# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data__Ru2-CF3CO2-TCNQ-pyrene_1 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C62.60 H29.20 Cl5.20 F24 N4 O16 Ru4' _chemical_formula_moiety 'C62.60 H29.20 Cl5.20 F24 N4 O16 Ru4' _chemical_formula_weight 2137.93 _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 10.108(3) _cell_length_b 13.897(4) _cell_length_c 15.301(4) _cell_angle_alpha 98.591(4) _cell_angle_beta 104.313(4) _cell_angle_gamma 97.696(3) _cell_volume 2026.2(10) _cell_formula_units_Z 1 _cell_measurement_reflns_used 6156 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour green _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.752 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1041.20 _exptl_absorpt_coefficient_mu 1.019 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.920 _exptl_absorpt_correction_T_max 0.980 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 20371 _diffrn_reflns_av_R_equivalents 0.0178 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _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 7084 _reflns_number_gt 6249 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0881 _refine_ls_wR_factor_ref 0.2515 _refine_ls_number_restraints 264 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7072 _refine_ls_number_parameters 597 _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1415P)^2^+28.8871P] 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 0.000 _refine_diff_density_max 2.760 _refine_diff_density_min -2.160 _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 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.2594 0.8363 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; 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 0.49596(7) 0.44111(4) 0.04484(4) 0.0220(3) Uani 1.0 2 d . . . Ru(2) Ru 0.49914(7) 0.02854(5) 0.43348(4) 0.0233(3) Uani 1.0 2 d . . . Cl(1) Cl 0.2265(9) 0.4089(7) 0.2105(6) 0.044(3) Uani 0.3000 2 d . . . Cl(2) Cl 0.048(3) 0.439(3) 0.406(3) 0.147(14) Uani 0.2000 2 d . . . Cl(3) Cl 0.1917(15) 0.4351(10) 0.3917(11) 0.078(4) Uani 0.3000 2 d . . . Cl(4) Cl 0.2021(19) 0.3271(10) 0.3658(9) 0.055(4) Uani 0.2000 2 d . . . Cl(5) Cl 0.4278(14) 0.3204(6) 0.3586(6) 0.058(3) Uani 0.3000 2 d . . . Cl(6) Cl 0.6232(17) 0.3459(8) 0.3813(7) 0.122(5) Uani 0.5000 2 d . . . Cl(7) Cl 0.5242(17) 0.5301(8) 0.4467(8) 0.074(4) Uani 0.3000 2 d . . . Cl(8) Cl 0.7863(10) 0.4984(6) 0.3159(6) 0.0319(18) Uani 0.2500 2 d . . . Cl(9) Cl 0.863(2) 0.4170(14) 0.4704(10) 0.083(5) Uani 0.2500 2 d . . . F(1) F 0.0124(9) 0.3645(9) -0.0818(11) 0.141(4) Uani 1.0 2 d . . . F(2) F 0.0157(10) 0.5137(10) -0.1031(13) 0.148(4) Uani 1.0 2 d . . . F(3) F 0.0418(12) 0.4157(12) -0.1930(14) 0.161(4) Uani 1.0 2 d . . . F(4) F 0.4991(9) 0.6869(5) 0.2927(4) 0.0596(17) Uani 1.0 2 d . . . F(5) F 0.657(4) 0.7620(16) 0.2533(14) 0.077(4) Uani 0.3500 2 d . . . F(6) F 0.4975(11) 0.7964(5) 0.2079(5) 0.0766(19) Uani 1.0 2 d . . . F(7) F 0.3220(17) 0.7109(9) 0.1953(8) 0.076(3) Uani 0.6500 2 d . . . F(8) F 0.9059(10) 0.2078(8) 0.7144(9) 0.107(3) Uani 1.0 2 d . . . F(9) F 0.7881(10) 0.3128(7) 0.6551(8) 0.100(3) Uani 1.0 2 d . . . F(10) F 0.9144(10) 0.2461(8) 0.5936(9) 0.105(3) Uani 1.0 2 d . . . F(11) F 0.7807(17) -0.2494(14) 0.4662(11) 0.157(4) Uani 1.0 2 d . . . F(12) F 0.9183(18) -0.1274(15) 0.5303(11) 0.163(5) Uani 1.0 2 d . . . F(13) F 0.8300(15) -0.1629(13) 0.3852(10) 0.154(4) Uani 1.0 2 d . . . O(1) O 0.2821(7) 0.4104(5) -0.0059(5) 0.0328(14) Uani 1.0 2 d . . . O(2) O 0.2898(7) 0.5272(5) -0.0922(5) 0.0335(15) Uani 1.0 2 d . . . O(3) O 0.4864(8) 0.5480(5) 0.1512(4) 0.0325(15) Uani 1.0 2 d . . . O(4) O 0.4941(7) 0.6635(5) 0.0637(4) 0.0299(14) Uani 1.0 2 d . . . O(5) O 0.6568(8) 0.1434(5) 0.5072(5) 0.0377(16) Uani 1.0 2 d . . . O(6) O 0.6590(8) 0.0880(5) 0.6383(4) 0.0356(15) Uani 1.0 2 d . . . O(7) O 0.6493(8) -0.0543(5) 0.4146(5) 0.0359(15) Uani 1.0 2 d . . . O(8) O 0.6515(8) -0.1096(6) 0.5450(5) 0.0381(16) Uani 1.0 2 d . . . N(1) N 0.4987(8) 0.3201(5) 0.1296(5) 0.0239(15) Uani 1.0 2 d . . . N(2) N 0.5049(8) 0.0890(6) 0.3052(5) 0.0276(16) Uani 1.0 2 d . . . C(1) C 0.2302(11) 0.4585(7) -0.0633(7) 0.037(3) Uani 1.0 2 d . . . C(2) C 0.076(2) 0.4310(19) -0.101(3) 0.147(4) Uani 1.0 2 d . . . C(3) C 0.4874(11) 0.6344(6) 0.1362(6) 0.032(2) Uani 1.0 2 d . . . C(4) C 0.483(2) 0.7126(10) 0.2155(9) 0.0722(19) Uani 1.0 2 d . . . C(5) C 0.7032(11) 0.1457(8) 0.5918(7) 0.037(3) Uani 1.0 2 d . . . C(6) C 0.8255(19) 0.2283(14) 0.6446(16) 0.099(3) Uani 1.0 2 d . . . C(7) C 0.6927(12) -0.1025(8) 0.4753(7) 0.040(3) Uani 1.0 2 d . . . C(8) C 0.808(4) -0.153(3) 0.462(2) 0.154(4) Uani 1.0 2 d . . . C(9) C 0.5018(8) 0.2426(6) 0.1431(5) 0.0185(16) Uani 1.0 2 d . . . C(10) C 0.5047(8) 0.1409(6) 0.1519(6) 0.0176(15) Uani 1.0 2 d . . . C(11) C 0.5056(8) 0.1151(6) 0.2381(6) 0.0196(16) Uani 1.0 2 d . . . C(12) C 0.5033(7) 0.0720(6) 0.0768(5) 0.0149(14) Uani 1.0 2 d . . . C(13) C 0.5000(8) 0.0995(6) -0.0109(5) 0.0168(15) Uani 1.0 2 d . . . C(14) C 0.5035(8) -0.0305(6) 0.0840(5) 0.0152(15) Uani 1.0 2 d . . . C(15) C 0.1785(10) 0.1174(9) 0.1456(9) 0.0460(13) Uani 1.0 2 d . . . C(16) C 0.1737(10) 0.1539(9) 0.0678(8) 0.0446(12) Uani 1.0 2 d . . . C(17) C 0.1709(10) 0.0930(9) -0.0128(8) 0.0413(11) Uani 1.0 2 d . . . C(18) C 0.1663(10) 0.1292(9) -0.0976(8) 0.0431(12) Uani 1.0 2 d . . . C(19) C 0.1616(10) 0.0700(9) -0.1742(8) 0.0445(12) Uani 1.0 2 d . . . C(20) C 0.1624(10) -0.0334(9) -0.1792(8) 0.0448(11) Uani 1.0 2 d . . . C(21) C 0.1666(10) -0.0720(9) -0.0984(8) 0.0411(11) Uani 1.0 2 d . . . C(22) C 0.1563(11) -0.1042(10) -0.2605(9) 0.0500(13) Uani 1.0 2 d . . . C(23) C 0.1555(11) -0.2018(10) -0.2583(9) 0.0522(13) Uani 1.0 2 d . . . C(24) C 0.1583(11) -0.2395(10) -0.1800(9) 0.0502(13) Uani 1.0 2 d . . . C(25) C 0.1642(10) -0.1756(9) -0.1005(8) 0.0450(11) Uani 1.0 2 d . . . C(26) C 0.1690(10) -0.2124(9) -0.0163(8) 0.0443(12) Uani 1.0 2 d . . . C(27) C 0.1721(10) -0.1529(9) 0.0606(8) 0.0425(12) Uani 1.0 2 d . . . C(28) C 0.1742(10) -0.0496(9) 0.0651(8) 0.0408(11) Uani 1.0 2 d . . . C(29) C 0.1708(9) -0.0103(8) -0.0153(8) 0.0387(10) Uani 1.0 2 d . . . C(30) C 0.1765(10) 0.0178(9) 0.1466(8) 0.0442(12) Uani 1.0 2 d . . . C(31) C 0.429(3) 0.443(3) 0.343(2) 0.029(6) Uiso 0.3000 2 d . . . C(32) C 0.287(4) 0.461(3) 0.308(3) 0.050(9) Uiso 0.3000 2 d . . . C(33) C 0.106(6) 0.428(4) 0.331(4) 0.038(11) Uiso 0.2000 2 d . . . C(34) C 0.742(4) 0.359(3) 0.445(3) 0.019(6) Uiso 0.2500 2 d . . . C(35) C 0.642(5) 0.466(4) 0.357(4) 0.048(11) Uiso 0.2500 2 d . . . H(1) H 0.5004 0.1665 -0.0173 0.0201 Uiso 1.0 2 calc R . . H(2) H 0.5063 -0.0497 0.1414 0.0183 Uiso 1.0 2 calc R . . H(3) H 0.1834 0.1612 0.2007 0.0552 Uiso 1.0 2 calc R . . H(4) H 0.1722 0.2223 0.0688 0.0535 Uiso 1.0 2 calc R . . H(5) H 0.1667 0.1976 -0.0977 0.0518 Uiso 1.0 2 calc R . . H(6) H 0.1577 0.0969 -0.2282 0.0535 Uiso 1.0 2 calc R . . H(7) H 0.1527 -0.0820 -0.3166 0.0600 Uiso 1.0 2 calc R . . H(8) H 0.1529 -0.2455 -0.3130 0.0627 Uiso 1.0 2 calc R . . H(9) H 0.1562 -0.3081 -0.1807 0.0602 Uiso 1.0 2 calc R . . H(10) H 0.1700 -0.2807 -0.0162 0.0531 Uiso 1.0 2 calc R . . H(11) H 0.1730 -0.1799 0.1142 0.0510 Uiso 1.0 2 calc R . . H(12) H 0.1766 -0.0062 0.2016 0.0530 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) 0.0378(5) 0.0116(4) 0.0162(4) 0.0010(3) 0.0063(3) 0.0061(3) Ru(2) 0.0370(5) 0.0245(4) 0.0124(4) 0.0091(3) 0.0088(3) 0.0092(3) Cl(1) 0.059(5) 0.072(6) 0.042(5) 0.062(5) 0.042(4) 0.045(5) Cl(2) 0.091(18) 0.17(4) 0.13(3) -0.05(2) 0.009(17) -0.03(3) Cl(3) 0.089(9) 0.072(8) 0.102(10) 0.024(7) 0.071(9) 0.022(7) Cl(4) 0.094(11) 0.033(7) 0.029(7) -0.007(7) 0.007(7) 0.007(5) Cl(5) 0.145(10) 0.013(4) 0.031(5) 0.017(5) 0.045(6) 0.011(3) Cl(6) 0.232(15) 0.070(6) 0.072(6) 0.035(8) 0.054(8) 0.014(5) Cl(7) 0.135(12) 0.044(6) 0.045(6) 0.013(7) 0.034(7) 0.001(5) Cl(8) 0.043(5) 0.024(4) 0.026(4) 0.014(4) 0.001(4) 0.004(4) Cl(9) 0.124(14) 0.099(12) 0.050(8) 0.069(11) 0.028(9) 0.032(8) F(1) 0.047(4) 0.116(6) 0.247(10) -0.021(4) -0.009(5) 0.111(7) F(2) 0.058(5) 0.118(6) 0.256(10) -0.010(5) -0.013(6) 0.108(7) F(3) 0.070(5) 0.143(7) 0.245(11) -0.026(5) -0.011(6) 0.096(7) F(4) 0.132(6) 0.031(3) 0.028(3) 0.026(3) 0.035(3) 0.012(3) F(5) 0.145(8) 0.044(11) 0.039(11) -0.001(8) 0.041(10) -0.010(8) F(6) 0.161(6) 0.037(3) 0.040(3) 0.025(4) 0.036(4) 0.012(3) F(7) 0.148(6) 0.050(4) 0.041(4) 0.038(4) 0.033(4) 0.009(4) F(8) 0.073(5) 0.077(5) 0.132(6) -0.009(4) -0.023(4) 0.009(5) F(9) 0.068(4) 0.064(4) 0.137(6) -0.004(4) -0.006(4) -0.008(5) F(10) 0.067(5) 0.083(5) 0.134(6) -0.013(4) -0.001(4) 0.000(5) F(11) 0.174(8) 0.219(10) 0.146(8) 0.160(8) 0.083(7) 0.063(7) F(12) 0.167(8) 0.234(10) 0.146(8) 0.158(8) 0.077(7) 0.054(7) F(13) 0.171(8) 0.233(10) 0.134(7) 0.165(8) 0.092(6) 0.069(7) O(1) 0.041(4) 0.023(3) 0.035(4) -0.001(3) 0.010(3) 0.012(3) O(2) 0.037(4) 0.023(4) 0.035(4) -0.001(3) 0.002(3) 0.011(3) O(3) 0.061(5) 0.017(3) 0.023(3) 0.008(3) 0.015(3) 0.007(3) O(4) 0.054(4) 0.016(3) 0.021(3) 0.005(3) 0.013(3) 0.008(3) O(5) 0.055(5) 0.032(4) 0.026(4) 0.001(3) 0.011(3) 0.011(3) O(6) 0.051(4) 0.032(4) 0.019(3) 0.003(3) 0.002(3) 0.007(3) O(7) 0.053(4) 0.043(4) 0.024(4) 0.022(4) 0.021(3) 0.016(3) O(8) 0.052(4) 0.043(4) 0.027(4) 0.022(4) 0.011(3) 0.018(3) N(1) 0.042(4) 0.013(4) 0.016(4) 0.006(3) 0.009(3) 0.003(3) N(2) 0.045(5) 0.022(4) 0.021(4) 0.010(3) 0.014(4) 0.007(3) C(1) 0.045(6) 0.024(5) 0.040(6) 0.001(4) 0.005(5) 0.008(4) C(2) 0.056(4) 0.122(6) 0.247(10) -0.018(4) -0.013(5) 0.109(7) C(3) 0.060(6) 0.013(4) 0.026(5) 0.011(4) 0.014(5) 0.008(4) C(4) 0.153(6) 0.037(3) 0.037(3) 0.028(4) 0.036(4) 0.013(3) C(5) 0.047(6) 0.034(5) 0.027(5) 0.004(5) 0.004(4) 0.009(4) C(6) 0.065(4) 0.071(4) 0.131(6) -0.007(4) -0.010(4) 0.003(4) C(7) 0.053(6) 0.045(6) 0.029(5) 0.021(5) 0.014(5) 0.015(5) C(8) 0.168(8) 0.225(10) 0.138(7) 0.165(8) 0.085(6) 0.064(7) C(9) 