.4593 0.1886 1.0320 0.0364 Uiso 1.0 4 calc R . . H(21) H 0.6851 0.7463 0.8511 0.0330 Uiso 1.0 4 calc R . . H(22) H 0.7040 0.6451 0.8733 0.0330 Uiso 1.0 4 calc R . . H(23) H 0.8190 0.7587 0.9362 0.0376 Uiso 1.0 4 calc R . . H(24) H 0.7671 0.6829 0.9859 0.0376 Uiso 1.0 4 calc R . . H(25) H 0.6943 0.8015 1.0422 0.0424 Uiso 1.0 4 calc R . . H(26) H 0.6940 0.8596 0.9697 0.0424 Uiso 1.0 4 calc R . . H(27) H 0.5331 0.7499 1.0188 0.0655 Uiso 1.0 4 calc R . . H(28) H 0.5254 0.8204 0.9547 0.0655 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.01434(7) 0.01158(8) 0.01610(7) -0.00108(6) 0.00034(5) 0.00000(6) Ru(2) 0.01397(7) 0.01093(7) 0.01762(7) -0.00048(6) -0.00003(5) -0.00008(5) F(1) 0.0329(8) 0.0459(9) 0.0510(9) -0.0036(8) -0.0064(8) -0.0228(8) F(2) 0.0226(7) 0.0477(10) 0.0405(9) -0.0060(7) 0.0023(6) -0.0040(8) F(3) 0.0188(7) 0.0531(10) 0.0405(8) -0.0037(6) -0.0007(6) 0.0238(7) F(4) 0.0282(7) 0.0403(9) 0.0323(8) -0.0043(7) -0.0007(6) 0.0177(7) F(5) 0.0240(7) 0.0350(8) 0.0298(8) -0.0083(6) 0.0037(6) -0.0064(6) F(6) 0.0361(7) 0.0272(7) 0.0357(7) -0.0102(7) 0.0063(7) -0.0090(6) F(7) 0.0258(7) 0.0362(8) 0.0285(8) -0.0035(6) 0.0002(6) 0.0103(6) F(8) 0.0214(7) 0.0632(10) 0.0336(8) -0.0004(7) 0.0009(6) 0.0219(8) O(1) 0.0197(7) 0.0166(8) 0.0172(8) -0.0013(6) 0.0027(6) -0.0018(6) O(2) 0.0189(7) 0.0155(7) 0.0220(8) 0.0009(6) 0.0026(7) -0.0039(6) O(3) 0.0176(7) 0.0148(7) 0.0221(7) -0.0004(6) -0.0012(6) 0.0016(6) O(4) 0.0158(7) 0.0141(7) 0.0214(7) -0.0001(6) -0.0006(6) 0.0013(6) O(5) 0.0192(7) 0.0143(7) 0.0183(7) -0.0011(6) 0.0024(6) -0.0003(6) O(6) 0.0203(8) 0.0135(8) 0.0182(7) -0.0005(6) 0.0016(6) 0.0003(6) O(7) 0.0165(7) 0.0156(8) 0.0192(7) -0.0016(6) -0.0024(6) 0.0005(6) O(8) 0.0176(7) 0.0131(8) 0.0240(8) 0.0008(6) -0.0039(6) 0.0017(6) O(9) 0.0238(8) 0.0155(7) 0.0225(7) -0.0045(6) 0.0038(6) 0.0030(6) O(10) 0.0206(8) 0.0138(8) 0.0375(9) -0.0048(6) -0.0003(7) 0.0008(7) C(1) 0.0121(8) 0.0184(12) 0.0229(10) 0.0024(8) -0.0033(8) 0.0007(8) C(2) 0.0215(10) 0.0210(12) 0.0199(10) 0.0066(9) -0.0001(8) 0.0002(9) C(3) 0.0328(13) 0.0246(13) 0.0302(13) 0.0059(11) -0.0052(10) -0.0055(10) C(4) 0.0642(19) 0.0262(14) 0.0241(12) 0.0129(13) -0.0058(12) -0.0050(10) C(5) 0.077(2) 0.0260(15) 0.0216(13) 0.0223(15) 0.0159(14) 0.0067(11) C(6) 0.0422(15) 0.0330(15) 0.0365(14) 0.0127(13) 0.0184(11) 0.0081(12) C(7) 0.0286(11) 0.0276(13) 0.0247(11) 0.0057(10) 0.0025(9) 0.0017(10) C(8) 0.0161(9) 0.0162(10) 0.0168(9) 0.0023(8) 0.0047(8) -0.0013(8) C(9) 0.0176(9) 0.0169(11) 0.0206(10) 0.0028(9) -0.0011(7) -0.0027(9) C(10) 0.0225(10) 0.0282(12) 0.0243(11) -0.0006(9) -0.0012(9) 0.0051(10) C(11) 0.0194(10) 0.0395(15) 0.0393(14) -0.0019(11) -0.0050(10) 0.0068(11) C(12) 0.0250(11) 0.0373(14) 0.0317(12) 0.0033(11) -0.0100(10) 0.0004(10) C(13) 0.0339(13) 0.0250(13) 0.0242(12) 0.0033(10) -0.0056(10) 0.0048(10) C(14) 0.0215(11) 0.0215(12) 0.0245(11) 0.0013(9) 0.0022(9) 0.0007(9) C(15) 0.0152(8) 0.0181(11) 0.0156(9) 0.0016(9) -0.0029(7) -0.0005(8) C(16) 0.0214(10) 0.0160(11) 0.0166(10) 0.0029(8) -0.0013(8) 0.0017(8) C(17) 0.0218(10) 0.0223(12) 0.0220(10) 0.0013(10) -0.0016(8) 0.0003(10) C(18) 0.0282(12) 0.0306(14) 0.0270(11) 0.0037(10) 0.0069(9) 0.0032(10) C(19) 0.0437(15) 0.0317(14) 0.0248(12) 0.0082(12) 0.0111(11) -0.0007(11) C(20) 0.0466(15) 0.0228(13) 0.0234(12) 0.0029(11) 0.0029(11) -0.0051(10) C(21) 0.0273(11) 0.0217(12) 0.0242(11) -0.0001(9) 0.0016(9) 0.0017(9) C(22) 0.0158(9) 0.0197(11) 0.0152(10) 0.0011(8) -0.0003(8) -0.0015(8) C(23) 0.0194(10) 0.0158(11) 0.0197(10) 0.0014(8) -0.0042(8) -0.0014(8) C(24) 0.0226(11) 0.0226(12) 0.0247(11) -0.0018(9) -0.0015(9) 0.0010(9) C(25) 0.0279(12) 0.0326(14) 0.0265(12) 0.0014(10) -0.0066(10) 0.0080(10) C(26) 0.0229(11) 0.0395(14) 0.0369(13) 0.0023(11) -0.0078(11) 0.0082(10) C(27) 0.0183(10) 0.0467(15) 0.0357(12) -0.0025(12) -0.0026(10) 0.0080(11) C(28) 0.0232(11) 0.0315(13) 0.0239(12) -0.0000(10) -0.0009(9) 0.0053(10) C(29) 0.0206(10) 0.0248(12) 0.0283(12) -0.0085(9) 0.0034(9) -0.0009(10) C(30) 0.0340(13) 0.0319(14) 0.0267(12) -0.0129(11) 0.0074(10) -0.0027(10) C(31) 0.0439(15) 0.0274(14) 0.0278(12) -0.0134(12) -0.0011(11) 0.0065(10) C(32) 0.0336(13) 0.0225(12) 0.0350(13) -0.0004(10) 0.0005(11) 0.0107(11) C(33) 0.0355(13) 0.0226(13) 0.0245(12) -0.0090(10) 0.0096(10) -0.0029(9) C(34) 0.0270(11) 0.0230(13) 0.0440(15) -0.0074(10) -0.0061(11) 0.0076(11) C(35) 0.0575(17) 0.0251(13) 0.0232(13) -0.0101(12) -0.0056(11) -0.0023(10) C(36) 0.0436(16) 0.0195(13) 0.101(3) -0.0127(12) 0.0316(18) -0.0254(15) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(2) 2.2706(3) yes . . Ru(1) O(1) 2.0671(14) yes . . Ru(1) O(3) 2.0667(14) yes . . Ru(1) O(5) 2.0637(14) yes . . Ru(1) O(7) 2.0704(14) yes . . Ru(1) O(9) 2.3344(15) yes . . Ru(2) O(2) 2.0611(14) yes . . Ru(2) O(4) 2.0644(14) yes . . Ru(2) O(6) 2.0613(14) yes . . Ru(2) O(8) 2.0635(14) yes . . Ru(2) O(10) 2.3303(15) yes . . F(1) C(3) 1.355(3) yes . . F(2) C(7) 1.355(3) yes . . F(3) C(10) 1.351(3) yes . . F(4) C(14) 1.357(3) yes . . F(5) C(17) 1.354(3) yes . . F(6) C(21) 1.346(3) yes . . F(7) C(24) 1.348(3) yes . . F(8) C(28) 1.352(3) yes . . O(1) C(1) 1.266(3) yes . . O(2) C(1) 1.267(3) yes . . O(3) C(8) 1.265(3) yes . . O(4) C(8) 1.259(3) yes . . O(5) C(15) 1.263(3) yes . . O(6) C(15) 1.262(3) yes . . O(7) C(22) 1.256(3) yes . . O(8) C(22) 1.265(3) yes . . O(9) C(29) 1.465(3) yes . . O(9) C(32) 1.450(3) yes . . O(10) C(33) 1.445(3) yes . . O(10) C(36) 1.457(4) yes . . C(1) C(2) 1.490(3) yes . . C(2) C(3) 1.379(4) yes . . C(2) C(7) 1.389(4) yes . . C(3) C(4) 1.379(4) yes . . C(4) C(5) 1.379(5) yes . . C(5) C(6) 1.379(4) yes . . C(6) C(7) 1.375(4) yes . . C(8) C(9) 1.500(3) yes . . C(9) C(10) 1.393(3) yes . . C(9) C(14) 1.388(3) yes . . C(10) C(11) 1.380(4) yes . . C(11) C(12) 1.382(4) yes . . C(12) C(13) 1.376(4) yes . . C(13) C(14) 1.376(4) yes . . C(15) C(16) 1.497(3) yes . . C(16) C(17) 1.394(3) yes . . C(16) C(21) 1.386(3) yes . . C(17) C(18) 1.371(4) yes . . C(18) C(19) 1.388(4) yes . . C(19) C(20) 1.377(4) yes . . C(20) C(21) 1.382(4) yes . . C(22) C(23) 1.499(3) yes . . C(23) C(24) 1.395(3) yes . . C(23) C(28) 1.386(3) yes . . C(24) C(25) 1.373(4) yes . . C(25) C(26) 1.383(4) yes . . C(26) C(27) 1.379(4) yes . . C(27) C(28) 1.379(4) yes . . C(29) C(30) 1.514(4) yes . . C(30) C(31) 1.524(4) yes . . C(31) C(32) 1.524(4) yes . . C(33) C(34) 1.506(4) yes . . C(34) C(35) 1.513(4) yes . . C(35) C(36) 1.498(4) yes . . C(4) H(1) 0.950 no . . C(5) H(2) 0.950 no . . C(6) H(3) 0.950 no . . C(11) H(4) 0.950 no . . C(12) H(5) 0.950 no . . C(13) H(6) 0.950 no . . C(18) H(7) 0.950 no . . C(19) H(8) 0.950 no . . C(20) H(9) 0.950 no . . C(25) H(10) 0.950 no . . C(26) H(11) 0.950 no . . C(27) H(12) 0.950 no . . C(29) H(13) 0.990 no . . C(29) H(14) 0.990 no . . C(30) H(15) 0.990 no . . C(30) H(16) 0.990 no . . C(31) H(17) 0.990 no . . C(31) H(18) 0.990 no . . C(32) H(19) 0.990 no . . C(32) H(20) 0.990 no . . C(33) H(21) 0.990 no . . C(33) H(22) 0.990 no . . C(34) H(23) 0.990 no . . C(34) H(24) 0.990 no . . C(35) H(25) 0.990 no . . C(35) H(26) 0.990 no . . C(36) H(27) 0.990 no . . C(36) H(28) 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(2) Ru(1) O(1) 89.52(4) yes . . . Ru(2) Ru(1) O(3) 89.77(4) yes . . . Ru(2) Ru(1) O(5) 90.08(4) yes . . . Ru(2) Ru(1) O(7) 88.86(4) yes . . . Ru(2) Ru(1) O(9) 173.47(4) yes . . . O(1) Ru(1) O(3) 89.61(6) yes . . . O(1) Ru(1) O(5) 178.25(6) yes . . . O(1) Ru(1) O(7) 90.27(6) yes . . . O(1) Ru(1) O(9) 85.15(6) yes . . . O(3) Ru(1) O(5) 88.68(6) yes . . . O(3) Ru(1) O(7) 178.62(6) yes . . . O(3) Ru(1) O(9) 93.96(6) yes . . . O(5) Ru(1) O(7) 91.43(6) yes . . . O(5) Ru(1) O(9) 95.36(6) yes . . . O(7) Ru(1) O(9) 87.40(6) yes . . . Ru(1) Ru(2) O(2) 89.81(4) yes . . . Ru(1) Ru(2) O(4) 89.44(4) yes . . . Ru(1) Ru(2) O(6) 89.16(4) yes . . . Ru(1) Ru(2) O(8) 90.33(4) yes . . . Ru(1) Ru(2) O(10) 177.90(4) yes . . . O(2) Ru(2) O(4) 88.79(6) yes . . . O(2) Ru(2) O(6) 178.92(6) yes . . . O(2) Ru(2) O(8) 90.00(6) yes . . . O(2) Ru(2) O(10) 92.28(6) yes . . . O(4) Ru(2) O(6) 90.87(6) yes . . . O(4) Ru(2) O(8) 178.76(6) yes . . . O(4) Ru(2) O(10) 90.40(6) yes . . . O(6) Ru(2) O(8) 90.35(6) yes . . . O(6) Ru(2) O(10) 88.74(6) yes . . . O(8) Ru(2) O(10) 89.87(6) yes . . . Ru(1) O(1) C(1) 117.78(13) yes . . . Ru(2) O(2) C(1) 117.79(13) yes . . . Ru(1) O(3) C(8) 117.34(13) yes . . . Ru(2) O(4) C(8) 117.97(13) yes . . . Ru(1) O(5) C(15) 117.03(12) yes . . . Ru(2) O(6) C(15) 118.09(12) yes . . . Ru(1) O(7) C(22) 118.30(13) yes . . . Ru(2) O(8) C(22) 116.94(13) yes . . . Ru(1) O(9) C(29) 116.35(12) yes . . . Ru(1) O(9) C(32) 118.10(13) yes . . . C(29) O(9) C(32) 108.91(16) yes . . . Ru(2) O(10) C(33) 116.44(13) yes . . . Ru(2) O(10) C(36) 120.36(16) yes . . . C(33) O(10) C(36) 106.93(18) yes . . . O(1) C(1) O(2) 125.06(19) yes . . . O(1) C(1) C(2) 117.32(18) yes . . . O(2) C(1) C(2) 117.62(18) yes . . . C(1) C(2) C(3) 122.9(2) yes . . . C(1) C(2) C(7) 121.8(2) yes . . . C(3) C(2) C(7) 115.3(2) yes . . . F(1) C(3) C(2) 118.4(2) yes . . . F(1) C(3) C(4) 118.1(3) yes . . . C(2) C(3) C(4) 123.4(3) yes . . . C(3) C(4) C(5) 118.6(3) yes . . . C(4) C(5) C(6) 120.7(3) yes . . . C(5) C(6) C(7) 118.2(3) yes . . . F(2) C(7) C(2) 118.2(2) yes . . . F(2) C(7) C(6) 118.1(3) yes . . . C(2) C(7) C(6) 123.7(3) yes . . . O(3) C(8) O(4) 125.37(18) yes . . . O(3) C(8) C(9) 117.44(18) yes . . . O(4) C(8) C(9) 117.19(18) yes . . . C(8) C(9) C(10) 122.43(19) yes . . . C(8) C(9) C(14) 122.85(18) yes . . . C(10) C(9) C(14) 114.67(19) yes . . . F(3) C(10) C(9) 118.69(19) yes . . . F(3) C(10) C(11) 117.9(2) yes . . . C(9) C(10) C(11) 123.4(2) yes . . . C(10) C(11) C(12) 118.8(3) yes . . . C(11) C(12) C(13) 120.5(3) yes . . . C(12) C(13) C(14) 118.5(3) yes . . . F(4) C(14) C(9) 117.79(19) yes . . . F(4) C(14) C(13) 118.0(2) yes . . . C(9) C(14) C(13) 124.2(2) yes . . . O(5) C(15) O(6) 125.31(17) yes . . . O(5) C(15) C(16) 117.97(18) yes . . . O(6) C(15) C(16) 116.71(17) yes . . . C(15) C(16) C(17) 121.24(18) yes . . . C(15) C(16) C(21) 123.47(19) yes . . . C(17) C(16) C(21) 115.3(2) yes . . . F(5) C(17) C(16) 119.19(18) yes . . . F(5) C(17) C(18) 117.2(2) yes . . . C(16) C(17) C(18) 123.6(2) yes . . . C(17) C(18) C(19) 118.6(3) yes . . . C(18) C(19) C(20) 120.5(3) yes . . . C(19) C(20) C(21) 118.8(3) yes . . . F(6) C(21) C(16) 119.4(2) yes . . . F(6) C(21) C(20) 117.3(2) yes . . . C(16) C(21) C(20) 123.3(3) yes . . . O(7) C(22) O(8) 125.56(19) yes . . . O(7) C(22) C(23) 117.20(18) yes . . . O(8) C(22) C(23) 117.23(19) yes . . . C(22) C(23) C(24) 122.36(19) yes . . . C(22) C(23) C(28) 122.03(19) yes . . . C(24) C(23) C(28) 115.6(2) yes . . . F(7) C(24) C(23) 118.28(19) yes . . . F(7) C(24) C(25) 118.8(2) yes . . . C(23) C(24) C(25) 122.9(2) yes . . . C(24) C(25) C(26) 118.9(3) yes . . . C(25) C(26) C(27) 120.8(3) yes . . . C(26) C(27) C(28) 118.4(3) yes . . . F(8) C(28) C(23) 118.26(19) yes . . . F(8) C(28) C(27) 118.3(2) yes . . . C(23) C(28) C(27) 123.5(3) yes . . . O(9) C(29) C(30) 105.29(18) yes . . . C(29) C(30) C(31) 102.3(2) yes . . . C(30) C(31) C(32) 102.7(2) yes . . . O(9) C(32) C(31) 106.60(19) yes . . . O(10) C(33) C(34) 103.61(18) yes . . . C(33) C(34) C(35) 102.3(2) yes . . . C(34) C(35) C(36) 104.6(2) yes . . . O(10) C(36) C(35) 107.1(3) yes . . . C(3) C(4) H(1) 120.700 no . . . C(5) C(4) H(1) 120.708 no . . . C(4) C(5) H(2) 119.647 no . . . C(6) C(5) H(2) 119.649 no . . . C(5) C(6) H(3) 120.901 no . . . C(7) C(6) H(3) 120.887 no . . . C(10) C(11) H(4) 120.614 no . . . C(12) C(11) H(4) 120.629 no . . . C(11) C(12) H(5) 119.737 no . . . C(13) C(12) H(5) 119.744 no . . . C(12) C(13) H(6) 120.754 no . . . C(14) C(13) H(6) 120.759 no . . . C(17) C(18) H(7) 120.719 no . . . C(19) C(18) H(7) 120.715 no . . . C(18) C(19) H(8) 119.776 no . . . C(20) C(19) H(8) 119.770 no . . . C(19) C(20) H(9) 120.596 no . . . C(21) C(20) H(9) 120.615 no . . . C(24) C(25) H(10) 120.554 no . . . C(26) C(25) H(10) 120.564 no . . . C(25) C(26) H(11) 119.611 no . . . C(27) C(26) H(11) 119.610 no . . . C(26) C(27) H(12) 120.827 no . . . C(28) C(27) H(12) 120.820 no . . . O(9) C(29) H(13) 110.685 no . . . O(9) C(29) H(14) 110.689 no . . . C(30) C(29) H(13) 110.683 no . . . C(30) C(29) H(14) 110.692 no . . . H(13) C(29) H(14) 108.788 no . . . C(29) C(30) H(15) 111.327 no . . . C(29) C(30) H(16) 111.314 no . . . C(31) C(30) H(15) 111.319 no . . . C(31) C(30) H(16) 111.314 no . . . H(15) C(30) H(16) 109.204 no . . . C(30) C(31) H(17) 111.225 no . . . C(30) C(31) H(18) 111.239 no . . . C(32) C(31) H(17) 111.223 no . . . C(32) C(31) H(18) 111.222 no . . . H(17) C(31) H(18) 109.145 no . . . O(9) C(32) H(19) 110.408 no . . . O(9) C(32) H(20) 110.397 no . . . C(31) C(32) H(19) 110.412 no . . . C(31) C(32) H(20) 110.411 no . . . H(19) C(32) H(20) 108.614 no . . . O(10) C(33) H(21) 111.033 no . . . O(10) C(33) H(22) 111.036 no . . . C(34) C(33) H(21) 111.030 no . . . C(34) C(33) H(22) 111.042 no . . . H(21) C(33) H(22) 109.026 no . . . C(33) C(34) H(23) 111.317 no . . . C(33) C(34) H(24) 111.305 no . . . C(35) C(34) H(23) 111.322 no . . . C(35) C(34) H(24) 111.314 no . . . H(23) C(34) H(24) 109.200 no . . . C(34) C(35) H(25) 110.838 no . . . C(34) C(35) H(26) 110.829 no . . . C(36) C(35) H(25) 110.846 no . . . C(36) C(35) H(26) 110.835 no . . . H(25) C(35) H(26) 108.892 no . . . O(10) C(36) H(27) 110.300 no . . . O(10) C(36) H(28) 110.294 no . . . C(35) C(36) H(27) 110.302 no . . . C(35) C(36) H(28) 110.303 no . . . H(27) C(36) H(28) 108.544 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) O(2) 2.763(3) no . . F(1) C(1) 2.834(3) no . . F(1) C(7) 3.583(3) no . . F(2) F(8) 3.571(2) no . . F(2) O(1) 2.725(2) no . . F(2) C(1) 2.814(3) no . . F(2) C(3) 3.579(3) no . . F(2) C(5) 3.593(3) no . . F(3) O(4) 2.6747(19) no . . F(3) C(8) 2.848(3) no . . F(3) C(12) 3.598(3) no . . F(3) C(14) 3.584(3) no . . F(3) C(34) 3.508(3) no . . F(4) O(3) 2.681(2) no . . F(4) C(8) 2.834(3) no . . F(4) C(10) 3.584(3) no . . F(4) C(12) 3.594(3) no . . F(5) O(6) 2.613(2) no . . F(5) C(15) 2.833(3) no . . F(5) C(19) 3.594(3) no . . F(5) C(21) 3.596(3) no . . F(6) O(5) 2.6980(19) no . . F(6) C(15) 2.874(3) no . . F(6) C(17) 3.592(3) no . . F(6) C(19) 3.587(3) no . . F(7) O(8) 2.778(2) no . . F(7) C(22) 2.837(3) no . . F(7) C(26) 3.599(3) no . . F(7) C(28) 3.587(3) no . . F(8) O(7) 2.7371(19) no . . F(8) C(22) 2.822(3) no . . F(8) C(24) 3.593(3) no . . F(8) C(26) 3.597(3) no . . O(1) C(3) 3.538(3) no . . O(1) C(7) 2.927(3) no . . O(1) C(8) 3.488(3) no . . O(1) C(22) 3.563(3) no . . O(1) C(29) 3.292(3) no . . O(1) C(32) 3.567(3) no . . O(2) C(3) 2.942(3) no . . O(2) C(7) 3.530(3) no . . O(2) C(8) 3.517(3) no . . O(2) C(22) 3.521(3) no . . O(2) C(36) 3.255(4) no . . O(3) C(1) 3.558(3) no . . O(3) C(10) 3.589(3) no . . O(3) C(14) 2.919(3) no . . O(3) C(15) 3.465(3) no . . O(3) C(32) 3.276(3) no . . O(4) C(1) 3.499(3) no . . O(4) C(10) 2.896(3) no . . O(4) C(14) 3.570(3) no . . O(4) C(15) 3.520(3) no . . O(4) C(33) 3.382(3) no . . O(4) C(34) 3.453(3) no . . O(5) C(8) 3.544(3) no . . O(5) C(17) 3.582(3) no . . O(5) C(21) 2.913(3) no . . O(5) C(22) 3.576(3) no . . O(6) C(8) 3.542(3) no . . O(6) C(17) 2.858(3) no . . O(6) C(21) 3.591(3) no . . O(6) C(22) 3.540(3) no . . O(6) C(33) 3.234(3) no . . O(7) C(1) 3.520(3) no . . O(7) C(15) 3.593(3) no . . O(7) C(24) 3.538(3) no . . O(7) C(28) 2.927(3) no . . O(7) C(29) 3.144(3) no . . O(8) C(1) 3.550(3) no . . O(8) C(15) 3.595(3) no . . O(8) C(24) 2.950(3) no . . O(8) C(28) 3.535(3) no . . C(2) C(5) 2.800(4) no . . C(3) C(6) 2.744(4) no . . C(4) C(7) 2.734(4) no . . C(9) C(12) 2.812(3) no . . C(10) C(13) 2.744(4) no . . C(11) C(14) 2.734(4) no . . C(16) C(19) 2.807(4) no . . C(17) C(20) 2.742(4) no . . C(18) C(21) 2.747(4) no . . C(23) C(26) 2.799(4) no . . C(24) C(27) 2.752(4) no . . C(25) C(28) 2.742(4) no . . F(1) C(18) 3.074(3) no . 4_665 F(1) C(19) 3.295(4) no . 4_665 F(2) F(7) 3.065(2) no . 4_565 F(2) C(11) 3.097(3) no . 1_455 F(2) C(12) 3.371(3) no . 1_455 F(3) F(8) 3.0615(19) no . 1_655 F(3) C(27) 3.200(3) no . 1_655 F(3) C(28) 3.563(3) no . 1_655 F(4) F(5) 3.573(2) no . 4_665 F(4) C(4) 3.134(3) no . 3_647 F(4) C(5) 3.542(3) no . 3_647 F(4) C(26) 3.373(3) no . 4_565 F(5) F(4) 3.573(2) no . 4_664 F(5) C(13) 3.306(3) no . 4_664 F(5) C(14) 3.481(3) no . 4_664 F(5) C(26) 3.230(3) no . 1_655 F(5) C(27) 3.177(3) no . 1_655 F(6) C(5) 3.281(4) no . 4_564 F(6) C(6) 3.110(3) no . 4_564 F(6) C(12) 3.482(3) no . 2_457 F(6) C(13) 3.314(3) no . 2_457 F(7) F(2) 3.065(2) no . 4_564 F(7) C(6) 3.190(3) no . 4_564 F(7) C(7) 3.155(3) no . 4_564 F(7) C(20) 3.067(3) no . 3_656 F(7) C(21) 3.521(3) no . 3_656 F(7) C(30) 3.565(3) no . 4_564 F(8) F(3) 3.0615(19) no . 1_455 F(8) C(10) 3.541(3) no . 1_455 F(8) C(11) 3.247(3) no . 1_455 O(2) C(34) 3.444(3) no . 2_467 O(3) C(29) 3.551(3) no . 2_557 O(5) C(30) 3.588(3) no . 2_557 O(7) C(5) 3.121(3) no . 4_564 O(7) C(6) 3.544(3) no . 4_564 O(8) C(20) 3.451(3) no . 3_656 O(8) C(35) 3.548(3) no . 2_467 C(4) F(4) 3.134(3) no . 3_657 C(5) F(4) 3.542(3) no . 3_657 C(5) F(6) 3.281(4) no . 4_565 C(5) O(7) 3.121(3) no . 4_565 C(5) C(22) 3.467(4) no . 4_565 C(5) C(23) 3.427(4) no . 4_565 C(6) F(6) 3.110(3) no . 4_565 C(6) F(7) 3.190(3) no . 4_565 C(6) O(7) 3.544(3) no . 4_565 C(6) C(22) 3.487(4) no . 4_565 C(6) C(23) 3.448(4) no . 4_565 C(6) C(24) 3.358(4) no . 4_565 C(7) F(7) 3.155(3) no . 4_565 C(7) C(24) 3.345(4) no . 4_565 C(9) C(18) 3.352(4) no . 4_665 C(10) F(8) 3.541(3) no . 1_655 C(11) F(2) 3.097(3) no . 1_655 C(11) F(8) 3.247(3) no . 1_655 C(12) F(2) 3.371(3) no . 1_655 C(12) F(6) 3.482(3) no . 2_557 C(13) F(5) 3.306(3) no . 4_665 C(13) F(6) 3.314(3) no . 2_557 C(13) C(17) 3.487(4) no . 4_665 C(14) F(5) 3.481(3) no . 4_665 C(14) C(17) 3.584(4) no . 4_665 C(14) C(18) 3.442(4) no . 4_665 C(17) C(13) 3.487(4) no . 4_664 C(17) C(14) 3.584(4) no . 4_664 C(18) F(1) 3.074(3) no . 4_664 C(18) C(9) 3.352(4) no . 4_664 C(18) C(14) 3.442(4) no . 4_664 C(19) F(1) 3.295(4) no . 4_664 C(20) F(7) 3.067(3) no . 3_646 C(20) O(8) 3.451(3) no . 3_646 C(21) F(7) 3.521(3) no . 3_646 C(22) C(5) 3.467(4) no . 4_564 C(22) C(6) 3.487(4) no . 4_564 C(23) C(5) 3.427(4) no . 4_564 C(23) C(6) 3.448(4) no . 4_564 C(24) C(6) 3.358(4) no . 4_564 C(24) C(7) 3.345(4) no . 4_564 C(26) F(4) 3.373(3) no . 4_564 C(26) F(5) 3.230(3) no . 1_455 C(27) F(3) 3.200(3) no . 1_455 C(27) F(5) 3.177(3) no . 1_455 C(28) F(3) 3.563(3) no . 1_455 C(29) O(3) 3.551(3) no . 2_457 C(30) F(7) 3.565(3) no . 4_565 C(30) O(5) 3.588(3) no . 2_457 C(34) O(2) 3.444(3) no . 2_567 C(35) O(8) 3.548(3) no . 2_567 Ru(1) H(14) 3.0803 no . . Ru(1) H(19) 3.1483 no . . Ru(2) H(22) 3.0911 no . . Ru(2) H(27) 3.1691 no . . F(1) H(1) 2.5314 no . . F(1) H(27) 3.2742 no . . F(2) H(3) 2.5290 no . . F(2) H(14) 3.1543 no . . F(2) H(16) 2.9038 no . . F(3) H(4) 2.5239 no . . F(3) H(22) 3.5058 no . . F(3) H(24) 2.6534 no . . F(4) H(6) 2.5279 no . . F(4) H(19) 2.9833 no . . F(5) H(7) 2.5053 no . . F(5) H(22) 2.6535 no . . F(6) H(9) 2.5120 no . . F(7) H(10) 2.5305 no . . F(8) H(12) 2.5346 no . . F(8) H(14) 2.8425 no . . O(1) H(14) 2.8906 no . . O(1) H(16) 3.0931 no . . O(1) H(19) 3.1766 no . . O(2) H(27) 2.5338 no . . O(3) H(19) 2.6768 no . . O(3) H(20) 3.5203 no . . O(4) H(22) 3.0610 no . . O(4) H(24) 2.7672 no . . O(6) H(22) 2.5774 no . . O(7) H(13) 3.5255 no . . O(7) H(14) 2.5159 no . . O(9) H(15) 3.2073 no . . O(9) H(16) 2.7759 no . . O(9) H(17) 2.8593 no . . O(9) H(18) 3.1893 no . . O(10) H(23) 3.1777 no . . O(10) H(24) 2.6866 no . . O(10) H(25) 3.0990 no . . O(10) H(26) 2.9789 no . . C(2) H(1) 3.2791 no . . C(2) H(3) 3.2894 no . . C(3) H(2) 3.2317 no . . C(4) H(3) 3.2582 no . . C(6) H(1) 3.2570 no . . C(7) H(2) 3.2245 no . . C(9) H(4) 3.2925 no . . C(9) H(6) 3.2913 no . . C(10) H(5) 3.2363 no . . C(11) H(6) 3.2552 no . . C(13) H(4) 3.2536 no . . C(14) H(5) 3.2258 no . . C(16) H(7) 3.2893 no . . C(16) H(9) 3.2875 no . . C(17) H(8) 3.2322 no . . C(18) H(9) 3.2611 no . . C(20) H(7) 3.2602 no . . C(21) H(8) 3.2354 no . . C(23) H(10) 3.2845 no . . C(23) H(12) 3.2873 no . . C(24) H(11) 3.2308 no . . C(25) H(12) 3.2616 no . . C(27) H(10) 3.2595 no . . C(28) H(11) 3.2291 no . . C(29) H(17) 2.7441 no . . C(29) H(18) 3.2229 no . . C(29) H(19) 3.0024 no . . C(29) H(20) 3.0682 no . . C(30) H(19) 2.8454 no . . C(30) H(20) 3.1977 no . . C(31) H(13) 2.7617 no . . C(31) H(14) 3.2157 no . . C(32) H(13) 2.9065 no . . C(32) H(14) 3.1394 no . . C(32) H(15) 3.2375 no . . C(32) H(16) 2.7585 no . . C(33) H(25) 3.1830 no . . C(33) H(26) 2.7919 no . . C(33) H(27) 3.0900 no . . C(33) H(28) 2.8884 no . . C(34) H(27) 2.9839 no . . C(34) H(28) 3.1095 no . . C(35) H(21) 2.7059 no . . C(35) H(22) 3.2173 no . . C(36) H(21) 2.7398 no . . C(36) H(22) 3.1717 no . . C(36) H(23) 3.2081 no . . C(36) H(24) 2.8258 no . . H(1) H(2) 2.3345 no . . H(2) H(3) 2.3369 no . . H(4) H(5) 2.3368 no . . H(5) H(6) 2.3331 no . . H(7) H(8) 2.3455 no . . H(8) H(9) 2.3324 no . . H(10) H(11) 2.3355 no . . H(11) H(12) 2.3351 no . . H(13) H(15) 2.2877 no . . H(13) H(16) 2.8658 no . . H(13) H(17) 2.7902 no . . H(13) H(20) 3.3676 no . . H(14) H(15) 2.5618 no . . H(14) H(16) 2.2929 no . . H(14) H(19) 3.5801 no . . H(15) H(17) 2.3160 no . . H(15) H(18) 2.5666 no . . H(16) H(17) 2.8839 no . . H(16) H(18) 2.3169 no . . H(16) H(19) 2.8917 no . . H(17) H(19) 2.8491 no . . H(17) H(20) 2.2700 no . . H(18) H(19) 2.2647 no . . H(18) H(20) 2.6097 no . . H(21) H(23) 2.3057 no . . H(21) H(24) 2.8726 no . . H(21) H(26) 2.8013 no . . H(21) H(28) 2.9897 no . . H(22) H(23) 2.5320 no . . H(22) H(24) 2.3083 no . . H(23) H(25) 2.5917 no . . H(23) H(26) 2.2726 no . . H(24) H(25) 2.2760 no . . H(24) H(26) 2.8551 no . . H(24) H(27) 3.1465 no . . H(25) H(27) 2.1981 no . . H(25) H(28) 2.6736 no . . H(26) H(27) 2.7623 no . . H(26) H(28) 2.1993 no . . F(1) H(7) 2.5806 no . 4_665 F(1) H(8) 3.0062 no . 4_665 F(1) H(23) 3.2419 no . 2_467 F(2) H(4) 2.3467 no . 1_455 F(2) H(5) 2.9034 no . 1_455 F(2) H(26) 2.8361 no . 2_467 F(3) H(12) 2.4613 no . 1_655 F(3) H(17) 2.9926 no . 2_557 F(3) H(20) 3.5403 no . 2_557 F(3) H(28) 3.2176 no . 2_567 F(4) H(1) 2.4074 no . 3_647 F(4) H(2) 3.2093 no . 3_647 F(4) H(7) 3.3514 no . 4_665 F(4) H(10) 3.4510 no . 4_565 F(4) H(11) 2.5189 no . 4_565 F(4) H(13) 2.9535 no . 2_557 F(5) H(6) 3.2388 no . 4_664 F(5) H(11) 2.6809 no . 1_655 F(5) H(12) 2.5874 no . 1_655 F(5) H(17) 3.2649 no . 2_557 F(5) H(18) 3.3763 no . 2_557 F(6) H(2) 3.0216 no . 4_564 F(6) H(3) 2.7011 no . 4_564 F(6) H(5) 3.0168 no . 2_457 F(6) H(6) 2.6925 no . 2_457 F(6) H(15) 3.4026 no . 2_557 F(6) H(21) 3.1016 no . 3_646 F(7) H(3) 3.1090 no . 4_564 F(7) H(5) 3.0102 no . 4_664 F(7) H(9) 2.8294 no . 3_656 F(7) H(16) 2.6911 no . 4_564 F(8) H(4) 2.6014 no . 1_455 F(8) H(20) 3.1578 no . 2_457 F(8) H(25) 3.4741 no . 2_467 F(8) H(26) 3.0815 no . 2_467 F(8) H(28) 3.5533 no . 2_467 O(1) H(10) 3.2267 no . 4_565 O(1) H(26) 3.5987 no . 2_467 O(2) H(23) 2.6154 no . 2_467 O(2) H(26) 3.1513 no . 2_467 O(3) H(13) 2.6982 no . 2_557 O(3) H(15) 3.2078 no . 2_557 O(3) H(17) 3.3679 no . 2_557 O(4) H(7) 3.4040 no . 4_665 O(4) H(8) 3.2064 no . 4_665 O(5) H(2) 3.0541 no . 4_564 O(5) H(3) 3.0862 no . 4_564 O(5) H(15) 2.6328 no . 2_557 O(6) H(3) 3.3876 no . 4_564 O(7) H(2) 2.6194 no . 4_564 O(7) H(3) 3.4306 no . 4_564 O(8) H(9) 2.5733 no . 3_656 O(8) H(25) 2.9291 no . 2_467 O(8) H(26) 3.3778 no . 2_467 O(9) H(2) 3.5942 no . 4_564 O(10) H(9) 2.9268 no . 3_656 C(1) H(23) 3.0971 no . 2_467 C(1) H(26) 3.0136 no . 2_467 C(2) H(21) 3.2874 no . 2_467 C(2) H(23) 2.9467 no . 2_467 C(2) H(26) 3.0457 no . 2_467 C(3) H(7) 3.4562 no . 4_665 C(3) H(21) 3.2314 no . 2_467 C(3) H(23) 3.0475 no . 2_467 C(4) H(6) 3.4168 no . 3_657 C(4) H(11) 3.5649 no . 2_567 C(4) H(21) 3.1359 no . 2_467 C(5) H(6) 3.0221 no . 3_657 C(5) H(21) 3.0046 no . 2_467 C(6) H(21) 3.0093 no . 2_467 C(7) H(4) 3.4754 no . 1_455 C(7) H(21) 3.1400 no . 2_467 C(7) H(26) 2.9868 no . 2_467 C(8) H(7) 3.3101 no . 4_665 C(8) H(13) 3.2319 no . 2_557 C(8) H(17) 3.1149 no . 2_557 C(9) H(7) 3.1447 no . 4_665 C(9) H(13) 3.0761 no . 2_557 C(9) H(17) 3.1067 no . 2_557 C(10) H(17) 3.1070 no . 2_557 C(10) H(20) 3.2021 no . 2_557 C(11) H(20) 3.1966 no . 2_557 C(13) H(2) 3.1485 no . 3_647 C(14) H(1) 3.4950 no . 3_647 C(14) H(2) 3.4633 no . 3_647 C(14) H(7) 3.2137 no . 4_665 C(14) H(11) 3.4558 no . 4_565 C(14) H(13) 2.9754 no . 2_557 C(15) H(3) 2.9215 no . 4_564 C(15) H(15) 3.0843 no . 2_557 C(15) H(17) 3.4851 no . 2_557 C(16) H(3) 3.1521 no . 4_564 C(16) H(15) 3.1366 no . 2_557 C(16) H(17) 3.4985 no . 2_557 C(16) H(18) 3.3883 no . 2_557 C(17) H(17) 3.4177 no . 2_557 C(17) H(18) 3.0801 no . 2_557 C(18) H(18) 3.3123 no . 2_557 C(19) H(24) 3.2226 no . 4_664 C(19) H(25) 3.1467 no . 4_664 C(20) H(25) 3.5134 no . 4_664 C(20) H(28) 3.2997 no . 3_646 C(21) H(3) 3.0948 no . 4_564 C(21) H(15) 3.3130 no . 2_557 C(22) H(2) 3.2774 no . 4_564 C(22) H(3) 3.3321 no . 4_564 C(22) H(9) 3.5629 no . 3_656 C(22) H(25) 3.0733 no . 2_467 C(22) H(26) 3.2881 no . 2_467 C(23) H(2) 3.5837 no . 4_564 C(23) H(25) 2.8996 no . 2_467 C(23) H(26) 3.4970 no . 2_467 C(24) H(3) 3.5742 no . 4_564 C(24) H(9) 3.4388 no . 3_656 C(24) H(16) 3.4160 no . 4_564 C(24) H(25) 3.4505 no . 2_467 C(25) H(16) 3.2559 no . 4_564 C(25) H(18) 3.5491 no . 4_564 C(26) H(7) 3.5580 no . 1_455 C(28) H(25) 3.1683 no . 2_467 C(28) H(26) 3.4366 no . 2_467 C(30) H(10) 3.2839 no . 4_565 C(31) H(10) 3.2485 no . 4_565 C(32) H(10) 3.3863 no . 4_565 C(33) H(6) 3.3940 no . 4_664 C(34) H(8) 3.1924 no . 4_665 C(34) H(27) 3.5626 no . 2_567 C(35) H(8) 3.0370 no . 4_665 C(36) H(8) 3.5209 no . 4_665 C(36) H(9) 3.3460 no . 3_656 C(36) H(23) 3.5491 no . 2_467 H(1) F(4) 2.4074 no . 3_657 H(1) C(14) 3.4950 no . 3_657 H(1) H(6) 3.3720 no . 3_657 H(1) H(10) 3.4086 no . 2_567 H(1) H(11) 3.0059 no . 2_567 H(1) H(18) 3.5016 no . 3_657 H(1) H(19) 3.1324 no . 3_657 H(2) F(4) 3.2093 no . 3_657 H(2) F(6) 3.0216 no . 4_565 H(2) O(5) 3.0541 no . 4_565 H(2) O(7) 2.6194 no . 4_565 H(2) O(9) 3.5942 no . 4_565 H(2) C(13) 3.1485 no . 3_657 H(2) C(14) 3.4633 no . 3_657 H(2) C(22) 3.2774 no . 4_565 H(2) C(23) 3.5837 no . 4_565 H(2) H(6) 2.6372 no . 3_657 H(2) H(13) 3.4585 no . 4_565 H(2) H(21) 3.4637 no . 2_467 H(3) F(6) 2.7011 no . 4_565 H(3) F(7) 3.1090 no . 4_565 H(3) O(5) 3.0862 no . 4_565 H(3) O(6) 3.3876 no . 4_565 H(3) O(7) 3.4306 no . 4_565 H(3) C(15) 2.9215 no . 4_565 H(3) C(16) 3.1521 no . 4_565 H(3) C(21) 3.0948 no . 4_565 H(3) C(22) 3.3321 no . 4_565 H(3) C(24) 3.5742 no . 4_565 H(3) H(4) 3.5720 no . 1_455 H(3) H(5) 3.2321 no . 1_455 H(3) H(21) 3.4619 no . 2_467 H(4) F(2) 2.3467 no . 1_655 H(4) F(8) 2.6014 no . 1_655 H(4) C(7) 3.4754 no . 1_655 H(4) H(3) 3.5720 no . 1_655 H(4) H(14) 3.4860 no . 1_655 H(4) H(20) 3.3884 no . 2_557 H(4) H(26) 3.3810 no . 2_567 H(4) H(28) 3.0460 no . 2_567 H(5) F(2) 2.9034 no . 1_655 H(5) F(6) 3.0168 no . 2_557 H(5) F(7) 3.0102 no . 4_665 H(5) H(3) 3.2321 no . 