# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1846 data_Zn-complex #------------------------------------------------------------------------------ _audit_creation_date 'Tue Sep 7 13:03:47 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection ' Rigaku/AFC Diffractometer Control ' _computing_cell_refinement ' Rigaku/AFC Diffractometer Control ' _computing_data_reduction ' teXsan ' _computing_structure_solution 'DIRDIF92 (PATTY) ' _computing_structure_refinement ' teXsan ' _computing_publication_material ' teXsan ' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ; Complex of Bis(hexafluoroacetylacetonato)zinc(II) with 4-(N-tert-Butyl-N-oxylamino)-2,2-bipyridine. ; _chemical_formula_weight 721.78 _chemical_formula_analytical ? _chemical_formula_sum 'C24 H18 F12 N3 O5 Zn ' _chemical_formula_moiety 'C24 H18 F12 N3 O5 Zn ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 8.415(2) _cell_length_b 17.478(3) _cell_length_c 20.165(3) _cell_angle_alpha 90 _cell_angle_beta 99.19(2) _cell_angle_gamma 90 _cell_volume 2927(1) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.500 _exptl_crystal_density_diffrn 1.637 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1444.00 _exptl_absorpt_coefficient_mu 0.955 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.889 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 14.37 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 2 3 -1 1 4 -1 -1 4 _diffrn_reflns_number 7792 _reflns_number_total 6941 _reflns_number_gt 4527 _reflns_threshold_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.044 _diffrn_reflns_av_sigmaI/netI 0.036 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.02491 _diffrn_orient_matrix_UB_12 -0.00099 _diffrn_orient_matrix_UB_13 0.05017 _diffrn_orient_matrix_UB_21 0.01689 _diffrn_orient_matrix_UB_22 0.05665 _diffrn_orient_matrix_UB_23 0.00051 _diffrn_orient_matrix_UB_31 -0.11656 _diffrn_orient_matrix_UB_32 0.00799 _diffrn_orient_matrix_UB_33 0.00251 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_source 'C' 'C' 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Zn' 'Zn' 1.430 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _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_refinement_flags Zn(1) 0.86888(7) 0.03723(3) 0.67486(3) 0.0553(2) Uani 1.00 . F(1) 1.1396(8) -0.0014(6) 0.8918(3) 0.200(3) Uani 1.00 . F(2) 0.9521(9) -0.0277(10) 0.9308(3) 0.303(6) Uani 1.00 . F(3) 1.065(2) -0.1031(6) 0.8841(6) 0.371(7) Uani 1.00 . F(4) 0.4033(7) 0.0083(5) 0.8069(3) 0.183(3) Uani 1.00 . F(5) 0.4284(6) -0.1033(3) 0.7864(4) 0.180(3) Uani 1.00 . F(6) 0.3504(5) -0.0298(4) 0.7092(3) 0.156(2) Uani 1.00 . F(7) 0.746(1) 0.2087(4) 0.8281(4) 0.212(4) Uani 1.00 . F(8) 0.7057(8) 0.2839(4) 0.7517(4) 0.194(3) Uani 1.00 . F(9) 0.9145(6) 0.2939(3) 0.8186(3) 0.158(2) Uani 1.00 . F(10) 1.4005(6) 0.1697(5) 0.7402(3) 0.196(3) Uani 1.00 . F(11) 1.3156(7) 0.2544(3) 0.6823(5) 0.189(3) Uani 1.00 . F(12) 1.3604(6) 0.1497(4) 0.6415(3) 0.175(3) Uani 1.00 . O(1) 1.0229(9) -0.2259(3) 0.4395(3) 0.134(2) Uani 1.00 . O(2) 0.9748(4) -0.0052(2) 0.7674(2) 0.071(1) Uani 1.00 . O(3) 0.6496(4) -0.0096(2) 0.6978(2) 0.063(1) Uani 1.00 . O(4) 0.8019(4) 0.1373(2) 0.7174(2) 0.072(1) Uani 1.00 . O(5) 1.0841(4) 0.0968(2) 0.6634(2) 0.0586(9) Uani 1.00 . N(1) 1.0341(7) -0.2414(3) 0.5023(3) 0.085(2) Uani 1.00 . N(2) 0.9336(5) -0.0590(2) 0.6224(2) 0.053(1) Uani 1.00 . N(3) 0.7511(5) 0.0581(2) 0.5756(2) 0.058(1) Uani 1.00 . C(1) 0.8786(6) -0.0605(3) 0.5559(2) 0.054(1) Uani 1.00 . C(2) 0.9135(6) -0.1198(3) 0.5161(2) 0.061(1) Uani 1.00 . C(3) 0.9998(7) -0.1817(3) 0.5443(3) 0.064(2) Uani 1.00 . C(4) 1.0535(8) -0.1811(3) 0.6133(3) 0.074(2) Uani 1.00 . C(5) 1.0179(7) -0.1186(3) 0.6493(3) 0.065(2) Uani 1.00 . C(6) 1.080(1) -0.3224(4) 0.5205(4) 0.112(3) Uani 1.00 . C(7) 1.072(2) -0.3675(5) 0.4578(6) 0.176(5) Uani 1.00 . C(8) 0.986(2) -0.3537(5) 0.5689(7) 0.187(6) Uani 1.00 . C(9) 1.267(2) -0.3148(8) 0.5557(8) 0.198(6) Uani 1.00 . C(10) 0.7753(6) 0.0055(3) 0.5295(2) 0.053(1) Uani 1.00 . C(11) 0.7024(7) 0.0129(3) 0.4630(3) 0.065(2) Uani 1.00 . C(12) 0.6013(7) 0.0736(4) 0.4453(3) 0.073(2) Uani 1.00 . C(13) 0.5786(7) 0.1266(4) 0.4929(3) 0.077(2) Uani 1.00 . C(14) 0.6551(6) 0.1178(3) 0.5569(3) 0.066(2) Uani 1.00 . C(15) 1.010(1) -0.0352(7) 0.8810(4) 0.114(3) Uani 1.00 . C(16) 0.9020(7) -0.0205(4) 0.8146(3) 0.071(2) Uani 1.00 . C(17) 0.7372(8) -0.0259(4) 0.8147(3) 0.078(2) Uani 1.00 . C(18) 0.6257(6) -0.0216(3) 0.7562(3) 0.061(1) Uani 1.00 . C(19) 0.4516(8) -0.0361(4) 0.7637(3) 0.081(2) Uani 1.00 . C(20) 0.8205(9) 0.2435(5) 0.7867(5) 0.099(3) Uani 1.00 . C(21) 0.8947(6) 0.1884(3) 0.7426(3) 0.064(2) Uani 1.00 . C(22) 1.1322(6) 0.1564(3) 0.6941(3) 0.058(1) Uani 1.00 . C(23) 1.2998(7) 0.1826(4) 0.6856(3) 0.077(2) Uani 1.00 . C(24) 1.0509(7) 0.2019(3) 0.7343(3) 0.070(2) Uani 1.00 . H(1) 0.8796 -0.1168 0.4694 0.0742 Uiso 1.00 . H(2) 1.1132 -0.2230 0.6352 0.0905 Uiso 1.00 . H(3) 1.0567 -0.1181 0.6963 0.0790 Uiso 1.00 . H(4) 1.1452 -0.3457 0.4306 0.2415 Uiso 1.00 . H(5) 0.9664 -0.3652 0.4332 0.2415 Uiso 1.00 . H(6) 1.1018 -0.4187 0.4677 0.2415 Uiso 1.00 . H(7) 0.8801 -0.3596 0.5494 0.2160 Uiso 1.00 . H(8) 1.0296 -0.4083 0.5780 0.2160 Uiso 1.00 . H(9) 1.0037 -0.3289 0.6088 0.2160 Uiso 1.00 . H(10) 1.2814 -0.2904 0.5928 0.2177 Uiso 1.00 . H(11) 1.3252 -0.2942 0.5210 0.2177 Uiso 1.00 . H(12) 1.3076 -0.3691 0.5605 0.2177 Uiso 1.00 . H(13) 0.7218 -0.0246 0.4297 0.0804 Uiso 1.00 . H(14) 0.5457 0.0786 0.3999 0.0893 Uiso 1.00 . H(15) 0.5120 0.1709 0.4815 0.0955 Uiso 1.00 . H(16) 0.6399 0.1554 0.5894 0.0775 Uiso 1.00 . H(17) 0.6991 -0.0316 0.8563 0.0965 Uiso 1.00 . H(18) 1.1061 0.2453 0.7568 0.0841 Uiso 1.00 . #------------------------------------------------------------------------------ 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 Zn(1) 0.0599(4) 0.0584(3) 0.0502(3) -0.0095(3) 0.0165(2) -0.0062(3) F(1) 0.145(5) 0.324(10) 0.109(4) -0.100(6) -0.047(4) 0.045(5) F(2) 0.137(6) 0.72(3) 0.052(3) 0.009(9) 0.008(3) 0.019(7) F(3) 0.56(2) 0.191(8) 0.26(1) 0.07(1) -0.26(2) 0.012(8) F(4) 0.111(4) 0.251(8) 0.206(7) -0.037(4) 0.090(4) -0.107(6) F(5) 0.101(3) 0.127(4) 0.323(9) -0.024(3) 0.065(5) 0.079(5) F(6) 0.065(2) 0.301(8) 0.102(3) -0.032(3) 0.014(2) 0.029(4) F(7) 0.315(9) 0.150(5) 0.229(7) -0.061(6) 0.224(8) -0.079(5) F(8) 0.139(5) 0.172(6) 0.269(9) 0.057(5) 0.030(5) -0.095(6) F(9) 0.126(4) 0.157(4) 0.205(6) -0.041(3) 0.072(4) -0.121(4) F(10) 0.070(3) 0.34(1) 0.171(6) -0.048(4) -0.011(3) 0.014(6) F(11) 0.126(4) 0.093(3) 0.38(1) -0.035(3) 0.125(5) -0.001(5) F(12) 0.101(3) 0.233(7) 0.217(6) -0.084(4) 0.107(4) -0.122(5) O(1) 0.232(7) 0.108(4) 0.067(3) 0.059(4) 0.036(4) -0.002(3) O(2) 0.063(2) 0.098(3) 0.055(2) -0.014(2) 0.018(2) -0.002(2) O(3) 0.061(2) 0.075(2) 0.054(2) -0.014(2) 0.016(2) 0.000(2) O(4) 0.061(2) 0.073(2) 0.086(3) -0.011(2) 0.029(2) -0.020(2) O(5) 0.057(2) 0.061(2) 0.060(2) -0.005(2) 0.017(2) -0.007(2) N(1) 0.124(4) 0.069(3) 0.067(3) 0.016(3) 0.029(3) -0.005(2) N(2) 0.058(2) 0.056(2) 0.047(2) -0.005(2) 0.012(2) -0.002(2) N(3) 0.057(2) 0.060(2) 0.059(2) -0.006(2) 0.016(2) 0.000(2) C(1) 0.058(3) 0.056(3) 0.051(2) -0.009(2) 0.015(2) 0.000(2) C(2) 0.070(3) 0.064(3) 0.049(3) -0.003(2) 0.014(2) -0.005(2) C(3) 0.081(3) 0.060(3) 0.055(3) -0.001(3) 0.020(2) -0.004(2) C(4) 0.098(4) 0.060(3) 0.064(3) 0.010(3) 0.013(3) 0.003(3) C(5) 0.078(3) 0.068(3) 0.050(3) 0.000(3) 0.010(2) 0.001(2) C(6) 0.192(9) 0.058(4) 0.094(5) 0.026(5) 0.046(6) -0.003(3) C(7) 0.33(2) 0.086(6) 0.134(9) 0.034(8) 0.11(1) -0.021(6) C(8) 0.31(2) 0.089(6) 0.19(1) -0.029(8) 0.15(1) 0.000(7) C(9) 0.17(1) 0.16(1) 0.25(2) 0.055(9) -0.02(1) 0.02(1) C(10) 0.053(2) 0.056(3) 0.052(2) -0.008(2) 0.014(2) 0.000(2) C(11) 0.072(3) 0.072(3) 0.052(3) -0.010(3) 0.012(2) 0.000(2) C(12) 0.067(3) 0.082(4) 0.068(3) -0.001(3) 0.007(3) 0.015(3) C(13) 0.073(4) 0.080(4) 0.078(4) 0.004(3) 0.011(3) 0.012(3) C(14) 0.063(3) 0.064(3) 0.074(3) 0.001(2) 0.021(3) 0.001(3) C(15) 0.111(6) 0.169(9) 0.060(4) -0.031(6) 0.005(4) 0.026(5) C(16) 0.071(3) 0.089(4) 0.054(3) -0.019(3) 0.013(2) -0.004(3) C(17) 0.078(4) 0.109(5) 0.052(3) -0.022(3) 0.021(3) 0.003(3) C(18) 0.065(3) 0.062(3) 0.059(3) -0.013(2) 0.018(2) -0.002(2) C(19) 0.076(4) 0.098(5) 0.075(4) -0.015(3) 0.030(3) 0.000(3) C(20) 0.084(4) 0.091(5) 0.129(6) -0.009(4) 0.040(4) -0.043(5) C(21) 0.063(3) 0.063(3) 0.068(3) -0.005(2) 0.019(2) -0.011(2) C(22) 0.054(3) 0.059(3) 0.061(3) -0.005(2) 0.012(2) -0.001(2) C(23) 0.055(3) 0.085(4) 0.094(4) -0.017(3) 0.017(3) -0.015(3) C(24) 0.068(3) 0.070(3) 0.073(4) -0.010(3) 0.018(3) -0.023(3) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type diagonal _refine_ls_weighting_scheme unit _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4527 _refine_ls_number_parameters 406 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0666 _refine_ls_R_factor_gt 0.0666 _refine_ls_wR_factor_all 0.1039 _refine_ls_wR_factor_ref 0.0980 _refine_ls_wR_factor_gt 0.0991 _refine_ls_goodness_of_fit_all 2.377 _refine_ls_goodness_of_fit_ref 2.783 _refine_ls_shift/su_max 0.1060 _refine_ls_shift/su_mean 0.0100 _refine_diff_density_min -0.57 _refine_diff_density_max 0.53 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn(1) O(2) 2.133(3) 1_555 1_555 yes Zn(1) O(3) 2.065(4) 1_555 1_555 yes Zn(1) O(4) 2.073(4) 1_555 1_555 yes Zn(1) O(5) 2.136(3) 1_555 1_555 yes Zn(1) N(5) 2.105(4) 1_555 1_555 yes Zn(1) N(6) 2.120(4) 1_555 1_555 yes F(1) C(30) 1.235(7) 1_555 1_555 yes F(2) C(30) 1.296(8) 1_555 1_555 yes F(3) C(30) 1.266(8) 1_555 1_555 yes F(4) C(19) 1.286(8) 1_555 1_555 yes F(5) C(19) 1.279(9) 1_555 1_555 yes F(6) C(19) 1.31(1) 1_555 1_555 yes F(7) C(31) 1.19(1) 1_555 1_555 yes F(8) C(31) 1.226(10) 1_555 1_555 yes F(9) C(31) 1.26(1) 1_555 1_555 yes F(10) C(21) 1.280(8) 1_555 1_555 yes F(11) C(21) 1.285(8) 1_555 1_555 yes F(12) C(21) 1.281(8) 1_555 1_555 yes O(2) C(16) 1.245(6) 1_555 1_555 yes O(3) C(15) 1.242(6) 1_555 1_555 yes O(4) C(23) 1.241(6) 1_555 1_555 yes O(5) C(8) 1.243(6) 1_555 1_555 yes O(6) N(4) 1.283(7) 1_555 1_555 yes N(4) C(25) 1.401(7) 1_555 1_555 yes N(4) C(36) 1.497(8) 1_555 1_555 yes N(5) C(6) 1.347(6) 1_555 1_555 yes N(5) C(11) 1.327(7) 1_555 1_555 yes N(6) C(3) 1.346(6) 1_555 1_555 yes N(6) C(18) 1.335(7) 1_555 1_555 yes C(3) C(6) 1.492(7) 1_555 1_555 yes C(3) C(13) 1.387(7) 1_555 1_555 yes C(6) C(12) 1.374(7) 1_555 1_555 yes C(8) C(21) 1.520(8) 1_555 1_555 yes C(8) C(22) 1.388(8) 1_555 1_555 yes C(9) C(15) 1.370(7) 1_555 1_555 yes C(9) C(16) 1.390(7) 1_555 1_555 yes C(9) H(1) 0.964 1_555 1_555 no C(11) C(14) 1.373(8) 1_555 1_555 yes C(11) H(2) 0.952 1_555 1_555 no C(12) C(25) 1.374(7) 1_555 1_555 yes C(12) H(3) 0.941 1_555 1_555 no C(13) C(29) 1.372(8) 1_555 1_555 yes C(13) H(4) 0.970 1_555 1_555 no C(14) C(25) 1.392(8) 1_555 1_555 yes C(14) H(5) 0.954 1_555 1_555 no C(15) C(19) 1.510(8) 1_555 1_555 yes C(16) C(30) 1.520(7) 1_555 1_555 yes C(18) C(35) 1.356(8) 1_555 1_555 yes C(18) H(6) 0.953 1_555 1_555 no C(22) C(23) 1.390(9) 1_555 1_555 yes C(22) H(7) 0.949 1_555 1_555 no C(23) C(31) 1.514(10) 1_555 1_555 yes C(29) C(35) 1.368(9) 1_555 1_555 yes C(29) H(8) 0.965 1_555 1_555 no C(35) H(9) 0.960 1_555 1_555 no C(36) C(38) 1.46(1) 1_555 1_555 yes C(36) C(39) 1.48(1) 1_555 1_555 yes C(36) C(40) 1.60(2) 1_555 1_555 yes C(38) H(10) 0.910 1_555 1_555 no C(38) H(11) 0.915 1_555 1_555 no C(38) H(12) 1.028 1_555 1_555 no C(39) H(13) 0.946 1_555 1_555 no C(39) H(14) 0.965 1_555 1_555 no C(39) H(15) 0.942 1_555 1_555 no C(40) H(16) 0.991 1_555 1_555 no C(40) H(17) 0.954 1_555 1_555 no C(40) H(18) 0.915 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(2) Zn(1) O(3) 85.7(1) 1_555 1_555 1_555 yes O(2) Zn(1) O(4) 91.3(1) 1_555 1_555 1_555 yes O(2) Zn(1) O(5) 171.2(1) 1_555 1_555 1_555 yes O(2) Zn(1) N(5) 92.5(1) 1_555 1_555 1_555 yes O(2) Zn(1) N(6) 95.2(1) 1_555 1_555 1_555 yes O(3) Zn(1) O(4) 92.1(2) 1_555 1_555 1_555 yes O(3) Zn(1) O(5) 86.1(1) 1_555 1_555 1_555 yes O(3) Zn(1) N(5) 174.3(2) 1_555 1_555 1_555 yes O(3) Zn(1) N(6) 97.4(2) 1_555 1_555 1_555 yes O(4) Zn(1) O(5) 86.0(1) 1_555 1_555 1_555 yes O(4) Zn(1) N(5) 93.3(2) 1_555 1_555 1_555 yes O(4) Zn(1) N(6) 169.0(2) 1_555 1_555 1_555 yes O(5) Zn(1) N(5) 96.0(1) 1_555 1_555 1_555 yes O(5) Zn(1) N(6) 88.9(1) 1_555 1_555 1_555 yes N(5) Zn(1) N(6) 77.5(2) 1_555 1_555 1_555 yes Zn(1) O(2) C(16) 124.6(3) 1_555 1_555 1_555 yes Zn(1) O(3) C(15) 125.7(3) 1_555 1_555 1_555 yes Zn(1) O(4) C(23) 125.0(4) 1_555 1_555 1_555 yes Zn(1) O(5) C(8) 123.0(3) 1_555 1_555 1_555 yes O(6) N(4) C(25) 116.8(5) 1_555 1_555 1_555 yes O(6) N(4) C(36) 114.6(5) 1_555 1_555 1_555 yes C(25) N(4) C(36) 128.6(5) 1_555 1_555 1_555 yes Zn(1) N(5) C(6) 116.1(3) 1_555 1_555 1_555 yes Zn(1) N(5) C(11) 125.9(3) 1_555 1_555 1_555 yes C(6) N(5) C(11) 117.9(4) 1_555 1_555 1_555 yes Zn(1) N(6) C(3) 115.8(3) 1_555 1_555 1_555 yes Zn(1) N(6) C(18) 124.9(4) 1_555 1_555 1_555 yes C(3) N(6) C(18) 119.3(5) 1_555 1_555 1_555 yes N(6) C(3) C(6) 115.2(4) 1_555 1_555 1_555 yes N(6) C(3) C(13) 120.8(5) 1_555 1_555 1_555 yes C(6) C(3) C(13) 124.0(5) 1_555 1_555 1_555 yes N(5) C(6) C(3) 115.5(4) 1_555 1_555 1_555 yes N(5) C(6) C(12) 121.7(5) 1_555 1_555 1_555 yes C(3) C(6) C(12) 122.9(4) 1_555 1_555 1_555 yes O(5) C(8) C(21) 115.2(5) 1_555 1_555 1_555 yes O(5) C(8) C(22) 128.7(5) 1_555 1_555 1_555 yes C(21) C(8) C(22) 116.0(5) 1_555 1_555 1_555 yes C(15) C(9) C(16) 122.9(5) 1_555 1_555 1_555 yes C(15) C(9) H(1) 118.5(5) 1_555 1_555 1_555 no C(16) C(9) H(1) 118.6(5) 1_555 1_555 1_555 no N(5) C(11) C(14) 123.9(5) 1_555 1_555 1_555 yes N(5) C(11) H(2) 118.4(5) 1_555 1_555 1_555 no C(14) C(11) H(2) 117.7(6) 1_555 1_555 1_555 no C(6) C(12) C(25) 120.1(5) 1_555 1_555 1_555 yes C(6) C(12) H(3) 118.9(5) 1_555 1_555 1_555 no C(25) C(12) H(3) 121.1(5) 1_555 1_555 1_555 no C(3) C(13) C(29) 118.8(5) 1_555 1_555 1_555 yes C(3) C(13) H(4) 120.6(6) 1_555 1_555 1_555 no C(29) C(13) H(4) 120.6(5) 1_555 1_555 1_555 no C(11) C(14) C(25) 118.0(5) 1_555 1_555 1_555 yes C(11) C(14) H(5) 120.6(6) 1_555 1_555 1_555 no C(25) C(14) H(5) 121.4(6) 1_555 1_555 1_555 no O(3) C(15) C(9) 