0.025(4) 0.016(4) 0.014(4) 0.003(3) 0.005(3) 0.003(3) C(10) 0.021(4) 0.016(4) 0.018(4) 0.003(3) 0.006(3) 0.008(3) C(11) 0.026(4) 0.014(4) 0.020(4) 0.004(3) 0.006(3) 0.004(3) C(12) 0.014(4) 0.013(4) 0.018(4) 0.001(3) 0.004(3) 0.007(3) C(13) 0.017(4) 0.017(4) 0.018(4) 0.003(3) 0.004(3) 0.009(3) C(14) 0.018(4) 0.014(4) 0.015(4) 0.001(3) 0.005(3) 0.009(3) C(15) 0.021(2) 0.056(3) 0.056(3) 0.003(2) 0.007(2) 0.005(3) C(16) 0.020(2) 0.053(3) 0.056(3) 0.004(2) 0.007(2) 0.007(2) C(17) 0.0186(18) 0.050(3) 0.053(3) 0.0033(17) 0.0072(18) 0.0127(19) C(18) 0.020(2) 0.052(3) 0.055(3) 0.002(2) 0.006(2) 0.017(2) C(19) 0.022(2) 0.056(3) 0.054(3) 0.001(2) 0.006(2) 0.017(2) C(20) 0.0215(18) 0.057(3) 0.053(3) 0.0009(18) 0.0066(18) 0.0120(19) C(21) 0.0183(17) 0.052(2) 0.051(2) 0.0013(17) 0.0083(17) 0.0113(18) C(22) 0.025(2) 0.063(3) 0.055(3) -0.000(2) 0.005(2) 0.007(3) C(23) 0.027(3) 0.062(3) 0.058(3) -0.001(3) 0.005(3) 0.002(3) C(24) 0.025(2) 0.058(3) 0.059(3) -0.001(2) 0.006(2) 0.002(3) C(25) 0.0212(18) 0.054(3) 0.056(3) 0.0003(18) 0.0078(18) 0.0079(19) C(26) 0.022(2) 0.052(3) 0.057(3) -0.000(2) 0.008(2) 0.014(2) C(27) 0.021(2) 0.051(3) 0.055(3) 0.000(2) 0.008(2) 0.017(2) C(28) 0.0188(18) 0.052(3) 0.051(3) 0.0012(17) 0.0089(18) 0.0146(19) C(29) 0.0168(17) 0.049(2) 0.050(2) 0.0023(17) 0.0089(17) 0.0137(18) C(30) 0.021(2) 0.057(3) 0.053(3) 0.002(2) 0.008(2) 0.010(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _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(1) 2.2933(10) yes . 2_665 Ru(1) O(1) 2.069(7) yes . . Ru(1) O(2) 2.069(7) yes . 2_665 Ru(1) O(3) 2.063(7) yes . . Ru(1) O(4) 2.069(6) yes . 2_665 Ru(1) N(1) 2.272(8) yes . . Ru(2) Ru(2) 2.2895(11) yes . 2_656 Ru(2) O(5) 2.062(6) yes . . Ru(2) O(6) 2.071(6) yes . 2_656 Ru(2) O(7) 2.073(8) yes . . Ru(2) O(8) 2.072(8) yes . 2_656 Ru(2) N(2) 2.258(8) yes . . Cl(1) C(32) 1.49(4) yes . . Cl(2) Cl(3) 1.53(4) yes . . Cl(2) Cl(4) 2.46(5) yes . . Cl(2) Cl(9) 2.33(5) yes . 1_455 Cl(2) Cl(9) 2.43(4) yes . 2_666 Cl(2) C(33) 1.42(8) yes . . Cl(3) Cl(4) 1.52(2) yes . . Cl(3) C(32) 1.83(5) yes . . Cl(3) C(33) 1.09(6) yes . . Cl(4) Cl(5) 2.32(3) yes . . Cl(4) C(33) 1.88(6) yes . . Cl(5) Cl(6) 1.89(3) yes . . Cl(5) C(31) 1.75(4) yes . . Cl(6) Cl(9) 2.46(3) yes . . Cl(6) C(34) 1.32(3) yes . . Cl(6) C(35) 1.77(6) yes . . Cl(7) Cl(7) 2.071(19) yes . 2_666 Cl(7) C(31) 1.81(3) yes . . Cl(7) C(35) 2.19(6) yes . . Cl(8) C(35) 1.76(6) yes . . Cl(9) C(34) 1.30(4) yes . . F(1) C(2) 1.17(4) yes . . F(2) F(3) 1.88(3) yes . . F(2) C(2) 1.37(3) yes . . F(3) C(2) 1.35(4) yes . . F(4) C(4) 1.263(16) yes . . F(5) F(6) 1.75(3) yes . . F(5) C(4) 1.72(4) yes . . F(6) F(7) 1.947(18) yes . . F(6) C(4) 1.180(15) yes . . F(7) C(4) 1.57(3) yes . . F(8) C(6) 1.27(3) yes . . F(9) C(6) 1.28(3) yes . . F(10) C(6) 1.35(3) yes . . F(11) F(13) 1.95(3) yes . . F(11) C(8) 1.35(4) yes . . F(12) C(8) 1.29(3) yes . . F(13) C(8) 1.24(4) yes . . O(1) C(1) 1.239(13) yes . . O(2) C(1) 1.254(13) yes . . O(3) C(3) 1.255(11) yes . . O(4) C(3) 1.250(12) yes . . O(5) C(5) 1.256(12) yes . . O(6) C(5) 1.258(14) yes . . O(7) C(7) 1.253(14) yes . . O(8) C(7) 1.249(14) yes . . N(1) C(9) 1.128(11) yes . . N(2) C(11) 1.141(12) yes . . C(1) C(2) 1.49(2) yes . . C(3) C(4) 1.518(17) yes . . C(5) C(6) 1.532(19) yes . . C(7) C(8) 1.48(4) yes . . C(9) C(10) 1.444(12) yes . . C(10) C(11) 1.416(12) yes . . C(10) C(12) 1.377(11) yes . . C(12) C(13) 1.444(12) yes . . C(12) C(14) 1.445(11) yes . . C(13) C(14) 1.350(11) yes . 2_655 C(15) C(16) 1.353(19) yes . . C(15) C(30) 1.385(18) yes . . C(16) C(17) 1.381(17) yes . . C(17) C(18) 1.453(18) yes . . C(17) C(29) 1.430(17) yes . . C(18) C(19) 1.315(17) yes . . C(19) C(20) 1.428(18) yes . . C(20) C(21) 1.412(18) yes . . C(20) C(22) 1.449(17) yes . . C(21) C(25) 1.433(17) yes . . C(21) C(29) 1.411(16) yes . . C(22) C(23) 1.361(19) yes . . C(23) C(24) 1.37(2) yes . . C(24) C(25) 1.378(17) yes . . C(25) C(26) 1.449(19) yes . . C(26) C(27) 1.324(17) yes . . C(27) C(28) 1.424(17) yes . . C(28) C(29) 1.414(18) yes . . C(28) C(30) 1.436(17) yes . . C(31) C(32) 1.48(5) yes . . C(32) C(33) 1.95(8) yes . . C(13) H(1) 0.950 no . . C(14) H(2) 0.950 no . . C(15) H(3) 0.950 no . . C(16) H(4) 0.950 no . . C(18) H(5) 0.950 no . . C(19) H(6) 0.950 no . . C(22) H(7) 0.950 no . . C(23) H(8) 0.950 no . . C(24) H(9) 0.950 no . . C(26) H(10) 0.950 no . . C(27) H(11) 0.950 no . . C(30) 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) 89.4(2) yes 2_665 . . Ru(1) Ru(1) O(2) 89.3(2) yes 2_665 . 2_665 Ru(1) Ru(1) O(3) 89.55(19) yes 2_665 . . Ru(1) Ru(1) O(4) 89.09(18) yes 2_665 . 2_665 Ru(1) Ru(1) N(1) 176.1(2) yes 2_665 . . O(1) Ru(1) O(2) 178.4(3) yes . . 2_665 O(1) Ru(1) O(3) 91.8(3) yes . . . O(1) Ru(1) O(4) 88.2(3) yes . . 2_665 O(1) Ru(1) N(1) 93.0(3) yes . . . O(2) Ru(1) O(3) 89.0(3) yes 2_665 . . O(2) Ru(1) O(4) 91.0(3) yes 2_665 . 2_665 O(2) Ru(1) N(1) 88.3(3) yes 2_665 . . O(3) Ru(1) O(4) 178.6(3) yes . . 2_665 O(3) Ru(1) N(1) 93.4(3) yes . . . O(4) Ru(1) N(1) 88.0(3) yes 2_665 . . Ru(2) Ru(2) O(5) 89.2(2) yes 2_656 . . Ru(2) Ru(2) O(6) 89.7(2) yes 2_656 . 2_656 Ru(2) Ru(2) O(7) 89.2(2) yes 2_656 . . Ru(2) Ru(2) O(8) 89.4(2) yes 2_656 . 2_656 Ru(2) Ru(2) N(2) 177.81(17) yes 2_656 . . O(5) Ru(2) O(6) 178.9(3) yes . . 2_656 O(5) Ru(2) O(7) 88.3(3) yes . . . O(5) Ru(2) O(8) 91.9(3) yes . . 2_656 O(5) Ru(2) N(2) 88.6(3) yes . . . O(6) Ru(2) O(7) 91.7(3) yes 2_656 . . O(6) Ru(2) O(8) 88.1(3) yes 2_656 . 2_656 O(6) Ru(2) N(2) 92.5(3) yes 2_656 . . O(7) Ru(2) O(8) 178.6(3) yes . . 2_656 O(7) Ru(2) N(2) 90.4(3) yes . . . O(8) Ru(2) N(2) 91.0(3) yes 2_656 . . Cl(3) Cl(2) Cl(4) 35.9(11) yes . . . Cl(3) Cl(2) Cl(9) 159(3) yes . . 1_455 Cl(3) Cl(2) Cl(9) 92.5(15) yes . . 2_666 Cl(3) Cl(2) C(33) 43(3) yes . . . Cl(4) Cl(2) Cl(9) 131.8(19) yes . . 1_455 Cl(4) Cl(2) Cl(9) 121.0(13) yes . . 2_666 Cl(4) Cl(2) C(33) 49(3) yes . . . Cl(9) Cl(2) Cl(9) 84.5(14) yes 1_455 . 2_666 Cl(9) Cl(2) C(33) 152(3) yes 1_455 . . Cl(9) Cl(2) C(33) 121(3) yes 2_666 . . Cl(2) Cl(3) Cl(4) 108.0(19) yes . . . Cl(2) Cl(3) C(32) 139(3) yes . . . Cl(2) Cl(3) C(33) 63(4) yes . . . Cl(4) Cl(3) C(32) 87.6(17) yes . . . Cl(4) Cl(3) C(33) 91(3) yes . . . C(32) Cl(3) C(33) 79(4) yes . . . Cl(2) Cl(4) Cl(3) 36.1(11) yes . . . Cl(2) Cl(4) Cl(5) 143.6(10) yes . . . Cl(2) Cl(4) C(33) 35(3) yes . . . Cl(3) Cl(4) Cl(5) 107.8(10) yes . . . Cl(3) Cl(4) C(33) 35.5(16) yes . . . Cl(5) Cl(4) C(33) 124(2) yes . . . Cl(4) Cl(5) Cl(6) 163.5(6) yes . . . Cl(4) Cl(5) C(31) 83.6(12) yes . . . Cl(6) Cl(5) C(31) 87.6(12) yes . . . Cl(5) Cl(6) Cl(9) 155.7(8) yes . . . Cl(5) Cl(6) C(34) 144.8(19) yes . . . Cl(5) Cl(6) C(35) 98.3(17) yes . . . Cl(9) Cl(6) C(34) 20.1(16) yes . . . Cl(9) Cl(6) C(35) 78.0(15) yes . . . C(34) Cl(6) C(35) 97(2) yes . . . Cl(7) Cl(7) C(31) 105.6(13) yes 2_666 . . Cl(7) Cl(7) C(35) 125.1(16) yes 2_666 . . C(31) Cl(7) C(35) 61.7(16) yes . . . Cl(2) Cl(9) Cl(2) 95.5(14) yes 1_655 . 2_666 Cl(2) Cl(9) Cl(6) 124.0(10) yes 1_655 . . Cl(2) Cl(9) C(34) 134(2) yes 1_655 . . Cl(2) Cl(9) Cl(6) 130.0(13) yes 2_666 . . Cl(2) Cl(9) C(34) 130(2) yes 2_666 . . Cl(6) Cl(9) C(34) 20.3(16) yes . . . F(3) F(2) C(2) 45.7(17) yes . . . F(2) F(3) C(2) 46.9(14) yes . . . F(6) F(5) C(4) 39.7(9) yes . . . F(5) F(6) F(7) 121.8(10) yes . . . F(5) F(6) C(4) 68.9(13) yes . . . F(7) F(6) C(4) 53.9(12) yes . . . F(6) F(7) C(4) 37.3(7) yes . . . F(13) F(11) C(8) 38.9(15) yes . . . F(11) F(13) C(8) 43.2(18) yes . . . Ru(1) O(1) C(1) 116.5(7) yes . . . Ru(1) O(2) C(1) 116.3(7) yes 2_665 . . Ru(1) O(3) C(3) 116.9(7) yes . . . Ru(1) O(4) C(3) 117.2(6) yes 2_665 . . Ru(2) O(5) C(5) 117.5(7) yes . . . Ru(2) O(6) C(5) 116.5(6) yes 2_656 . . Ru(2) O(7) C(7) 117.1(8) yes . . . Ru(2) O(8) C(7) 117.0(8) yes 2_656 . . Ru(1) N(1) C(9) 155.8(7) yes . . . Ru(2) N(2) C(11) 176.7(6) yes . . . O(1) C(1) O(2) 128.4(9) yes . . . O(1) C(1) C(2) 114.6(16) yes . . . O(2) C(1) C(2) 117.0(15) yes . . . F(1) C(2) F(2) 115(2) yes . . . F(1) C(2) F(3) 106(2) yes . . . F(1) C(2) C(1) 122(3) yes . . . F(2) C(2) F(3) 87(2) yes . . . F(2) C(2) C(1) 111.1(17) yes . . . F(3) C(2) C(1) 110(3) yes . . . O(3) C(3) O(4) 127.2(9) yes . . . O(3) C(3) C(4) 116.3(10) yes . . . O(4) C(3) C(4) 116.4(9) yes . . . F(4) C(4) F(5) 85.5(12) yes . . . F(4) C(4) F(6) 122.3(11) yes . . . F(4) C(4) F(7) 96.6(14) yes . . . F(4) C(4) C(3) 116.3(11) yes . . . F(5) C(4) F(6) 71.4(13) yes . . . F(5) C(4) F(7) 157.5(13) yes . . . F(5) C(4) C(3) 98.1(15) yes . . . F(6) C(4) F(7) 88.8(13) yes . . . F(6) C(4) C(3) 118.8(13) yes . . . F(7) C(4) C(3) 100.9(10) yes . . . O(5) C(5) O(6) 126.9(9) yes . . . O(5) C(5) C(6) 116.9(13) yes . . . O(6) C(5) C(6) 116.2(12) yes . . . F(8) C(6) F(9) 116.6(17) yes . . . F(8) C(6) F(10) 100.7(15) yes . . . F(8) C(6) C(5) 115.1(16) yes . . . F(9) C(6) F(10) 99.4(17) yes . . . F(9) C(6) C(5) 111.8(14) yes . . . F(10) C(6) C(5) 111.2(16) yes . . . O(7) C(7) O(8) 127.1(12) yes . . . O(7) C(7) C(8) 114.5(16) yes . . . O(8) C(7) C(8) 118.3(16) yes . . . F(11) C(8) F(12) 98(3) yes . . . F(11) C(8) F(13) 98(3) yes . . . F(11) C(8) C(7) 111(3) yes . . . F(12) C(8) F(13) 115(3) yes . . . F(12) C(8) C(7) 114(3) yes . . . F(13) C(8) C(7) 118(3) yes . . . N(1) C(9) C(10) 174.9(9) yes . . . C(9) C(10) C(11) 118.1(7) yes . . . C(9) C(10) C(12) 119.8(8) yes . . . C(11) C(10) C(12) 122.2(8) yes . . . N(2) C(11) C(10) 176.3(8) yes . . . C(10) C(12) C(13) 121.3(7) yes . . . C(10) C(12) C(14) 120.4(8) yes . . . C(13) C(12) C(14) 118.3(7) yes . . . C(12) C(13) C(14) 120.3(8) yes . . 2_655 C(12) C(14) C(13) 121.3(8) yes . . 