1_655 H(5) H(15) 3.3753 no . 1_655 H(5) H(16) 3.3432 no . 1_655 H(6) F(5) 3.2388 no . 4_665 H(6) F(6) 2.6925 no . 2_557 H(6) C(4) 3.4168 no . 3_647 H(6) C(5) 3.0221 no . 3_647 H(6) C(33) 3.3940 no . 4_665 H(6) H(1) 3.3720 no . 3_647 H(6) H(2) 2.6372 no . 3_647 H(6) H(21) 2.8499 no . 4_665 H(6) H(22) 3.1110 no . 4_665 H(7) F(1) 2.5806 no . 4_664 H(7) F(4) 3.3514 no . 4_664 H(7) O(4) 3.4040 no . 4_664 H(7) C(3) 3.4562 no . 4_664 H(7) C(8) 3.3101 no . 4_664 H(7) C(9) 3.1447 no . 4_664 H(7) C(14) 3.2137 no . 4_664 H(7) C(26) 3.5580 no . 1_655 H(7) H(11) 3.1386 no . 1_655 H(8) F(1) 3.0062 no . 4_664 H(8) O(4) 3.2064 no . 4_664 H(8) C(34) 3.1924 no . 4_664 H(8) C(35) 3.0370 no . 4_664 H(8) C(36) 3.5209 no . 4_664 H(8) H(24) 2.5336 no . 4_664 H(8) H(25) 2.3438 no . 4_664 H(8) H(27) 3.1070 no . 4_664 H(9) F(7) 2.8294 no . 3_646 H(9) O(8) 2.5733 no . 3_646 H(9) O(10) 2.9268 no . 3_646 H(9) C(22) 3.5629 no . 3_646 H(9) C(24) 3.4388 no . 3_646 H(9) C(36) 3.3460 no . 3_646 H(9) H(24) 3.4773 no . 4_664 H(9) H(25) 3.1128 no . 4_664 H(9) H(28) 2.8985 no . 3_646 H(10) F(4) 3.4510 no . 4_564 H(10) O(1) 3.2267 no . 4_564 H(10) C(30) 3.2839 no . 4_564 H(10) C(31) 3.2485 no . 4_564 H(10) C(32) 3.3863 no . 4_564 H(10) H(1) 3.4086 no . 2_467 H(10) H(16) 2.5537 no . 4_564 H(10) H(18) 2.7508 no . 4_564 H(10) H(19) 2.7399 no . 4_564 H(11) F(4) 2.5189 no . 4_564 H(11) F(5) 2.6809 no . 1_455 H(11) C(4) 3.5649 no . 2_467 H(11) C(14) 3.4558 no . 4_564 H(11) H(1) 3.0059 no . 2_467 H(11) H(7) 3.1386 no . 1_455 H(11) H(22) 3.5629 no . 1_455 H(12) F(3) 2.4613 no . 1_455 H(12) F(5) 2.5874 no . 1_455 H(12) H(17) 3.1540 no . 2_457 H(12) H(18) 3.5642 no . 2_457 H(12) H(22) 3.3051 no . 1_455 H(13) F(4) 2.9535 no . 2_457 H(13) O(3) 2.6982 no . 2_457 H(13) C(8) 3.2319 no . 2_457 H(13) C(9) 3.0761 no . 2_457 H(13) C(14) 2.9754 no . 2_457 H(13) H(2) 3.4585 no . 4_564 H(13) H(19) 3.3271 no . 2_457 H(13) H(20) 3.2695 no . 2_457 H(14) H(4) 3.4860 no . 1_455 H(14) H(20) 3.4046 no . 2_457 H(15) F(6) 3.4026 no . 2_457 H(15) O(3) 3.2078 no . 2_457 H(15) O(5) 2.6328 no . 2_457 H(15) C(15) 3.0843 no . 2_457 H(15) C(16) 3.1366 no . 2_457 H(15) C(21) 3.3130 no . 2_457 H(15) H(5) 3.3753 no . 1_455 H(16) F(7) 2.6911 no . 4_565 H(16) C(24) 3.4160 no . 4_565 H(16) C(25) 3.2559 no . 4_565 H(16) H(5) 3.3432 no . 1_455 H(16) H(10) 2.5537 no . 4_565 H(17) F(3) 2.9926 no . 2_457 H(17) F(5) 3.2649 no . 2_457 H(17) O(3) 3.3679 no . 2_457 H(17) C(8) 3.1149 no . 2_457 H(17) C(9) 3.1067 no . 2_457 H(17) C(10) 3.1070 no . 2_457 H(17) C(15) 3.4851 no . 2_457 H(17) C(16) 3.4985 no . 2_457 H(17) C(17) 3.4177 no . 2_457 H(17) H(12) 3.1540 no . 2_557 H(18) F(5) 3.3763 no . 2_457 H(18) C(16) 3.3883 no . 2_457 H(18) C(17) 3.0801 no . 2_457 H(18) C(18) 3.3123 no . 2_457 H(18) C(25) 3.5491 no . 4_565 H(18) H(1) 3.5016 no . 3_647 H(18) H(10) 2.7508 no . 4_565 H(18) H(12) 3.5642 no . 2_557 H(19) H(1) 3.1324 no . 3_647 H(19) H(10) 2.7399 no . 4_565 H(19) H(13) 3.3271 no . 2_557 H(20) F(3) 3.5403 no . 2_457 H(20) F(8) 3.1578 no . 2_557 H(20) C(10) 3.2021 no . 2_457 H(20) C(11) 3.1966 no . 2_457 H(20) H(4) 3.3884 no . 2_457 H(20) H(13) 3.2695 no . 2_557 H(20) H(14) 3.4046 no . 2_557 H(21) F(6) 3.1016 no . 3_656 H(21) C(2) 3.2874 no . 2_567 H(21) C(3) 3.2314 no . 2_567 H(21) C(4) 3.1359 no . 2_567 H(21) C(5) 3.0046 no . 2_567 H(21) C(6) 3.0093 no . 2_567 H(21) C(7) 3.1400 no . 2_567 H(21) H(2) 3.4637 no . 2_567 H(21) H(3) 3.4619 no . 2_567 H(21) H(6) 2.8499 no . 4_664 H(22) H(6) 3.1110 no . 4_664 H(22) H(11) 3.5629 no . 1_655 H(22) H(12) 3.3051 no . 1_655 H(23) F(1) 3.2419 no . 2_567 H(23) O(2) 2.6154 no . 2_567 H(23) C(1) 3.0971 no . 2_567 H(23) C(2) 2.9467 no . 2_567 H(23) C(3) 3.0475 no . 2_567 H(23) C(36) 3.5491 no . 2_567 H(23) H(27) 2.7969 no . 2_567 H(23) H(28) 3.4889 no . 2_567 H(24) C(19) 3.2226 no . 4_665 H(24) H(8) 2.5336 no . 4_665 H(24) H(9) 3.4773 no . 4_665 H(24) H(27) 3.4675 no . 2_567 H(24) H(28) 3.4009 no . 2_567 H(25) F(8) 3.4741 no . 2_567 H(25) O(8) 2.9291 no . 2_567 H(25) C(19) 3.1467 no . 4_665 H(25) C(20) 3.5134 no . 4_665 H(25) C(22) 3.0733 no . 2_567 H(25) C(23) 2.8996 no . 2_567 H(25) C(24) 3.4505 no . 2_567 H(25) C(28) 3.1683 no . 2_567 H(25) H(8) 2.3438 no . 4_665 H(25) H(9) 3.1128 no . 4_665 H(26) F(2) 2.8361 no . 2_567 H(26) F(8) 3.0815 no . 2_567 H(26) O(1) 3.5987 no . 2_567 H(26) O(2) 3.1513 no . 2_567 H(26) O(8) 3.3778 no . 2_567 H(26) C(1) 3.0136 no . 2_567 H(26) C(2) 3.0457 no . 2_567 H(26) C(7) 2.9868 no . 2_567 H(26) C(22) 3.2881 no . 2_567 H(26) C(23) 3.4970 no . 2_567 H(26) C(28) 3.4366 no . 2_567 H(26) H(4) 3.3810 no . 2_467 H(27) C(34) 3.5626 no . 2_467 H(27) H(8) 3.1070 no . 4_665 H(27) H(23) 2.7969 no . 2_467 H(27) H(24) 3.4675 no . 2_467 H(28) F(3) 3.2176 no . 2_467 H(28) F(8) 3.5533 no . 2_567 H(28) C(20) 3.2997 no . 3_656 H(28) H(4) 3.0460 no . 2_467 H(28) H(9) 2.8985 no . 3_656 H(28) H(23) 3.4889 no . 2_467 H(28) H(24) 3.4009 no . 2_467 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC766143_r.cif' data_Ru2-345-F3PhCO2-NDMA _database_code_depnum_ccdc_archive 'CCDC 766143' #TrackingRef 'CCDC766143_r.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C70 H68 F12 N4 O10 Ru2 ' _chemical_formula_moiety 'C70 H68 F12 N4 O10 Ru2 ' _chemical_formula_weight 1555.45 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_space_group_name_Hall '-P 2yab' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,+Z #------------------------------------------------------------------------------ _cell_length_a 12.153(5) _cell_length_b 20.238(8) _cell_length_c 13.955(6) _cell_angle_alpha 90.0000 _cell_angle_beta 109.579(5) _cell_angle_gamma 90.0000 _cell_volume 3234(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 8964 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.597 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1584.00 _exptl_absorpt_coefficient_mu 0.566 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.602 _exptl_absorpt_correction_T_max 0.919 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 24649 _diffrn_reflns_av_R_equivalents 0.060 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.964 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_ambient_temperature 93.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7144 _reflns_number_gt 4611 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0434 _refine_ls_wR_factor_ref 0.1117 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7144 _refine_ls_number_parameters 443 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 1.67 _refine_diff_density_min -1.17 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.43544(2) 0.517886(14) 0.53834(2) 0.01618(10) Uani 1.00 1 d . . . F(1) F 0.6241(2) 0.34034(13) 0.98866(17) 0.0484(7) Uani 1.00 1 d . . . F(2) F 0.81783(19) 0.27004(12) 1.00246(17) 0.0419(6) Uani 1.00 1 d . . . F(3) F 0.90235(18) 0.26846(12) 0.84699(17) 0.0395(6) Uani 1.00 1 d . . . F(4) F 0.77466(18) 0.77442(11) 0.83624(17) 0.0382(6) Uani 1.00 1 d . . . F(5) F 0.98958(17) 0.77181(11) 0.82201(17) 0.0375(5) Uani 1.00 1 d . . . F(6) F 1.04443(16) 0.68063(12) 0.70273(17) 0.0368(5) Uani 1.00 1 d . . . O(1) O 0.51215(18) 0.45426(11) 0.65679(17) 0.0188(5) Uani 1.00 1 d . . . O(2) O 0.63985(18) 0.41900(11) 0.58227(17) 0.0203(5) Uani 1.00 1 d . . . O(3) O 0.55394(18) 0.58970(11) 0.61417(17) 0.0196(5) Uani 1.00 1 d . . . O(4) O 0.68051(18) 0.55385(12) 0.53871(17) 0.0196(5) Uani 1.00 1 d . . . O(5) O 0.4054(2) 0.20059(17) 0.6118(2) 0.0508(9) Uani 1.00 1 d . . . N(1) N 0.2902(2) 0.55506(15) 0.6122(2) 0.0209(6) Uani 1.00 1 d . . . N(2) N 0.0169(2) 0.45616(16) 1.1593(2) 0.0301(7) Uani 1.00 1 d . . . C(1) C 0.5983(2) 0.41950(17) 0.6548(2) 0.0192(7) Uani 1.00 1 d . . . C(2) C 0.6540(2) 0.37704(17) 0.7445(2) 0.0189(7) Uani 1.00 1 d . . . C(3) C 0.6097(3) 0.37734(19) 0.8241(2) 0.0272(8) Uani 1.00 1 d . . . C(4) C 0.6639(3) 0.3406(2) 0.9095(2) 0.0301(9) Uani 1.00 1 d . . . C(5) C 0.7633(3) 0.30428(19) 0.9174(2) 0.0278(8) Uani 1.00 1 d . . . C(6) C 0.8059(3) 0.30445(19) 0.8376(2) 0.0260(8) Uani 1.00 1 d . . . C(7) C 0.7529(2) 0.34085(18) 0.7506(2) 0.0238(8) Uani 1.00 1 d . . . C(8) C 0.6525(2) 0.59175(17) 0.6001(2) 0.0187(7) Uani 1.00 1 d . . . C(9) C 0.7409(2) 0.63972(17) 0.6595(2) 0.0189(7) Uani 1.00 1 d . . . C(10) C 0.7136(2) 0.68495(18) 0.7231(2) 0.0228(8) Uani 1.00 1 d . . . C(11) C 0.7974(3) 0.72907(18) 0.7763(2) 0.0264(8) Uani 1.00 1 d . . . C(12) C 0.9092(3) 0.72787(19) 0.7689(2) 0.0264(8) Uani 1.00 1 d . . . C(13) C 0.9345(2) 0.68225(19) 0.7077(2) 0.0253(8) Uani 1.00 1 d . . . C(14) C 0.8529(2) 0.63844(18) 0.6515(2) 0.0241(8) Uani 1.00 1 d . . . C(15) C 0.3041(2) 0.51654(17) 0.7024(2) 0.0184(7) Uani 1.00 1 d . . . C(16) C 0.2775(2) 0.44907(18) 0.6936(2) 0.0243(8) Uani 1.00 1 d . . . C(17) C 0.2954(2) 0.41056(18) 0.7789(2) 0.0244(8) Uani 1.00 1 d . . . C(18) C 0.3406(2) 0.43611(19) 0.8764(2) 0.0242(8) Uani 1.00 1 d . . . C(19) C 0.3677(2) 0.50268(19) 0.8845(2) 0.0244(8) Uani 1.00 1 d . . . C(20) C 0.3506(2) 0.54253(18) 0.8001(2) 0.0227(8) Uani 1.00 1 d . . . C(21) C 0.3106(3) 0.62656(18) 0.6306(2) 0.0282(8) Uani 1.00 1 d . . . C(22) C 0.1718(2) 0.5470(2) 0.5354(2) 0.0299(9) Uani 1.00 1 d . . . C(23) C 0.3582(3) 0.39327(19) 0.9704(2) 0.0269(8) Uani 1.00 1 d . . . C(24) C 0.0987(2) 0.44145(18) 1.1130(2) 0.0221(8) Uani 1.00 1 d . . . C(25) C 0.0744(3) 0.39731(19) 1.0314(2) 0.0264(8) Uani 1.00 1 d . . . C(26) C 0.1575(3) 0.38118(19) 0.9878(2) 0.0261(8) Uani 1.00 1 d . . . C(27) C 0.2705(2) 0.40838(18) 1.0231(2) 0.0227(8) Uani 1.00 1 d . . . C(28) C 0.2939(3) 0.45135(18) 1.1045(2) 0.0249(8) Uani 1.00 1 d . . . C(29) C 0.2115(3) 0.46883(18) 1.1487(2) 0.0254(8) Uani 1.00 1 d . . . C(30) C -0.1024(3) 0.4344(2) 1.1116(3) 0.0399(11) Uani 1.00 1 d . . . C(31) C 0.0351(3) 0.5130(2) 1.2262(3) 0.0393(10) Uani 1.00 1 d . . . C(32) C 0.5252(3) 0.1855(2) 0.6612(3) 0.0528(13) Uani 1.00 1 d . . . C(33) C 0.5846(3) 0.2031(2) 0.5863(3) 0.0387(10) Uani 1.00 1 d . . . C(34) C 0.5087(3) 0.2586(2) 0.5241(3) 0.0363(10) Uani 1.00 1 d . . . C(35) C 0.4058(3) 0.2615(2) 0.5622(3) 0.0431(11) Uani 1.00 1 d . . . H(1) H 0.5424 0.4028 0.8195 0.033 Uiso 1.00 1 c R . . H(2) H 0.7835 0.3411 0.6963 0.029 Uiso 1.00 1 c R . . H(3) H 0.6383 0.6853 0.7295 0.027 Uiso 1.00 1 c R . . H(4) H 0.8716 0.6077 0.6078 0.029 Uiso 1.00 1 c R . . H(5) H 0.2467 0.4296 0.6281 0.029 Uiso 1.00 1 c R . . H(6) H 0.2762 0.3649 0.7706 0.029 Uiso 1.00 1 c R . . H(7) H 0.3991 0.5218 0.9503 0.029 Uiso 1.00 1 c R . . H(8) H 0.3708 0.5880 0.8089 0.027 Uiso 1.00 1 c R . . H(9) H 0.3022 0.6490 0.5663 0.034 Uiso 1.00 1 c R . . H(10) H 0.3896 0.6337 0.6785 0.034 Uiso 1.00 1 c R . . H(11) H 0.2534 0.6445 0.6593 0.034 Uiso 1.00 1 c R . . H(12) H 0.1724 0.5101 0.4900 0.036 Uiso 1.00 1 c R . . H(13) H 0.1494 0.5877 0.4955 0.036 Uiso 1.00 1 c R . . H(14) H 0.1154 0.5378 0.5701 0.036 Uiso 1.00 1 c R . . H(15) H 0.3512 0.3462 0.9501 0.032 Uiso 1.00 1 c R . . H(16) H 0.4380 0.4004 1.0189 0.032 Uiso 1.00 1 c R . . H(17) H -0.0010 0.3780 1.0053 0.032 Uiso 1.00 1 c R . . H(18) H 0.1378 0.3509 0.9326 0.031 Uiso 1.00 1 c R . . H(19) H 0.3700 0.4697 1.1315 0.030 Uiso 1.00 1 c R . . H(20) H 0.2313 0.4995 1.2034 0.031 Uiso 1.00 1 c R . . H(21) H -0.1376 0.4257 1.1640 0.048 Uiso 1.00 1 c R . . H(22) H -0.1034 0.3939 1.0728 0.048 Uiso 1.00 1 c R . . H(23) H -0.1470 0.4690 1.0657 0.048 Uiso 1.00 1 c R . . H(24) H 0.0794 0.4995 1.2960 0.047 Uiso 1.00 1 c R . . H(25) H -0.0406 0.5309 1.2239 0.047 Uiso 1.00 1 c R . . H(26) H 0.0789 0.5469 1.2041 0.047 Uiso 1.00 1 c R . . H(27) H 0.5355 0.1380 0.6788 0.063 Uiso 1.00 1 c R . . H(28) H 0.5575 0.2118 0.7243 0.063 Uiso 1.00 1 c R . . H(29) H 0.5865 0.1649 0.5426 0.046 Uiso 1.00 1 c R . . H(30) H 0.6654 0.2185 0.6213 0.046 Uiso 1.00 1 c R . . H(31) H 0.5517 0.3010 0.5361 0.044 Uiso 1.00 1 c R . . H(32) H 0.4827 0.2483 0.4505 0.044 Uiso 1.00 1 c R . . H(33) H 0.4147 0.2988 0.6102 0.052 Uiso 1.00 1 c R . . H(34) H 0.3320 0.2674 0.5047 0.052 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.01296(16) 0.02196(18) 0.01567(17) 0.00049(11) 0.00752(12) 0.00079(11) F(1) 0.0571(15) 0.0686(18) 0.0302(14) 0.0335(13) 0.0290(12) 0.0227(12) F(2) 0.0496(14) 0.0509(15) 0.0271(13) 0.0239(12) 0.0154(11) 0.0136(11) F(3) 0.0341(12) 0.0516(15) 0.0372(14) 0.0212(11) 0.0178(10) 0.0123(11) F(4) 0.0348(12) 0.0451(15) 0.0347(14) -0.0047(10) 0.0118(10) -0.0187(11) F(5) 0.0285(12) 0.0436(14) 0.0343(14) -0.0152(10) 0.0026(10) -0.0057(11) F(6) 0.0197(10) 0.0513(15) 0.0414(14) -0.0060(10) 0.0130(10) 0.0030(11) O(1) 0.0167(11) 0.0266(13) 0.0165(13) 0.0043(10) 0.0101(10) 0.0034(10) O(2) 0.0179(12) 0.0285(14) 0.0182(13) 0.0010(10) 0.0111(10) 0.0015(10) O(3) 0.0134(11) 0.0260(13) 0.0214(13) -0.0020(10) 0.0087(10) -0.0015(10) O(4) 0.0143(11) 0.0284(14) 0.0182(13) -0.0019(10) 0.0083(10) -0.0020(10) O(5) 0.0310(16) 0.072(2) 0.051(2) -0.0030(15) 0.0165(15) 0.0288(17) N(1) 0.0164(14) 0.0336(18) 0.0159(16) 0.0008(12) 0.0094(12) 0.0019(12) N(2) 0.0267(17) 0.042(2) 0.0276(19) 0.0084(15) 0.0171(14) 0.0036(15) C(1) 0.0172(17) 0.0216(18) 0.0187(19) -0.0053(14) 0.0059(15) -0.0037(14) C(2) 0.0159(17) 0.0233(19) 0.0175(19) 0.0011(14) 0.0057(14) 0.0002(14) C(3) 0.0248(19) 0.037(2) 0.021(2) 0.0063(16) 0.0104(16) 0.0038(16) C(4) 0.038(2) 0.040(2) 0.019(2) 0.0106(18) 0.0187(17) 0.0043(17) C(5) 0.030(2) 0.035(2) 0.018(2) 0.0124(17) 0.0070(17) 0.0104(16) C(6) 0.0219(19) 0.030(2) 0.027(2) 0.0087(16) 0.0102(16) 0.0024(16) C(7) 0.0239(18) 0.028(2) 0.022(2) -0.0010(15) 0.0110(16) -0.0014(15) C(8) 0.0195(17) 0.0224(18) 0.0128(18) -0.0006(14) 0.0037(14) -0.0004(14) C(9) 0.0180(17) 0.0244(19) 0.0144(18) -0.0007(14) 0.0056(14) 0.0015(14) C(10) 0.0190(18) 0.028(2) 0.021(2) -0.0012(15) 0.0060(15) 0.0029(15) C(11) 0.030(2) 0.027(2) 0.021(2) 0.0017(16) 0.0072(17) -0.0016(15) C(12) 0.0241(19) 0.031(2) 0.018(2) -0.0074(16) 0.0001(16) -0.0012(16) C(13) 0.0172(18) 0.032(2) 0.028(2) -0.0017(15) 0.0093(16) 0.0063(16) C(14) 0.0218(18) 0.030(2) 0.022(2) -0.0008(16) 0.0095(16) 0.0004(16) C(15) 0.0141(17) 0.0244(19) 0.0212(19) 0.0014(13) 0.0117(15) 0.0024(14) C(16) 0.0196(18) 0.030(2) 0.026(2) -0.0045(15) 0.0119(16) -0.0077(16) C(17) 0.0215(18) 0.024(2) 0.033(2) -0.0038(15) 0.0163(16) 0.0016(16) C(18) 0.0181(17) 0.032(2) 0.027(2) 0.0057(15) 0.0149(16) 0.0045(16) C(19) 0.0208(19) 0.036(2) 0.0176(19) 0.0034(16) 0.0082(15) -0.0023(16) C(20) 0.0200(18) 0.0244(19) 0.027(2) 0.0013(15) 0.0123(16) -0.0023(15) C(21) 0.027(2) 0.032(2) 0.032(2) 0.0018(16) 0.0181(17) -0.0005(17) C(22) 0.0228(19) 0.041(2) 0.029(2) 0.0050(17) 0.0133(17) 0.0014(18) C(23) 0.027(2) 0.032(2) 0.028(2) 0.0053(16) 0.0172(17) 0.0059(16) C(24) 0.0211(18) 0.028(2) 0.019(2) 0.0042(15) 0.0098(15) 0.0063(15) C(25) 0.0184(18) 0.037(2) 0.025(2) -0.0021(16) 0.0091(16) 0.0024(17) C(26) 0.028(2) 0.031(2) 0.022(2) -0.0001(16) 0.0108(16) -0.0006(16) C(27) 0.0201(18) 0.028(2) 0.022(2) 0.0037(15) 0.0097(15) 0.0062(15) C(28) 0.0221(19) 0.029(2) 0.024(2) -0.0015(16) 0.0085(16) 0.0050(16) C(29) 0.028(2) 0.031(2) 0.019(2) -0.0012(16) 0.0107(16) 0.0017(15) C(30) 0.024(2) 0.067(3) 0.033(2) 0.011(2) 0.0166(19) 0.011(2) C(31) 0.045(2) 0.046(2) 0.035(2) 0.013(2) 0.024(2) 0.001(2) C(32) 0.033(2) 0.079(3) 0.048(3) 0.005(2) 0.015(2) 0.035(2) C(33) 0.041(2) 0.040(2) 0.041(2) 0.000(2) 0.021(2) 0.003(2) C(34) 0.049(2) 0.031(2) 0.031(2) -0.0028(19) 0.016(2) 0.0036(18) C(35) 0.040(2) 0.042(2) 0.050(3) 0.004(2) 0.018(2) 0.010(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2928(4) yes . 3_666 Ru(1) O(1) 2.056(2) yes . . Ru(1) O(2) 2.066(2) yes . 3_666 Ru(1) O(3) 2.070(2) yes . . Ru(1) O(4) 2.058(2) yes . 3_666 F(1) C(4) 1.346(5) yes . . F(2) C(5) 1.342(4) yes . . F(3) C(6) 1.349(4) yes . . F(4) C(11) 1.332(4) yes . . F(5) C(12) 1.345(3) yes . . F(6) C(13) 1.361(4) yes . . O(1) C(1) 1.270(4) yes . . O(2) C(1) 1.273(4) yes . . O(3) C(8) 1.277(4) yes . . O(4) C(8) 1.279(4) yes . . O(5) C(32) 1.420(4) yes . . O(5) C(35) 1.416(5) yes . . N(1) C(15) 1.442(4) yes . . N(1) C(21) 1.476(4) yes . . N(1) C(22) 1.487(3) yes . . N(2) C(24) 1.387(5) yes . . N(2) C(30) 1.446(4) yes . . N(2) C(31) 1.451(5) yes . . C(1) C(2) 1.482(4) yes . . C(2) C(3) 1.387(5) yes . . C(2) C(7) 1.386(5) yes . . C(3) C(4) 1.371(5) yes . . C(4) C(5) 1.387(5) yes . . C(5) C(6) 1.377(6) yes . . C(6) C(7) 1.381(4) yes . . C(8) C(9) 1.479(4) yes . . C(9) C(10) 1.390(5) yes . . C(9) C(14) 1.404(5) yes . . C(10) C(11) 1.370(4) yes . . C(11) C(12) 1.396(5) yes . . C(12) C(13) 1.362(5) yes . . C(13) C(14) 1.365(4) yes . . C(15) C(16) 1.399(4) yes . . C(15) C(20) 1.392(4) yes . . C(16) C(17) 1.378(5) yes . . C(17) C(18) 1.386(5) yes . . C(18) C(19) 1.383(5) yes . . C(18) C(23) 1.526(5) yes . . C(19) C(20) 1.385(5) yes . . C(23) C(27) 1.515(5) yes . . C(24) C(25) 1.399(5) yes . . C(24) C(29) 1.405(4) yes . . C(25) C(26) 1.380(6) yes . . C(26) C(27) 1.406(4) yes . . C(27) C(28) 1.383(5) yes . . C(28) C(29) 1.387(5) yes . . C(32) C(33) 1.499(7) yes . . C(33) C(34) 1.526(5) yes . . C(34) C(35) 1.516(6) yes . . C(3) H(1) 0.950 no . . C(7) H(2) 0.950 no . . C(10) H(3) 0.950 no . . C(14) H(4) 0.950 no . . C(16) H(5) 0.950 no . . C(17) H(6) 0.950 no . . C(19) H(7) 0.950 no . . C(20) H(8) 0.950 no . . C(21) H(9) 0.980 no . . C(21) H(10) 0.980 no . . C(21) H(11) 0.980 no . . C(22) H(12) 0.980 no . . C(22) H(13) 0.980 no . . C(22) H(14) 0.980 no . . C(23) H(15) 0.990 no . . C(23) H(16) 0.990 no . . C(25) H(17) 0.950 no . . C(26) H(18) 0.950 no . . C(28) H(19) 0.950 no . . C(29) H(20) 0.950 no . . C(30) H(21) 0.980 no . . C(30) H(22) 0.980 no . . C(30) H(23) 0.980 no . . C(31) H(24) 0.980 no . . C(31) H(25) 0.980 no . . C(31) H(26) 0.980 no . . C(32) H(27) 0.990 no . . C(32) H(28) 0.990 no . . C(33) H(29) 0.990 no . . C(33) H(30) 0.990 no . . C(34) H(31) 0.990 no . . C(34) H(32) 0.990 no . . C(35) H(33) 0.990 no . . C(35) H(34) 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 88.89(7) yes 3_666 . . Ru(1) Ru(1) O(2) 90.03(7) yes 3_666 . 3_666 Ru(1) Ru(1) O(3) 89.57(7) yes 3_666 . . Ru(1) Ru(1) O(4) 89.39(7) yes 3_666 . 3_666 Ru(1) Ru(1) N(1) 177.19(5) yes 3_666 . . O(1) Ru(1) O(2) 178.90(10) yes . . 3_666 O(1) Ru(1) O(3) 88.76(8) yes . . . O(1) Ru(1) O(4) 91.42(8) yes . . 3_666 O(1) Ru(1) N(1) 92.92(9) yes . . . O(2) Ru(1) O(3) 91.42(8) yes 3_666 . . O(2) Ru(1) O(4) 88.38(8) yes 3_666 . 3_666 O(2) Ru(1) N(1) 88.15(9) yes 3_666 . . O(3) Ru(1) O(4) 178.94(10) yes . . 3_666 O(3) Ru(1) N(1) 92.61(9) yes . . . O(4) Ru(1) N(1) 88.42(9) yes 3_666 . . Ru(1) O(1) C(1) 119.0(2) yes . . . Ru(1) O(2) C(1) 117.20(19) yes 3_666 . . Ru(1) O(3) C(8) 118.2(2) yes . . . Ru(1) O(4) C(8) 118.9(2) yes 3_666 . . C(32) O(5) C(35) 104.7(3) yes . . . Ru(1) N(1) C(15) 108.2(2) yes . . . Ru(1) N(1) C(21) 105.8(2) yes . . . Ru(1) N(1) C(22) 108.9(2) yes . . . C(15) N(1) C(21) 114.4(2) yes . . . C(15) N(1) C(22) 111.8(2) yes . . . C(21) N(1) C(22) 107.4(2) yes . . . C(24) N(2) C(30) 119.0(3) yes . . . C(24) N(2) C(31) 119.4(3) yes . . . C(30) N(2) C(31) 116.8(3) yes . . . O(1) C(1) O(2) 124.9(2) yes . . . O(1) C(1) C(2) 116.7(3) yes . . . O(2) C(1) C(2) 118.5(3) yes . . . C(1) C(2) C(3) 119.0(3) yes . . . C(1) C(2) C(7) 120.0(3) yes . . . C(3) C(2) C(7) 120.9(3) yes . . . C(2) C(3) C(4) 119.4(3) yes . . . F(1) C(4) C(3) 121.1(3) yes . . . F(1) C(4) C(5) 118.4(3) yes . . . C(3) C(4) C(5) 120.6(4) yes . . . F(2) C(5) C(4) 120.2(3) yes . . . F(2) C(5) C(6) 120.6(3) yes . . . C(4) C(5) C(6) 119.2(3) yes . . . F(3) C(6) C(5) 118.0(3) yes . . . F(3) C(6) C(7) 120.5(3) yes . . . C(5) C(6) C(7) 121.5(3) yes . . . C(2) C(7) C(6) 118.4(3) yes . . . O(3) C(8) O(4) 123.9(2) yes . . . O(3) C(8) C(9) 118.5(3) yes . . . O(4) C(8) C(9) 117.6(3) yes . . . C(8) C(9) C(10) 120.4(3) yes . . . C(8) C(9) C(14) 119.0(3) yes . . . C(10) C(9) C(14) 120.5(2) yes . . . C(9) C(10) C(11) 118.8(3) yes . . . F(4) C(11) C(10) 121.1(3) yes . . . F(4) C(11) C(12) 118.0(3) yes . . . C(10) C(11) C(12) 120.9(3) yes . . . F(5) C(12) C(11) 119.6(3) yes . . . F(5) C(12) C(13) 121.2(3) yes . . . C(11) C(12) C(13) 119.2(3) yes . . . F(6) C(13) C(12) 118.7(3) yes . . . F(6) C(13) C(14) 119.4(3) yes . . . C(12) C(13) C(14) 121.8(3) yes . . . C(9) C(14) C(13) 118.7(3) yes . . . N(1) C(15) C(16) 119.7(3) yes . . . N(1) C(15) C(20) 122.8(3) yes . . . C(16) C(15) C(20) 117.4(3) yes . . . C(15) C(16) C(17) 120.8(3) yes . . . C(16) C(17) C(18) 122.2(3) yes . . . C(17) C(18) C(19) 116.6(3) yes . . . C(17) C(18) C(23) 121.8(3) yes . . . C(19) C(18) C(23) 121.5(3) yes . . . C(18) C(19) C(20) 122.3(3) yes . . . C(15) C(20) C(19) 120.6(3) yes . . . C(18) C(23) C(27) 112.5(2) yes . . . N(2) C(24) C(25) 121.8(3) yes . . . N(2) C(24) C(29) 121.1(3) yes . . . C(25) C(24) C(29) 117.0(3) yes . . . C(24) C(25) C(26) 121.6(3) yes . . . C(25) C(26) C(27) 121.7(3) yes . . . C(23) C(27) C(26) 121.0(3) yes . . . C(23) C(27) C(28) 122.8(3) yes . . . C(26) C(27) C(28) 116.2(3) yes . . . C(27) C(28) C(29) 123.0(3) yes . . . C(24) C(29) C(28) 120.4(3) yes . . . O(5) C(32) C(33) 105.4(3) yes . . . C(32) C(33) C(34) 103.4(3) yes . . . C(33) C(34) C(35) 104.0(3) yes . . . O(5) C(35) C(34) 106.0(3) yes . . . C(2) C(3) H(1) 120.3 no . . . C(4) C(3) H(1) 120.3 no . . . C(2) C(7) H(2) 120.8 no . . . C(6) C(7) H(2) 120.8 no . . . C(9) C(10) H(3) 120.6 no . . . C(11) C(10) H(3) 120.6 no . . . C(9) C(14) H(4) 120.7 no . . . C(13) C(14) H(4) 120.7 no . . . C(15) C(16) H(5) 119.6 no . . . C(17) C(16) H(5) 119.6 no . . . C(16) C(17) H(6) 118.9 no . . . C(18) C(17) H(6) 118.9 no . . . C(18) C(19) H(7) 118.8 no . . . C(20) C(19) H(7) 118.8 no . . . C(15) C(20) H(8) 119.7 no . . . C(19) C(20) H(8) 119.7 no . . . N(1) C(21) H(9) 109.5 no . . . N(1) C(21) H(10) 109.5 no . . . N(1) C(21) H(11) 109.5 no . . . H(9) C(21) H(10) 109.5 no . . . H(9) C(21) H(11) 109.5 no . . . H(10) C(21) H(11) 109.5 no . . . N(1) C(22) H(12) 109.5 no . . . N(1) C(22) H(13) 109.5 no . . . N(1) C(22) H(14) 109.5 no . . . H(12) C(22) H(13) 109.5 no . . . H(12) C(22) H(14) 109.5 no . . . H(13) C(22) H(14) 109.5 no . . . C(18) C(23) H(15) 109.1 no . . . C(18) C(23) H(16) 109.1 no . . . C(27) C(23) H(15) 109.1 no . . . C(27) C(23) H(16) 109.1 no . . . H(15) C(23) H(16) 107.8 no . . . C(24) C(25) H(17) 119.2 no . . . C(26) C(25) H(17) 119.2 no . . . C(25) C(26) H(18) 119.1 no . . . C(27) C(26) H(18) 119.1 no . . . C(27) C(28) H(19) 118.5 no . . . C(29) C(28) H(19) 118.5 no . . . C(24) C(29) H(20) 119.8 no . . . C(28) C(29) H(20) 119.8 no . . . N(2) C(30) H(21) 109.5 no . . . N(2) C(30) H(22) 109.5 no . . . N(2) C(30) H(23) 109.5 no . . . H(21) C(30) H(22) 109.5 no . . . H(21) C(30) H(23) 109.5 no . . . H(22) C(30) H(23) 109.5 no . . . N(2) C(31) H(24) 109.5 no . . . N(2) C(31) H(25) 109.5 no . . . N(2) C(31) H(26) 109.5 no . . . H(24) C(31) H(25) 109.5 no . . . H(24) C(31) H(26) 109.5 no . . . H(25) C(31) H(26) 109.5 no . . . O(5) C(32) H(27) 110.7 no . . . O(5) C(32) H(28) 110.7 no . . . C(33) C(32) H(27) 110.7 no . . . C(33) C(32) H(28) 110.7 no . . . H(27) C(32) H(28) 108.8 no . . . C(32) C(33) H(29) 111.1 no . . . C(32) C(33) H(30) 111.1 no . . . C(34) C(33) H(29) 111.1 no . . . C(34) C(33) H(30) 111.1 no . . . H(29) C(33) H(30) 109.1 no . . . C(33) C(34) H(31) 111.0 no . . . C(33) C(34) H(32) 111.0 no . . . C(35) C(34) H(31) 111.0 no . . . C(35) C(34) H(32) 111.0 no . . . H(31) C(34) H(32) 109.0 no . . . O(5) C(35) H(33) 110.5 no . . . O(5) C(35) H(34) 110.5 no . . . C(34) C(35) H(33) 110.5 no . . . C(34) C(35) H(34) 110.5 no . . . H(33) C(35) H(34) 108.7 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Ru(1) N(1) 2.442(3) ? . . Ru(1) C(15) 3.200(4) ? . . Ru(1) C(21) 3.180(4) ? . . Ru(1) C(22) 3.245(3) ? . . F(1) F(3) 3.529(3) ? . 4_455 F(1) F(4) 2.692(3) ? . 2_647 F(1) C(23) 3.333(4) ? . . F(2) F(4) 2.834(3) ? . 2_647 F(2) F(5) 2.890(2) ? . 3_767 F(2) C(23) 3.393(4) ? . 4_555 F(2) C(26) 3.597(4) ? . 4_555 F(3) F(1) 3.529(3) ? . 4_555 F(3) O(5) 3.353(4) ? . 4_555 F(3) C(32) 3.523(5) ? . 4_555 F(4) F(1) 2.692(3) ? . 2_657 F(4) F(2) 2.834(3) ? . 2_657 F(4) F(5) 3.530(3) ? . 4_465 F(4) F(6) 2.938(2) ? . 4_465 F(5) F(2) 2.890(2) ? . 3_767 F(5) F(4) 3.530(3) ? . 4_565 F(5) C(10) 3.550(4) ? . 4_565 F(5) C(21) 3.493(3) ? . 4_565 F(6) F(4) 2.938(2) ? . 4_565 F(6) N(2) 3.590(4) ? . 3_667 F(6) C(10) 3.364(4) ? . 4_565 F(6) C(11) 3.425(4) ? . 4_565 F(6) C(30) 3.377(4) ? . 3_667 F(6) C(34) 3.399(4) ? . 2_656 O(1) N(1) 3.271(3) ? . . O(1) C(15) 3.077(4) ? . . O(1) C(16) 3.065(4) ? . . O(2) N(1) 3.148(4) ? . 3_666 O(2) C(21) 3.353(5) ? . 3_666 O(2) C(22) 3.307(4) ? . 3_666 O(2) C(34) 3.587(4) ? . . O(3) N(1) 3.272(3) ? . . O(3) C(21) 3.133(4) ? . . O(3) C(34) 3.569(4) ? . 3_666 O(4) N(1) 3.150(3) ? . 3_666 O(4) C(16) 3.447(4) ? . 3_666 O(4) C(22) 3.115(4) ? . 3_666 O(5) F(3) 3.353(4) ? . 4_455 O(5) C(7) 3.208(5) ? . 4_455 N(1) Ru(1) 2.442(3) ? . . N(1) O(1) 3.271(3) ? . . N(1) O(2) 3.148(4) ? . 3_666 N(1) O(3) 3.272(3) ? . . N(1) O(4) 3.150(3) ? . 3_666 N(2) F(6) 3.590(4) ? . 3_667 N(2) C(13) 3.303(4) ? . 3_667 N(2) C(14) 3.216(4) ? . 3_667 C(7) O(5) 3.208(5) ? . 4_555 C(8) C(29) 3.555(4) ? . 3_667 C(9) C(24) 3.525(4) ? . 3_667 C(9) C(29) 3.359(5) ? . 3_667 C(10) F(5) 3.550(4) ? . 4_465 C(10) F(6) 3.364(4) ? . 4_465 C(10) C(29) 3.553(5) ? . 3_667 C(11) F(6) 3.425(4) ? . 4_465 C(11) C(21) 3.593(5) ? . 4_565 C(12) C(21) 3.506(5) ? . 4_565 C(13) N(2) 3.303(4) ? . 3_667 C(13) C(30) 3.557(5) ? . 3_667 C(14) N(2) 3.216(4) ? . 3_667 C(14) C(24) 3.530(5) ? . 3_667 C(14) C(31) 3.549(5) ? . 3_667 C(15) Ru(1) 3.200(4) ? . . C(15) O(1) 3.077(4) ? . . C(16) O(1) 3.065(4) ? . . C(16) O(4) 3.447(4) ? . 3_666 C(19) C(30) 3.484(5) ? . 3_567 C(21) Ru(1) 3.180(4) ? . . C(21) F(5) 3.493(3) ? . 4_465 C(21) O(2) 3.353(5) ? . 3_666 C(21) O(3) 3.133(4) ? . . C(21) C(11) 3.593(5) ? . 4_465 C(21) C(12) 3.506(5) ? . 4_465 C(22) Ru(1) 3.245(3) ? . . C(22) O(2) 3.307(4) ? . 3_666 C(22) O(4) 3.115(4) ? . 3_666 C(23) F(1) 3.333(4) ? . . C(23) F(2) 3.393(4) ? . 4_455 C(24) C(9) 3.525(4) ? . 3_667 C(24) C(14) 3.530(5) ? . 3_667 C(26) F(2) 3.597(4) ? . 4_455 C(29) C(8) 3.555(4) ? . 3_667 C(29) C(9) 3.359(5) ? . 3_667 C(29) C(10) 3.553(5) ? . 3_667 C(30) F(6) 3.377(4) ? . 3_667 C(30) C(13) 3.557(5) ? . 3_667 C(30) C(19) 3.484(5) ? . 3_567 C(31) C(14) 3.549(5) ? . 3_667 C(32) F(3) 3.523(5) ? . 4_455 C(34) F(6) 3.399(4) ? . 2_646 C(34) O(2) 3.587(4) ? . . C(34) O(3) 3.569(4) ? . 3_666 Ru(1) H(5) 3.457 ? . . Ru(1) H(9) 3.199 ? . . Ru(1) H(10) 3.220 ? . . Ru(1) H(12) 3.042 ? . . F(1) H(7) 2.959 ? . 3_667 F(1) H(8) 3.157 ? . 3_667 F(1) H(15) 3.179 ? . . F(1) H(16) 2.722 ? . . F(1) H(21) 3.550 ? . 1_655 F(1) H(22) 3.304 ? . 1_655 F(2) H(15) 2.536 ? . 4_555 F(2) H(17) 3.092 ? . 1_655 F(2) H(18) 3.209 ? . 4_555 F(2) H(22) 2.745 ? . 1_655 F(3) H(6) 3.111 ? . 4_555 F(3) H(15) 2.905 ? . 4_555 F(3) H(17) 3.071 ? . 1_655 F(3) H(18) 3.179 ? . 1_655 F(3) H(28) 2.968 ? . 4_555 F(4) H(8) 3.092 ? . 4_565 F(4) H(10) 3.508 ? . 4_565 F(4) H(11) 2.903 ? . 4_565 F(4) H(21) 3.484 ? . 