128.8(5) 1_555 1_555 1_555 yes O(3) C(15) C(19) 114.0(5) 1_555 1_555 1_555 yes C(9) C(15) C(19) 117.2(5) 1_555 1_555 1_555 yes O(2) C(16) C(9) 128.1(5) 1_555 1_555 1_555 yes O(2) C(16) C(30) 115.4(4) 1_555 1_555 1_555 yes C(9) C(16) C(30) 116.5(5) 1_555 1_555 1_555 yes N(6) C(18) C(35) 122.2(5) 1_555 1_555 1_555 yes N(6) C(18) H(6) 119.1(6) 1_555 1_555 1_555 no C(35) C(18) H(6) 118.8(6) 1_555 1_555 1_555 no F(4) C(19) F(5) 109.1(8) 1_555 1_555 1_555 yes F(4) C(19) F(6) 104.1(7) 1_555 1_555 1_555 yes F(4) C(19) C(15) 116.9(6) 1_555 1_555 1_555 yes F(5) C(19) F(6) 101.9(8) 1_555 1_555 1_555 yes F(5) C(19) C(15) 112.0(7) 1_555 1_555 1_555 yes F(6) C(19) C(15) 111.5(7) 1_555 1_555 1_555 yes F(10) C(21) F(11) 103.1(7) 1_555 1_555 1_555 yes F(10) C(21) F(12) 107.0(7) 1_555 1_555 1_555 yes F(10) C(21) C(8) 112.5(6) 1_555 1_555 1_555 yes F(11) C(21) F(12) 105.4(7) 1_555 1_555 1_555 yes F(11) C(21) C(8) 113.1(6) 1_555 1_555 1_555 yes F(12) C(21) C(8) 114.8(5) 1_555 1_555 1_555 yes C(8) C(22) C(23) 122.3(5) 1_555 1_555 1_555 yes C(8) C(22) H(7) 118.6(6) 1_555 1_555 1_555 no C(23) C(22) H(7) 119.1(6) 1_555 1_555 1_555 no O(4) C(23) C(22) 129.1(6) 1_555 1_555 1_555 yes O(4) C(23) C(31) 114.4(6) 1_555 1_555 1_555 yes C(22) C(23) C(31) 116.5(6) 1_555 1_555 1_555 yes N(4) C(25) C(12) 118.7(5) 1_555 1_555 1_555 yes N(4) C(25) C(14) 123.0(5) 1_555 1_555 1_555 yes C(12) C(25) C(14) 118.3(5) 1_555 1_555 1_555 yes C(13) C(29) C(35) 119.6(5) 1_555 1_555 1_555 yes C(13) C(29) H(8) 120.1(6) 1_555 1_555 1_555 no C(35) C(29) H(8) 120.3(6) 1_555 1_555 1_555 no F(1) C(30) F(2) 104.1(7) 1_555 1_555 1_555 yes F(1) C(30) F(3) 111.3(7) 1_555 1_555 1_555 yes F(1) C(30) C(16) 116.1(5) 1_555 1_555 1_555 yes F(2) C(30) F(3) 98.9(7) 1_555 1_555 1_555 yes F(2) C(30) C(16) 110.2(6) 1_555 1_555 1_555 yes F(3) C(30) C(16) 114.3(6) 1_555 1_555 1_555 yes F(7) C(31) F(8) 105.1(10) 1_555 1_555 1_555 yes F(7) C(31) F(9) 104(1) 1_555 1_555 1_555 yes F(7) C(31) C(23) 116.9(9) 1_555 1_555 1_555 yes F(8) C(31) F(9) 98(1) 1_555 1_555 1_555 yes F(8) C(31) C(23) 117.7(7) 1_555 1_555 1_555 yes F(9) C(31) C(23) 111.7(9) 1_555 1_555 1_555 yes C(18) C(35) C(29) 119.3(6) 1_555 1_555 1_555 yes C(18) C(35) H(9) 119.4(6) 1_555 1_555 1_555 no C(29) C(35) H(9) 121.2(6) 1_555 1_555 1_555 no N(4) C(36) C(38) 112.1(8) 1_555 1_555 1_555 yes N(4) C(36) C(39) 108.7(7) 1_555 1_555 1_555 yes N(4) C(36) C(40) 103.3(8) 1_555 1_555 1_555 yes C(38) C(36) C(39) 114.6(9) 1_555 1_555 1_555 yes C(38) C(36) C(40) 110(1) 1_555 1_555 1_555 yes C(39) C(36) C(40) 106(1) 1_555 1_555 1_555 yes C(36) C(38) H(10) 112(1) 1_555 1_555 1_555 no C(36) C(38) H(11) 110(1) 1_555 1_555 1_555 no C(36) C(38) H(12) 104.6(10) 1_555 1_555 1_555 no H(10) C(38) H(11) 116(1) 1_555 1_555 1_555 no H(10) C(38) H(12) 106(1) 1_555 1_555 1_555 no H(11) C(38) H(12) 105(1) 1_555 1_555 1_555 no C(36) C(39) H(13) 109.3(10) 1_555 1_555 1_555 no C(36) C(39) H(14) 109(1) 1_555 1_555 1_555 no C(36) C(39) H(15) 110(1) 1_555 1_555 1_555 no H(13) C(39) H(14) 108(1) 1_555 1_555 1_555 no H(13) C(39) H(15) 110(1) 1_555 1_555 1_555 no H(14) C(39) H(15) 108(1) 1_555 1_555 1_555 no C(36) C(40) H(16) 107(1) 1_555 1_555 1_555 no C(36) C(40) H(17) 109(1) 1_555 1_555 1_555 no C(36) C(40) H(18) 112(1) 1_555 1_555 1_555 no H(16) C(40) H(17) 105(1) 1_555 1_555 1_555 no H(16) C(40) H(18) 108(1) 1_555 1_555 1_555 no H(17) C(40) H(18) 112(1) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn(1) O(2) C(16) C(9) -9.1(8) 1_555 1_555 1_555 1_555 yes Zn(1) O(2) C(16) C(30) 171.6(4) 1_555 1_555 1_555 1_555 yes Zn(1) O(3) C(15) C(9) 18.1(9) 1_555 1_555 1_555 1_555 yes Zn(1) O(3) C(15) C(19) -163.7(5) 1_555 1_555 1_555 1_555 yes Zn(1) O(4) C(23) C(22) 12.0(10) 1_555 1_555 1_555 1_555 yes Zn(1) O(4) C(23) C(31) -168.3(6) 1_555 1_555 1_555 1_555 yes Zn(1) O(5) C(8) C(21) 165.5(4) 1_555 1_555 1_555 1_555 yes Zn(1) O(5) C(8) C(22) -16.9(8) 1_555 1_555 1_555 1_555 yes Zn(1) N(5) C(6) C(3) -1.7(5) 1_555 1_555 1_555 1_555 yes Zn(1) N(5) C(6) C(12) 179.6(4) 1_555 1_555 1_555 1_555 yes Zn(1) N(5) C(11) C(14) 178.1(4) 1_555 1_555 1_555 1_555 yes Zn(1) N(6) C(3) C(6) 1.3(5) 1_555 1_555 1_555 1_555 yes Zn(1) N(6) C(3) C(13) 179.1(4) 1_555 1_555 1_555 1_555 yes Zn(1) N(6) C(18) C(35) -177.7(4) 1_555 1_555 1_555 1_555 yes F(1) C(30) C(16) O(2) 10.9(9) 1_555 1_555 1_555 1_555 yes F(1) C(30) C(16) C(9) -168.5(7) 1_555 1_555 1_555 1_555 yes F(2) C(30) C(16) O(2) -107.1(7) 1_555 1_555 1_555 1_555 yes F(2) C(30) C(16) C(9) 73.6(8) 1_555 1_555 1_555 1_555 yes F(3) C(30) C(16) O(2) 142.6(7) 1_555 1_555 1_555 1_555 yes F(3) C(30) C(16) C(9) -36.8(9) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(15) O(3) 174.3(8) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(15) C(9) -7(1) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(15) O(3) 47(1) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(15) C(9) -134.1(8) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(15) O(3) -66.1(9) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(15) C(9) 112.4(8) 1_555 1_555 1_555 1_555 yes F(7) C(31) C(23) O(4) 157(1) 1_555 1_555 1_555 1_555 yes F(7) C(31) C(23) C(22) -22(1) 1_555 1_555 1_555 1_555 yes F(8) C(31) C(23) O(4) 30(1) 1_555 1_555 1_555 1_555 yes F(8) C(31) C(23) C(22) -149(1) 1_555 1_555 1_555 1_555 yes F(9) C(31) C(23) O(4) -81(1) 1_555 1_555 1_555 1_555 yes F(9) C(31) C(23) C(22) 98(1) 1_555 1_555 1_555 1_555 yes F(10) C(21) C(8) O(5) -126.5(7) 1_555 1_555 1_555 1_555 yes F(10) C(21) C(8) C(22) 55.6(9) 1_555 1_555 1_555 1_555 yes F(11) C(21) C(8) O(5) 117.2(7) 1_555 1_555 1_555 1_555 yes F(11) C(21) C(8) C(22) -60.7(8) 1_555 1_555 1_555 1_555 yes F(12) C(21) C(8) O(5) -3.8(9) 1_555 1_555 1_555 1_555 yes F(12) C(21) C(8) C(22) 178.3(6) 1_555 1_555 1_555 1_555 yes O(2) Zn(1) O(3) C(15) -21.6(5) 1_555 1_555 1_555 1_555 yes O(2) Zn(1) O(4) C(23) 149.7(5) 1_555 1_555 1_555 1_555 yes O(2) Zn(1) O(5) C(8) -47(1) 1_555 1_555 1_555 1_555 yes O(2) Zn(1) N(5) C(6) -92.9(3) 1_555 1_555 1_555 1_555 yes O(2) Zn(1) N(5) C(11) 89.7(4) 1_555 1_555 1_555 1_555 yes O(2) Zn(1) N(6) C(3) 89.7(3) 1_555 1_555 1_555 1_555 yes O(2) Zn(1) N(6) C(18) -91.6(4) 1_555 1_555 1_555 1_555 yes O(2) C(16) C(9) C(15) -4.1(10) 1_555 1_555 1_555 1_555 yes O(3) Zn(1) O(2) C(16) 17.5(4) 1_555 1_555 1_555 1_555 yes O(3) Zn(1) O(4) C(23) 64.1(5) 1_555 1_555 1_555 1_555 yes O(3) Zn(1) O(5) C(8) -68.3(4) 1_555 1_555 1_555 1_555 yes O(3) Zn(1) N(5) C(6) -22(1) 1_555 1_555 1_555 1_555 yes O(3) Zn(1) N(5) C(11) 160(1) 1_555 1_555 1_555 1_555 yes O(3) Zn(1) N(6) C(3) 176.0(3) 1_555 1_555 1_555 1_555 yes O(3) Zn(1) N(6) C(18) -5.3(4) 1_555 1_555 1_555 1_555 yes O(3) C(15) C(9) C(16) 0(1) 1_555 1_555 1_555 1_555 yes O(4) Zn(1) O(2) C(16) -74.5(4) 1_555 1_555 1_555 1_555 yes O(4) Zn(1) O(3) C(15) 69.5(5) 1_555 1_555 1_555 1_555 yes O(4) Zn(1) O(5) C(8) 24.1(4) 1_555 1_555 1_555 1_555 yes O(4) Zn(1) N(5) C(6) 175.7(3) 1_555 1_555 1_555 1_555 yes O(4) Zn(1) N(5) C(11) -1.8(4) 1_555 1_555 1_555 1_555 yes O(4) Zn(1) N(6) C(3) -35.6(9) 1_555 1_555 1_555 1_555 yes O(4) Zn(1) N(6) C(18) 143.1(7) 1_555 1_555 1_555 1_555 yes O(4) C(23) C(22) C(8) 6(1) 1_555 1_555 1_555 1_555 yes O(5) Zn(1) O(2) C(16) -2(1) 1_555 1_555 1_555 1_555 yes O(5) Zn(1) O(3) C(15) 155.3(5) 1_555 1_555 1_555 1_555 yes O(5) Zn(1) O(4) C(23) -21.9(5) 1_555 1_555 1_555 1_555 yes O(5) Zn(1) N(5) C(6) 89.4(3) 1_555 1_555 1_555 1_555 yes O(5) Zn(1) N(5) C(11) -88.1(4) 1_555 1_555 1_555 1_555 yes O(5) Zn(1) N(6) C(3) -98.0(3) 1_555 1_555 1_555 1_555 yes O(5) Zn(1) N(6) C(18) 80.6(4) 1_555 1_555 1_555 1_555 yes O(5) C(8) C(22) C(23) -3(1) 1_555 1_555 1_555 1_555 yes O(6) N(4) C(25) C(12) 18.9(9) 1_555 1_555 1_555 1_555 yes O(6) N(4) C(25) C(14) -159.1(7) 1_555 1_555 1_555 1_555 yes O(6) N(4) C(36) C(38) -137.5(10) 1_555 1_555 1_555 1_555 yes O(6) N(4) C(36) C(39) -9(1) 1_555 1_555 1_555 1_555 yes O(6) N(4) C(36) C(40) 103.3(9) 1_555 1_555 1_555 1_555 yes N(4) C(25) C(12) C(6) -179.7(5) 1_555 1_555 1_555 1_555 yes N(4) C(25) C(14) C(11) 177.6(6) 1_555 1_555 1_555 1_555 yes N(5) Zn(1) O(2) C(16) -167.9(4) 1_555 1_555 1_555 1_555 yes N(5) Zn(1) O(3) C(15) -92(1) 1_555 1_555 1_555 1_555 yes N(5) Zn(1) O(4) C(23) -117.7(5) 1_555 1_555 1_555 1_555 yes N(5) Zn(1) O(5) C(8) 117.0(4) 1_555 1_555 1_555 1_555 yes N(5) Zn(1) N(6) C(3) -1.7(3) 1_555 1_555 1_555 1_555 yes N(5) Zn(1) N(6) C(18) 177.0(4) 1_555 1_555 1_555 1_555 yes N(5) C(6) C(3) N(6) 0.3(6) 1_555 1_555 1_555 1_555 yes N(5) C(6) C(3) C(13) -177.5(4) 1_555 1_555 1_555 1_555 yes N(5) C(6) C(12) C(25) 3.3(8) 1_555 1_555 1_555 1_555 yes N(5) C(11) C(14) C(25) 0.9(9) 1_555 1_555 1_555 1_555 yes N(6) Zn(1) O(2) C(16) 114.5(4) 1_555 1_555 1_555 1_555 yes N(6) Zn(1) O(3) C(15) -116.3(5) 1_555 1_555 1_555 1_555 yes N(6) Zn(1) O(4) C(23) -84.6(9) 1_555 1_555 1_555 1_555 yes N(6) Zn(1) O(5) C(8) -165.7(4) 1_555 1_555 1_555 1_555 yes N(6) Zn(1) N(5) C(6) 1.8(3) 1_555 1_555 1_555 1_555 yes N(6) Zn(1) N(5) C(11) -175.6(4) 1_555 1_555 1_555 1_555 yes N(6) C(3) C(6) C(12) 179.0(4) 1_555 1_555 1_555 1_555 yes N(6) C(3) C(13) C(29) -1.9(8) 1_555 1_555 1_555 1_555 yes N(6) C(18) C(35) C(29) -0.7(9) 1_555 1_555 1_555 1_555 yes C(3) N(6) C(18) C(35) 0.9(8) 1_555 1_555 1_555 1_555 yes C(3) C(6) N(5) C(11) 175.9(4) 1_555 1_555 1_555 1_555 yes C(3) C(6) C(12) C(25) -175.3(5) 1_555 1_555 1_555 1_555 yes C(3) C(13) C(29) C(35) 2.1(8) 1_555 1_555 1_555 1_555 yes C(6) N(5) C(11) C(14) 0.7(8) 1_555 1_555 1_555 1_555 yes C(6) C(3) N(6) C(18) -177.5(4) 1_555 1_555 1_555 1_555 yes C(6) C(3) C(13) C(29) 175.7(5) 1_555 1_555 1_555 1_555 yes C(6) C(12) C(25) C(14) -1.6(8) 1_555 1_555 1_555 1_555 yes C(8) C(22) C(23) C(31) -173.1(7) 1_555 1_555 1_555 1_555 yes C(11) N(5) C(6) C(12) -2.8(7) 1_555 1_555 1_555 1_555 yes C(11) C(14) C(25) C(12) -0.4(9) 1_555 1_555 1_555 1_555 yes C(12) C(6) C(3) C(13) 1.2(7) 1_555 1_555 1_555 1_555 yes C(12) C(25) N(4) C(36) -159.7(7) 1_555 1_555 1_555 1_555 yes C(13) C(3) N(6) C(18) 0.4(7) 1_555 1_555 1_555 1_555 yes C(13) C(29) C(35) C(18) -0.9(9) 1_555 1_555 1_555 1_555 yes C(14) C(25) N(4) C(36) 22(1) 1_555 1_555 1_555 1_555 yes C(15) C(9) C(16) C(30) 175.2(6) 1_555 1_555 1_555 1_555 yes C(16) C(9) C(15) C(19) -178.8(6) 1_555 1_555 1_555 1_555 yes C(21) C(8) C(22) C(23) 174.4(6) 1_555 1_555 1_555 1_555 yes C(25) N(4) C(36) C(38) 41(1) 1_555 1_555 1_555 1_555 yes C(25) N(4) C(36) C(39) 168.8(8) 1_555 1_555 1_555 1_555 yes C(25) N(4) C(36) C(40) -78(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) C(18) 3.274(7) 1_555 1_655 ? F(1) F(12) 3.43(1) 1_555 1_655 ? F(1) C(13) 3.527(8) 1_555 3_756 ? F(2) F(10) 3.13(1) 1_555 1_655 ? F(2) F(5) 3.22(1) 1_555 1_655 ? F(2) F(6) 3.23(1) 1_555 1_655 ? F(2) O(3) 3.528(7) 1_555 1_655 ? F(2) F(12) 3.56(1) 1_555 1_655 ? F(3) F(9) 3.08(1) 1_555 2_756 ? F(3) F(11) 3.349(7) 1_555 2_656 ? F(3) F(6) 3.399(10) 1_555 1_655 ? F(3) O(6) 3.49(1) 1_555 3_756 ? F(4) F(11) 3.22(1) 1_555 2_656 ? F(4) O(5) 3.484(7) 1_555 2_656 ? F(4) C(8) 3.554(9) 1_555 2_656 ? F(5) C(38) 3.26(1) 1_555 2_656 ? F(5) C(14) 3.518(9) 1_555 2_656 ? F(6) C(11) 3.412(8) 1_555 2_656 ? F(7) F(7) 2.93(2) 1_555 3_757 ? F(8) F(10) 3.016(9) 1_555 1_655 ? F(8) C(40) 3.48(2) 1_555 2_756 ? F(10) C(38) 3.50(1) 1_555 2_656 ? F(10) O(4) 3.572(7) 1_555 1_455 ? F(11) C(9) 3.439(9) 1_555 2_646 ? F(11) C(39) 3.51(1) 1_555 4_445 ? F(12) O(2) 3.182(7) 1_555 1_455 ? F(12) C(11) 3.258(8) 1_555 1_455 ? F(12) C(29) 3.299(8) 1_555 3_656 ? F(12) C(13) 3.444(7) 1_555 3_656 ? F(12) O(4) 3.569(6) 1_555 1_455 ? O(2) O(6) 3.099(6) 1_555 3_756 ? O(5) C(29) 3.478(7) 1_555 3_656 ? O(6) C(16) 3.051(7) 1_555 3_756 ? O(6) C(18) 3.293(9) 1_555 3_756 ? O(6) C(30) 3.482(9) 1_555 3_756 ? O(6) C(9) 3.486(8) 1_555 3_756 ? O(6) N(6) 3.532(8) 1_555 3_756 ? C(3) C(12) 3.531(7) 1_555 3_756 ? C(3) C(29) 3.566(7) 1_555 3_656 ? #------------------------------------------------------------------------------ _publ_contact_author_name 'Sakane, Akira' _publ_contact_author_address ; Graduate School of Pharmaceutical Sciences, Kyushu University Maidashi, Higashi-ku Fukuoka 812-858 Japan ; _publ_contact_author_email ' sakane@yakukaws.phar.kyushu-u.ac.jp ' _publ_contact_author_phone ' +81-92-642-6592 ' _publ_contact_author_fax ' +81-92-642-6590 ' _publ_requested_journal ' Dalton Transa' loop_ _publ_author_name _publ_author_address ' Kumada, Harumi ' ; Graduate School of Pharmaceutical Sciences, Kyushu University Maidashi, Higashi-ku Fukuoka 812-858 Japan ; 'Sakane, Akira ' ; Graduate School of Pharmaceutical Sciences, Kyushu University Maidashi, Higashi-ku Fukuoka 812-858 Japan ; ' Koga, Noboru ' ; Graduate School of Pharmaceutical Sciences, Kyushu University Maidashi, Higashi-ku Fukuoka 812-858 Japan ; ' Iwamura, Hiizu ' ; National Institution for Academic Degrees, 4259 Nagatsuta, Midori Yokohama, 226-0026 japan ; _publ_section_title ; Through-bond Magnetic Interaction between the 2p Spins of the Aminoxyl Radical and the 3d Spin of the Metal Ions in the Complexes of Bis(hexafluoroacetylaceto)-manganese(II) and copper(II) with 4-(N-tert-Butyl-N- oxylamino)-2,2-bipyridine. ; _publ_section_abstract ; Through-bond Magnetic Interaction between the 2p Spins of the Aminoxyl Radical and the 3d Spin of the Metal Ions in the Complexes of Bis(hexafluoroacetylaceto)-manganese(II) and copper(II) with 4-(N-tert-Butyl-N- oxylamino)-2,2-bipyridine. ; _publ_section_acknowledgements ; This work was supported by Grat-in-Aids for COE Research ?Design and Control of Advanced Molecular Assembly Systems?