2_655 C(16) C(15) C(30) 121.5(12) yes . . . C(15) C(16) C(17) 120.8(12) yes . . . C(16) C(17) C(18) 122.5(11) yes . . . C(16) C(17) C(29) 120.0(12) yes . . . C(18) C(17) C(29) 117.5(10) yes . . . C(17) C(18) C(19) 121.8(12) yes . . . C(18) C(19) C(20) 122.3(13) yes . . . C(19) C(20) C(21) 117.9(11) yes . . . C(19) C(20) C(22) 126.2(12) yes . . . C(21) C(20) C(22) 116.0(11) yes . . . C(20) C(21) C(25) 119.9(11) yes . . . C(20) C(21) C(29) 121.1(11) yes . . . C(25) C(21) C(29) 118.9(12) yes . . . C(20) C(22) C(23) 121.6(13) yes . . . C(22) C(23) C(24) 122.5(13) yes . . . C(23) C(24) C(25) 118.6(13) yes . . . C(21) C(25) C(24) 121.5(12) yes . . . C(21) C(25) C(26) 118.3(11) yes . . . C(24) C(25) C(26) 120.2(12) yes . . . C(25) C(26) C(27) 121.3(12) yes . . . C(26) C(27) C(28) 121.8(12) yes . . . C(27) C(28) C(29) 118.8(11) yes . . . C(27) C(28) C(30) 123.9(12) yes . . . C(29) C(28) C(30) 117.3(11) yes . . . C(17) C(29) C(21) 119.4(11) yes . . . C(17) C(29) C(28) 119.8(10) yes . . . C(21) C(29) C(28) 120.8(11) yes . . . C(15) C(30) C(28) 120.5(12) yes . . . Cl(5) C(31) Cl(7) 111.3(17) yes . . . Cl(5) C(31) C(32) 111(3) yes . . . Cl(7) C(31) C(32) 112(3) yes . . . Cl(1) C(32) Cl(3) 118(3) yes . . . Cl(1) C(32) C(31) 110(3) yes . . . Cl(1) C(32) C(33) 89(3) yes . . . Cl(3) C(32) C(31) 108(3) yes . . . Cl(3) C(32) C(33) 33.2(19) yes . . . C(31) C(32) C(33) 138(4) yes . . . Cl(2) C(33) Cl(3) 74(4) yes . . . Cl(2) C(33) Cl(4) 96(4) yes . . . Cl(2) C(33) C(32) 137(4) yes . . . Cl(3) C(33) Cl(4) 54(3) yes . . . Cl(3) C(33) C(32) 67(4) yes . . . Cl(4) C(33) C(32) 75(3) yes . . . Cl(6) C(34) Cl(9) 140(3) yes . . . Cl(6) C(35) Cl(7) 98(3) yes . . . Cl(6) C(35) Cl(8) 114(3) yes . . . Cl(7) C(35) Cl(8) 141(3) yes . . . C(12) C(13) H(1) 119.847 no . . . C(14) C(13) H(1) 119.833 no 2_655 . . C(12) C(14) H(2) 119.337 no . . . C(13) C(14) H(2) 119.318 no 2_655 . . C(16) C(15) H(3) 119.230 no . . . C(30) C(15) H(3) 119.243 no . . . C(15) C(16) H(4) 119.611 no . . . C(17) C(16) H(4) 119.611 no . . . C(17) C(18) H(5) 119.120 no . . . C(19) C(18) H(5) 119.107 no . . . C(18) C(19) H(6) 118.835 no . . . C(20) C(19) H(6) 118.836 no . . . C(20) C(22) H(7) 119.203 no . . . C(23) C(22) H(7) 119.199 no . . . C(22) C(23) H(8) 118.763 no . . . C(24) C(23) H(8) 118.778 no . . . C(23) C(24) H(9) 120.706 no . . . C(25) C(24) H(9) 120.723 no . . . C(25) C(26) H(10) 119.321 no . . . C(27) C(26) H(10) 119.335 no . . . C(26) C(27) H(11) 119.098 no . . . C(28) C(27) H(11) 119.095 no . . . C(15) C(30) H(12) 119.732 no . . . C(28) C(30) H(12) 119.733 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 Cl(1) Cl(4) 2.832(18) no . . Cl(1) Cl(5) 3.164(14) no . . Cl(2) Cl(8) 2.95(4) no . 1_455 Cl(3) Cl(7) 3.29(2) no . . Cl(3) Cl(7) 3.217(19) no . 2_666 Cl(3) C(34) 3.38(4) no . 2_666 Cl(4) Cl(7) 3.567(17) no . 2_666 Cl(5) Cl(7) 3.254(14) no . 2_666 Cl(7) C(34) 3.45(4) no . . Cl(8) Cl(9) 2.76(2) no . . Cl(8) C(33) 3.46(6) no . 1_655 Cl(8) C(34) 3.02(4) no . . F(1) O(1) 2.633(11) no . . F(1) O(2) 3.409(14) no . . F(2) O(1) 3.350(15) no . . F(2) O(2) 2.713(13) no . . F(3) O(1) 3.283(18) no . . F(3) O(2) 2.719(13) no . . F(4) O(3) 2.642(9) no . . F(4) O(4) 3.458(10) no . . F(5) O(3) 3.19(2) no . . F(5) O(4) 2.98(2) no . . F(6) O(3) 3.410(10) no . . F(6) O(4) 2.647(10) no . . F(6) C(13) 3.537(12) no . 2_665 F(7) O(3) 3.074(17) no . . F(7) O(4) 3.026(18) no . . F(8) O(5) 3.433(12) no . . F(8) O(6) 2.688(11) no . . F(9) O(5) 2.916(11) no . . F(9) O(6) 3.167(12) no . . F(10) O(5) 2.702(11) no . . F(10) O(6) 3.429(14) no . . F(11) O(7) 3.29(2) no . . F(11) O(8) 2.77(2) no . . F(12) O(7) 3.234(19) no . . F(12) O(8) 2.80(2) no . . F(13) O(7) 2.599(19) no . . F(13) O(8) 3.432(19) no . . O(1) C(3) 3.570(10) no . . O(1) C(3) 3.480(14) no . 2_665 O(2) C(3) 3.552(10) no . . O(2) C(3) 3.496(13) no . 2_665 O(3) C(1) 3.569(11) no . . O(3) C(1) 3.458(15) no . 2_665 O(4) C(1) 3.572(10) no . . O(4) C(1) 3.452(14) no . 2_665 O(4) C(13) 3.502(11) no . 2_665 O(5) C(7) 3.460(14) no . . O(5) C(7) 3.584(15) no . 2_656 O(6) C(7) 3.468(13) no . . O(6) C(7) 3.598(13) no . 2_656 O(7) C(5) 3.462(12) no . . O(7) C(5) 3.592(13) no . 2_656 O(8) C(5) 3.455(13) no . . N(1) C(11) 3.504(11) no . . N(1) C(12) 3.431(10) no . . N(1) C(13) 3.475(10) no . . N(2) C(9) 3.503(12) no . . N(2) C(12) 3.463(11) no . . N(2) C(14) 3.536(11) no . . C(9) C(13) 2.843(11) no . . C(11) C(14) 2.861(11) no . . C(12) C(12) 2.830(11) no . 2_655 C(13) C(13) 2.834(12) no . 2_655 C(14) C(14) 2.813(12) no . 2_655 C(15) C(29) 2.789(16) no . . C(16) C(28) 2.823(17) no . . C(17) C(20) 2.844(17) no . . C(17) C(30) 2.784(19) no . . C(18) C(21) 2.795(17) no . . C(19) C(29) 2.810(18) no . . C(20) C(24) 2.857(19) no . . C(21) C(23) 2.783(17) no . . C(21) C(27) 2.821(18) no . . C(22) C(25) 2.76(2) no . . C(25) C(28) 2.828(17) no . . C(26) C(29) 2.804(17) no . . C(31) C(34) 3.59(5) no . . C(32) C(35) 3.47(7) no . . Cl(1) F(2) 3.015(16) no . 2_565 Cl(1) O(1) 3.495(12) no . . Cl(1) O(3) 3.437(12) no . . Cl(1) N(1) 3.573(13) no . . Cl(4) F(11) 2.91(3) no . 2_656 Cl(5) O(8) 3.556(12) no . 2_656 Cl(5) N(2) 3.438(12) no . . Cl(5) C(11) 3.451(13) no . . Cl(6) N(2) 3.529(12) no . . Cl(6) C(9) 3.549(12) no . . Cl(6) C(11) 3.478(12) no . . Cl(7) F(4) 3.428(14) no . . Cl(8) F(3) 3.12(3) no . 2_665 Cl(8) O(2) 3.271(11) no . 2_665 Cl(9) F(9) 3.56(3) no . . Cl(9) F(10) 3.26(3) no . . F(1) F(2) 3.17(3) no . 2_565 F(1) F(7) 3.339(18) no . 2_565 F(1) F(8) 3.363(18) no . 1_454 F(1) C(26) 3.37(2) no . 2_555 F(1) C(27) 3.368(17) no . 2_555 F(2) Cl(1) 3.015(16) no . 2_565 F(2) F(1) 3.17(3) no . 2_565 F(2) F(2) 3.32(3) no . 2_565 F(2) C(2) 3.47(4) no . 2_565 F(3) Cl(8) 3.12(3) no . 2_665 F(3) F(8) 2.999(18) no . 1_454 F(3) F(9) 3.018(16) no . 1_454 F(3) F(10) 3.56(2) no . 1_454 F(3) C(6) 3.40(3) no . 1_454 F(3) C(33) 3.47(6) no . 2_565 F(4) Cl(7) 3.428(14) no . . F(4) F(9) 3.195(15) no . 2_666 F(4) F(11) 3.289(16) no . 1_565 F(4) F(13) 3.529(16) no . 1_565 F(5) F(11) 3.22(3) no . 1_565 F(5) F(13) 2.31(3) no . 1_565 F(5) O(7) 3.30(3) no . 1_565 F(5) C(7) 3.54(3) no . 1_565 F(5) C(8) 3.15(4) no . 1_565 F(5) C(19) 3.33(3) no . 2_665 F(6) O(6) 3.466(12) no . 2_666 F(6) O(7) 3.383(9) no . 1_565 F(6) C(14) 3.282(11) no . 1_565 F(7) F(1) 3.339(18) no . 2_565 F(7) F(8) 3.21(2) no . 2_666 F(7) F(9) 2.82(2) no . 2_666 F(7) O(6) 3.438(13) no . 2_666 F(7) C(6) 3.23(3) no . 2_666 F(7) C(27) 3.242(18) no . 1_565 F(8) F(1) 3.363(18) no . 1_656 F(8) F(3) 2.999(18) no . 1_656 F(8) F(7) 3.21(2) no . 2_666 F(8) F(13) 3.47(2) no . 2_756 F(9) Cl(9) 3.56(3) no . . F(9) F(3) 3.018(16) no . 1_656 F(9) F(4) 3.195(15) no . 2_666 F(9) F(7) 2.82(2) no . 2_666 F(9) C(32) 3.33(5) no . 2_666 F(9) C(33) 3.58(6) no . 2_666 F(9) C(34) 3.31(4) no . . F(10) Cl(9) 3.26(3) no . . F(10) F(3) 3.56(2) no . 1_656 F(10) F(11) 3.42(3) no . 2_756 F(10) F(12) 3.25(3) no . 2_756 F(10) F(13) 2.94(2) no . 2_756 F(10) C(8) 3.48(4) no . 2_756 F(10) C(34) 3.25(4) no . . F(11) Cl(4) 2.91(3) no . 2_656 F(11) F(4) 3.289(16) no . 1_545 F(11) F(5) 3.22(3) no . 1_545 F(11) F(10) 3.42(3) no . 2_756 F(12) F(10) 3.25(3) no . 2_756 F(12) C(22) 3.437(19) no . 1_656 F(13) F(4) 3.529(16) no . 1_545 F(13) F(5) 2.31(3) no . 1_545 F(13) F(8) 3.47(2) no . 2_756 F(13) F(10) 2.94(2) no . 2_756 O(1) Cl(1) 3.495(12) no . . O(2) Cl(8) 3.271(11) no . 2_665 O(3) Cl(1) 3.437(12) no . . O(3) C(31) 3.60(4) no . . O(3) C(35) 3.57(5) no . . O(5) C(34) 3.35(4) no . . O(6) F(6) 3.466(12) no . 2_666 O(6) F(7) 3.438(13) no . 2_666 O(7) F(5) 3.30(3) no . 1_545 O(7) F(6) 3.383(9) no . 1_545 O(8) Cl(5) 3.556(12) no . 2_656 N(1) Cl(1) 3.573(13) no . . N(1) C(16) 3.577(12) no . . N(1) C(35) 3.59(5) no . . N(2) Cl(5) 3.438(12) no . . N(2) Cl(6) 3.529(12) no . . N(2) C(30) 3.509(12) no . . C(2) F(2) 3.47(4) no . 2_565 C(6) F(3) 3.40(3) no . 1_656 C(6) F(7) 3.23(3) no . 2_666 C(7) F(5) 3.54(3) no . 1_545 C(8) F(5) 3.15(4) no . 1_545 C(8) F(10) 3.48(4) no . 2_756 C(9) Cl(6) 3.549(12) no . . C(9) C(15) 3.501(13) no . . C(9) C(16) 3.230(12) no . . C(9) C(24) 3.349(14) no . 2_655 C(10) C(15) 3.245(13) no . . C(10) C(16) 3.314(12) no . . C(10) C(17) 3.587(11) no . . C(10) C(22) 3.559(13) no . 2_655 C(10) C(23) 3.348(12) no . 2_655 C(10) C(24) 3.393(13) no . 2_655 C(10) C(30) 3.499(13) no . . C(11) Cl(5) 3.451(13) no . . C(11) Cl(6) 3.478(12) no . . C(11) C(15) 3.265(13) no . . C(11) C(22) 3.376(14) no . 2_655 C(11) C(23) 3.398(14) no . 2_655 C(11) C(30) 3.283(12) no . . C(12) C(17) 3.370(12) no . . C(12) C(20) 3.505(13) no . 2_655 C(12) C(21) 3.271(12) no . 2_655 C(12) C(25) 3.383(13) no . 2_655 C(12) C(28) 3.473(12) no . . C(12) C(29) 3.276(11) no . . C(13) C(17) 3.309(13) no . . C(13) C(18) 3.411(12) no . . C(13) C(21) 3.471(12) no . 2_655 C(13) C(25) 3.344(11) no . 2_655 C(13) C(26) 3.397(12) no . 2_655 C(13) C(27) 3.587(14) no . 2_655 C(13) C(29) 3.451(12) no . . C(14) F(6) 3.282(11) no . 1_545 C(14) C(19) 3.475(13) no . 2_655 C(14) C(20) 3.270(11) no . 2_655 C(14) C(21) 3.386(12) no . 2_655 C(14) C(27) 3.456(12) no . . C(14) C(28) 3.240(12) no . . C(14) C(29) 3.399(12) no . . C(15) C(9) 3.501(13) no . . C(15) C(10) 3.245(13) no . . C(15) C(11) 3.265(13) no . . C(15) C(21) 3.334(13) no . 2_555 C(15) C(25) 3.587(15) no . 2_555 C(15) C(29) 3.589(12) no . 2_555 C(16) N(1) 3.577(12) no . . C(16) C(9) 3.230(12) no . . C(16) C(10) 3.314(12) no . . C(16) C(26) 3.589(15) no . 2_555 C(16) C(27) 3.559(13) no . 2_555 C(16) C(28) 3.581(12) no . 2_555 C(17) C(10) 3.587(11) no . . C(17) C(12) 3.370(12) no . . C(17) C(13) 3.309(13) no . . C(17) C(27) 3.599(14) no . 2_555 C(17) C(28) 3.330(13) no . 2_555 C(17) C(30) 3.598(12) no . 2_555 C(18) C(13) 3.411(12) no . . C(19) F(5) 3.33(3) no . 2_665 C(19) C(14) 3.475(13) no . 2_655 C(20) C(12) 3.505(13) no . 2_655 C(20) C(14) 3.270(11) no . 2_655 C(21) C(12) 3.271(12) no . 2_655 C(21) C(13) 3.471(12) no . 2_655 C(21) C(14) 3.386(12) no . 2_655 C(21) C(15) 3.334(13) no . 2_555 C(21) C(30) 3.569(15) no . 2_555 C(22) F(12) 3.437(19) no . 1_454 C(22) C(10) 3.559(13) no . 2_655 C(22) C(11) 3.376(14) no . 2_655 C(23) C(10) 3.348(12) no . 