2_557 F(5) H(3) 2.692 ? . 4_565 F(5) H(8) 3.160 ? . 4_565 F(5) H(10) 2.740 ? . 4_565 F(5) H(11) 3.449 ? . 4_565 F(5) H(15) 3.464 ? . 2_657 F(5) H(16) 3.342 ? . 2_657 F(6) H(3) 2.918 ? . 4_565 F(6) H(11) 2.896 ? . 1_655 F(6) H(21) 2.821 ? . 3_667 F(6) H(22) 3.331 ? . 3_667 F(6) H(29) 3.272 ? . 2_656 F(6) H(32) 2.467 ? . 2_656 O(1) H(5) 3.155 ? . . O(1) H(19) 3.211 ? . 3_667 O(1) H(20) 3.213 ? . 3_667 O(1) H(33) 3.348 ? . . O(2) H(9) 2.769 ? . 3_666 O(2) H(12) 3.134 ? . 3_666 O(2) H(13) 3.101 ? . 3_666 O(2) H(20) 3.314 ? . 3_667 O(2) H(31) 2.608 ? . . O(3) H(9) 3.142 ? . . O(3) H(10) 2.606 ? . . O(3) H(19) 3.564 ? . 3_667 O(3) H(20) 3.478 ? . 3_667 O(3) H(31) 3.022 ? . 3_666 O(3) H(32) 3.389 ? . 3_666 O(4) H(5) 2.773 ? . 3_666 O(4) H(12) 2.348 ? . 3_666 O(4) H(20) 3.561 ? . 3_667 O(4) H(24) 3.239 ? . 3_667 O(4) H(33) 3.597 ? . 3_666 O(5) H(2) 2.337 ? . 4_455 O(5) H(9) 3.071 ? . 2_546 O(5) H(13) 2.691 ? . 2_546 O(5) H(30) 3.385 ? . 4_455 N(2) H(4) 3.334 ? . 3_667 C(1) H(20) 2.854 ? . 3_667 C(1) H(31) 2.860 ? . . C(1) H(33) 3.225 ? . . C(2) H(20) 2.835 ? . 3_667 C(2) H(26) 3.445 ? . 3_667 C(2) H(28) 3.523 ? . . C(2) H(31) 3.153 ? . . C(2) H(33) 3.290 ? . . C(3) H(19) 3.150 ? . 3_667 C(3) H(20) 3.254 ? . 3_667 C(3) H(33) 3.509 ? . . C(4) H(22) 3.168 ? . 1_655 C(4) H(28) 3.592 ? . . C(5) H(15) 3.208 ? . 4_555 C(5) H(17) 3.095 ? . 1_655 C(5) H(18) 3.529 ? . 4_555 C(5) H(22) 2.874 ? . 1_655 C(5) H(28) 3.536 ? . . C(6) H(6) 3.540 ? . 4_555 C(6) H(15) 3.388 ? . 4_555 C(6) H(17) 3.085 ? . 1_655 C(6) H(22) 3.584 ? . 1_655 C(6) H(26) 3.449 ? . 3_667 C(6) H(28) 3.454 ? . . C(6) H(30) 3.405 ? . . C(7) H(20) 3.287 ? . 3_667 C(7) H(26) 2.979 ? . 3_667 C(7) H(28) 3.465 ? . . C(7) H(30) 3.038 ? . . C(7) H(31) 3.268 ? . . C(8) H(12) 3.487 ? . 3_666 C(8) H(20) 3.214 ? . 3_667 C(8) H(31) 3.365 ? . 3_666 C(8) H(32) 3.590 ? . 3_666 C(8) H(33) 3.547 ? . 3_666 C(8) H(34) 3.238 ? . 3_666 C(9) H(20) 3.359 ? . 3_667 C(9) H(24) 3.490 ? . 3_667 C(9) H(32) 3.475 ? . 3_666 C(9) H(34) 2.865 ? . 3_666 C(10) H(32) 3.083 ? . 3_666 C(10) H(34) 3.187 ? . 3_666 C(11) H(10) 3.442 ? . 4_565 C(11) H(11) 2.986 ? . 4_565 C(12) H(3) 3.489 ? . 4_565 C(12) H(10) 3.048 ? . 4_565 C(12) H(11) 3.265 ? . 4_565 C(13) H(3) 3.592 ? . 4_565 C(13) H(21) 3.333 ? . 3_667 C(13) H(22) 3.429 ? . 3_667 C(13) H(29) 3.434 ? . 2_656 C(13) H(32) 3.027 ? . 2_656 C(14) H(12) 3.554 ? . 3_666 C(14) H(24) 2.932 ? . 3_667 C(14) H(29) 3.083 ? . 2_656 C(14) H(32) 3.587 ? . 2_656 C(14) H(34) 3.185 ? . 3_666 C(15) H(21) 3.385 ? . 3_567 C(16) H(1) 3.247 ? . . C(16) H(25) 3.463 ? . 3_567 C(16) H(27) 3.375 ? . 4_455 C(16) H(29) 3.445 ? . 4_455 C(17) H(1) 2.867 ? . . C(17) H(25) 3.303 ? . 3_567 C(17) H(27) 3.152 ? . 4_455 C(17) H(30) 3.439 ? . 4_455 C(18) H(1) 2.900 ? . . C(18) H(7) 3.385 ? . 3_667 C(18) H(23) 3.340 ? . 3_567 C(18) H(25) 3.503 ? . 3_567 C(19) H(1) 3.273 ? . . C(19) H(7) 3.036 ? . 3_667 C(19) H(16) 3.018 ? . 3_667 C(19) H(19) 3.317 ? . 3_667 C(19) H(21) 3.018 ? . 3_567 C(19) H(23) 3.043 ? . 3_567 C(20) H(16) 3.157 ? . 3_667 C(20) H(19) 3.214 ? . 3_667 C(20) H(21) 2.869 ? . 3_567 C(20) H(23) 3.577 ? . 3_567 C(21) H(34) 3.536 ? . 2_556 C(22) H(24) 3.291 ? . 1_554 C(23) H(1) 3.556 ? . . C(23) H(7) 3.270 ? . 3_667 C(24) H(23) 3.291 ? . 3_567 C(25) H(23) 3.277 ? . 3_567 C(25) H(26) 3.382 ? . 3_567 C(26) H(23) 3.116 ? . 3_567 C(26) H(25) 3.332 ? . 3_567 C(26) H(26) 3.520 ? . 3_567 C(27) H(23) 2.950 ? . 3_567 C(28) H(1) 3.519 ? . 3_667 C(28) H(3) 3.523 ? . 3_667 C(28) H(23) 2.931 ? . 3_567 C(29) H(23) 3.094 ? . 3_567 C(30) H(7) 3.528 ? . 3_567 C(31) H(4) 3.294 ? . 3_667 C(31) H(12) 3.496 ? . 1_556 C(31) H(27) 3.108 ? . 2_557 C(32) H(2) 3.181 ? . 4_455 C(32) H(6) 3.091 ? . 4_555 C(32) H(13) 3.178 ? . 2_546 C(32) H(25) 3.493 ? . 2_547 C(33) H(4) 3.509 ? . 2_646 C(33) H(5) 3.266 ? . 4_555 C(33) H(6) 3.149 ? . 4_555 C(33) H(13) 3.560 ? . 2_546 C(34) H(3) 3.573 ? . 3_666 C(34) H(9) 3.509 ? . 3_666 C(35) H(2) 3.448 ? . 4_455 C(35) H(9) 3.429 ? . 2_546 C(35) H(30) 3.315 ? . 4_455 H(1) C(16) 3.247 ? . . H(1) C(17) 2.867 ? . . H(1) C(18) 2.900 ? . . H(1) C(19) 3.273 ? . . H(1) C(23) 3.556 ? . . H(1) C(28) 3.519 ? . 3_667 H(1) H(6) 3.169 ? . . H(1) H(7) 3.411 ? . 3_667 H(1) H(15) 3.588 ? . . H(1) H(16) 3.424 ? . . H(1) H(19) 2.788 ? . 3_667 H(1) H(20) 3.488 ? . 3_667 H(1) H(33) 3.511 ? . . H(2) O(5) 2.337 ? . 4_555 H(2) C(32) 3.181 ? . 4_555 H(2) C(35) 3.448 ? . 4_555 H(2) H(9) 3.464 ? . 3_666 H(2) H(13) 3.372 ? . 3_666 H(2) H(20) 3.546 ? . 3_667 H(2) H(26) 2.883 ? . 3_667 H(2) H(27) 3.181 ? . 4_555 H(2) H(28) 3.393 ? . 4_555 H(2) H(30) 2.881 ? . . H(2) H(31) 3.061 ? . . H(3) F(5) 2.692 ? . 4_465 H(3) F(6) 2.918 ? . 4_465 H(3) C(12) 3.489 ? . 4_465 H(3) C(13) 3.592 ? . 4_465 H(3) C(28) 3.523 ? . 3_667 H(3) C(34) 3.573 ? . 3_666 H(3) H(10) 3.047 ? . . H(3) H(32) 2.793 ? . 3_666 H(3) H(34) 3.539 ? . 3_666 H(4) N(2) 3.334 ? . 3_667 H(4) C(31) 3.294 ? . 3_667 H(4) C(33) 3.509 ? . 2_656 H(4) H(5) 3.210 ? . 3_666 H(4) H(12) 2.711 ? . 3_666 H(4) H(14) 3.478 ? . 1_655 H(4) H(24) 2.515 ? . 3_667 H(4) H(29) 2.593 ? . 2_656 H(4) H(32) 3.587 ? . 2_656 H(4) H(34) 3.517 ? . 3_666 H(5) Ru(1) 3.457 ? . . H(5) O(1) 3.155 ? . . H(5) O(4) 2.773 ? . 3_666 H(5) C(33) 3.266 ? . 4_455 H(5) H(4) 3.210 ? . 3_666 H(5) H(27) 3.191 ? . 4_455 H(5) H(29) 2.704 ? . 4_455 H(5) H(30) 3.147 ? . 4_455 H(5) H(33) 3.403 ? . . H(6) F(3) 3.111 ? . 4_455 H(6) C(6) 3.540 ? . 4_455 H(6) C(32) 3.091 ? . 4_455 H(6) C(33) 3.149 ? . 4_455 H(6) H(1) 3.169 ? . . H(6) H(25) 3.576 ? . 3_567 H(6) H(27) 2.772 ? . 4_455 H(6) H(28) 2.957 ? . 4_455 H(6) H(29) 3.299 ? . 4_455 H(6) H(30) 2.669 ? . 4_455 H(6) H(33) 3.488 ? . . H(7) F(1) 2.959 ? . 3_667 H(7) C(18) 3.385 ? . 3_667 H(7) C(19) 3.036 ? . 3_667 H(7) C(23) 3.270 ? . 3_667 H(7) C(30) 3.528 ? . 3_567 H(7) H(1) 3.411 ? . 3_667 H(7) H(7) 2.537 ? . 3_667 H(7) H(16) 2.452 ? . 3_667 H(7) H(19) 3.369 ? . 3_667 H(7) H(21) 3.221 ? . 3_567 H(7) H(23) 3.003 ? . 3_567 H(8) F(1) 3.157 ? . 3_667 H(8) F(4) 3.092 ? . 4_465 H(8) F(5) 3.160 ? . 4_465 H(8) H(16) 2.736 ? . 3_667 H(8) H(19) 3.197 ? . 3_667 H(8) H(21) 2.994 ? . 3_567 H(9) Ru(1) 3.199 ? . . H(9) O(2) 2.769 ? . 3_666 H(9) O(3) 3.142 ? . . H(9) O(5) 3.071 ? . 2_556 H(9) C(34) 3.509 ? . 3_666 H(9) C(35) 3.429 ? . 2_556 H(9) H(2) 3.464 ? . 3_666 H(9) H(31) 2.814 ? . 3_666 H(9) H(32) 3.409 ? . 3_666 H(9) H(34) 2.882 ? . 2_556 H(10) Ru(1) 3.220 ? . . H(10) F(4) 3.508 ? . 4_465 H(10) F(5) 2.740 ? . 4_465 H(10) O(3) 2.606 ? . . H(10) C(11) 3.442 ? . 4_465 H(10) C(12) 3.048 ? . 4_465 H(10) H(3) 3.047 ? . . H(10) H(31) 3.557 ? . 3_666 H(11) F(4) 2.903 ? . 4_465 H(11) F(5) 3.449 ? . 4_465 H(11) F(6) 2.896 ? . 1_455 H(11) C(11) 2.986 ? . 4_465 H(11) C(12) 3.265 ? . 4_465 H(11) H(21) 3.520 ? . 3_567 H(11) H(32) 3.472 ? . 2_556 H(11) H(34) 3.304 ? . 2_556 H(12) Ru(1) 3.042 ? . . H(12) O(2) 3.134 ? . 3_666 H(12) O(4) 2.348 ? . 3_666 H(12) C(8) 3.487 ? . 3_666 H(12) C(14) 3.554 ? . 3_666 H(12) C(31) 3.496 ? . 1_554 H(12) H(4) 2.711 ? . 3_666 H(12) H(14) 3.451 ? . 3_566 H(12) H(24) 2.570 ? . 1_554 H(13) O(2) 3.101 ? . 3_666 H(13) O(5) 2.691 ? . 2_556 H(13) C(32) 3.178 ? . 2_556 H(13) C(33) 3.560 ? . 2_556 H(13) H(2) 3.372 ? . 3_666 H(13) H(24) 3.174 ? . 1_554 H(13) H(27) 2.889 ? . 2_556 H(13) H(29) 3.150 ? . 2_556 H(14) H(4) 3.478 ? . 1_455 H(14) H(12) 3.451 ? . 3_566 H(14) H(14) 3.218 ? . 3_566 H(14) H(24) 3.554 ? . 3_567 H(14) H(25) 3.574 ? . 3_567 H(14) H(29) 3.538 ? . 2_556 H(15) F(1) 3.179 ? . . H(15) F(2) 2.536 ? . 4_455 H(15) F(3) 2.905 ? . 4_455 H(15) F(5) 3.464 ? . 2_647 H(15) C(5) 3.208 ? . 4_455 H(15) C(6) 3.388 ? . 4_455 H(15) H(1) 3.588 ? . . H(16) F(1) 2.722 ? . . H(16) F(5) 3.342 ? . 2_647 H(16) C(19) 3.018 ? . 3_667 H(16) C(20) 3.157 ? . 3_667 H(16) H(1) 3.424 ? . . H(16) H(7) 2.452 ? . 3_667 H(16) H(8) 2.736 ? . 3_667 H(17) F(2) 3.092 ? . 1_455 H(17) F(3) 3.071 ? . 1_455 H(17) C(5) 3.095 ? . 1_455 H(17) C(6) 3.085 ? . 1_455 H(17) H(26) 3.145 ? . 3_567 H(18) F(2) 3.209 ? . 4_455 H(18) F(3) 3.179 ? . 1_455 H(18) C(5) 3.529 ? . 4_455 H(18) H(25) 3.187 ? . 3_567 H(18) H(26) 3.389 ? . 3_567 H(18) H(27) 3.345 ? . 4_455 H(18) H(28) 3.019 ? . 4_455 H(19) O(1) 3.211 ? . 3_667 H(19) O(3) 3.564 ? . 3_667 H(19) C(3) 3.150 ? . 3_667 H(19) C(19) 3.317 ? . 3_667 H(19) C(20) 3.214 ? . 3_667 H(19) H(1) 2.788 ? . 3_667 H(19) H(7) 3.369 ? . 3_667 H(19) H(8) 3.197 ? . 3_667 H(19) H(23) 3.385 ? . 3_567 H(20) O(1) 3.213 ? . 3_667 H(20) O(2) 3.314 ? . 3_667 H(20) O(3) 3.478 ? . 3_667 H(20) O(4) 3.561 ? . 3_667 H(20) C(1) 2.854 ? . 3_667 H(20) C(2) 2.835 ? . 3_667 H(20) C(3) 3.254 ? . 3_667 H(20) C(7) 3.287 ? . 3_667 H(20) C(8) 3.214 ? . 3_667 H(20) C(9) 3.359 ? . 3_667 H(20) H(1) 3.488 ? . 3_667 H(20) H(2) 3.546 ? . 3_667 H(21) F(1) 3.550 ? . 1_455 H(21) F(4) 3.484 ? . 2_547 H(21) F(6) 2.821 ? . 3_667 H(21) C(13) 3.333 ? . 3_667 H(21) C(15) 3.385 ? . 3_567 H(21) C(19) 3.018 ? . 3_567 H(21) C(20) 2.869 ? . 3_567 H(21) H(7) 3.221 ? . 3_567 H(21) H(8) 2.994 ? . 3_567 H(21) H(11) 3.520 ? . 3_567 H(22) F(1) 3.304 ? . 1_455 H(22) F(2) 2.745 ? . 1_455 H(22) F(6) 3.331 ? . 3_667 H(22) C(4) 3.168 ? . 1_455 H(22) C(5) 2.874 ? . 1_455 H(22) C(6) 3.584 ? . 1_455 H(22) C(13) 3.429 ? . 3_667 H(23) C(18) 3.340 ? . 3_567 H(23) C(19) 3.043 ? . 3_567 H(23) C(20) 3.577 ? . 3_567 H(23) C(24) 3.291 ? . 3_567 H(23) C(25) 3.277 ? . 3_567 H(23) C(26) 3.116 ? . 3_567 H(23) C(27) 2.950 ? . 3_567 H(23) C(28) 2.931 ? . 3_567 H(23) C(29) 3.094 ? . 3_567 H(23) H(7) 3.003 ? . 3_567 H(23) H(19) 3.385 ? . 3_567 H(24) O(4) 3.239 ? . 3_667 H(24) C(9) 3.490 ? . 3_667 H(24) C(14) 2.932 ? . 3_667 H(24) C(22) 3.291 ? . 1_556 H(24) H(4) 2.515 ? . 3_667 H(24) H(12) 2.570 ? . 1_556 H(24) H(13) 3.174 ? . 1_556 H(24) H(14) 3.554 ? . 3_567 H(24) H(27) 3.204 ? . 2_557 H(25) C(16) 3.463 ? . 3_567 H(25) C(17) 3.303 ? . 3_567 H(25) C(18) 3.503 ? . 3_567 H(25) C(26) 3.332 ? . 3_567 H(25) C(32) 3.493 ? . 2_557 H(25) H(6) 3.576 ? . 3_567 H(25) H(14) 3.574 ? . 3_567 H(25) H(18) 3.187 ? . 3_567 H(25) H(27) 2.548 ? . 2_557 H(26) C(2) 3.445 ? . 3_667 H(26) C(6) 3.449 ? . 3_667 H(26) C(7) 2.979 ? . 3_667 H(26) C(25) 3.382 ? . 3_567 H(26) C(26) 3.520 ? . 3_567 H(26) H(2) 2.883 ? . 3_667 H(26) H(17) 3.145 ? . 3_567 H(26) H(18) 3.389 ? . 3_567 H(26) H(27) 3.087 ? . 2_557 H(27) C(16) 3.375 ? . 4_555 H(27) C(17) 3.152 ? . 4_555 H(27) C(31) 3.108 ? . 2_547 H(27) H(2) 3.181 ? . 4_455 H(27) H(5) 3.191 ? . 4_555 H(27) H(6) 2.772 ? . 4_555 H(27) H(13) 2.889 ? . 2_546 H(27) H(18) 3.345 ? . 4_555 H(27) H(24) 3.204 ? . 2_547 H(27) H(25) 2.548 ? . 2_547 H(27) H(26) 3.087 ? . 2_547 H(28) F(3) 2.968 ? . 4_455 H(28) C(2) 3.523 ? . . H(28) C(4) 3.592 ? . . H(28) C(5) 3.536 ? . . H(28) C(6) 3.454 ? . . H(28) C(7) 3.465 ? . . H(28) H(2) 3.393 ? . 4_455 H(28) H(6) 2.957 ? . 4_555 H(28) H(18) 3.019 ? . 4_555 H(29) F(6) 3.272 ? . 2_646 H(29) C(13) 3.434 ? . 2_646 H(29) C(14) 3.083 ? . 2_646 H(29) C(16) 3.445 ? . 4_555 H(29) H(4) 2.593 ? . 2_646 H(29) H(5) 2.704 ? . 4_555 H(29) H(6) 3.299 ? . 4_555 H(29) H(13) 3.150 ? . 2_546 H(29) H(14) 3.538 ? . 2_546 H(29) H(34) 3.481 ? . 4_555 H(30) O(5) 3.385 ? . 4_555 H(30) C(6) 3.405 ? . . H(30) C(7) 3.038 ? . . H(30) C(17) 3.439 ? . 4_555 H(30) C(35) 3.315 ? . 4_555 H(30) H(2) 2.881 ? . . H(30) H(5) 3.147 ? . 4_555 H(30) H(6) 2.669 ? . 4_555 H(30) H(33) 3.105 ? . 4_555 H(30) H(34) 3.006 ? . 4_555 H(31) O(2) 2.608 ? . . H(31) O(3) 3.022 ? . 3_666 H(31) C(1) 2.860 ? . . H(31) C(2) 3.153 ? . . H(31) C(7) 3.268 ? . . H(31) C(8) 3.365 ? . 3_666 H(31) H(2) 3.061 ? . . H(31) H(9) 2.814 ? . 3_666 H(31) H(10) 3.557 ? . 3_666 H(32) F(6) 2.467 ? . 2_646 H(32) O(3) 3.389 ? . 3_666 H(32) C(8) 3.590 ? . 3_666 H(32) C(9) 3.475 ? . 3_666 H(32) C(10) 3.083 ? . 3_666 H(32) C(13) 3.027 ? . 2_646 H(32) C(14) 3.587 ? . 2_646 H(32) H(3) 2.793 ? . 3_666 H(32) H(4) 3.587 ? . 2_646 H(32) H(9) 3.409 ? . 3_666 H(32) H(11) 3.472 ? . 2_546 H(33) O(1) 3.348 ? . . H(33) O(4) 3.597 ? . 3_666 H(33) C(1) 3.225 ? . . H(33) C(2) 3.290 ? . . H(33) C(3) 3.509 ? . . H(33) C(8) 3.547 ? . 3_666 H(33) H(1) 3.511 ? . . H(33) H(5) 3.403 ? . . H(33) H(6) 3.488 ? . . H(33) H(30) 3.105 ? . 4_455 H(34) C(8) 3.238 ? . 3_666 H(34) C(9) 2.865 ? . 3_666 H(34) C(10) 3.187 ? . 3_666 H(34) C(14) 3.185 ? . 3_666 H(34) C(21) 3.536 ? . 2_546 H(34) H(3) 3.539 ? . 3_666 H(34) H(4) 3.517 ? . 3_666 H(34) H(9) 2.882 ? . 2_546 H(34) H(11) 3.304 ? . 2_546 H(34) H(29) 3.481 ? . 4_455 H(34) H(30) 3.006 ? . 4_455 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CIF_345-F3_CCDC766144.cif' data_Ru2-345F3 _database_code_depnum_ccdc_archive 'CCDC 766144' #TrackingRef 'CIF_345-F3_CCDC766144.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H24 F12 O10 Ru2' _chemical_formula_moiety 'C36 H24 F12 O10 Ru2' _chemical_formula_weight 1046.70 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 8.882(3) _cell_length_b 17.855(4) _cell_length_c 12.627(3) _cell_angle_alpha 90.0000 _cell_angle_beta 109.561(3) _cell_angle_gamma 90.0000 _cell_volume 1886.9(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5513 _cell_measurement_theta_min 3.34 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.461 _exptl_crystal_size_mid 0.052 _exptl_crystal_size_min 0.051 _exptl_crystal_density_diffrn 1.842 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032.00 _exptl_absorpt_coefficient_mu 0.917 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.805 _exptl_absorpt_correction_T_max 0.954 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 15034 _diffrn_reflns_av_R_equivalents 0.0227 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4297 _reflns_number_gt 3395 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0389 _refine_ls_wR_factor_ref 0.1036 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4297 _refine_ls_number_parameters 275 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.620 _refine_diff_density_min -0.792 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.37840(3) 0.514860(10) 0.43686(2) 0.02628(8) Uani 1.0 4 d . . . F(1) F 0.1320(3) 0.76777(14) 0.7762(3) 0.0610(8) Uani 1.0 4 d . . . F(2) F 0.3130(4) 0.74693(16) 0.9930(2) 0.0708(9) Uani 1.0 4 d . . . F(3) F 0.5380(4) 0.63883(18) 1.04912(18) 0.0753(9) Uani 1.0 4 d . . . F(4) F 0.6360(3) 0.79173(13) 0.14405(19) 0.0573(8) Uani 1.0 4 d . . . F(5) F 0.9026(3) 0.85814(13) 0.2816(3) 0.0649(8) Uani 1.0 4 d . . . F(6) F 1.0300(3) 0.81386(14) 0.4973(3) 0.0682(8) Uani 1.0 4 d . . . O(1) O 0.3247(3) 0.57443(12) 0.56021(17) 0.0310(6) Uani 1.0 4 d . . . O(2) O 0.5641(3) 0.54338(13) 0.68546(17) 0.0329(6) Uani 1.0 4 d . . . O(3) O 0.4757(3) 0.60898(13) 0.38994(18) 0.0332(6) Uani 1.0 4 d . . . O(4) O 0.7163(3) 0.58017(12) 0.51555(17) 0.0317(6) Uani 1.0 4 d . . . O(5) O 0.1287(3) 0.54135(16) 0.31027(19) 0.0446(7) Uani 1.0 4 d . . . C(1) C 0.4294(4) 0.57587(18) 0.6577(3) 0.0313(8) Uani 1.0 4 d . . . C(2) C 0.3937(4) 0.62004(19) 0.7464(3) 0.0325(8) Uani 1.0 4 d . . . C(3) C 0.2729(4) 0.67302(19) 0.7173(3) 0.0366(9) Uani 1.0 4 d . . . C(4) C 0.2482(5) 0.7154(2) 0.8017(4) 0.0429(10) Uani 1.0 4 d . . . C(5) C 0.3382(5) 0.7045(3) 0.9124(3) 0.0483(12) Uani 1.0 4 d . . . C(6) C 0.4540(5) 0.6507(3) 0.9398(3) 0.0491(11) Uani 1.0 4 d . . . C(7) C 0.4858(5) 0.6081(3) 0.8583(3) 0.0407(10) Uani 1.0 4 d . . . C(8) C 0.6243(4) 0.62015(18) 0.4385(3) 0.0309(8) Uani 1.0 4 d . . . C(9) C 0.6956(4) 0.68561(18) 0.3988(3) 0.0321(8) Uani 1.0 4 d . . . C(10) C 0.6257(4) 0.71049(18) 0.2891(3) 0.0341(9) Uani 1.0 4 d . . . C(11) C 0.6986(5) 0.7680(2) 0.2512(3) 0.0403(10) Uani 1.0 4 d . . . C(12) C 0.8335(5) 0.8023(2) 0.3205(4) 0.0456(11) Uani 1.0 4 d . . . C(13) C 0.8985(5) 0.7782(3) 0.4296(4) 0.0463(11) Uani 1.0 4 d . . . C(14) C 0.8342(4) 0.7192(2) 0.4702(3) 0.0402(10) Uani 1.0 4 d . . . C(15) C -0.0167(5) 0.5354(4) 0.3373(4) 0.0724(16) Uani 1.0 4 d . . . C(16) C -0.1512(13) 0.5254(8) 0.2236(9) 0.056(3) Uiso 0.470(19) 4 d . . . C(17) C -0.1468(11) 0.5602(7) 0.2327(8) 0.058(3) Uiso 0.530(19) 4 d . . . C(18) C -0.0881(11) 0.5286(7) 0.1371(8) 0.056(3) Uiso 0.530(19) 4 d . . . C(19) C -0.0835(12) 0.5729(8) 0.1456(9) 0.059(4) Uiso 0.470(19) 4 d . . . C(20) C 0.0950(5) 0.5476(3) 0.1903(3) 0.0550(12) Uani 1.0 4 d . . . H(1) H 0.2086 0.6801 0.6409 0.0449 Uiso 1.0 4 calc R . . H(2) H 0.5677 0.5713 0.8782 0.0487 Uiso 1.0 4 calc R . . H(3) H 0.5299 0.6883 0.2411 0.0425 Uiso 1.0 4 calc R . . H(4) H 0.8831 0.7017 0.5450 0.0476 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.02379(15) 0.03539(17) 0.01829(14) 0.00291(9) 0.00522(10) 0.00106(9) F(1) 0.0586(15) 0.0552(15) 0.0785(18) 0.0146(12) 0.0351(14) -0.0087(13) F(2) 0.0736(17) 0.089(2) 0.0618(16) -0.0047(15) 0.0384(14) -0.0385(15) F(3) 0.0827(19) 0.111(3) 0.0263(12) 0.0197(17) 0.0108(12) -0.0160(13) F(4) 0.0711(17) 0.0569(14) 0.0473(13) -0.0019(12) 0.0244(12) 0.0188(11) F(5) 0.0611(16) 0.0463(14) 0.097(2) -0.0100(12) 0.0385(15) 0.0135(13) F(6) 0.0490(14) 0.0631(15) 0.084(2) -0.0228(13) 0.0106(13) -0.0148(14) O(1) 0.0276(11) 0.0395(12) 0.0241(11) 0.0048(9) 0.0065(9) -0.0017(9) O(2) 0.0311(12) 0.0448(13) 0.0208(11) 0.0060(10) 0.0060(9) -0.0028(10) O(3) 0.0283(11) 0.0420(13) 0.0280(11) 0.0006(10) 0.0078(9) 0.0062(10) O(4) 0.0285(11) 0.0382(12) 0.0258(11) 0.0010(9) 0.0059(9) 0.0002(9) O(5) 0.0291(13) 0.0690(18) 0.0295(13) 0.0077(12) 0.0015(10) 0.0050(12) C(1) 0.0319(16) 0.0369(17) 0.0254(15) 0.0003(13) 0.0098(13) -0.0003(13) C(2) 0.0321(16) 0.0413(18) 0.0270(15) -0.0022(14) 0.0138(13) -0.0029(13) C(3) 0.0344(17) 0.0433(19) 0.0345(17) -0.0008(15) 0.0148(14) -0.0017(14) C(4) 0.0386(19) 0.043(2) 0.053(3) 0.0010(16) 0.0236(18) -0.0046(17) C(5) 0.049(3) 0.064(3) 0.041(2) -0.0081(19) 0.0266(18) -0.0224(18) C(6) 0.047(3) 0.071(3) 0.0286(18) -0.002(2) 0.0123(16) -0.0115(17) C(7) 0.0408(19) 0.054(3) 0.0272(16) 0.0043(17) 0.0109(14) -0.0030(15) C(8) 0.0340(16) 0.0362(17) 0.0232(14) 0.0017(13) 0.0104(13) -0.0029(12) C(9) 0.0312(16) 0.0372(17) 0.0309(16) 0.0025(13) 0.0144(13) -0.0019(13) C(10) 0.0385(18) 0.0353(17) 0.0322(17) 0.0004(14) 0.0166(14) -0.0008(14) C(11) 0.047(2) 0.0384(19) 0.0411(19) 0.0043(16) 0.0224(17) 0.0049(15) C(12) 0.047(3) 0.0353(19) 0.064(3) -0.0010(16) 0.031(2) 0.0029(17) C(13) 0.0372(19) 0.045(2) 0.058(3) -0.0056(16) 0.0171(18) -0.0108(18) C(14) 0.0367(18) 0.044(2) 0.0382(19) 0.0030(15) 0.0106(15) -0.0026(15) C(15) 0.034(3) 0.131(5) 0.053(3) 0.019(3) 0.015(2) 0.011(3) C(20) 0.043(3) 0.086(3) 0.0290(18) 0.010(3) 0.0021(16) 0.014(2) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2767(6) yes . 3_666 Ru(1) O(1) 2.069(3) yes . . Ru(1) O(2) 2.063(3) yes . 3_666 Ru(1) O(3) 2.065(3) yes . . Ru(1) O(4) 2.070(3) yes . 3_666 Ru(1) O(5) 2.307(2) yes . . F(1) C(4) 1.349(5) yes . . F(2) C(5) 1.346(6) yes . . F(3) C(6) 1.348(4) yes . . F(4) C(11) 1.347(5) yes . . F(5) C(12) 1.346(5) yes . . F(6) C(13) 1.353(4) yes . . O(1) C(1) 1.270(4) yes . . O(2) C(1) 1.269(4) yes . . O(3) C(8) 1.271(4) yes . . O(4) C(8) 1.262(4) yes . . O(5) C(15) 1.446(6) yes . . O(5) C(20) 1.447(5) yes . . C(1) C(2) 1.489(5) yes . . C(2) C(3) 1.384(5) yes . . C(2) C(7) 1.392(5) yes . . C(3) C(4) 1.383(6) yes . . C(4) C(5) 1.372(5) yes . . C(5) C(6) 1.365(6) yes . . C(6) C(7) 1.382(6) yes . . C(8) C(9) 1.493(5) yes . . C(9) C(10) 1.388(5) yes . . C(9) C(14) 1.396(5) yes . . C(10) C(11) 1.382(6) yes . . C(11) C(12) 1.369(5) yes . . C(12) C(13) 1.373(6) yes . . C(13) C(14) 1.376(6) yes . . C(15) C(16) 1.540(11) yes . . C(15) C(17) 1.502(10) yes . . C(16) C(18) 1.386(17) yes . . C(16) C(19) 1.565(19) yes . . C(17) C(18) 1.570(16) yes . . C(17) C(19) 1.410(17) yes . . C(18) C(20) 1.575(10) yes . . C(19) C(20) 1.561(11) yes . . C(3) H(1) 0.950 no . . C(7) H(2) 0.950 no . . C(10) H(3) 0.950 no . . C(14) H(4) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 89.79(6) yes 3_666 . . Ru(1) Ru(1) O(2) 89.56(6) yes 3_666 . 3_666 Ru(1) Ru(1) O(3) 90.03(6) yes 3_666 . . Ru(1) Ru(1) O(4) 89.32(6) yes 3_666 . 3_666 Ru(1) Ru(1) O(5) 178.13(8) yes 3_666 . . O(1) Ru(1) O(2) 178.91(9) yes . . 3_666 O(1) Ru(1) O(3) 91.24(10) yes . . . O(1) Ru(1) O(4) 89.11(10) yes . . 3_666 O(1) Ru(1) O(5) 90.34(9) yes . . . O(2) Ru(1) O(3) 87.89(10) yes 3_666 . . O(2) Ru(1) O(4) 91.76(10) yes 3_666 . 3_666 O(2) Ru(1) O(5) 90.34(9) yes 3_666 . . O(3) Ru(1) O(4) 179.26(9) yes . . 3_666 O(3) Ru(1) O(5) 91.83(9) yes . . . O(4) Ru(1) O(5) 88.82(9) yes 3_666 . . Ru(1) O(1) C(1) 117.5(3) yes . . . Ru(1) O(2) C(1) 118.06(19) yes 3_666 . . Ru(1) O(3) C(8) 117.1(2) yes . . . Ru(1) O(4) C(8) 117.8(2) yes 3_666 . . Ru(1) O(5) C(15) 123.3(3) yes . . . Ru(1) O(5) C(20) 123.8(3) yes . . . C(15) O(5) C(20) 111.4(3) yes . . . O(1) C(1) O(2) 125.1(4) yes . . . O(1) C(1) C(2) 118.0(3) yes . . . O(2) C(1) C(2) 116.9(3) yes . . . C(1) C(2) C(3) 120.2(3) yes . . . C(1) C(2) C(7) 118.8(3) yes . . . C(3) C(2) C(7) 121.0(4) yes . . . C(2) C(3) C(4) 118.5(3) yes . . . F(1) C(4) C(3) 120.0(3) yes . . . F(1) C(4) C(5) 118.7(4) yes . . . C(3) C(4) C(5) 121.3(4) yes . . . F(2) C(5) C(4) 120.2(4) yes . . . F(2) C(5) C(6) 120.5(4) yes . . . C(4) C(5) C(6) 119.3(4) yes . . . F(3) C(6) C(5) 118.8(4) yes . . . F(3) C(6) C(7) 119.6(4) yes . . . C(5) C(6) C(7) 121.6(4) yes . . . C(2) C(7) C(6) 118.3(4) yes . . . O(3) C(8) O(4) 125.7(4) yes . . . O(3) C(8) C(9) 116.7(3) yes . . . O(4) C(8) C(9) 117.6(3) yes . . . C(8) C(9) C(10) 119.2(3) yes . . . C(8) C(9) C(14) 120.1(3) yes . . . C(10) C(9) C(14) 120.7(4) yes . . . C(9) C(10) C(11) 118.6(3) yes . . . F(4) C(11) C(10) 119.8(3) yes . . . F(4) C(11) C(12) 118.7(4) yes . . . C(10) C(11) C(12) 121.5(4) yes . . . F(5) C(12) C(11) 120.5(4) yes . . . F(5) C(12) C(13) 120.5(4) yes . . . C(11) C(12) C(13) 119.0(4) yes . . . F(6) C(13) C(12) 118.1(4) yes . . . F(6) C(13) C(14) 120.2(4) yes . . . C(12) C(13) C(14) 121.8(4) yes . . . C(9) C(14) C(13) 118.3(4) yes . . . O(5) C(15) C(16) 105.3(6) yes . . . O(5) C(15) C(17) 104.8(6) yes . . . C(16) C(15) C(17) 23.9(7) yes . . . C(15) C(16) C(18) 109.7(9) yes . . . C(15) C(16) C(19) 100.5(8) yes . . . C(18) C(16) C(19) 30.6(8) yes . . . C(15) C(17) C(18) 102.4(8) yes . . . C(15) C(17) C(19) 110.1(8) yes . . . C(18) C(17) C(19) 30.4(8) yes . . . C(16) C(18) C(17) 23.6(8) yes . . . C(16) C(18) C(20) 107.8(7) yes . . . C(17) C(18) C(20) 99.0(7) yes . . . C(16) C(19) C(17) 23.8(8) yes . . . C(16) C(19) C(20) 100.0(8) yes . . . C(17) C(19) C(20) 107.0(8) yes . . . O(5) C(20) C(18) 104.6(5) yes . . . O(5) C(20) C(19) 103.3(6) yes . . . C(18) C(20) C(19) 29.4(7) yes . . . C(2) C(3) H(1) 120.686 no . . . C(4) C(3) H(1) 120.837 no . . . C(2) C(7) H(2) 120.794 no . . . C(6) C(7) H(2) 120.934 no . . . C(9) C(10) H(3) 120.556 no . . . C(11) C(10) H(3) 120.848 no . . . C(9) C(14) H(4) 120.752 no . . . C(13) C(14) H(4) 120.923 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) F(2) 2.697(4) no . . F(1) C(6) 3.586(5) no . . F(2) F(3) 2.697(5) no . . F(3) C(4) 3.587(5) no . . F(4) F(5) 2.698(4) no . . F(4) C(13) 3.587(5) no . . F(5) F(6) 2.694(4) no . . F(6) C(11) 3.586(4) no . . O(1) C(3) 2.803(5) no . . O(1) C(8) 3.584(5) no . . O(1) C(8) 3.503(4) no . 3_666 O(1) C(15) 3.447(5) no . . O(2) C(3) 3.593(5) no . . O(2) C(7) 2.757(5) no . . O(2) C(8) 3.467(4) no . 3_666 O(2) C(20) 3.330(5) no . 3_666 O(3) C(1) 3.589(5) no . . O(3) C(1) 3.508(4) no . 3_666 O(3) C(10) 2.796(5) no . . O(3) C(14) 3.589(5) no . . O(4) C(1) 3.576(5) no . . O(4) C(1) 3.511(4) no . 3_666 O(4) C(10) 3.563(4) no . . O(4) C(14) 2.827(5) no . . O(4) C(15) 3.393(6) no . 3_666 C(2) C(5) 2.757(6) no . . C(3) C(6) 2.759(5) no . . C(4) C(7) 2.761(6) no . . C(9) C(12) 2.763(6) no . . C(10) C(13) 2.757(5) no . . C(11) C(14) 2.762(5) no . . F(1) F(5) 3.050(4) no . 4_465 F(1) F(6) 3.430(4) no . 1_455 F(1) F(6) 3.527(5) no . 4_465 F(1) O(5) 3.437(4) no . 4_565 F(1) C(12) 3.146(6) no . 4_465 F(1) C(13) 3.379(6) no . 4_465 F(1) C(19) 3.516(13) no . 4_565 F(1) C(20) 3.451(6) no . 4_565 F(2) F(4) 2.974(4) no . 1_556 F(2) F(6) 2.755(4) no . 4_465 F(2) O(1) 3.293(4) no . 4_565 F(2) O(3) 3.415(4) no . 4_565 F(2) C(3) 3.296(5) no . 4_565 F(2) C(13) 3.524(5) no . 4_465 F(3) F(4) 2.991(4) no . 1_556 F(3) C(10) 3.138(5) no . 1_556 F(3) C(11) 3.381(5) no . 1_556 F(3) C(16) 3.536(12) no . 1_656 F(3) C(17) 3.292(10) no . 1_656 F(3) C(19) 3.381(11) no . 1_656 F(4) F(2) 2.974(4) no . 1_554 F(4) F(3) 2.991(4) no . 1_554 F(4) O(1) 3.537(4) no . 4_564 F(4) O(2) 3.094(4) no . 4_564 F(4) O(3) 3.522(4) no . 4_564 F(4) O(4) 3.025(4) no . 4_564 F(4) C(1) 3.033(5) no . 4_564 F(4) C(2) 3.263(5) no . 4_564 F(4) C(5) 3.577(5) no . 1_554 F(4) C(6) 3.580(5) no . 1_554 F(4) C(8) 3.007(5) no . 4_564 F(4) C(9) 3.337(5) no . 4_564 F(4) C(14) 3.247(6) no . 4_564 F(5) F(1) 3.050(4) no . 4_664 F(5) O(2) 3.341(4) no . 4_564 F(5) O(4) 3.394(4) no . 4_564 F(5) O(5) 3.451(4) no . 2_655 F(5) C(4) 3.269(5) no . 4_664 F(5) C(18) 3.450(12) no . 2_655 F(5) C(20) 3.401(6) no . 2_655 F(6) F(1) 3.430(4) no . 1_655 F(6) F(1) 3.527(5) no . 4_664 F(6) F(2) 2.755(4) no . 4_664 F(6) C(5) 3.273(6) no . 4_664 F(6) C(19) 3.143(14) no . 4_665 F(6) C(20) 3.384(6) no . 4_665 O(1) F(2) 3.293(4) no . 4_564 O(1) F(4) 3.537(4) no . 4_565 O(2) F(4) 3.094(4) no . 4_565 O(2) F(5) 3.341(4) no . 4_565 O(2) C(11) 3.576(5) no . 4_565 O(3) F(2) 3.415(4) no . 4_564 O(3) F(4) 3.522(4) no . 4_565 O(3) C(5) 3.591(5) no . 4_564 O(4) F(4) 3.025(4) no . 4_565 O(4) F(5) 3.394(4) no . 4_565 O(5) F(1) 3.437(4) no . 4_564 O(5) F(5) 3.451(4) no . 2_645 C(1) F(4) 3.033(5) no . 4_565 C(2) F(4) 3.263(5) no . 4_565 C(2) C(10) 3.599(5) no . 4_565 C(2) C(11) 3.350(6) no . 4_565 C(2) C(16) 3.474(14) no . 3_566 C(3) F(2) 3.296(5) no . 4_564 C(4) F(5) 3.269(5) no . 4_465 C(5) F(4) 3.577(5) no . 1_556 C(5) F(6) 3.273(6) no . 4_465 C(5) O(3) 3.591(5) no . 4_565 C(6) F(4) 3.580(5) no . 1_556 C(7) C(11) 3.465(6) no . 4_565 C(8) F(4) 3.007(5) no . 4_565 C(9) F(4) 3.337(5) no . 4_565 C(10) F(3) 3.138(5) no . 1_554 C(10) C(2) 3.599(5) no . 4_564 C(10) C(17) 3.571(13) no . 1_655 C(11) F(3) 3.381(5) no . 1_554 C(11) O(2) 3.576(5) no . 4_564 C(11) C(2) 3.350(6) no . 4_564 C(11) C(7) 3.465(6) no . 4_564 C(12) F(1) 3.146(6) no . 4_664 C(13) F(1) 3.379(6) no . 4_664 C(13) F(2) 3.524(5) no . 4_664 C(14) F(4) 3.247(6) no . 4_565 C(16) F(3) 3.536(12) no . 1_454 C(16) C(2) 3.474(14) no . 3_566 C(17) F(3) 3.292(10) no . 1_454 C(17) C(10) 3.571(13) no . 1_455 C(18) F(5) 3.450(12) no . 2_645 C(19) F(1) 3.516(13) no . 4_564 C(19) F(3) 3.381(11) no . 1_454 C(19) F(6) 3.143(14) no . 4_464 C(20) F(1) 3.451(6) no . 4_564 C(20) F(5) 3.401(6) no . 2_645 C(20) F(6) 3.384(6) no . 4_464 F(1) H(1) 2.5697 no . . F(3) H(2) 2.5624 no . . F(4) H(3) 2.5639 no . . F(6) H(4) 2.5690 no . . O(1) H(1) 2.5236 no . . O(2) H(2) 2.4736 no . . O(3) H(3) 2.5246 no . . O(4) H(4) 2.5834 no . . C(1) H(1) 2.6603 no . . C(1) H(2) 2.6416 no . . C(3) H(2) 3.2748 no . . C(5) H(1) 3.2595 no . . C(5) H(2) 3.2548 no . . C(7) H(1) 3.2752 no . . C(8) H(3) 2.6446 no . . C(8) H(4) 2.6725 no . . C(10) H(4) 3.2779 no . . C(12) H(3) 3.2575 no . . C(12) H(4) 3.2591 no . . C(14) H(3) 3.2779 no . . F(1) H(4) 3.2370 no . 