#------------------------------------------------------------------------------ #$Date: 2011-01-03 14:48:23 +0200 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7050883.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7050883 loop_ _publ_author_name 'Tian, Yu-Peng' 'Zhang, Xuan-Jun' 'Wu, Jie-Ying' 'Fun, Hoong-Kun' 'Jiang, Min-Hua' 'Xu, Zhi-Qiang' 'Usman, Anwar' 'Chantrapromma, Suchada' 'Thompson, Laurence K.' _publ_section_title ; Structural diversity and properties of a series of dinuclear and mononuclear copper(ii) and copper(i) carboxylato complexes ; _journal_issue 10 _journal_name_full 'New Journal of Chemistry' _journal_page_first 1468 _journal_volume 26 _journal_year 2002 _chemical_formula_sum 'C40 H28 Cu N4 O4' _chemical_formula_weight 692.20 _chemical_name_systematic ; ? ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 16.1794(1) _cell_length_b 24.1843(1) _cell_length_c 16.4207(2) _cell_measurement_reflns_used 8192 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.36 _cell_measurement_theta_min 1.68 _cell_volume 6425.21(9) _computing_cell_refinement 'SAINT (Siemens, 1996)' _computing_data_collection 'SMART (Siemens, 1996)' _computing_data_reduction SAINT _computing_molecular_graphics SHELXTL _computing_publication_material ; SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990) ; _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 8.33 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type ; Siemens SMART CCD area detector diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0841 _diffrn_reflns_av_sigmaI/netI 0.0567 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 42835 _diffrn_reflns_theta_full 28.29 _diffrn_reflns_theta_max 28.29 _diffrn_reflns_theta_min 1.68 _diffrn_standards_decay_% negligible _exptl_absorpt_coefficient_mu 0.730 _exptl_absorpt_correction_T_max 0.7588 _exptl_absorpt_correction_T_min 0.7207 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.431 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2856 _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _refine_diff_density_max 0.561 _refine_diff_density_min -0.551 _refine_diff_density_rms 0.066 _refine_ls_extinction_coef 0.0027(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.904 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 444 _refine_ls_number_reflns 7933 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.904 _refine_ls_R_factor_all 0.0715 _refine_ls_R_factor_gt 0.0402 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1000 _refine_ls_wR_factor_ref 0.1126 _reflns_number_gt 4953 _reflns_number_total 7933 _reflns_threshold_expression 'I > 2\s(I)' _[local]_cod_data_source_file b203334h.txt _[local]_cod_data_source_block tian27m _[local]_cod_cif_authors_sg_H-M Pbca _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 7050883 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu5 Cu -0.317075(14) -0.442261(9) -0.499973(12) 0.03717(9) Uani 1 1 d . . . O1 O -0.23818(9) -0.45469(6) -0.41584(8) 0.0568(4) Uani 1 1 d . . . O2 O -0.14126(10) -0.39053(8) -0.43881(11) 0.0840(6) Uani 1 1 d . . . O3 O -0.30804(9) -0.36408(6) -0.51104(7) 0.0519(4) Uani 1 1 d . . . O4 O -0.32088(11) -0.34565(7) -0.37832(9) 0.0795(5) Uani 1 1 d . . . N1 N -0.41562(9) -0.44244(6) -0.57521(9) 0.0403(4) Uani 1 1 d . . . N2 N -0.33445(9) -0.52458(7) -0.50715(9) 0.0394(4) Uani 1 1 d . . . N3 N -0.17284(11) -0.48453(7) -0.27081(10) 0.0513(4) Uani 1 1 d . . . N4 N -0.27135(11) -0.25580(6) -0.54382(9) 0.0478(4) Uani 1 1 d . . . C1 C -0.44340(11) -0.49436(8) -0.59176(10) 0.0397(4) Uani 1 1 d . . . C2 C -0.45477(13) -0.39995(9) -0.60853(12) 0.0547(5) Uani 1 1 d . . . H2A H -0.4363 -0.3643 -0.5978 0.066 Uiso 1 1 calc R . . C3 C -0.52341(15) -0.40749(12) -0.65960(13) 0.0675(7) Uani 1 1 d . . . H3A H -0.5497 -0.3771 -0.6826 0.081 Uiso 1 1 calc R . . C4 C -0.55132(14) -0.45953(13) -0.67537(13) 0.0712(7) Uani 1 1 d . . . H4A H -0.5970 -0.4646 -0.7089 0.085 Uiso 1 1 calc R . . C5 C -0.51158(12) -0.50544(9) -0.64147(12) 0.0536(6) Uani 1 1 d . . . C6 C -0.53534(16) -0.56200(12) -0.65373(14) 0.0719(7) Uani 1 1 d . . . H6A H -0.5814 -0.5700 -0.6856 0.086 Uiso 1 1 calc R . . C7 C -0.49257(16) -0.60339(11) -0.62024(15) 0.0713(7) Uani 1 1 d . . . H7A H -0.5095 -0.6396 -0.6296 0.086 Uiso 1 1 calc R . . C8 C -0.42190(13) -0.59377(9) -0.57070(13) 0.0543(5) Uani 1 1 d . . . C9 C -0.37414(16) -0.63491(9) -0.53323(17) 0.0709(7) Uani 1 1 d . . . H9A H -0.3872 -0.6720 -0.5407 0.085 Uiso 1 1 calc R . . C10 C -0.30909(16) -0.62045(10) -0.48615(16) 0.0708(7) Uani 1 1 d . . . H10A H -0.2765 -0.6477 -0.4624 0.085 Uiso 1 1 calc R . . C11 C -0.29083(14) -0.56488(8) -0.47319(15) 0.0539(5) Uani 1 1 d . . . H11A H -0.2466 -0.5557 -0.4396 0.065 Uiso 1 1 calc R . . C12 C -0.39904(11) -0.53872(8) -0.55560(11) 0.0398(4) Uani 1 1 d . . . C13 C -0.23676(13) -0.48574(8) -0.21563(13) 0.0495(5) Uani 1 1 d . . . C14 C -0.28097(16) -0.44187(10) -0.18153(15) 0.0680(7) Uani 1 1 d . . . H14A H -0.2698 -0.4055 -0.1961 0.082 Uiso 1 1 calc R . . C15 C -0.34112(19) -0.45422(13) -0.12605(18) 0.0863(8) Uani 1 1 d . . . H15A H -0.3717 -0.4255 -0.1034 0.104 Uiso 1 1 calc R . . C16 C -0.35825(17) -0.50831(14) -0.10222(16) 0.0819(8) Uani 1 1 d . . . H16A H -0.3987 -0.5151 -0.0632 0.098 Uiso 1 1 calc R . . C17 C -0.31500(15) -0.55198(11) -0.13663(16) 0.0678(7) Uani 1 1 d . . . H17A H -0.3260 -0.5882 -0.1210 0.081 Uiso 1 1 calc R . . C18 C -0.25512(13) -0.54084(9) -0.19465(13) 0.0521(5) Uani 1 1 d . . . C19 C -0.20148(13) -0.57486(8) -0.24384(13) 0.0524(5) Uani 1 1 d . . . C20 C -0.19141(16) -0.63171(9) -0.25349(16) 0.0696(7) Uani 1 1 d . . . H20A H -0.2230 -0.6564 -0.2232 0.084 Uiso 1 1 calc R . . C21 C -0.1343(2) -0.65077(12) -0.30827(19) 0.0868(9) Uani 1 1 d . . . H21A H -0.1269 -0.6887 -0.3145 0.104 Uiso 1 1 calc R . . C22 C -0.08738(19) -0.61465(13) -0.35452(17) 0.0844(8) Uani 1 1 d . . . H22A H -0.0499 -0.6289 -0.3920 0.101 Uiso 1 1 calc R . . C23 C -0.09496(16) -0.55765(11) -0.34631(15) 0.0697(7) Uani 1 1 d . . . H23A H -0.0630 -0.5335 -0.3771 0.084 Uiso 1 1 calc R . . C24 C -0.15218(13) -0.53841(9) -0.29036(13) 0.0516(5) Uani 1 1 d . . . C25 C -0.14015(14) -0.43632(9) -0.31252(13) 0.0592(6) Uani 1 1 d . . . H25A H -0.0807 -0.4405 -0.3174 