2_655 C(23) C(11) 3.398(14) no . 2_655 C(24) C(9) 3.349(14) no . 2_655 C(24) C(10) 3.393(13) no . 2_655 C(24) C(33) 3.54(5) no . 2_555 C(25) C(12) 3.383(13) no . 2_655 C(25) C(13) 3.344(11) no . 2_655 C(25) C(15) 3.587(15) no . 2_555 C(26) F(1) 3.37(2) no . 2_555 C(26) C(13) 3.397(12) no . 2_655 C(26) C(16) 3.589(15) no . 2_555 C(27) F(1) 3.368(17) no . 2_555 C(27) F(7) 3.242(18) no . 1_545 C(27) C(13) 3.587(14) no . 2_655 C(27) C(14) 3.456(12) no . . C(27) C(16) 3.559(13) no . 2_555 C(27) C(17) 3.599(14) no . 2_555 C(28) C(12) 3.473(12) no . . C(28) C(14) 3.240(12) no . . C(28) C(16) 3.581(12) no . 2_555 C(28) C(17) 3.330(13) no . 2_555 C(29) C(12) 3.276(11) no . . C(29) C(13) 3.451(12) no . . C(29) C(14) 3.399(12) no . . C(29) C(15) 3.589(12) no . 2_555 C(29) C(30) 3.567(13) no . 2_555 C(30) N(2) 3.509(12) no . . C(30) C(10) 3.499(13) no . . C(30) C(11) 3.283(12) no . . C(30) C(17) 3.598(12) no . 2_555 C(30) C(21) 3.569(15) no . 2_555 C(30) C(29) 3.567(13) no . 2_555 C(31) O(3) 3.60(4) no . . C(32) F(9) 3.33(5) no . 2_666 C(33) F(3) 3.47(6) no . 2_565 C(33) F(9) 3.58(6) no . 2_666 C(33) C(24) 3.54(5) no . 2_555 C(34) F(9) 3.31(4) no . . C(34) F(10) 3.25(4) no . . C(34) O(5) 3.35(4) no . . C(35) O(3) 3.57(5) no . . C(35) N(1) 3.59(5) no . . F(6) H(1) 3.0425 no . 2_665 O(4) H(1) 2.5638 no . 2_665 N(1) H(1) 2.8640 no . . N(2) H(2) 2.9289 no . . C(3) H(1) 3.5361 no . 2_665 C(9) H(1) 2.5193 no . . C(10) H(1) 2.6549 no . . C(10) H(2) 2.6311 no . . C(11) H(2) 2.5352 no . . C(12) H(1) 3.2954 no . 2_655 C(12) H(2) 3.2824 no . 2_655 C(13) H(2) 3.3376 no . . C(14) H(1) 3.3409 no . . C(16) H(5) 2.6777 no . . C(16) H(12) 3.2379 no . . C(17) H(3) 3.2293 no . . C(17) H(6) 3.2732 no . . C(18) H(4) 2.6606 no . . C(19) H(7) 2.7736 no . . C(20) H(5) 3.2562 no . . C(20) H(8) 3.3032 no . . C(21) H(6) 3.2884 no . . C(21) H(7) 3.2879 no . . C(21) H(9) 3.3132 no . . C(21) H(10) 3.3310 no . . C(22) H(6) 2.7616 no . . C(22) H(9) 3.2490 no . . C(24) H(7) 3.2411 no . . C(24) H(10) 2.6322 no . . C(25) H(8) 3.2197 no . . C(25) H(11) 3.2746 no . . C(26) H(9) 2.6284 no . . C(27) H(12) 2.7250 no . . C(28) H(3) 3.3034 no . . C(28) H(10) 3.2564 no . . C(29) H(4) 3.2924 no . . C(29) H(5) 3.3223 no . . C(29) H(11) 3.2963 no . . C(29) H(12) 3.2956 no . . C(30) H(4) 3.2418 no . . C(30) H(11) 2.7112 no . . H(1) H(2) 2.2876 no . 2_655 H(3) H(4) 2.2869 no . . H(3) H(12) 2.3199 no . . H(4) H(5) 2.5047 no . . H(5) H(6) 2.2350 no . . H(6) H(7) 2.6345 no . . H(7) H(8) 2.2815 no . . H(8) H(9) 2.3144 no . . H(9) H(10) 2.4548 no . . H(10) H(11) 2.2515 no . . H(11) H(12) 2.5695 no . . Cl(1) H(3) 3.3872 no . . Cl(1) H(4) 3.0134 no . . Cl(2) H(8) 3.0637 no . 2_555 Cl(4) H(3) 3.1042 no . . Cl(4) H(8) 3.4666 no . 2_555 Cl(5) H(3) 3.2896 no . . Cl(6) H(8) 3.1212 no . 2_655 Cl(8) H(9) 3.3140 no . 2_655 Cl(9) H(8) 3.0828 no . 2_655 F(1) H(4) 3.4934 no . . F(1) H(5) 2.9756 no . . F(1) H(10) 2.8843 no . 2_555 F(1) H(11) 2.8660 no . 2_555 F(2) H(9) 3.2135 no . 1_565 F(2) H(10) 3.0018 no . 1_565 F(5) H(5) 3.3724 no . 2_665 F(5) H(6) 2.6626 no . 2_665 F(6) H(2) 2.5034 no . 1_565 F(6) H(6) 3.5203 no . 2_665 F(6) H(11) 3.3213 no . 1_565 F(7) H(10) 3.2478 no . 1_565 F(7) H(11) 2.5224 no . 1_565 F(8) H(5) 3.4222 no . 1_656 F(8) H(6) 3.1579 no . 1_656 F(8) H(11) 2.9866 no . 2_656 F(8) H(12) 3.3438 no . 2_656 F(12) H(7) 2.8123 no . 1_656 F(13) H(6) 2.7223 no . 2_655 O(1) H(4) 3.1800 no . . O(1) H(5) 3.0166 no . . O(2) H(9) 3.1215 no . 1_565 O(2) H(10) 3.2533 no . 1_565 O(4) H(5) 3.5773 no . 2_665 O(4) H(10) 3.4365 no . 1_565 O(6) H(12) 3.0628 no . 2_656 O(7) H(7) 3.3393 no . 2_655 N(1) H(4) 3.2413 no . . N(1) H(9) 3.4127 no . 2_655 N(2) H(3) 3.5929 no . . N(2) H(7) 3.4373 no . 2_655 N(2) H(12) 3.2975 no . . C(1) H(5) 3.5315 no . . C(2) H(5) 3.4889 no . . C(9) H(4) 3.2009 no . . C(9) H(9) 3.3359 no . 2_655 C(10) H(3) 3.5452 no . . C(11) H(3) 3.3301 no . . C(11) H(7) 3.4825 no . 2_655 C(11) H(8) 3.5019 no . 2_655 C(11) H(12) 3.3923 no . . C(17) H(1) 3.3709 no . . C(18) H(1) 3.2364 no . . C(18) H(11) 3.5482 no . 2_555 C(18) H(12) 3.5132 no . 2_555 C(19) H(2) 3.3256 no . 2_655 C(19) H(12) 3.3197 no . 2_555 C(20) H(2) 3.2696 no . 2_655 C(20) H(12) 3.4842 no . 2_555 C(21) H(3) 3.4654 no . 2_555 C(25) H(1) 3.3983 no . 2_655 C(25) H(3) 3.5148 no . 2_555 C(25) H(4) 3.5413 no . 2_555 C(26) H(1) 3.2119 no . 2_655 C(26) H(4) 3.3216 no . 2_555 C(27) H(1) 3.5559 no . 2_655 C(27) H(2) 3.3321 no . . C(27) H(4) 3.4770 no . 2_555 C(27) H(5) 3.5962 no . 2_555 C(28) H(2) 3.2698 no . . C(30) H(2) 3.5977 no . . C(33) H(8) 3.3166 no . 2_555 C(33) H(9) 3.1167 no . 2_555 C(34) H(8) 2.8684 no . 2_655 H(1) C(17) 3.3709 no . . H(1) C(18) 3.2364 no . . H(1) C(25) 3.3983 no . 2_655 H(1) C(26) 3.2119 no . 2_655 H(1) C(27) 3.5559 no . 2_655 H(1) H(5) 3.4029 no . . H(1) H(10) 3.3730 no . 2_655 H(2) F(6) 2.5034 no . 1_545 H(2) C(19) 3.3256 no . 2_655 H(2) C(20) 3.2696 no . 2_655 H(2) C(27) 3.3321 no . . H(2) C(28) 3.2698 no . . H(2) C(30) 3.5977 no . . H(2) H(6) 3.5154 no . 2_655 H(2) H(11) 3.4996 no . . H(3) Cl(1) 3.3872 no . . H(3) Cl(4) 3.1042 no . . H(3) Cl(5) 3.2896 no . . H(3) N(2) 3.5929 no . . H(3) C(10) 3.5452 no . . H(3) C(11) 3.3301 no . . H(3) C(21) 3.4654 no . 2_555 H(3) C(25) 3.5148 no . 2_555 H(4) Cl(1) 3.0134 no . . H(4) F(1) 3.4934 no . . H(4) O(1) 3.1800 no . . H(4) N(1) 3.2413 no . . H(4) C(9) 3.2009 no . . H(4) C(25) 3.5413 no . 2_555 H(4) C(26) 3.3216 no . 2_555 H(4) C(27) 3.4770 no . 2_555 H(4) H(10) 3.5837 no . 2_555 H(5) F(1) 2.9756 no . . H(5) F(5) 3.3724 no . 2_665 H(5) F(8) 3.4222 no . 1_454 H(5) O(1) 3.0166 no . . H(5) O(4) 3.5773 no . 2_665 H(5) C(1) 3.5315 no . . H(5) C(2) 3.4889 no . . H(5) C(27) 3.5962 no . 2_555 H(5) H(1) 3.4029 no . . H(5) H(11) 3.3521 no . 2_555 H(6) F(5) 2.6626 no . 2_665 H(6) F(6) 3.5203 no . 2_665 H(6) F(8) 3.1579 no . 1_454 H(6) F(13) 2.7223 no . 2_655 H(6) H(2) 3.5154 no . 2_655 H(6) H(12) 3.5863 no . 2_555 H(7) F(12) 2.8123 no . 1_454 H(7) O(7) 3.3393 no . 2_655 H(7) N(2) 3.4373 no . 2_655 H(7) C(11) 3.4825 no . 2_655 H(8) Cl(2) 3.0637 no . 2_555 H(8) Cl(4) 3.4666 no . 2_555 H(8) Cl(6) 3.1212 no . 2_655 H(8) Cl(9) 3.0828 no . 2_655 H(8) C(11) 3.5019 no . 2_655 H(8) C(33) 3.3166 no . 2_555 H(8) C(34) 2.8684 no . 2_655 H(9) Cl(8) 3.3140 no . 2_655 H(9) F(2) 3.2135 no . 1_545 H(9) O(2) 3.1215 no . 1_545 H(9) N(1) 3.4127 no . 2_655 H(9) C(9) 3.3359 no . 2_655 H(9) C(33) 3.1167 no . 2_555 H(10) F(1) 2.8843 no . 2_555 H(10) F(2) 3.0018 no . 1_545 H(10) F(7) 3.2478 no . 1_545 H(10) O(2) 3.2533 no . 1_545 H(10) O(4) 3.4365 no . 1_545 H(10) H(1) 3.3730 no . 2_655 H(10) H(4) 3.5837 no . 2_555 H(11) F(1) 2.8660 no . 2_555 H(11) F(6) 3.3213 no . 1_545 H(11) F(7) 2.5224 no . 1_545 H(11) F(8) 2.9866 no . 2_656 H(11) C(18) 3.5482 no . 2_555 H(11) H(2) 3.4996 no . . H(11) H(5) 3.3521 no . 2_555 H(12) F(8) 3.3438 no . 2_656 H(12) O(6) 3.0628 no . 2_656 H(12) N(2) 3.2975 no . . H(12) C(11) 3.3923 no . . H(12) C(18) 3.5132 no . 2_555 H(12) C(19) 3.3197 no . 2_555 H(12) C(20) 3.4842 no . 2_555 H(12) H(6) 3.5863 no . 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 #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 939182' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data__Ru2-CF3CO2-TCNQF4-pyrene_2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C65 H26 Cl10 F28 N4 O16 Ru4' _chemical_formula_moiety 'C65 H26 Cl10 F28 N4 O16 Ru4' _chemical_formula_weight 2409.70 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/m 1' _symmetry_space_group_name_Hall '-P 2yb' _symmetry_Int_Tables_number 11 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,-Z 3 -X,-Y,-Z 4 +X,1/2-Y,+Z #------------------------------------------------------------------------------ _cell_length_a 9.895(4) _cell_length_b 21.386(7) _cell_length_c 20.452(7) _cell_angle_alpha 90.0000 _cell_angle_beta 99.418(7) _cell_angle_gamma 90.0000 _cell_volume 4270(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10151 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 27.54 _cell_measurement_temperature 103 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour darkgreen _exptl_crystal_size_max 0.153 _exptl_crystal_size_mid 0.145 _exptl_crystal_size_min 0.070 _exptl_crystal_density_diffrn 1.874 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2340.00 _exptl_absorpt_coefficient_mu 1.131 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.795 _exptl_absorpt_correction_T_max 0.924 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 103 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 27872 _diffrn_reflns_av_R_equivalents 0.0641 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measured_fraction_theta_full 0.985 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 22 _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 7634 _reflns_number_gt 5218 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0945 _refine_ls_wR_factor_ref 0.2739 _refine_ls_number_restraints 349 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7633 _refine_ls_number_parameters 647 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1246P)^2^+75.3887P] 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 0.000 _refine_diff_density_max 3.680 _refine_diff_density_min -1.300 _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 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.2594 0.8363 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; 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 0.97441(9) 0.55017(4) 0.48209(4) 0.0265(3) Uani 1.0 4 d . . . Ru(2) Ru 0.50782(9) 0.55222(4) 0.01164(4) 0.0221(3) Uani 1.0 4 d . . . Cl(1) Cl 0.730(3) 0.2500 0.4295(10) 0.111(6) Uani 0.5000 2 d . . . Cl(2) Cl 1.154(3) 0.2500 0.4088(10) 0.195(17) Uani 0.5000 2 d . . . Cl(3) Cl 0.8321(15) 0.3284(5) 0.3300(5) 0.080(4) Uani 0.5000 4 d . . . Cl(4) Cl 0.9333(19) 