(#08CE2005) and for Scientific Research (B)(#06453035) for the Ministry of Education, Scinece, Sports and Culture, Japan.We thank Prof. Keiji Morokuma of Emoy University for a discussion on the interaction between the spin-polarized 2p orbital and the half-filled metal 3d orbitals. ; _publ_section_references ; Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_exptl_refinement ; The value of _refine_ls_shift/esd_max is greater than 0.2. This may be due to a disorder on the trifluoromethyl groups. ; data_mn1 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Sep 7 12:54:26 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ; Complex of Bis(hexafluoroacetylacetonato)manganese(II) with 4-(N-tert-Butyl-N-oxylamino)-2,2-bipyridine. ; _chemical_formula_weight 711.34 _chemical_formula_analytical ? _chemical_formula_sum 'C24 H18 F12 N3 Mn O5 ' _chemical_formula_moiety 'C24 H18 F12 N3 Mn O5 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 8.358(2) _cell_length_b 17.716(3) _cell_length_c 20.249(3) _cell_angle_alpha 90 _cell_angle_beta 98.83(2) _cell_angle_gamma 90 _cell_volume 2962(1) _cell_formula_units_Z 4 _cell_measurement_temperature 298.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 22.1 _cell_measurement_theta_max 28.9 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1424.00 _exptl_absorpt_coefficient_mu 4.702 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.621 _exptl_absorpt_correction_T_max 0.998 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 298.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.35 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 4 0 -1 4 0 -1 4 1 _diffrn_reflns_number 4752 _reflns_number_total 4410 _reflns_number_gt 2082 _reflns_threshold_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.100 _diffrn_reflns_av_sigmaI/netI 0.121 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.33 _diffrn_reflns_theta_max 60.10 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.06427 _diffrn_orient_matrix_UB_12 0.01691 _diffrn_orient_matrix_UB_13 0.03508 _diffrn_orient_matrix_UB_21 0.10123 _diffrn_orient_matrix_UB_22 0.01908 _diffrn_orient_matrix_UB_23 0.02775 _diffrn_orient_matrix_UB_31 -0.01676 _diffrn_orient_matrix_UB_32 0.05036 _diffrn_orient_matrix_UB_33 -0.02229 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_source 'C' 'C' 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.049 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.031 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.073 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Mn' 'Mn' -0.530 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_refinement_flags Mn(1) Mn 0.3706(2) 0.4573(1) 0.17627(9) 0.0510(5) Uani 1.00 . F(1) F -0.153(1) 0.5252(8) 0.2138(5) 0.173(5) Uani 1.00 . F(2) F -0.081(1) 0.5932(7) 0.2918(8) 0.197(6) Uani 1.00 . F(3) F -0.105(1) 0.4829(9) 0.3083(7) 0.209(7) Uani 1.00 . F(4) F 0.445(1) 0.535(2) 0.4341(5) 0.31(1) Uani 1.00 . F(5) F 0.561(4) 0.601(1) 0.384(1) 0.35(1) Uani 1.00 . F(6) F 0.626(2) 0.497(1) 0.3965(6) 0.232(8) Uani 1.00 . F(7) F 0.256(2) 0.2795(7) 0.3283(7) 0.223(8) Uani 1.00 . F(8) F 0.421(1) 0.1953(6) 0.3144(6) 0.175(5) Uani 1.00 . F(9) F 0.210(2) 0.2067(8) 0.2492(8) 0.196(7) Uani 1.00 . F(10) F 0.906(1) 0.321(1) 0.2371(8) 0.224(8) Uani 1.00 . F(11) F 0.825(2) 0.2421(6) 0.176(1) 0.240(8) Uani 1.00 . F(12) F 0.867(1) 0.3441(8) 0.1408(7) 0.220(7) Uani 1.00 . O(1) O 0.523(2) 0.7260(7) -0.0593(6) 0.168(6) Uani 1.00 . O(2) O 0.4716(9) 0.5038(5) 0.2714(4) 0.072(3) Uani 1.00 . O(3) O 0.1451(9) 0.5023(4) 0.2033(4) 0.060(3) Uani 1.00 . O(4) O 0.3073(10) 0.3522(5) 0.2177(4) 0.076(3) Uani 1.00 . O(5) O 0.5900(9) 0.3946(4) 0.1643(4) 0.055(3) Uani 1.00 . N(1) N 0.533(2) 0.7422(6) 0.0036(6) 0.095(5) Uani 1.00 . N(2) N 0.433(1) 0.5577(5) 0.1201(4) 0.050(3) Uani 1.00 . N(3) N 0.251(1) 0.4426(5) 0.0709(4) 0.051(3) Uani 1.00 . C(1) C 0.378(1) 0.5604(6) 0.0532(5) 0.048(4) Uani 1.00 . C(2) C 0.412(2) 0.6203(7) 0.0153(6) 0.064(4) Uani 1.00 . C(3) C 0.499(2) 0.6812(7) 0.0442(6) 0.071(5) Uani 1.00 . C(4) C 0.553(2) 0.6788(7) 0.1131(6) 0.072(5) Uani 1.00 . C(5) C 0.518(2) 0.6160(7) 0.1466(6) 0.063(4) Uani 1.00 . C(6) C 0.571(3) 0.8202(9) 0.0208(8) 0.115(7) Uani 1.00 . C(7) C 0.563(3) 0.868(1) -0.039(1) 0.19(1) Uani 1.00 . C(8) C 0.474(4) 0.849(1) 0.068(1) 0.23(1) Uani 1.00 . C(9) C 0.753(4) 0.820(1) 0.058(1) 0.21(1) Uani 1.00 . C(10) C 0.276(1) 0.4967(6) 0.0263(5) 0.048(4) Uani 1.00 . C(11) C 0.204(2) 0.4895(7) -0.0392(6) 0.065(4) Uani 1.00 . C(12) C 0.102(2) 0.4302(9) -0.0593(7) 0.078(5) Uani 1.00 . C(13) C 0.078(2) 0.3763(8) -0.0152(8) 0.077(5) Uani 1.00 . C(14) C 0.154(2) 0.3836(7) 0.0503(7) 0.065(4) Uani 1.00 . C(15) C 0.511(3) 0.530(2) 0.384(1) 0.16(1) Uani 1.00 . C(16) C 0.395(2) 0.5180(7) 0.3200(5) 0.065(4) Uani 1.00 . C(17) C 0.233(2) 0.5220(8) 0.3178(6) 0.070(5) Uani 1.00 . C(18) C 0.121(1) 0.5161(6) 0.2606(6) 0.054(4) Uani 1.00 . C(19) C -0.055(2) 0.5277(10) 0.2679(8) 0.084(6) Uani 1.00 . C(20) C 0.324(3) 0.247(1) 0.286(1) 0.124(9) Uani 1.00 . C(21) C 0.402(2) 0.3006(7) 0.2413(6) 0.067(5) Uani 1.00 . C(22) C 0.558(2) 0.2886(7) 0.2324(6) 0.070(5) Uani 1.00 . C(23) C 0.637(1) 0.3357(7) 0.1926(6) 0.053(4) Uani 1.00 . C(24) C 0.807(2) 0.3132(10) 0.183(1) 0.091(6) Uani 1.00 . H(1) H 0.1371 0.3458 0.0818 0.0782 Uiso 1.00 . H(2) H 0.6150 0.2469 0.2541 0.0843 Uiso 1.00 . H(3) H 0.5587 0.6138 0.1931 0.0751 Uiso 1.00 . H(4) H 0.6123 0.7197 0.1355 0.0859 Uiso 1.00 . H(5) H 0.2242 0.5264 -0.0709 0.0783 Uiso 1.00 . H(6) H 0.3748 0.6202 -0.0315 0.0765 Uiso 1.00 . H(7) H 0.1935 0.5296 0.3588 0.0843 Uiso 1.00 . H(8) H 0.0109 0.3341 -0.0285 0.0928 Uiso 1.00 . H(9) H 0.0490 0.4272 -0.1042 0.0934 Uiso 1.00 . H(10) H 0.4998 0.9009 0.0773 0.2823 Uiso 1.00 . H(11) H 0.3609 0.8457 0.0505 0.2823 Uiso 1.00 . H(12) H 0.4941 0.8212 0.1085 0.2823 Uiso 1.00 . H(13) H 0.5887 0.9187 -0.0252 0.2279 Uiso 1.00 . H(14) H 0.6389 0.8505 -0.0655 0.2279 Uiso 1.00 . H(15) H 0.4572 0.8668 -0.0640 0.2279 Uiso 1.00 . H(16) H 0.7565 0.7855 0.0951 0.2712 Uiso 1.00 . H(17) H 0.8173 0.7983 0.0274 0.2712 Uiso 1.00 . H(18) H 0.7837 0.8669 0.0709 0.2712 Uiso 1.00 . 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 Mn(1) 0.064(1) 0.0471(10) 0.0459(9) 0.012(1) 0.0225(8) 0.006(1) F(1) 0.062(6) 0.34(2) 0.119(8) 0.047(8) 0.020(6) -0.03(1) F(2) 0.109(9) 0.17(1) 0.32(2) 0.039(8) 0.053(10) -0.12(1) F(3) 0.112(9) 0.31(2) 0.23(1) 0.053(10) 0.099(9) 0.15(1) F(4) 0.128(10) 0.74(4) 0.049(7) 0.05(2) -0.003(6) -0.06(1) F(5) 0.52(4) 0.24(2) 0.21(2) -0.05(2) -0.22(3) -0.02(2) F(6) 0.16(1) 0.40(3) 0.108(9) 0.14(1) -0.050(9) -0.04(1) F(7) 0.34(2) 0.14(1) 0.25(2) 0.04(1) 0.25(2) 0.07(1) F(8) 0.141(9) 0.158(10) 0.24(1) 0.038(8) 0.078(9) 0.150(10) F(9) 0.16(1) 0.15(1) 0.29(2) -0.05(1) 0.04(1) 0.09(1) F(10) 0.077(8) 0.38(3) 0.21(1) 0.08(1) 0.002(9) 0.05(1) F(11) 0.15(1) 0.092(8) 0.52(3) 0.015(8) 0.18(1) -0.06(1) F(12) 0.124(9) 0.29(2) 0.28(2) 0.128(10) 0.16(1) 0.20(1) O(1) 0.31(2) 0.12(1) 0.082(8) -0.06(1) 0.06(1) 0.002(8) O(2) 0.073(6) 0.097(6) 0.046(5) 0.019(5) 0.014(4) 0.008(5) O(3) 0.061(5) 0.067(5) 0.056(5) 0.015(4) 0.020(4) -0.008(4) O(4) 0.063(6) 0.067(6) 0.105(7) 0.009(5) 0.038(5) 0.022(5) O(5) 0.056(5) 0.053(5) 0.061(5) 0.012(4) 0.021(4) 0.015(4) N(1) 0.16(1) 0.065(8) 0.065(8) -0.023(8) 0.039(8) 0.008(6) N(2) 0.070(6) 0.031(6) 0.055(6) 0.008(5) 0.025(5) 0.000(5) N(3) 0.058(6) 0.044(6) 0.057(6) 0.006(5) 0.027(5) -0.001(5) C(1) 0.061(8) 0.041(7) 0.048(7) 0.016(6) 0.025(6) 0.005(5) C(2) 0.085(10) 0.051(8) 0.059(8) 0.005(7) 0.025(7) 0.010(7) C(3) 0.11(1) 0.055(8) 0.061(9) -0.001(8) 0.039(9) 0.010(7) C(4) 0.10(1) 0.048(8) 0.070(9) -0.014(7) 0.024(8) -0.012(7) C(5) 0.078(9) 0.055(8) 0.059(8) 0.002(7) 0.026(7) 0.000(7) C(6) 0.21(2) 0.05(1) 0.09(1) -0.03(1) 0.05(1) 0.006(9) C(7) 0.34(3) 0.10(1) 0.16(2) -0.02(2) 0.09(2) 0.06(1) C(8) 0.38(4) 0.08(1) 0.30(3) 0.04(2) 0.23(3) 0.01(2) C(9) 0.20(3) 0.17(2) 0.24(3) -0.07(2) -0.03(3) 0.01(2) C(10) 0.050(7) 0.053(7) 0.047(7) 0.016(6) 0.020(6) 0.005(6) C(11) 0.075(9) 0.071(9) 0.051(8) 0.020(8) 0.016(7) -0.001(7) C(12) 0.08(1) 0.09(1) 0.067(9) 0.005(9) 0.011(8) -0.017(8) C(13) 0.08(1) 0.08(1) 0.08(1) -0.013(8) 0.021(9) -0.007(8) C(14) 0.074(9) 0.056(8) 0.071(9) -0.003(7) 0.028(8) 0.004(7) C(15) 0.13(2) 0.26(3) 0.09(2) 0.07(2) -0.02(1) -0.10(2) C(16) 0.070(9) 0.09(1) 0.035(7) 0.010(7) 0.005(7) 0.001(6) C(17) 0.064(9) 0.10(1) 0.052(8) 0.021(8) 0.019(7) -0.009(7) C(18) 0.061(8) 0.043(7) 0.065(8) 0.009(6) 0.027(7) 0.004(6) C(19) 0.07(1) 0.10(1) 0.08(1) 0.023(10) 0.037(9) 0.011(10) C(20) 0.11(2) 0.10(2) 0.17(2) 0.00(1) 0.06(2) 0.08(2) C(21) 0.071(10) 0.062(9) 0.072(9) 0.003(8) 0.028(8) 0.009(7) C(22) 0.063(9) 0.067(9) 0.083(9) 0.024(7) 0.020(8) 0.031(8) C(23) 0.047(8) 0.052(8) 0.061(8) 0.004(6) 0.006(6) -0.006(6) C(24) 0.06(1) 0.10(1) 0.12(1) 0.037(9) 0.02(1) 0.02(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2082 _refine_ls_number_parameters 406 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0741 _refine_ls_R_factor_gt 0.0741 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0759 _refine_ls_wR_factor_gt 0.0759 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 2.790 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min 0.00 _refine_diff_density_max 0.00 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn(1) O(4) 2.192(7) 1_555 1_555 yes Mn(1) O(5) 2.145(8) 1_555 1_555 yes Mn(1) O(6) 2.142(8) 1_555 1_555 yes Mn(1) O(7) 2.190(7) 1_555 1_555 yes Mn(1) N(5) 2.216(8) 1_555 1_555 yes Mn(1) N(6) 2.228(9) 1_555 1_555 yes F(1) C(21) 1.26(2) 1_555 1_555 yes F(2) C(21) 1.29(2) 1_555 1_555 yes F(3) C(21) 1.26(2) 1_555 1_555 yes F(4) C(33) 1.23(2) 1_555 1_555 yes F(5) C(33) 1.33(3) 1_555 1_555 yes F(6) C(33) 1.12(2) 1_555 1_555 yes F(7) C(32) 1.25(2) 1_555 1_555 yes F(8) C(32) 1.30(2) 1_555 1_555 yes F(9) C(32) 1.32(2) 1_555 1_555 yes F(10) C(25) 1.27(2) 1_555 1_555 yes F(11) C(25) 1.28(2) 1_555 1_555 yes F(12) C(25) 1.20(2) 1_555 1_555 yes O(3) N(4) 1.30(1) 1_555 1_555 yes O(4) C(1) 1.23(1) 1_555 1_555 yes O(5) C(10) 1.28(1) 1_555 1_555 yes O(6) C(19) 1.25(1) 1_555 1_555 yes O(7) C(6) 1.23(1) 1_555 1_555 yes N(4) C(3) 1.41(1) 1_555 1_555 yes N(4) C(31) 1.45(2) 1_555 1_555 yes N(5) C(11) 1.32(1) 1_555 1_555 yes N(5) C(39) 1.36(1) 1_555 1_555 yes N(6) C(5) 1.35(1) 1_555 1_555 yes N(6) C(40) 1.36(1) 1_555 1_555 yes C(1) C(17) 1.38(2) 1_555 1_555 yes C(1) C(21) 1.52(2) 1_555 1_555 yes C(3) C(12) 1.40(2) 1_555 1_555 yes C(3) C(16) 1.38(2) 1_555 1_555 yes C(5) C(20) 1.39(2) 1_555 1_555 yes C(5) H(1) 0.950 1_555 1_555 no C(6) C(7) 1.40(2) 1_555 1_555 yes C(6) C(25) 1.51(2) 1_555 1_555 yes C(7) C(19) 1.36(2) 1_555 1_555 yes C(7) H(2) 0.950 1_555 1_555 no C(10) C(17) 1.35(2) 1_555 1_555 yes C(10) C(33) 1.51(2) 1_555 1_555 yes C(11) C(12) 1.36(2) 1_555 1_555 yes C(11) H(3) 0.950 1_555 1_555 no C(12) H(4) 0.951 1_555 1_555 no C(15) C(24) 1.37(2) 1_555 1_555 yes C(15) C(40) 1.38(1) 1_555 1_555 yes C(15) H(5) 0.951 1_555 1_555 no C(16) C(39) 1.36(1) 1_555 1_555 yes C(16) H(6) 0.951 1_555 1_555 no C(17) H(7) 0.950 1_555 1_555 no C(19) C(32) 1.52(2) 1_555 1_555 yes C(20) C(24) 1.34(2) 1_555 1_555 yes C(20) H(8) 0.949 1_555 1_555 no C(24) H(9) 0.950 1_555 1_555 no C(30) C(31) 1.44(2) 1_555 1_555 yes C(30) H(10) 0.949 1_555 1_555 no C(30) H(11) 0.958 1_555 1_555 no C(30) H(12) 0.952 1_555 1_555 no C(31) C(36) 1.46(2) 1_555 1_555 yes C(31) C(38) 1.60(3) 1_555 1_555 yes C(36) H(13) 0.949 1_555 1_555 no C(36) H(14) 0.951 1_555 1_555 no C(36) H(15) 0.954 1_555 1_555 no C(38) H(16) 0.957 1_555 1_555 no C(38) H(17) 0.963 1_555 1_555 no C(39) C(40) 1.47(1) 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(4) Mn(1) O(5) 82.6(3) 1_555 1_555 1_555 yes O(4) Mn(1) O(6) 86.9(3) 1_555 1_555 1_555 yes O(4) Mn(1) O(7) 168.3(3) 1_555 1_555 1_555 yes O(4) Mn(1) N(5) 96.6(3) 1_555 1_555 1_555 yes O(4) Mn(1) N(6) 90.2(3) 1_555 1_555 1_555 yes O(5) Mn(1) O(6) 94.0(3) 1_555 1_555 1_555 yes O(5) Mn(1) O(7) 94.2(3) 1_555 1_555 1_555 yes O(5) Mn(1) N(5) 93.5(3) 1_555 1_555 1_555 yes O(5) Mn(1) N(6) 164.1(3) 1_555 1_555 1_555 yes O(6) Mn(1) O(7) 82.1(3) 1_555 1_555 1_555 yes O(6) Mn(1) N(5) 172.1(3) 1_555 1_555 1_555 yes O(6) Mn(1) N(6) 99.8(3) 1_555 1_555 1_555 yes O(7) Mn(1) N(5) 94.8(3) 1_555 1_555 1_555 yes O(7) Mn(1) N(6) 95.5(3) 1_555 1_555 1_555 yes N(5) Mn(1) N(6) 73.1(3) 1_555 1_555 1_555 yes Mn(1) O(4) C(1) 125.3(8) 1_555 1_555 1_555 yes Mn(1) O(5) C(10) 126.3(8) 1_555 1_555 1_555 yes Mn(1) O(6) C(19) 127.2(8) 1_555 1_555 1_555 yes Mn(1) O(7) C(6) 126.6(7) 1_555 1_555 1_555 yes O(3) N(4) C(3) 114(1) 1_555 1_555 1_555 yes O(3) N(4) C(31) 115(1) 1_555 1_555 1_555 yes C(3) N(4) C(31) 130(1) 1_555 1_555 1_555 yes Mn(1) N(5) C(11) 125.0(8) 1_555 1_555 1_555 yes Mn(1) N(5) C(39) 118.0(7) 1_555 1_555 1_555 yes C(11) N(5) C(39) 117.0(9) 1_555 1_555 1_555 yes Mn(1) N(6) C(5) 123.2(8) 1_555 1_555 1_555 yes Mn(1) N(6) C(40) 117.5(8) 1_555 1_555 1_555 yes C(5) N(6) C(40) 119(1) 1_555 1_555 1_555 yes O(4) C(1) C(17) 128(1) 1_555 1_555 1_555 yes O(4) C(1) C(21) 114(1) 1_555 1_555 1_555 yes C(17) C(1) C(21) 116(1) 1_555 1_555 1_555 yes N(4) C(3) C(12) 122(1) 1_555 1_555 1_555 yes N(4) C(3) C(16) 119(1) 1_555 1_555 1_555 yes C(12) C(3) C(16) 117(1) 1_555 1_555 1_555 yes N(6) C(5) C(20) 122(1) 1_555 1_555 1_555 yes N(6) C(5) H(1) 118(1) 1_555 1_555 1_555 no C(20) C(5) H(1) 118(1) 1_555 1_555 1_555 no O(7) C(6) C(7) 129(1) 1_555 1_555 1_555 yes O(7) C(6) C(25) 114(1) 1_555 1_555 1_555 yes C(7) C(6) C(25) 116(1) 1_555 1_555 1_555 yes C(6) C(7) C(19) 122(1) 1_555 1_555 1_555 yes C(6) C(7) H(2) 118(1) 1_555 1_555 1_555 no C(19) C(7) H(2) 118(1) 1_555 1_555 1_555 no O(5) C(10) C(17) 127(1) 1_555 1_555 1_555 yes O(5) C(10) C(33) 111(1) 1_555 1_555 1_555 yes C(17) C(10) C(33) 121(1) 1_555 1_555 1_555 yes N(5) C(11) C(12) 125(1) 1_555 1_555 1_555 yes N(5) C(11) H(3) 117(1) 1_555 1_555 1_555 no C(12) C(11) H(3) 117(1) 1_555 1_555 1_555 no C(3) C(12) C(11) 117(1) 1_555 1_555 1_555 yes C(3) C(12) H(4) 121(1) 1_555 1_555 1_555 no C(11) C(12) H(4) 121(1) 1_555 1_555 1_555 no C(24) C(15) C(40) 121(1) 1_555 1_555 1_555 yes C(24) C(15) H(5) 119(1) 1_555 1_555 1_555 no C(40) C(15) H(5) 119(1) 1_555 1_555 1_555 no C(3) C(16) C(39) 120(1) 1_555 1_555 1_555 yes C(3) C(16) H(6) 119(1) 1_555 1_555 1_555 no C(39) C(16) H(6) 119(1) 1_555 1_555 1_555 no C(1) C(17) C(10) 124(1) 1_555 1_555 1_555 yes C(1) C(17) H(7) 117(1) 1_555 1_555 1_555 no C(10) C(17) H(7) 117(1) 1_555 1_555 1_555 no O(6) C(19) C(7) 128(1) 1_555 1_555 1_555 yes O(6) C(19) C(32) 112(1) 1_555 1_555 1_555 yes C(7) C(19) C(32) 119(1) 1_555 1_555 1_555 yes C(5) C(20) C(24) 118(1) 1_555 1_555 1_555 yes C(5) C(20) H(8) 