1_455 F(2) H(1) 2.6838 no . 4_565 F(2) H(3) 3.2529 no . 1_556 F(3) H(3) 2.6035 no . 1_556 F(4) H(4) 2.8695 no . 4_564 F(5) H(4) 3.1230 no . 4_564 F(6) H(1) 3.0954 no . 1_655 C(3) H(3) 3.3130 no . 4_565 C(3) H(4) 3.4552 no . 1_455 C(4) H(3) 3.3295 no . 4_565 C(11) H(4) 3.5515 no . 4_564 C(12) H(2) 3.5143 no . 4_564 C(13) H(1) 3.5847 no . 1_655 C(14) H(1) 3.3748 no . 1_655 H(1) F(2) 2.6838 no . 4_564 H(1) F(6) 3.0954 no . 1_455 H(1) C(13) 3.5847 no . 1_455 H(1) C(14) 3.3748 no . 1_455 H(1) H(3) 3.5846 no . 4_565 H(1) H(4) 2.7622 no . 1_455 H(2) C(12) 3.5143 no . 4_565 H(3) F(2) 3.2529 no . 1_554 H(3) F(3) 2.6035 no . 1_554 H(3) C(3) 3.3130 no . 4_564 H(3) C(4) 3.3295 no . 4_564 H(3) H(1) 3.5846 no . 4_564 H(4) F(1) 3.2370 no . 1_655 H(4) F(4) 2.8695 no . 4_565 H(4) F(5) 3.1230 no . 4_565 H(4) C(3) 3.4552 no . 1_655 H(4) C(11) 3.5515 no . 4_565 H(4) H(1) 2.7622 no . 1_655 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC766145_r.cif' data_Ru2-34F2PhCO2 _database_code_depnum_ccdc_archive 'CCDC 766145' #TrackingRef 'CCDC766145_r.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H28 F8 O10 Ru2 ' _chemical_formula_moiety 'C36 H28 F8 O10 Ru2 ' _chemical_formula_weight 974.74 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.090(2) _cell_length_b 18.451(4) _cell_length_c 11.068(3) _cell_angle_alpha 90.0000 _cell_angle_beta 108.293(3) _cell_angle_gamma 90.0000 _cell_volume 1762.5(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.837 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 968.00 _exptl_absorpt_coefficient_mu 0.959 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.000 _exptl_absorpt_correction_T_max 0.000 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 12930 _diffrn_reflns_av_R_equivalents 0.110 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.974 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_ambient_temperature 93.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3942 _reflns_number_gt 2757 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0698 _refine_ls_wR_factor_ref 0.1853 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3942 _refine_ls_number_parameters 287 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0027Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.82 _refine_diff_density_min -1.57 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.89102(4) 0.47407(2) 0.93361(4) 0.01618(13) Uani 1.00 1 d . . . F(1) F 0.4079(17) 0.7817(9) 0.8943(15) 0.038(4) Uani 0.23 1 d P . . F(2) F 0.5086(4) 0.8642(2) 1.0703(4) 0.0430(11) Uani 1.00 1 d . . . F(3) F 0.7810(5) 0.8357(2) 1.2381(4) 0.0312(13) Uani 0.77 1 d P . . F(4) F 0.922(3) 0.6195(15) 0.366(2) 0.061(9) Uani 0.18 1 d P . . F(5) F 1.1370(5) 0.7151(3) 0.3928(4) 0.0774(17) Uani 1.00 1 d . . . F(6) F 1.3032(4) 0.7491(2) 0.6293(4) 0.0337(12) Uani 0.82 1 d P . . O(1) O 0.7680(3) 0.5665(2) 0.9481(3) 0.0203(9) Uani 1.00 1 d . . . O(2) O 0.9848(4) 0.6159(2) 1.0825(3) 0.0220(9) Uani 1.00 1 d . . . O(3) O 0.9385(4) 0.5194(2) 0.7791(3) 0.0202(9) Uani 1.00 1 d . . . O(4) O 1.1507(4) 0.5728(2) 0.9105(3) 0.0194(9) Uani 1.00 1 d . . . O(5) O 0.6530(4) 0.4306(2) 0.7980(3) 0.0219(9) Uani 1.00 1 d . . . C(1) C 0.8412(6) 0.6176(3) 1.0181(5) 0.0204(13) Uani 1.00 1 d . . . C(2) C 0.7528(6) 0.6841(3) 1.0289(5) 0.0214(13) Uani 1.00 1 d . . . C(3) C 0.6096(6) 0.6996(3) 0.9386(6) 0.0279(15) Uani 1.00 1 d . . . C(4) C 0.5270(6) 0.7609(3) 0.9496(6) 0.0310(16) Uani 1.00 1 d . . . C(5) C 0.5892(7) 0.8050(3) 1.0548(6) 0.0340(17) Uani 1.00 1 d . . . C(6) C 0.7319(7) 0.7909(3) 1.1455(6) 0.0288(15) Uani 1.00 1 d . . . C(7) C 0.8145(6) 0.7308(3) 1.1315(5) 0.0259(14) Uani 1.00 1 d . . . C(8) C 1.0549(5) 0.5614(3) 0.8012(5) 0.0201(13) Uani 1.00 1 d . . . C(9) C 1.0768(6) 0.6017(3) 0.6915(5) 0.0234(14) Uani 1.00 1 d . . . C(10) C 0.9907(7) 0.5838(4) 0.5680(6) 0.0374(18) Uani 1.00 1 d . . . C(11) C 1.0122(8) 0.6208(5) 0.4665(6) 0.053(2) Uani 1.00 1 d . . . C(12) C 1.1175(8) 0.6774(4) 0.4900(6) 0.049(2) Uani 1.00 1 d . . . C(13) C 1.2023(6) 0.6952(3) 0.6130(5) 0.0304(16) Uani 1.00 1 d . . . C(14) C 1.1866(6) 0.6574(3) 0.7153(5) 0.0223(13) Uani 1.00 1 d . . . C(15) C 0.5319(6) 0.4124(3) 0.8529(5) 0.0289(15) Uani 1.00 1 d . . . C(16) C 0.4006(8) 0.4603(4) 0.7928(7) 0.045(2) Uani 1.00 1 d . . . C(17) C 0.4109(7) 0.4738(4) 0.6618(6) 0.0371(19) Uani 1.00 1 d . . . C(18) C 0.5850(6) 0.4741(3) 0.6843(6) 0.0318(17) Uani 1.00 1 d . . . H(1) H 0.5685 0.6676 0.8689 0.035 Uiso 1.00 1 c R . . H(2) H 0.9131 0.7212 1.1913 0.031 Uiso 1.00 1 c R . . H(3) H 0.9163 0.5460 0.5530 0.044 Uiso 1.00 1 c R . . H(4) H 1.2485 0.6688 0.7997 0.027 Uiso 1.00 1 c R . . H(5) H 0.5676 0.4201 0.9423 0.034 Uiso 1.00 1 c R . . H(6) H 0.5021 0.3631 0.8358 0.034 Uiso 1.00 1 c R . . H(7) H 0.4095 0.5045 0.8387 0.056 Uiso 1.00 1 c R . . H(8) H 0.3055 0.4374 0.7882 0.056 Uiso 1.00 1 c R . . H(9) H 0.3659 0.5191 0.6294 0.045 Uiso 1.00 1 c R . . H(10) H 0.3616 0.4362 0.6048 0.045 Uiso 1.00 1 c R . . H(11) H 0.6240 0.5222 0.6974 0.038 Uiso 1.00 1 c R . . H(12) H 0.6077 0.4535 0.6136 0.038 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0128(2) 0.0179(2) 0.0191(2) -0.00033(14) 0.00677(19) 0.00123(15) F(1) 0.030(9) 0.043(10) 0.026(8) 0.016(7) -0.012(6) 0.002(7) F(2) 0.034(2) 0.0222(18) 0.078(3) 0.0042(15) 0.0250(19) -0.0068(18) F(3) 0.037(2) 0.028(2) 0.032(2) -0.0069(19) 0.015(2) -0.0131(19) F(4) 0.09(2) 0.072(19) 0.023(12) -0.032(15) 0.025(13) -0.001(11) F(5) 0.064(3) 0.125(4) 0.032(2) -0.059(3) -0.001(2) 0.030(2) F(6) 0.034(2) 0.032(2) 0.039(2) -0.0149(19) 0.0173(19) 0.0045(19) O(1) 0.0134(17) 0.0225(19) 0.0230(19) 0.0014(14) 0.0030(14) 0.0025(15) O(2) 0.0180(18) 0.0205(19) 0.027(2) 0.0013(14) 0.0057(15) 0.0000(15) O(3) 0.0175(19) 0.025(2) 0.0186(19) -0.0012(14) 0.0065(15) 0.0033(14) O(4) 0.0162(17) 0.0227(19) 0.0211(19) 0.0015(14) 0.0085(14) 0.0024(15) O(5) 0.0161(18) 0.025(2) 0.027(2) -0.0032(14) 0.0094(15) 0.0029(15) C(1) 0.019(2) 0.022(2) 0.020(2) -0.004(2) 0.006(2) 0.002(2) C(2) 0.018(2) 0.025(2) 0.026(2) -0.000(2) 0.014(2) 0.005(2) C(3) 0.022(2) 0.025(2) 0.040(3) -0.001(2) 0.015(2) -0.001(2) C(4) 0.019(2) 0.022(2) 0.054(4) 0.002(2) 0.015(2) 0.001(2) C(5) 0.033(3) 0.018(2) 0.060(4) 0.007(2) 0.028(3) 0.006(2) C(6) 0.032(3) 0.020(2) 0.040(3) -0.002(2) 0.019(2) -0.001(2) C(7) 0.023(2) 0.025(2) 0.030(3) 0.000(2) 0.009(2) -0.000(2) C(8) 0.013(2) 0.026(2) 0.024(2) 0.002(2) 0.008(2) 0.002(2) C(9) 0.015(2) 0.030(2) 0.028(2) 0.001(2) 0.011(2) 0.002(2) C(10) 0.027(3) 0.055(4) 0.026(3) -0.017(2) 0.004(2) 0.005(2) C(11) 0.042(4) 0.088(6) 0.024(3) -0.035(4) 0.003(2) 0.010(3) C(12) 0.036(3) 0.081(6) 0.030(3) -0.022(3) 0.011(2) 0.020(3) C(13) 0.026(3) 0.035(3) 0.033(3) -0.009(2) 0.013(2) 0.006(2) C(14) 0.018(2) 0.031(3) 0.019(2) 0.004(2) 0.007(2) 0.004(2) C(15) 0.018(2) 0.039(3) 0.029(3) -0.006(2) 0.006(2) 0.012(2) C(16) 0.033(3) 0.068(5) 0.039(4) 0.009(3) 0.016(3) 0.019(3) C(17) 0.014(2) 0.060(4) 0.037(3) 0.001(2) 0.008(2) 0.015(3) C(18) 0.021(3) 0.047(4) 0.026(3) -0.007(2) 0.006(2) 0.012(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2744(4) yes . 3_767 Ru(1) O(1) 2.073(3) yes . . Ru(1) O(2) 2.046(3) yes . 3_767 Ru(1) O(3) 2.068(4) yes . . Ru(1) O(4) 2.068(4) yes . 3_767 Ru(1) O(5) 2.354(3) yes . . F(1) C(4) 1.131(15) yes . . F(2) C(5) 1.356(7) yes . . F(3) C(6) 1.282(7) yes . . F(4) C(11) 1.15(2) yes . . F(5) C(12) 1.339(9) yes . . F(6) C(13) 1.327(7) yes . . O(1) C(1) 1.268(6) yes . . O(2) C(1) 1.276(5) yes . . O(3) C(8) 1.271(6) yes . . O(4) C(8) 1.266(5) yes . . O(5) C(15) 1.453(8) yes . . O(5) C(18) 1.456(7) yes . . C(1) C(2) 1.492(8) yes . . C(2) C(3) 1.400(6) yes . . C(2) C(7) 1.395(7) yes . . C(3) C(4) 1.383(8) yes . . C(4) C(5) 1.388(9) yes . . C(5) C(6) 1.392(7) yes . . C(6) C(7) 1.375(8) yes . . C(8) C(9) 1.489(8) yes . . C(9) C(10) 1.385(7) yes . . C(9) C(14) 1.400(7) yes . . C(10) C(11) 1.379(11) yes . . C(11) C(12) 1.384(12) yes . . C(12) C(13) 1.377(8) yes . . C(13) C(14) 1.375(9) yes . . C(15) C(16) 1.467(9) yes . . C(16) C(17) 1.502(11) yes . . C(17) C(18) 1.523(8) yes . . C(3) H(1) 0.950 no . . C(7) H(2) 0.950 no . . C(10) H(3) 0.950 no . . C(14) H(4) 0.950 no . . C(15) H(5) 0.950 no . . C(15) H(6) 0.950 no . . C(16) H(7) 0.950 no . . C(16) H(8) 0.950 no . . C(17) H(9) 0.950 no . . C(17) H(10) 0.950 no . . C(18) H(11) 0.950 no . . C(18) H(12) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 89.18(8) yes 3_767 . . Ru(1) Ru(1) O(2) 90.29(9) yes 3_767 . 3_767 Ru(1) Ru(1) O(3) 89.91(9) yes 3_767 . . Ru(1) Ru(1) O(4) 89.27(9) yes 3_767 . 3_767 Ru(1) Ru(1) O(5) 174.54(9) yes 3_767 . . O(1) Ru(1) O(2) 178.80(16) yes . . 3_767 O(1) Ru(1) O(3) 89.37(15) yes . . . O(1) Ru(1) O(4) 91.97(15) yes . . 3_767 O(1) Ru(1) O(5) 85.36(13) yes . . . O(2) Ru(1) O(3) 89.56(16) yes 3_767 . . O(2) Ru(1) O(4) 89.09(16) yes 3_767 . 3_767 O(2) Ru(1) O(5) 95.17(13) yes 3_767 . . O(3) Ru(1) O(4) 178.41(14) yes . . 3_767 O(3) Ru(1) O(5) 89.96(14) yes . . . O(4) Ru(1) O(5) 90.99(13) yes 3_767 . . Ru(1) O(1) C(1) 117.8(3) yes . . . Ru(1) O(2) C(1) 117.8(3) yes 3_767 . . Ru(1) O(3) C(8) 117.7(3) yes . . . Ru(1) O(4) C(8) 118.5(3) yes 3_767 . . Ru(1) O(5) C(15) 118.5(3) yes . . . Ru(1) O(5) C(18) 114.8(3) yes . . . C(15) O(5) C(18) 108.5(4) yes . . . O(1) C(1) O(2) 124.8(5) yes . . . O(1) C(1) C(2) 117.9(4) yes . . . O(2) C(1) C(2) 117.2(4) yes . . . C(1) C(2) C(3) 121.0(4) yes . . . C(1) C(2) C(7) 119.0(4) yes . . . C(3) C(2) C(7) 120.0(5) yes . . . C(2) C(3) C(4) 120.9(5) yes . . . F(1) C(4) C(3) 133.2(10) yes . . . F(1) C(4) C(5) 108.9(10) yes . . . C(3) C(4) C(5) 117.6(5) yes . . . F(2) C(5) C(4) 119.0(5) yes . . . F(2) C(5) C(6) 118.5(5) yes . . . C(4) C(5) C(6) 122.5(6) yes . . . F(3) C(6) C(5) 117.9(5) yes . . . F(3) C(6) C(7) 123.0(5) yes . . . C(5) C(6) C(7) 119.1(5) yes . . . C(2) C(7) C(6) 119.8(4) yes . . . O(3) C(8) O(4) 124.4(5) yes . . . O(3) C(8) C(9) 117.6(4) yes . . . O(4) C(8) C(9) 118.0(4) yes . . . C(8) C(9) C(10) 120.5(5) yes . . . C(8) C(9) C(14) 118.8(4) yes . . . C(10) C(9) C(14) 120.6(6) yes . . . C(9) C(10) C(11) 120.4(6) yes . . . F(4) C(11) C(10) 122.4(17) yes . . . F(4) C(11) C(12) 115.8(16) yes . . . C(10) C(11) C(12) 119.1(6) yes . . . F(5) C(12) C(11) 119.9(6) yes . . . F(5) C(12) C(13) 119.7(6) yes . . . C(11) C(12) C(13) 120.4(7) yes . . . F(6) C(13) C(12) 117.5(6) yes . . . F(6) C(13) C(14) 120.9(5) yes . . . C(12) C(13) C(14) 121.5(6) yes . . . C(9) C(14) C(13) 118.0(4) yes . . . O(5) C(15) C(16) 106.6(5) yes . . . C(15) C(16) C(17) 104.4(6) yes . . . C(16) C(17) C(18) 102.7(5) yes . . . O(5) C(18) C(17) 106.1(5) yes . . . C(2) C(3) H(1) 119.6 no . . . C(4) C(3) H(1) 119.6 no . . . C(2) C(7) H(2) 120.1 no . . . C(6) C(7) H(2) 120.1 no . . . C(9) C(10) H(3) 119.8 no . . . C(11) C(10) H(3) 119.8 no . . . C(9) C(14) H(4) 121.0 no . . . C(13) C(14) H(4) 121.0 no . . . O(5) C(15) H(5) 110.2 no . . . O(5) C(15) H(6) 110.2 no . . . C(16) C(15) H(5) 110.2 no . . . C(16) C(15) H(6) 110.2 no . . . H(5) C(15) H(6) 109.5 no . . . C(15) C(16) H(7) 110.7 no . . . C(15) C(16) H(8) 110.7 no . . . C(17) C(16) H(7) 110.7 no . . . C(17) C(16) H(8) 110.7 no . . . H(7) C(16) H(8) 109.5 no . . . C(16) C(17) H(9) 111.1 no . . . C(16) C(17) H(10) 111.2 no . . . C(18) C(17) H(9) 111.2 no . . . C(18) C(17) H(10) 111.2 no . . . H(9) C(17) H(10) 109.5 no . . . O(5) C(18) H(11) 110.3 no . . . O(5) C(18) H(12) 110.3 no . . . C(17) C(18) H(11) 110.3 no . . . C(17) C(18) H(12) 110.3 no . . . H(11) C(18) H(12) 109.5 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) F(5) 2.458(17) ? . 4_465 F(1) F(6) 2.849(16) ? . 1_455 F(1) F(6) 3.090(19) ? . 4_465 F(1) O(5) 3.413(17) ? . 2_656 F(1) C(12) 3.23(2) ? . 4_465 F(1) C(13) 3.476(16) ? . 1_455 F(1) C(13) 3.52(2) ? . 4_465 F(1) C(14) 3.275(16) ? . 1_455 F(2) F(6) 3.008(6) ? . 4_465 F(2) C(12) 3.469(8) ? . 4_465 F(2) C(13) 3.163(8) ? . 4_465 F(2) C(17) 3.523(9) ? . 2_656 F(2) C(17) 3.363(8) ? . 4_565 F(2) C(18) 3.358(7) ? . 2_656 F(2) C(18) 3.228(7) ? . 4_565 F(3) O(1) 2.975(6) ? . 4_565 F(3) O(3) 3.000(5) ? . 4_565 F(3) C(1) 3.095(7) ? . 4_565 F(3) C(2) 3.328(8) ? . 4_565 F(3) C(3) 3.154(9) ? . 4_565 F(3) C(8) 3.033(6) ? . 4_565 F(3) C(9) 3.115(7) ? . 4_565 F(3) C(10) 3.411(9) ? . 4_565 F(4) O(2) 3.36(2) ? . 1_554 F(4) O(3) 3.47(3) ? . 3_766 F(4) C(7) 3.21(2) ? . 1_554 F(4) C(16) 3.26(2) ? . 3_666 F(4) C(17) 3.41(3) ? . 3_666 F(5) F(1) 2.458(17) ? . 4_664 F(5) C(4) 3.430(7) ? . 4_664 F(5) C(7) 3.424(6) ? . 1_554 F(5) C(14) 3.187(8) ? . 4_564 F(6) F(1) 2.849(16) ? . 1_655 F(6) F(1) 3.090(19) ? . 4_664 F(6) F(2) 3.008(6) ? . 4_664 F(6) O(5) 3.438(5) ? . 2_756 F(6) C(4) 3.496(7) ? . 1_655 F(6) C(4) 3.267(9) ? . 4_664 F(6) C(5) 3.128(9) ? . 4_664 F(6) C(15) 3.343(7) ? . 2_756 O(1) F(3) 2.975(6) ? . 4_564 O(2) F(4) 3.36(2) ? . 1_556 O(3) F(3) 3.000(5) ? . 4_564 O(3) F(4) 3.47(3) ? . 3_766 O(5) F(1) 3.413(17) ? . 2_646 O(5) F(6) 3.438(5) ? . 2_746 C(1) F(3) 3.095(7) ? . 4_564 C(2) F(3) 3.328(8) ? . 4_564 C(3) F(3) 3.154(9) ? . 4_564 C(4) F(5) 3.430(7) ? . 4_465 C(4) F(6) 3.496(7) ? . 1_455 C(4) F(6) 3.267(9) ? . 4_465 C(5) F(6) 3.128(9) ? . 4_465 C(6) C(10) 3.588(10) ? . 4_565 C(7) F(4) 3.21(2) ? . 1_556 C(7) F(5) 3.424(6) ? . 1_556 C(8) F(3) 3.033(6) ? . 4_564 C(9) F(3) 3.115(7) ? . 4_564 C(10) F(3) 3.411(9) ? . 4_564 C(10) C(6) 3.588(10) ? . 4_564 C(10) C(10) 3.468(10) ? . 3_766 C(12) F(1) 3.23(2) ? . 4_664 C(12) F(2) 3.469(8) ? . 4_664 C(13) F(1) 3.476(16) ? . 1_655 C(13) F(1) 3.52(2) ? . 4_664 C(13) F(2) 3.163(8) ? . 4_664 C(14) F(1) 3.275(16) ? . 1_655 C(14) F(5) 3.187(8) ? . 4_565 C(15) F(6) 3.343(7) ? . 2_746 C(16) F(4) 3.26(2) ? . 3_666 C(17) F(2) 3.523(9) ? . 2_646 C(17) F(2) 3.363(8) ? . 4_564 C(17) F(4) 3.41(3) ? . 3_666 C(18) F(2) 3.358(7) ? . 2_646 C(18) F(2) 3.228(7) ? . 4_564 F(1) H(4) 2.566 ? . 1_455 F(1) H(6) 3.275 ? . 2_656 F(1) H(10) 3.537 ? . 2_656 F(1) H(12) 3.172 ? . 2_656 F(2) H(1) 3.230 ? . 4_565 F(2) H(9) 2.698 ? . 4_565 F(2) H(10) 2.890 ? . 2_656 F(2) H(11) 2.557 ? . 4_565 F(2) H(12) 2.574 ? . 2_656 F(2) H(12) 3.477 ? . 4_565 F(3) H(1) 2.754 ? . 4_565 F(3) H(3) 3.473 ? . 4_565 F(3) H(11) 2.951 ? . 4_565 F(4) H(2) 2.677 ? . 1_554 F(4) H(3) 3.383 ? . 3_766 F(4) H(8) 2.467 ? . 3_666 F(4) H(10) 2.890 ? . 3_666 F(5) H(2) 2.505 ? . 1_554 F(5) H(4) 2.709 ? . 4_564 F(6) H(1) 3.331 ? . 1_655 F(6) H(5) 3.541 ? . 2_756 F(6) H(6) 2.698 ? . 2_756 O(1) H(7) 3.503 ? . 3_667 O(1) H(8) 3.192 ? . 3_667 O(2) H(8) 3.514 ? . 3_667 O(4) H(7) 2.988 ? . 1_655 O(4) H(8) 3.354 ? . 1_655 C(1) H(8) 3.033 ? . 3_667 C(2) H(5) 3.587 ? . 3_667 C(2) H(6) 3.248 ? . 3_667 C(2) H(8) 3.175 ? . 3_667 C(3) H(4) 3.208 ? . 1_455 C(3) H(5) 3.247 ? . 3_667 C(3) H(6) 3.192 ? . 3_667 C(4) H(4) 3.068 ? . 1_455 C(4) H(6) 3.368 ? . 3_667 C(4) H(10) 3.498 ? . 2_656 C(5) H(1) 3.576 ? . 4_565 C(5) H(6) 3.523 ? . 3_667 C(5) H(10) 3.111 ? . 2_656 C(5) H(11) 3.526 ? . 4_565 C(5) H(12) 3.477 ? . 2_656 C(6) H(1) 3.348 ? . 4_565 C(6) H(6) 3.595 ? . 3_667 C(7) H(6) 3.474 ? . 3_667 C(7) H(8) 3.496 ? . 3_667 C(8) H(7) 3.291 ? . 1_655 C(8) H(8) 3.264 ? . 1_655 C(9) H(2) 3.591 ? . 4_564 C(9) H(7) 3.454 ? . 1_655 C(9) H(9) 3.292 ? . 1_655 C(10) H(3) 2.993 ? . 3_766 C(10) H(9) 3.474 ? . 1_655 C(10) H(10) 3.194 ? . 3_666 C(11) H(2) 3.434 ? . 1_554 C(11) H(3) 3.166 ? . 3_766 C(11) H(8) 3.511 ? . 3_666 C(11) H(10) 3.405 ? . 3_666 C(12) H(2) 3.343 ? . 1_554 C(13) H(2) 3.387 ? . 4_564 C(13) H(9) 3.554 ? . 1_655 C(14) H(1) 3.357 ? . 1_655 C(14) H(2) 3.295 ? . 4_564 C(14) H(7) 3.493 ? . 1_655 C(14) H(9) 3.324 ? . 1_655 C(17) H(3) 3.193 ? . 3_666 C(17) H(12) 3.286 ? . 3_666 C(18) H(12) 3.479 ? . 3_666 H(1) F(2) 3.230 ? . 4_564 H(1) F(3) 2.754 ? . 4_564 H(1) F(6) 3.331 ? . 1_455 H(1) C(5) 3.576 ? . 4_564 H(1) C(6) 3.348 ? . 4_564 H(1) C(14) 3.357 ? . 1_455 H(1) H(4) 2.766 ? . 1_455 H(1) H(5) 3.184 ? . 3_667 H(1) H(6) 3.567 ? . 3_667 H(2) F(4) 2.677 ? . 1_556 H(2) F(5) 2.505 ? . 1_556 H(2) C(9) 3.591 ? . 4_565 H(2) C(11) 3.434 ? . 1_556 H(2) C(12) 3.343 ? . 1_556 H(2) C(13) 3.387 ? . 4_565 H(2) C(14) 3.295 ? . 4_565 H(2) H(4) 3.544 ? . 4_565 H(2) H(8) 3.584 ? . 3_667 H(3) F(3) 3.473 ? . 4_564 H(3) F(4) 3.383 ? . 3_766 H(3) C(10) 2.993 ? . 3_766 H(3) C(11) 3.166 ? . 3_766 H(3) C(17) 3.193 ? . 3_666 H(3) H(3) 2.774 ? . 3_766 H(3) H(9) 2.974 ? . 3_666 H(3) H(10) 2.602 ? . 3_666 H(4) F(1) 2.566 ? . 1_655 H(4) F(5) 2.709 ? . 4_565 H(4) C(3) 3.208 ? . 1_655 H(4) C(4) 3.068 ? . 1_655 H(4) H(1) 2.766 ? . 1_655 H(4) H(2) 3.544 ? . 4_564 H(4) H(7) 3.336 ? . 1_655 H(5) F(6) 3.541 ? . 2_746 H(5) C(2) 3.587 ? . 3_667 H(5) C(3) 3.247 ? . 3_667 H(5) H(1) 3.184 ? . 3_667 H(5) H(5) 3.581 ? . 3_667 H(5) H(7) 2.746 ? . 3_667 H(6) F(1) 3.275 ? . 2_646 H(6) F(6) 2.698 ? . 2_746 H(6) C(2) 3.248 ? . 3_667 H(6) C(3) 3.192 ? . 3_667 H(6) C(4) 3.368 ? . 3_667 H(6) C(5) 3.523 ? . 3_667 H(6) C(6) 3.595 ? . 3_667 H(6) C(7) 3.474 ? . 3_667 H(6) H(1) 3.567 ? . 3_667 H(7) O(1) 3.503 ? . 3_667 H(7) O(4) 2.988 ? . 1_455 H(7) C(8) 3.291 ? . 1_455 H(7) C(9) 3.454 ? . 1_455 H(7) C(14) 3.493 ? . 1_455 H(7) H(4) 3.336 ? . 1_455 H(7) H(5) 2.746 ? . 3_667 H(7) H(7) 3.434 ? . 3_667 H(8) F(4) 2.467 ? . 3_666 H(8) O(1) 3.192 ? . 3_667 H(8) O(2) 3.514 ? . 3_667 H(8) O(4) 3.354 ? . 1_455 H(8) C(1) 3.033 ? . 3_667 H(8) C(2) 3.175 ? . 3_667 H(8) C(7) 3.496 ? . 3_667 H(8) C(8) 3.264 ? . 1_455 H(8) C(11) 3.511 ? . 3_666 H(8) H(2) 3.584 ? . 3_667 H(9) F(2) 2.698 ? . 4_564 H(9) C(9) 3.292 ? . 1_455 H(9) C(10) 3.474 ? . 1_455 H(9) C(13) 3.554 ? . 1_455 H(9) C(14) 3.324 ? . 1_455 H(9) H(3) 2.974 ? . 3_666 H(9) H(12) 2.820 ? . 3_666 H(10) F(1) 3.537 ? . 2_646 H(10) F(2) 2.890 ? . 2_646 H(10) F(4) 2.890 ? . 3_666 H(10) C(4) 3.498 ? . 2_646 H(10) C(5) 3.111 ? . 2_646 H(10) C(10) 3.194 ? . 3_666 H(10) C(11) 3.405 ? . 3_666 H(10) H(3) 2.602 ? . 3_666 H(10) H(11) 3.473 ? . 3_666 H(10) H(12) 3.238 ? . 3_666 H(11) F(2) 2.557 ? . 4_564 H(11) F(3) 2.951 ? . 4_564 H(11) C(5) 3.526 ? . 4_564 H(11) H(10) 3.473 ? . 3_666 H(11) H(12) 3.454 ? . 3_666 H(12) F(1) 3.172 ? . 2_646 H(12) F(2) 2.574 ? . 2_646 H(12) F(2) 3.477 ? . 4_564 H(12) C(5) 3.477 ? . 2_646 H(12) C(17) 3.286 ? . 3_666 H(12) C(18) 3.479 ? . 3_666 H(12) H(9) 2.820 ? . 3_666 H(12) H(10) 3.238 ? . 3_666 H(12) H(11) 3.454 ? . 3_666 H(12) H(12) 3.165 ? . 3_666 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CIF_35-F2_CCDC766146.cif' data_Ru2-35F2PhCO2 _database_code_depnum_ccdc_archive 'CCDC 766146' #TrackingRef 'CIF_35-F2_CCDC766146.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H28 F8 O10 Ru2' _chemical_formula_moiety 'C36 H28 F8 O10 Ru2' _chemical_formula_weight 974.74 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.634(3) _cell_length_b 10.835(3) _cell_length_c 15.883(5) _cell_angle_alpha 90.0000 _cell_angle_beta 95.196(4) _cell_angle_gamma 90.0000 _cell_volume 1822.4(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3900 _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 27.63 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.776 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 968.00 _exptl_absorpt_coefficient_mu 0.927 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.684 _exptl_absorpt_correction_T_max 0.911 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 13467 _diffrn_reflns_av_R_equivalents 0.0729 _diffrn_reflns_theta_max 26.50 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3767 _reflns_number_gt 2213 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0531 _refine_ls_wR_factor_ref 0.1212 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3761 _refine_ls_number_parameters 264 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.900 _refine_diff_density_min -1.210 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.48720(5) 0.97374(4) 0.56790(3) 0.02900(16) Uani 1.0 4 d . . . F(1) F 0.2839(4) 0.3598(4) 0.5033(3) 0.0594(15) Uani 1.0 4 d . . . F(2) F 0.4732(5) 0.4383(4) 0.2540(3) 0.0709(17) Uani 1.0 4 d . . . F(3) F -0.1356(4) 1.1745(4) 0.5931(3) 0.0455(13) Uani 1.0 4 d . . . F(4) F -0.0971(4) 1.2296(4) 0.3041(3) 0.0511(14) Uani 1.0 4 d . . . O(1) O 0.4294(4) 0.7984(4) 0.5274(3) 0.0293(12) Uani 1.0 4 d . . . O(2) O 0.4575(4) 0.8503(4) 0.3934(3) 0.0297(12) Uani 1.0 4 d . . . O(3) O 0.3034(4) 1.0378(4) 0.5530(3) 0.0284(12) Uani 1.0 4 d . . . O(4) O 0.3281(4) 1.0889(4) 0.4178(3) 0.0305(13) Uani 1.0 4 d . . . O(5) O 0.4725(5) 0.9189(4) 0.7072(3) 0.0412(15) Uani 1.0 4 d . . . C(1) C 0.4318(6) 0.7744(6) 0.4496(5) 0.0296(18) Uani 1.0 4 d . . . C(2) C 0.4060(6) 0.6438(6) 0.4246(4) 0.0272(17) Uani 1.0 4 d . . . C(3) C 0.3531(7) 0.5618(6) 0.4770(5) 0.038(2) Uani 1.0 4 d . . . C(4) C 0.3368(7) 0.4397(6) 0.4507(5) 0.043(3) Uani 1.0 4 d . . . C(5) C 0.3737(7) 0.3962(6) 0.3774(5) 0.043(3) Uani 1.0 4 d . . . C(6) C 0.4277(8) 0.4784(6) 0.3275(5) 0.046(3) Uani 1.0 4 d . . . C(7) C 0.4455(7) 0.6037(6) 0.3476(5) 0.045(3) Uani 1.0 4 d . . . C(8) C 0.2645(6) 1.0815(6) 0.4813(5) 0.0316(19) Uani 1.0 4 d . . . C(9) C 0.1301(6) 1.1267(6) 0.4718(4) 0.0283(18) Uani 1.0 4 d . . . C(10) C 0.0606(6) 1.1344(6) 0.5411(4) 0.0302(18) Uani 1.0 4 d . . . C(11) C -0.0651(6) 1.1708(6) 0.5259(5) 0.037(2) Uani 1.0 4 d . . . C(12) C -0.1193(6) 1.2029(6) 0.4489(5) 0.035(2) Uani 1.0 4 d . . . C(13) C -0.0449(6) 1.1977(6) 0.3837(5) 0.0343(19) Uani 1.0 4 d . . . C(14) C 0.0807(6) 1.1607(6) 0.3928(5) 0.0336(19) Uani 1.0 4 d . . . C(15) C 0.5700(10) 0.9477(13) 0.7716(6) 0.114(5) Uani 1.0 4 d . . . C(16) C 0.5151(11) 0.9691(8) 0.8513(6) 0.082(4) Uani 1.0 4 d . . . C(17) C 0.3741(10) 0.9578(9) 0.8321(6) 0.074(4) Uani 1.0 4 d . . . C(18) C 0.3547(15) 0.9758(17) 0.7421(10) 0.052(6) Uiso 0.52(3) 4 d . . . C(19) C 0.3648(14) 0.8802(15) 0.7422(9) 0.036(5) Uiso 0.48(3) 4 d . . . H(1) H 0.3287 0.5878 0.5303 0.0458 Uiso 1.0 4 calc R . . H(2) H 0.3623 0.3122 0.3614 0.0517 Uiso 1.0 4 calc R . . H(3) H 0.4828 0.6587 0.3104 0.0529 Uiso 1.0 4 calc R . . H(4) H 0.0965 1.1136 0.5962 0.0364 Uiso 1.0 4 calc R . . H(5) H -0.2049 1.2290 0.4410 0.0435 Uiso 1.0 4 calc R . . H(6) H 0.1301 1.1585 0.3458 0.0411 Uiso 1.0 4 calc R . . H(7) H 0.6168 1.0214 0.7549 0.1371 Uiso 1.0 4 calc R . . H(8) H 0.6301 0.8778 0.7786 0.1370 Uiso 1.0 4 calc R . . H(9) H 0.5364 1.0533 0.8720 0.0973 Uiso 1.0 4 calc R . . H(10) H 0.5469 0.9086 0.8949 0.0973 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0249(3) 0.0205(3) 0.0435(4) -0.0002(3) 0.0137(3) -0.0007(3) F(1) 0.062(3) 0.024(2) 0.097(4) -0.011(2) 0.035(3) -0.007(3) F(2) 0.127(5) 0.037(3) 0.051(3) -0.002(3) 0.020(3) -0.010(2) F(3) 0.032(3) 0.043(3) 0.066(3) 0.0055(19) 0.023(2) 0.006(2) F(4) 0.035(3) 0.059(3) 0.060(3) 0.007(2) 0.008(2) -0.002(3) O(1) 0.020(3) 0.024(3) 0.045(3) -0.0002(18) 0.008(2) 0.000(2) O(2) 0.025(3) 0.023(3) 0.042(3) -0.0024(19) 0.009(2) -0.003(2) O(3) 0.020(3) 0.023(3) 0.044(3) -0.0029(18) 0.012(2) 0.003(2) O(4) 0.025(3) 0.026(3) 0.043(3) 0.0009(19) 0.011(2) 0.001(2) O(5) 0.056(4) 0.032(3) 0.039(3) -0.010(3) 0.024(3) -0.007(3) C(1) 0.015(4) 0.025(4) 0.050(5) 0.000(3) 0.010(3) 0.004(3) C(2) 0.020(4) 0.028(4) 0.034(4) -0.001(3) 0.003(3) 0.003(3) C(3) 0.035(4) 0.031(4) 0.048(5) -0.005(4) 0.013(4) 0.003(4) C(4) 0.036(5) 0.026(4) 0.068(6) -0.002(4) 0.013(4) 0.005(4) C(5) 0.058(5) 0.017(4) 0.055(5) -0.005(4) 0.008(4) -0.001(3) C(6) 0.073(6) 0.028(4) 0.038(4) 0.002(4) 0.009(4) -0.006(4) C(7) 0.058(6) 0.024(4) 0.049(5) -0.001(4) -0.004(4) 0.005(4) C(8) 0.029(4) 0.014(3) 0.053(5) -0.004(3) 0.010(4) -0.009(3) C(9) 0.025(4) 0.018(3) 0.041(4) 0.002(3) 0.004(3) -0.009(3) C(10) 0.023(4) 0.025(4) 0.043(4) 0.004(3) 0.006(3) -0.003(3) C(11) 0.025(4) 0.028(4) 0.059(5) -0.003(3) 0.011(4) -0.005(4) C(12) 0.024(4) 0.031(4) 0.054(5) 0.001(3) 0.018(4) 0.005(4) C(13) 0.027(4) 0.030(4) 0.046(4) -0.007(3) 0.004(4) 0.009(3) C(14) 0.025(4) 0.032(4) 0.046(4) -0.008(3) 0.015(3) -0.002(3) C(15) 0.087(9) 0.203(15) 0.052(7) -0.022(9) 0.003(6) 0.053(8) C(16) 0.144(11) 0.032(5) 0.067(7) 0.014(6) -0.014(7) 0.005(5) C(17) 0.081(8) 0.075(7) 0.071(7) 0.003(6) 0.038(6) -0.015(5) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2708(9) yes . 3_676 Ru(1) O(1) 2.081(4) yes . . Ru(1) O(2) 2.072(4) yes . 3_676 Ru(1) O(3) 2.068(4) yes . . Ru(1) O(4) 2.070(4) yes . 3_676 Ru(1) O(5) 2.310(5) yes . . F(1) C(4) 1.360(9) yes . . F(2) C(6) 1.375(9) yes . . F(3) C(11) 1.360(9) yes . . F(4) C(13) 1.378(8) yes . . O(1) C(1) 1.265(8) yes . . O(2) C(1) 1.261(8) yes . . O(3) C(8) 1.268(8) yes . . O(4) C(8) 1.267(9) yes . . O(5) C(15) 1.425(11) yes . . O(5) C(18) 1.544(17) yes . . O(5) C(19) 1.383(16) yes . . C(1) C(2) 1.488(9) yes . . C(2) C(3) 1.372(10) yes . . C(2) C(7) 1.398(10) yes . . C(3) C(4) 1.393(10) yes . . C(4) C(5) 1.347(11) yes . . C(5) C(6) 1.353(10) yes . . C(6) C(7) 1.404(10) yes . . C(8) C(9) 1.505(9) yes . . C(9) C(10) 1.384(10) yes . . C(9) C(14) 1.366(9) yes . . C(10) C(11) 1.393(9) yes . . C(11) C(12) 1.349(10) yes . . C(12) C(13) 1.360(10) yes . . C(13) C(14) 1.389(9) yes . . C(15) C(16) 1.459(14) yes . . C(16) C(17) 1.507(15) yes . . C(17) C(18) 1.438(18) yes . . C(17) C(19) 1.652(17) yes . . C(3) H(1) 0.950 no . . C(5) H(2) 0.950 no . . C(7) H(3) 0.950 no . . C(10) H(4) 0.950 no . . C(12) H(5) 0.950 no . . C(14) H(6) 0.950 no . . C(15) H(7) 0.990 no . . C(15) H(8) 0.990 no . . C(16) H(9) 0.990 no . . C(16) H(10) 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 89.57(12) yes 3_676 . . Ru(1) Ru(1) O(2) 89.77(12) yes 3_676 . 3_676 Ru(1) Ru(1) O(3) 90.05(12) yes 3_676 . . Ru(1) Ru(1) O(4) 89.54(12) yes 3_676 . 3_676 Ru(1) Ru(1) O(5) 177.00(13) yes 3_676 . . O(1) Ru(1) O(2) 178.98(16) yes . . 3_676 O(1) Ru(1) O(3) 91.21(16) yes . . . O(1) Ru(1) O(4) 89.17(16) yes . . 3_676 O(1) Ru(1) O(5) 91.00(17) yes . . . O(2) Ru(1) O(3) 88.01(16) yes 3_676 . . O(2) Ru(1) O(4) 91.60(16) yes 3_676 . 3_676 O(2) Ru(1) O(5) 89.71(16) yes 3_676 . . O(3) Ru(1) O(4) 179.44(16) yes . . 