0.3162(8) 0.3098(8) 0.127(6) Uani 0.5000 4 d . . . Cl(5) Cl 1.0052(12) 0.3220(6) 0.1870(6) 0.091(3) Uani 0.5000 4 d . . . Cl(6) Cl 0.9978(13) 0.2955(5) 0.1141(7) 0.103(4) Uani 0.5000 4 d . . . Cl(7) Cl 0.8530(7) 0.3285(4) 0.0341(4) 0.0484(16) Uani 0.5000 4 d . . . Cl(8) Cl 0.6814(12) 0.2741(4) 0.0660(6) 0.086(3) Uani 0.5000 4 d . . . Cl(9) Cl -0.3718(10) 0.6818(4) -0.1226(5) 0.072(3) Uani 0.5000 4 d . . . Cl(10) Cl 1.139(3) 0.2500 0.3695(11) 0.136(10) Uani 0.5000 2 d . . . Cl(11) Cl -0.430(3) 0.6848(14) -0.2714(14) 0.235(13) Uani 0.5000 4 d . . . Cl(12) Cl 0.8418(19) 0.2500 0.4392(7) 0.079(4) Uani 0.5000 2 d . . . F(1) F 0.5704(11) 0.3920(7) 0.4379(7) 0.122(4) Uani 1.0 4 d . . . F(2) F 0.5154(12) 0.4847(7) 0.4295(8) 0.122(4) Uani 1.0 4 d . . . F(3) F 0.5877(12) 0.4471(8) 0.3523(7) 0.125(4) Uani 1.0 4 d . . . F(4) F 0.9292(9) 0.5421(5) 0.7216(4) 0.063(3) Uani 1.0 4 d . . . F(5) F 0.7563(10) 0.5881(4) 0.6638(5) 0.067(3) Uani 1.0 4 d . . . F(6) F 0.7496(9) 0.4908(4) 0.6812(5) 0.058(2) Uani 1.0 4 d . . . F(7) F 0.1876(10) 0.5024(5) 0.1529(5) 0.069(3) Uani 1.0 4 d . . . F(8) F 0.0587(9) 0.5316(4) 0.0643(5) 0.062(2) Uani 1.0 4 d . . . F(9) F 0.0900(9) 0.4346(4) 0.0810(6) 0.068(3) Uani 1.0 4 d . . . F(10) F 0.8711(17) 0.4706(8) 0.1727(7) 0.133(4) Uani 1.0 4 d . . . F(11) F 0.7319(16) 0.4995(5) 0.2260(5) 0.118(4) Uani 1.0 4 d . . . F(12) F 0.7348(15) 0.4049(5) 0.2015(5) 0.110(4) Uani 1.0 4 d . . . F(13) F 0.7717(6) 0.6388(3) 0.3122(3) 0.0190(12) Uani 1.0 4 d . . . F(14) F 0.6595(6) 0.6388(3) 0.1860(3) 0.0172(11) Uani 1.0 4 d . . . O(1) O 0.7830(8) 0.5203(4) 0.4384(4) 0.0335(19) Uani 1.0 4 d . . . O(2) O 0.8318(9) 0.4220(4) 0.4746(4) 0.0317(18) Uani 1.0 4 d . . . O(3) O 0.8961(8) 0.5687(4) 0.5669(4) 0.0301(18) Uani 1.0 4 d . . . O(4) O 0.9455(9) 0.4700(4) 0.6034(4) 0.0307(18) Uani 1.0 4 d . . . O(5) O 0.3320(8) 0.5462(3) 0.0546(4) 0.0301(18) Uani 1.0 4 d . . . O(6) O 0.3159(8) 0.4434(3) 0.0309(4) 0.0258(16) Uani 1.0 4 d . . . O(7) O 0.6256(9) 0.5308(4) 0.1019(4) 0.0335(19) Uani 1.0 4 d . . . O(8) O 0.6067(8) 0.4276(3) 0.0799(4) 0.0297(18) Uani 1.0 4 d . . . N(1) N 0.9142(9) 0.6499(4) 0.4500(4) 0.0206(16) Uani 1.0 4 d . . . N(2) N 0.5335(9) 0.6530(4) 0.0413(4) 0.0194(16) Uani 1.0 4 d . . . C(1) C 0.7531(13) 0.4631(6) 0.4441(6) 0.039(3) Uani 1.0 4 d . . . C(2) C 0.612(2) 0.4421(13) 0.4136(13) 0.105(4) Uani 1.0 4 d . . . C(3) C 0.8963(12) 0.5230(5) 0.6068(6) 0.030(3) Uani 1.0 4 d . . . C(4) C 0.8337(15) 0.5374(7) 0.6707(7) 0.048(3) Uani 1.0 4 d . . . C(5) C 0.2797(12) 0.4925(6) 0.0550(6) 0.031(3) Uani 1.0 4 d . . . C(6) C 0.1525(16) 0.4890(8) 0.0892(9) 0.058(3) Uani 1.0 4 d . . . C(7) C 0.6474(14) 0.4745(5) 0.1151(6) 0.036(3) Uani 1.0 4 d . . . C(8) C 0.732(3) 0.4602(10) 0.1811(10) 0.105(4) Uani 1.0 4 d . . . C(9) C 0.8779(10) 0.6931(5) 0.4204(5) 0.0184(16) Uani 1.0 4 d . . . C(10) C 0.8387(13) 0.7500 0.3841(7) 0.0160(18) Uani 1.0 2 d . . . C(11) C 0.7800(12) 0.7500 0.3186(7) 0.0145(18) Uani 1.0 2 d . . . C(12) C 0.7445(9) 0.6926(4) 0.2820(5) 0.0154(15) Uani 1.0 4 d . . . C(13) C 0.6881(9) 0.6936(4) 0.2172(5) 0.0136(14) Uani 1.0 4 d . . . C(14) C 0.6539(12) 0.7500 0.1790(6) 0.0126(18) Uani 1.0 2 d . . . C(15) C 0.5968(13) 0.7500 0.1149(6) 0.0145(18) Uani 1.0 2 d . . . C(16) C 0.5633(10) 0.6943(4) 0.0756(5) 0.0167(16) Uani 1.0 4 d . . . C(17) C 0.5659(19) 0.7500 0.4579(11) 0.054(3) Uani 1.0 2 d . . . C(18) C 0.5416(13) 0.8042(8) 0.4276(7) 0.050(3) Uani 1.0 4 d . . . C(19) C 0.4838(12) 0.8082(7) 0.3582(7) 0.0412(18) Uani 1.0 4 d . . . C(20) C 0.4558(12) 0.8644(6) 0.3234(7) 0.0404(19) Uani 1.0 4 d . . . C(21) C 0.4003(11) 0.8647(6) 0.2608(7) 0.0373(18) Uani 1.0 4 d . . . C(22) C 0.3674(11) 0.8072(6) 0.2231(6) 0.0318(17) Uani 1.0 4 d . . . C(23) C 0.3966(14) 0.7500 0.2575(8) 0.030(2) Uani 1.0 2 d . . . C(24) C 0.4549(15) 0.7500 0.3246(9) 0.034(2) Uani 1.0 2 d . . . C(25) C 0.3073(11) 0.8056(6) 0.1554(7) 0.037(2) Uani 1.0 4 d . . . C(26) C 0.2795(16) 0.7500 0.1228(10) 0.041(3) Uani 1.0 2 d . . . C(27) C 0.1571(17) 0.7500 0.3743(10) 0.045(3) Uani 1.0 2 d . . . C(28) C 0.1296(12) 0.8056(7) 0.3420(7) 0.042(2) Uani 1.0 4 d . . . C(29) C 0.0671(11) 0.8079(6) 0.2740(7) 0.0354(17) Uani 1.0 4 d . . . C(30) C 0.0331(12) 0.8653(6) 0.2398(7) 0.0400(19) Uani 1.0 4 d . . . C(31) C -0.0227(12) 0.8650(7) 0.1754(7) 0.0424(19) Uani 1.0 4 d . . . C(32) C -0.0518(12) 0.8075(7) 0.1382(7) 0.0410(18) Uani 1.0 4 d . . . C(33) C -0.0228(15) 0.7500 0.1734(9) 0.034(2) Uani 1.0 2 d . . . C(34) C 0.0368(14) 0.7500 0.2401(9) 0.031(2) Uani 1.0 2 d . . . C(35) C -0.1102(13) 0.8040(8) 0.0713(8) 0.051(3) Uani 1.0 4 d . . . C(36) C -0.1337(19) 0.7500 0.0401(11) 0.056(3) Uani 1.0 2 d . . . C(37) C 0.939(5) 0.2828(11) 0.3901(15) 0.188(19) Uani 1.0 4 d . . . C(38) C 0.894(3) 0.2500 0.1491(16) 0.110(12) Uani 1.0 2 d . . . C(39) C 0.780(3) 0.2897(10) 0.0931(11) 0.025(5) Uiso 0.5000 4 d . . . C(40) C -0.401(4) 0.616(4) -0.2102(18) 0.13(3) Uani 0.5000 4 d . . . H(1) H 0.6027 0.7500 0.5038 0.0653 Uiso 1.0 2 calc R . . H(2) H 0.5628 0.8416 0.4521 0.0595 Uiso 1.0 4 calc R . . H(3) H 0.4775 0.9030 0.3457 0.0484 Uiso 1.0 4 calc R . . H(4) H 0.3807 0.9037 0.2391 0.0447 Uiso 1.0 4 calc R . . H(5) H 0.2860 0.8437 0.1322 0.0444 Uiso 1.0 4 calc R . . H(6) H 0.2406 0.7500 0.0771 0.0486 Uiso 1.0 2 calc R . . H(7) H 0.1960 0.7500 0.4199 0.0540 Uiso 1.0 2 calc R . . H(8) H 0.1526 0.8436 0.3653 0.0499 Uiso 1.0 4 calc R . . H(9) H 0.0501 0.9039 0.2627 0.0480 Uiso 1.0 4 calc R . . H(10) H -0.0438 0.9038 0.1535 0.0509 Uiso 1.0 4 calc R . . H(11) H -0.1336 0.8417 0.0474 0.0615 Uiso 1.0 4 calc R . . H(12) H -0.1685 0.7500 -0.0060 0.0666 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) 0.0358(6) 0.0174(5) 0.0233(5) -0.0009(4) -0.0043(4) 0.0077(4) Ru(2) 0.0341(5) 0.0108(5) 0.0200(5) 0.0021(4) 0.0008(4) -0.0048(3) Cl(1) 0.18(2) 0.059(10) 0.100(13) 0.0000 0.032(15) 0.0000 Cl(2) 0.17(3) 0.37(5) 0.055(11) 0.0000 0.030(14) 0.0000 Cl(3) 0.130(10) 0.049(5) 0.049(5) 0.012(6) -0.017(6) 0.006(4) Cl(4) 0.159(14) 0.096(10) 0.101(10) -0.054(10) -0.051(10) 0.047(8) Cl(5) 0.088(7) 0.090(8) 0.095(7) -0.016(6) 0.011(6) -0.022(6) Cl(6) 0.102(8) 0.070(7) 0.147(11) -0.019(6) 0.043(8) -0.002(7) Cl(7) 0.051(4) 0.047(4) 0.048(4) -0.012(3) 0.013(3) -0.002(3) Cl(8) 0.109(8) 0.049(5) 0.101(7) 0.038(5) 0.016(6) 0.008(5) Cl(9) 0.086(6) 0.056(5) 0.075(6) -0.007(5) 0.012(5) 0.026(5) Cl(10) 0.21(3) 0.068(11) 0.102(15) 0.0000 -0.058(17) 0.0000 Cl(11) 0.19(2) 0.27(3) 0.24(3) -0.031(19) 0.015(19) -0.17(3) Cl(12) 0.103(12) 0.073(10) 0.063(8) 0.0000 0.019(9) 0.0000 F(1) 0.061(6) 0.118(8) 0.165(9) -0.047(6) -0.044(6) 0.055(7) F(2) 0.058(6) 0.129(8) 0.166(9) -0.025(6) -0.021(7) 0.011(8) F(3) 0.072(6) 0.178(10) 0.109(7) -0.060(7) -0.037(6) 0.019(7) F(4) 0.054(5) 0.093(6) 0.040(4) -0.004(4) 0.003(4) -0.005(5) F(5) 0.091(6) 0.052(5) 0.066(5) 0.031(5) 0.032(5) 0.025(4) F(6) 0.060(5) 0.053(5) 0.067(5) -0.003(4) 0.032(4) 0.005(4) F(7) 0.070(6) 0.085(6) 0.059(5) -0.011(5) 0.032(4) 0.001(5) F(8) 0.048(5) 0.054(5) 0.089(6) 0.013(4) 0.029(4) -0.010(5) F(9) 0.062(5) 0.045(4) 0.108(6) -0.009(4) 0.047(5) -0.009(5) F(10) 0.147(9) 0.126(9) 0.100(7) -0.012(7) -0.054(7) 0.029(7) F(11) 0.205(10) 0.065(6) 0.055(6) 0.026(7) -0.061(6) -0.004(5) F(12) 0.184(9) 0.040(5) 0.074(6) -0.010(6) -0.072(7) 0.024(5) F(13) 0.021(3) 0.010(3) 0.024(3) 0.000(2) 0.000(3) 0.003(3) F(14) 0.021(3) 0.003(3) 0.026(3) 0.001(2) 0.001(3) -0.003(2) O(1) 0.043(5) 0.020(4) 0.033(5) 0.007(4) -0.010(4) 0.009(4) O(2) 0.048(5) 0.010(4) 0.033(5) -0.004(4) -0.002(4) 0.006(4) O(3) 0.047(5) 0.018(4) 0.024(4) 0.003(4) 0.002(4) 0.008(4) O(4) 0.047(5) 0.010(4) 0.034(5) 0.007(4) 0.005(4) 0.005(3) O(5) 0.045(5) 0.006(4) 0.041(5) 0.002(3) 0.015(4) -0.006(3) O(6) 0.033(4) 0.009(4) 0.036(5) -0.000(3) 0.010(4) -0.004(3) O(7) 0.057(6) 0.012(4) 0.028(4) -0.005(4) -0.005(4) -0.005(4) O(8) 0.047(5) 0.005(4) 0.036(5) 0.001(3) 0.004(4) 0.007(3) N(1) 0.026(4) 0.015(4) 0.020(4) -0.002(3) 0.001(3) -0.001(3) N(2) 0.025(4) 0.011(4) 0.021(4) 0.005(3) 0.000(3) -0.005(3) C(1) 0.046(7) 0.026(7) 0.039(7) -0.006(6) -0.008(6) 0.011(6) C(2) 0.045(6) 0.125(9) 0.128(8) -0.037(6) -0.033(7) 0.039(8) C(3) 0.039(7) 0.022(6) 0.028(6) 0.000(5) 0.002(5) 0.006(5) C(4) 0.055(6) 0.047(5) 0.044(5) 0.010(4) 0.017(5) 0.016(5) C(5) 0.033(6) 0.028(7) 0.033(6) 0.001(5) 0.011(5) -0.003(5) C(6) 0.056(6) 0.048(5) 0.075(6) -0.000(5) 0.030(5) -0.007(5) C(7) 0.053(8) 0.013(6) 0.041(7) 0.007(5) 0.004(6) 0.003(5) C(8) 0.164(9) 0.058(6) 0.068(6) -0.009(7) -0.059(7) 0.011(5) C(9) 0.020(4) 0.014(4) 0.021(4) -0.001(3) 0.003(3) 0.002(3) C(10) 0.017(4) 0.011(4) 0.021(4) 0.0000 0.004(4) 0.0000 C(11) 0.013(4) 0.010(4) 0.021(4) 0.0000 0.006(4) 0.0000 C(12) 0.014(3) 0.010(3) 0.023(3) -0.001(3) 0.006(3) 0.002(3) C(13) 0.015(3) 0.006(3) 0.021(3) -0.000(3) 0.006(3) -0.000(3) C(14) 0.014(4) 0.005(4) 0.020(4) 0.0000 0.008(4) 0.0000 C(15) 0.017(4) 0.006(4) 0.021(4) 0.0000 0.005(4) 0.0000 C(16) 0.021(4) 0.009(4) 0.020(4) 0.004(3) 0.003(3) -0.000(3) C(17) 0.031(6) 0.081(7) 0.054(6) 0.0000 0.017(6) 0.0000 C(18) 0.027(4) 0.071(6) 0.053(5) 0.002(4) 0.016(4) -0.012(4) C(19) 0.022(4) 0.053(4) 0.053(4) 0.001(3) 0.016(4) -0.011(3) C(20) 0.022(4) 0.041(4) 0.062(4) 0.003(4) 0.019(4) -0.014(4) C(21) 0.020(4) 0.033(4) 0.063(4) 0.004(4) 0.019(4) -0.004(4) C(22) 0.014(3) 0.032(4) 0.052(4) 0.003(3) 0.016(3) 0.001(3) C(23) 0.013(4) 0.032(4) 0.048(5) 0.0000 0.015(4) 0.0000 C(24) 0.016(4) 0.042(5) 0.049(5) 0.0000 0.016(4) 0.0000 C(25) 0.016(4) 0.046(5) 0.052(5) 0.004(3) 0.014(4) 0.009(3) C(26) 0.018(5) 0.055(6) 0.050(6) 0.0000 0.013(5) 0.0000 C(27) 0.021(5) 0.063(7) 0.054(6) 0.0000 0.015(5) 0.0000 C(28) 0.020(4) 0.053(5) 0.055(5) -0.003(4) 0.016(4) -0.008(4) C(29) 0.018(4) 0.038(4) 0.055(4) -0.002(3) 0.018(3) -0.004(3) C(30) 0.022(4) 0.036(4) 0.066(5) -0.001(4) 0.021(4) 0.001(4) C(31) 0.023(4) 0.044(4) 0.066(5) 0.001(4) 0.023(4) 0.011(4) C(32) 0.021(4) 0.052(4) 0.055(4) 0.000(3) 0.020(4) 0.010(3) C(33) 0.016(4) 0.043(5) 0.048(5) 0.0000 0.018(4) 0.0000 C(34) 0.015(4) 0.035(5) 0.048(5) 0.0000 0.017(4) 0.0000 C(35) 0.029(5) 0.071(6) 0.058(5) 0.001(4) 0.018(4) 0.012(4) C(36) 0.032(6) 0.081(7) 0.058(7) 0.0000 0.018(6) 0.0000 C(37) 0.32(5) 0.049(13) 0.15(3) -0.02(2) -0.11(3) 0.024(15) C(38) 0.09(3) 0.16(4) 0.09(3) 0.0000 0.046(19) 0.0000 C(40) 0.035(18) 0.30(8) 0.046(19) 0.03(3) 0.003(15) -0.02(4) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _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(1) 2.2971(14) yes . 