0.071 Uiso 1 1 calc R . . H25B H -0.1503 -0.4041 -0.2789 0.071 Uiso 1 1 calc R . . C26 C -0.17561(13) -0.42542(9) -0.39717(13) 0.0535(6) Uani 1 1 d . . . C27 C -0.21372(12) -0.25941(7) -0.60576(11) 0.0436(4) Uani 1 1 d . . . C28 C -0.13673(15) -0.28438(9) -0.60681(16) 0.0675(7) Uani 1 1 d . . . H28A H -0.1166 -0.3032 -0.5616 0.081 Uiso 1 1 calc R . . C29 C -0.09149(16) -0.28027(12) -0.6769(2) 0.0873(9) Uani 1 1 d . . . H29A H -0.0396 -0.2968 -0.6790 0.105 Uiso 1 1 calc R . . C30 C -0.12028(17) -0.25237(11) -0.74492(17) 0.0812(8) Uani 1 1 d . . . H30A H -0.0873 -0.2500 -0.7912 0.097 Uiso 1 1 calc R . . C31 C -0.19672(14) -0.22828(10) -0.74464(13) 0.0581(5) Uani 1 1 d . . . H31A H -0.2159 -0.2096 -0.7904 0.070 Uiso 1 1 calc R . . C32 C -0.24543(11) -0.23199(7) -0.67500(11) 0.0403(4) Uani 1 1 d . . . C33 C -0.32739(11) -0.21340(7) -0.65421(11) 0.0399(4) Uani 1 1 d . . . C34 C -0.38926(13) -0.18578(8) -0.69657(13) 0.0532(5) Uani 1 1 d . . . H34A H -0.3816 -0.1754 -0.7506 0.064 Uiso 1 1 calc R . . C35 C -0.46227(14) -0.17406(10) -0.65677(17) 0.0721(7) Uani 1 1 d . . . H35A H -0.5041 -0.1555 -0.6844 0.086 Uiso 1 1 calc R . . C36 C -0.47434(16) -0.18924(11) -0.57710(18) 0.0803(8) Uani 1 1 d . . . H36A H -0.5239 -0.1801 -0.5517 0.096 Uiso 1 1 calc R . . C37 C -0.41494(16) -0.21776(10) -0.53356(15) 0.0678(7) Uani 1 1 d . . . H37A H -0.4242 -0.2290 -0.4802 0.081 Uiso 1 1 calc R . . C38 C -0.34083(13) -0.22898(7) -0.57291(11) 0.0448(4) Uani 1 1 d . . . C39 C -0.26263(15) -0.27742(8) -0.46234(12) 0.0559(6) Uani 1 1 d . . . H39A H -0.2868 -0.2512 -0.4246 0.067 Uiso 1 1 calc R . . H39B H -0.2042 -0.2801 -0.4498 0.067 Uiso 1 1 calc R . . C40 C -0.30200(13) -0.33362(8) -0.44790(12) 0.0476(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu5 0.04069(15) 0.03669(14) 0.03411(14) 0.00098(9) -0.00928(9) -0.00645(9) O1 0.0610(9) 0.0487(8) 0.0607(9) 0.0164(6) -0.0310(7) -0.0185(7) O2 0.0662(11) 0.0963(12) 0.0894(13) 0.0437(11) -0.0237(9) -0.0365(9) O3 0.0786(11) 0.0369(7) 0.0401(8) -0.0017(5) -0.0180(6) -0.0043(7) O4 0.1158(15) 0.0748(11) 0.0477(9) -0.0060(8) 0.0248(9) -0.0348(10) N1 0.0347(8) 0.0538(9) 0.0325(8) -0.0027(7) -0.0007(6) 0.0037(7) N2 0.0310(8) 0.0404(8) 0.0469(9) -0.0048(7) -0.0010(7) -0.0039(6) N3 0.0568(11) 0.0426(9) 0.0543(11) 0.0113(8) -0.0206(9) -0.0051(8) N4 0.0659(12) 0.0420(9) 0.0355(9) 0.0052(7) -0.0074(8) 0.0010(8) C1 0.0295(9) 0.0597(12) 0.0299(9) -0.0105(8) 0.0047(7) -0.0069(8) C2 0.0561(14) 0.0661(13) 0.0419(11) 0.0027(10) -0.0026(10) 0.0124(11) C3 0.0551(14) 0.0954(19) 0.0519(13) 0.0143(12) -0.0109(11) 0.0190(14) C4 0.0445(13) 0.123(2) 0.0464(13) -0.0048(14) -0.0135(10) -0.0031(14) C5 0.0379(12) 0.0866(17) 0.0361(11) -0.0093(10) -0.0005(8) -0.0066(11) C6 0.0516(15) 0.107(2) 0.0568(15) -0.0252(14) -0.0067(11) -0.0335(14) C7 0.0650(17) 0.0773(17) 0.0718(16) -0.0305(14) 0.0013(13) -0.0332(14) C8 0.0468(12) 0.0549(12) 0.0611(13) -0.0205(10) 0.0130(10) -0.0147(10) C9 0.0671(16) 0.0444(13) 0.1011(19) -0.0199(13) 0.0161(15) -0.0080(12) C10 0.0654(17) 0.0434(13) 0.104(2) 0.0041(12) 0.0062(14) 0.0081(11) C11 0.0444(12) 0.0461(12) 0.0711(14) 