3_676 O(3) Ru(1) O(5) 92.88(17) yes . . . O(4) Ru(1) O(5) 87.52(17) yes 3_676 . . Ru(1) O(1) C(1) 117.2(4) yes . . . Ru(1) O(2) C(1) 117.6(4) yes 3_676 . . Ru(1) O(3) C(8) 117.1(4) yes . . . Ru(1) O(4) C(8) 117.5(4) yes 3_676 . . Ru(1) O(5) C(15) 121.6(6) yes . . . Ru(1) O(5) C(18) 111.7(7) yes . . . Ru(1) O(5) C(19) 126.4(6) yes . . . C(15) O(5) C(18) 102.5(8) yes . . . C(15) O(5) C(19) 110.6(8) yes . . . C(18) O(5) C(19) 41.2(10) yes . . . O(1) C(1) O(2) 125.6(6) yes . . . O(1) C(1) C(2) 115.8(6) yes . . . O(2) C(1) C(2) 118.5(6) yes . . . C(1) C(2) C(3) 122.0(6) yes . . . C(1) C(2) C(7) 117.8(6) yes . . . C(3) C(2) C(7) 120.1(6) yes . . . C(2) C(3) C(4) 118.7(7) yes . . . F(1) C(4) C(3) 117.9(7) yes . . . F(1) C(4) C(5) 118.5(6) yes . . . C(3) C(4) C(5) 123.6(7) yes . . . C(4) C(5) C(6) 116.6(7) yes . . . F(2) C(6) C(5) 119.4(6) yes . . . F(2) C(6) C(7) 116.6(7) yes . . . C(5) C(6) C(7) 124.0(7) yes . . . C(2) C(7) C(6) 117.0(7) yes . . . O(3) C(8) O(4) 125.8(6) yes . . . O(3) C(8) C(9) 116.2(6) yes . . . O(4) C(8) C(9) 118.0(6) yes . . . C(8) C(9) C(10) 120.7(6) yes . . . C(8) C(9) C(14) 117.6(6) yes . . . C(10) C(9) C(14) 121.7(6) yes . . . C(9) C(10) C(11) 116.9(6) yes . . . F(3) C(11) C(10) 117.4(6) yes . . . F(3) C(11) C(12) 118.9(6) yes . . . C(10) C(11) C(12) 123.7(7) yes . . . C(11) C(12) C(13) 116.7(6) yes . . . F(4) C(13) C(12) 118.3(6) yes . . . F(4) C(13) C(14) 118.1(6) yes . . . C(12) C(13) C(14) 123.6(7) yes . . . C(9) C(14) C(13) 117.3(7) yes . . . O(5) C(15) C(16) 109.6(9) yes . . . C(15) C(16) C(17) 106.3(8) yes . . . C(16) C(17) C(18) 103.9(10) yes . . . C(16) C(17) C(19) 101.4(9) yes . . . C(18) C(17) C(19) 38.6(10) yes . . . O(5) C(18) C(17) 104.7(11) yes . . . O(5) C(19) C(17) 101.9(10) yes . . . C(2) C(3) H(1) 120.512 no . . . C(4) C(3) H(1) 120.798 no . . . C(4) C(5) H(2) 121.741 no . . . C(6) C(5) H(2) 121.631 no . . . C(2) C(7) H(3) 121.647 no . . . C(6) C(7) H(3) 121.324 no . . . C(9) C(10) H(4) 121.332 no . . . C(11) C(10) H(4) 121.791 no . . . C(11) C(12) H(5) 121.536 no . . . C(13) C(12) H(5) 121.799 no . . . C(9) C(14) H(6) 121.295 no . . . C(13) C(14) H(6) 121.371 no . . . O(5) C(15) H(7) 109.526 no . . . O(5) C(15) H(8) 109.440 no . . . C(16) C(15) H(7) 110.802 no . . . C(16) C(15) H(8) 109.306 no . . . H(7) C(15) H(8) 108.167 no . . . C(15) C(16) H(9) 109.691 no . . . C(15) C(16) H(10) 111.228 no . . . C(17) C(16) H(9) 109.648 no . . . C(17) C(16) H(10) 111.030 no . . . H(9) C(16) H(10) 108.895 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) C(6) 3.544(9) no . . F(2) C(4) 3.562(9) no . . F(3) C(9) 3.599(8) no . . F(3) C(13) 3.554(8) no . . F(4) C(11) 3.565(9) no . . O(1) C(3) 2.784(8) no . . O(1) C(7) 3.566(8) no . . O(1) C(8) 3.575(8) no . . O(1) C(8) 3.520(8) no . 3_676 O(2) C(7) 2.769(8) no . . O(2) C(8) 3.599(8) no . . O(2) C(8) 3.490(8) no . 3_676 O(2) C(15) 3.408(12) no . 3_676 O(2) C(18) 3.599(17) no . 3_676 O(3) C(1) 3.478(8) no . 3_676 O(3) C(10) 2.776(8) no . . O(3) C(14) 3.574(8) no . . O(3) C(18) 3.078(16) no . . O(3) C(19) 3.466(15) no . . O(4) C(1) 3.489(8) no . 3_676 O(4) C(14) 2.738(8) no . . O(4) C(15) 3.313(11) no . 3_676 C(2) C(5) 2.799(9) no . . C(3) C(6) 2.725(10) no . . C(4) C(7) 2.742(11) no . . C(9) C(12) 2.770(9) no . . C(10) C(13) 2.733(9) no . . C(11) C(14) 2.734(10) no . . F(1) O(1) 3.569(6) no . 3_666 F(1) O(3) 3.579(6) no . 1_545 F(1) O(4) 3.287(6) no . 1_545 F(1) C(1) 3.377(8) no . 3_666 F(1) C(2) 3.391(7) no . 3_666 F(1) C(7) 3.578(9) no . 3_666 F(1) C(8) 3.041(7) no . 1_545 F(1) C(9) 3.026(7) no . 1_545 F(1) C(10) 3.496(8) no . 1_545 F(1) C(14) 3.423(8) no . 1_545 F(1) C(17) 3.403(11) no . 2_546 F(2) F(3) 2.971(6) no . 4_564 F(2) F(4) 3.574(6) no . 2_545 F(2) C(14) 3.366(8) no . 2_545 F(3) F(2) 2.971(6) no . 4_465 F(3) O(1) 3.525(6) no . 3_576 F(3) O(2) 3.459(6) no . 3_576 F(3) O(4) 3.507(6) no . 3_576 F(3) C(1) 3.209(7) no . 3_576 F(3) C(2) 3.475(7) no . 3_576 F(3) C(8) 3.267(7) no . 3_576 F(3) C(9) 3.424(7) no . 3_576 F(3) C(16) 3.522(10) no . 2_556 F(4) F(2) 3.574(6) no . 2_555 F(4) C(7) 3.312(9) no . 2_555 F(4) C(16) 3.533(10) no . 4_474 F(4) C(17) 3.433(11) no . 4_474 F(4) C(18) 3.554(17) no . 3_576 F(4) C(18) 3.366(18) no . 4_474 F(4) C(19) 3.111(15) no . 3_576 O(1) F(1) 3.569(6) no . 3_666 O(1) F(3) 3.525(6) no . 3_576 O(1) C(4) 3.578(8) no . 3_666 O(1) C(5) 3.248(8) no . 3_666 O(1) C(12) 3.352(8) no . 3_576 O(2) F(3) 3.459(6) no . 3_576 O(3) F(1) 3.579(6) no . 1_565 O(3) C(11) 3.539(8) no . 3_576 O(3) C(12) 3.259(8) no . 3_576 O(4) F(1) 3.287(6) no . 1_565 O(4) F(3) 3.507(6) no . 3_576 O(4) C(5) 3.434(8) no . 1_565 C(1) F(1) 3.377(8) no . 3_666 C(1) F(3) 3.209(7) no . 3_576 C(2) F(1) 3.391(7) no . 3_666 C(2) F(3) 3.475(7) no . 3_576 C(2) C(4) 3.352(9) no . 3_666 C(3) C(3) 3.417(10) no . 3_666 C(3) C(4) 3.392(10) no . 3_666 C(3) C(5) 3.575(10) no . 3_666 C(4) O(1) 3.578(8) no . 3_666 C(4) C(2) 3.352(9) no . 3_666 C(4) C(3) 3.392(10) no . 3_666 C(5) O(1) 3.248(8) no . 3_666 C(5) O(4) 3.434(8) no . 1_545 C(5) C(3) 3.575(10) no . 3_666 C(7) F(1) 3.578(9) no . 3_666 C(7) F(4) 3.312(9) no . 2_545 C(8) F(1) 3.041(7) no . 1_565 C(8) F(3) 3.267(7) no . 3_576 C(8) C(11) 3.455(9) no . 3_576 C(9) F(1) 3.026(7) no . 1_565 C(9) F(3) 3.424(7) no . 3_576 C(9) C(10) 3.476(9) no . 3_576 C(9) C(11) 3.298(9) no . 3_576 C(10) F(1) 3.496(8) no . 1_565 C(10) C(9) 3.476(9) no . 3_576 C(10) C(10) 3.397(9) no . 3_576 C(10) C(11) 3.475(9) no . 3_576 C(11) O(3) 3.539(8) no . 3_576 C(11) C(8) 3.455(9) no . 3_576 C(11) C(9) 3.298(9) no . 3_576 C(11) C(10) 3.475(9) no . 3_576 C(12) O(1) 3.352(8) no . 3_576 C(12) O(3) 3.259(8) no . 3_576 C(14) F(1) 3.423(8) no . 1_565 C(14) F(2) 3.366(8) no . 2_555 C(16) F(3) 3.522(10) no . 2_546 C(16) F(4) 3.533(10) no . 4_575 C(17) F(1) 3.403(11) no . 2_556 C(17) F(4) 3.433(11) no . 4_575 C(18) F(4) 3.554(17) no . 3_576 C(18) F(4) 3.366(18) no . 4_575 C(19) F(4) 3.111(15) no . 3_576 Ru(1) H(7) 3.2007 no . . F(1) H(1) 2.5446 no . . F(1) H(2) 2.5269 no . . F(2) H(2) 2.5558 no . . F(2) H(3) 2.5493 no . . F(3) H(4) 2.5512 no . . F(3) H(5) 2.5309 no . . F(4) H(5) 2.5474 no . . F(4) H(6) 2.5648 no . . O(1) H(1) 2.5225 no . . O(2) H(3) 2.4872 no . . O(2) H(7) 2.7871 no . 3_676 O(3) H(4) 2.5013 no . . O(4) H(6) 2.4242 no . . O(4) H(7) 3.0960 no . 3_676 O(4) H(8) 3.2105 no . 3_676 O(5) H(9) 3.0193 no . . O(5) H(10) 3.0161 no . . C(1) H(1) 2.6811 no . . C(1) H(3) 2.6402 no . . C(3) H(2) 3.2753 no . . C(3) H(3) 3.2656 no . . C(5) H(1) 3.2627 no . . C(5) H(3) 3.2840 no . . C(7) H(1) 3.2622 no . . C(7) H(2) 3.2931 no . . C(8) H(4) 2.6899 no . . C(8) H(6) 2.6100 no . . C(10) H(5) 3.2765 no . . C(10) H(6) 3.2632 no . . C(12) H(4) 3.2718 no . . C(12) H(6) 3.2757 no . . C(14) H(4) 3.2611 no . . C(14) H(5) 3.2825 no . . C(17) H(7) 3.0346 no . . C(17) H(8) 3.0497 no . . C(18) H(7) 2.8201 no . . C(18) H(8) 3.1200 no . . C(18) H(9) 2.8238 no . . C(18) H(10) 3.1136 no . . C(19) H(7) 3.0766 no . . C(19) H(8) 2.8285 no . . C(19) H(9) 3.2276 no . . C(19) H(10) 2.9786 no . . H(6) H(8) 3.3877 no . 3_676 H(7) H(9) 2.1443 no . . H(7) H(10) 2.6990 no . . H(8) H(9) 2.6606 no . . H(8) H(10) 2.1450 no . . F(1) H(6) 3.5990 no . 1_545 F(1) H(9) 3.3420 no . 4_464 F(2) H(4) 2.9848 no . 4_564 F(2) H(6) 3.0157 no . 2_545 F(3) H(8) 2.9985 no . 2_556 F(3) H(10) 2.7073 no . 2_556 F(4) H(3) 2.4039 no . 2_555 F(4) H(9) 2.9038 no . 4_474 O(1) H(2) 2.9589 no . 3_666 O(1) H(5) 2.5015 no . 3_576 O(3) H(5) 3.0783 no . 3_576 O(4) H(2) 2.6172 no . 1_565 O(5) H(2) 3.2996 no . 3_666 C(1) H(5) 3.0992 no . 3_576 C(2) H(5) 3.4436 no . 3_576 C(2) H(8) 3.5796 no . 4_464 C(3) H(5) 3.1133 no . 3_576 C(3) H(10) 3.4107 no . 4_464 C(4) H(1) 3.5549 no . 3_666 C(4) H(9) 3.3241 no . 4_464 C(4) H(10) 3.5348 no . 4_464 C(5) H(1) 3.3704 no . 3_666 C(5) H(7) 3.3287 no . 4_464 C(6) H(1) 3.3569 no . 3_666 C(6) H(6) 3.3854 no . 2_545 C(6) H(7) 3.4014 no . 4_464 C(6) H(8) 3.5499 no . 4_464 C(7) H(6) 3.1610 no . 2_545 C(7) H(8) 3.4391 no . 4_464 C(8) H(2) 3.3640 no . 1_565 C(10) H(10) 3.3742 no . 2_556 C(11) H(10) 2.8668 no . 2_556 C(12) H(1) 3.2157 no . 3_576 C(12) H(4) 3.5165 no . 3_576 C(12) H(9) 3.4025 no . 4_474 C(12) H(10) 3.3723 no . 2_556 C(13) H(3) 3.2388 no . 2_555 C(13) H(4) 3.4364 no . 3_576 C(13) H(9) 2.8444 no . 4_474 C(14) H(2) 3.4897 no . 1_565 C(14) H(3) 3.2364 no . 2_555 C(14) H(4) 3.5324 no . 3_576 C(14) H(9) 3.1463 no . 4_474 C(17) H(1) 3.5027 no . 2_556 C(19) H(5) 3.4441 no . 3_576 H(1) C(4) 3.5549 no . 3_666 H(1) C(5) 3.3704 no . 3_666 H(1) C(6) 3.3569 no . 3_666 H(1) C(12) 3.2157 no . 3_576 H(1) C(17) 3.5027 no . 2_546 H(1) H(5) 2.4478 no . 3_576 H(1) H(10) 3.5264 no . 4_464 H(2) O(1) 2.9589 no . 3_666 H(2) O(4) 2.6172 no . 1_545 H(2) O(5) 3.2996 no . 3_666 H(2) C(8) 3.3640 no . 1_545 H(2) C(14) 3.4897 no . 1_545 H(2) H(6) 2.9704 no . 1_545 H(2) H(7) 3.4826 no . 4_464 H(2) H(8) 3.0362 no . 3_666 H(3) F(4) 2.4039 no . 2_545 H(3) C(13) 3.2388 no . 2_545 H(3) C(14) 3.2364 no . 2_545 H(3) H(6) 2.6568 no . 2_545 H(4) F(2) 2.9848 no . 4_465 H(4) C(12) 3.5165 no . 3_576 H(4) C(13) 3.4364 no . 3_576 H(4) C(14) 3.5324 no . 3_576 H(4) H(10) 3.5504 no . 2_556 H(5) O(1) 2.5015 no . 3_576 H(5) O(3) 3.0783 no . 3_576 H(5) C(1) 3.0992 no . 3_576 H(5) C(2) 3.4436 no . 3_576 H(5) C(3) 3.1133 no . 3_576 H(5) C(19) 3.4441 no . 3_576 H(5) H(1) 2.4478 no . 3_576 H(5) H(10) 3.5521 no . 2_556 H(6) F(1) 3.5990 no . 1_565 H(6) F(2) 3.0157 no . 2_555 H(6) C(6) 3.3854 no . 2_555 H(6) C(7) 3.1610 no . 2_555 H(6) H(2) 2.9704 no . 1_565 H(6) H(3) 2.6568 no . 2_555 H(6) H(9) 3.3149 no . 4_474 H(7) C(5) 3.3287 no . 4_565 H(7) C(6) 3.4014 no . 4_565 H(7) H(2) 3.4826 no . 4_565 H(8) F(3) 2.9985 no . 2_546 H(8) C(2) 3.5796 no . 4_565 H(8) C(6) 3.5499 no . 4_565 H(8) C(7) 3.4391 no . 4_565 H(8) H(2) 3.0362 no . 3_666 H(9) F(1) 3.3420 no . 4_565 H(9) F(4) 2.9038 no . 4_575 H(9) C(4) 3.3241 no . 4_565 H(9) C(12) 3.4025 no . 4_575 H(9) C(13) 2.8444 no . 4_575 H(9) C(14) 3.1463 no . 4_575 H(9) H(6) 3.3149 no . 4_575 H(10) F(3) 2.7073 no . 2_546 H(10) C(3) 3.4107 no . 4_565 H(10) C(4) 3.5348 no . 4_565 H(10) C(10) 3.3742 no . 2_546 H(10) C(11) 2.8668 no . 2_546 H(10) C(12) 3.3723 no . 2_546 H(10) H(1) 3.5264 no . 4_565 H(10) H(4) 3.5504 no . 2_546 H(10) H(5) 3.5521 no . 2_546 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CIF_F5_CCDC766147.cif' data_Ru2-F5 _database_code_depnum_ccdc_archive 'CCDC 766147' #TrackingRef 'CIF_F5_CCDC766147.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H16 F20 O10 Ru2' _chemical_formula_moiety 'C36 H16 F20 O10 Ru2' _chemical_formula_weight 1190.62 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 10.838(4) _cell_length_b 11.755(4) _cell_length_c 15.517(5) _cell_angle_alpha 77.607(9) _cell_angle_beta 81.127(11) _cell_angle_gamma 86.496(10) _cell_volume 1907.0(11) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6202 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.49 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.470 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.137 _exptl_crystal_density_diffrn 2.073 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1160.00 _exptl_absorpt_coefficient_mu 0.950 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.714 _exptl_absorpt_correction_T_max 0.878 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 15600 _diffrn_reflns_av_R_equivalents 0.0259 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_max 0.955 _diffrn_measured_fraction_theta_full 0.955 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8337 _reflns_number_gt 6000 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0282 _refine_ls_wR_factor_ref 0.0605 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8337 _refine_ls_number_parameters 615 _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.980 _refine_diff_density_min -0.941 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 1.03457(2) 0.58833(2) 0.46083(2) 0.01166(7) Uani 1.0 2 d . . . Ru(2) Ru 0.60259(2) 0.02051(2) 0.97592(2) 0.01351(7) Uani 1.0 2 d . . . F(1) F 0.68192(15) 0.78560(15) 0.38668(12) 0.0202(5) Uani 1.0 2 d . . . F(2) F 0.47478(16) 0.83261(16) 0.31228(13) 0.0249(6) Uani 1.0 2 d . . . F(3) F 0.33247(16) 0.65818(16) 0.29648(13) 0.0250(6) Uani 1.0 2 d . . . F(4) F 0.40380(16) 0.43170(16) 0.35543(13) 0.0258(6) Uani 1.0 2 d . . . F(5) F 0.61195(16) 0.38018(15) 0.42753(13) 0.0239(6) Uani 1.0 2 d . . . F(6) F 1.09496(16) 0.75720(16) 0.67689(12) 0.0246(6) Uani 1.0 2 d . . . F(7) F 1.07501(18) 0.82670(18) 0.83125(13) 0.0325(7) Uani 1.0 2 d . . . F(8) F 0.90080(18) 0.7339(2) 0.97082(14) 0.0403(7) Uani 1.0 2 d . . . F(9) F 0.74015(19) 0.5779(3) 0.95159(14) 0.0480(8) Uani 1.0 2 d . . . F(10) F 0.75086(17) 0.51257(19) 0.79508(13) 0.0359(7) Uani 1.0 2 d . . . F(11) F 0.56362(16) 0.41298(16) 0.94106(12) 0.0226(6) Uani 1.0 2 d . . . F(12) F 0.50192(17) 0.63364(16) 0.86556(13) 0.0269(6) Uani 1.0 2 d . . . F(13) F 0.30361(18) 0.67733(16) 0.77485(14) 0.0311(6) Uani 1.0 2 d . . . F(14) F 0.16994(16) 0.49861(17) 0.75548(13) 0.0287(6) Uani 1.0 2 d . . . F(15) F 0.23404(15) 0.27791(16) 0.82592(13) 0.0242(6) Uani 1.0 2 d . . . F(16) F 0.72896(15) -0.00276(16) 1.24163(12) 0.0241(6) Uani 1.0 2 d . . . F(17) F 0.74307(17) 0.03224(17) 1.40495(13) 0.0298(6) Uani 1.0 2 d . . . F(18) F 0.54912(18) 0.13557(17) 1.49521(13) 0.0319(6) Uani 1.0 2 d . . . F(19) F 0.33957(17) 0.20706(16) 1.41885(13) 0.0290(6) Uani 1.0 2 d . . . F(20) F 0.32614(16) 0.18053(16) 1.25294(13) 0.0242(6) Uani 1.0 2 d . . . O(1) O 0.86113(17) 0.62823(18) 0.42131(14) 0.0159(6) Uani 1.0 2 d . . . O(2) O 0.79004(17) 0.45497(17) 0.50043(14) 0.0147(6) Uani 1.0 2 d . . . O(3) O 0.98228(18) 0.65544(18) 0.57429(13) 0.0156(6) Uani 1.0 2 d . . . O(4) O 0.91673(18) 0.47941(18) 0.65251(13) 0.0156(6) Uani 1.0 2 d . . . O(5) O 1.08671(18) 0.77963(18) 0.39771(14) 0.0175(6) Uani 1.0 2 d . . . O(6) O 0.55060(18) 0.18772(18) 0.91847(14) 0.0172(6) Uani 1.0 2 d . . . O(7) O 0.34762(17) 0.14851(17) 0.96699(14) 0.0164(6) Uani 1.0 2 d . . . O(8) O 0.61216(18) 0.07134(18) 1.09435(14) 0.0167(6) Uani 1.0 2 d . . . O(9) O 0.40970(18) 0.02971(18) 1.14245(14) 0.0168(6) Uani 1.0 2 d . . . O(10) O 0.80420(19) 0.0810(2) 0.92458(16) 0.0281(7) Uani 1.0 2 d . . . C(1) C 0.7792(3) 0.5519(3) 0.4480(2) 0.0145(8) Uani 1.0 2 d . . . C(2) C 0.6567(3) 0.5803(3) 0.41153(19) 0.0139(8) Uani 1.0 2 d . . . C(3) C 0.6167(3) 0.6945(3) 0.3801(2) 0.0156(8) Uani 1.0 2 d . . . C(4) C 0.5094(3) 0.7208(3) 0.3423(2) 0.0164(8) Uani 1.0 2 d . . . C(5) C 0.4372(3) 0.6329(3) 0.3339(2) 0.0182(9) Uani 1.0 2 d . . . C(6) C 0.4728(3) 0.5190(3) 0.3640(2) 0.0174(9) Uani 1.0 2 d . . . C(7) C 0.5814(3) 0.4939(3) 0.4022(2) 0.0169(8) Uani 1.0 2 d . . . C(8) C 0.9403(3) 0.5857(3) 0.6449(2) 0.0166(9) Uani 1.0 2 d . . . C(9) C 0.9233(3) 0.6314(3) 0.7297(2) 0.0163(8) Uani 1.0 2 d . . . C(10) C 1.0023(3) 0.7129(3) 0.7421(2) 0.0185(9) Uani 1.0 2 d . . . C(11) C 0.9950(3) 0.7491(3) 0.8214(3) 0.0241(10) Uani 1.0 2 d . . . C(12) C 0.9068(3) 0.7026(4) 0.8926(3) 0.0268(10) Uani 1.0 2 d . . . C(13) C 0.8261(3) 0.6230(4) 0.8820(3) 0.0293(11) Uani 1.0 2 d . . . C(14) C 0.8344(3) 0.5881(3) 0.8024(3) 0.0238(10) Uani 1.0 2 d . . . C(15) C 0.9856(3) 0.8667(3) 0.3952(3) 0.0323(11) Uani 1.0 2 d . . . C(16) C 1.0495(4) 0.9850(3) 0.3700(3) 0.0407(13) Uani 1.0 2 d . . . C(17) C 1.1852(3) 0.9556(3) 0.3873(3) 0.0264(10) Uani 1.0 2 d . . . C(18) C 1.1798(3) 0.8278(3) 0.4365(3) 0.0210(9) Uani 1.0 2 d . . . C(19) C 0.4352(3) 0.2140(3) 0.9276(2) 0.0163(9) Uani 1.0 2 d . . . C(20) C 0.4001(3) 0.3379(3) 0.8861(2) 0.0153(8) Uani 1.0 2 d . . . C(21) C 0.4674(3) 0.4310(3) 0.8940(2) 0.0165(8) Uani 1.0 2 d . . . C(22) C 0.4358(3) 0.5449(3) 0.8569(2) 0.0192(9) Uani 1.0 2 d . . . C(23) C 0.3347(3) 0.5675(3) 0.8116(2) 0.0211(9) Uani 1.0 2 d . . . C(24) C 0.2655(3) 0.4769(3) 0.8024(3) 0.0198(9) Uani 1.0 2 d . . . C(25) C 0.2993(3) 0.3638(3) 0.8395(2) 0.0178(9) Uani 1.0 2 d . . . C(26) C 0.5150(3) 0.0620(3) 1.1517(2) 0.0180(9) Uani 1.0 2 d . . . C(27) C 0.5267(3) 0.0880(3) 1.2407(2) 0.0167(8) Uani 1.0 2 d . . . C(28) C 0.6331(3) 0.0539(3) 1.2817(3) 0.0194(9) Uani 1.0 2 d . . . C(29) C 0.6418(3) 0.0698(3) 1.3651(3) 0.0211(9) Uani 1.0 2 d . . . C(30) C 0.5416(4) 0.1219(3) 1.4118(3) 0.0233(10) Uani 1.0 2 d . . . C(31) C 0.4355(3) 0.1578(3) 1.3732(3) 0.0220(9) Uani 1.0 2 d . . . C(32) C 0.4296(3) 0.1418(3) 1.2890(3) 0.0192(9) Uani 1.0 2 d . . . C(33) C 0.9061(7) 0.0419(7) 0.9669(5) 0.0225(19) Uiso 0.439(5) 2 d . . . C(34) C 1.0223(7) 0.0965(7) 0.8977(5) 0.0207(18) Uiso 0.439(5) 2 d . . . C(35) C 0.9599(5) 0.2009(6) 0.8363(4) 0.0790(17) Uiso 1.0 2 d . . . C(36) C 0.9000(8) 0.2704(8) 0.8820(6) 0.053(3) Uiso 0.563(5) 2 d . . . C(37) C 0.8284(7) 0.1847(7) 0.8463(5) 0.0229(19) Uiso 0.439(5) 2 d . . . C(38) C 0.8344(6) 0.1888(7) 0.9648(5) 0.0366(19) Uiso 0.563(5) 2 d . . . C(39) C 0.8512(7) 0.1018(7) 0.8351(5) 0.0403(19) Uiso 0.563(5) 2 d . . . H(1) H 0.9352 0.8598 0.3517 0.0378 Uiso 1.0 2 calc R . . H(2) H 0.9353 0.8583 0.4519 0.0379 Uiso 1.0 2 calc R . . H(3) H 1.0471 1.0196 0.3090 0.0492 Uiso 1.0 2 calc R . . H(4) H 1.0102 1.0363 0.4063 0.0492 Uiso 1.0 2 calc R . . H(5) H 1.2410 0.9643 0.3329 0.0318 Uiso 1.0 2 calc R . . H(6) H 1.2101 1.0034 0.4233 0.0319 Uiso 1.0 2 calc R . . H(7) H 1.1550 0.8219 0.4987 0.0256 Uiso 1.0 2 calc R . . H(8) H 1.2586 0.7890 0.4266 0.0255 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.01045(12) 0.01108(13) 0.01316(13) -0.00076(9) -0.00193(9) -0.00160(10) Ru(2) 0.00980(12) 0.01248(13) 0.01726(14) -0.00139(9) -0.00210(10) -0.00051(10) F(1) 0.0166(10) 0.0135(10) 0.0317(12) -0.0021(8) -0.0070(8) -0.0046(9) F(2) 0.0195(10) 0.0160(10) 0.0367(12) 0.0007(8) -0.0089(9) 0.0033(9) F(3) 0.0193(10) 0.0262(12) 0.0307(12) 0.0000(8) -0.0136(9) -0.0019(9) F(4) 0.0226(10) 0.0187(11) 0.0392(13) -0.0055(8) -0.0142(9) -0.0044(9) F(5) 0.0238(10) 0.0105(10) 0.0381(12) -0.0017(8) -0.0129(9) -0.0006(9) F(6) 0.0272(11) 0.0233(11) 0.0226(11) -0.0081(9) -0.0019(9) -0.0027(9) F(7) 0.0352(12) 0.0339(13) 0.0348(13) -0.0110(10) -0.0069(10) -0.0166(11) F(8) 0.0341(12) 0.0648(17) 0.0302(13) -0.0088(12) 0.0012(10) -0.0299(13) F(9) 0.0377(13) 0.080(2) 0.0307(13) -0.0287(13) 0.0145(11) -0.0280(13) F(10) 0.0284(12) 0.0550(16) 0.0290(12) -0.0223(11) 0.0074(10) -0.0212(11) F(11) 0.0223(10) 0.0231(11) 0.0239(11) -0.0023(8) -0.0103(8) -0.0028(9) F(12) 0.0338(12) 0.0145(11) 0.0328(12) -0.0065(9) -0.0080(9) -0.0017(9) F(13) 0.0348(12) 0.0154(11) 0.0410(13) 0.0046(9) -0.0127(10) 0.0025(10) F(14) 0.0215(11) 0.0273(12) 0.0376(13) 0.0058(9) -0.0145(9) -0.0018(10) F(15) 0.0182(10) 0.0197(11) 0.0356(12) -0.0033(8) -0.0112(9) -0.0020(9) F(16) 0.0171(10) 0.0263(11) 0.0290(11) 0.0027(8) -0.0050(8) -0.0060(9) F(17) 0.0281(11) 0.0321(13) 0.0313(12) -0.0024(9) -0.0160(9) -0.0025(10) F(18) 0.0453(13) 0.0307(13) 0.0216(11) -0.0086(10) -0.0074(10) -0.0059(10) F(19) 0.0308(12) 0.0244(12) 0.0314(12) -0.0008(9) 0.0020(9) -0.0097(10) F(20) 0.0212(10) 0.0208(11) 0.0294(12) 0.0043(8) -0.0063(9) -0.0022(9) O(1) 0.0109(11) 0.0163(12) 0.0203(12) -0.0016(9) -0.0042(9) -0.0013(10) O(2) 0.0121(11) 0.0141(12) 0.0169(12) -0.0007(9) -0.0032(9) -0.0005(9) O(3) 0.0177(11) 0.0137(12) 0.0147(12) -0.0023(9) -0.0012(9) -0.0014(9) O(4) 0.0155(11) 0.0140(12) 0.0175(12) -0.0019(9) -0.0007(9) -0.0043(10) O(5) 0.0152(11) 0.0120(12) 0.0256(13) -0.0015(9) -0.0061(10) -0.0017(10) O(6) 0.0113(11) 0.0155(12) 0.0228(13) 0.0000(9) -0.0018(9) -0.0003(10) O(7) 0.0111(11) 0.0130(12) 0.0226(12) -0.0024(9) -0.0019(9) 0.0021(10) O(8) 0.0134(11) 0.0176(12) 0.0184(12) -0.0035(9) -0.0018(9) -0.0015(10) O(9) 0.0141(11) 0.0189(12) 0.0174(12) -0.0022(9) -0.0037(9) -0.0025(10) O(10) 0.0126(12) 0.0272(14) 0.0380(16) -0.0070(10) -0.0023(11) 0.0081(12) C(1) 0.0138(16) 0.0162(17) 0.0132(16) 0.0008(13) 0.0002(12) -0.0045(13) C(2) 0.0113(15) 0.0161(17) 0.0142(16) -0.0010(12) -0.0020(12) -0.0029(13) C(3) 0.0119(15) 0.0172(17) 0.0168(17) -0.0030(13) -0.0012(13) -0.0015(13) C(4) 0.0165(16) 0.0119(16) 0.0180(17) 0.0006(13) -0.0008(13) 0.0017(13) C(5) 0.0134(16) 0.0241(19) 0.0170(17) 0.0028(13) -0.0050(13) -0.0028(14) C(6) 0.0178(16) 0.0178(17) 0.0175(17) -0.0057(13) -0.0024(13) -0.0044(14) C(7) 0.0175(16) 0.0125(16) 0.0188(17) 0.0021(13) -0.0019(13) -0.0005(13) C(8) 0.0099(15) 0.0191(17) 0.0219(18) 0.0037(13) -0.0052(13) -0.0059(14) C(9) 0.0122(15) 0.0182(17) 0.0192(17) 0.0010(13) -0.0031(13) -0.0055(14) C(10) 0.0196(17) 0.0170(17) 0.0184(17) 0.0037(13) -0.0034(14) -0.0031(14) C(11) 0.0223(18) 0.0237(19) 0.031(2) 0.0004(15) -0.0094(15) -0.0138(16) C(12) 0.0234(18) 0.040(3) 0.0217(19) -0.0014(16) -0.0008(15) -0.0182(17) C(13) 0.0198(18) 0.047(3) 0.0212(19) -0.0072(17) 0.0059(15) -0.0128(18) C(14) 0.0214(18) 0.028(2) 0.0256(19) -0.0049(15) -0.0053(15) -0.0119(16) C(15) 0.0188(18) 0.0188(19) 0.057(3) 0.0043(15) -0.0126(18) 0.0010(18) C(16) 0.036(3) 0.017(2) 0.070(4) -0.0009(17) -0.018(2) -0.003(2) C(17) 0.0273(19) 0.0177(19) 0.035(3) -0.0069(15) -0.0078(16) -0.0031(16) C(18) 0.0171(17) 0.0217(18) 0.0250(19) -0.0054(14) -0.0056(14) -0.0035(15) C(19) 0.0193(17) 0.0190(17) 0.0126(16) -0.0038(13) -0.0026(13) -0.0067(14) C(20) 0.0147(16) 0.0158(17) 0.0140(16) 0.0007(13) 0.0001(13) -0.0020(13) C(21) 0.0143(16) 0.0198(18) 0.0140(16) -0.0014(13) -0.0011(13) -0.0006(13) C(22) 0.0223(17) 0.0158(17) 0.0190(18) -0.0029(14) 0.0011(14) -0.0043(14) C(23) 0.0269(19) 0.0153(17) 0.0187(18) 0.0057(14) -0.0029(14) -0.0000(14) C(24) 0.0143(16) 0.0214(18) 0.0230(18) 0.0050(13) -0.0067(13) -0.0020(15) C(25) 0.0140(16) 0.0193(18) 0.0204(17) -0.0011(13) -0.0018(13) -0.0050(14) C(26) 0.0233(18) 0.0079(15) 0.0220(18) 0.0023(13) -0.0057(14) -0.0002(13) C(27) 0.0169(16) 0.0139(16) 0.0185(17) -0.0042(13) -0.0031(13) 0.0000(13) C(28) 0.0187(17) 0.0146(17) 0.0228(18) -0.0026(13) 0.0004(14) -0.0008(14) C(29) 0.0212(17) 0.0156(17) 0.0272(19) -0.0053(14) -0.0111(15) 0.0009(15) C(30) 0.036(2) 0.0180(18) 0.0163(18) -0.0081(15) -0.0050(15) -0.0025(14) C(31) 0.0268(19) 0.0136(17) 0.0240(19) -0.0043(14) 0.0016(15) -0.0034(14) C(32) 0.0176(17) 0.0129(16) 0.0261(19) -0.0020(13) -0.0057(14) 0.0007(14) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2754(7) yes . 2_766 Ru(1) O(1) 2.063(2) yes . . Ru(1) O(2) 2.083(2) yes . 2_766 Ru(1) O(3) 2.068(3) yes . . Ru(1) O(4) 2.066(3) yes . 2_766 Ru(1) O(5) 2.318(3) yes . . Ru(2) Ru(2) 2.2804(8) yes . 2_657 Ru(2) O(6) 2.060(2) yes . . Ru(2) O(7) 2.070(2) yes . 2_657 Ru(2) O(8) 2.069(3) yes . . Ru(2) O(9) 2.071(3) yes . 2_657 Ru(2) O(10) 2.308(3) yes . . F(1) C(3) 1.348(4) yes . . F(2) C(4) 1.347(4) yes . . F(3) C(5) 1.343(4) yes . . F(4) C(6) 1.346(4) yes . . F(5) C(7) 1.346(4) yes . . F(6) C(10) 1.352(4) yes . . F(7) C(11) 1.344(5) yes . . F(8) C(12) 1.334(5) yes . . F(9) C(13) 1.350(4) yes . . F(10) C(14) 1.340(5) yes . . F(11) C(21) 1.344(4) yes . . F(12) C(22) 1.342(4) yes . . F(13) C(23) 1.341(4) yes . . F(14) C(24) 1.337(4) yes . . F(15) C(25) 1.337(4) yes . . F(16) C(28) 1.343(4) yes . . F(17) C(29) 1.347(4) yes . . F(18) C(30) 1.353(5) yes . . F(19) C(31) 1.339(4) yes . . F(20) C(32) 1.342(4) yes . . O(1) C(1) 1.260(4) yes . . O(2) C(1) 1.261(4) yes . . O(3) C(8) 1.259(4) yes . . O(4) C(8) 1.267(4) yes . . O(5) C(15) 1.453(4) yes . . O(5) C(18) 1.450(5) yes . . O(6) C(19) 1.263(4) yes . . O(7) C(19) 1.255(4) yes . . O(8) C(26) 1.263(4) yes . . O(9) C(26) 1.262(4) yes . . O(10) C(33) 1.376(8) yes . . O(10) C(37) 1.528(8) yes . . O(10) C(38) 1.598(9) yes . . O(10) C(39) 1.377(8) yes . . C(1) C(2) 1.514(5) yes . . C(2) C(3) 1.393(5) yes . . C(2) C(7) 1.386(5) yes . . C(3) C(4) 1.371(5) yes . . C(4) C(5) 1.373(5) yes . . C(5) C(6) 1.373(5) yes . . C(6) C(7) 1.386(5) yes . . C(8) C(9) 1.507(5) yes . . C(9) C(10) 1.386(5) yes . . C(9) C(14) 1.392(4) yes . . C(10) C(11) 1.375(6) yes . . C(11) C(12) 1.381(5) yes . . C(12) C(13) 1.370(6) yes . . C(13) C(14) 1.370(6) yes . . C(15) C(16) 1.539(5) yes . . C(16) C(17) 1.541(5) yes . . C(17) C(18) 1.532(5) yes . . C(19) C(20) 1.512(5) yes . . C(20) C(21) 1.388(5) yes . . C(20) C(25) 1.386(5) yes . . C(21) C(22) 1.384(5) yes . . C(22) C(23) 1.374(5) yes . . C(23) C(24) 1.384(5) yes . . C(24) C(25) 1.382(5) yes . . C(26) C(27) 1.502(5) yes . . C(27) C(28) 1.398(5) yes . . C(27) C(32) 1.396(5) yes . . C(28) C(29) 1.365(6) yes . . C(29) C(30) 1.395(5) yes . . C(30) C(31) 1.381(5) yes . . C(31) C(32) 1.371(6) yes . . C(33) C(34) 1.593(10) yes . . C(33) C(38) 1.846(11) yes . . C(34) C(35) 1.570(9) yes . . C(35) C(36) 1.279(11) yes . . C(35) C(37) 1.429(10) yes . . C(35) C(39) 1.711(10) yes . . C(36) C(37) 1.547(13) yes . . C(36) C(38) 1.533(10) yes . . C(37) C(38) 1.860(12) yes . . C(15) H(1) 0.950 no . . C(15) H(2) 0.950 no . . C(16) H(3) 0.950 no . . C(16) H(4) 0.950 no . . C(17) H(5) 0.950 no . . C(17) H(6) 0.950 no . . C(18) H(7) 0.950 no . . C(18) H(8) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 89.75(6) yes 2_766 . . Ru(1) Ru(1) O(2) 89.62(6) yes 2_766 . 2_766 Ru(1) Ru(1) O(3) 89.10(6) yes 2_766 . . Ru(1) Ru(1) O(4) 90.39(6) yes 2_766 . 2_766 Ru(1) Ru(1) O(5) 171.44(6) yes 2_766 . . O(1) Ru(1) O(2) 178.82(9) yes . . 2_766 O(1) Ru(1) O(3) 91.81(9) yes . . . O(1) Ru(1) O(4) 87.21(9) yes . . 2_766 O(1) Ru(1) O(5) 87.76(8) yes . . . O(2) Ru(1) O(3) 89.18(9) yes 2_766 . . O(2) Ru(1) O(4) 91.79(9) yes 2_766 . 2_766 O(2) Ru(1) O(5) 93.01(8) yes 2_766 . . O(3) Ru(1) O(4) 178.90(8) yes . . 2_766 O(3) Ru(1) O(5) 82.79(8) yes . . . O(4) Ru(1) O(5) 97.67(8) yes 2_766 . . Ru(2) Ru(2) O(6) 89.55(6) yes 2_657 . . Ru(2) Ru(2) O(7) 89.73(6) yes 2_657 . 2_657 Ru(2) Ru(2) O(8) 89.30(6) yes 2_657 . . Ru(2) Ru(2) O(9) 89.97(6) yes 2_657 . 2_657 Ru(2) Ru(2) O(10) 174.40(6) yes 2_657 . . O(6) Ru(2) O(7) 179.08(9) yes . . 2_657 O(6) Ru(2) O(8) 90.58(9) yes . . . O(6) Ru(2) O(9) 89.03(9) yes . . 2_657 O(6) Ru(2) O(10) 85.03(8) yes . . . O(7) Ru(2) O(8) 89.99(9) yes 2_657 . . O(7) Ru(2) O(9) 90.39(9) yes 2_657 . 2_657 O(7) Ru(2) O(10) 95.70(8) yes 2_657 . . O(8) Ru(2) O(9) 179.18(8) yes . . 