3_766 Ru(1) O(1) 2.059(8) yes . . Ru(1) O(2) 2.064(8) yes . 3_766 Ru(1) O(3) 2.051(8) yes . . Ru(1) O(4) 2.079(9) yes . 3_766 Ru(1) N(1) 2.281(9) yes . . Ru(2) Ru(2) 2.2837(14) yes . 3_665 Ru(2) O(5) 2.077(9) yes . . Ru(2) O(6) 2.076(8) yes . 3_665 Ru(2) O(7) 2.067(8) yes . . Ru(2) O(8) 2.070(8) yes . 3_665 Ru(2) N(2) 2.243(8) yes . . Cl(1) C(37) 2.44(6) yes . . Cl(1) C(37) 2.44(6) yes . 4_555 Cl(2) C(37) 2.21(5) yes . . Cl(2) C(37) 2.21(5) yes . 4_555 Cl(3) Cl(4) 1.17(3) yes . . Cl(3) C(37) 1.78(4) yes . . Cl(4) Cl(10) 2.61(3) yes . . Cl(4) C(37) 1.78(4) yes . . Cl(5) Cl(6) 1.587(18) yes . . Cl(5) C(38) 1.98(2) yes . . Cl(6) Cl(6) 1.945(16) yes . 4_555 Cl(6) Cl(7) 2.113(14) yes . . Cl(6) C(38) 1.66(3) yes . . Cl(6) C(39) 2.13(3) yes . . Cl(7) Cl(8) 2.242(14) yes . . Cl(7) C(39) 1.72(3) yes . . Cl(8) Cl(8) 1.030(12) yes . 4_555 Cl(8) C(39) 1.10(3) yes . . Cl(8) C(39) 1.72(3) yes . 4_555 Cl(9) C(40) 2.27(6) yes . . Cl(10) C(37) 2.20(6) yes . . Cl(10) C(37) 2.20(6) yes . 4_555 Cl(11) C(40) 1.93(7) yes . . Cl(12) C(37) 1.66(5) yes . . Cl(12) C(37) 1.66(5) yes . 4_555 F(1) C(2) 1.28(3) yes . . F(2) C(2) 1.39(3) yes . . F(3) C(2) 1.24(3) yes . . F(4) C(4) 1.289(15) yes . . F(5) C(4) 1.322(17) yes . . F(6) C(4) 1.338(18) yes . . F(7) C(6) 1.323(19) yes . . F(8) C(6) 1.340(18) yes . . F(9) C(6) 1.315(18) yes . . F(10) C(8) 1.44(4) yes . . F(11) C(8) 1.25(3) yes . . F(12) C(8) 1.25(3) yes . . F(13) C(12) 1.313(11) yes . . F(14) C(13) 1.342(10) yes . . O(1) C(1) 1.269(15) yes . . O(2) C(1) 1.268(14) yes . . O(3) C(3) 1.272(14) yes . . O(4) C(3) 1.240(14) yes . . O(5) C(5) 1.262(14) yes . . O(6) C(5) 1.237(14) yes . . O(7) C(7) 1.244(13) yes . . O(8) C(7) 1.260(14) yes . . N(1) C(9) 1.132(12) yes . . N(2) C(16) 1.135(12) yes . . C(1) C(2) 1.50(3) yes . . C(3) C(4) 1.57(2) yes . . C(5) C(6) 1.54(3) yes . . C(7) C(8) 1.50(3) yes . . C(9) C(10) 1.444(12) yes . . C(10) C(11) 1.370(19) yes . . C(11) C(12) 1.450(12) yes . . C(11) C(12) 1.450(12) yes . 4_565 C(12) C(13) 1.350(13) yes . . C(13) C(14) 1.448(11) yes . . C(14) C(15) 1.340(17) yes . . C(15) C(16) 1.445(11) yes . . C(15) C(16) 1.445(11) yes . 4_565 C(17) C(18) 1.318(19) yes . . C(17) C(18) 1.318(19) yes . 4_565 C(18) C(19) 1.443(19) yes . . C(19) C(20) 1.401(19) yes . . C(19) C(24) 1.429(16) yes . . C(20) C(21) 1.308(19) yes . . C(21) C(22) 1.461(17) yes . . C(22) C(23) 1.417(14) yes . . C(22) C(25) 1.415(17) yes . . C(23) C(24) 1.40(3) yes . . C(25) C(26) 1.369(16) yes . . C(27) C(28) 1.367(17) yes . . C(27) C(28) 1.367(17) yes . 4_565 C(28) C(29) 1.427(18) yes . . C(29) C(30) 1.425(18) yes . . C(29) C(34) 1.427(15) yes . . C(30) C(31) 1.342(19) yes . . C(31) C(32) 1.450(19) yes . . C(32) C(33) 1.431(16) yes . . C(32) C(35) 1.397(19) yes . . C(33) C(34) 1.39(3) yes . . C(35) C(36) 1.322(19) yes . . C(37) C(37) 1.40(4) yes . 4_555 C(38) C(39) 1.70(4) yes . . C(38) C(39) 1.70(4) yes . 4_555 C(39) C(39) 1.70(3) yes . 4_555 C(17) H(1) 0.949 no . . C(18) H(2) 0.950 no . . C(20) H(3) 0.950 no . . C(21) H(4) 0.950 no . . C(25) H(5) 0.950 no . . C(26) H(6) 0.951 no . . C(27) H(7) 0.950 no . . C(28) H(8) 0.950 no . . C(30) H(9) 0.950 no . . C(31) H(10) 0.950 no . . C(35) H(11) 0.950 no . . C(36) 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) 89.3(3) yes 3_766 . . Ru(1) Ru(1) O(2) 89.5(2) yes 3_766 . 3_766 Ru(1) Ru(1) O(3) 90.3(2) yes 3_766 . . Ru(1) Ru(1) O(4) 88.8(2) yes 3_766 . 3_766 Ru(1) Ru(1) N(1) 176.8(3) yes 3_766 . . O(1) Ru(1) O(2) 178.6(3) yes . . 3_766 O(1) Ru(1) O(3) 88.8(4) yes . . . O(1) Ru(1) O(4) 91.2(4) yes . . 3_766 O(1) Ru(1) N(1) 89.2(3) yes . . . O(2) Ru(1) O(3) 92.0(3) yes 3_766 . . O(2) Ru(1) O(4) 88.0(3) yes 3_766 . 3_766 O(2) Ru(1) N(1) 92.0(3) yes 3_766 . . O(3) Ru(1) O(4) 179.1(3) yes . . 3_766 O(3) Ru(1) N(1) 86.9(3) yes . . . O(4) Ru(1) N(1) 94.0(3) yes 3_766 . . Ru(2) Ru(2) O(5) 89.71(19) yes 3_665 . . Ru(2) Ru(2) O(6) 89.43(19) yes 3_665 . 3_665 Ru(2) Ru(2) O(7) 88.8(2) yes 3_665 . . Ru(2) Ru(2) O(8) 90.38(19) yes 3_665 . 3_665 Ru(2) Ru(2) N(2) 175.8(2) yes 3_665 . . O(5) Ru(2) O(6) 179.0(3) yes . . 3_665 O(5) Ru(2) O(7) 89.8(4) yes . . . O(5) Ru(2) O(8) 91.3(4) yes . . 3_665 O(5) Ru(2) N(2) 90.6(3) yes . . . O(6) Ru(2) O(7) 89.7(4) yes 3_665 . . O(6) Ru(2) O(8) 89.1(3) yes 3_665 . 3_665 O(6) Ru(2) N(2) 90.2(3) yes 3_665 . . O(7) Ru(2) O(8) 178.6(4) yes . . 3_665 O(7) Ru(2) N(2) 87.1(3) yes . . . O(8) Ru(2) N(2) 93.8(3) yes 3_665 . . C(37) Cl(1) C(37) 33.4(10) yes . . 4_555 C(37) Cl(2) C(37) 37.0(11) yes . . 4_555 Cl(4) Cl(3) C(37) 71.0(17) yes . . . Cl(3) Cl(4) Cl(10) 126.9(13) yes . . . Cl(3) Cl(4) C(37) 70.5(17) yes . . . Cl(10) Cl(4) C(37) 56.4(16) yes . . . Cl(6) Cl(5) C(38) 54.2(12) yes . . . Cl(5) Cl(6) Cl(6) 111.0(10) yes . . 4_555 Cl(5) Cl(6) Cl(7) 122.0(8) yes . . . Cl(5) Cl(6) C(38) 74.9(12) yes . . . Cl(5) Cl(6) C(39) 95.7(10) yes . . . Cl(6) Cl(6) Cl(7) 109.5(7) yes 4_555 . . Cl(6) Cl(6) C(38) 54.1(9) yes 4_555 . . Cl(6) Cl(6) C(39) 86.7(9) yes 4_555 . . Cl(7) Cl(6) C(38) 98.1(12) yes . . . Cl(7) Cl(6) C(39) 47.8(7) yes . . . C(38) Cl(6) C(39) 51.4(12) yes . . . Cl(6) Cl(7) Cl(8) 92.9(6) yes . . . Cl(6) Cl(7) C(39) 66.5(8) yes . . . Cl(8) Cl(7) C(39) 28.4(8) yes . . . Cl(7) Cl(8) Cl(8) 121.3(11) yes . . 4_555 Cl(7) Cl(8) C(39) 48.1(13) yes . . . Cl(7) Cl(8) C(39) 95.0(10) yes . . 4_555 Cl(8) Cl(8) C(39) 107.7(16) yes 4_555 . . Cl(8) Cl(8) C(39) 37.4(10) yes 4_555 . 4_555 C(39) Cl(8) C(39) 70.3(14) yes . . 4_555 Cl(4) Cl(10) Cl(4) 65.7(8) yes . . 4_555 Cl(4) Cl(10) C(37) 42.4(10) yes . . . Cl(4) Cl(10) C(37) 66.9(12) yes . . 4_555 Cl(4) Cl(10) C(37) 66.9(12) yes 4_555 . . Cl(4) Cl(10) C(37) 42.4(10) yes 4_555 . 4_555 C(37) Cl(10) C(37) 37.2(11) yes . . 4_555 C(37) Cl(12) C(37) 50.1(15) yes . . 4_555 Ru(1) O(1) C(1) 118.1(8) yes . . . Ru(1) O(2) C(1) 117.6(8) yes 3_766 . . Ru(1) O(3) C(3) 115.7(7) yes . . . Ru(1) O(4) C(3) 116.4(8) yes 3_766 . . Ru(2) O(5) C(5) 115.6(8) yes . . . Ru(2) O(6) C(5) 116.5(7) yes 3_665 . . Ru(2) O(7) C(7) 117.4(7) yes . . . Ru(2) O(8) C(7) 115.2(7) yes 3_665 . . Ru(1) N(1) C(9) 164.4(8) yes . . . Ru(2) N(2) C(16) 157.1(8) yes . . . O(1) C(1) O(2) 125.5(11) yes . . . O(1) C(1) C(2) 117.7(14) yes . . . O(2) C(1) C(2) 116.8(14) yes . . . F(1) C(2) F(2) 100.6(18) yes . . . F(1) C(2) F(3) 116(2) yes . . . F(1) C(2) C(1) 115.1(18) yes . . . F(2) C(2) F(3) 98.9(18) yes . . . F(2) C(2) C(1) 109.5(19) yes . . . F(3) C(2) C(1) 113.8(19) yes . . . O(3) C(3) O(4) 128.6(11) yes . . . O(3) C(3) C(4) 115.1(10) yes . . . O(4) C(3) C(4) 116.1(11) yes . . . F(4) C(4) F(5) 111.0(12) yes . . . F(4) C(4) F(6) 108.8(12) yes . . . F(4) C(4) C(3) 110.6(12) yes . . . F(5) C(4) F(6) 105.2(12) yes . . . F(5) C(4) C(3) 112.0(11) yes . . . F(6) C(4) C(3) 109.1(11) yes . . . O(5) C(5) O(6) 128.7(12) yes . . . O(5) C(5) C(6) 114.4(11) yes . . . O(6) C(5) C(6) 116.8(11) yes . . . F(7) C(6) F(8) 106.3(13) yes . . . F(7) C(6) F(9) 111.0(14) yes . . . F(7) C(6) C(5) 109.6(12) yes . . . F(8) C(6) F(9) 105.7(12) yes . . . F(8) C(6) C(5) 111.2(13) yes . . . F(9) C(6) C(5) 112.8(13) yes . . . O(7) C(7) O(8) 128.2(11) yes . . . O(7) C(7) C(8) 116.3(12) yes . . . O(8) C(7) C(8) 115.4(12) yes . . . F(10) C(8) F(11) 95.6(18) yes . . . F(10) C(8) F(12) 102(2) yes . . . F(10) C(8) C(7) 105.3(17) yes . . . F(11) C(8) F(12) 113.2(18) yes . . . F(11) C(8) C(7) 117.5(18) yes . . . F(12) C(8) C(7) 118.3(17) yes . . . N(1) C(9) C(10) 176.8(10) yes . . . C(9) C(10) C(9) 114.7(11) yes . . 4_565 C(9) C(10) C(11) 122.5(6) yes . . . C(9) C(10) C(11) 122.5(6) yes 4_565 . . C(10) C(11) C(12) 122.2(6) yes . . . C(10) C(11) C(12) 122.2(6) yes . . 4_565 C(12) C(11) C(12) 115.5(11) yes . . 4_565 F(13) C(12) C(11) 119.0(8) yes . . . F(13) C(12) C(13) 119.6(8) yes . . . C(11) C(12) C(13) 121.4(9) yes . . . F(14) C(13) C(12) 118.4(8) yes . . . F(14) C(13) C(14) 117.2(8) yes . . . C(12) C(13) C(14) 124.4(9) yes . . . C(13) C(14) C(13) 113.0(9) yes . . 4_565 C(13) C(14) C(15) 123.5(6) yes . . . C(13) C(14) C(15) 123.5(6) yes 4_565 . . C(14) C(15) C(16) 124.5(6) yes . . . C(14) C(15) C(16) 124.5(6) yes . . 4_565 C(16) C(15) C(16) 111.0(9) yes . . 4_565 N(2) C(16) C(15) 175.5(10) yes . . . C(18) C(17) C(18) 123.1(19) yes . . 4_565 C(17) C(18) C(19) 121.9(15) yes . . . C(18) C(19) C(20) 124.4(13) yes . . . C(18) C(19) C(24) 115.9(13) yes . . . C(20) C(19) C(24) 119.7(12) yes . . . C(19) C(20) C(21) 121.2(13) yes . . . C(20) C(21) C(22) 122.3(12) yes . . . C(21) C(22) C(23) 117.1(11) yes . . . C(21) C(22) C(25) 123.9(11) yes . . . C(23) C(22) C(25) 119.0(11) yes . . . C(22) C(23) C(22) 119.3(13) yes . . 4_565 C(22) C(23) C(24) 120.4(7) yes . . . C(22) C(23) C(24) 120.4(7) yes 4_565 . . C(19) C(24) C(19) 121.4(15) yes . . 4_565 C(19) C(24) C(23) 119.3(8) yes . . . C(19) C(24) C(23) 119.3(8) yes 4_565 . . C(22) C(25) C(26) 121.0(13) yes . . . C(25) C(26) C(25) 120.6(16) yes . . 4_565 C(28) C(27) C(28) 121.1(16) yes . . 4_565 C(27) C(28) C(29) 121.4(13) yes . . . C(28) C(29) C(30) 122.5(12) yes . . . C(28) C(29) C(34) 117.9(12) yes . . . C(30) C(29) C(34) 119.6(12) yes . . . C(29) C(30) C(31) 120.3(12) yes . . . C(30) C(31) C(32) 122.3(13) yes . . . C(31) C(32) C(33) 117.3(12) yes . . . C(31) C(32) C(35) 125.1(13) yes . . . C(33) C(32) C(35) 117.6(13) yes . . . C(32) C(33) C(32) 118.6(14) yes . . 