120(1) 1_555 1_555 1_555 no C(24) C(20) H(8) 120(1) 1_555 1_555 1_555 no F(1) C(21) F(2) 103(1) 1_555 1_555 1_555 yes F(1) C(21) F(3) 107(1) 1_555 1_555 1_555 yes F(1) C(21) C(1) 114(1) 1_555 1_555 1_555 yes F(2) C(21) F(3) 103(1) 1_555 1_555 1_555 yes F(2) C(21) C(1) 112(1) 1_555 1_555 1_555 yes F(3) C(21) C(1) 113(1) 1_555 1_555 1_555 yes C(15) C(24) C(20) 119(1) 1_555 1_555 1_555 yes C(15) C(24) H(9) 120(1) 1_555 1_555 1_555 no C(20) C(24) H(9) 120(1) 1_555 1_555 1_555 no F(10) C(25) F(11) 97(1) 1_555 1_555 1_555 yes F(10) C(25) F(12) 105(1) 1_555 1_555 1_555 yes F(10) C(25) C(6) 111(1) 1_555 1_555 1_555 yes F(11) C(25) F(12) 107(1) 1_555 1_555 1_555 yes F(11) C(25) C(6) 113(1) 1_555 1_555 1_555 yes F(12) C(25) C(6) 118(1) 1_555 1_555 1_555 yes C(31) C(30) H(10) 109(1) 1_555 1_555 1_555 no C(31) C(30) H(11) 110(2) 1_555 1_555 1_555 no C(31) C(30) H(12) 109(2) 1_555 1_555 1_555 no H(10) C(30) H(11) 108(2) 1_555 1_555 1_555 no H(10) C(30) H(12) 109(2) 1_555 1_555 1_555 no H(11) C(30) H(12) 108(2) 1_555 1_555 1_555 no N(4) C(31) C(30) 112(1) 1_555 1_555 1_555 yes N(4) C(31) C(36) 112(1) 1_555 1_555 1_555 yes N(4) C(31) C(38) 105(1) 1_555 1_555 1_555 yes C(30) C(31) C(36) 112(1) 1_555 1_555 1_555 yes C(30) C(31) C(38) 106(2) 1_555 1_555 1_555 yes C(36) C(31) C(38) 108(1) 1_555 1_555 1_555 yes F(7) C(32) F(8) 109(2) 1_555 1_555 1_555 yes F(7) C(32) F(9) 105(1) 1_555 1_555 1_555 yes F(7) C(32) C(19) 113(1) 1_555 1_555 1_555 yes F(8) C(32) F(9) 102(1) 1_555 1_555 1_555 yes F(8) C(32) C(19) 114(1) 1_555 1_555 1_555 yes F(9) C(32) C(19) 109(1) 1_555 1_555 1_555 yes F(4) C(33) F(5) 96(2) 1_555 1_555 1_555 yes F(4) C(33) F(6) 109(2) 1_555 1_555 1_555 yes F(4) C(33) C(10) 114(2) 1_555 1_555 1_555 yes F(5) C(33) F(6) 103(3) 1_555 1_555 1_555 yes F(5) C(33) C(10) 106(2) 1_555 1_555 1_555 yes F(6) C(33) C(10) 122(1) 1_555 1_555 1_555 yes C(31) C(36) H(13) 109(1) 1_555 1_555 1_555 no C(31) C(36) H(14) 109(1) 1_555 1_555 1_555 no C(31) C(36) H(15) 110(1) 1_555 1_555 1_555 no H(13) C(36) H(14) 109(2) 1_555 1_555 1_555 no H(13) C(36) H(15) 109(2) 1_555 1_555 1_555 no H(14) C(36) H(15) 109(2) 1_555 1_555 1_555 no C(31) C(38) H(16) 106(2) 1_555 1_555 1_555 no C(31) C(38) H(17) 106(2) 1_555 1_555 1_555 no H(16) C(38) H(17) 107(2) 1_555 1_555 1_555 no N(5) C(39) C(16) 121(1) 1_555 1_555 1_555 yes N(5) C(39) C(40) 115.4(9) 1_555 1_555 1_555 yes C(16) C(39) C(40) 123(1) 1_555 1_555 1_555 yes N(6) C(40) C(15) 119(1) 1_555 1_555 1_555 yes N(6) C(40) C(39) 116.0(10) 1_555 1_555 1_555 yes C(15) C(40) C(39) 124(1) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Mn(1) O(4) C(1) C(17) 14(1) 1_555 1_555 1_555 1_555 yes Mn(1) O(4) C(1) C(21) -165.2(9) 1_555 1_555 1_555 1_555 yes Mn(1) O(5) C(10) C(17) -15(1) 1_555 1_555 1_555 1_555 yes Mn(1) O(5) C(10) C(33) 164(1) 1_555 1_555 1_555 1_555 yes Mn(1) O(6) C(19) C(7) -17(2) 1_555 1_555 1_555 1_555 yes Mn(1) O(6) C(19) C(32) 161(1) 1_555 1_555 1_555 1_555 yes Mn(1) O(7) C(6) C(7) 8(1) 1_555 1_555 1_555 1_555 yes Mn(1) O(7) C(6) C(25) -169.8(10) 1_555 1_555 1_555 1_555 yes Mn(1) N(5) C(11) C(12) -177.9(9) 1_555 1_555 1_555 1_555 yes Mn(1) N(5) C(39) C(16) -180.0(8) 1_555 1_555 1_555 1_555 yes Mn(1) N(5) C(39) C(40) 2(1) 1_555 1_555 1_555 1_555 yes Mn(1) N(6) C(5) C(20) 178.8(9) 1_555 1_555 1_555 1_555 yes Mn(1) N(6) C(40) C(15) -179.8(8) 1_555 1_555 1_555 1_555 yes Mn(1) N(6) C(40) C(39) -1(1) 1_555 1_555 1_555 1_555 yes F(1) C(21) C(1) O(4) -3(2) 1_555 1_555 1_555 1_555 yes F(1) C(21) C(1) C(17) 176(1) 1_555 1_555 1_555 1_555 yes F(2) C(21) C(1) O(4) -121(1) 1_555 1_555 1_555 1_555 yes F(2) C(21) C(1) C(17) 58(1) 1_555 1_555 1_555 1_555 yes F(3) C(21) C(1) O(4) 121(1) 1_555 1_555 1_555 1_555 yes F(3) C(21) C(1) C(17) -58(2) 1_555 1_555 1_555 1_555 yes F(4) C(33) C(10) O(5) -172(2) 1_555 1_555 1_555 1_555 yes F(4) C(33) C(10) C(17) 6(4) 1_555 1_555 1_555 1_555 yes F(5) C(33) C(10) O(5) 82(2) 1_555 1_555 1_555 1_555 yes F(5) C(33) C(10) C(17) -98(2) 1_555 1_555 1_555 1_555 yes F(6) C(33) C(10) O(5) -35(4) 1_555 1_555 1_555 1_555 yes F(6) C(33) C(10) C(17) 143(3) 1_555 1_555 1_555 1_555 yes F(7) C(32) C(19) O(6) -48(2) 1_555 1_555 1_555 1_555 yes F(7) C(32) C(19) C(7) 130(2) 1_555 1_555 1_555 1_555 yes F(8) C(32) C(19) O(6) -176(1) 1_555 1_555 1_555 1_555 yes F(8) C(32) C(19) C(7) 3(3) 1_555 1_555 1_555 1_555 yes F(9) C(32) C(19) O(6) 69(2) 1_555 1_555 1_555 1_555 yes F(9) C(32) C(19) C(7) -111(1) 1_555 1_555 1_555 1_555 yes F(10) C(25) C(6) O(7) 108(1) 1_555 1_555 1_555 1_555 yes F(10) C(25) C(6) C(7) -70(2) 1_555 1_555 1_555 1_555 yes F(11) C(25) C(6) O(7) -141(1) 1_555 1_555 1_555 1_555 yes F(11) C(25) C(6) C(7) 39(2) 1_555 1_555 1_555 1_555 yes F(12) C(25) C(6) O(7) -14(2) 1_555 1_555 1_555 1_555 yes F(12) C(25) C(6) C(7) 167(1) 1_555 1_555 1_555 1_555 yes O(3) N(4) C(3) C(12) 157(1) 1_555 1_555 1_555 1_555 yes O(3) N(4) C(3) C(16) -20(2) 1_555 1_555 1_555 1_555 yes O(3) N(4) C(31) C(30) 137(2) 1_555 1_555 1_555 1_555 yes O(3) N(4) C(31) C(36) 10(2) 1_555 1_555 1_555 1_555 yes O(3) N(4) C(31) C(38) -107(1) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) O(5) C(10) 22.5(10) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) O(6) C(19) -154(1) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) O(7) C(6) 2(2) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) N(5) C(11) 88.5(9) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) N(5) C(39) -90.6(7) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) N(6) C(5) -80.3(8) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) N(6) C(40) 98.8(7) 1_555 1_555 1_555 1_555 yes O(4) C(1) C(17) C(10) 4(2) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) O(4) C(1) -22.3(9) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) O(6) C(19) -72(1) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) O(7) C(6) 76.1(10) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) N(5) C(11) 5.6(9) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) N(5) C(39) -173.6(7) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) N(6) C(5) -143(1) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) N(6) C(40) 35(1) 1_555 1_555 1_555 1_555 yes O(5) C(10) C(17) C(1) -4(2) 1_555 1_555 1_555 1_555 yes O(6) Mn(1) O(4) C(1) 72.1(9) 1_555 1_555 1_555 1_555 yes O(6) Mn(1) O(5) C(10) -63.8(10) 1_555 1_555 1_555 1_555 yes O(6) Mn(1) O(7) C(6) -17.3(9) 1_555 1_555 1_555 1_555 yes O(6) Mn(1) N(5) C(11) -155(2) 1_555 1_555 1_555 1_555 yes O(6) Mn(1) N(5) C(39) 25(2) 1_555 1_555 1_555 1_555 yes O(6) Mn(1) N(6) C(5) 6.5(9) 1_555 1_555 1_555 1_555 yes O(6) Mn(1) N(6) C(40) -174.3(7) 1_555 1_555 1_555 1_555 yes O(6) C(19) C(7) C(6) 0(2) 1_555 1_555 1_555 1_555 yes O(7) Mn(1) O(4) C(1) 52(1) 1_555 1_555 1_555 1_555 yes O(7) Mn(1) O(5) C(10) -146.2(10) 1_555 1_555 1_555 1_555 yes O(7) Mn(1) O(6) C(19) 21(1) 1_555 1_555 1_555 1_555 yes O(7) Mn(1) N(5) C(11) -89.0(9) 1_555 1_555 1_555 1_555 yes O(7) Mn(1) N(5) C(39) 91.9(7) 1_555 1_555 1_555 1_555 yes O(7) Mn(1) N(6) C(5) 89.5(8) 1_555 1_555 1_555 1_555 yes O(7) Mn(1) N(6) C(40) -91.4(7) 1_555 1_555 1_555 1_555 yes O(7) C(6) C(7) C(19) 5(2) 1_555 1_555 1_555 1_555 yes N(4) C(3) C(12) C(11) -177(1) 1_555 1_555 1_555 1_555 yes N(4) C(3) C(16) C(39) 179(1) 1_555 1_555 1_555 1_555 yes N(5) Mn(1) O(4) C(1) -115.0(9) 1_555 1_555 1_555 1_555 yes N(5) Mn(1) O(5) C(10) 118.7(10) 1_555 1_555 1_555 1_555 yes N(5) Mn(1) O(6) C(19) 88(2) 1_555 1_555 1_555 1_555 yes N(5) Mn(1) O(7) C(6) 170.1(9) 1_555 1_555 1_555 1_555 yes N(5) Mn(1) N(6) C(5) -177.2(9) 1_555 1_555 1_555 1_555 yes N(5) Mn(1) N(6) C(40) 1.9(7) 1_555 1_555 1_555 1_555 yes N(5) C(11) C(12) C(3) -2(2) 1_555 1_555 1_555 1_555 yes N(5) C(39) C(16) C(3) -1(1) 1_555 1_555 1_555 1_555 yes N(5) C(39) C(40) N(6) 0(1) 1_555 1_555 1_555 1_555 yes N(5) C(39) C(40) C(15) 177.6(10) 1_555 1_555 1_555 1_555 yes N(6) Mn(1) O(4) C(1) 171.9(9) 1_555 1_555 1_555 1_555 yes N(6) Mn(1) O(5) C(10) 86(1) 1_555 1_555 1_555 1_555 yes N(6) Mn(1) O(6) C(19) 115(1) 1_555 1_555 1_555 1_555 yes N(6) Mn(1) O(7) C(6) -116.5(10) 1_555 1_555 1_555 1_555 yes N(6) Mn(1) N(5) C(11) 176.8(9) 1_555 1_555 1_555 1_555 yes N(6) Mn(1) N(5) C(39) -2.4(7) 1_555 1_555 1_555 1_555 yes N(6) C(5) C(20) C(24) 0(1) 1_555 1_555 1_555 1_555 yes N(6) C(40) C(15) C(24) 2(1) 1_555 1_555 1_555 1_555 yes N(6) C(40) C(39) C(16) -178.2(10) 1_555 1_555 1_555 1_555 yes C(1) C(17) C(10) C(33) 176(2) 1_555 1_555 1_555 1_555 yes C(3) N(4) C(31) C(30) -40(3) 1_555 1_555 1_555 1_555 yes C(3) N(4) C(31) C(36) -167(1) 1_555 1_555 1_555 1_555 yes C(3) N(4) C(31) C(38) 74(2) 1_555 1_555 1_555 1_555 yes C(3) C(16) C(39) C(40) 175(1) 1_555 1_555 1_555 1_555 yes C(5) N(6) C(40) C(15) 0(1) 1_555 1_555 1_555 1_555 yes C(5) N(6) C(40) C(39) 177.9(9) 1_555 1_555 1_555 1_555 yes C(5) C(20) C(24) C(15) 1(2) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(19) C(32) -179(1) 1_555 1_555 1_555 1_555 yes C(10) C(17) C(1) C(21) -175(1) 1_555 1_555 1_555 1_555 yes C(11) N(5) C(39) C(16) 0(1) 1_555 1_555 1_555 1_555 yes C(11) N(5) C(39) C(40) -176.7(9) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(3) C(16) 1(1) 1_555 1_555 1_555 1_555 yes C(12) C(3) N(4) C(31) -24(2) 1_555 1_555 1_555 1_555 yes C(12) C(3) C(16) C(39) 0(1) 1_555 1_555 1_555 1_555 yes C(12) C(11) N(5) C(39) 1(1) 1_555 1_555 1_555 1_555 yes C(15) C(40) C(39) C(16) 0(1) 1_555 1_555 1_555 1_555 yes C(16) C(3) N(4) C(31) 156(1) 1_555 1_555 1_555 1_555 yes C(19) C(7) C(6) C(25) -176(1) 1_555 1_555 1_555 1_555 yes C(20) C(5) N(6) C(40) 0(1) 1_555 1_555 1_555 1_555 yes C(20) C(24) C(15) C(40) -2(1) 1_555 1_555 1_555 1_555 yes C(24) C(15) C(40) C(39) -176(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) O(7) 3.21(2) 1_555 1_455 ? F(1) C(11) 3.29(2) 1_555 1_455 ? F(1) C(24) 3.32(2) 1_555 3_565 ? F(1) C(15) 3.51(2) 1_555 3_565 ? F(1) O(5) 3.53(1) 1_555 1_455 ? F(1) F(12) 3.55(2) 1_555 1_455 ? F(2) F(8) 3.25(2) 1_555 2_555 ? F(2) F(11) 3.46(2) 1_555 2_555 ? F(2) C(7) 3.51(2) 1_555 2_555 ? F(2) C(36) 3.53(2) 1_555 4_465 ? F(3) F(6) 3.08(2) 1_555 1_455 ? F(3) F(10) 3.21(2) 1_555 1_455 ? F(3) C(30) 3.49(3) 1_555 2_545 ? F(3) O(5) 3.52(1) 1_555 1_455 ? F(4) F(4) 2.96(3) 1_555 3_666 ? F(5) F(11) 3.00(2) 1_555 2_655 ? F(6) C(38) 3.38(3) 1_555 2_645 ? F(7) F(10) 3.29(2) 1_555 1_455 ? F(7) C(30) 3.29(2) 1_555 2_545 ? F(7) C(12) 3.49(2) 1_555 2_545 ? F(8) O(4) 3.47(1) 1_555 2_545 ? F(8) C(1) 3.51(2) 1_555 2_545 ? F(8) C(24) 3.55(2) 1_555 4_555 ? F(9) F(10) 3.23(2) 1_555 1_455 ? F(9) F(11) 3.38(2) 1_555 1_455 ? F(9) C(11) 3.45(2) 1_555 2_545 ? F(10) O(6) 3.48(1) 1_555 1_655 ? F(11) O(3) 3.51(2) 1_555 3_665 ? F(12) C(5) 3.31(1) 1_555 1_655 ? F(12) C(15) 3.59(2) 1_555 3_665 ? O(3) C(6) 3.03(2) 1_555 3_665 ? O(3) O(7) 3.06(1) 1_555 3_665 ? O(3) C(5) 3.30(2) 1_555 3_665 ? O(3) C(7) 3.48(2) 1_555 3_665 ? O(3) C(25) 3.51(2) 1_555 3_665 ? O(3) N(6) 3.56(2) 1_555 3_665 ? O(4) C(24) 3.51(2) 1_555 3_565 ? C(16) C(40) 3.53(1) 1_555 3_665 ? C(24) C(40) 3.57(2) 1_555 3_565 ? #------------------------------------------------------------------------------ _publ_contact_author_name 'Sakane, Akira' _publ_contact_author_address ; Graduate School of Pharmaceutical Sciences, Kyushu University Maidashi, Higashi-ku Fukuoka 812-858 Japan ; _publ_contact_author_email ' sakane@yakukaws.phar.kyushu-u.ac.jp ' _publ_contact_author_phone ' +81-92-642-6592 ' _publ_contact_author_fax ' +81-92-642-6590 ' _publ_requested_journal ' Dalton Trans' loop_ _publ_author_name _publ_author_address ' Kumada, Harumi ' ; Graduate School of Pharmaceutical Sciences, Kyushu University Maidashi, Higashi-ku Fukuoka 812-858 Japan ; 'Sakane, Akira ' ; Graduate School of Pharmaceutical Sciences, Kyushu University Maidashi, Higashi-ku Fukuoka 812-858 Japan ; ' Koga, Noboru ' ; Graduate School of Pharmaceutical Sciences, Kyushu University Maidashi, Higashi-ku Fukuoka 812-858 Japan ; ' Iwamura, Hiizu ' ; National Institution for Academic Degrees, 4259 Nagatsuta, Midori Yokohama, 226-0026 japan ; _publ_section_title ; Through-bond Magnetic Interaction between the 2p Spins of the Aminoxyl Radical and the 3d Spin of the Metal Ions in the Complexes of Bis(hexafluoroacetylaceto)-manganese(II) and copper(II) with 4-(N-tert-Butyl-N- oxylamino)-2,2-bipyridine. ; _publ_section_abstract ; Through-bond Magnetic Interaction between the 2p Spins of the Aminoxyl Radical and the 3d Spin of the Metal Ions in the Complexes of Bis(hexafluoroacetylaceto)-manganese(II) and copper(II) with 4-(N-tert-Butyl-N- oxylamino)-2,2-bipyridine. ; _publ_section_acknowledgements ; This work was supported by Grat-in-Aids for COE Research ?Design and Control of Advanced Molecular Assembly Systems?