2_657 O(8) Ru(2) O(10) 89.32(9) yes . . . O(9) Ru(2) O(10) 91.37(9) yes 2_657 . . Ru(1) O(1) C(1) 117.38(18) yes . . . Ru(1) O(2) C(1) 116.44(18) yes 2_766 . . Ru(1) O(3) C(8) 117.5(3) yes . . . Ru(1) O(4) C(8) 116.15(18) yes 2_766 . . Ru(1) O(5) C(15) 117.09(17) yes . . . Ru(1) O(5) C(18) 116.18(16) yes . . . C(15) O(5) C(18) 103.9(3) yes . . . Ru(2) O(6) C(19) 117.07(18) yes . . . Ru(2) O(7) C(19) 116.57(18) yes 2_657 . . Ru(2) O(8) C(26) 117.5(3) yes . . . Ru(2) O(9) C(26) 116.8(2) yes 2_657 . . Ru(2) O(10) C(33) 124.8(3) yes . . . Ru(2) O(10) C(37) 119.7(3) yes . . . Ru(2) O(10) C(38) 111.5(3) yes . . . Ru(2) O(10) C(39) 121.5(4) yes . . . C(33) O(10) C(37) 114.8(5) yes . . . C(33) O(10) C(38) 76.3(5) yes . . . C(33) O(10) C(39) 104.4(5) yes . . . C(37) O(10) C(38) 73.0(5) yes . . . C(37) O(10) C(39) 41.3(5) yes . . . C(38) O(10) C(39) 108.8(5) yes . . . O(1) C(1) O(2) 126.7(3) yes . . . O(1) C(1) C(2) 115.8(3) yes . . . O(2) C(1) C(2) 117.5(3) yes . . . C(1) C(2) C(3) 122.1(3) yes . . . C(1) C(2) C(7) 121.9(3) yes . . . C(3) C(2) C(7) 115.9(3) yes . . . F(1) C(3) C(2) 121.0(3) yes . . . F(1) C(3) C(4) 116.5(3) yes . . . C(2) C(3) C(4) 122.5(3) yes . . . F(2) C(4) C(3) 120.5(3) yes . . . F(2) C(4) C(5) 119.5(3) yes . . . C(3) C(4) C(5) 120.0(3) yes . . . F(3) C(5) C(4) 120.2(3) yes . . . F(3) C(5) C(6) 120.1(3) yes . . . C(4) C(5) C(6) 119.6(3) yes . . . F(4) C(6) C(5) 120.4(3) yes . . . F(4) C(6) C(7) 119.9(3) yes . . . C(5) C(6) C(7) 119.7(3) yes . . . F(5) C(7) C(2) 121.5(3) yes . . . F(5) C(7) C(6) 116.1(3) yes . . . C(2) C(7) C(6) 122.3(3) yes . . . O(3) C(8) O(4) 126.6(4) yes . . . O(3) C(8) C(9) 116.6(3) yes . . . O(4) C(8) C(9) 116.7(3) yes . . . C(8) C(9) C(10) 121.5(3) yes . . . C(8) C(9) C(14) 122.3(3) yes . . . C(10) C(9) C(14) 116.0(4) yes . . . F(6) C(10) C(9) 120.8(3) yes . . . F(6) C(10) C(11) 116.6(3) yes . . . C(9) C(10) C(11) 122.6(3) yes . . . F(7) C(11) C(10) 120.6(3) yes . . . F(7) C(11) C(12) 119.6(4) yes . . . C(10) C(11) C(12) 119.7(4) yes . . . F(8) C(12) C(11) 120.6(4) yes . . . F(8) C(12) C(13) 120.3(3) yes . . . C(11) C(12) C(13) 119.2(4) yes . . . F(9) C(13) C(12) 119.0(4) yes . . . F(9) C(13) C(14) 120.6(4) yes . . . C(12) C(13) C(14) 120.4(3) yes . . . F(10) C(14) C(9) 120.0(4) yes . . . F(10) C(14) C(13) 117.9(3) yes . . . C(9) C(14) C(13) 122.1(4) yes . . . O(5) C(15) C(16) 105.4(3) yes . . . C(15) C(16) C(17) 104.5(3) yes . . . C(16) C(17) C(18) 103.0(3) yes . . . O(5) C(18) C(17) 103.9(3) yes . . . O(6) C(19) O(7) 127.1(3) yes . . . O(6) C(19) C(20) 115.9(3) yes . . . O(7) C(19) C(20) 117.1(3) yes . . . C(19) C(20) C(21) 121.1(3) yes . . . C(19) C(20) C(25) 121.7(3) yes . . . C(21) C(20) C(25) 117.1(3) yes . . . F(11) C(21) C(20) 120.5(3) yes . . . F(11) C(21) C(22) 117.7(3) yes . . . C(20) C(21) C(22) 121.8(3) yes . . . F(12) C(22) C(21) 120.8(3) yes . . . F(12) C(22) C(23) 119.6(3) yes . . . C(21) C(22) C(23) 119.6(4) yes . . . F(13) C(23) C(22) 120.2(3) yes . . . F(13) C(23) C(24) 119.5(3) yes . . . C(22) C(23) C(24) 120.3(3) yes . . . F(14) C(24) C(23) 120.2(3) yes . . . F(14) C(24) C(25) 120.7(3) yes . . . C(23) C(24) C(25) 119.1(3) yes . . . F(15) C(25) C(20) 120.1(3) yes . . . F(15) C(25) C(24) 117.6(3) yes . . . C(20) C(25) C(24) 122.2(4) yes . . . O(8) C(26) O(9) 126.4(4) yes . . . O(8) C(26) C(27) 116.9(3) yes . . . O(9) C(26) C(27) 116.7(3) yes . . . C(26) C(27) C(28) 121.7(3) yes . . . C(26) C(27) C(32) 121.9(3) yes . . . C(28) C(27) C(32) 116.4(4) yes . . . F(16) C(28) C(27) 120.4(3) yes . . . F(16) C(28) C(29) 117.1(3) yes . . . C(27) C(28) C(29) 122.4(3) yes . . . F(17) C(29) C(28) 121.5(3) yes . . . F(17) C(29) C(30) 119.1(4) yes . . . C(28) C(29) C(30) 119.4(3) yes . . . F(18) C(30) C(29) 119.4(3) yes . . . F(18) C(30) C(31) 120.6(3) yes . . . C(29) C(30) C(31) 119.9(4) yes . . . F(19) C(31) C(30) 119.4(4) yes . . . F(19) C(31) C(32) 121.1(3) yes . . . C(30) C(31) C(32) 119.5(3) yes . . . F(20) C(32) C(27) 119.9(3) yes . . . F(20) C(32) C(31) 117.6(3) yes . . . C(27) C(32) C(31) 122.4(3) yes . . . O(10) C(33) C(34) 104.3(6) yes . . . O(10) C(33) C(38) 57.3(4) yes . . . C(34) C(33) C(38) 90.2(5) yes . . . C(33) C(34) C(35) 102.4(5) yes . . . C(34) C(35) C(36) 111.1(6) yes . . . C(34) C(35) C(37) 109.7(5) yes . . . C(34) C(35) C(39) 84.7(5) yes . . . C(36) C(35) C(37) 69.4(6) yes . . . C(36) C(35) C(39) 103.8(6) yes . . . C(37) C(35) C(39) 37.1(5) yes . . . C(35) C(36) C(37) 59.9(6) yes . . . C(35) C(36) C(38) 103.7(7) yes . . . C(37) C(36) C(38) 74.3(6) yes . . . O(10) C(37) C(35) 104.3(6) yes . . . O(10) C(37) C(36) 104.5(6) yes . . . O(10) C(37) C(38) 55.2(4) yes . . . C(35) C(37) C(36) 50.7(5) yes . . . C(35) C(37) C(38) 83.6(6) yes . . . C(36) C(37) C(38) 52.5(5) yes . . . O(10) C(38) C(33) 46.4(4) yes . . . O(10) C(38) C(36) 101.9(6) yes . . . O(10) C(38) C(37) 51.8(4) yes . . . C(33) C(38) C(36) 107.3(6) yes . . . C(33) C(38) C(37) 82.7(5) yes . . . C(36) C(38) C(37) 53.2(5) yes . . . O(10) C(39) C(35) 97.7(6) yes . . . O(5) C(15) H(1) 110.487 no . . . O(5) C(15) H(2) 110.473 no . . . C(16) C(15) H(1) 110.492 no . . . C(16) C(15) H(2) 110.480 no . . . H(1) C(15) H(2) 109.455 no . . . C(15) C(16) H(3) 110.705 no . . . C(15) C(16) H(4) 110.709 no . . . C(17) C(16) H(3) 110.736 no . . . C(17) C(16) H(4) 110.695 no . . . H(3) C(16) H(4) 109.460 no . . . C(16) C(17) H(5) 111.040 no . . . C(16) C(17) H(6) 111.075 no . . . C(18) C(17) H(5) 111.055 no . . . C(18) C(17) H(6) 111.053 no . . . H(5) C(17) H(6) 109.468 no . . . O(5) C(18) H(7) 110.863 no . . . O(5) C(18) H(8) 110.853 no . . . C(17) C(18) H(7) 110.849 no . . . C(17) C(18) H(8) 110.859 no . . . H(7) C(18) H(8) 109.459 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) F(2) 2.656(3) no . . F(1) O(1) 2.634(3) no . . F(1) C(1) 2.898(4) no . . F(1) C(5) 3.579(4) no . . F(1) C(15) 3.511(4) no . . F(2) F(3) 2.713(3) no . . F(3) F(4) 2.728(3) no . . F(4) F(5) 2.651(3) no . . F(5) O(2) 2.662(3) no . . F(5) C(1) 2.892(4) no . . F(5) C(5) 3.582(4) no . . F(6) F(7) 2.666(3) no . . F(6) O(3) 2.656(4) no . . F(6) C(8) 2.868(4) no . . F(6) C(12) 3.592(4) no . . F(7) F(8) 2.724(3) no . . F(7) C(13) 3.599(5) no . . F(8) F(9) 2.696(4) no . . F(8) C(14) 3.596(5) no . . F(9) F(10) 2.684(4) no . . F(10) O(4) 2.708(3) no . . F(10) C(8) 2.875(4) no . . F(10) C(10) 3.593(4) no . . F(10) C(12) 3.582(5) no . . F(11) F(12) 2.697(3) no . . F(11) O(6) 2.759(3) no . . F(11) C(19) 2.855(4) no . . F(11) C(23) 3.593(4) no . . F(12) F(13) 2.712(3) no . . F(13) F(14) 2.717(3) no . . F(14) F(15) 2.684(3) no . . F(15) F(16) 3.590(3) no . 2_657 F(15) O(7) 2.792(3) no . . F(15) C(19) 2.856(4) no . . F(15) C(21) 3.598(4) no . . F(15) C(23) 3.589(4) no . . F(16) F(17) 2.681(3) no . . F(16) O(8) 2.736(3) no . . F(16) C(26) 2.869(4) no . . F(16) C(30) 3.590(4) no . . F(17) F(18) 2.714(3) no . . F(18) F(19) 2.727(3) no . . F(19) F(20) 2.685(3) no . . F(20) O(9) 2.744(4) no . . F(20) C(26) 2.863(4) no . . F(20) C(30) 3.586(5) no . . O(1) C(3) 2.844(4) no . . O(1) C(7) 3.583(4) no . . O(1) C(8) 3.431(4) no . 2_766 O(1) C(15) 3.106(5) no . . O(2) C(7) 2.878(4) no . . O(2) C(8) 3.598(5) no . . O(2) C(8) 3.481(4) no . 2_766 O(2) C(18) 3.268(4) no . 2_766 O(3) C(1) 3.584(5) no . . O(3) C(1) 3.473(4) no . 2_766 O(3) C(10) 2.870(5) no . . O(3) C(14) 3.596(4) no . . O(3) C(15) 3.303(4) no . . O(3) C(18) 3.243(4) no . . O(4) C(1) 3.455(4) no . 2_766 O(4) C(10) 3.560(5) no . . O(4) C(14) 2.888(5) no . . O(6) C(21) 2.908(4) no . . O(6) C(25) 3.530(4) no . . O(6) C(26) 3.574(4) no . . O(6) C(26) 3.489(5) no . 2_657 O(6) C(37) 3.047(8) no . . O(6) C(38) 3.266(8) no . . O(6) C(39) 3.488(8) no . . O(7) C(21) 3.529(4) no . . O(7) C(25) 2.933(4) no . . O(7) C(26) 3.559(4) no . . O(7) C(26) 3.520(4) no . 2_657 O(7) C(33) 3.539(8) no . 2_657 O(8) C(19) 3.530(4) no . . O(8) C(19) 3.519(5) no . 2_657 O(8) C(28) 2.913(5) no . . O(8) C(32) 3.571(4) no . . O(8) C(33) 3.521(8) no . . O(8) C(38) 3.078(7) no . . O(9) C(19) 3.546(4) no . . O(9) C(19) 3.520(4) no . 2_657 O(9) C(28) 3.546(5) no . . O(9) C(32) 2.902(5) no . . O(9) C(39) 3.241(8) no . 2_657 C(2) C(5) 2.806(5) no . . C(3) C(6) 2.736(5) no . . C(4) C(7) 2.737(5) no . . C(9) C(12) 2.805(6) no . . C(10) C(13) 2.730(5) no . . C(11) C(14) 2.738(6) no . . C(20) C(23) 2.793(5) no . . C(21) C(24) 2.755(5) no . . C(22) C(25) 2.748(5) no . . C(27) C(30) 2.799(5) no . . C(28) C(31) 2.754(5) no . . C(29) C(32) 2.752(5) no . . F(1) F(15) 3.509(3) no . 2_666 F(1) F(16) 2.985(3) no . 1_564 F(1) F(17) 3.094(3) no . 1_564 F(1) F(18) 3.085(3) no . 2_667 F(1) F(19) 3.010(3) no . 2_667 F(1) C(28) 3.277(4) no . 1_564 F(1) C(29) 3.294(4) no . 1_564 F(2) F(16) 3.368(3) no . 1_564 F(2) F(18) 3.059(3) no . 2_667 F(2) O(9) 3.250(3) no . 1_564 F(2) C(17) 3.512(4) no . 1_455 F(2) C(18) 3.466(4) no . 1_455 F(2) C(26) 3.255(4) no . 1_564 F(2) C(27) 3.024(4) no . 1_564 F(2) C(28) 3.115(4) no . 1_564 F(2) C(32) 3.585(4) no . 1_564 F(3) F(10) 2.950(4) no . 2_666 F(3) O(2) 3.254(3) no . 2_666 F(3) O(4) 3.140(3) no . 2_666 F(3) O(5) 3.287(3) no . 1_455 F(3) O(6) 3.521(3) no . 2_666 F(3) C(18) 3.432(4) no . 1_455 F(3) C(37) 3.225(8) no . 2_666 F(4) F(10) 3.018(3) no . 2_666 F(4) F(19) 2.706(3) no . 1_554 F(4) O(2) 3.268(3) no . 2_666 F(4) O(4) 3.579(3) no . 2_666 F(4) C(1) 3.408(4) no . 2_666 F(4) C(2) 3.548(4) no . 2_666 F(4) C(22) 3.443(4) no . 2_666 F(4) C(23) 3.532(4) no . 2_666 F(4) C(31) 3.174(4) no . 1_554 F(5) F(13) 3.332(4) no . 2_666 F(5) F(14) 3.505(3) no . 2_666 F(5) F(18) 2.925(3) no . 1_554 F(5) C(3) 3.561(4) no . 2_666 F(5) C(4) 3.581(4) no . 2_666 F(5) C(23) 3.589(4) no . 2_666 F(5) C(30) 3.242(5) no . 1_554 F(6) F(13) 2.914(3) no . 1_655 F(6) F(14) 3.131(3) no . 1_655 F(6) F(17) 3.052(3) no . 2_767 F(6) C(16) 3.315(4) no . 2_776 F(6) C(29) 3.502(4) no . 2_767 F(7) F(13) 3.074(3) no . 1_655 F(7) F(16) 2.978(3) no . 2_767 F(7) C(28) 3.581(4) no . 2_767 F(7) C(34) 3.528(9) no . 1_565 F(7) C(38) 3.421(8) no . 2_767 F(8) F(15) 3.243(3) no . 2_667 F(8) O(7) 3.067(3) no . 2_667 F(8) C(25) 3.401(4) no . 2_667 F(8) C(34) 3.362(9) no . 2_767 F(8) C(36) 3.367(10) no . 2_767 F(8) C(38) 3.414(8) no . 2_767 F(9) F(11) 2.851(4) no . . F(9) F(11) 3.459(3) no . 2_667 F(9) F(12) 3.059(3) no . . F(9) C(20) 3.055(4) no . 2_667 F(9) C(21) 3.013(4) no . 2_667 F(9) C(22) 3.361(4) no . 2_667 F(9) C(25) 3.413(5) no . 2_667 F(10) F(3) 2.950(4) no . 2_666 F(10) F(4) 3.018(3) no . 2_666 F(10) F(11) 2.890(3) no . . F(10) F(12) 3.129(3) no . . F(10) F(20) 3.597(3) no . 2_667 F(10) C(21) 3.314(4) no . . F(10) C(22) 3.422(4) no . . F(10) C(36) 3.316(9) no . . F(11) F(9) 2.851(4) no . . F(11) F(9) 3.459(3) no . 2_667 F(11) F(10) 2.890(3) no . . F(11) F(11) 3.149(3) no . 2_667 F(11) F(12) 2.914(3) no . 2_667 F(11) C(21) 3.421(4) no . 2_667 F(11) C(22) 3.278(4) no . 2_667 F(12) F(9) 3.059(3) no . . F(12) F(10) 3.129(3) no . . F(12) F(11) 2.914(3) no . 2_667 F(12) F(20) 3.056(3) no . 2_667 F(12) C(13) 3.555(4) no . . F(12) C(26) 3.526(4) no . 2_667 F(12) C(27) 3.353(4) no . 2_667 F(12) C(32) 3.200(4) no . 2_667 F(13) F(5) 3.332(4) no . 2_666 F(13) F(6) 2.914(3) no . 1_455 F(13) F(7) 3.074(3) no . 1_455 F(13) C(10) 3.369(4) no . 1_455 F(13) C(11) 3.405(4) no . 1_455 F(13) C(27) 3.354(4) no . 2_667 F(13) C(28) 3.180(4) no . 2_667 F(13) C(29) 3.309(4) no . 2_667 F(13) C(30) 3.581(4) no . 2_667 F(13) C(32) 3.581(4) no . 2_667 F(14) F(5) 3.505(3) no . 2_666 F(14) F(6) 3.131(3) no . 1_455 F(14) O(1) 3.459(4) no . 2_666 F(14) O(4) 3.423(3) no . 1_455 F(14) C(1) 3.294(4) no . 2_666 F(14) C(2) 3.229(4) no . 2_666 F(14) C(7) 3.341(4) no . 2_666 F(14) C(8) 3.232(4) no . 1_455 F(14) C(9) 3.049(4) no . 1_455 F(14) C(10) 3.003(4) no . 1_455 F(15) F(1) 3.509(3) no . 2_666 F(15) F(8) 3.243(3) no . 2_667 F(15) C(3) 3.311(4) no . 2_666 F(15) C(4) 3.506(4) no . 2_666 F(15) C(34) 3.137(8) no . 1_455 F(15) C(35) 3.130(6) no . 1_455 F(15) C(36) 3.592(8) no . 1_455 F(16) F(1) 2.985(3) no . 1_546 F(16) F(2) 3.368(3) no . 1_546 F(16) F(7) 2.978(3) no . 2_767 F(16) C(34) 3.466(8) no . 2_757 F(17) F(1) 3.094(3) no . 1_546 F(17) F(6) 3.052(3) no . 2_767 F(17) F(19) 3.527(3) no . 2_658 F(17) C(15) 3.177(4) no . 1_546 F(17) C(16) 3.313(4) no . 1_546 F(17) C(17) 3.464(5) no . 2_767 F(17) C(18) 3.464(5) no . 2_767 F(18) F(1) 3.085(3) no . 2_667 F(18) F(2) 3.059(3) no . 2_667 F(18) F(5) 2.925(3) no . 1_556 F(18) F(18) 3.388(3) no . 2_658 F(18) C(3) 3.333(4) no . 2_667 F(18) C(4) 3.289(4) no . 2_667 F(18) C(18) 3.355(4) no . 2_767 F(18) C(29) 3.434(4) no . 2_658 F(18) C(30) 3.204(4) no . 2_658 F(19) F(1) 3.010(3) no . 2_667 F(19) F(4) 2.706(3) no . 1_556 F(19) F(17) 3.527(3) no . 2_658 F(20) F(10) 3.597(3) no . 2_667 F(20) F(12) 3.056(3) no . 2_667 F(20) C(9) 3.401(4) no . 2_667 F(20) C(13) 3.311(4) no . 2_667 F(20) C(14) 3.168(4) no . 2_667 F(20) C(17) 3.289(4) no . 1_446 O(1) F(14) 3.459(4) no . 2_666 O(2) F(3) 3.254(3) no . 2_666 O(2) F(4) 3.268(3) no . 2_666 O(2) C(5) 3.310(4) no . 2_666 O(2) C(6) 3.310(4) no . 2_666 O(4) F(3) 3.140(3) no . 2_666 O(4) F(4) 3.579(3) no . 2_666 O(4) F(14) 3.423(3) no . 1_655 O(5) F(3) 3.287(3) no . 1_655 O(5) C(39) 3.557(8) no . 2_766 O(6) F(3) 3.521(3) no . 2_666 O(7) F(8) 3.067(3) no . 2_667 O(9) F(2) 3.250(3) no . 1_546 C(1) F(4) 3.408(4) no . 2_666 C(1) F(14) 3.294(4) no . 2_666 C(2) F(4) 3.548(4) no . 2_666 C(2) F(14) 3.229(4) no . 2_666 C(2) C(6) 3.523(4) no . 2_666 C(2) C(7) 3.559(4) no . 2_666 C(2) C(24) 3.493(5) no . 2_666 C(3) F(5) 3.561(4) no . 2_666 C(3) F(15) 3.311(4) no . 2_666 C(3) F(18) 3.333(4) no . 2_667 C(3) C(25) 3.589(5) no . 2_666 C(4) F(5) 3.581(4) no . 2_666 C(4) F(15) 3.506(4) no . 2_666 C(4) F(18) 3.289(4) no . 2_667 C(4) C(25) 3.520(5) no . 2_666 C(5) O(2) 3.310(4) no . 2_666 C(5) C(20) 3.550(5) no . 2_666 C(6) O(2) 3.310(4) no . 2_666 C(6) C(2) 3.523(4) no . 2_666 C(6) C(7) 3.557(5) no . 2_666 C(6) C(23) 3.462(5) no . 2_666 C(6) C(24) 3.523(5) no . 2_666 C(7) F(14) 3.341(4) no . 2_666 C(7) C(2) 3.559(4) no . 2_666 C(7) C(6) 3.557(5) no . 2_666 C(7) C(7) 3.293(5) no . 2_666 C(7) C(23) 3.517(5) no . 2_666 C(7) C(24) 3.305(5) no . 2_666 C(8) F(14) 3.232(4) no . 1_655 C(9) F(14) 3.049(4) no . 1_655 C(9) F(20) 3.401(4) no . 2_667 C(10) F(13) 3.369(4) no . 1_655 C(10) F(14) 3.003(4) no . 1_655 C(11) F(13) 3.405(4) no . 1_655 C(13) F(12) 3.555(4) no . . C(13) F(20) 3.311(4) no . 2_667 C(14) F(20) 3.168(4) no . 2_667 C(15) F(17) 3.177(4) no . 1_564 C(16) F(6) 3.315(4) no . 2_776 C(16) F(17) 3.313(4) no . 1_564 C(16) C(39) 3.540(10) no . 2_766 C(17) F(2) 3.512(4) no . 1_655 C(17) F(17) 3.464(5) no . 2_767 C(17) F(20) 3.289(4) no . 1_664 C(17) C(32) 3.488(5) no . 1_664 C(18) F(2) 3.466(4) no . 1_655 C(18) F(3) 3.432(4) no . 1_655 C(18) F(17) 3.464(5) no . 2_767 C(18) F(18) 3.355(4) no . 2_767 C(20) F(9) 3.055(4) no . 2_667 C(20) C(5) 3.550(5) no . 2_666 C(21) F(9) 3.013(4) no . 2_667 C(21) F(10) 3.314(4) no . . C(21) F(11) 3.421(4) no . 2_667 C(22) F(4) 3.443(4) no . 2_666 C(22) F(9) 3.361(4) no . 2_667 C(22) F(10) 3.422(4) no . . C(22) F(11) 3.278(4) no . 2_667 C(23) F(4) 3.532(4) no . 2_666 C(23) F(5) 3.589(4) no . 2_666 C(23) C(6) 3.462(5) no . 2_666 C(23) C(7) 3.517(5) no . 2_666 C(24) C(2) 3.493(5) no . 2_666 C(24) C(6) 3.523(5) no . 2_666 C(24) C(7) 3.305(5) no . 2_666 C(25) F(8) 3.401(4) no . 2_667 C(25) F(9) 3.413(5) no . 2_667 C(25) C(3) 3.589(5) no . 2_666 C(25) C(4) 3.520(5) no . 2_666 C(26) F(2) 3.255(4) no . 1_546 C(26) F(12) 3.526(4) no . 2_667 C(27) F(2) 3.024(4) no . 1_546 C(27) F(12) 3.353(4) no . 2_667 C(27) F(13) 3.354(4) no . 2_667 C(28) F(1) 3.277(4) no . 1_546 C(28) F(2) 3.115(4) no . 1_546 C(28) F(7) 3.581(4) no . 2_767 C(28) F(13) 3.180(4) no . 2_667 C(29) F(1) 3.294(4) no . 1_546 C(29) F(6) 3.502(4) no . 2_767 C(29) F(13) 3.309(4) no . 2_667 C(29) F(18) 3.434(4) no . 2_658 C(30) F(5) 3.242(5) no . 1_556 C(30) F(13) 3.581(4) no . 2_667 C(30) F(18) 3.204(4) no . 2_658 C(30) C(30) 3.565(5) no . 2_658 C(31) F(4) 3.174(4) no . 1_556 C(32) F(2) 3.585(4) no . 1_546 C(32) F(12) 3.200(4) no . 2_667 C(32) F(13) 3.581(4) no . 2_667 C(32) C(17) 3.488(5) no . 1_446 C(33) C(33) 2.477(11) no . 2_757 C(33) C(34) 2.559(11) no . 2_757 C(34) F(7) 3.528(9) no . 1_545 C(34) F(8) 3.362(9) no . 2_767 C(34) F(15) 3.137(8) no . 1_655 C(34) F(16) 3.466(8) no . 2_757 C(34) C(33) 2.559(11) no . 2_757 C(34) C(34) 3.470(10) no . 2_757 C(35) F(15) 3.130(6) no . 1_655 C(36) F(8) 3.367(10) no . 2_767 C(36) F(10) 3.316(9) no . . C(36) F(15) 3.592(8) no . 1_655 C(37) F(3) 3.225(8) no . 2_666 C(38) F(7) 3.421(8) no . 2_767 C(38) F(8) 3.414(8) no . 2_767 C(39) O(5) 3.557(8) no . 2_766 C(39) C(16) 3.540(10) no . 2_766 Ru(1) H(1) 3.4688 no . . Ru(1) H(2) 3.2692 no . . Ru(1) H(7) 3.3098 no . . Ru(1) H(8) 3.3917 no . . F(1) H(1) 2.8668 no . . F(1) H(2) 3.2878 no . . F(5) H(7) 3.5106 no . 2_766 F(5) H(8) 3.1229 no . 2_766 F(6) H(7) 2.6927 no . . O(1) H(1) 2.8206 no . . O(1) H(2) 3.0198 no . . O(2) H(7) 3.2702 no . 2_766 O(2) H(8) 2.8965 no . 2_766 O(3) H(2) 2.7855 no . . O(3) H(7) 2.7377 no . . O(5) H(3) 2.8994 no . . O(5) H(4) 3.1053 no . . O(5) H(5) 2.7405 no . . O(5) H(6) 3.1483 no . . C(15) H(5) 3.0006 no . . C(15) H(6) 3.1315 no . . C(15) H(7) 2.5806 no . . C(15) H(8) 3.1229 no . . C(16) H(7) 2.7867 no . . C(16) H(8) 3.2133 no . . C(17) H(1) 3.1652 no . . C(17) H(2) 2.9491 no . . C(18) H(1) 3.1054 no . . C(18) H(2) 2.6333 no . . C(18) H(3) 3.1040 no . . C(18) H(4) 2.9717 no . . H(1) H(3) 2.2222 no . . H(1) H(4) 2.6190 no . . H(1) H(5) 3.5537 no . . H(1) H(7) 3.4912 no . . H(2) H(3) 2.7618 no . . H(2) H(4) 2.2215 no . . H(2) H(6) 3.4452 no . . H(2) H(7) 2.5802 no . . H(2) H(8) 3.5298 no . . H(3) H(5) 2.2243 no . . H(3) H(6) 2.6621 no . . H(4) H(5) 2.7470 no . . H(4) H(6) 2.2237 no . . H(4) H(7) 3.0876 no . . H(5) H(7) 2.8096 no . . H(5) H(8) 2.2698 no . . H(6) H(7) 2.2687 no . . H(6) H(8) 2.5349 no . . F(2) H(5) 2.8988 no . 1_455 F(2) H(8) 2.7158 no . 1_455 F(3) H(8) 2.7867 no . 1_455 F(6) H(3) 2.9913 no . 2_776 F(6) H(4) 2.7615 no . 2_776 F(7) H(3) 2.9426 no . 2_776 F(16) H(1) 3.1741 no . 1_546 F(17) H(1) 2.9666 no . 1_546 F(17) H(2) 2.8913 no . 1_546 F(17) H(3) 3.4081 no . 1_546 F(17) H(4) 2.9018 no . 1_546 F(17) H(6) 2.7283 no . 2_767 F(17) H(7) 2.8701 no . 2_767 F(18) H(6) 3.2690 no . 2_767 F(18) H(7) 3.2942 no . 2_767 F(18) H(8) 2.8409 no . 2_767 F(19) H(2) 3.3559 no . 2_667 F(19) H(6) 2.8306 no . 1_446 F(20) H(3) 3.5587 no . 1_446 F(20) H(5) 2.7257 no . 1_446 F(20) H(6) 3.1366 no . 1_446 O(9) H(5) 3.1930 no . 1_446 C(4) H(8) 2.9723 no . 1_455 C(5) H(8) 3.0032 no . 1_455 C(10) H(3) 3.1076 no . 2_776 C(10) H(4) 3.3386 no . 2_776 C(11) H(3) 3.0771 no . 2_776 C(15) H(4) 3.5147 no . 2_776 C(16) H(4) 3.3895 no . 2_776 C(17) H(4) 3.5732 no . 2_776 C(18) H(4) 3.5310 no . 2_776 C(27) H(5) 3.4699 no . 1_446 C(31) H(5) 3.4074 no . 1_446 C(31) H(6) 3.0355 no . 1_446 C(32) H(5) 2.9115 no . 1_446 C(32) H(6) 3.1843 no . 1_446 C(35) H(1) 3.1744 no . 2_766 C(39) H(1) 3.3861 no . 2_766 C(39) H(3) 2.9450 no . 2_766 C(39) H(5) 3.1884 no . 2_766 H(1) F(16) 3.1741 no . 1_564 H(1) F(17) 2.9666 no . 1_564 H(1) C(35) 3.1744 no . 2_766 H(1) C(39) 3.3861 no . 2_766 H(2) F(17) 2.8913 no . 1_564 H(2) F(19) 3.3559 no . 2_667 H(2) H(4) 2.8964 no . 2_776 H(2) H(6) 2.9950 no . 2_776 H(3) F(6) 2.9913 no . 2_776 H(3) F(7) 2.9426 no . 2_776 H(3) F(17) 3.4081 no . 1_564 H(3) F(20) 3.5587 no . 1_664 H(3) C(10) 3.1076 no . 2_776 H(3) C(11) 3.0771 no . 2_776 H(3) C(39) 2.9450 no . 2_766 H(4) F(6) 2.7615 no . 2_776 H(4) F(17) 2.9018 no . 1_564 H(4) C(10) 3.3386 no . 2_776 H(4) C(15) 3.5147 no . 2_776 H(4) C(16) 3.3895 no . 2_776 H(4) C(17) 3.5732 no . 2_776 H(4) C(18) 3.5310 no . 2_776 H(4) H(2) 2.8964 no . 2_776 H(4) H(4) 2.8283 no . 2_776 H(4) H(6) 3.2511 no . 2_776 H(4) H(7) 2.8345 no . 2_776 H(5) F(2) 2.8988 no . 1_655 H(5) F(20) 2.7257 no . 1_664 H(5) O(9) 3.1930 no . 1_664 H(5) C(27) 3.4699 no . 1_664 H(5) C(31) 3.4074 no . 1_664 H(5) C(32) 2.9115 no . 1_664 H(5) C(39) 3.1884 no . 2_766 H(6) F(17) 2.7283 no . 2_767 H(6) F(18) 3.2690 no . 2_767 H(6) F(19) 2.8306 no . 1_664 H(6) F(20) 3.1366 no . 1_664 H(6) C(31) 3.0355 no . 1_664 H(6) C(32) 3.1843 no . 1_664 H(6) H(2) 2.9950 no . 2_776 H(6) H(4) 3.2511 no . 2_776 H(7) F(17) 2.8701 no . 2_767 H(7) F(18) 3.2942 no . 2_767 H(7) H(4) 2.8345 no . 2_776 H(8) F(2) 2.7158 no . 1_655 H(8) F(3) 2.7867 no . 1_655 H(8) F(18) 2.8409 no . 2_767 H(8) C(4) 2.9723 no . 1_655 H(8) C(5) 3.0032 no . 1_655 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC766148_r.cif' data_Ru2-m-FPhCO2 _database_code_depnum_ccdc_archive 'CCDC 766148' #TrackingRef 'CCDC766148_r.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H32 F4 O10 Ru2 ' _chemical_formula_moiety 'C36 H32 F4 O10 Ru2 ' _chemical_formula_weight 902.78 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 8.655(5) _cell_length_b 19.076(9) _cell_length_c 10.793(6) _cell_angle_alpha 90.0000 _cell_angle_beta 101.521(6) _cell_angle_gamma 90.0000 _cell_volume 1746.0(16) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5750 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.6 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour brown _exptl_crystal_size_max 0.75 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _exptl_crystal_density_diffrn 1.717 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 904.00 _exptl_absorpt_coefficient_mu 0.945 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.389 _exptl_absorpt_correction_T_max 0.972 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 14039 _diffrn_reflns_av_R_equivalents 0.088 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_ambient_temperature 93.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3978 _reflns_number_gt 2343 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0449 _refine_ls_wR_factor_ref 0.1076 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3978 _refine_ls_number_parameters 245 _refine_ls_goodness_of_fit_ref 0.888 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.13 _refine_diff_density_min -1.86 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.89871(4) 0.037054(17) -0.03688(3) 0.01430(13) Uani 1.00 1 d . . . F(1) F 1.6584(3) 0.20150(15) 0.3471(3) 0.0479(9) Uani 1.00 1 d . . . F(2) F 0.6099(7) 0.0770(3) 0.5194(5) 0.0324(15) Uani 0.46 1 d P . . F(3) F 0.8946(6) -0.1227(2) 0.6178(4) 0.0296(12) Uani 0.54 1 d P . . O(1) O 1.0358(3) 0.12037(14) 0.0406(2) 0.0164(6) Uani 1.00 1 d . . . O(2) O 1.2367(3) 0.04736(14) 0.1145(2) 0.0164(6) Uani 1.00 1 d . . . O(3) O 0.8207(3) 0.02507(14) 0.1301(2) 0.0174(6) Uani 1.00 1 d . . . O(4) O 1.0182(3) -0.04949(14) 0.2027(2) 0.0161(6) Uani 1.00 1 d . . . O(5) O 0.6849(3) 0.11193(14) -0.1011(2) 0.0195(7) Uani 1.00 1 d . . . C(1) C 1.1748(5) 0.1081(2) 0.1011(4) 0.0163(9) Uani 1.00 1 d . . . C(2) C 1.2719(5) 0.1688(2) 0.1573(4) 0.0163(9) Uani 1.00 1 d . . . C(3) C 1.2134(5) 0.2368(2) 0.1399(4) 0.0227(11) Uani 1.00 1 d . . . C(4) C 1.3079(6) 0.2924(2) 0.1931(4) 0.0269(12) Uani 1.00 1 d . . . C(5) C 1.4560(6) 0.2810(2) 0.2649(4) 0.0251(11) Uani 1.00 1 d . . . C(6) C 1.5110(6) 0.2130(2) 0.2795(4) 0.0289(12) Uani 1.00 1 d . . . C(7) C 1.4204(5) 0.1565(2) 0.2269(4) 0.0248(11) Uani 1.00 1 d . . . C(8) C 0.8972(5) -0.0148(2) 0.2148(4) 0.0163(9) Uani 1.00 1 d . . . C(9) C 0.8431(5) -0.0198(2) 0.3371(4) 0.0169(9) Uani 1.00 1 d . . . C(10) C 0.7452(5) 0.0323(2) 0.3675(4) 0.0216(10) Uani 1.00 1 d . . . C(11) C 0.6950(5) 0.0291(2) 0.4812(4) 0.0288(12) Uani 1.00 1 d . . . C(12) C 0.7397(6) -0.0258(2) 0.5641(4) 0.0278(11) Uani 1.00 1 d . . . C(13) C 0.8384(6) -0.0767(2) 0.5334(4) 0.0319(12) Uani 1.00 1 d . . . C(14) C 0.8916(5) -0.0738(2) 0.4206(4) 0.0237(11) Uani 1.00 1 d . . . C(15) C 0.5290(6) 0.0859(2) -0.1336(6) 0.060(2) Uani 1.00 1 d . . . C(16) C 0.4171(6) 0.1455(2) -0.1460(5) 0.0341(13) Uani 1.00 1 d . . . C(17) C 0.5169(5) 0.2071(2) -0.0846(4) 0.0280(12) Uani 1.00 1 d . . . C(18) C 0.6760(6) 0.1745(2) -0.0246(4) 0.0296(12) Uani 1.00 1 d . . . H(1) H 1.1104 0.2451 0.0922 0.027 Uiso 1.00 1 c R . . H(2) H 1.2695 0.3390 0.1797 0.032 Uiso 1.00 1 c R . . H(3) H 1.5188 0.3189 0.3034 0.030 Uiso 1.00 1 c R . . H(4) H 1.4604 0.1101 0.2387 0.030 Uiso 1.00 1 c R . . H(5) H 0.7128 0.0700 0.3106 0.026 Uiso 1.00 1 c R . . H(6) H 0.7028 -0.0284 0.6412 0.033 Uiso 1.00 1 c R . . H(7) H 0.9609 -0.1088 0.4009 0.028 Uiso 1.00 1 c R . . H(8) H 0.5087 0.0533 -0.0673 0.072 Uiso 1.00 1 c R . . H(9) H 0.5147 0.0600 -0.2145 0.072 Uiso 1.00 1 c R . . H(10) H 0.3300 0.1356 -0.1015 0.041 Uiso 1.00 1 c R . . H(11) H 0.3721 0.1554 -0.2360 0.041 Uiso 1.00 1 c R . . H(12) H 0.4676 0.2297 -0.0195 0.034 Uiso 1.00 1 c R . . H(13) H 0.5298 0.2426 -0.1487 0.034 Uiso 1.00 1 c R . . H(14) H 0.7638 0.2070 -0.0289 0.036 Uiso 1.00 1 c R . . H(15) H 0.6792 0.1619 0.0648 0.036 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0175(2) 0.0104(2) 0.0133(2) 0.00030(15) -0.00099(15) 0.00054(14) F(1) 0.042(2) 0.0329(17) 0.058(2) -0.0041(15) -0.0171(17) -0.0052(15) F(2) 0.030(4) 0.039(3) 0.032(3) 0.008(3) 0.016(3) -0.003(2) F(3) 0.039(3) 0.031(2) 0.019(2) 0.006(2) 0.008(2) 0.015(2) O(1) 0.0219(18) 0.0101(15) 0.0149(16) -0.0049(13) -0.0018(13) -0.0019(12) O(2) 0.0254(19) 0.0106(15) 0.0101(15) -0.0033(13) -0.0038(13) -0.0002(11) O(3) 0.0219(18) 0.0182(16) 0.0123(15) 0.0013(13) 0.0037(13) 0.0012(12) O(4) 0.0161(17) 0.0188(16) 0.0135(16) 0.0024(13) 0.0034(13) 0.0022(12) O(5) 0.0186(18) 0.0164(16) 0.0210(17) 0.0010(14) -0.0018(14) -0.0027(13) C(1) 0.018(2) 0.019(2) 0.011(2) 0.000(2) 0.0012(19) 0.0005(18) C(2) 0.021(2) 0.015(2) 0.014(2) -0.0032(19) 0.005(2) 0.0007(17) C(3) 0.026(2) 0.021(2) 0.019(2) 0.002(2) 0.000(2) -0.002(2) C(4) 0.038(3) 0.017(2) 0.026(2) -0.001(2) 0.008(2) -0.003(2) C(5) 0.031(3) 0.019(2) 0.025(2) -0.005(2) 0.003(2) -0.005(2) C(6) 0.030(3) 0.029(2) 0.024(2) -0.002(2) -0.004(2) 0.000(2) C(7) 0.033(3) 0.015(2) 0.024(2) -0.000(2) 0.000(2) 0.003(2) C(8) 0.017(2) 0.014(2) 0.015(2) -0.0041(19) -0.0032(19) -0.0013(18) C(9) 0.017(2) 0.018(2) 0.014(2) -0.0017(19) -0.0018(19) -0.0024(18) C(10) 0.022(2) 0.022(2) 0.019(2) -0.002(2) -0.000(2) 0.003(2) C(11) 0.018(2) 0.043(3) 0.025(2) -0.005(2) 0.004(2) -0.007(2) C(12) 0.025(2) 0.045(3) 0.014(2) -0.008(2) 0.006(2) -0.001(2) C(13) 0.032(3) 0.039(3) 0.025(2) -0.004(2) 0.005(2) 0.004(2) C(14) 0.028(3) 0.025(2) 0.019(2) 0.000(2) 0.006(2) 0.000(2) C(15) 0.016(3) 0.030(3) 0.122(6) -0.002(2) -0.014(3) -0.014(3) C(16) 0.022(3) 0.035(3) 0.044(3) 0.005(2) 0.002(2) -0.013(2) C(17) 0.024(3) 0.025(2) 0.034(3) 0.009(2) 0.004(2) 0.001(2) C(18) 0.031(3) 0.024(2) 0.032(3) 0.000(2) 0.002(2) -0.005(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2691(4) yes . 3_755 Ru(1) O(1) 2.059(2) yes . . Ru(1) O(2) 2.068(2) yes . 3_755 Ru(1) O(3) 2.060(3) yes . . Ru(1) O(4) 2.072(3) yes . 3_755 Ru(1) O(5) 2.331(2) yes . . F(1) C(6) 1.355(5) yes . . F(2) C(11) 1.291(8) yes . . F(3) C(13) 1.287(6) yes . . O(1) C(1) 1.270(5) yes . . O(2) C(1) 1.273(5) yes . . O(3) C(8) 1.270(4) yes . . O(4) C(8) 1.267(5) yes . . O(5) C(15) 1.414(6) yes . . O(5) C(18) 1.461(5) yes . . C(1) C(2) 1.488(5) yes . . C(2) C(3) 1.390(5) yes . . C(2) C(7) 1.373(6) yes . . C(3) C(4) 1.392(6) yes . . C(4) C(5) 1.377(6) yes . . C(5) C(6) 1.379(6) yes . . C(6) C(7) 1.386(6) yes . . C(8) C(9) 1.490(6) yes . . C(9) C(10) 1.387(6) yes . . C(9) C(14) 1.378(6) yes . . C(10) C(11) 1.382(7) yes . . C(11) C(12) 1.381(6) yes . . C(12) C(13) 1.377(7) yes . . C(13) C(14) 1.386(7) yes . . C(15) C(16) 1.482(7) yes . . C(16) C(17) 1.529(6) yes . . C(17) C(18) 1.532(6) yes . . C(3) H(1) 0.950 no . . C(4) H(2) 0.950 no . . C(5) H(3) 0.950 no . . C(7) H(4) 0.950 no . . C(10) H(5) 0.950 no . . C(12) H(6) 0.950 no . . C(14) H(7) 0.950 no . . C(15) H(8) 0.990 no . . C(15) H(9) 0.990 no . . C(16) H(10) 0.990 no . . C(16) H(11) 0.990 no . . C(17) H(12) 0.990 no . . C(17) H(13) 0.990 no . . C(18) H(14) 0.990 no . . C(18) H(15) 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 89.78(7) yes 3_755 . . Ru(1) Ru(1) O(2) 89.58(8) yes 3_755 . 3_755 Ru(1) Ru(1) O(3) 89.38(8) yes 3_755 . . Ru(1) Ru(1) O(4) 89.84(7) yes 3_755 . 3_755 Ru(1) Ru(1) O(5) 176.43(8) yes 3_755 . . O(1) Ru(1) O(2) 179.33(11) yes . . 3_755 O(1) Ru(1) O(3) 89.61(11) yes . . . O(1) Ru(1) O(4) 89.50(11) yes . . 3_755 O(1) Ru(1) O(5) 90.39(10) yes . . . O(2) Ru(1) O(3) 90.56(11) yes 3_755 . . O(2) Ru(1) O(4) 90.32(11) yes 3_755 . 3_755 O(2) Ru(1) O(5) 90.27(10) yes 3_755 . . O(3) Ru(1) O(4) 178.82(11) yes . . 