4_565 C(32) C(33) C(34) 120.7(8) yes . . . C(32) C(33) C(34) 120.7(8) yes 4_565 . . C(29) C(34) C(29) 120.4(14) yes . . 4_565 C(29) C(34) C(33) 119.8(8) yes . . . C(29) C(34) C(33) 119.8(8) yes 4_565 . . C(32) C(35) C(36) 122.1(15) yes . . . C(35) C(36) C(35) 121.9(19) yes . . 4_565 Cl(1) C(37) Cl(2) 133.9(13) yes . . . Cl(1) C(37) Cl(3) 86.8(19) yes . . . Cl(1) C(37) Cl(4) 121(2) yes . . . Cl(1) C(37) Cl(10) 143.8(12) yes . . . Cl(1) C(37) Cl(12) 21.7(10) yes . . . Cl(1) C(37) C(37) 73(3) yes . . 4_555 Cl(2) C(37) Cl(3) 138(3) yes . . . Cl(2) C(37) Cl(4) 100(2) yes . . . Cl(2) C(37) Cl(10) 20.7(9) yes . . . Cl(2) C(37) Cl(12) 113.5(16) yes . . . Cl(2) C(37) C(37) 71(3) yes . . 4_555 Cl(3) C(37) Cl(4) 38.5(10) yes . . . Cl(3) C(37) Cl(10) 120(2) yes . . . Cl(3) C(37) Cl(12) 108(3) yes . . . Cl(3) C(37) C(37) 123(3) yes . . 4_555 Cl(4) C(37) Cl(10) 81.2(18) yes . . . Cl(4) C(37) Cl(12) 142(3) yes . . . Cl(4) C(37) C(37) 114(3) yes . . 4_555 Cl(10) C(37) Cl(12) 127.6(16) yes . . . Cl(10) C(37) C(37) 71(3) yes . . 4_555 Cl(12) C(37) C(37) 65(3) yes . . 4_555 Cl(5) C(38) Cl(5) 102.4(14) yes . . 4_555 Cl(5) C(38) Cl(6) 50.9(8) yes . . . Cl(5) C(38) Cl(6) 106.4(16) yes . . 4_555 Cl(5) C(38) C(39) 98.0(9) yes . . . Cl(5) C(38) C(39) 157.0(16) yes . . 4_555 Cl(5) C(38) Cl(6) 106.4(16) yes 4_555 . . Cl(5) C(38) Cl(6) 50.9(8) yes 4_555 . 4_555 Cl(5) C(38) C(39) 157.0(16) yes 4_555 . . Cl(5) C(38) C(39) 98.0(9) yes 4_555 . 4_555 Cl(6) C(38) Cl(6) 71.7(15) yes . . 4_555 Cl(6) C(38) C(39) 78.7(14) yes . . . Cl(6) C(38) C(39) 113(2) yes . . 4_555 Cl(6) C(38) C(39) 113(2) yes 4_555 . . Cl(6) C(38) C(39) 78.7(14) yes 4_555 . 4_555 C(39) C(38) C(39) 60.1(14) yes . . 4_555 Cl(6) C(39) Cl(7) 65.7(9) yes . . . Cl(6) C(39) Cl(8) 155.6(19) yes . . . Cl(6) C(39) Cl(8) 128.0(13) yes . . 4_555 Cl(6) C(39) C(38) 49.9(12) yes . . . Cl(6) C(39) C(39) 93.3(13) yes . . 4_555 Cl(7) C(39) Cl(8) 103.5(16) yes . . . Cl(7) C(39) Cl(8) 116.1(13) yes . . 4_555 Cl(7) C(39) C(38) 114.2(17) yes . . . Cl(7) C(39) C(39) 118.9(16) yes . . 4_555 Cl(8) C(39) Cl(8) 34.8(9) yes . . 4_555 Cl(8) C(39) C(38) 128.9(19) yes . . . Cl(8) C(39) C(39) 72.3(14) yes . . 4_555 Cl(8) C(39) C(38) 95.8(13) yes 4_555 . . Cl(8) C(39) C(39) 37.4(9) yes 4_555 . 4_555 C(38) C(39) C(39) 60.0(11) yes . . 4_555 Cl(9) C(40) Cl(11) 91(3) yes . . . C(18) C(17) H(1) 118.442 no . . . C(18) C(17) H(1) 118.442 no 4_565 . . C(17) C(18) H(2) 119.048 no . . . C(19) C(18) H(2) 119.056 no . . . C(19) C(20) H(3) 119.397 no . . . C(21) C(20) H(3) 119.385 no . . . C(20) C(21) H(4) 118.858 no . . . C(22) C(21) H(4) 118.853 no . . . C(22) C(25) H(5) 119.471 no . . . C(26) C(25) H(5) 119.493 no . . . C(25) C(26) H(6) 119.688 no . . . C(25) C(26) H(6) 119.688 no 4_565 . . C(28) C(27) H(7) 119.448 no . . . C(28) C(27) H(7) 119.448 no 4_565 . . C(27) C(28) H(8) 119.318 no . . . C(29) C(28) H(8) 119.310 no . . . C(29) C(30) H(9) 119.870 no . . . C(31) C(30) H(9) 119.862 no . . . C(30) C(31) H(10) 118.867 no . . . C(32) C(31) H(10) 118.857 no . . . C(32) C(35) H(11) 118.947 no . . . C(36) C(35) H(11) 118.944 no . . . C(35) C(36) H(12) 119.069 no . . . C(35) C(36) H(12) 119.069 no 4_565 . . 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 Cl(1) Cl(3) 2.94(3) no . 4_555 Cl(2) Cl(4) 3.07(3) no . 4_555 Cl(3) Cl(3) 3.353(14) no . 4_555 Cl(3) Cl(4) 3.298(19) no . 4_555 Cl(7) Cl(7) 3.358(10) no . 4_555 F(1) O(1) 3.458(15) no . . F(1) O(2) 2.651(13) no . . F(2) O(1) 2.732(15) no . . F(2) O(2) 3.391(15) no . . F(3) F(11) 3.341(19) no . . F(3) O(1) 2.860(15) no . . F(3) O(2) 3.225(14) no . . F(4) F(10) 2.694(16) no . 3_766 F(4) F(11) 3.465(17) no . 3_766 F(4) O(3) 3.177(11) no . . F(4) O(4) 2.894(12) no . . F(5) O(3) 2.629(13) no . . F(5) O(4) 3.489(13) no . . F(6) O(3) 3.383(12) no . . F(6) O(4) 2.738(13) no . . F(7) O(5) 2.811(13) no . . F(7) O(6) 3.234(13) no . . F(8) O(5) 2.762(12) no . . F(8) O(6) 3.327(12) no . . F(9) O(5) 3.486(12) no . . F(9) O(6) 2.613(13) no . . F(10) O(7) 2.917(17) no . . F(10) O(8) 3.108(17) no . . F(11) F(13) 3.450(12) no . . F(11) F(14) 3.141(12) no . . F(11) O(7) 2.669(13) no . . F(11) O(8) 3.408(13) no . . F(12) O(7) 3.442(12) no . . F(12) O(8) 2.645(13) no . . F(13) F(14) 2.637(8) no . . F(13) N(1) 2.948(10) no . . F(13) C(9) 2.567(11) no . . F(13) C(10) 2.818(9) no . . F(14) O(7) 2.867(9) no . . F(14) N(2) 3.032(10) no . . F(14) C(15) 2.803(8) no . . F(14) C(16) 2.590(10) no . . O(1) C(3) 3.444(13) no . . O(1) C(3) 3.570(15) no . 3_766 O(2) C(3) 3.439(13) no . . O(2) C(3) 3.586(15) no . 3_766 O(3) C(1) 3.499(14) no . . O(3) C(1) 3.580(16) no . 3_766 O(4) C(1) 3.495(14) no . . O(4) C(1) 3.582(16) no . 3_766 O(5) C(7) 3.515(15) no . . O(5) C(7) 3.537(16) no . 3_665 O(6) C(7) 3.509(14) no . . O(6) C(7) 3.534(15) no . 3_665 O(7) C(5) 3.498(14) no . . O(7) C(5) 3.522(15) no . 3_665 O(7) C(16) 3.576(12) no . . O(8) C(5) 3.481(14) no . . O(8) C(5) 3.579(15) no . 3_665 N(1) C(9) 3.420(13) no . 4_565 N(1) C(11) 3.522(14) no . . N(2) C(14) 3.542(13) no . . N(2) C(16) 3.342(12) no . 4_565 C(9) C(12) 2.921(13) no . . C(11) C(13) 2.442(15) no . 4_565 C(11) C(14) 2.923(18) no . . C(12) C(13) 2.783(13) no . 4_565 C(13) C(16) 2.958(13) no . . C(17) C(19) 2.41(3) no . 4_565 C(17) C(24) 2.77(3) no . . C(18) C(19) 2.80(2) no . 4_565 C(19) C(22) 2.815(18) no . . C(20) C(23) 2.809(15) no . . C(21) C(24) 2.790(15) no . . C(22) C(25) 2.796(18) no . 4_565 C(23) C(25) 2.440(19) no . 4_565 C(23) C(26) 2.81(3) no . . C(27) C(29) 2.44(2) no . 4_565 C(27) C(34) 2.81(3) no . . C(28) C(29) 2.817(19) no . 4_565 C(29) C(32) 2.834(18) no . . C(30) C(33) 2.825(16) no . . C(31) C(34) 2.809(16) no . . C(32) C(35) 2.76(2) no . 4_565 C(33) C(35) 2.42(2) no . 4_565 C(33) C(36) 2.77(3) no . . Cl(1) F(1) 3.44(2) no . . Cl(1) F(1) 3.44(2) no . 4_555 Cl(2) C(17) 3.56(3) no . 2_746 Cl(3) F(3) 3.586(19) no . . Cl(3) F(12) 3.111(14) no . . Cl(3) O(2) 3.571(13) no . . Cl(4) Cl(5) 2.72(2) no . . Cl(4) F(4) 3.425(19) no . 3_766 Cl(4) F(12) 3.306(19) no . . Cl(4) C(38) 3.54(4) no . . Cl(5) Cl(4) 2.72(2) no . . Cl(5) F(4) 3.459(15) no . 3_766 Cl(5) F(9) 3.434(16) no . 1_655 Cl(5) F(10) 3.44(2) no . . Cl(5) F(12) 3.262(18) no . . Cl(6) F(9) 3.216(15) no . 1_655 Cl(7) F(9) 3.291(11) no . 1_655 Cl(7) O(5) 3.568(10) no . 3_665 Cl(7) O(8) 3.472(11) no . . Cl(8) Cl(9) 3.575(16) no . 3_565 Cl(8) O(8) 3.388(12) no . . Cl(8) N(2) 3.201(13) no . 3_665 Cl(8) C(16) 3.522(14) no . 3_665 Cl(9) Cl(8) 3.575(16) no . 3_565 Cl(9) Cl(9) 2.919(13) no . 4_565 Cl(9) O(6) 3.261(11) no . 3_565 Cl(9) O(8) 3.507(13) no . 3_565 Cl(11) Cl(11) 2.79(4) no . 4_565 Cl(11) F(3) 3.51(3) no . 3_565 Cl(11) F(5) 3.20(3) no . 1_454 F(1) Cl(1) 3.44(2) no . . F(1) F(5) 3.572(14) no . 3_666 F(2) F(2) 3.02(3) no . 3_666 F(2) F(5) 3.408(16) no . 3_666 F(2) F(6) 3.214(15) no . 3_666 F(3) Cl(3) 3.586(19) no . . F(3) Cl(11) 3.51(3) no . 3_565 F(3) F(5) 3.449(16) no . 3_666 F(3) F(6) 3.553(15) no . 3_666 F(3) C(40) 3.45(5) no . 3_565 F(4) Cl(4) 3.425(19) no . 3_766 F(4) Cl(5) 3.459(15) no . 3_766 F(4) F(7) 3.132(13) no . 3_666 F(5) Cl(11) 3.20(3) no . 1_656 F(5) F(1) 3.572(14) no . 3_666 F(5) F(2) 3.408(16) no . 3_666 F(5) F(3) 3.449(16) no . 3_666 F(5) C(40) 3.27(4) no . 1_656 F(6) F(2) 3.214(15) no . 3_666 F(6) F(3) 3.553(15) no . 3_666 F(6) F(7) 3.353(13) no . 3_666 F(6) C(20) 3.374(15) no . 2_646 F(6) C(21) 3.384(16) no . 2_646 F(7) F(4) 3.132(13) no . 3_666 F(7) F(6) 3.353(13) no . 3_666 F(7) F(10) 3.29(2) no . 1_455 F(7) C(31) 3.592(17) no . 4_565 F(7) C(40) 3.37(6) no . 3_565 F(8) F(8) 3.015(13) no . 3_565 F(8) F(9) 3.176(14) no . 3_565 F(8) F(10) 3.377(19) no . 1_455 F(8) C(6) 3.502(18) no . 3_565 F(8) C(31) 3.362(17) no . 4_565 F(9) Cl(5) 3.434(16) no . 1_455 F(9) Cl(6) 3.216(15) no . 1_455 F(9) Cl(7) 3.291(11) no . 1_455 F(9) F(8) 3.176(14) no . 3_565 F(9) F(10) 3.18(2) no . 1_455 F(10) Cl(5) 3.44(2) no . . F(10) F(7) 3.29(2) no . 1_655 F(10) F(8) 3.377(19) no . 1_655 F(10) F(9) 3.18(2) no . 1_655 F(10) C(6) 3.52(3) no . 1_655 F(12) Cl(3) 3.111(14) no . . F(12) Cl(4) 3.306(19) no . . F(12) Cl(5) 3.262(18) no . . F(12) C(39) 3.39(3) no . . F(12) C(40) 3.36(4) no . 3_565 F(13) C(19) 3.341(14) no . 4_565 F(13) C(20) 3.172(13) no . 4_565 F(13) C(29) 3.347(13) no . 4_665 F(13) C(30) 3.185(15) no . 4_665 F(14) C(21) 3.195(14) no . 4_565 F(14) C(22) 3.314(13) no . 4_565 F(14) C(31) 3.188(13) no . 4_665 F(14) C(32) 3.369(14) no . 4_665 O(2) Cl(3) 3.571(13) no . . O(5) Cl(7) 3.568(10) no . 3_665 O(6) Cl(9) 3.261(11) no . 3_565 O(8) Cl(7) 3.472(11) no . . O(8) Cl(8) 3.388(12) no . . O(8) Cl(9) 3.507(13) no . 3_565 O(8) C(39) 3.40(3) no . . N(1) C(28) 3.445(16) no . 4_665 N(2) Cl(8) 3.201(13) no . 3_665 N(2) C(25) 3.597(16) no . 4_565 N(2) C(35) 3.598(15) no . 4_665 C(6) F(8) 3.502(18) no . 3_565 C(6) F(10) 3.52(3) no . 1_455 C(9) C(17) 3.52(3) no . . C(9) C(18) 3.355(16) no . 4_565 C(9) C(27) 3.29(2) no . 1_655 C(9) C(28) 3.176(17) no . 4_665 C(10) C(17) 3.30(3) no . . C(10) C(18) 3.410(19) no . . C(10) C(18) 3.410(19) no . 4_565 C(10) C(27) 3.19(3) no . 1_655 C(10) C(28) 3.355(18) no . 1_655 C(10) C(28) 3.355(18) no . 4_665 C(11) C(19) 3.403(18) no . . C(11) C(19) 3.403(18) no . 4_565 C(11) C(24) 3.24(2) no . . C(11) C(29) 3.359(17) no . 1_655 C(11) C(29) 3.359(17) no . 4_665 C(11) C(34) 3.22(3) no . 1_655 C(12) C(19) 3.226(17) no . 4_565 C(12) C(20) 3.340(16) no . 4_565 C(12) C(21) 3.579(14) no . 4_565 C(12) C(24) 3.361(18) no . . C(12) C(29) 3.223(15) no . 4_665 C(12) C(30) 3.353(16) no . 4_665 C(12) C(34) 3.379(18) no . 1_655 C(13) C(21) 3.360(16) no . 4_565 C(13) C(22) 3.195(14) no . 4_565 C(13) C(23) 3.351(17) no . . C(13) C(30) 3.597(15) no . 4_665 C(13) C(31) 3.360(16) no . 4_665 C(13) C(32) 3.256(17) no . 4_665 C(13) C(33) 3.359(18) no . 