(#08CE2005) and for Scientific Research (B)(#06453035) for the Ministry of Education, Scinece, Sports and Culture, Japan.We thank Prof. Keiji Morokuma of Emoy University for a discussion on the interaction between the spin-polarized 2p orbital and the half-filled metal 3d orbitals. ; _publ_section_references ; Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_exptl_refinement ; The value of _refine_ls_shift/esd_max is greater than 0.2. This may be due to a disorder on the trifluoromethyl groups. ; data_Cu #--------------------------------------------------------------------------- _audit_creation_date 'Thu Sep 9 13:04:18 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #--------------------------------------------------------------------------- _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #--------------------------------------------------------------------------- _chemical_compound_source ? _chemical_name_common ; Complex of Bis(hexafluoroacetylacetonato)copper(II) with 4-(N-tert-Butyl-N-oxylamino)-2,2-bipyridine. ; _chemical_formula_weight 719.95 _chemical_formula_analytical ? _chemical_formula_sum 'C24 H18 Cu F12 N3 O5 ' _chemical_formula_moiety 'C24 H18 Cu F12 N3 O5 ' _chemical_formula_structural ? _chemical_melting_point ? #--------------------------------------------------------------------------- _cell_length_a 8.496(2) _cell_length_b 17.305(3) _cell_length_c 20.100(3) _cell_angle_alpha 90 _cell_angle_beta 99.04(2) _cell_angle_gamma 90 _cell_volume 2918.4(10) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 39.5 _cell_measurement_theta_max 41.8 #--------------------------------------------------------------------------- _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z #--------------------------------------------------------------------------- _exptl_crystal_description 'plate' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.638 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1440.00 _exptl_absorpt_coefficient_mu 2.147 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.510 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #--------------------------------------------------------------------------- _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.48 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 -2 3 1 -1 -4 1 -3 1 _diffrn_reflns_number 4882 _reflns_number_total 4539 _reflns_number_gt 3135 _reflns_threshold_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.049 _diffrn_reflns_av_sigmaI/netI 0.067 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 60.12 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.11872 _diffrn_orient_matrix_UB_12 -0.00109 _diffrn_orient_matrix_UB_13 0.01218 _diffrn_orient_matrix_UB_21 -0.00887 _diffrn_orient_matrix_UB_22 -0.04072 _diffrn_orient_matrix_UB_23 0.03451 _diffrn_orient_matrix_UB_31 0.00566 _diffrn_orient_matrix_UB_32 -0.04098 _diffrn_orient_matrix_UB_33 -0.03462 #--------------------------------------------------------------------------- loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_source 'C' 'C' 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.031 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.049 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.073 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cu' 'Cu' -1.965 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #--------------------------------------------------------------------------- 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_refinement_flags Cu(1) Cu 0.36150(9) 0.03247(4) 0.17016(4) 0.0572(2) Uani 1.00 . F(1) F 0.426(5) 0.276(2) 0.328(2) 0.15(1) Uani 0.50 P F(2) F 0.406(4) 0.293(1) 0.305(2) 0.103(6) Uani 0.50 P F(3) F 0.222(4) 0.286(2) 0.238(2) 0.18(1) Uani 0.50 P F(4) F 0.195(2) 0.268(2) 0.253(2) 0.144(10) Uani 0.50 P F(5) F 0.222(2) 0.207(1) 0.313(1) 0.116(6) Uani 0.50 P F(6) F 0.283(4) 0.188(2) 0.333(2) 0.21(1) Uani 0.50 P F(7) F 0.825(2) 0.2560(6) 0.192(1) 0.103(5) Uani 0.50 P F(8) F 0.805(2) 0.241(2) 0.142(2) 0.27(1) Uani 0.50 P F(9) F 0.858(2) 0.163(1) 0.133(1) 0.106(6) Uani 0.50 P F(10) F 0.897(3) 0.133(1) 0.158(2) 0.151(10) Uani 0.50 P F(11) F 0.900(2) 0.154(1) 0.240(1) 0.153(7) Uani 0.50 P F(12) F 0.889(3) 0.202(3) 0.239(1) 0.22(1) Uani 0.50 P F(13) F 0.579(5) 0.037(3) 0.385(1) 0.30(2) Uani 0.50 P F(14) F 0.628(2) -0.007(2) 0.3785(9) 0.145(7) Uani 0.50 P F(15) F 0.603(3) -0.083(2) 0.3675(8) 0.154(8) Uani 0.50 P F(16) F 0.505(5) -0.108(2) 0.392(2) 0.25(1) Uani 0.50 P F(17) F 0.435(2) -0.044(3) 0.4249(8) 0.154(9) Uani 0.50 P F(18) F 0.436(4) 0.010(2) 0.424(1) 0.21(1) Uani 0.50 P F(19) F -0.129(3) 0.019(2) 0.289(1) 0.14(1) Uani 0.50 P F(20) F -0.094(3) -0.007(2) 0.320(1) 0.14(1) Uani 0.50 P F(21) F -0.077(2) -0.097(1) 0.302(1) 0.120(7) Uani 0.50 P F(22) F -0.091(4) -0.117(1) 0.275(2) 0.17(1) Uani 0.50 P F(23) F -0.165(2) -0.055(2) 0.2098(10) 0.167(9) Uani 0.50 P F(24) F -0.166(2) -0.020(1) 0.217(1) 0.141(8) Uani 0.50 P O(1) O 0.5192(9) -0.2306(3) -0.0585(3) 0.141(3) Uani 1.00 . O(2) O 0.4538(4) -0.0051(2) 0.2599(2) 0.069(1) Uani 1.00 . O(3) O 0.1246(4) -0.0174(2) 0.1940(2) 0.068(1) Uani 1.00 . O(4) O 0.3055(4) 0.1304(2) 0.2098(2) 0.069(1) Uani 1.00 . O(5) O 0.5974(4) 0.0960(2) 0.1555(2) 0.060(1) Uani 1.00 . N(1) N 0.5313(8) -0.2467(3) 0.0051(3) 0.094(2) Uani 1.00 . N(2) N 0.4209(5) -0.0615(2) 0.1231(2) 0.055(1) Uani 1.00 . N(3) N 0.2563(5) 0.0575(2) 0.0763(2) 0.056(1) Uani 1.00 . C(1) C 0.3728(6) -0.0624(3) 0.0562(3) 0.057(2) Uani 1.00 . C(2) C 0.4111(7) -0.1221(3) 0.0156(3) 0.064(2) Uani 1.00 . C(3) C 0.4944(7) -0.1856(3) 0.0459(3) 0.071(2) Uani 1.00 . C(4) C 0.5399(8) -0.1853(3) 0.1157(3) 0.075(2) Uani 1.00 . C(5) C 0.5028(7) -0.1222(3) 0.1520(3) 0.067(2) Uani 1.00 . C(6) C 0.558(2) -0.3258(5) 0.0214(4) 0.127(4) Uani 1.00 . C(7) C 0.562(2) -0.3749(6) -0.0375(6) 0.244(8) Uani 1.00 . C(8) C 0.476(2) -0.3584(6) 0.0697(8) 0.261(9) Uani 1.00 . C(9) C 0.743(3) -0.3201(9) 0.0633(10) 0.267(10) Uani 1.00 . C(10) C 0.2755(6) 0.0056(3) 0.0298(3) 0.055(2) Uani 1.00 . C(11) C 0.2062(7) 0.0142(4) -0.0374(3) 0.068(2) Uani 1.00 . C(12) C 0.1115(8) 0.0771(4) -0.0546(3) 0.079(2) Uani 1.00 . C(13) C 0.0873(7) 0.1295(4) -0.0054(3) 0.079(2) Uani 1.00 . C(14) C 0.1652(7) 0.1190(3) 0.0588(3) 0.067(2) Uani 1.00 . C(15) C 0.499(1) -0.0277(9) 0.3762(4) 0.118(4) Uani 1.00 . C(16) C 0.3830(7) -0.0182(4) 0.3083(3) 0.070(2) Uani 1.00 . C(17) C 0.2214(7) -0.0256(4) 0.3103(3) 0.071(2) Uani 1.00 . C(18) C 0.1078(6) -0.0262(3) 0.2520(3) 0.064(2) Uani 1.00 . C(19) C -0.0666(8) -0.0419(5) 0.2647(4) 0.083(3) Uani 1.00 . C(20) C 0.318(1) 0.2360(5) 0.2812(5) 0.099(3) Uani 1.00 . C(21) C 0.3993(7) 0.1820(3) 0.2368(3) 0.064(2) Uani 1.00 . C(22) C 0.5531(7) 0.1967(3) 0.2306(3) 0.069(2) Uani 1.00 . C(23) C 0.6391(6) 0.1535(3) 0.1895(3) 0.057(2) Uani 1.00 . C(24) C 0.8102(8) 0.1839(5) 0.1868(4) 0.084(3) Uani 1.00 . H(1) H 0.3621 -0.1311 -0.0400 0.1042 Uiso 1.00 . H(2) H 0.5957 -0.2280 0.1379 0.0902 Uiso 1.00 . H(3) H 0.5226 -0.1179 0.2062 0.1042 Uiso 1.00 . H(4) H 0.2356 -0.0257 -0.0784 0.1042 Uiso 1.00 . H(5) H 0.0413 0.0813 -0.0991 0.1042 Uiso 1.00 . H(6) H -0.0052 0.1844 -0.0171 0.1042 Uiso 1.00 . H(7) H 0.1237 0.1493 0.0976 0.1042 Uiso 1.00 . H(8) H 0.8117 -0.2994 0.0346 0.3205 Uiso 1.00 . H(9) H 0.7448 -0.2874 0.1014 0.3205 Uiso 1.00 . H(10) H 0.7794 -0.3702 0.0778 0.3205 Uiso 1.00 . H(11) H 0.4833 -0.3251 0.1076 0.3129 Uiso 1.00 . H(12) H 0.5209 -0.4072 0.0833 0.3129 Uiso 1.00 . H(13) H 0.3668 -0.3650 0.0507 0.3129 Uiso 1.00 . H(14) H 0.5747 -0.4273 -0.0236 0.2930 Uiso 1.00 . H(15) H 0.4646 -0.3694 -0.0677 0.2930 Uiso 1.00 . H(16) H 0.6483 -0.3600 -0.0594 0.2930 Uiso 1.00 . H(17) H 0.6055 0.2386 0.2555 0.0826 Uiso 1.00 . H(18) H 0.1992 -0.0338 0.3652 0.1042 Uiso 1.00 . 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 Cu(1) 0.0613(5) 0.0620(5) 0.0516(5) -0.0080(4) 0.0190(3) -0.0083(3) F(1) 0.15(2) 0.20(3) 0.12(2) -0.03(2) 0.06(1) -0.09(2) F(2) 0.098(9) 0.089(7) 0.13(2) -0.022(7) 0.04(1) -0.07(1) F(3) 0.24(3) 0.10(1) 0.21(2) 0.07(2) 0.11(2) 0.01(1) F(4) 0.078(8) 0.14(2) 0.21(3) 0.03(1) 0.03(1) -0.08(2) F(5) 0.129(9) 0.09(1) 0.15(2) -0.016(9) 0.100(9) -0.04(1) F(6) 0.36(4) 0.14(2) 0.17(2) 0.01(2) 0.20(3) -0.02(1) F(7) 0.098(8) 0.057(6) 0.17(1) -0.030(5) 0.069(10) -0.021(8) F(8) 0.11(1) 0.32(4) 0.37(3) -0.03(2) 0.07(2) 0.23(3) F(9) 0.07(1) 0.14(2) 0.12(1) -0.028(9) 0.057(8) -0.05(1) F(10) 0.08(1) 0.14(2) 0.26(3) -0.008(9) 0.08(1) -0.04(2) F(11) 0.075(8) 0.15(1) 0.21(2) -0.021(7) -0.07(1) 0.04(1) F(12) 0.11(1) 0.41(5) 0.15(2) -0.16(2) 0.05(1) -0.14(3) F(13) 0.26(3) 0.52(6) 0.12(2) -0.24(4) -0.01(2) -0.11(2) F(14) 0.067(7) 0.29(3) 0.077(9) -0.05(1) -0.005(5) 0.04(2) F(15) 0.11(1) 0.22(3) 0.13(1) 0.03(1) 0.002(9) 0.05(1) F(16) 0.26(3) 0.20(2) 0.25(3) -0.05(2) -0.12(2) 0.12(2) F(17) 0.095(8) 0.31(3) 0.055(9) -0.02(1) 0.013(6) 0.06(2) F(18) 0.21(2) 0.34(4) 0.07(1) 0.04(2) -0.02(1) -0.08(2) F(19) 0.10(1) 0.18(2) 0.16(3) 0.01(1) 0.06(2) -0.05(2) F(20) 0.09(1) 0.23(4) 0.11(1) -0.02(1) 0.05(1) -0.05(1) F(21) 0.086(7) 0.13(2) 0.14(1) -0.04(1) 0.028(8) 0.07(2) F(22) 0.15(2) 0.092(9) 0.30(4) -0.051(9) 0.10(2) -0.03(1) F(23) 0.10(1) 0.33(3) 0.08(1) -0.12(2) 0.032(9) -0.03(2) F(24) 0.052(7) 0.20(2) 0.16(2) 0.007(9) -0.013(7) 0.08(2) O(1) 0.239(7) 0.115(4) 0.075(3) 0.062(5) 0.040(4) -0.002(3) O(2) 0.066(2) 0.092(3) 0.050(2) -0.012(2) 0.015(2) -0.007(2) O(3) 0.068(2) 0.085(3) 0.056(2) -0.018(2) 0.020(2) 0.000(2) O(4) 0.062(2) 0.069(2) 0.080(3) -0.007(2) 0.027(2) -0.021(2) O(5) 0.059(2) 0.064(2) 0.061(2) -0.005(2) 0.021(2) -0.010(2) N(1) 0.147(5) 0.079(4) 0.065(3) 0.017(4) 0.043(3) -0.002(3) N(2) 0.063(3) 0.056(3) 0.049(2) -0.008(2) 0.017(2) -0.005(2) N(3) 0.056(2) 0.057(3) 0.059(3) -0.007(2) 0.025(2) -0.005(2) C(1) 0.065(3) 0.055(3) 0.052(3) -0.017(3) 0.019(2) -0.004(2) C(2) 0.072(3) 0.061(3) 0.060(3) -0.005(3) 0.018(3) -0.006(3) C(3) 0.090(4) 0.064(4) 0.064(4) -0.004(3) 0.030(3) -0.013(3) C(4) 0.099(5) 0.057(3) 0.072(4) 0.008(3) 0.023(3) 0.008(3) C(5) 0.092(4) 0.058(3) 0.054(3) -0.002(3) 0.023(3) -0.001(3) C(6) 0.24(1) 0.074(5) 0.083(5) 0.031(6) 0.068(6) 0.006(4) C(7) 0.52(3) 0.097(8) 0.139(10) 0.06(1) 0.12(1) -0.027(7) C(8) 0.49(3) 0.074(7) 0.29(2) -0.02(1) 0.29(2) -0.012(8) C(9) 0.35(2) 0.18(1) 0.27(2) 0.12(2) 0.05(2) 0.03(1) C(10) 0.051(3) 0.062(3) 0.055(3) -0.012(2) 0.015(2) 0.003(2) C(11) 0.074(4) 0.076(4) 0.056(3) -0.009(3) 0.016(3) 0.000(3) C(12) 0.078(4) 0.089(5) 0.067(4) 0.000(4) 0.006(3) 0.013(3) C(13) 0.071(4) 0.084(5) 0.083(4) 0.004(3) 0.019(3) 0.009(3) C(14) 0.065(3) 0.069(4) 0.073(4) 0.000(3) 0.025(3) 0.000(3) C(15) 0.090(7) 0.21(1) 0.056(5) -0.029(8) 0.014(4) 0.001(6) C(16) 0.072(4) 0.090(4) 0.049(3) -0.009(3) 0.015(3) -0.001(3) C(17) 0.068(4) 0.089(4) 0.056(3) -0.017(3) 0.015(3) 0.002(3) C(18) 0.063(3) 0.058(3) 0.076(4) -0.005(3) 0.027(3) 0.004(3) C(19) 0.067(4) 0.100(6) 0.087(5) -0.005(4) 0.032(4) 0.010(5) C(20) 0.098(6) 0.091(6) 0.119(7) -0.014(5) 0.054(6) -0.043(5) C(21) 0.070(4) 0.062(3) 0.064(3) -0.006(3) 0.025(3) -0.011(3) C(22) 0.066(4) 0.067(4) 0.076(4) -0.012(3) 0.018(3) -0.019(3) C(23) 0.051(3) 0.062(3) 0.061(3) -0.005(2) 0.018(2) 0.000(3) C(24) 0.067(4) 0.086(5) 0.102(6) -0.010(4) 0.026(4) -0.019(5) #--------------------------------------------------------------------------- _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3135 _refine_ls_number_parameters 514 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0563 _refine_ls_R_factor_gt 0.0563 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0832 _refine_ls_wR_factor_gt 0.0832 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.924 _refine_ls_shift/su_max 0.8150 _refine_ls_shift/su_mean 0.1250 _refine_diff_density_min -0.36 _refine_diff_density_max 0.43 #--------------------------------------------------------------------------- _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu(1) O(2) 1.962(4) 1_555 1_555 yes Cu(1) O(3) 2.308(4) 1_555 1_555 yes Cu(1) O(4) 1.962(4) 1_555 1_555 yes Cu(1) O(5) 2.345(3) 1_555 1_555 yes Cu(1) N(2) 1.985(4) 1_555 1_555 yes Cu(1) N(3) 2.003(4) 1_555 1_555 yes F(1) F(2) 0.55(7) 1_555 1_555 yes F(1) C(20) 1.39(3) 1_555 1_555 yes F(2) C(20) 1.28(3) 1_555 1_555 yes F(3) F(4) 0.52(6) 1_555 1_555 yes F(3) C(20) 1.39(4) 1_555 1_555 yes F(4) F(5) 1.59(5) 1_555 1_555 yes F(4) C(20) 1.24(3) 1_555 1_555 yes F(5) F(6) 0.68(5) 1_555 1_555 yes F(5) C(20) 1.22(2) 1_555 1_555 yes F(6) C(20) 1.40(3) 1_555 1_555 yes F(7) F(8) 1.03(4) 1_555 1_555 yes F(7) F(12) 1.38(4) 1_555 1_555 yes F(7) C(24) 1.26(1) 1_555 1_555 yes F(8) F(9) 1.44(4) 1_555 1_555 yes F(8) C(24) 1.33(2) 1_555 1_555 yes F(9) F(10) 0.76(3) 1_555 1_555 yes F(9) C(24) 1.27(2) 1_555 1_555 yes F(10) F(11) 1.68(3) 1_555 1_555 yes F(10) C(24) 1.33(2) 1_555 1_555 yes F(11) F(12) 0.83(5) 1_555 1_555 yes F(11) C(24) 1.32(2) 1_555 1_555 yes F(12) C(24) 1.20(2) 1_555 1_555 yes F(13) F(14) 0.88(5) 1_555 1_555 yes F(13) F(18) 1.62(4) 1_555 1_555 yes F(13) C(15) 1.31(4) 1_555 1_555 yes F(14) F(15) 1.35(3) 1_555 1_555 yes F(14) C(15) 1.15(2) 1_555 1_555 yes F(15) F(16) 1.12(3) 1_555 1_555 yes F(15) C(15) 1.33(3) 1_555 1_555 yes F(16) F(17) 1.47(4) 1_555 1_555 yes F(16) C(15) 1.43(3) 1_555 1_555 yes F(17) F(18) 0.93(4) 1_555 1_555 yes F(17) C(15) 1.23(2) 1_555 1_555 yes F(18) C(15) 1.34(2) 1_555 1_555 yes F(19) F(20) 0.77(3) 1_555 1_555 yes F(19) F(24) 1.59(4) 1_555 1_555 yes F(19) C(19) 1.31(3) 1_555 1_555 yes F(20) F(21) 1.61(4) 1_555 1_555 yes F(20) C(19) 1.32(3) 1_555 1_555 yes F(21) F(22) 0.65(4) 1_555 1_555 yes F(21) C(19) 1.23(2) 1_555 1_555 yes F(22) F(23) 1.73(4) 1_555 1_555 yes F(22) C(19) 1.33(3) 1_555 1_555 yes F(23) F(24) 0.62(5) 1_555 1_555 yes F(23) C(19) 1.29(2) 1_555 1_555 yes F(24) C(19) 1.24(2) 1_555 1_555 yes O(1) N(1) 1.295(7) 1_555 1_555 yes O(2) C(16) 1.242(6) 1_555 1_555 yes O(3) C(18) 1.207(6) 1_555 1_555 yes O(4) C(21) 1.262(6) 1_555 1_555 yes O(5) C(23) 1.226(6) 1_555 1_555 yes N(1) C(3) 1.403(7) 1_555 1_555 yes N(1) C(6) 1.418(9) 1_555 1_555 yes N(2) C(1) 1.343(6) 1_555 1_555 yes N(2) C(5) 1.340(7) 1_555 1_555 yes N(3) C(10) 1.325(6) 1_555 1_555 yes N(3) C(14) 1.331(7) 1_555 1_555 yes C(1) C(2) 1.387(7) 1_555 1_555 yes C(1) C(10) 1.487(8) 1_555 1_555 yes C(2) C(3) 1.394(8) 1_555 1_555 yes C(2) H(1) 1.140 1_555 1_555 no C(3) C(4) 1.395(8) 1_555 1_555 yes C(4) C(5) 1.377(8) 1_555 1_555 yes C(4) H(2) 0.940 1_555 1_555 no C(5) H(3) 1.078 1_555 1_555 no C(6) C(7) 1.46(1) 1_555 1_555 yes C(6) C(8) 1.40(1) 1_555 1_555 yes C(6) C(9) 1.66(2) 1_555 1_555 yes C(7) H(14) 0.926 1_555 1_555 no C(7) H(15) 0.934 1_555 1_555 no C(7) H(16) 0.986 1_555 1_555 no C(8) H(11) 0.908 1_555 1_555 no C(8) H(12) 0.927 1_555 1_555 no C(8) H(13) 1.046 1_555 1_555 no C(9) H(8) 0.923 1_555 1_555 no C(9) H(9) 0.863 1_555 1_555 no C(9) H(10) 0.969 1_555 1_555 no C(10) C(11) 1.393(7) 1_555 1_555 yes C(11) C(12) 1.366(9) 1_555 1_555 yes C(11) H(4) 1.132 1_555 1_555 no C(12) C(13) 1.380(9) 1_555 1_555 yes C(12) H(5) 0.997 1_555 1_555 no C(13) C(14) 1.367(8) 1_555 1_555 yes C(13) H(6) 1.233 1_555 1_555 no C(14) H(7) 1.044 1_555 1_555 no C(15) C(16) 1.562(10) 1_555 1_555 yes C(16) C(17) 1.385(8) 1_555 1_555 yes C(17) C(18) 1.395(8) 1_555 1_555 yes C(17) H(18) 1.158 1_555 1_555 no C(18) C(19) 1.566(8) 1_555 1_555 yes C(20) C(21) 1.528(8) 1_555 1_555 yes C(21) C(22) 1.356(7) 1_555 1_555 yes C(22) C(23) 1.403(7) 1_555 1_555 yes C(22) H(17) 0.945 1_555 1_555 no C(23) C(24) 1.554(8) 1_555 1_555 yes #--------------------------------------------------------------------------- loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(2) Cu(1) O(3) 85.5(1) 1_555 1_555 1_555 yes O(2) Cu(1) O(4) 90.0(2) 1_555 1_555 1_555 yes O(2) Cu(1) O(5) 92.6(1) 1_555 1_555 1_555 yes O(2) Cu(1) N(2) 94.1(2) 1_555 1_555 1_555 yes O(2) Cu(1) N(3) 172.8(2) 1_555 1_555 1_555 yes O(3) Cu(1) O(4) 87.9(1) 1_555 1_555 1_555 yes O(3) Cu(1) O(5) 172.6(1) 1_555 1_555 1_555 yes O(3) Cu(1) N(2) 95.1(2) 1_555 1_555 1_555 yes O(3) Cu(1) N(3) 90.1(1) 1_555 1_555 1_555 yes O(4) Cu(1) O(5) 85.0(1) 1_555 1_555 1_555 yes O(4) Cu(1) N(2) 175.1(2) 1_555 1_555 1_555 yes O(4) Cu(1) N(3) 95.4(2) 1_555 1_555 1_555 yes O(5) Cu(1) N(2) 92.2(1) 1_555 1_555 1_555 yes O(5) Cu(1) N(3) 92.5(1) 1_555 1_555 1_555 yes N(2) Cu(1) N(3) 80.7(2) 1_555 1_555 1_555 yes F(2) F(1) C(20) 66(5) 1_555 1_555 1_555 yes F(1) F(2) C(20) 89(5) 1_555 1_555 1_555 yes F(4) F(3) C(20) 62(5) 1_555 1_555 1_555 yes F(3) F(4) F(5) 145(6) 1_555 1_555 1_555 yes F(3) F(4) C(20) 96(5) 1_555 1_555 1_555 yes F(5) F(4) C(20) 49(1) 1_555 1_555 1_555 yes F(4) F(5) F(6) 140(4) 1_555 1_555 1_555 yes F(4) F(5) C(20) 50(1) 1_555 1_555 1_555 yes F(6) F(5) C(20) 90(3) 1_555 1_555 1_555 yes F(5) F(6) C(20) 60(3) 1_555 1_555 1_555 yes F(8) F(7) F(12) 119(2) 1_555 1_555 1_555 yes F(8) F(7) C(24) 70(1) 1_555 1_555 1_555 yes F(12) F(7) C(24) 53(1) 1_555 1_555 1_555 yes F(7) F(8) F(9) 110(2) 1_555 1_555 1_555 yes F(7) F(8) C(24) 62(1) 1_555 1_555 1_555 yes F(9) F(8) C(24) 54(1) 1_555 1_555 1_555 yes F(8) F(9) F(10) 131(3) 1_555 1_555 1_555 yes F(8) F(9) C(24) 58(1) 1_555 1_555 1_555 yes F(10) F(9) C(24) 77(2) 1_555 1_555 1_555 yes F(9) F(10) F(11) 116(3) 1_555 1_555 1_555 yes F(9) F(10) C(24) 68(2) 1_555 1_555 1_555 yes F(11) F(10) C(24) 50(1) 1_555 1_555 1_555 yes F(10) F(11) F(12) 101(3) 1_555 1_555 1_555 yes F(10) F(11) C(24) 51.0(10) 1_555 1_555 1_555 yes F(12) F(11) C(24) 63(2) 1_555 1_555 1_555 yes F(7) F(12) F(11) 135(2) 1_555 1_555 1_555 yes F(7) F(12) C(24) 57(1) 1_555 1_555 1_555 yes F(11) F(12) C(24) 78(2) 1_555 1_555 1_555 yes F(14) F(13) F(18) 102(3) 1_555 1_555 1_555 yes F(14) F(13) C(15) 59(2) 1_555 1_555 1_555 yes F(18) F(13) C(15) 53(1) 1_555 1_555 1_555 yes F(13) F(14) F(15) 143(3) 1_555 1_555 1_555 yes F(13) F(14) C(15) 79(2) 1_555 1_555 1_555 yes F(15) F(14) C(15) 63(1) 1_555 1_555 1_555 yes F(14) F(15) F(16) 114(3) 1_555 1_555 1_555 yes F(14) F(15) C(15) 50(1) 1_555 1_555 1_555 yes F(16) F(15) C(15) 70(2) 1_555 1_555 1_555 yes F(15) F(16) F(17) 106(2) 1_555 1_555 1_555 yes F(15) F(16) C(15) 61(1) 1_555 1_555 1_555 yes F(17) F(16) C(15) 49(1) 1_555 1_555 1_555 yes F(16) F(17) F(18) 138(2) 1_555 1_555 1_555 yes F(16) F(17) C(15) 63(1) 1_555 1_555 1_555 yes F(18) F(17) C(15) 75(2) 1_555 1_555 1_555 yes F(13) F(18) F(17) 108(3) 1_555 1_555 1_555 yes F(13) F(18) C(15) 51(1) 1_555 1_555 1_555 yes F(17) F(18) C(15) 62(1) 1_555 1_555 1_555 yes F(20) F(19) F(24) 119(6) 1_555 1_555 1_555 yes F(20) F(19) C(19) 73(4) 1_555 1_555 1_555 yes F(24) F(19) C(19) 49(1) 1_555 1_555 1_555 yes F(19) F(20) F(21) 114(5) 1_555 1_555 1_555 yes F(19) F(20) C(19) 72(4) 1_555 1_555 1_555 yes F(21) F(20) C(19) 48(1) 1_555 1_555 1_555 yes F(20) F(21) F(22) 133(4) 1_555 1_555 1_555 yes F(20) F(21) C(19) 53(1) 1_555 1_555 1_555 yes F(22) F(21) C(19) 84(3) 1_555 1_555 1_555 yes F(21) F(22) F(23) 108(4) 1_555 1_555 1_555 yes F(21) F(22) C(19) 66(2) 1_555 1_555 1_555 yes F(23) F(22) C(19) 48(1) 1_555 1_555 1_555 yes F(22) F(23) F(24) 116(3) 1_555 1_555 1_555 yes F(22) F(23) C(19) 49(1) 1_555 1_555 1_555 yes F(24) F(23) C(19) 70(3) 1_555 1_555 1_555 yes F(19) F(24) F(23) 127(3) 1_555 1_555 1_555 yes F(19) F(24) C(19) 53(1) 1_555 1_555 1_555 yes F(23) F(24) C(19) 81(2) 1_555 1_555 1_555 yes Cu(1) O(2) C(16) 127.5(4) 1_555 1_555 1_555 yes Cu(1) O(3) C(18) 119.1(4) 1_555 1_555 1_555 yes Cu(1) O(4) C(21) 127.5(3) 1_555 1_555 1_555 yes Cu(1) O(5) C(23) 119.2(3) 1_555 1_555 1_555 yes O(1) N(1) C(3) 115.2(5) 1_555 1_555 1_555 yes O(1) N(1) C(6) 114.8(6) 1_555 1_555 1_555 yes C(3) N(1) C(6) 129.3(6) 1_555 1_555 1_555 yes Cu(1) N(2) C(1) 115.2(4) 1_555 1_555 1_555 yes Cu(1) N(2) C(5) 126.1(3) 1_555 1_555 1_555 yes C(1) N(2) C(5) 118.7(4) 1_555 1_555 1_555 yes Cu(1) N(3) C(10) 115.6(4) 1_555 1_555 1_555 yes Cu(1) N(3) C(14) 125.2(4) 1_555 1_555 1_555 yes C(10) N(3) C(14) 119.1(5) 1_555 1_555 1_555 yes N(2) C(1) C(2) 122.4(5) 1_555 1_555 1_555 yes N(2) C(1) C(10) 114.4(5) 1_555 1_555 1_555 yes C(2) C(1) C(10) 123.3(5) 1_555 1_555 1_555 yes C(1) C(2) C(3) 118.7(5) 1_555 1_555 1_555 yes C(1) C(2) H(1) 126.5(5) 1_555 1_555 1_555 no C(3) C(2) H(1) 113.8(5) 1_555 1_555 1_555 no N(1) C(3) C(2) 118.8(5) 1_555 1_555 1_555 yes N(1) C(3) C(4) 122.6(6) 1_555 1_555 1_555 yes C(2) C(3) C(4) 118.5(5) 1_555 1_555 1_555 yes C(3) C(4) C(5) 119.0(5) 1_555 1_555 1_555 yes C(3) C(4) H(2) 120.9(6) 1_555 1_555 1_555 no C(5) C(4) H(2) 120.1(6) 1_555 1_555 1_555 no N(2) C(5) C(4) 122.7(5) 1_555 1_555 1_555 yes N(2) C(5) H(3) 111.8(5) 1_555 1_555 1_555 no C(4) C(5) H(3) 125.2(6) 1_555 1_555 1_555 no N(1) C(6) C(7) 113.4(8) 1_555 1_555 1_555 yes N(1) C(6) C(8) 117.9(9) 1_555 1_555 1_555 yes N(1) C(6) C(9) 99.6(9) 1_555 1_555 1_555 yes C(7) C(6) C(8) 113(1) 1_555 1_555 1_555 yes C(7) C(6) C(9) 107(1) 1_555 1_555 1_555 yes C(8) C(6) C(9) 102(1) 1_555 1_555 1_555 yes C(6) C(7) H(14) 110(1) 1_555 1_555 1_555 no C(6) C(7) H(15) 111(1) 1_555 1_555 1_555 no C(6) C(7) H(16) 105(1) 1_555 1_555 1_555 no H(14) C(7) H(15) 113(1) 1_555 1_555 1_555 no H(14) C(7) H(16) 108(1) 1_555 1_555 1_555 no H(15) C(7) H(16) 107(1) 1_555 1_555 1_555 no C(6) C(8) H(11) 113(1) 1_555 1_555 1_555 no C(6) C(8) H(12) 112(1) 1_555 1_555 1_555 no C(6) C(8) H(13) 106(1) 1_555 1_555 1_555 no H(11) C(8) H(12) 115(1) 1_555 1_555 1_555 no H(11) C(8) H(13) 104(1) 1_555 1_555 1_555 no H(12) C(8) H(13) 103(1) 1_555 1_555 1_555 no C(6) C(9) H(8) 102(1) 1_555 1_555 1_555 no C(6) C(9) H(9) 105(1) 1_555 1_555 1_555 no C(6) C(9) H(10) 100(1) 1_555 1_555 1_555 no H(8) C(9) H(9) 120(2) 1_555 1_555 1_555 no H(8) C(9) H(10) 110(1) 1_555 1_555 1_555 no H(9) C(9) H(10) 115(1) 1_555 1_555 1_555 no N(3) C(10) C(1) 114.0(4) 1_555 1_555 1_555 yes N(3) C(10) C(11) 122.1(5) 1_555 1_555 1_555 yes C(1) C(10) C(11) 123.8(5) 1_555 1_555 1_555 yes C(10) C(11) C(12) 118.2(6) 1_555 1_555 1_555 yes C(10) C(11) H(4) 122.2(6) 1_555 1_555 1_555 no C(12) C(11) H(4) 119.3(5) 1_555 1_555 1_555 no C(11) C(12) C(13) 119.3(6) 1_555 1_555 1_555 yes C(11) C(12) H(5) 122.1(7) 1_555 1_555 1_555 no C(13) C(12) H(5) 117.4(7) 1_555 1_555 1_555 no C(12) C(13) C(14) 119.0(6) 1_555 1_555 1_555 yes C(12) C(13) H(6) 122.2(6) 1_555 1_555 1_555 no C(14) C(13) H(6) 118.8(6) 1_555 1_555 1_555 no N(3) C(14) C(13) 122.0(6) 1_555 1_555 1_555 yes N(3) C(14) H(7) 117.0(5) 1_555 1_555 1_555 no C(13) C(14) H(7) 117.9(6) 1_555 1_555 1_555 no F(13) C(15) F(14) 41(2) 1_555 1_555 1_555 yes F(13) C(15) F(15) 106(2) 1_555 1_555 1_555 yes F(13) C(15) F(16) 144(2) 1_555 1_555 1_555 yes F(13) C(15) F(17) 112(1) 1_555 1_555 1_555 yes F(13) C(15) F(18) 75(1) 1_555 1_555 1_555 yes F(13) C(15) C(16) 105(1) 1_555 1_555 1_555 yes F(14) C(15) F(15) 65(1) 1_555 1_555 1_555 yes F(14) C(15) F(16) 107(2) 1_555 1_555 1_555 yes F(14) C(15) F(17) 125(1) 1_555 1_555 1_555 yes F(14) C(15) F(18) 107(2) 1_555 1_555 1_555 yes F(14) C(15) C(16) 117(1) 1_555 1_555 1_555 yes F(15) C(15) F(16) 47(1) 1_555 1_555 1_555 yes F(15) C(15) F(17) 109(1) 1_555 1_555 1_555 yes F(15) C(15) F(18) 142(1) 1_555 1_555 1_555 yes F(15) C(15) C(16) 107(1) 1_555 1_555 1_555 yes F(16) C(15) F(17) 66(1) 1_555 1_555 1_555 yes F(16) C(15) F(18) 108(1) 1_555 1_555 1_555 yes F(16) C(15) C(16) 106(1) 1_555 1_555 1_555 yes F(17) C(15) F(18) 42(1) 1_555 1_555 1_555 yes F(17) C(15) C(16) 115(1) 1_555 1_555 1_555 yes F(18) C(15) C(16) 108(1) 1_555 1_555 1_555 yes O(2) C(16) C(15) 112.7(6) 1_555 1_555 1_555 yes O(2) C(16) C(17) 130.0(5) 1_555 1_555 1_555 yes C(15) C(16) C(17) 117.3(6) 1_555 1_555 1_555 yes C(16) C(17) C(18) 122.3(5) 1_555 1_555 1_555 yes C(16) C(17) H(18) 110.4(5) 1_555 1_555 1_555 no C(18) C(17) H(18) 127.2(5) 1_555 1_555 1_555 no O(3) C(18) C(17) 129.7(5) 1_555 1_555 1_555 yes O(3) C(18) C(19) 115.9(6) 1_555 1_555 1_555 yes C(17) C(18) C(19) 114.4(5) 1_555 1_555 1_555 yes F(19) C(19) F(20) 34(1) 1_555 1_555 1_555 yes F(19) C(19) F(21) 108(1) 1_555 1_555 1_555 yes F(19) C(19) F(22) 129(1) 1_555 1_555 1_555 yes F(19) C(19) F(23) 102(1) 1_555 1_555 1_555 yes F(19) C(19) F(24) 77(1) 1_555 1_555 1_555 yes F(19) C(19) C(18) 112(1) 1_555 1_555 1_555 yes F(20) C(19) F(21) 78(1) 1_555 1_555 1_555 yes F(20) C(19) F(22) 105(1) 1_555 1_555 1_555 yes F(20) C(19) F(23) 128(1) 1_555 1_555 1_555 yes F(20) C(19) F(24) 108(1) 1_555 1_555 1_555 yes F(20) C(19) C(18) 110(1) 1_555 1_555 1_555 yes F(21) C(19) F(22) 29(1) 1_555 1_555 1_555 yes F(21) C(19) F(23) 106(1) 1_555 1_555 1_555 yes F(21) C(19) F(24) 127(1) 1_555 1_555 1_555 yes F(21) C(19) C(18) 113(1) 1_555 1_555 1_555 yes F(22) C(19) F(23) 82(1) 1_555 1_555 1_555 yes F(22) C(19) F(24) 108(1) 1_555 1_555 1_555 yes F(22) C(19) C(18) 111(1) 1_555 1_555 1_555 yes F(23) C(19) F(24) 28(2) 1_555 1_555 1_555 yes F(23) C(19) C(18) 113.1(10) 1_555 1_555 1_555 yes F(24) C(19) C(18) 111(1) 1_555 1_555 1_555 yes F(1) C(20) F(2) 23(2) 1_555 1_555 1_555 yes F(1) C(20) F(3) 111(2) 1_555 1_555 1_555 yes F(1) C(20) F(4) 120(2) 1_555 1_555 1_555 yes F(1) C(20) F(5) 105(2) 1_555 1_555 1_555 yes F(1) C(20) F(6) 88(2) 1_555 1_555 1_555 yes F(1) C(20) C(21) 113(1) 1_555 1_555 1_555 yes F(2) C(20) F(3) 90(2) 1_555 1_555 1_555 yes F(2) C(20) F(4) 103(2) 1_555 1_555 1_555 yes F(2) C(20) F(5) 121(1) 1_555 1_555 1_555 yes F(2) C(20) F(6) 110(2) 1_555 1_555 1_555 yes F(2) C(20) C(21) 113(1) 1_555 1_555 1_555 yes F(3) C(20) F(4) 21(2) 1_555 1_555 1_555 yes F(3) C(20) F(5) 101(1) 1_555 1_555 1_555 yes F(3) C(20) F(6) 130(1) 1_555 1_555 1_555 yes F(3) C(20) C(21) 107(1) 1_555 1_555 1_555 yes F(4) C(20) F(5) 80(2) 1_555 1_555 1_555 yes F(4) C(20) F(6) 109(2) 1_555 1_555 1_555 yes F(4) C(20) C(21) 115(1) 1_555 1_555 1_555 yes F(5) C(20) F(6) 29(2) 1_555 1_555 1_555 yes F(5) C(20) C(21) 116(1) 1_555 1_555 1_555 yes F(6) C(20) C(21) 104(1) 1_555 1_555 1_555 yes O(4) C(21) C(20) 111.9(5) 1_555 1_555 1_555 yes O(4) C(21) C(22) 130.2(5) 1_555 1_555 1_555 yes C(20) C(21) C(22) 117.9(6) 1_555 1_555 1_555 yes C(21) C(22) C(23) 123.6(5) 1_555 1_555 1_555 yes C(21) C(22) H(17) 118.5(5) 1_555 1_555 1_555 no C(23) C(22) H(17) 117.9(5) 1_555 1_555 1_555 no O(5) C(23) C(22) 129.0(5) 1_555 1_555 1_555 yes O(5) C(23) C(24) 116.4(5) 1_555 1_555 1_555 yes C(22) C(23) C(24) 114.6(5) 1_555 1_555 1_555 yes F(7) C(24) F(8) 46(1) 1_555 1_555 1_555 yes F(7) C(24) F(9) 108(1) 1_555 1_555 1_555 yes F(7) C(24) F(10) 128(1) 1_555 1_555 1_555 yes F(7) C(24) F(11) 106(1) 1_555 1_555 1_555 yes F(7) C(24) F(12) 68(2) 1_555 1_555 1_555 yes F(7) C(24) C(23) 114.7(8) 1_555 1_555 1_555 yes F(8) C(24) F(9) 67(1) 1_555 1_555 1_555 yes F(8) C(24) F(10) 99(1) 1_555 1_555 1_555 yes F(8) C(24) F(11) 142(1) 1_555 1_555 1_555 yes F(8) C(24) F(12) 110(1) 1_555 1_555 1_555 yes F(8) C(24) C(23) 109(1) 1_555 1_555 1_555 yes F(9) C(24) F(10) 33(1) 1_555 1_555 1_555 yes F(9) C(24) F(11) 111(1) 1_555 1_555 1_555 yes F(9) C(24) F(12) 127(1) 1_555 1_555 1_555 yes F(9) C(24) C(23) 111(1) 1_555 1_555 1_555 yes F(10) C(24) F(11) 78(1) 1_555 1_555 1_555 yes F(10) C(24) F(12) 106(1) 1_555 1_555 1_555 yes F(10) C(24) C(23) 112(1) 1_555 1_555 1_555 yes F(11) C(24) F(12) 38(2) 1_555 1_555 1_555 yes F(11) C(24) C(23) 105(1) 1_555 1_555 1_555 yes F(12) C(24) C(23) 117(1) 1_555 1_555 1_555 yes #--------------------------------------------------------------------------- loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu(1) O(2) C(16) C(15) -165.8(7) 1_555 1_555 1_555 1_555 yes Cu(1) O(2) C(16) C(17) 14.3(10) 1_555 1_555 1_555 1_555 yes Cu(1) O(3) C(18) C(17) -14.5(9) 1_555 1_555 1_555 1_555 yes Cu(1) O(3) C(18) C(19) 166.5(4) 1_555 1_555 1_555 1_555 yes Cu(1) O(4) C(21) C(20) -161.5(5) 1_555 1_555 1_555 1_555 yes Cu(1) O(4) C(21) C(22) 20.5(9) 1_555 1_555 1_555 1_555 yes Cu(1) O(5) C(23) C(22) -11.2(8) 1_555 1_555 1_555 1_555 yes Cu(1) O(5) C(23) C(24) 169.3(4) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(1) C(2) 176.9(4) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(1) C(10) -3.2(5) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(5) C(4) -179.8(4) 1_555 1_555 1_555 1_555 yes Cu(1) N(3) C(10) C(1) 0.0(5) 1_555 1_555 1_555 1_555 yes Cu(1) N(3) C(10) C(11) 178.5(4) 1_555 1_555 1_555 1_555 yes Cu(1) N(3) C(14) C(13) -175.0(4) 1_555 1_555 1_555 1_555 yes F(1) F(2) C(20) F(3) 156(7) 1_555 1_555 1_555 1_555 yes F(1) F(2) C(20) F(4) 139(7) 1_555 1_555 1_555 1_555 yes F(1) F(2) C(20) F(5) 52(7) 1_555 1_555 1_555 1_555 yes F(1) F(2) C(20) F(6) 21(7) 1_555 1_555 1_555 1_555 yes F(1) F(2) C(20) C(21) -94(7) 1_555 1_555 1_555 1_555 yes F(1) C(20) F(3) F(4) -118(6) 1_555 1_555 1_555 1_555 yes F(1) C(20) F(4) F(3) 71(7) 1_555 1_555 1_555 1_555 yes F(1) C(20) F(4) F(5) -102(2) 1_555 1_555 1_555 1_555 yes F(1) C(20) F(5) F(4) 119(2) 1_555 1_555 1_555 1_555 yes F(1) C(20) F(5) F(6) -56(4) 1_555 1_555 1_555 1_555 yes F(1) C(20) F(6) F(5) 126(4) 1_555 1_555 1_555 1_555 yes F(1) C(20) C(21) O(4) 159(1) 1_555 1_555 1_555 1_555 yes F(1) C(20) C(21) C(22) -21(2) 1_555 1_555 1_555 1_555 yes F(2) F(1) C(20) F(3) -25(7) 1_555 1_555 1_555 1_555 yes F(2) F(1) C(20) F(4) -47(8) 1_555 1_555 1_555 1_555 yes F(2) F(1) C(20) F(5) -135(6) 1_555 1_555 1_555 1_555 yes F(2) F(1) C(20) F(6) -159(7) 1_555 1_555 1_555 1_555 yes F(2) F(1) C(20) C(21) 95(7) 1_555 1_555 1_555 1_555 yes F(2) C(20) F(3) F(4) -128(6) 1_555 1_555 1_555 1_555 yes F(2) C(20) F(4) F(3) 53(7) 1_555 1_555 1_555 1_555 yes F(2) C(20) F(4) F(5) -120(1) 1_555 1_555 1_555 1_555 yes F(2) C(20) F(5) F(4) 99(2) 1_555 1_555 1_555 1_555 yes F(2) C(20) F(5) F(6) -75(4) 1_555 1_555 1_555 1_555 yes F(2) C(20) F(6) F(5) 117(4) 1_555 1_555 1_555 1_555 yes F(2) C(20) C(21) O(4) -174(1) 1_555 1_555 1_555 1_555 yes F(2) C(20) C(21) C(22) 