3_755 O(3) Ru(1) O(5) 87.06(11) yes . . . O(4) Ru(1) O(5) 93.72(11) yes 3_755 . . Ru(1) O(1) C(1) 118.5(2) yes . . . Ru(1) O(2) C(1) 118.1(2) yes 3_755 . . Ru(1) O(3) C(8) 118.8(3) yes . . . Ru(1) O(4) C(8) 117.8(2) yes 3_755 . . Ru(1) O(5) C(15) 121.3(2) yes . . . Ru(1) O(5) C(18) 117.4(2) yes . . . C(15) O(5) C(18) 105.8(3) yes . . . O(1) C(1) O(2) 124.0(3) yes . . . O(1) C(1) C(2) 117.8(3) yes . . . O(2) C(1) C(2) 118.2(3) yes . . . C(1) C(2) C(3) 120.6(3) yes . . . C(1) C(2) C(7) 118.7(3) yes . . . C(3) C(2) C(7) 120.6(3) yes . . . C(2) C(3) C(4) 119.1(4) yes . . . C(3) C(4) C(5) 121.0(4) yes . . . C(4) C(5) C(6) 118.4(4) yes . . . F(1) C(6) C(5) 118.7(4) yes . . . F(1) C(6) C(7) 119.3(4) yes . . . C(5) C(6) C(7) 122.0(4) yes . . . C(2) C(7) C(6) 118.8(4) yes . . . O(3) C(8) O(4) 124.2(4) yes . . . O(3) C(8) C(9) 117.7(4) yes . . . O(4) C(8) C(9) 118.1(3) yes . . . C(8) C(9) C(10) 118.6(3) yes . . . C(8) C(9) C(14) 121.2(4) yes . . . C(10) C(9) C(14) 120.2(4) yes . . . C(9) C(10) C(11) 119.5(4) yes . . . F(2) C(11) C(10) 123.5(4) yes . . . F(2) C(11) C(12) 115.7(5) yes . . . C(10) C(11) C(12) 120.8(4) yes . . . C(11) C(12) C(13) 119.1(4) yes . . . F(3) C(13) C(12) 118.4(5) yes . . . F(3) C(13) C(14) 120.3(5) yes . . . C(12) C(13) C(14) 120.9(4) yes . . . C(9) C(14) C(13) 119.5(4) yes . . . O(5) C(15) C(16) 109.1(4) yes . . . C(15) C(16) C(17) 104.4(3) yes . . . C(16) C(17) C(18) 104.6(3) yes . . . O(5) C(18) C(17) 103.8(3) yes . . . C(2) C(3) H(1) 120.4 no . . . C(4) C(3) H(1) 120.4 no . . . C(3) C(4) H(2) 119.5 no . . . C(5) C(4) H(2) 119.5 no . . . C(4) C(5) H(3) 120.8 no . . . C(6) C(5) H(3) 120.8 no . . . C(2) C(7) H(4) 120.6 no . . . C(6) C(7) H(4) 120.6 no . . . C(9) C(10) H(5) 120.2 no . . . C(11) C(10) H(5) 120.3 no . . . C(11) C(12) H(6) 120.4 no . . . C(13) C(12) H(6) 120.5 no . . . C(9) C(14) H(7) 120.2 no . . . C(13) C(14) H(7) 120.2 no . . . O(5) C(15) H(8) 109.9 no . . . O(5) C(15) H(9) 109.9 no . . . C(16) C(15) H(8) 109.9 no . . . C(16) C(15) H(9) 109.9 no . . . H(8) C(15) H(9) 108.3 no . . . C(15) C(16) H(10) 110.9 no . . . C(15) C(16) H(11) 110.9 no . . . C(17) C(16) H(10) 110.9 no . . . C(17) C(16) H(11) 110.9 no . . . H(10) C(16) H(11) 108.9 no . . . C(16) C(17) H(12) 110.8 no . . . C(16) C(17) H(13) 110.8 no . . . C(18) C(17) H(12) 110.8 no . . . C(18) C(17) H(13) 110.8 no . . . H(12) C(17) H(13) 108.9 no . . . O(5) C(18) H(14) 111.0 no . . . O(5) C(18) H(15) 111.0 no . . . C(17) C(18) H(14) 111.0 no . . . C(17) C(18) H(15) 111.0 no . . . H(14) C(18) H(15) 109.0 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) F(2) 3.096(6) ? . 1_655 F(1) C(3) 3.316(5) ? . 4_555 F(1) C(10) 3.310(5) ? . 1_655 F(1) C(11) 3.581(5) ? . 1_655 F(1) C(17) 3.506(5) ? . 4_655 F(2) F(1) 3.096(6) ? . 1_455 F(2) F(2) 3.479(8) ? . 3_656 F(2) C(4) 3.372(7) ? . 4_455 F(2) C(7) 3.591(7) ? . 1_455 F(2) C(11) 3.325(8) ? . 3_656 F(2) C(12) 3.136(7) ? . 3_656 F(3) C(1) 3.221(6) ? . 3_756 F(3) C(2) 3.184(7) ? . 3_756 F(3) C(7) 3.533(7) ? . 3_756 F(3) C(8) 3.477(6) ? . 3_756 F(3) C(9) 3.512(6) ? . 3_756 F(3) C(10) 3.538(7) ? . 3_756 F(3) C(17) 3.372(6) ? . 2_645 O(1) C(5) 3.472(5) ? . 4_454 O(2) C(12) 3.459(5) ? . 3_756 O(4) C(4) 3.457(5) ? . 2_745 O(4) C(5) 3.256(5) ? . 2_745 O(4) C(12) 3.268(5) ? . 3_756 O(5) C(4) 3.216(6) ? . 4_454 C(1) F(3) 3.221(6) ? . 3_756 C(2) F(3) 3.184(7) ? . 3_756 C(3) F(1) 3.316(5) ? . 4_454 C(4) F(2) 3.372(7) ? . 4_554 C(4) O(4) 3.457(5) ? . 2_755 C(4) O(5) 3.216(6) ? . 4_555 C(4) C(18) 3.518(7) ? . 4_555 C(5) O(1) 3.472(5) ? . 4_555 C(5) O(4) 3.256(5) ? . 2_755 C(7) F(2) 3.591(7) ? . 1_655 C(7) F(3) 3.533(7) ? . 3_756 C(8) F(3) 3.477(6) ? . 3_756 C(9) F(3) 3.512(6) ? . 3_756 C(9) C(13) 3.376(6) ? . 3_756 C(9) C(14) 3.592(5) ? . 3_756 C(10) F(1) 3.310(5) ? . 1_455 C(10) F(3) 3.538(7) ? . 3_756 C(10) C(14) 3.587(6) ? . 3_756 C(11) F(1) 3.581(5) ? . 1_455 C(11) F(2) 3.325(8) ? . 3_656 C(12) F(2) 3.136(7) ? . 3_656 C(12) O(2) 3.459(5) ? . 3_756 C(12) O(4) 3.268(5) ? . 3_756 C(13) C(9) 3.376(6) ? . 3_756 C(14) C(9) 3.592(5) ? . 3_756 C(14) C(10) 3.587(6) ? . 3_756 C(17) F(1) 3.506(5) ? . 4_354 C(17) F(3) 3.372(6) ? . 2_655 C(18) C(4) 3.518(7) ? . 4_454 Ru(1) H(3) 3.509 ? . 4_454 F(1) H(1) 2.940 ? . 4_555 F(1) H(5) 2.597 ? . 1_655 F(1) H(10) 3.442 ? . 4_655 F(1) H(11) 3.513 ? . 4_655 F(1) H(12) 3.069 ? . 4_655 F(1) H(13) 3.379 ? . 4_655 F(1) H(15) 3.179 ? . 1_655 F(2) H(1) 3.484 ? . 4_455 F(2) H(2) 2.552 ? . 4_455 F(2) H(4) 3.113 ? . 1_455 F(2) H(6) 3.052 ? . 3_656 F(2) H(9) 3.159 ? . 1_556 F(3) H(5) 3.479 ? . 3_756 F(3) H(12) 3.315 ? . 2_645 F(3) H(13) 2.657 ? . 2_645 F(3) H(14) 3.582 ? . 2_645 O(1) H(3) 2.787 ? . 4_454 O(1) H(10) 3.236 ? . 1_655 O(2) H(6) 2.609 ? . 3_756 O(2) H(8) 3.354 ? . 1_655 O(2) H(10) 3.109 ? . 1_655 O(3) H(8) 3.170 ? . 3_655 O(3) H(9) 3.598 ? . 3_655 O(3) H(10) 3.320 ? . 3_655 O(4) H(2) 2.929 ? . 2_745 O(4) H(3) 2.529 ? . 2_745 O(4) H(6) 3.041 ? . 3_756 O(4) H(10) 3.414 ? . 3_655 O(5) H(2) 2.775 ? . 4_454 O(5) H(3) 3.514 ? . 4_454 C(1) H(3) 3.514 ? . 4_454 C(1) H(6) 3.162 ? . 3_756 C(1) H(10) 2.833 ? . 1_655 C(2) H(6) 3.430 ? . 3_756 C(2) H(10) 3.003 ? . 1_655 C(2) H(12) 3.025 ? . 1_655 C(3) H(10) 3.546 ? . 1_655 C(3) H(12) 3.054 ? . 1_655 C(3) H(13) 3.056 ? . 4_555 C(4) H(7) 3.065 ? . 2_755 C(4) H(12) 3.142 ? . 1_655 C(4) H(13) 3.286 ? . 4_555 C(4) H(14) 3.099 ? . 4_555 C(5) H(1) 3.553 ? . 4_555 C(5) H(7) 2.941 ? . 2_755 C(5) H(12) 3.241 ? . 1_655 C(5) H(14) 3.042 ? . 4_555 C(6) H(1) 3.407 ? . 4_555 C(6) H(5) 3.221 ? . 1_655 C(6) H(12) 3.189 ? . 1_655 C(6) H(14) 3.598 ? . 4_555 C(6) H(15) 3.128 ? . 1_655 C(7) H(5) 3.006 ? . 1_655 C(7) H(6) 3.122 ? . 3_756 C(7) H(10) 3.496 ? . 1_655 C(7) H(12) 3.101 ? . 1_655 C(7) H(15) 3.106 ? . 1_655 C(8) H(3) 3.268 ? . 2_745 C(8) H(6) 3.595 ? . 3_756 C(8) H(10) 3.115 ? . 3_655 C(8) H(11) 3.590 ? . 3_655 C(9) H(9) 3.207 ? . 3_655 C(9) H(10) 3.474 ? . 3_655 C(9) H(11) 3.247 ? . 3_655 C(10) H(4) 2.973 ? . 1_455 C(10) H(7) 3.508 ? . 3_756 C(10) H(9) 3.066 ? . 3_655 C(11) H(2) 3.283 ? . 4_455 C(11) H(4) 3.353 ? . 1_455 C(11) H(6) 3.433 ? . 3_656 C(11) H(7) 3.359 ? . 3_756 C(11) H(9) 3.518 ? . 3_655 C(12) H(4) 3.405 ? . 3_756 C(14) H(3) 3.373 ? . 2_745 C(14) H(11) 3.128 ? . 3_655 C(15) H(2) 3.481 ? . 4_454 C(15) H(8) 3.485 ? . 3_655 C(16) H(3) 3.447 ? . 4_354 C(18) H(2) 3.455 ? . 4_454 H(1) F(1) 2.940 ? . 4_454 H(1) F(2) 3.484 ? . 4_554 H(1) C(5) 3.553 ? . 4_454 H(1) C(6) 3.407 ? . 4_454 H(1) H(3) 3.294 ? . 4_454 H(1) H(11) 3.581 ? . 4_555 H(1) H(12) 3.548 ? . 1_655 H(1) H(13) 3.024 ? . 4_555 H(2) F(2) 2.552 ? . 4_554 H(2) O(4) 2.929 ? . 2_755 H(2) O(5) 2.775 ? . 4_555 H(2) C(11) 3.283 ? . 4_554 H(2) C(15) 3.481 ? . 4_555 H(2) C(18) 3.455 ? . 4_555 H(2) H(7) 2.828 ? . 2_755 H(2) H(9) 3.300 ? . 4_555 H(2) H(13) 3.420 ? . 4_555 H(2) H(14) 3.275 ? . 4_555 H(3) Ru(1) 3.509 ? . 4_555 H(3) O(1) 2.787 ? . 4_555 H(3) O(4) 2.529 ? . 2_755 H(3) O(5) 3.514 ? . 4_555 H(3) C(1) 3.514 ? . 4_555 H(3) C(8) 3.268 ? . 2_755 H(3) C(14) 3.373 ? . 2_755 H(3) C(16) 3.447 ? . 4_655 H(3) H(1) 3.294 ? . 4_555 H(3) H(7) 2.635 ? . 2_755 H(3) H(10) 2.820 ? . 4_655 H(3) H(11) 3.207 ? . 4_655 H(3) H(14) 3.161 ? . 4_555 H(4) F(2) 3.113 ? . 1_655 H(4) C(10) 2.973 ? . 1_655 H(4) C(11) 3.353 ? . 1_655 H(4) C(12) 3.405 ? . 3_756 H(4) H(5) 2.299 ? . 1_655 H(4) H(6) 2.615 ? . 3_756 H(4) H(8) 3.579 ? . 1_655 H(4) H(15) 3.082 ? . 1_655 H(5) F(1) 2.597 ? . 1_455 H(5) F(3) 3.479 ? . 3_756 H(5) C(6) 3.221 ? . 1_455 H(5) C(7) 3.006 ? . 1_455 H(5) H(4) 2.299 ? . 1_455 H(5) H(9) 3.206 ? . 3_655 H(6) F(2) 3.052 ? . 3_656 H(6) O(2) 2.609 ? . 3_756 H(6) O(4) 3.041 ? . 3_756 H(6) C(1) 3.162 ? . 3_756 H(6) C(2) 3.430 ? . 3_756 H(6) C(7) 3.122 ? . 3_756 H(6) C(8) 3.595 ? . 3_756 H(6) C(11) 3.433 ? . 3_656 H(6) H(4) 2.615 ? . 3_756 H(6) H(9) 2.988 ? . 1_556 H(7) C(4) 3.065 ? . 2_745 H(7) C(5) 2.941 ? . 2_745 H(7) C(10) 3.508 ? . 3_756 H(7) C(11) 3.359 ? . 3_756 H(7) H(2) 2.828 ? . 2_745 H(7) H(3) 2.635 ? . 2_745 H(7) H(11) 3.196 ? . 3_655 H(7) H(12) 3.346 ? . 2_645 H(8) O(2) 3.354 ? . 1_455 H(8) O(3) 3.170 ? . 3_655 H(8) C(15) 3.485 ? . 3_655 H(8) H(4) 3.579 ? . 1_455 H(8) H(8) 2.521 ? . 3_655 H(9) F(2) 3.159 ? . 1_554 H(9) O(3) 3.598 ? . 3_655 H(9) C(9) 3.207 ? . 3_655 H(9) C(10) 3.066 ? . 3_655 H(9) C(11) 3.518 ? . 3_655 H(9) H(2) 3.300 ? . 4_454 H(9) H(5) 3.206 ? . 3_655 H(9) H(6) 2.988 ? . 1_554 H(10) F(1) 3.442 ? . 4_354 H(10) O(1) 3.236 ? . 1_455 H(10) O(2) 3.109 ? . 1_455 H(10) O(3) 3.320 ? . 3_655 H(10) O(4) 3.414 ? . 3_655 H(10) C(1) 2.833 ? . 1_455 H(10) C(2) 3.003 ? . 1_455 H(10) C(3) 3.546 ? . 1_455 H(10) C(7) 3.496 ? . 1_455 H(10) C(8) 3.115 ? . 3_655 H(10) C(9) 3.474 ? . 3_655 H(10) H(3) 2.820 ? . 4_354 H(11) F(1) 3.513 ? . 4_354 H(11) C(8) 3.590 ? . 3_655 H(11) C(9) 3.247 ? . 3_655 H(11) C(14) 3.128 ? . 3_655 H(11) H(1) 3.581 ? . 4_454 H(11) H(3) 3.207 ? . 4_354 H(11) H(7) 3.196 ? . 3_655 H(12) F(1) 3.069 ? . 4_354 H(12) F(3) 3.315 ? . 2_655 H(12) C(2) 3.025 ? . 1_455 H(12) C(3) 3.054 ? . 1_455 H(12) C(4) 3.142 ? . 1_455 H(12) C(5) 3.241 ? . 1_455 H(12) C(6) 3.189 ? . 1_455 H(12) C(7) 3.101 ? . 1_455 H(12) H(1) 3.548 ? . 1_455 H(12) H(7) 3.346 ? . 2_655 H(13) F(1) 3.379 ? . 4_354 H(13) F(3) 2.657 ? . 2_655 H(13) C(3) 3.056 ? . 4_454 H(13) C(4) 3.286 ? . 4_454 H(13) H(1) 3.024 ? . 4_454 H(13) H(2) 3.420 ? . 4_454 H(14) F(3) 3.582 ? . 2_655 H(14) C(4) 3.099 ? . 4_454 H(14) C(5) 3.042 ? . 4_454 H(14) C(6) 3.598 ? . 4_454 H(14) H(2) 3.275 ? . 4_454 H(14) H(3) 3.161 ? . 4_454 H(15) F(1) 3.179 ? . 1_455 H(15) C(6) 3.128 ? . 1_455 H(15) C(7) 3.106 ? . 1_455 H(15) H(4) 3.082 ? . 1_455 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC766149_r.cif' data_Ru2-o-FPhCO2 _database_code_depnum_ccdc_archive 'CCDC 766149' #TrackingRef 'CCDC766149_r.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H32 F4 O10 Ru2 ' _chemical_formula_moiety 'C36 H32 F4 O10 Ru2 ' _chemical_formula_weight 902.78 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 19.188(7) _cell_length_b 9.225(3) _cell_length_c 20.991(8) _cell_angle_alpha 90.0000 _cell_angle_beta 111.679(5) _cell_angle_gamma 90.0000 _cell_volume 3453(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6172 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 31.0 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour palebrown _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 1.737 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1808.00 _exptl_absorpt_coefficient_mu 0.955 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.784 _exptl_absorpt_correction_T_max 0.981 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 15156 _diffrn_reflns_av_R_equivalents 0.066 _diffrn_reflns_theta_max 30.80 _diffrn_measured_fraction_theta_max 0.873 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 29 _diffrn_ambient_temperature 93.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3010 _reflns_number_gt 2758 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0393 _refine_ls_wR_factor_ref 0.1178 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3004 _refine_ls_number_parameters 271 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.47 _refine_diff_density_min -1.07 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru -0.226500(10) -0.66456(2) 0.541210(10) 0.01691(10) Uani 1.00 1 d . . . F(1) F -0.2307(2) -0.9337(4) 0.72492(18) 0.0339(11) Uani 0.52 1 d P . . F(2) F -0.4396(2) -1.0441(5) 0.5405(2) 0.0391(12) Uani 0.48 1 d P . . F(3) F -0.4207(2) -0.3594(4) 0.5170(2) 0.0342(12) Uani 0.48 1 d P . . F(4) F -0.48073(19) -0.6327(4) 0.30532(19) 0.0297(10) Uani 0.52 1 d P . . O(1) O -0.26796(11) -0.7792(2) 0.60445(10) 0.0211(5) Uani 1.00 1 d . . . O(2) O -0.31512(12) -0.9472(2) 0.52209(11) 0.0223(5) Uani 1.00 1 d . . . O(3) O -0.32522(12) -0.5494(2) 0.49928(10) 0.0224(5) Uani 1.00 1 d . . . O(4) O -0.37210(11) -0.7186(2) 0.41796(10) 0.0222(5) Uani 1.00 1 d . . . O(5) O -0.18113(12) -0.4747(2) 0.61723(11) 0.0249(5) Uani 1.00 1 d . . . C(1) C -0.30251(15) -0.8966(3) 0.58176(15) 0.0205(7) Uani 1.00 1 d . . . C(2) C -0.33081(18) -0.9836(3) 0.62679(16) 0.0242(7) Uani 1.00 1 d . . . C(3) C -0.2905(2) -0.9938(4) 0.69742(19) 0.0347(9) Uani 1.00 1 d . . . C(4) C -0.3149(3) -1.0784(4) 0.7392(2) 0.0502(12) Uani 1.00 1 d . . . C(5) C -0.3832(3) -1.1503(4) 0.7107(2) 0.0533(15) Uani 1.00 1 d . . . C(6) C -0.4258(2) -1.1386(4) 0.6416(2) 0.0469(12) Uani 1.00 1 d . . . C(7) C -0.3983(2) -1.0576(4) 0.6005(2) 0.0372(10) Uani 1.00 1 d . . . C(8) C -0.37615(17) -0.5995(3) 0.44646(15) 0.0212(7) Uani 1.00 1 d . . . C(9) C -0.44592(17) -0.5108(3) 0.41602(17) 0.0252(8) Uani 1.00 1 d . . . C(10) C -0.46502(18) -0.4020(4) 0.45239(17) 0.0295(8) Uani 1.00 1 d . . . C(11) C -0.5318(2) -0.3259(3) 0.4252(2) 0.0353(10) Uani 1.00 1 d . . . C(12) C -0.58146(19) -0.3566(4) 0.3586(2) 0.0322(9) Uani 1.00 1 d . . . C(13) C -0.56210(18) -0.4616(4) 0.32007(19) 0.0315(8) Uani 1.00 1 d . . . C(14) C -0.49566(17) -0.5365(3) 0.34843(17) 0.0254(7) Uani 1.00 1 d . . . C(15) C -0.10195(18) -0.4425(3) 0.63994(18) 0.0299(8) Uani 1.00 1 d . . . C(16) C -0.0921(2) -0.3058(4) 0.6817(2) 0.0375(9) Uani 1.00 1 d . . . C(17) C -0.1688(2) -0.2329(5) 0.6512(4) 0.0815(17) Uani 1.00 1 d . . . C(18) C -0.2196(2) -0.3371(3) 0.6079(2) 0.0447(11) Uani 1.00 1 d . . . H(1) H -0.2856 -1.0874 0.7867 0.063 Uiso 1.00 1 c R . . H(2) H -0.4008 -1.2082 0.7391 0.074 Uiso 1.00 1 c R . . H(3) H -0.4731 -1.1854 0.6225 0.060 Uiso 1.00 1 c R . . H(4) H -0.5438 -0.2534 0.4516 0.043 Uiso 1.00 1 c R . . H(5) H -0.6279 -0.3065 0.3397 0.037 Uiso 1.00 1 c R . . H(6) H -0.5948 -0.4814 0.2743 0.037 Uiso 1.00 1 c R . . H(7) H -0.0874 -0.4272 0.6018 0.036 Uiso 1.00 1 c R . . H(8) H -0.0731 -0.5192 0.6673 0.035 Uiso 1.00 1 c R . . H(9) H -0.0799 -0.3276 0.7288 0.043 Uiso 1.00 1 c R . . H(10) H -0.0541 -0.2461 0.6767 0.043 Uiso 1.00 1 c R . . H(11) H -0.1852 -0.2039 0.6868 0.089 Uiso 1.00 1 c R . . H(12) H -0.1660 -0.1505 0.6251 0.088 Uiso 1.00 1 c R . . H(13) H -0.2349 -0.3075 0.5614 0.046 Uiso 1.00 1 c R . . H(14) H -0.2624 -0.3457 0.6201 0.046 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0161(2) 0.0175(2) 0.0147(2) 0.00284(8) 0.00287(14) -0.00177(8) F(1) 0.030(2) 0.045(2) 0.0208(19) -0.0073(18) 0.0019(15) 0.0041(16) F(2) 0.036(2) 0.044(2) 0.029(2) -0.016(2) 0.0026(19) 0.0039(19) F(3) 0.036(2) 0.038(2) 0.023(2) 0.0171(19) 0.0052(19) -0.0013(17) F(4) 0.0233(19) 0.032(2) 0.033(2) 0.0079(15) 0.0097(15) 0.0042(16) O(1) 0.0215(10) 0.0226(12) 0.0170(10) 0.0012(8) 0.0045(8) -0.0023(8) O(2) 0.0236(10) 0.0212(11) 0.0184(10) -0.0011(8) 0.0032(8) -0.0020(8) O(3) 0.0223(10) 0.0213(11) 0.0200(10) 0.0065(8) 0.0037(8) -0.0028(8) O(4) 0.0195(10) 0.0221(12) 0.0206(10) 0.0050(8) 0.0024(8) -0.0001(9) O(5) 0.0205(10) 0.0204(11) 0.0310(11) 0.0022(8) 0.0064(9) -0.0027(9) C(1) 0.0139(13) 0.0237(16) 0.0211(14) 0.0067(12) 0.0032(11) 0.0009(12) C(2) 0.0263(15) 0.0236(16) 0.0243(15) 0.0080(12) 0.0111(13) 0.0014(12) C(3) 0.045(2) 0.033(2) 0.0284(17) 0.0174(16) 0.0162(16) 0.0050(14) C(4) 0.088(3) 0.040(2) 0.031(2) 0.027(2) 0.032(2) 0.0108(17) C(5) 0.091(3) 0.027(2) 0.068(3) 0.009(2) 0.059(3) 0.0135(19) C(6) 0.048(2) 0.030(2) 0.071(3) -0.0019(18) 0.032(2) 0.008(2) C(7) 0.0377(19) 0.0247(18) 0.056(2) 0.0019(15) 0.0246(18) 0.0067(16) C(8) 0.0217(14) 0.0241(16) 0.0175(14) 0.0044(12) 0.0069(12) 0.0035(12) C(9) 0.0176(14) 0.0267(17) 0.0311(16) 0.0057(12) 0.0087(13) 0.0037(13) C(10) 0.0255(16) 0.0338(19) 0.0269(16) 0.0039(14) 0.0069(13) -0.0015(14) C(11) 0.033(2) 0.034(2) 0.040(2) 0.0133(14) 0.0142(17) -0.0004(14) C(12) 0.0203(16) 0.0352(19) 0.037(2) 0.0106(13) 0.0054(15) 0.0069(15) C(13) 0.0250(16) 0.0318(18) 0.0352(18) 0.0021(14) 0.0081(14) 0.0036(15) C(14) 0.0223(15) 0.0234(16) 0.0284(16) 0.0004(12) 0.0068(13) 0.0018(13) C(15) 0.0231(15) 0.0312(18) 0.0343(17) 0.0014(13) 0.0093(14) -0.0024(14) C(16) 0.0260(17) 0.0285(17) 0.053(2) -0.0058(14) 0.0091(17) -0.0130(17) C(17) 0.029(2) 0.027(2) 0.164(6) -0.0032(18) 0.008(2) -0.019(3) C(18) 0.040(2) 0.032(2) 0.043(2) 0.0113(15) -0.0081(19) -0.0100(15) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2669(9) yes . 7_436 Ru(1) O(1) 2.072(2) yes . . Ru(1) O(2) 2.062(2) yes . 7_436 Ru(1) O(3) 2.064(2) yes . . Ru(1) O(4) 2.0685(19) yes . 7_436 Ru(1) O(5) 2.312(2) yes . . F(1) C(3) 1.212(5) yes . . F(2) C(7) 1.222(5) yes . . F(3) C(10) 1.365(4) yes . . F(4) C(14) 1.371(5) yes . . O(1) C(1) 1.267(3) yes . . O(2) C(1) 1.273(3) yes . . O(3) C(8) 1.264(3) yes . . O(4) C(8) 1.267(3) yes . . O(5) C(15) 1.445(3) yes . . O(5) C(18) 1.445(4) yes . . C(1) C(2) 1.487(5) yes . . C(2) C(3) 1.399(4) yes . . C(2) C(7) 1.386(4) yes . . C(3) C(4) 1.379(6) yes . . C(4) C(5) 1.392(7) yes . . C(5) C(6) 1.381(6) yes . . C(6) C(7) 1.383(7) yes . . C(8) C(9) 1.496(4) yes . . C(9) C(10) 1.390(5) yes . . C(9) C(14) 1.407(4) yes . . C(10) C(11) 1.385(4) yes . . C(11) C(12) 1.400(5) yes . . C(12) C(13) 1.397(5) yes . . C(13) C(14) 1.377(4) yes . . C(15) C(16) 1.506(5) yes . . C(16) C(17) 1.527(5) yes . . C(17) C(18) 1.431(6) yes . . C(4) H(1) 0.950 no . . C(5) H(2) 0.950 no . . C(6) H(3) 0.950 no . . C(11) H(4) 0.950 no . . C(12) H(5) 0.950 no . . C(13) H(6) 0.950 no . . C(15) H(7) 0.950 no . . C(15) H(8) 0.950 no . . C(16) H(9) 0.950 no . . C(16) H(10) 0.950 no . . C(17) H(11) 0.950 no . . C(17) H(12) 0.950 no . . C(18) H(13) 0.950 no . . C(18) H(14) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 89.73(5) yes 7_436 . . Ru(1) Ru(1) O(2) 89.74(5) yes 7_436 . 7_436 Ru(1) Ru(1) O(3) 89.37(5) yes 7_436 . . Ru(1) Ru(1) O(4) 89.93(5) yes 7_436 . 7_436 Ru(1) Ru(1) O(5) 174.71(5) yes 7_436 . . O(1) Ru(1) O(2) 179.30(9) yes . . 7_436 O(1) Ru(1) O(3) 91.55(8) yes . . . O(1) Ru(1) O(4) 88.70(8) yes . . 7_436 O(1) Ru(1) O(5) 94.61(8) yes . . . O(2) Ru(1) O(3) 88.89(9) yes 7_436 . . O(2) Ru(1) O(4) 90.86(8) yes 7_436 . 7_436 O(2) Ru(1) O(5) 85.94(8) yes 7_436 . . O(3) Ru(1) O(4) 179.25(8) yes . . 7_436 O(3) Ru(1) O(5) 87.50(7) yes . . . O(4) Ru(1) O(5) 93.18(7) yes 7_436 . . Ru(1) O(1) C(1) 117.8(2) yes . . . Ru(1) O(2) C(1) 118.2(2) yes 7_436 . . Ru(1) O(3) C(8) 118.4(2) yes . . . Ru(1) O(4) C(8) 117.56(16) yes 7_436 . . Ru(1) O(5) C(15) 117.7(2) yes . . . Ru(1) O(5) C(18) 121.90(18) yes . . . C(15) O(5) C(18) 106.7(2) yes . . . O(1) C(1) O(2) 124.5(3) yes . . . O(1) C(1) C(2) 119.0(2) yes . . . O(2) C(1) C(2) 116.5(2) yes . . . C(1) C(2) C(3) 121.4(2) yes . . . C(1) C(2) C(7) 121.4(2) yes . . . C(3) C(2) C(7) 117.3(3) yes . . . F(1) C(3) C(2) 122.0(4) yes . . . F(1) C(3) C(4) 116.2(3) yes . . . C(2) C(3) C(4) 121.8(3) yes . . . C(3) C(4) C(5) 118.9(3) yes . . . C(4) C(5) C(6) 120.8(5) yes . . . C(5) C(6) C(7) 118.9(4) yes . . . F(2) C(7) C(2) 121.0(4) yes . . . F(2) C(7) C(6) 116.5(4) yes . . . C(2) C(7) C(6) 122.3(3) yes . . . O(3) C(8) O(4) 124.7(2) yes . . . O(3) C(8) C(9) 117.0(2) yes . . . O(4) C(8) C(9) 118.3(2) yes . . . C(8) C(9) C(10) 122.4(2) yes . . . C(8) C(9) C(14) 120.4(3) yes . . . C(10) C(9) C(14) 117.2(2) yes . . . F(3) C(10) C(9) 124.0(3) yes . . . F(3) C(10) C(11) 113.9(3) yes . . . C(9) C(10) C(11) 122.1(2) yes . . . C(10) C(11) C(12) 119.6(3) yes . . . C(11) C(12) C(13) 119.3(3) yes . . . C(12) C(13) C(14) 120.0(3) yes . . . F(4) C(14) C(9) 123.0(2) yes . . . F(4) C(14) C(13) 115.2(2) yes . . . C(9) C(14) C(13) 121.8(3) yes . . . O(5) C(15) C(16) 104.8(2) yes . . . C(15) C(16) C(17) 103.3(3) yes . . . C(16) C(17) C(18) 107.2(3) yes . . . O(5) C(18) C(17) 108.0(3) yes . . . C(3) C(4) H(1) 120.5 no . . . C(5) C(4) H(1) 120.5 no . . . C(4) C(5) H(2) 119.6 no . . . C(6) C(5) H(2) 119.6 no . . . C(5) C(6) H(3) 120.6 no . . . C(7) C(6) H(3) 120.6 no . . . C(10) C(11) H(4) 120.2 no . . . C(12) C(11) H(4) 120.2 no . . . C(11) C(12) H(5) 120.3 no . . . C(13) C(12) H(5) 120.3 no . . . C(12) C(13) H(6) 120.0 no . . . C(14) C(13) H(6) 120.0 no . . . O(5) C(15) H(7) 110.6 no . . . O(5) C(15) H(8) 110.6 no . . . C(16) C(15) H(7) 110.6 no . . . C(16) C(15) H(8) 110.6 no . . . H(7) C(15) H(8) 109.5 no . . . C(15) C(16) H(9) 111.0 no . . . C(15) C(16) H(10) 111.0 no . . . C(17) C(16) H(9) 111.0 no . . . C(17) C(16) H(10) 111.0 no . . . H(9) C(16) H(10) 109.5 no . . . C(16) C(17) H(11) 110.0 no . . . C(16) C(17) H(12) 110.0 no . . . C(18) C(17) H(11) 110.0 no . . . C(18) C(17) H(12) 110.1 no . . . H(11) C(17) H(12) 109.5 no . . . O(5) C(18) H(13) 109.8 no . . . O(5) C(18) H(14) 109.8 no . . . C(17) C(18) H(13) 109.8 no . . . C(17) C(18) H(14) 109.8 no . . . H(13) C(18) H(14) 109.5 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Ru(1) O(1) 3.064(2) ? . 7_436 Ru(1) O(2) 3.057(2) ? . . Ru(1) O(3) 3.049(2) ? . 7_436 Ru(1) O(4) 3.0670(16) ? . . Ru(1) C(1) 2.890(3) ? . . Ru(1) C(1) 2.890(3) ? . 7_436 Ru(1) C(8) 2.888(2) ? . . Ru(1) C(8) 2.882(3) ? . 7_436 Ru(1) C(15) 3.247(3) ? . . Ru(1) C(18) 3.312(3) ? . . F(1) O(1) 2.757(4) ? . . F(1) C(1) 2.826(4) ? . . F(1) C(2) 2.285(4) ? . . F(1) C(4) 2.201(7) ? . . F(1) C(4) 3.404(6) ? . 6_456 F(1) C(5) 3.465(7) ? . . F(1) C(5) 3.355(5) ? . 6_456 F(1) C(7) 3.502(4) ? . . F(1) C(13) 3.257(4) ? . 8_535 F(1) C(17) 3.575(7) ? . 1_545 F(2) F(2) 2.452(5) ? . 3_436 F(2) F(3) 2.995(6) ? . 1_545 F(2) O(2) 2.709(5) ? . . F(2) C(1) 2.800(5) ? . . F(2) C(2) 2.271(4) ? . . F(2) C(3) 3.506(4) ? . . F(2) C(5) 3.469(6) ? . . F(2) C(6) 2.217(7) ? . . F(2) C(7) 3.537(4) ? . 3_436 F(2) C(11) 3.547(5) ? . 1_545 F(2) C(11) 3.573(6) ? . 3_446 F(3) F(2) 2.995(6) ? . 1_565 F(3) O(3) 2.658(5) ? . . F(3) C(6) 3.345(7) ? . 1_565 F(3) C(7) 3.234(5) ? . 1_565 F(3) C(8) 2.960(5) ? . . F(3) C(9) 2.433(5) ? . . F(3) C(9) 3.553(6) ? . 3_446 F(3) C(10) 3.333(6) ? . 3_446 F(3) C(11) 2.306(5) ? . . F(3) C(11) 3.398(6) ? . 3_446 F(4) F(4) 2.161(5) ? . 2_455 F(4) O(4) 2.631(3) ? . . F(4) C(5) 3.207(6) ? . 3_436 F(4) C(6) 3.223(6) ? . 3_436 F(4) C(8) 2.916(4) ? . . F(4) C(9) 2.442(5) ? . . F(4) C(13) 2.320(5) ? . . F(4) C(13) 3.420(6) ? . 2_455 F(4) C(14) 3.214(5) ? . 2_455 O(1) Ru(1) 3.064(2) ? . 7_436 O(1) F(1) 2.757(4) ? . . O(1) O(2) 2.248(2) ? . . O(1) O(3) 2.964(2) ? . . O(1) O(4) 2.894(3) ? . 7_436 O(1) O(5) 3.227(3) ? . . O(1) C(2) 2.376(4) ? . . O(1) C(3) 2.922(4) ? . . O(1) C(4) 3.589(4) ? . 6_456 O(1) C(7) 3.564(4) ? . . O(1) C(8) 3.496(4) ? . 7_436 O(1) C(12) 3.490(4) ? . 3_446 O(2) Ru(1) 3.057(2) ? . . O(2) F(2) 2.709(5) ? . . O(2) O(1) 2.248(2) ? . . O(2) O(3) 2.889(3) ? . 7_436 O(2) O(4) 2.942(2) ? . . O(2) O(5) 2.987(3) ? . 7_436 O(2) C(2) 2.350(4) ? . . O(2) C(3) 3.559(4) ? . . O(2) C(7) 2.871(5) ? . . O(2) C(8) 3.579(3) ? . . O(2) C(8) 3.507(4) ? . 7_436 O(2) C(15) 3.337(3) ? . 7_436 O(3) Ru(1) 3.049(2) ? . 7_436 O(3) F(3) 2.658(5) ? . . O(3) O(1) 2.964(2) ? . . O(3) O(2) 2.889(3) ? . 7_436 O(3) O(4) 2.242(2) ? . . O(3) O(5) 3.032(2) ? . . O(3) C(1) 3.590(3) ? . . O(3) C(1) 3.497(4) ? . 7_436 O(3) C(9) 2.357(3) ? . . O(3) C(10) 2.839(3) ? . . O(3) C(18) 3.118(4) ? . . O(4) Ru(1) 3.0670(16) ? . . O(4) F(4) 2.631(3) ? . . O(4) O(1) 2.894(3) ? . 7_436 O(4) O(2) 2.942(2) ? . . O(4) O(3) 2.242(2) ? . . O(4) O(5) 3.187(3) ? . 7_436 O(4) C(1) 3.593(3) ? . . O(4) C(1) 3.513(3) ? . 7_436 O(4) C(9) 2.374(4) ? . . O(4) C(14) 2.831(3) ? . . O(4) C(15) 3.325(4) ? . 7_436 O(5) O(1) 3.227(3) ? . . O(5) O(2) 2.987(3) ? . 7_436 O(5) O(3) 3.032(2) ? . . O(5) O(4) 3.187(3) ? . 7_436 O(5) C(4) 3.190(5) ? . 6_456 O(5) C(16) 2.338(4) ? . . O(5) C(17) 2.327(5) ? . . C(1) Ru(1) 2.890(3) ? . . C(1) Ru(1) 2.890(3) ? . 7_436 C(1) F(1) 2.826(4) ? . . C(1) F(2) 2.800(5) ? . . C(1) O(3) 3.590(3) ? . . C(1) O(3) 3.497(4) ? . 7_436 C(1) O(4) 3.593(3) ? . . C(1) O(4) 3.513(3) ? . 7_436 C(1) C(3) 2.517(5) ? . . C(1) C(7) 2.505(5) ? . . C(2) F(1) 2.285(4) ? . . C(2) F(2) 2.271(4) ? . . C(2) O(1) 2.376(4) ? . . C(2) O(2) 2.350(4) ? . . C(2) C(4) 2.428(5) ? . . C(2) C(5) 2.790(7) ? . . C(2) C(6) 2.425(6) ? . . C(3) F(2) 3.506(4) ? . . C(3) O(1) 2.922(4) ? . . C(3) O(2) 3.559(4) ? . . C(3) C(1) 2.517(5) ? . . C(3) C(5) 2.387(7) ? . . C(3) C(6) 2.766(5) ? . . C(3) C(7) 2.378(4) ? . . C(3) C(17) 3.596(7) ? . 1_545 C(4) F(1) 2.201(7) ? . . C(4) F(1) 3.404(6) ? . 6_446 C(4) O(1) 3.589(4) ? . 6_446 C(4) O(5) 3.190(5) ? . 6_446 C(4) C(2) 2.428(5) ? . . C(4) C(6) 2.411(5) ? . . C(4) C(7) 2.762(5) ? . . C(5) F(1) 3.465(7) ? . . C(5) F(1) 3.355(5) ? . 6_446 C(5) F(2) 3.469(6) ? . . C(5) F(4) 3.207(6) ? . 3_436 C(5) C(2) 2.790(7) ? . . C(5) C(3) 2.387(7) ? . . C(5) C(7) 2.380(7) ? . . C(6) F(2) 2.217(7) ? . . C(6) F(3) 3.345(7) ? . 1_545 C(6) F(4) 3.223(6) ? . 3_436 C(6) C(2) 2.425(6) ? . . C(6) C(3) 2.766(5) ? . . C(6) C(4) 2.411(5) ? . . C(6) C(14) 3.396(5) ? . 3_436 C(7) F(1) 3.502(4) ? . . C(7) F(2) 3.537(4) ? . 3_436 C(7) F(3) 3.234(5) ? . 1_545 C(7) O(1) 3.564(4) ? . . C(7) O(2) 2.871(5) ? . . C(7) C(1) 2.505(5) ? . . C(7) C(3) 2.378(4) ? . . C(7) C(4) 2.762(5) ? . . C(7) C(5) 2.380(7) ? . . C(8) Ru(1) 2.888(2) ? . . C(8) Ru(1) 2.882(3) ? . 7_436 C(8) F(3) 2.960(5) ? . . C(8) F(4) 2.916(4) ? . . C(8) O(1) 3.496(4) ? . 7_436 C(8) O(2) 3.579(3) ? . . C(8) O(2) 3.507(4) ? . 7_436 C(8) C(10) 2.530(5) ? . . C(8) C(14) 2.519(3) ? . . C(9) F(3) 2.433(5) ? . . C(9) F(3) 3.553(6) ? . 3_446 C(9) F(4) 2.442(5) ? . . C(9) O(3) 2.357(3) ? . . C(9) O(4) 2.374(4) ? . . C(9) C(11) 2.428(5) ? . . C(9) C(12) 2.815(4) ? . . C(9) C(13) 2.432(4) ? . . C(10) F(3) 3.333(6) ? . 3_446 C(10) O(3) 2.839(3) ? . . C(10) C(8) 2.530(5) ? . . C(10) C(10) 3.324(5) ? . 3_446 C(10) C(12) 2.407(4) ? . . C(10) C(13) 2.769(4) ? . . C(10) C(14) 2.387(4) ? . . C(11) F(2) 3.547(5) ? . 1_565 C(11) F(2) 3.573(6) ? . 3_446 C(11) F(3) 2.306(5) ? . . C(11) F(3) 3.398(6) ? . 3_446 C(11) C(9) 2.428(5) ? . . C(11) C(13) 2.414(5) ? . . C(11) C(14) 2.770(5) ? . . C(12) O(1) 3.490(4) ? . 3_446 C(12) C(9) 2.815(4) ? . . C(12) C(10) 2.407(4) ? . . C(12) C(14) 2.402(5) ? . . C(13) F(1) 3.257(4) ? . 8_434 C(13) F(4) 2.320(5) ? . . C(13) F(4) 3.420(6) ? . 2_455 C(13) C(9) 2.432(4) ? . . C(13) C(10) 2.769(4) ? . . C(13) C(11) 2.414(5) ? . . C(14) F(4) 3.214(5) ? . 2_455 C(14) O(4) 2.831(3) ? . . C(14) C(6) 3.396(5) ? . 3_436 C(14) C(8) 2.519(3) ? . . C(14) C(10) 2.387(4) ? . . C(14) C(11) 2.770(5) ? . . C(14) C(12) 2.402(5) ? . . C(15) Ru(1) 3.247(3) ? . . C(15) O(2) 3.337(3) ? . 7_436 C(15) O(4) 3.325(4) ? . 7_436 C(15) C(17) 2.379(6) ? . . C(15) C(18) 2.318(5) ? . . C(16) O(5) 2.338(4) ? . . C(16) C(18) 2.381(5) ? . . C(17) F(1) 3.575(7) ? . 1_565 C(17) O(5) 2.327(5) ? . . C(17) C(3) 3.596(7) ? . 1_565 C(17) C(15) 2.379(6) ? . . C(18) Ru(1) 3.312(3) ? . . C(18) O(3) 3.118(4) ? . . C(18) C(15) 2.318(5) ? . . C(18) C(16) 2.381(5) ? . . Ru(1) H(7) 3.321 ? . . Ru(1) H(8) 3.422 ? . . Ru(1) H(13) 3.332 ? . . Ru(1) H(14) 3.566 ? . . F(1) H(1) 2.411 ? . . F(1) H(1) 3.228 ? . 6_456 F(1) H(2) 3.139 ? . 6_456 F(1) H(5) 3.376 ? . 3_446 F(1) H(5) 3.454 ? . 8_535 F(1) H(6) 2.548 ? . 8_535 F(1) H(11) 2.852 ? . 1_545 F(1) H(11) 3.570 ? . 6_446 F(1) H(12) 3.442 ? . 1_545 F(1) H(14) 3.402 ? . 6_446 F(2) H(3) 2.428 ? . . F(2) H(4) 2.907 ? . 1_545 F(2) H(4) 2.775 ? . 3_446 F(2) H(7) 3.226 ? . 7_436 F(3) H(3) 3.185 ? . 1_565 F(3) H(4) 2.455 ? . . F(3) H(13) 3.369 ? . . F(3) H(14) 3.011 ? . . F(4) H(2) 2.574 ? . 3_436 F(4) H(2) 2.831 ? . 4_534 F(4) H(3) 2.624 ? . 3_436 F(4) H(6) 2.471 ? . . F(4) H(6) 2.938 ? . 2_455 F(4) H(8) 3.357 ? . 7_436 F(4) H(10) 3.552 ? . 7_446 O(1) H(1) 2.771 ? . 6_456 O(1) H(4) 3.374 ? . 3_446 O(1) H(5) 2.779 ? . 3_446 O(2) H(4) 3.487 ? . 3_446 O(2) H(7) 2.831 ? . 7_436 O(2) H(12) 3.437 ? . 1_545 O(2) H(13) 3.217 ? . 7_436 O(3) H(4) 3.550 ? . 3_446 O(3) H(12) 3.150 ? . 7_446 O(3) H(13) 2.830 ? . . O(3) H(14) 3.026 ? . . O(4) H(3) 2.909 ? . 3_436 O(4) H(7) 3.349 ? . 