1_655 C(14) C(22) 3.344(17) no . . C(14) C(22) 3.344(17) no . 4_565 C(14) C(23) 3.22(2) no . . C(14) C(25) 3.587(16) no . . C(14) C(25) 3.587(16) no . 4_565 C(14) C(32) 3.389(17) no . 1_655 C(14) C(32) 3.389(17) no . 4_665 C(14) C(33) 3.22(2) no . 1_655 C(15) C(25) 3.328(18) no . . C(15) C(25) 3.328(18) no . 4_565 C(15) C(26) 3.17(2) no . . C(15) C(35) 3.374(19) no . 1_655 C(15) C(35) 3.374(19) no . 4_665 C(15) C(36) 3.28(3) no . 1_655 C(16) Cl(8) 3.522(14) no . 3_665 C(16) C(25) 3.229(16) no . 4_565 C(16) C(26) 3.34(2) no . . C(16) C(35) 3.247(17) no . 4_665 C(16) C(36) 3.41(3) no . 1_655 C(17) Cl(2) 3.56(3) no . 2_756 C(17) C(9) 3.52(3) no . . C(17) C(9) 3.52(3) no . 4_565 C(17) C(10) 3.30(3) no . . C(18) C(9) 3.355(16) no . 4_565 C(18) C(10) 3.410(19) no . . C(19) F(13) 3.341(14) no . 4_565 C(19) C(11) 3.403(18) no . . C(19) C(12) 3.226(17) no . 4_565 C(19) C(27) 3.53(2) no . . C(19) C(28) 3.466(17) no . . C(20) F(6) 3.374(15) no . 2_656 C(20) F(13) 3.172(13) no . 4_565 C(20) C(12) 3.340(16) no . 4_565 C(20) C(28) 3.541(17) no . . C(21) F(6) 3.384(16) no . 2_656 C(21) F(14) 3.195(14) no . 4_565 C(21) C(12) 3.579(14) no . 4_565 C(21) C(13) 3.360(16) no . 4_565 C(21) C(29) 3.565(16) no . . C(21) C(30) 3.588(16) no . . C(22) F(14) 3.314(13) no . 4_565 C(22) C(13) 3.195(14) no . 4_565 C(22) C(14) 3.344(17) no . . C(22) C(29) 3.305(17) no . . C(22) C(34) 3.562(18) no . . C(23) C(13) 3.351(17) no . . C(23) C(13) 3.351(17) no . 4_565 C(23) C(14) 3.22(2) no . . C(23) C(28) 3.59(2) no . . C(23) C(28) 3.59(2) no . 4_565 C(23) C(29) 3.555(18) no . . C(23) C(29) 3.555(18) no . 4_565 C(23) C(34) 3.52(2) no . . C(24) C(11) 3.24(2) no . . C(24) C(12) 3.361(18) no . . C(24) C(12) 3.361(18) no . 4_565 C(24) C(27) 3.27(3) no . . C(24) C(28) 3.504(19) no . . C(24) C(28) 3.504(19) no . 4_565 C(25) N(2) 3.597(16) no . 4_565 C(25) C(14) 3.587(16) no . . C(25) C(15) 3.328(18) no . . C(25) C(16) 3.229(16) no . 4_565 C(25) C(31) 3.590(17) no . . C(25) C(32) 3.514(16) no . . C(25) C(33) 3.552(19) no . . C(26) C(15) 3.17(2) no . . C(26) C(16) 3.34(2) no . . C(26) C(16) 3.34(2) no . 4_565 C(26) C(32) 3.56(2) no . . C(26) C(32) 3.56(2) no . 4_565 C(26) C(33) 3.32(3) no . . C(27) C(9) 3.29(2) no . 1_455 C(27) C(9) 3.29(2) no . 4_465 C(27) C(10) 3.19(3) no . 1_455 C(27) C(19) 3.53(2) no . . C(27) C(19) 3.53(2) no . 4_565 C(27) C(24) 3.27(3) no . . C(28) N(1) 3.445(16) no . 4_465 C(28) C(9) 3.176(17) no . 4_465 C(28) C(10) 3.355(18) no . 1_455 C(28) C(19) 3.466(17) no . . C(28) C(20) 3.541(17) no . . C(28) C(23) 3.59(2) no . . C(28) C(24) 3.504(19) no . . C(29) F(13) 3.347(13) no . 4_465 C(29) C(11) 3.359(17) no . 1_455 C(29) C(12) 3.223(15) no . 4_465 C(29) C(21) 3.565(16) no . . C(29) C(22) 3.305(17) no . . C(29) C(23) 3.555(18) no . . C(30) F(13) 3.185(15) no . 4_465 C(30) C(12) 3.353(16) no . 4_465 C(30) C(13) 3.597(15) no . 4_465 C(30) C(21) 3.588(16) no . . C(31) F(7) 3.592(17) no . 4_565 C(31) F(8) 3.362(17) no . 4_565 C(31) F(14) 3.188(13) no . 4_465 C(31) C(13) 3.360(16) no . 4_465 C(31) C(25) 3.590(17) no . . C(32) F(14) 3.369(14) no . 4_465 C(32) C(13) 3.256(17) no . 4_465 C(32) C(14) 3.389(17) no . 1_455 C(32) C(25) 3.514(16) no . . C(32) C(26) 3.56(2) no . . C(33) C(13) 3.359(18) no . 1_455 C(33) C(13) 3.359(18) no . 4_465 C(33) C(14) 3.22(2) no . 1_455 C(33) C(25) 3.552(19) no . . C(33) C(25) 3.552(19) no . 4_565 C(33) C(26) 3.32(3) no . . C(34) C(11) 3.22(3) no . 1_455 C(34) C(12) 3.379(18) no . 1_455 C(34) C(12) 3.379(18) no . 4_465 C(34) C(22) 3.562(18) no . . C(34) C(22) 3.562(18) no . 4_565 C(34) C(23) 3.52(2) no . . C(35) N(2) 3.598(15) no . 4_465 C(35) C(15) 3.374(19) no . 1_455 C(35) C(16) 3.247(17) no . 4_465 C(36) C(15) 3.28(3) no . 1_455 C(36) C(16) 3.41(3) no . 1_455 C(36) C(16) 3.41(3) no . 4_465 C(38) Cl(4) 3.54(4) no . . C(38) Cl(4) 3.54(4) no . 4_555 C(39) F(12) 3.39(3) no . . C(39) O(8) 3.40(3) no . . C(40) F(3) 3.45(5) no . 3_565 C(40) F(5) 3.27(4) no . 1_454 C(40) F(7) 3.37(6) no . 3_565 C(40) F(12) 3.36(4) no . 3_565 C(17) H(2) 1.9632 no . 4_565 C(18) H(2) 3.1597 no . 4_565 C(18) H(3) 2.7074 no . . C(19) H(1) 3.2642 no . . C(19) H(4) 3.2144 no . . C(20) H(2) 2.7157 no . . C(21) H(5) 2.7252 no . . C(22) H(3) 3.2834 no . . C(22) H(6) 3.2796 no . . C(23) H(4) 3.3102 no . . C(23) H(4) 3.3102 no . 4_565 C(23) H(5) 3.2968 no . . C(23) H(5) 3.2968 no . 4_565 C(24) H(2) 3.2964 no . . C(24) H(2) 3.2964 no . 4_565 C(24) H(3) 3.3033 no . . C(24) H(3) 3.3033 no . 4_565 C(25) H(4) 2.7308 no . . C(25) H(5) 3.2307 no . 4_565 C(26) H(5) 2.0139 no . 4_565 C(27) H(8) 2.0105 no . 4_565 C(28) H(8) 3.2302 no . 4_565 C(28) H(9) 2.6922 no . . C(29) H(7) 3.2898 no . . C(29) H(10) 3.2558 no . . C(30) H(8) 2.6844 no . . C(31) H(11) 2.7138 no . . C(32) H(9) 3.3019 no . . C(32) H(12) 3.2296 no . . C(33) H(10) 3.3166 no . . C(33) H(10) 3.3166 no . 4_565 C(33) H(11) 3.2798 no . . C(33) H(11) 3.2798 no . 4_565 C(34) H(8) 3.3041 no . . C(34) H(8) 3.3041 no . 4_565 C(34) H(9) 3.3227 no . . C(34) H(9) 3.3227 no . 4_565 C(35) H(10) 2.7293 no . . C(35) H(11) 3.1566 no . 4_565 C(36) H(11) 1.9662 no . 4_565 H(1) H(2) 2.2311 no . . H(1) H(2) 2.2311 no . 4_565 H(2) H(3) 2.5636 no . . H(3) H(4) 2.2325 no . . H(4) H(5) 2.5760 no . . H(5) H(6) 2.3074 no . . H(7) H(8) 2.2990 no . . H(7) H(8) 2.2990 no . 4_565 H(8) H(9) 2.5296 no . . H(9) H(10) 2.2735 no . . H(10) H(11) 2.5746 no . . H(11) H(12) 2.2438 no . . Cl(1) H(7) 3.0463 no . 2_646 Cl(2) H(1) 2.7541 no . 2_746 Cl(6) H(12) 3.1474 no . 2_645 Cl(7) H(5) 3.4677 no . 2_645 Cl(7) H(6) 2.8559 no . 2_645 Cl(7) H(11) 3.4765 no . 2_645 Cl(8) H(6) 3.1878 no . 2_645 Cl(9) H(12) 3.2077 no . . Cl(10) H(1) 3.3291 no . 2_746 Cl(12) H(7) 2.9652 no . 2_646 F(1) H(2) 2.9883 no . 2_646 F(2) H(3) 2.9394 no . 4_565 F(3) H(3) 3.3821 no . 4_565 F(4) H(9) 2.9763 no . 2_646 F(6) H(3) 2.9107 no . 2_646 F(6) H(4) 2.9116 no . 2_646 F(6) H(8) 3.4709 no . 2_646 F(6) H(9) 2.8213 no . 2_646 F(7) H(4) 3.1133 no . 4_565 F(7) H(5) 3.4777 no . 4_565 F(7) H(9) 3.4517 no . 4_565 F(7) H(10) 3.0462 no . 4_565 F(8) H(10) 2.6216 no . 4_565 F(8) H(11) 3.2974 no . 4_565 F(9) H(11) 3.3776 no . 2_545 F(10) H(9) 3.5589 no . 4_665 F(10) H(10) 2.8615 no . 4_665 F(11) H(10) 3.5324 no . 4_665 F(13) H(3) 3.2237 no . 4_565 F(13) H(9) 3.2187 no . 4_665 F(14) H(4) 3.2552 no . 4_565 F(14) H(10) 3.2447 no . 4_665 O(4) H(8) 2.9765 no . 2_646 O(4) H(9) 3.0774 no . 2_646 O(5) H(5) 2.9151 no . 4_565 O(6) H(11) 3.0993 no . 2_545 O(7) H(10) 3.5556 no . 4_665 N(1) H(2) 3.4894 no . 4_565 N(1) H(8) 3.1498 no . 4_665 N(2) H(5) 3.3079 no . 4_565 N(2) H(11) 3.2774 no . 4_665 C(4) H(9) 3.2897 no . 2_646 C(6) H(10) 3.4058 no . 4_565 C(9) H(2) 3.3695 no . 4_565 C(9) H(7) 3.3765 no . 1_655 C(9) H(8) 3.2064 no . 4_665 C(10) H(7) 3.4915 no . 1_655 C(15) H(6) 3.4831 no . . C(16) H(5) 3.2508 no . 4_565 C(16) H(6) 3.4133 no . . C(16) H(11) 3.2377 no . 4_665 C(16) H(12) 3.5629 no . 1_655 C(18) H(7) 3.5896 no . . C(19) H(7) 3.5253 no . . C(19) H(8) 3.3890 no . . C(20) H(8) 3.2823 no . . C(21) H(8) 3.5344 no . . C(21) H(9) 3.5713 no . . C(24) H(7) 3.4638 no . . C(30) H(4) 3.5385 no . . C(31) H(5) 3.3473 no . . C(32) H(5) 3.4531 no . . C(32) H(6) 3.5536 no . . C(33) H(6) 3.5141 no . . C(39) H(6) 3.5556 no . 2_645 H(1) Cl(2) 2.7541 no . 2_756 H(1) Cl(10) 3.3291 no . 2_756 H(2) F(1) 2.9883 no . 2_656 H(2) N(1) 3.4894 no . 4_565 H(2) C(9) 3.3695 no . 4_565 H(3) F(2) 2.9394 no . 4_565 H(3) F(3) 3.3821 no . 4_565 H(3) F(6) 2.9107 no . 2_656 H(3) F(13) 3.2237 no . 4_565 H(3) H(8) 3.5402 no . . H(4) F(6) 2.9116 no . 2_656 H(4) F(7) 3.1133 no . 4_565 H(4) F(14) 3.2552 no . 4_565 H(4) C(30) 3.5385 no . . H(4) H(9) 3.3840 no . . H(5) Cl(7) 3.4677 no . 2_655 H(5) F(7) 3.4777 no . 4_565 H(5) O(5) 2.9151 no . 4_565 H(5) N(2) 3.3079 no . 4_565 H(5) C(16) 3.2508 no . 4_565 H(5) C(31) 3.3473 no . . H(5) C(32) 3.4531 no . . H(5) H(10) 3.5999 no . . H(6) Cl(7) 2.8559 no . 2_655 H(6) Cl(7) 2.8559 no . 3_665 H(6) Cl(8) 3.1878 no . 2_655 H(6) Cl(8) 3.1878 no . 3_665 H(6) C(15) 3.4831 no . . H(6) C(16) 3.4133 no . . H(6) C(16) 3.4133 no . 4_565 H(6) C(32) 3.5536 no . . H(6) C(32) 3.5536 no . 4_565 H(6) C(33) 3.5141 no . . H(6) C(39) 3.5556 no . 2_655 H(6) C(39) 3.5556 no . 3_665 H(7) Cl(1) 3.0463 no . 2_656 H(7) Cl(12) 2.9652 no . 2_656 H(7) C(9) 3.3765 no . 1_455 H(7) C(9) 3.3765 no . 4_465 H(7) C(10) 3.4915 no . 1_455 H(7) C(18) 3.5896 no . . H(7) C(18) 3.5896 no . 4_565 H(7) C(19) 3.5253 no . . H(7) C(19) 3.5253 no . 4_565 H(7) C(24) 3.4638 no . . H(8) F(6) 3.4709 no . 2_656 H(8) O(4) 2.9765 no . 2_656 H(8) N(1) 3.1498 no . 4_465 H(8) C(9) 3.2064 no . 4_465 H(8) C(19) 3.3890 no . . H(8) C(20) 3.2823 no . . H(8) C(21) 3.5344 no . . H(8) H(3) 3.5402 no . . H(9) F(4) 2.9763 no . 2_656 H(9) F(6) 2.8213 no . 2_656 H(9) F(7) 3.4517 no . 4_565 H(9) F(10) 3.5589 no . 4_465 H(9) F(13) 3.2187 no . 4_465 H(9) O(4) 3.0774 no . 2_656 H(9) C(4) 3.2897 no . 2_656 H(9) C(21) 3.5713 no . . H(9) H(4) 3.3840 no . . H(10) F(7) 3.0462 no . 4_565 H(10) F(8) 2.6216 no . 4_565 H(10) F(10) 2.8615 no . 4_465 H(10) F(11) 3.5324 no . 4_465 H(10) F(14) 3.2447 no . 4_465 H(10) O(7) 3.5556 no . 4_465 H(10) C(6) 3.4058 no . 4_565 H(10) H(5) 3.5999 no . . H(11) Cl(7) 3.4765 no . 2_655 H(11) F(8) 3.2974 no . 4_565 H(11) F(9) 3.3776 no . 2_555 H(11) O(6) 3.0993 no . 2_555 H(11) N(2) 3.2774 no . 4_465 H(11) C(16) 3.2377 no . 4_465 H(12) Cl(6) 3.1474 no . 2_655 H(12) Cl(6) 3.1474 no . 3_665 H(12) Cl(9) 3.2077 no . . H(12) Cl(9) 3.2077 no . 4_565 H(12) C(16) 3.5629 no . 1_455 H(12) C(16) 3.5629 no . 4_465 #============================================================================== #============================================================================== # 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 #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 939183'