3(2) 1_555 1_555 1_555 1_555 yes F(3) F(4) F(5) F(6) -4(16) 1_555 1_555 1_555 1_555 yes F(3) F(4) F(5) C(20) -10(12) 1_555 1_555 1_555 1_555 yes F(3) F(4) C(20) F(5) 173(7) 1_555 1_555 1_555 1_555 yes F(3) F(4) C(20) F(6) 171(6) 1_555 1_555 1_555 1_555 yes F(3) F(4) C(20) C(21) -70(7) 1_555 1_555 1_555 1_555 yes F(3) C(20) F(4) F(5) -173(7) 1_555 1_555 1_555 1_555 yes F(3) C(20) F(5) F(4) 2(2) 1_555 1_555 1_555 1_555 yes F(3) C(20) F(5) F(6) -173(4) 1_555 1_555 1_555 1_555 yes F(3) C(20) F(6) F(5) 8(5) 1_555 1_555 1_555 1_555 yes F(3) C(20) C(21) O(4) -76(1) 1_555 1_555 1_555 1_555 yes F(3) C(20) C(21) C(22) 101(1) 1_555 1_555 1_555 1_555 yes F(4) F(3) C(20) F(5) -6(7) 1_555 1_555 1_555 1_555 yes F(4) F(3) C(20) F(6) -10(8) 1_555 1_555 1_555 1_555 yes F(4) F(3) C(20) C(21) 116(6) 1_555 1_555 1_555 1_555 yes F(4) F(5) F(6) C(20) -5(5) 1_555 1_555 1_555 1_555 yes F(4) F(5) C(20) F(6) 175(4) 1_555 1_555 1_555 1_555 yes F(4) F(5) C(20) C(21) -114(1) 1_555 1_555 1_555 1_555 yes F(4) C(20) F(5) F(6) -175(4) 1_555 1_555 1_555 1_555 yes F(4) C(20) F(6) F(5) 4(4) 1_555 1_555 1_555 1_555 yes F(4) C(20) C(21) O(4) -55(1) 1_555 1_555 1_555 1_555 yes F(4) C(20) C(21) C(22) 122(1) 1_555 1_555 1_555 1_555 yes F(5) F(4) F(3) C(20) 8(9) 1_555 1_555 1_555 1_555 yes F(5) F(4) C(20) F(6) -2(2) 1_555 1_555 1_555 1_555 yes F(5) F(4) C(20) C(21) 115(1) 1_555 1_555 1_555 1_555 yes F(5) F(6) C(20) C(21) -119(3) 1_555 1_555 1_555 1_555 yes F(5) C(20) C(21) O(4) 36(1) 1_555 1_555 1_555 1_555 yes F(5) C(20) C(21) C(22) -145(1) 1_555 1_555 1_555 1_555 yes F(6) F(5) F(4) C(20) 6(6) 1_555 1_555 1_555 1_555 yes F(6) F(5) C(20) C(21) 70(4) 1_555 1_555 1_555 1_555 yes F(6) C(20) C(21) O(4) 64(1) 1_555 1_555 1_555 1_555 yes F(6) C(20) C(21) C(22) -116(1) 1_555 1_555 1_555 1_555 yes F(7) F(8) F(9) F(10) 0(5) 1_555 1_555 1_555 1_555 yes F(7) F(8) F(9) C(24) 29(1) 1_555 1_555 1_555 1_555 yes F(7) F(8) C(24) F(9) -148(1) 1_555 1_555 1_555 1_555 yes F(7) F(8) C(24) F(10) -136(1) 1_555 1_555 1_555 1_555 yes F(7) F(8) C(24) F(11) -53(3) 1_555 1_555 1_555 1_555 yes F(7) F(8) C(24) F(12) -25(1) 1_555 1_555 1_555 1_555 yes F(7) F(8) C(24) C(23) 105(1) 1_555 1_555 1_555 1_555 yes F(7) F(12) F(11) F(10) 24(4) 1_555 1_555 1_555 1_555 yes F(7) F(12) F(11) C(24) -9(2) 1_555 1_555 1_555 1_555 yes F(7) F(12) C(24) F(8) 19(1) 1_555 1_555 1_555 1_555 yes F(7) F(12) C(24) F(9) 96(2) 1_555 1_555 1_555 1_555 yes F(7) F(12) C(24) F(10) 126(1) 1_555 1_555 1_555 1_555 yes F(7) F(12) C(24) F(11) 172(2) 1_555 1_555 1_555 1_555 yes F(7) F(12) C(24) C(23) -107(1) 1_555 1_555 1_555 1_555 yes F(7) C(24) F(8) F(9) 148(1) 1_555 1_555 1_555 1_555 yes F(7) C(24) F(9) F(8) -23(1) 1_555 1_555 1_555 1_555 yes F(7) C(24) F(9) F(10) 134(3) 1_555 1_555 1_555 1_555 yes F(7) C(24) F(10) F(9) -60(3) 1_555 1_555 1_555 1_555 yes F(7) C(24) F(10) F(11) 102(1) 1_555 1_555 1_555 1_555 yes F(7) C(24) F(11) F(10) -127(1) 1_555 1_555 1_555 1_555 yes F(7) C(24) F(11) F(12) 7(2) 1_555 1_555 1_555 1_555 yes F(7) C(24) F(12) F(11) -172(2) 1_555 1_555 1_555 1_555 yes F(7) C(24) C(23) O(5) 146(1) 1_555 1_555 1_555 1_555 yes F(7) C(24) C(23) C(22) -32(1) 1_555 1_555 1_555 1_555 yes F(8) F(7) F(12) F(11) -16(4) 1_555 1_555 1_555 1_555 yes F(8) F(7) F(12) C(24) -27(1) 1_555 1_555 1_555 1_555 yes F(8) F(7) C(24) F(9) 30(1) 1_555 1_555 1_555 1_555 yes F(8) F(7) C(24) F(10) 60(2) 1_555 1_555 1_555 1_555 yes F(8) F(7) C(24) F(11) 149(1) 1_555 1_555 1_555 1_555 yes F(8) F(7) C(24) F(12) 154(1) 1_555 1_555 1_555 1_555 yes F(8) F(7) C(24) C(23) -94(1) 1_555 1_555 1_555 1_555 yes F(8) F(9) F(10) F(11) 10(6) 1_555 1_555 1_555 1_555 yes F(8) F(9) F(10) C(24) 25(3) 1_555 1_555 1_555 1_555 yes F(8) F(9) C(24) F(10) -157(3) 1_555 1_555 1_555 1_555 yes F(8) F(9) C(24) F(11) -139(1) 1_555 1_555 1_555 1_555 yes F(8) F(9) C(24) F(12) -99(2) 1_555 1_555 1_555 1_555 yes F(8) F(9) C(24) C(23) 103(1) 1_555 1_555 1_555 1_555 yes F(8) C(24) F(7) F(12) -154(1) 1_555 1_555 1_555 1_555 yes F(8) C(24) F(9) F(10) 157(3) 1_555 1_555 1_555 1_555 yes F(8) C(24) F(10) F(9) -20(3) 1_555 1_555 1_555 1_555 yes F(8) C(24) F(10) F(11) 142(1) 1_555 1_555 1_555 1_555 yes F(8) C(24) F(11) F(10) -90(3) 1_555 1_555 1_555 1_555 yes F(8) C(24) F(11) F(12) 45(4) 1_555 1_555 1_555 1_555 yes F(8) C(24) F(12) F(11) -152(2) 1_555 1_555 1_555 1_555 yes F(8) C(24) C(23) O(5) 96(2) 1_555 1_555 1_555 1_555 yes F(8) C(24) C(23) C(22) -83(2) 1_555 1_555 1_555 1_555 yes F(9) F(8) F(7) F(12) -3(2) 1_555 1_555 1_555 1_555 yes F(9) F(8) F(7) C(24) -26(1) 1_555 1_555 1_555 1_555 yes F(9) F(8) C(24) F(10) 12(2) 1_555 1_555 1_555 1_555 yes F(9) F(8) C(24) F(11) 95(3) 1_555 1_555 1_555 1_555 yes F(9) F(8) C(24) F(12) 123(1) 1_555 1_555 1_555 1_555 yes F(9) F(8) C(24) C(23) -105(1) 1_555 1_555 1_555 1_555 yes F(9) F(10) F(11) F(12) -22(4) 1_555 1_555 1_555 1_555 yes F(9) F(10) F(11) C(24) 17(3) 1_555 1_555 1_555 1_555 yes F(9) F(10) C(24) F(11) -162(3) 1_555 1_555 1_555 1_555 yes F(9) F(10) C(24) F(12) -135(3) 1_555 1_555 1_555 1_555 yes F(9) F(10) C(24) C(23) 95(3) 1_555 1_555 1_555 1_555 yes F(9) C(24) F(7) F(12) -124(1) 1_555 1_555 1_555 1_555 yes F(9) C(24) F(10) F(11) 162(3) 1_555 1_555 1_555 1_555 yes F(9) C(24) F(11) F(10) -10(2) 1_555 1_555 1_555 1_555 yes F(9) C(24) F(11) F(12) 125(2) 1_555 1_555 1_555 1_555 yes F(9) C(24) F(12) F(11) -75(3) 1_555 1_555 1_555 1_555 yes F(9) C(24) C(23) O(5) 23(1) 1_555 1_555 1_555 1_555 yes F(9) C(24) C(23) C(22) -155(1) 1_555 1_555 1_555 1_555 yes F(10) F(9) F(8) C(24) -29(4) 1_555 1_555 1_555 1_555 yes F(10) F(9) C(24) F(11) 17(3) 1_555 1_555 1_555 1_555 yes F(10) F(9) C(24) F(12) 57(4) 1_555 1_555 1_555 1_555 yes F(10) F(9) C(24) C(23) -98(3) 1_555 1_555 1_555 1_555 yes F(10) F(11) F(12) C(24) 34(1) 1_555 1_555 1_555 1_555 yes F(10) F(11) C(24) F(12) -135(2) 1_555 1_555 1_555 1_555 yes F(10) F(11) C(24) C(23) 110(1) 1_555 1_555 1_555 1_555 yes F(10) C(24) F(7) F(12) -93(2) 1_555 1_555 1_555 1_555 yes F(10) C(24) F(11) F(12) 135(2) 1_555 1_555 1_555 1_555 yes F(10) C(24) F(12) F(11) -46(2) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) O(5) -12(1) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) C(22) 167(1) 1_555 1_555 1_555 1_555 yes F(11) F(10) F(9) C(24) -14(2) 1_555 1_555 1_555 1_555 yes F(11) F(10) C(24) F(12) 27(2) 1_555 1_555 1_555 1_555 yes F(11) F(10) C(24) C(23) -102(1) 1_555 1_555 1_555 1_555 yes F(11) F(12) F(7) C(24) 11(3) 1_555 1_555 1_555 1_555 yes F(11) F(12) C(24) C(23) 80(2) 1_555 1_555 1_555 1_555 yes F(11) C(24) F(7) F(12) -5(1) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) O(5) -96(1) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) C(22) 83(1) 1_555 1_555 1_555 1_555 yes F(12) F(7) F(8) C(24) 23(1) 1_555 1_555 1_555 1_555 yes F(12) F(7) C(24) C(23) 110(1) 1_555 1_555 1_555 1_555 yes F(12) F(11) F(10) C(24) -40(2) 1_555 1_555 1_555 1_555 yes F(12) F(11) C(24) C(23) -114(2) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) O(5) -135(3) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) C(22) 44(3) 1_555 1_555 1_555 1_555 yes F(13) F(14) F(15) F(16) -32(5) 1_555 1_555 1_555 1_555 yes F(13) F(14) F(15) C(15) -1(4) 1_555 1_555 1_555 1_555 yes F(13) F(14) C(15) F(15) 179(2) 1_555 1_555 1_555 1_555 yes F(13) F(14) C(15) F(16) -157(3) 1_555 1_555 1_555 1_555 yes F(13) F(14) C(15) F(17) -83(3) 1_555 1_555 1_555 1_555 yes F(13) F(14) C(15) F(18) -40(3) 1_555 1_555 1_555 1_555 yes F(13) F(14) C(15) C(16) 81(3) 1_555 1_555 1_555 1_555 yes F(13) F(18) F(17) F(16) -13(5) 1_555 1_555 1_555 1_555 yes F(13) F(18) F(17) C(15) -23(1) 1_555 1_555 1_555 1_555 yes F(13) F(18) C(15) F(14) 26(2) 1_555 1_555 1_555 1_555 yes F(13) F(18) C(15) F(15) 98(3) 1_555 1_555 1_555 1_555 yes F(13) F(18) C(15) F(16) 142(2) 1_555 1_555 1_555 1_555 yes F(13) F(18) C(15) F(17) 150(3) 1_555 1_555 1_555 1_555 yes F(13) F(18) C(15) C(16) -101(2) 1_555 1_555 1_555 1_555 yes F(13) C(15) F(14) F(15) -179(2) 1_555 1_555 1_555 1_555 yes F(13) C(15) F(15) F(14) 0(1) 1_555 1_555 1_555 1_555 yes F(13) C(15) F(15) F(16) 150(2) 1_555 1_555 1_555 1_555 yes F(13) C(15) F(16) F(15) -54(4) 1_555 1_555 1_555 1_555 yes F(13) C(15) F(16) F(17) 96(3) 1_555 1_555 1_555 1_555 yes F(13) C(15) F(17) F(16) -140(2) 1_555 1_555 1_555 1_555 yes F(13) C(15) F(17) F(18) 31(3) 1_555 1_555 1_555 1_555 yes F(13) C(15) F(18) F(17) -150(3) 1_555 1_555 1_555 1_555 yes F(13) C(15) C(16) O(2) 58(2) 1_555 1_555 1_555 1_555 yes F(13) C(15) C(16) C(17) -121(2) 1_555 1_555 1_555 1_555 yes F(14) F(13) F(18) F(17) -7(4) 1_555 1_555 1_555 1_555 yes F(14) F(13) F(18) C(15) -34(2) 1_555 1_555 1_555 1_555 yes F(14) F(13) C(15) F(15) 0(2) 1_555 1_555 1_555 1_555 yes F(14) F(13) C(15) F(16) 38(4) 1_555 1_555 1_555 1_555 yes F(14) F(13) C(15) F(17) 119(2) 1_555 1_555 1_555 1_555 yes F(14) F(13) C(15) F(18) 139(3) 1_555 1_555 1_555 1_555 yes F(14) F(13) C(15) C(16) -114(2) 1_555 1_555 1_555 1_555 yes F(14) F(15) F(16) F(17) 2(2) 1_555 1_555 1_555 1_555 yes F(14) F(15) F(16) C(15) 25(1) 1_555 1_555 1_555 1_555 yes F(14) F(15) C(15) F(16) -149(2) 1_555 1_555 1_555 1_555 yes F(14) F(15) C(15) F(17) -121(1) 1_555 1_555 1_555 1_555 yes F(14) F(15) C(15) F(18) -87(3) 1_555 1_555 1_555 1_555 yes F(14) F(15) C(15) C(16) 113(1) 1_555 1_555 1_555 1_555 yes F(14) C(15) F(13) F(18) -139(3) 1_555 1_555 1_555 1_555 yes F(14) C(15) F(15) F(16) 149(2) 1_555 1_555 1_555 1_555 yes F(14) C(15) F(16) F(15) -28(2) 1_555 1_555 1_555 1_555 yes F(14) C(15) F(16) F(17) 121(1) 1_555 1_555 1_555 1_555 yes F(14) C(15) F(17) F(16) -95(2) 1_555 1_555 1_555 1_555 yes F(14) C(15) F(17) F(18) 76(3) 1_555 1_555 1_555 1_555 yes F(14) C(15) F(18) F(17) -124(2) 1_555 1_555 1_555 1_555 yes F(14) C(15) C(16) O(2) 15(2) 1_555 1_555 1_555 1_555 yes F(14) C(15) C(16) C(17) -164(2) 1_555 1_555 1_555 1_555 yes F(15) F(14) F(13) F(18) 32(5) 1_555 1_555 1_555 1_555 yes F(15) F(14) F(13) C(15) 0(4) 1_555 1_555 1_555 1_555 yes F(15) F(14) C(15) F(16) 22(2) 1_555 1_555 1_555 1_555 yes F(15) F(14) C(15) F(17) 96(2) 1_555 1_555 1_555 1_555 yes F(15) F(14) C(15) F(18) 139(1) 1_555 1_555 1_555 1_555 yes F(15) F(14) C(15) C(16) -97(1) 1_555 1_555 1_555 1_555 yes F(15) F(16) F(17) F(18) 15(4) 1_555 1_555 1_555 1_555 yes F(15) F(16) F(17) C(15) 26(1) 1_555 1_555 1_555 1_555 yes F(15) F(16) C(15) F(17) -150(2) 1_555 1_555 1_555 1_555 yes F(15) F(16) C(15) F(18) -144(2) 1_555 1_555 1_555 1_555 yes F(15) F(16) C(15) C(16) 98(1) 1_555 1_555 1_555 1_555 yes F(15) C(15) F(13) F(18) -140(1) 1_555 1_555 1_555 1_555 yes F(15) C(15) F(16) F(17) 150(2) 1_555 1_555 1_555 1_555 yes F(15) C(15) F(17) F(16) -22(1) 1_555 1_555 1_555 1_555 yes F(15) C(15) F(17) F(18) 149(2) 1_555 1_555 1_555 1_555 yes F(15) C(15) F(18) F(17) -51(4) 1_555 1_555 1_555 1_555 yes F(15) C(15) C(16) O(2) -55(2) 1_555 1_555 1_555 1_555 yes F(15) C(15) C(16) C(17) 124(2) 1_555 1_555 1_555 1_555 yes F(16) F(15) F(14) C(15) -31(1) 1_555 1_555 1_555 1_555 yes F(16) F(15) C(15) F(17) 28(2) 1_555 1_555 1_555 1_555 yes F(16) F(15) C(15) F(18) 62(4) 1_555 1_555 1_555 1_555 yes F(16) F(15) C(15) C(16) -96(1) 1_555 1_555 1_555 1_555 yes F(16) F(17) F(18) C(15) 10(3) 1_555 1_555 1_555 1_555 yes F(16) F(17) C(15) F(18) -171(2) 1_555 1_555 1_555 1_555 yes F(16) F(17) C(15) C(16) 98(1) 1_555 1_555 1_555 1_555 yes F(16) C(15) F(13) F(18) -101(3) 1_555 1_555 1_555 1_555 yes F(16) C(15) F(17) F(18) 171(2) 1_555 1_555 1_555 1_555 yes F(16) C(15) F(18) F(17) -7(2) 1_555 1_555 1_555 1_555 yes F(16) C(15) C(16) O(2) -105(2) 1_555 1_555 1_555 1_555 yes F(16) C(15) C(16) C(17) 74(2) 1_555 1_555 1_555 1_555 yes F(17) F(16) F(15) C(15) -23(1) 1_555 1_555 1_555 1_555 yes F(17) F(16) C(15) F(18) 5(1) 1_555 1_555 1_555 1_555 yes F(17) F(16) C(15) C(16) -110(1) 1_555 1_555 1_555 1_555 yes F(17) F(18) F(13) C(15) 27(2) 1_555 1_555 1_555 1_555 yes F(17) F(18) C(15) C(16) 107(2) 1_555 1_555 1_555 1_555 yes F(17) C(15) F(13) F(18) -20(2) 1_555 1_555 1_555 1_555 yes F(17) C(15) C(16) O(2) -177(2) 1_555 1_555 1_555 1_555 yes F(17) C(15) C(16) C(17) 2(2) 1_555 1_555 1_555 1_555 yes F(18) F(13) F(14) C(15) 31(1) 1_555 1_555 1_555 1_555 yes F(18) F(13) C(15) C(16) 105(1) 1_555 1_555 1_555 1_555 yes F(18) F(17) F(16) C(15) -11(3) 1_555 1_555 1_555 1_555 yes F(18) F(17) C(15) C(16) -89(2) 1_555 1_555 1_555 1_555 yes F(18) C(15) C(16) O(2) 137(2) 1_555 1_555 1_555 1_555 yes F(18) C(15) C(16) C(17) -42(2) 1_555 1_555 1_555 1_555 yes F(19) F(20) F(21) F(22) 2(8) 1_555 1_555 1_555 1_555 yes F(19) F(20) F(21) C(19) 31(4) 1_555 1_555 1_555 1_555 yes F(19) F(20) C(19) F(21) -150(4) 1_555 1_555 1_555 1_555 yes F(19) F(20) C(19) F(22) -140(4) 1_555 1_555 1_555 1_555 yes F(19) F(20) C(19) F(23) -47(5) 1_555 1_555 1_555 1_555 yes F(19) F(20) C(19) F(24) -23(5) 1_555 1_555 1_555 1_555 yes F(19) F(20) C(19) C(18) 98(4) 1_555 1_555 1_555 1_555 yes F(19) F(24) F(23) F(22) -9(5) 1_555 1_555 1_555 1_555 yes F(19) F(24) F(23) C(19) -28(3) 1_555 1_555 1_555 1_555 yes F(19) F(24) C(19) F(20) 13(2) 1_555 1_555 1_555 1_555 yes F(19) F(24) C(19) F(21) 103(2) 1_555 1_555 1_555 1_555 yes F(19) F(24) C(19) F(22) 128(1) 1_555 1_555 1_555 1_555 yes F(19) F(24) C(19) F(23) 151(3) 1_555 1_555 1_555 1_555 yes F(19) F(24) C(19) C(18) -109(1) 1_555 1_555 1_555 1_555 yes F(19) C(19) F(20) F(21) 150(4) 1_555 1_555 1_555 1_555 yes F(19) C(19) F(21) F(20) -17(2) 1_555 1_555 1_555 1_555 yes F(19) C(19) F(21) F(22) 142(4) 1_555 1_555 1_555 1_555 yes F(19) C(19) F(22) F(21) -48(5) 1_555 1_555 1_555 1_555 yes F(19) C(19) F(22) F(23) 99(2) 1_555 1_555 1_555 1_555 yes F(19) C(19) F(23) F(22) -129(1) 1_555 1_555 1_555 1_555 yes F(19) C(19) F(23) F(24) 28(3) 1_555 1_555 1_555 1_555 yes F(19) C(19) F(24) F(23) -151(3) 1_555 1_555 1_555 1_555 yes F(19) C(19) C(18) O(3) -105(1) 1_555 1_555 1_555 1_555 yes F(19) C(19) C(18) C(17) 75(1) 1_555 1_555 1_555 1_555 yes F(20) F(19) F(24) F(23) 10(7) 1_555 1_555 1_555 1_555 yes F(20) F(19) F(24) C(19) -25(4) 1_555 1_555 1_555 1_555 yes F(20) F(19) C(19) F(21) 30(5) 1_555 1_555 1_555 1_555 yes F(20) F(19) C(19) F(22) 53(5) 1_555 1_555 1_555 1_555 yes F(20) F(19) C(19) F(23) 143(4) 