7_436 O(4) H(8) 2.961 ? . 7_436 O(5) H(1) 2.551 ? . 6_456 O(5) H(2) 3.565 ? . 6_456 O(5) H(7) 1.990 ? . . O(5) H(8) 1.990 ? . . O(5) H(9) 2.782 ? . . O(5) H(10) 3.114 ? . . O(5) H(11) 2.909 ? . . O(5) H(12) 3.004 ? . . O(5) H(13) 1.981 ? . . O(5) H(14) 1.981 ? . . C(1) H(4) 3.094 ? . 3_446 C(1) H(5) 3.104 ? . 3_446 C(1) H(12) 3.379 ? . 1_545 C(2) H(1) 3.284 ? . . C(2) H(3) 3.279 ? . . C(2) H(4) 3.217 ? . 3_446 C(2) H(5) 2.948 ? . 3_446 C(2) H(11) 3.305 ? . 1_545 C(2) H(12) 3.530 ? . 1_545 C(3) H(1) 2.034 ? . . C(3) H(2) 3.244 ? . . C(3) H(5) 3.136 ? . 3_446 C(3) H(6) 3.505 ? . 8_535 C(3) H(11) 2.867 ? . 1_545 C(3) H(12) 3.574 ? . 1_545 C(4) H(2) 2.036 ? . . C(4) H(3) 3.270 ? . . C(4) H(5) 3.587 ? . 8_535 C(4) H(8) 3.447 ? . 6_446 C(4) H(9) 3.299 ? . 6_446 C(4) H(11) 3.282 ? . 1_545 C(4) H(14) 3.506 ? . 6_446 C(5) H(1) 2.045 ? . . C(5) H(3) 2.036 ? . . C(5) H(6) 3.453 ? . 3_436 C(5) H(8) 3.211 ? . 6_446 C(5) H(9) 3.412 ? . 6_446 C(6) H(1) 3.268 ? . . C(6) H(2) 2.026 ? . . C(6) H(7) 3.494 ? . 5_445 C(6) H(8) 3.260 ? . 5_445 C(7) H(2) 3.239 ? . . C(7) H(3) 2.038 ? . . C(7) H(4) 3.125 ? . 3_446 C(7) H(5) 3.555 ? . 3_446 C(8) H(3) 3.362 ? . 3_436 C(8) H(4) 3.348 ? . 3_446 C(8) H(12) 3.021 ? . 7_446 C(9) H(3) 3.161 ? . 3_436 C(9) H(4) 3.280 ? . . C(9) H(4) 3.591 ? . 3_446 C(9) H(6) 3.286 ? . . C(9) H(10) 3.066 ? . 7_446 C(9) H(12) 2.990 ? . 7_446 C(10) H(4) 2.036 ? . . C(10) H(5) 3.267 ? . . C(10) H(7) 3.518 ? . 7_446 C(10) H(10) 3.174 ? . 7_446 C(10) H(12) 3.496 ? . 7_446 C(11) H(5) 2.051 ? . . C(11) H(6) 3.273 ? . . C(11) H(7) 3.459 ? . 7_446 C(11) H(10) 3.214 ? . 7_446 C(12) H(4) 2.049 ? . . C(12) H(6) 2.045 ? . . C(12) H(9) 3.220 ? . 8_444 C(12) H(10) 3.103 ? . 7_446 C(12) H(11) 3.460 ? . 8_444 C(13) H(2) 3.267 ? . 3_436 C(13) H(3) 3.451 ? . 3_436 C(13) H(4) 3.274 ? . . C(13) H(5) 2.048 ? . . C(13) H(9) 3.229 ? . 8_444 C(13) H(10) 2.921 ? . 7_446 C(13) H(11) 3.295 ? . 8_444 C(14) H(2) 3.190 ? . 3_436 C(14) H(3) 2.754 ? . 3_436 C(14) H(5) 3.260 ? . . C(14) H(6) 2.027 ? . . C(14) H(10) 2.891 ? . 7_446 C(14) H(12) 3.410 ? . 7_446 C(15) H(1) 3.357 ? . 6_456 C(15) H(2) 3.516 ? . 6_456 C(15) H(3) 3.455 ? . 5_555 C(15) H(9) 2.049 ? . . C(15) H(10) 2.049 ? . . C(15) H(11) 3.086 ? . . C(15) H(12) 2.929 ? . . C(15) H(13) 2.769 ? . . C(15) H(14) 3.083 ? . . C(16) H(6) 3.299 ? . 8_545 C(16) H(7) 2.045 ? . . C(16) H(8) 2.045 ? . . C(16) H(9) 3.143 ? . 2_556 C(16) H(10) 3.294 ? . 2_556 C(16) H(11) 2.056 ? . . C(16) H(12) 2.056 ? . . C(16) H(13) 2.962 ? . . C(16) H(14) 3.061 ? . . C(17) H(6) 3.146 ? . 8_545 C(17) H(7) 2.814 ? . . C(17) H(8) 3.163 ? . . C(17) H(9) 2.068 ? . . C(17) H(10) 2.067 ? . . C(17) H(13) 1.967 ? . . C(17) H(14) 1.968 ? . . C(18) H(1) 3.174 ? . 6_456 C(18) H(7) 2.717 ? . . C(18) H(8) 3.113 ? . . C(18) H(9) 2.935 ? . . C(18) H(10) 3.081 ? . . C(18) H(11) 1.970 ? . . C(18) H(12) 1.970 ? . . C(18) H(13) 3.588 ? . 7_446 H(1) F(1) 2.411 ? . . H(1) F(1) 3.228 ? . 6_446 H(1) O(1) 2.771 ? . 6_446 H(1) O(5) 2.551 ? . 6_446 H(1) C(2) 3.284 ? . . H(1) C(3) 2.034 ? . . H(1) C(5) 2.045 ? . . H(1) C(6) 3.268 ? . . H(1) C(15) 3.357 ? . 6_446 H(1) C(18) 3.174 ? . 6_446 H(1) H(2) 2.344 ? . . H(1) H(5) 2.979 ? . 8_535 H(1) H(8) 3.257 ? . 6_446 H(1) H(9) 3.448 ? . 6_446 H(1) H(11) 3.500 ? . 1_545 H(1) H(14) 2.884 ? . 6_446 H(2) F(1) 3.139 ? . 6_446 H(2) F(4) 2.574 ? . 3_436 H(2) F(4) 2.831 ? . 4_535 H(2) O(5) 3.565 ? . 6_446 H(2) C(3) 3.244 ? . . H(2) C(4) 2.036 ? . . H(2) C(6) 2.026 ? . . H(2) C(7) 3.239 ? . . H(2) C(13) 3.267 ? . 3_436 H(2) C(14) 3.190 ? . 3_436 H(2) C(15) 3.516 ? . 6_446 H(2) H(1) 2.344 ? . . H(2) H(3) 2.333 ? . . H(2) H(6) 2.876 ? . 3_436 H(2) H(8) 3.544 ? . 5_445 H(2) H(8) 2.807 ? . 6_446 H(3) F(2) 2.428 ? . . H(3) F(3) 3.185 ? . 1_545 H(3) F(4) 2.624 ? . 3_436 H(3) O(4) 2.909 ? . 3_436 H(3) C(2) 3.279 ? . . H(3) C(4) 3.270 ? . . H(3) C(5) 2.036 ? . . H(3) C(7) 2.038 ? . . H(3) C(8) 3.362 ? . 3_436 H(3) C(9) 3.161 ? . 3_436 H(3) C(13) 3.451 ? . 3_436 H(3) C(14) 2.754 ? . 3_436 H(3) C(15) 3.455 ? . 5_445 H(3) H(2) 2.333 ? . . H(3) H(4) 3.393 ? . 1_545 H(3) H(7) 3.158 ? . 5_445 H(3) H(8) 2.872 ? . 5_445 H(4) F(2) 2.907 ? . 1_565 H(4) F(2) 2.775 ? . 3_446 H(4) F(3) 2.455 ? . . H(4) O(1) 3.374 ? . 3_446 H(4) O(2) 3.487 ? . 3_446 H(4) O(3) 3.550 ? . 3_446 H(4) C(1) 3.094 ? . 3_446 H(4) C(2) 3.217 ? . 3_446 H(4) C(7) 3.125 ? . 3_446 H(4) C(8) 3.348 ? . 3_446 H(4) C(9) 3.280 ? . . H(4) C(9) 3.591 ? . 3_446 H(4) C(10) 2.036 ? . . H(4) C(12) 2.049 ? . . H(4) C(13) 3.274 ? . . H(4) H(3) 3.393 ? . 1_565 H(4) H(5) 2.357 ? . . H(4) H(7) 3.530 ? . 7_446 H(5) F(1) 3.376 ? . 3_446 H(5) F(1) 3.454 ? . 8_434 H(5) O(1) 2.779 ? . 3_446 H(5) C(1) 3.104 ? . 3_446 H(5) C(2) 2.948 ? . 3_446 H(5) C(3) 3.136 ? . 3_446 H(5) C(4) 3.587 ? . 8_434 H(5) C(7) 3.555 ? . 3_446 H(5) C(10) 3.267 ? . . H(5) C(11) 2.051 ? . . H(5) C(13) 2.048 ? . . H(5) C(14) 3.260 ? . . H(5) H(1) 2.979 ? . 8_434 H(5) H(4) 2.357 ? . . H(5) H(6) 2.353 ? . . H(5) H(9) 3.064 ? . 8_444 H(5) H(11) 2.986 ? . 8_444 H(6) F(1) 2.548 ? . 8_434 H(6) F(4) 2.471 ? . . H(6) F(4) 2.938 ? . 2_455 H(6) C(3) 3.505 ? . 8_434 H(6) C(5) 3.453 ? . 3_436 H(6) C(9) 3.286 ? . . H(6) C(11) 3.273 ? . . H(6) C(12) 2.045 ? . . H(6) C(14) 2.027 ? . . H(6) C(16) 3.299 ? . 8_444 H(6) C(17) 3.146 ? . 8_444 H(6) H(2) 2.876 ? . 3_436 H(6) H(5) 2.353 ? . . H(6) H(9) 3.053 ? . 8_444 H(6) H(10) 3.383 ? . 7_446 H(6) H(10) 3.224 ? . 8_444 H(6) H(11) 2.637 ? . 8_444 H(6) H(12) 3.161 ? . 8_444 H(7) Ru(1) 3.321 ? . . H(7) F(2) 3.226 ? . 7_436 H(7) O(2) 2.831 ? . 7_436 H(7) O(4) 3.349 ? . 7_436 H(7) O(5) 1.990 ? . . H(7) C(6) 3.494 ? . 5_555 H(7) C(10) 3.518 ? . 7_446 H(7) C(11) 3.459 ? . 7_446 H(7) C(16) 2.045 ? . . H(7) C(17) 2.814 ? . . H(7) C(18) 2.717 ? . . H(7) H(3) 3.158 ? . 5_555 H(7) H(4) 3.530 ? . 7_446 H(7) H(8) 1.551 ? . . H(7) H(9) 2.772 ? . . H(7) H(10) 2.219 ? . . H(7) H(12) 3.094 ? . . H(7) H(13) 2.858 ? . . H(7) H(14) 3.598 ? . . H(8) Ru(1) 3.422 ? . . H(8) F(4) 3.357 ? . 7_436 H(8) O(4) 2.961 ? . 7_436 H(8) O(5) 1.990 ? . . H(8) C(4) 3.447 ? . 6_456 H(8) C(5) 3.211 ? . 6_456 H(8) C(6) 3.260 ? . 5_555 H(8) C(16) 2.045 ? . . H(8) C(17) 3.163 ? . . H(8) C(18) 3.113 ? . . H(8) H(1) 3.257 ? . 6_456 H(8) H(2) 3.544 ? . 5_555 H(8) H(2) 2.807 ? . 6_456 H(8) H(3) 2.872 ? . 5_555 H(8) H(7) 1.551 ? . . H(8) H(8) 3.568 ? . 2_556 H(8) H(9) 2.221 ? . . H(8) H(9) 3.431 ? . 2_556 H(8) H(10) 2.543 ? . . H(9) O(5) 2.782 ? . . H(9) C(4) 3.299 ? . 6_456 H(9) C(5) 3.412 ? . 6_456 H(9) C(12) 3.220 ? . 8_545 H(9) C(13) 3.229 ? . 8_545 H(9) C(15) 2.049 ? . . H(9) C(16) 3.143 ? . 2_556 H(9) C(17) 2.068 ? . . H(9) C(18) 2.935 ? . . H(9) H(1) 3.448 ? . 6_456 H(9) H(5) 3.064 ? . 8_545 H(9) H(6) 3.053 ? . 8_545 H(9) H(7) 2.772 ? . . H(9) H(8) 2.221 ? . . H(9) H(8) 3.431 ? . 2_556 H(9) H(9) 2.858 ? . 2_556 H(9) H(10) 1.551 ? . . H(9) H(10) 2.710 ? . 2_556 H(9) H(11) 2.202 ? . . H(9) H(12) 2.735 ? . . H(9) H(14) 3.406 ? . . H(10) F(4) 3.552 ? . 7_446 H(10) O(5) 3.114 ? . . H(10) C(9) 3.066 ? . 7_446 H(10) C(10) 3.174 ? . 7_446 H(10) C(11) 3.214 ? . 7_446 H(10) C(12) 3.103 ? . 7_446 H(10) C(13) 2.921 ? . 7_446 H(10) C(14) 2.891 ? . 7_446 H(10) C(15) 2.049 ? . . H(10) C(16) 3.294 ? . 2_556 H(10) C(17) 2.067 ? . . H(10) C(18) 3.081 ? . . H(10) H(6) 3.383 ? . 7_446 H(10) H(6) 3.224 ? . 8_545 H(10) H(7) 2.219 ? . . H(10) H(8) 2.543 ? . . H(10) H(9) 1.551 ? . . H(10) H(9) 2.710 ? . 2_556 H(10) H(10) 3.011 ? . 2_556 H(10) H(11) 2.630 ? . . H(10) H(12) 2.200 ? . . H(10) H(13) 3.466 ? . . H(11) F(1) 2.852 ? . 1_565 H(11) F(1) 3.570 ? . 6_456 H(11) O(5) 2.909 ? . . H(11) C(2) 3.305 ? . 1_565 H(11) C(3) 2.867 ? . 1_565 H(11) C(4) 3.282 ? . 1_565 H(11) C(12) 3.460 ? . 8_545 H(11) C(13) 3.295 ? . 8_545 H(11) C(15) 3.086 ? . . H(11) C(16) 2.056 ? . . H(11) C(18) 1.970 ? . . H(11) H(1) 3.500 ? . 1_565 H(11) H(5) 2.986 ? . 8_545 H(11) H(6) 2.637 ? . 8_545 H(11) H(9) 2.202 ? . . H(11) H(10) 2.630 ? . . H(11) H(12) 1.551 ? . . H(11) H(13) 2.627 ? . . H(11) H(14) 2.082 ? . . H(12) F(1) 3.442 ? . 1_565 H(12) O(2) 3.437 ? . 1_565 H(12) O(3) 3.150 ? . 7_446 H(12) O(5) 3.004 ? . . H(12) C(1) 3.379 ? . 1_565 H(12) C(2) 3.530 ? . 1_565 H(12) C(3) 3.574 ? . 1_565 H(12) C(8) 3.021 ? . 7_446 H(12) C(9) 2.990 ? . 7_446 H(12) C(10) 3.496 ? . 7_446 H(12) C(14) 3.410 ? . 7_446 H(12) C(15) 2.929 ? . . H(12) C(16) 2.056 ? . . H(12) C(18) 1.970 ? . . H(12) H(6) 3.161 ? . 8_545 H(12) H(7) 3.094 ? . . H(12) H(9) 2.735 ? . . H(12) H(10) 2.200 ? . . H(12) H(11) 1.551 ? . . H(12) H(13) 2.082 ? . . H(12) H(14) 2.557 ? . . H(13) Ru(1) 3.332 ? . . H(13) F(3) 3.369 ? . . H(13) O(2) 3.217 ? . 7_436 H(13) O(3) 2.830 ? . . H(13) O(5) 1.981 ? . . H(13) C(15) 2.769 ? . . H(13) C(16) 2.962 ? . . H(13) C(17) 1.967 ? . . H(13) C(18) 3.588 ? . 7_446 H(13) H(7) 2.858 ? . . H(13) H(10) 3.466 ? . . H(13) H(11) 2.627 ? . . H(13) H(12) 2.082 ? . . H(13) H(13) 2.645 ? . 7_446 H(13) H(14) 1.551 ? . . H(14) Ru(1) 3.566 ? . . H(14) F(1) 3.402 ? . 6_456 H(14) F(3) 3.011 ? . . H(14) O(3) 3.026 ? . . H(14) O(5) 1.981 ? . . H(14) C(4) 3.506 ? . 6_456 H(14) C(15) 3.083 ? . . H(14) C(16) 3.061 ? . . H(14) C(17) 1.968 ? . . H(14) H(1) 2.884 ? . 6_456 H(14) H(7) 3.598 ? . . H(14) H(9) 3.406 ? . . H(14) H(11) 2.082 ? . . H(14) H(12) 2.557 ? . . H(14) H(13) 1.551 ? . . #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC766150_r.cif' data_Ru2-p-FPhCO2 _database_code_depnum_ccdc_archive 'CCDC 766150' #TrackingRef 'CCDC766150_r.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H32 F4 O10 Ru2 ' _chemical_formula_moiety 'C36 H32 F4 O10 Ru2 ' _chemical_formula_weight 902.78 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.0627(19) _cell_length_b 17.772(3) _cell_length_c 11.225(2) _cell_angle_alpha 90.0000 _cell_angle_beta 109.466(2) _cell_angle_gamma 90.0000 _cell_volume 1704.6(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5183 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 103.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.759 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 904.00 _exptl_absorpt_coefficient_mu 0.968 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.759 _exptl_absorpt_correction_T_max 0.865 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 13003 _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_theta_max 27.51 _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.985 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_ambient_temperature 103.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3868 _reflns_number_gt 3177 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0313 _refine_ls_wR_factor_ref 0.0821 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3868 _refine_ls_number_parameters 251 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0005Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.34 _refine_diff_density_min -0.66 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.61022(2) 0.473630(10) 1.06735(2) 0.01930(6) Uani 1.00 1 d . . . F(1) F 0.6311(2) 0.27716(16) 0.40320(19) 0.0753(7) Uani 1.00 1 d . . . F(4) F -0.0028(2) 0.13107(10) 1.0835(2) 0.0502(5) Uani 1.00 1 d . . . O(1) O 0.4852(2) 0.37988(10) 1.08239(16) 0.0248(4) Uani 1.00 1 d . . . O(2) O 0.2664(2) 0.43031(10) 0.94574(16) 0.0239(4) Uani 1.00 1 d . . . O(3) O 0.6531(2) 0.42543(10) 0.91493(16) 0.0237(4) Uani 1.00 1 d . . . O(4) O 0.4353(2) 0.47870(10) 0.78161(17) 0.0234(4) Uani 1.00 1 d . . . O(5) O 0.8494(2) 0.42437(11) 1.20056(16) 0.0263(4) Uani 1.00 1 d . . . C(1) C 0.3405(2) 0.37821(15) 1.0187(2) 0.0230(6) Uani 1.00 1 d . . . C(2) C 0.2499(3) 0.31083(15) 1.0327(2) 0.0241(6) Uani 1.00 1 d . . . C(3) C 0.3114(3) 0.26395(16) 1.1361(2) 0.0300(7) Uani 1.00 1 d . . . C(4) C 0.2256(3) 0.20298(17) 1.1545(2) 0.0326(7) Uani 1.00 1 d . . . C(5) C 0.0821(3) 0.19045(16) 1.0667(3) 0.0352(8) Uani 1.00 1 d . . . C(6) C 0.0185(3) 0.23454(17) 0.9603(3) 0.0361(7) Uani 1.00 1 d . . . C(7) C 0.1034(3) 0.29610(16) 0.9450(2) 0.0301(7) Uani 1.00 1 d . . . C(8) C 0.5553(2) 0.43665(14) 0.8047(2) 0.0215(5) Uani 1.00 1 d . . . C(9) C 0.5803(2) 0.39660(15) 0.6976(2) 0.0224(6) Uani 1.00 1 d . . . C(10) C 0.6849(3) 0.33734(16) 0.7201(2) 0.0284(6) Uani 1.00 1 d . . . C(11) C 0.7019(3) 0.29603(19) 0.6213(2) 0.0367(8) Uani 1.00 1 d . . . C(12) C 0.6150(3) 0.3171(2) 0.5009(3) 0.0449(9) Uani 1.00 1 d . . . C(13) C 0.5112(3) 0.3758(2) 0.4746(2) 0.0471(9) Uani 1.00 1 d . . . C(14) C 0.4928(3) 0.41562(19) 0.5746(2) 0.0341(7) Uani 1.00 1 d . . . C(15) C 0.9179(3) 0.4666(2) 1.3154(2) 0.0396(8) Uani 1.00 1 d . . . C(16) C 1.0941(3) 0.46556(19) 1.3416(3) 0.0395(8) Uani 1.00 1 d . . . C(17) C 1.1029(3) 0.4580(2) 1.2106(3) 0.0450(9) Uani 1.00 1 d . . . C(18) C 0.9704(3) 0.4077(2) 1.1474(2) 0.0373(8) Uani 1.00 1 d . . . H(1) H 0.4127 0.2736 1.1947 0.036 Uiso 1.00 1 c R . . H(2) H 0.2657 0.1710 1.2259 0.040 Uiso 1.00 1 c R . . H(3) H -0.0805 0.2228 0.8998 0.042 Uiso 1.00 1 c R . . H(4) H 0.0616 0.3284 0.8743 0.035 Uiso 1.00 1 c R . . H(5) H 0.7457 0.3249 0.8046 0.034 Uiso 1.00 1 c R . . H(6) H 0.7716 0.2544 0.6363 0.044 Uiso 1.00 1 c R . . H(7) H 0.4533 0.3888 0.3897 0.054 Uiso 1.00 1 c R . . H(8) H 0.4201 0.4560 0.5590 0.040 Uiso 1.00 1 c R . . H(9) H 0.8937 0.4437 1.3831 0.045 Uiso 1.00 1 c R . . H(10) H 0.8800 0.5169 1.3048 0.045 Uiso 1.00 1 c R . . H(11) H 1.1417 0.5109 1.3808 0.044 Uiso 1.00 1 c R . . H(12) H 1.1421 0.4240 1.3932 0.044 Uiso 1.00 1 c R . . H(13) H 1.0905 0.5055 1.1695 0.054 Uiso 1.00 1 c R . . H(14) H 1.1995 0.4362 1.2128 0.053 Uiso 1.00 1 c R . . H(15) H 0.9335 0.4168 1.0590 0.045 Uiso 1.00 1 c R . . H(16) H 1.0019 0.3566 1.1628 0.045 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.01546(12) 0.02257(13) 0.01765(12) 0.00213(8) 0.00255(8) -0.00031(8) F(1) 0.0610(14) 0.116(2) 0.0362(10) 0.0449(14) -0.0012(9) -0.0331(12) F(4) 0.0410(10) 0.0314(9) 0.0784(14) -0.0041(8) 0.0202(10) 0.0125(9) O(1) 0.0192(8) 0.0280(9) 0.0246(9) 0.0018(7) 0.0037(7) 0.0041(7) O(2) 0.0180(8) 0.0267(9) 0.0239(8) 0.0012(7) 0.0029(6) 0.0007(7) O(3) 0.0193(8) 0.0285(9) 0.0205(8) 0.0040(7) 0.0028(6) -0.0011(7) O(4) 0.0196(9) 0.0298(10) 0.0189(8) 0.0046(7) 0.0039(7) -0.0010(7) O(5) 0.0179(8) 0.0333(10) 0.0248(8) 0.0034(7) 0.0034(7) -0.0024(8) C(1) 0.0217(12) 0.0256(13) 0.0215(12) 0.0010(10) 0.0069(9) -0.0036(10) C(2) 0.0226(12) 0.0241(12) 0.0264(12) 0.0029(10) 0.0091(10) -0.0008(10) C(3) 0.0273(14) 0.0326(15) 0.0293(13) 0.0036(11) 0.0084(11) 0.0001(11) C(4) 0.0353(15) 0.0299(15) 0.0347(15) 0.0056(12) 0.0143(12) 0.0083(12) C(5) 0.0309(15) 0.0231(14) 0.0549(19) 0.0002(11) 0.0189(14) 0.0025(12) C(6) 0.0276(15) 0.0302(15) 0.0465(17) 0.0003(12) 0.0071(12) 0.0004(13) C(7) 0.0262(13) 0.0278(14) 0.0344(14) 0.0017(11) 0.0076(11) -0.0008(11) C(8) 0.0176(11) 0.0239(12) 0.0215(11) -0.0018(9) 0.0046(9) 0.0007(9) C(9) 0.0195(11) 0.0242(12) 0.0224(11) -0.0017(9) 0.0055(9) -0.0005(9) C(10) 0.0251(13) 0.0321(14) 0.0274(13) 0.0028(11) 0.0079(10) 0.0009(11) C(11) 0.0311(15) 0.0409(17) 0.0372(16) 0.0094(13) 0.0101(12) -0.0042(13) C(12) 0.0346(17) 0.065(2) 0.0322(15) 0.0133(15) 0.0068(13) -0.0166(15) C(13) 0.0361(17) 0.073(2) 0.0251(14) 0.0195(17) 0.0006(12) -0.0062(15) C(14) 0.0262(13) 0.0460(17) 0.0269(13) 0.0083(12) 0.0046(11) -0.0044(12) C(15) 0.0260(14) 0.060(2) 0.0258(14) 0.0117(13) -0.0004(11) -0.0147(13) C(16) 0.0207(14) 0.0489(19) 0.0406(17) 0.0051(12) -0.0007(12) -0.0124(14) C(17) 0.0283(16) 0.055(2) 0.0500(19) -0.0047(14) 0.0106(14) -0.0036(16) C(18) 0.0248(14) 0.054(2) 0.0323(14) 0.0091(13) 0.0088(11) -0.0084(14) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(1) 2.2677(6) yes . 3_667 Ru(1) O(1) 2.0531(18) yes . . Ru(1) O(2) 2.0728(18) yes . 3_667 Ru(1) O(3) 2.0630(19) yes . . Ru(1) O(4) 2.056(2) yes . 3_667 Ru(1) O(5) 2.3537(15) yes . . F(1) C(12) 1.355(4) yes . . F(4) C(5) 1.356(3) yes . . O(1) C(1) 1.267(2) yes . . O(2) C(1) 1.270(2) yes . . O(3) C(8) 1.275(2) yes . . O(4) C(8) 1.273(3) yes . . O(5) C(15) 1.441(3) yes . . O(5) C(18) 1.444(3) yes . . C(1) C(2) 1.490(3) yes . . C(2) C(3) 1.386(3) yes . . C(2) C(7) 1.389(3) yes . . C(3) C(4) 1.388(4) yes . . C(4) C(5) 1.363(3) yes . . C(5) C(6) 1.383(4) yes . . C(6) C(7) 1.381(4) yes . . C(8) C(9) 1.479(3) yes . . C(9) C(10) 1.383(3) yes . . C(9) C(14) 1.385(3) yes . . C(10) C(11) 1.381(4) yes . . C(11) C(12) 1.370(4) yes . . C(12) C(13) 1.369(5) yes . . C(13) C(14) 1.384(4) yes . . C(15) C(16) 1.524(4) yes . . C(16) C(17) 1.505(5) yes . . C(17) C(18) 1.476(4) yes . . C(3) H(1) 0.950 no . . C(4) H(2) 0.950 no . . C(6) H(3) 0.950 no . . C(7) H(4) 0.950 no . . C(10) H(5) 0.950 no . . C(11) H(6) 0.950 no . . C(13) H(7) 0.950 no . . C(14) H(8) 0.950 no . . C(15) H(9) 0.950 no . . C(15) H(10) 0.950 no . . C(16) H(11) 0.950 no . . C(16) H(12) 0.950 no . . C(17) H(13) 0.950 no . . C(17) H(14) 0.950 no . . C(18) H(15) 0.950 no . . C(18) H(16) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(1) Ru(1) O(1) 90.15(4) yes 3_667 . . Ru(1) Ru(1) O(2) 89.35(4) yes 3_667 . 3_667 Ru(1) Ru(1) O(3) 89.22(4) yes 3_667 . . Ru(1) Ru(1) O(4) 90.30(4) yes 3_667 . 3_667 Ru(1) Ru(1) O(5) 175.90(5) yes 3_667 . . O(1) Ru(1) O(2) 178.70(7) yes . . 3_667 O(1) Ru(1) O(3) 89.59(7) yes . . . O(1) Ru(1) O(4) 89.93(7) yes . . 3_667 O(1) Ru(1) O(5) 93.58(6) yes . . . O(2) Ru(1) O(3) 91.60(7) yes 3_667 . . O(2) Ru(1) O(4) 88.88(7) yes 3_667 . 3_667 O(2) Ru(1) O(5) 86.96(6) yes 3_667 . . O(3) Ru(1) O(4) 179.32(6) yes . . 3_667 O(3) Ru(1) O(5) 89.10(6) yes . . . O(4) Ru(1) O(5) 91.42(6) yes 3_667 . . Ru(1) O(1) C(1) 117.92(16) yes . . . Ru(1) O(2) C(1) 117.65(15) yes 3_667 . . Ru(1) O(3) C(8) 118.51(17) yes . . . Ru(1) O(4) C(8) 117.80(15) yes 3_667 . . Ru(1) O(5) C(15) 113.94(16) yes . . . Ru(1) O(5) C(18) 118.66(14) yes . . . C(15) O(5) C(18) 108.4(2) yes . . . O(1) C(1) O(2) 124.9(2) yes . . . O(1) C(1) C(2) 117.6(2) yes . . . O(2) C(1) C(2) 117.5(2) yes . . . C(1) C(2) C(3) 119.3(2) yes . . . C(1) C(2) C(7) 120.5(2) yes . . . C(3) C(2) C(7) 120.2(2) yes . . . C(2) C(3) C(4) 120.3(2) yes . . . C(3) C(4) C(5) 117.8(2) yes . . . F(4) C(5) C(4) 118.4(2) yes . . . F(4) C(5) C(6) 117.9(2) yes . . . C(4) C(5) C(6) 123.7(2) yes . . . C(5) C(6) C(7) 117.8(2) yes . . . C(2) C(7) C(6) 120.1(2) yes . . . O(3) C(8) O(4) 124.1(2) yes . . . O(3) C(8) C(9) 117.9(2) yes . . . O(4) C(8) C(9) 117.97(19) yes . . . C(8) C(9) C(10) 119.9(2) yes . . . C(8) C(9) C(14) 120.0(2) yes . . . C(10) C(9) C(14) 119.9(2) yes . . . C(9) C(10) C(11) 120.7(2) yes . . . C(10) C(11) C(12) 117.7(3) yes . . . F(1) C(12) C(11) 118.3(3) yes . . . F(1) C(12) C(13) 118.4(2) yes . . . C(11) C(12) C(13) 123.3(3) yes . . . C(12) C(13) C(14) 118.3(2) yes . . . C(9) C(14) C(13) 120.0(2) yes . . . O(5) C(15) C(16) 106.1(2) yes . . . C(15) C(16) C(17) 101.9(2) yes . . . C(16) C(17) C(18) 103.0(3) yes . . . O(5) C(18) C(17) 106.6(2) yes . . . C(2) C(3) H(1) 119.9 no . . . C(4) C(3) H(1) 119.8 no . . . C(3) C(4) H(2) 121.1 no . . . C(5) C(4) H(2) 121.1 no . . . C(5) C(6) H(3) 121.1 no . . . C(7) C(6) H(3) 121.1 no . . . C(2) C(7) H(4) 119.9 no . . . C(6) C(7) H(4) 119.9 no . . . C(9) C(10) H(5) 119.6 no . . . C(11) C(10) H(5) 119.7 no . . . C(10) C(11) H(6) 121.1 no . . . C(12) C(11) H(6) 121.1 no . . . C(12) C(13) H(7) 120.8 no . . . C(14) C(13) H(7) 120.9 no . . . C(9) C(14) H(8) 120.0 no . . . C(13) C(14) H(8) 120.0 no . . . O(5) C(15) H(9) 110.3 no . . . O(5) C(15) H(10) 110.3 no . . . C(16) C(15) H(9) 110.3 no . . . C(16) C(15) H(10) 110.3 no . . . H(9) C(15) H(10) 109.5 no . . . C(15) C(16) H(11) 111.3 no . . . C(15) C(16) H(12) 111.4 no . . . C(17) C(16) H(11) 111.3 no . . . C(17) C(16) H(12) 111.3 no . . . H(11) C(16) H(12) 109.5 no . . . C(16) C(17) H(13) 111.1 no . . . C(16) C(17) H(14) 111.1 no . . . C(18) C(17) H(13) 111.1 no . . . C(18) C(17) H(14) 111.1 no . . . H(13) C(17) H(14) 109.5 no . . . O(5) C(18) H(15) 110.2 no . . . O(5) C(18) H(16) 110.2 no . . . C(17) C(18) H(15) 110.2 no . . . C(17) C(18) H(16) 110.2 no . . . H(15) C(18) H(16) 109.5 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) C(3) 3.413(3) ? . 1_554 F(1) C(6) 3.358(4) ? . 4_654 F(1) C(10) 3.044(4) ? . 4_554 F(4) C(11) 3.126(4) ? . 4_455 F(4) C(12) 3.401(3) ? . 4_455 F(4) C(15) 3.137(3) ? . 2_647 F(4) C(15) 3.338(3) ? . 4_454 F(4) C(16) 3.242(3) ? . 2_647 F(4) C(16) 3.561(4) ? . 4_454 C(3) F(1) 3.413(3) ? . 1_556 C(4) C(9) 3.558(4) ? . 4_555 C(4) C(14) 3.543(4) ? . 4_555 C(6) F(1) 3.358(4) ? . 4_455 C(7) C(18) 3.518(4) ? . 1_455 C(9) C(4) 3.558(4) ? . 4_554 C(10) F(1) 3.044(4) ? . 4_555 C(11) F(4) 3.126(4) ? . 4_654 C(12) F(4) 3.401(3) ? . 4_654 C(14) C(4) 3.543(4) ? . 4_554 C(14) C(14) 3.459(4) ? . 3_666 C(15) F(4) 3.137(3) ? . 2_657 C(15) F(4) 3.338(3) ? . 4_655 C(16) F(4) 3.242(3) ? . 2_657 C(16) F(4) 3.561(4) ? . 4_655 C(18) C(7) 3.518(4) ? . 1_655 F(1) H(1) 2.512 ? . 1_554 F(1) H(3) 2.627 ? . 4_654 F(1) H(5) 2.522 ? . 4_554 F(4) H(4) 3.201 ? . 4_555 F(4) H(6) 3.079 ? . 4_455 F(4) H(9) 3.458 ? . 2_647 F(4) H(9) 2.510 ? . 4_454 F(4) H(10) 2.450 ? . 2_647 F(4) H(11) 2.577 ? . 2_647 F(4) H(12) 3.019 ? . 4_454 O(1) H(6) 3.428 ? . 4_555 O(1) H(7) 3.560 ? . 1_556 O(1) H(14) 3.518 ? . 1_455 O(2) H(2) 3.054 ? . 4_554 O(2) H(14) 3.252 ? . 1_455 O(3) H(13) 3.045 ? . 3_767 O(3) H(14) 3.341 ? . 3_767 O(4) H(2) 3.032 ? . 4_554 O(4) H(7) 3.399 ? . 3_666 O(5) H(3) 3.362 ? . 4_655 O(5) H(6) 3.283 ? . 4_555 C(1) H(2) 3.248 ? . 4_554 C(1) H(14) 3.049 ? . 1_455 C(2) H(2) 3.509 ? . 4_554 C(2) H(14) 3.143 ? . 1_455 C(2) H(15) 3.525 ? . 1_455 C(2) H(16) 3.167 ? . 1_455 C(3) H(7) 3.500 ? . 1_556 C(3) H(14) 3.424 ? . 1_455 C(3) H(16) 3.350 ? . 1_455 C(4) H(4) 3.325 ? . 4_555 C(4) H(10) 3.516 ? . 2_647 C(4) H(12) 3.576 ? . 4_454 C(4) H(16) 3.420 ? . 1_455 C(5) H(4) 3.535 ? . 4_555 C(5) H(6) 3.310 ? . 4_455 C(5) H(9) 3.241 ? . 4_454 C(5) H(10) 3.375 ? . 2_647 C(5) H(12) 2.988 ? . 4_454 C(5) H(16) 3.306 ? . 1_455 C(6) H(5) 2.977 ? . 1_455 C(6) H(6) 3.597 ? . 1_455 C(6) H(6) 3.448 ? . 4_455 C(6) H(9) 3.378 ? . 4_454 C(6) H(12) 3.213 ? . 4_454 C(6) H(15) 3.590 ? . 1_455 C(6) H(16) 3.181 ? . 1_455 C(7) H(2) 3.311 ? . 4_554 C(7) H(5) 3.138 ? . 1_455 C(7) H(15) 3.151 ? . 1_455 C(7) H(16) 3.078 ? . 1_455 C(8) H(2) 3.128 ? . 4_554 C(8) H(13) 3.290 ? . 3_767 C(8) H(14) 3.221 ? . 3_767 C(9) H(1) 3.380 ? . 4_554 C(9) H(2) 3.206 ? . 4_554 C(9) H(11) 3.361 ? . 3_767 C(9) H(13) 3.345 ? . 3_767 C(9) H(14) 3.533 ? . 3_767 C(10) H(1) 3.096 ? . 4_554 C(10) H(3) 3.142 ? . 1_655 C(10) H(4) 3.277 ? . 1_655 C(10) H(11) 3.495 ? . 3_767 C(10) H(13) 3.435 ? . 3_767 C(11) H(1) 3.244 ? . 4_554 C(11) H(3) 3.353 ? . 1_655 C(11) H(4) 3.585 ? . 1_655 C(12) H(1) 3.402 ? . 1_554 C(12) H(3) 3.390 ? . 4_654 C(13) H(1) 3.478 ? . 1_554 C(13) H(8) 3.102 ? . 3_666 C(13) H(12) 3.275 ? . 1_454 C(13) H(14) 3.498 ? . 1_454 C(14) H(2) 3.438 ? . 4_554 C(14) H(7) 3.513 ? . 3_666 C(14) H(8) 2.978 ? . 3_666 C(14) H(11) 3.438 ? . 3_767 C(14) H(12) 3.155 ? . 1_454 C(15) H(3) 3.496 ? . 4_655 C(16) H(7) 3.402 ? . 1_656 C(16) H(8) 3.147 ? . 1_656 C(16) H(9) 3.454 ? . 3_768 C(17) H(7) 3.374 ? . 1_656 C(18) H(6) 3.378 ? . 4_555 H(1) F(1) 2.512 ? . 1_556 H(1) C(9) 3.380 ? . 4_555 H(1) C(10) 3.096 ? . 4_555 H(1) C(11) 3.244 ? . 4_555 H(1) C(12) 3.402 ? . 1_556 H(1) C(13) 3.478 ? . 1_556 H(1) H(5) 3.349 ? . 4_555 H(1) H(6) 3.561 ? . 4_555 H(1) H(7) 2.931 ? . 1_556 H(1) H(14) 3.520 ? . 1_455 H(2) O(2) 3.054 ? . 4_555 H(2) O(4) 3.032 ? . 4_555 H(2) C(1) 3.248 ? . 4_555 H(2) C(2) 3.509 ? . 4_555 H(2) C(7) 3.311 ? . 4_555 H(2) C(8) 3.128 ? . 4_555 H(2) C(9) 3.206 ? . 4_555 H(2) C(14) 3.438 ? . 4_555 H(2) H(4) 2.873 ? . 4_555 H(2) H(8) 3.509 ? . 4_555 H(2) H(10) 3.011 ? . 2_647 H(3) F(1) 2.627 ? . 4_455 H(3) O(5) 3.362 ? . 4_454 H(3) C(10) 3.142 ? . 1_455 H(3) C(11) 3.353 ? . 1_455 H(3) C(12) 3.390 ? . 4_455 H(3) C(15) 3.496 ? . 4_454 H(3) H(5) 2.407 ? . 1_455 H(3) H(6) 2.867 ? . 1_455 H(3) H(6) 3.373 ? . 4_455 H(3) H(9) 2.970 ? . 4_454 H(3) H(12) 3.314 ? . 4_454 H(3) H(16) 3.310 ? . 4_454 H(4) F(4) 3.201 ? . 4_554 H(4) C(4) 3.325 ? . 4_554 H(4) C(5) 3.535 ? . 4_554 H(4) C(10) 3.277 ? . 1_455 H(4) C(11) 3.585 ? . 1_455 H(4) H(2) 2.873 ? . 4_554 H(4) H(5) 2.705 ? . 1_455 H(4) H(6) 3.331 ? . 1_455 H(4) H(15) 3.117 ? . 1_455 H(4) H(16) 3.492 ? . 1_455 H(5) F(1) 2.522 ? . 4_555 H(5) C(6) 2.977 ? . 1_655 H(5) C(7) 3.138 ? . 1_655 H(5) H(1) 3.349 ? . 4_554 H(5) H(3) 2.407 ? . 1_655 H(5) H(4) 2.705 ? . 1_655 H(5) H(13) 3.329 ? . 3_767 H(6) F(4) 3.079 ? . 4_654 H(6) O(1) 3.428 ? . 4_554 H(6) O(5) 3.283 ? . 4_554 H(6) C(5) 3.310 ? . 4_654 H(6) C(6) 3.597 ? . 1_655 H(6) C(6) 3.448 ? . 4_654 H(6) C(18) 3.378 ? . 4_554 H(6) H(1) 3.561 ? . 4_554 H(6) H(3) 2.867 ? . 1_655 H(6) H(3) 3.373 ? . 4_654 H(6) H(4) 3.331 ? . 1_655 H(6) H(16) 2.815 ? . 4_554 H(7) O(1) 3.560 ? . 1_554 H(7) O(4) 3.399 ? . 3_666 H(7) C(3) 3.500 ? . 1_554 H(7) C(14) 3.513 ? . 3_666 H(7) C(16) 3.402 ? . 1_454 H(7) C(17) 3.374 ? . 1_454 H(7) H(1) 2.931 ? . 1_554 H(7) H(8) 2.968 ? . 3_666 H(7) H(11) 3.536 ? . 1_454 H(7) H(12) 2.902 ? . 1_454 H(7) H(14) 2.627 ? . 1_454 H(8) C(13) 3.102 ? . 3_666 H(8) C(14) 2.978 ? . 3_666 H(8) C(16) 3.147 ? . 1_454 H(8) H(2) 3.509 ? . 4_554 H(8) H(7) 2.968 ? . 3_666 H(8) H(8) 2.752 ? . 3_666 H(8) H(11) 2.820 ? . 1_454 H(8) H(12) 2.648 ? . 1_454 H(9) F(4) 3.458 ? . 2_657 H(9) F(4) 2.510 ? . 4_655 H(9) C(5) 3.241 ? . 4_655 H(9) C(6) 3.378 ? . 4_655 H(9) C(16) 3.454 ? . 3_768 H(9) H(3) 2.970 ? . 4_655 H(9) H(9) 3.351 ? . 3_768 H(9) H(10) 3.490 ? . 3_768 H(9) H(11) 2.889 ? . 3_768 H(9) H(12) 3.533 ? . 3_768 H(10) F(4) 2.450 ? . 2_657 H(10) C(4) 3.516 ? . 2_657 H(10) C(5) 3.375 ? . 2_657 H(10) H(2) 3.011 ? . 2_657 H(10) H(9) 3.490 ? . 3_768 H(11) F(4) 2.577 ? . 2_657 H(11) C(9) 3.361 ? . 3_767 H(11) C(10) 3.495 ? . 3_767 H(11) C(14) 3.438 ? . 3_767 H(11) H(7) 3.536 ? . 1_656 H(11) H(8) 2.820 ? . 1_656 H(11) H(9) 2.889 ? . 3_768 H(12) F(4) 3.019 ? . 4_655 H(12) C(4) 3.576 ? . 4_655 H(12) C(5) 2.988 ? . 4_655 H(12) C(6) 3.213 ? . 4_655 H(12) C(13) 3.275 ? . 1_656 H(12) C(14) 3.155 ? . 1_656 H(12) H(3) 3.314 ? . 4_655 H(12) H(7) 2.902 ? . 1_656 H(12) H(8) 2.648 ? . 1_656 H(12) H(9) 3.533 ? . 3_768 H(13) O(3) 3.045 ? . 3_767 H(13) C(8) 3.290 ? . 3_767 H(13) C(9) 3.345 ? . 3_767 H(13) C(10) 3.435 ? . 3_767 H(13) H(5) 3.329 ? . 3_767 H(13) H(15) 2.856 ? . 3_767 H(14) O(1) 3.518 ? . 1_655 H(14) O(2) 3.252 ? . 1_655 H(14) O(3) 3.341 ? . 3_767 H(14) C(1) 3.049 ? . 1_655 H(14) C(2) 3.143 ? . 1_655 H(14) C(3) 3.424 ? . 1_655 H(14) C(8) 3.221 ? . 3_767 H(14) C(9) 3.533 ? . 3_767 H(14) C(13) 3.498 ? . 1_656 H(14) H(1) 3.520 ? . 1_655 H(14) H(7) 2.627 ? . 1_656 H(15) C(2) 3.525 ? . 1_655 H(15) C(6) 3.590 ? . 1_655 H(15) C(7) 3.151 ? . 1_655 H(15) H(4) 3.117 ? . 1_655 H(15) H(13) 2.856 ? . 3_767 H(16) C(2) 3.167 ? . 1_655 H(16) C(3) 3.350 ? . 1_655 H(16) C(4) 3.420 ? . 1_655 H(16) C(5) 3.306 ? . 1_655 H(16) C(6) 3.181 ? . 1_655 H(16) C(7) 3.078 ? . 1_655 H(16) H(3) 3.310 ? . 4_655 H(16) H(4) 3.492 ? . 1_655 H(16) H(6) 2.815 ? . 4_555 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================