1_555 1_555 1_555 1_555 yes F(20) F(19) C(19) F(24) 156(4) 1_555 1_555 1_555 1_555 yes F(20) F(19) C(19) C(18) -94(4) 1_555 1_555 1_555 1_555 yes F(20) F(21) F(22) F(23) -1(7) 1_555 1_555 1_555 1_555 yes F(20) F(21) F(22) C(19) 22(4) 1_555 1_555 1_555 1_555 yes F(20) F(21) C(19) F(22) -159(4) 1_555 1_555 1_555 1_555 yes F(20) F(21) C(19) F(23) -126(1) 1_555 1_555 1_555 1_555 yes F(20) F(21) C(19) F(24) -105(2) 1_555 1_555 1_555 1_555 yes F(20) F(21) C(19) C(18) 107(1) 1_555 1_555 1_555 1_555 yes F(20) C(19) F(19) F(24) -156(4) 1_555 1_555 1_555 1_555 yes F(20) C(19) F(21) F(22) 159(4) 1_555 1_555 1_555 1_555 yes F(20) C(19) F(22) F(21) -20(4) 1_555 1_555 1_555 1_555 yes F(20) C(19) F(22) F(23) 127(1) 1_555 1_555 1_555 1_555 yes F(20) C(19) F(23) F(22) -104(2) 1_555 1_555 1_555 1_555 yes F(20) C(19) F(23) F(24) 53(4) 1_555 1_555 1_555 1_555 yes F(20) C(19) F(24) F(23) -138(3) 1_555 1_555 1_555 1_555 yes F(20) C(19) C(18) O(3) -141(1) 1_555 1_555 1_555 1_555 yes F(20) C(19) C(18) C(17) 38(1) 1_555 1_555 1_555 1_555 yes F(21) F(20) F(19) F(24) -4(6) 1_555 1_555 1_555 1_555 yes F(21) F(20) F(19) C(19) -24(3) 1_555 1_555 1_555 1_555 yes F(21) F(20) C(19) F(22) 10(2) 1_555 1_555 1_555 1_555 yes F(21) F(20) C(19) F(23) 102(2) 1_555 1_555 1_555 1_555 yes F(21) F(20) C(19) F(24) 126(1) 1_555 1_555 1_555 1_555 yes F(21) F(20) C(19) C(18) -110(1) 1_555 1_555 1_555 1_555 yes F(21) F(22) F(23) F(24) 6(6) 1_555 1_555 1_555 1_555 yes F(21) F(22) F(23) C(19) 30(3) 1_555 1_555 1_555 1_555 yes F(21) F(22) C(19) F(23) -148(4) 1_555 1_555 1_555 1_555 yes F(21) F(22) C(19) F(24) -137(4) 1_555 1_555 1_555 1_555 yes F(21) F(22) C(19) C(18) 99(4) 1_555 1_555 1_555 1_555 yes F(21) C(19) F(19) F(24) -125(1) 1_555 1_555 1_555 1_555 yes F(21) C(19) F(22) F(23) 148(4) 1_555 1_555 1_555 1_555 yes F(21) C(19) F(23) F(22) -15(2) 1_555 1_555 1_555 1_555 yes F(21) C(19) F(23) F(24) 141(3) 1_555 1_555 1_555 1_555 yes F(21) C(19) F(24) F(23) -48(4) 1_555 1_555 1_555 1_555 yes F(21) C(19) C(18) O(3) 132(1) 1_555 1_555 1_555 1_555 yes F(21) C(19) C(18) C(17) -47(1) 1_555 1_555 1_555 1_555 yes F(22) F(21) F(20) C(19) -28(6) 1_555 1_555 1_555 1_555 yes F(22) F(21) C(19) F(23) 32(4) 1_555 1_555 1_555 1_555 yes F(22) F(21) C(19) F(24) 54(5) 1_555 1_555 1_555 1_555 yes F(22) F(21) C(19) C(18) -92(4) 1_555 1_555 1_555 1_555 yes F(22) F(23) F(24) C(19) 19(2) 1_555 1_555 1_555 1_555 yes F(22) F(23) C(19) F(24) -157(3) 1_555 1_555 1_555 1_555 yes F(22) F(23) C(19) C(18) 109(1) 1_555 1_555 1_555 1_555 yes F(22) C(19) F(19) F(24) -103(2) 1_555 1_555 1_555 1_555 yes F(22) C(19) F(23) F(24) 157(3) 1_555 1_555 1_555 1_555 yes F(22) C(19) F(24) F(23) -23(3) 1_555 1_555 1_555 1_555 yes F(22) C(19) C(18) O(3) 100(1) 1_555 1_555 1_555 1_555 yes F(22) C(19) C(18) C(17) -78(1) 1_555 1_555 1_555 1_555 yes F(23) F(22) F(21) C(19) -24(2) 1_555 1_555 1_555 1_555 yes F(23) F(22) C(19) F(24) 11(1) 1_555 1_555 1_555 1_555 yes F(23) F(22) C(19) C(18) -111(1) 1_555 1_555 1_555 1_555 yes F(23) F(24) F(19) C(19) 35(4) 1_555 1_555 1_555 1_555 yes F(23) F(24) C(19) C(18) 99(3) 1_555 1_555 1_555 1_555 yes F(23) C(19) F(19) F(24) -13(1) 1_555 1_555 1_555 1_555 yes F(23) C(19) C(18) O(3) 9(2) 1_555 1_555 1_555 1_555 yes F(23) C(19) C(18) C(17) -169(1) 1_555 1_555 1_555 1_555 yes F(24) F(19) F(20) C(19) 19(3) 1_555 1_555 1_555 1_555 yes F(24) F(19) C(19) C(18) 108(1) 1_555 1_555 1_555 1_555 yes F(24) F(23) F(22) C(19) -24(3) 1_555 1_555 1_555 1_555 yes F(24) F(23) C(19) C(18) -92(3) 1_555 1_555 1_555 1_555 yes F(24) C(19) C(18) O(3) -20(1) 1_555 1_555 1_555 1_555 yes F(24) C(19) C(18) C(17) 160(1) 1_555 1_555 1_555 1_555 yes O(1) N(1) C(3) C(2) 16.2(9) 1_555 1_555 1_555 1_555 yes O(1) N(1) C(3) C(4) -162.7(6) 1_555 1_555 1_555 1_555 yes O(1) N(1) C(6) C(7) -2(1) 1_555 1_555 1_555 1_555 yes O(1) N(1) C(6) C(8) -138(1) 1_555 1_555 1_555 1_555 yes O(1) N(1) C(6) C(9) 112.2(9) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) O(3) C(18) 23.0(4) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) O(4) C(21) 68.1(5) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) O(5) C(23) -69.6(4) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(2) C(1) 177.5(3) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(2) C(5) -2.5(4) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(3) C(10) -45(1) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(3) C(14) 131(1) 1_555 1_555 1_555 1_555 yes O(2) C(16) C(17) C(18) 6(1) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) O(2) C(16) -23.1(5) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) O(4) C(21) 153.6(5) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) O(5) C(23) 4(1) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) N(2) C(1) 91.7(3) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) N(2) C(5) -88.3(4) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) N(3) C(10) -96.4(3) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) N(3) C(14) 80.3(4) 1_555 1_555 1_555 1_555 yes O(3) C(18) C(17) C(16) -3(1) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) O(2) C(16) 64.9(5) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) O(3) C(18) -67.2(4) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) O(5) C(23) 20.2(4) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) N(2) C(1) -35(2) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) N(2) C(5) 144(1) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) N(3) C(10) 175.7(3) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) N(3) C(14) -7.6(4) 1_555 1_555 1_555 1_555 yes O(4) C(21) C(22) C(23) 0(1) 1_555 1_555 1_555 1_555 yes O(5) Cu(1) O(2) C(16) 149.8(5) 1_555 1_555 1_555 1_555 yes O(5) Cu(1) O(3) C(18) -51(1) 1_555 1_555 1_555 1_555 yes O(5) Cu(1) O(4) C(21) -24.5(5) 1_555 1_555 1_555 1_555 yes O(5) Cu(1) N(2) C(1) -89.7(3) 1_555 1_555 1_555 1_555 yes O(5) Cu(1) N(2) C(5) 90.3(4) 1_555 1_555 1_555 1_555 yes O(5) Cu(1) N(3) C(10) 90.5(3) 1_555 1_555 1_555 1_555 yes O(5) Cu(1) N(3) C(14) -92.8(4) 1_555 1_555 1_555 1_555 yes O(5) C(23) C(22) C(21) -3(1) 1_555 1_555 1_555 1_555 yes N(1) C(3) C(2) C(1) 179.1(5) 1_555 1_555 1_555 1_555 yes N(1) C(3) C(4) C(5) 178.2(6) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(2) C(16) -117.8(5) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(3) C(18) 116.8(4) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(4) C(21) -79(1) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(5) C(23) -163.8(4) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(3) C(10) -1.3(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(3) C(14) 175.4(4) 1_555 1_555 1_555 1_555 yes N(2) C(1) C(2) C(3) 4.0(8) 1_555 1_555 1_555 1_555 yes N(2) C(1) C(10) N(3) 2.1(6) 1_555 1_555 1_555 1_555 yes N(2) C(1) C(10) C(11) -176.3(5) 1_555 1_555 1_555 1_555 yes N(2) C(5) C(4) C(3) 1.7(9) 1_555 1_555 1_555 1_555 yes N(3) Cu(1) O(2) C(16) -74(1) 1_555 1_555 1_555 1_555 yes N(3) Cu(1) O(3) C(18) -162.6(4) 1_555 1_555 1_555 1_555 yes N(3) Cu(1) O(4) C(21) -116.5(5) 1_555 1_555 1_555 1_555 yes N(3) Cu(1) O(5) C(23) 115.4(4) 1_555 1_555 1_555 1_555 yes N(3) Cu(1) N(2) C(1) 2.5(3) 1_555 1_555 1_555 1_555 yes N(3) Cu(1) N(2) C(5) -177.5(5) 1_555 1_555 1_555 1_555 yes N(3) C(10) C(1) C(2) -178.0(5) 1_555 1_555 1_555 1_555 yes N(3) C(10) C(11) C(12) -2.2(8) 1_555 1_555 1_555 1_555 yes N(3) C(14) C(13) C(12) -4.0(9) 1_555 1_555 1_555 1_555 yes C(1) N(2) C(5) C(4) 0.2(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -2.0(8) 1_555 1_555 1_555 1_555 yes C(1) C(10) N(3) C(14) -176.9(4) 1_555 1_555 1_555 1_555 yes C(1) C(10) C(11) C(12) 176.1(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(2) C(5) -3.1(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(10) C(11) 3.6(8) 1_555 1_555 1_555 1_555 yes C(2) C(3) N(1) C(6) -154.1(9) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -0.7(9) 1_555 1_555 1_555 1_555 yes C(3) N(1) C(6) C(7) 168(1) 1_555 1_555 1_555 1_555 yes C(3) N(1) C(6) C(8) 31(1) 1_555 1_555 1_555 1_555 yes C(3) N(1) C(6) C(9) -77(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(10) -176.0(5) 1_555 1_555 1_555 1_555 yes C(4) C(3) N(1) C(6) 27(1) 1_555 1_555 1_555 1_555 yes C(5) N(2) C(1) C(10) 176.8(4) 1_555 1_555 1_555 1_555 yes C(10) N(3) C(14) C(13) 1.7(8) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -0.2(9) 1_555 1_555 1_555 1_555 yes C(11) C(10) N(3) C(14) 1.5(7) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 3.2(9) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) -173.3(8) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 175.1(6) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) -177.5(7) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 176.4(6) 1_555 1_555 1_555 1_555 yes #--------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) F(22) 3.25(5) 1_555 2_555 ? F(2) F(22) 2.87(4) 1_555 2_555 ? F(2) O(3) 3.30(3) 1_555 2_555 ? F(2) C(18) 3.33(3) 1_555 2_555 ? F(2) F(21) 3.37(4) 1_555 2_555 ? F(2) F(23) 3.47(4) 1_555 2_555 ? F(2) C(19) 3.55(3) 1_555 2_555 ? F(3) F(12) 3.19(4) 1_555 1_455 ? F(3) F(7) 3.40(4) 1_555 1_455 ? F(3) C(17) 3.45(3) 1_555 2_555 ? F(3) F(16) 3.51(5) 1_555 2_555 ? F(3) C(5) 3.52(3) 1_555 2_555 ? F(3) C(18) 3.54(3) 1_555 2_555 ? F(3) F(11) 3.57(4) 1_555 1_455 ? F(3) C(16) 3.59(3) 1_555 2_555 ? F(3) F(22) 3.60(5) 1_555 2_555 ? F(4) F(12) 2.81(3) 1_555 1_455 ? F(4) F(11) 3.16(3) 1_555 1_455 ? F(4) F(7) 3.19(3) 1_555 1_455 ? F(4) C(5) 3.33(3) 1_555 2_555 ? F(5) F(12) 2.98(3) 1_555 1_455 ? F(5) F(11) 3.04(3) 1_555 1_455 ? F(5) C(8) 3.30(3) 1_555 2_555 ? F(5) C(4) 3.39(2) 1_555 2_555 ? F(6) C(8) 3.26(3) 1_555 2_555 ? F(6) F(11) 3.54(4) 1_555 1_455 ? F(6) F(12) 3.58(5) 1_555 1_455 ? F(7) F(22) 3.12(3) 1_555 2_555 ? F(7) F(15) 3.13(4) 1_555 2_655 ? F(7) F(21) 3.32(2) 1_555 2_555 ? F(7) F(16) 3.34(6) 1_555 2_655 ? F(8) O(1) 2.99(3) 1_555 3_655 ? F(8) F(15) 3.16(5) 1_555 2_655 ? F(8) F(16) 3.20(6) 1_555 2_655 ? F(9) C(14) 3.29(2) 1_555 1_655 ? F(9) O(1) 3.52(2) 1_555 3_655 ? F(9) C(2) 3.54(2) 1_555 3_655 ? F(10) F(24) 2.98(4) 1_555 1_655 ? F(10) O(3) 3.26(3) 1_555 1_655 ? F(10) C(14) 3.27(3) 1_555 1_655 ? F(10) F(19) 3.33(5) 1_555 1_655 ? F(10) O(4) 3.46(3) 1_555 1_655 ? F(10) F(23) 3.48(4) 1_555 1_655 ? F(10) C(11) 3.54(3) 1_555 3_655 ? F(11) F(19) 2.57(4) 1_555 1_655 ? F(11) F(24) 3.09(3) 1_555 1_655 ? F(11) F(20) 3.20(3) 1_555 1_655 ? F(11) C(19) 3.43(2) 1_555 1_655 ? F(11) C(18) 3.58(2) 1_555 1_655 ? F(12) F(19) 3.34(7) 1_555 1_655 ? F(12) C(4) 3.48(2) 1_555 2_655 ? F(13) C(9) 2.99(4) 1_555 2_655 ? F(13) F(20) 3.33(6) 1_555 1_655 ? F(13) F(19) 3.38(6) 1_555 1_655 ? F(14) F(20) 2.80(3) 1_555 1_655 ? F(14) F(19) 2.97(3) 1_555 1_655 ? F(14) F(21) 3.50(4) 1_555 1_655 ? F(14) C(9) 3.55(4) 1_555 2_655 ? F(15) F(20) 3.17(4) 1_555 1_655 ? F(15) F(21) 3.20(3) 1_555 1_655 ? F(15) F(19) 3.44(5) 1_555 1_655 ? F(15) F(22) 3.48(4) 1_555 1_655 ? F(17) F(18) 3.11(2) 1_555 3_656 ? F(17) F(17) 3.41(6) 1_555 3_656 ? F(18) F(18) 3.09(5) 1_555 3_656 ? F(19) C(23) 3.48(3) 1_555 1_455 ? F(19) C(24) 3.51(4) 1_555 1_455 ? F(19) O(2) 3.52(3) 1_555 1_455 ? F(19) O(5) 3.53(3) 1_555 1_455 ? F(20) C(8) 3.44(4) 1_555 2_555 ? F(21) C(7) 3.29(2) 1_555 4_445 ? F(22) C(22) 3.25(3) 1_555 2_545 ? F(23) C(5) 3.11(2) 1_555 1_455 ? F(23) C(12) 3.24(2) 1_555 3_555 ? F(23) O(5) 3.38(4) 1_555 1_455 ? F(23) C(11) 3.50(2) 1_555 3_555 ? F(24) O(5) 2.97(2) 1_555 1_455 ? F(24) C(5) 3.40(2) 1_555 1_455 ? F(24) C(23) 3.43(2) 1_555 1_455 ? F(24) O(2) 3.49(2) 1_555 1_455 ? F(24) C(12) 3.50(3) 1_555 3_555 ? F(24) C(11) 3.57(3) 1_555 3_555 ? F(24) C(24) 3.58(2) 1_555 1_455 ? O(1) C(23) 3.068(8) 1_555 3_655 ? O(1) O(5) 3.099(7) 1_555 3_655 ? O(1) C(14) 3.306(10) 1_555 3_655 ? O(1) C(22) 3.467(8) 1_555 3_655 ? O(1) C(24) 3.59(1) 1_555 3_655 ? O(1) N(3) 3.600(8) 1_555 3_655 ? O(3) C(12) 3.343(8) 1_555 3_555 ? O(5) C(2) 3.459(6) 1_555 3_655 ? C(2) C(10) 3.571(7) 1_555 3_655 ? #--------------------------------------------------------------------------- _publ_contact_author_name 'Sakane, Akira' _publ_contact_author_address ; Graduate School of Pharmaceutical Sciences, Kyushu University Maidashi, Higashi-ku Fukuoka 812-858 Japan ; _publ_contact_author_email ' sakane@yakukaws.phar.kyushu-u.ac.jp' _publ_contact_author_phone ' +81-92-642-6592 ' _publ_contact_author_fax ' +81-92-642-6590 ' _publ_requested_journal ' Dalton Trans' loop_ _publ_author_name _publ_author_address ' Kumada, Harumi ' ; Graduate School of Pharmaceutical Sciences, Kyushu University Maidashi, Higashi-ku Fukuoka 812-858 Japan ; 'Sakane, Akira ' ; Graduate School of Pharmaceutical Sciences, Kyushu University Maidashi, Higashi-ku Fukuoka 812-858 Japan ; ' Koga, Noboru ' ; Graduate School of Pharmaceutical Sciences, Kyushu University Maidashi, Higashi-ku Fukuoka 812-858 Japan ; ' Iwamura, Hiizu ' ; National Institution for Academic Degrees, 4259 Nagatsuta, Midori Yokohama, 226-0026 japan ; _publ_section_title ; Through-bond Magnetic Interaction between the 2p Spins of the Aminoxyl Radical and the 3d Spin of the Metal Ions in the Complexes of Bis(hexafluoroacetylaceto)-manganese(II) and copper(II) with 4-(N-tert-Butyl-N-oxylamino)-2,2-bipyridine. ; _publ_section_abstract ; Through-bond Magnetic Interaction between the 2p Spins of the Aminoxyl Radical and the 3d Spin of the Metal Ions in the Complexes of Bis(hexafluoroacetylaceto)-manganese(II) and copper(II) with 4-(N-tert-Butyl-N-oxylamino)-2,2-bipyridine. ; _publ_section_acknowledgements ; This work was supported by Grat-in-Aids for COE Research ?Design and Control of Advanced Molecular Assembly Systems?(#08CE2005) and for Scientific Research (B)(#06453035) for the Ministry of Education, Scinece, Sports and Culture, Japan.We thank Prof. Keiji Morokuma of Emoy University for a discussion on the interaction between the spin-polarized 2p orbital and the half-filled metal 3d orbitals. ; _publ_section_references ; Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_exptl_refinement ; The value of the parameter shift to su ratio given 0.815. This may be due to a disorder on the trifluoromethyl groups. ;