0.0012(10) -0.0028(11) -0.0011(9) C12 0.0306(9) 0.0499(10) 0.0389(10) -0.0118(8) 0.0079(7) -0.0074(8) C13 0.0507(13) 0.0457(11) 0.0521(12) 0.0044(9) -0.0269(10) 0.0015(9) C14 0.0755(18) 0.0652(15) 0.0634(16) -0.0008(12) -0.0245(13) 0.0152(13) C15 0.087(2) 0.100(2) 0.0716(19) -0.0089(16) -0.0226(16) 0.0305(18) C16 0.0617(17) 0.119(2) 0.0647(17) 0.0100(17) -0.0082(13) 0.0080(17) C17 0.0631(17) 0.0791(18) 0.0612(16) 0.0135(13) -0.0192(12) -0.0095(13) C18 0.0491(12) 0.0542(12) 0.0530(13) 0.0083(10) -0.0229(10) -0.0049(10) C19 0.0566(13) 0.0445(11) 0.0562(13) 0.0069(10) -0.0239(10) -0.0023(10) C20 0.0847(18) 0.0449(12) 0.0792(17) 0.0046(12) -0.0222(14) -0.0022(12) C21 0.102(2) 0.0590(16) 0.099(2) -0.0123(15) -0.0273(18) 0.0121(16) C22 0.085(2) 0.093(2) 0.0757(19) -0.0151(16) -0.0130(15) 0.0285(17) C23 0.0638(16) 0.0795(18) 0.0657(16) 0.0062(13) -0.0115(12) 0.0064(13) C24 0.0525(13) 0.0503(12) 0.0520(12) 0.0049(10) -0.0228(10) 0.0017(10) C25 0.0611(15) 0.0533(12) 0.0631(14) 0.0128(10) -0.0278(11) -0.0192(11) C26 0.0533(14) 0.0478(11) 0.0595(14) 0.0113(10) -0.0192(10) -0.0113(10) C27 0.0497(12) 0.0354(9) 0.0458(11) -0.0014(8) -0.0107(9) -0.0003(8) C28 0.0640(16) 0.0581(14) 0.0803(17) -0.0001(12) -0.0212(13) 0.0158(12) C29 0.0519(16) 0.089(2) 0.121(3) -0.0065(18) 0.0033(16) 0.0192(14) C30 0.0650(17) 0.0867(19) 0.092(2) 0.0054(16) 0.0275(15) 0.0106(14) C31 0.0630(15) 0.0594(12) 0.0520(13) 0.0045(10) 0.0081(11) 0.0020(11) C32 0.0444(11) 0.0360(9) 0.0406(10) 0.0001(7) -0.0032(8) -0.0021(8) C33 0.0439(11) 0.0355(9) 0.0404(10) 0.0009(7) -0.0018(8) -0.0008(8) C34 0.0524(13) 0.0517(12) 0.0556(13) 0.0080(9) -0.0081(10) 0.0036(10) C35 0.0494(14) 0.0731(16) 0.0937(19) 0.0096(14) -0.0068(13) 0.0144(12) C36 0.0582(16) 0.0842(18) 0.098(2) 0.0003(16) 0.0229(14) 0.0110(14) C37 0.0783(18) 0.0657(15) 0.0593(14) -0.0005(12) 0.0228(13) -0.0008(13) C38 0.0525(12) 0.0388(10) 0.0430(11) -0.0018(8) 0.0015(9) -0.0022(9) C39 0.0914(17) 0.0420(11) 0.0343(11) 0.0018(8) -0.0132(10) -0.0104(11) C40 0.0589(13) 0.0443(11) 0.0398(11) -0.0029(9) -0.0071(9) -0.0070(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Cu5 O1 100.04(5) . . ? O3 Cu5 N2 170.46(6) . . ? O1 Cu5 N2 88.85(6) . . ? O3 Cu5 N1 90.25(6) . . ? O1 Cu5 N1 166.81(6) . . ? N2 Cu5 N1 81.48(6) . . ? C26 O1 Cu5 128.31(13) . . ? C40 O3 Cu5 120.10(12) . . ? C2 N1 C1 118.36(17) . . ? C2 N1 Cu5 128.98(14) . . ? C1 N1 Cu5 112.66(12) . . ? C11 N2 C12 118.10(17) . . ? C11 N2 Cu5 128.87(14) . . ? C12 N2 Cu5 113.00(12) . . ? C13 N3 C24 108.34(17) . . ? C13 N3 C25 127.01(18) . . ? C24 N3 C25 124.0(2) . . ? C27 N4 C38 108.88(15) . . ? C27 N4 C39 126.39(17) . . ? C38 N4 C39 124.71(17) . . ? N1 C1 C5 123.64(19) . . ? N1 C1 C12 116.51(15) . . ? C5 C1 C12 119.86(18) . . ? N1 C2 C3 121.6(2) . . ? C4 C3 C2 119.7(2) . . ? C3 C4 C5 120.4(2) . . ? C1 C5 C4 116.3(2) . . ? C1 C5 C6 118.4(2) . . ? C4 C5 C6 125.3(2) . . ? C7 C6 C5 121.2(2) . . ? C6 C7 C8 122.0(2) . . ? C12 C8 C9 116.8(2) . . ? C12 C8 C7 117.9(2) . . ? C9 C8 C7 125.3(2) . . ? C10 C9 C8 119.8(2) . . ? C9 C10 C11 120.2(2) . . ? N2 C11 C10 122.1(2) . . ? N2 C12 C8 123.05(19) . . ? N2 C12 C1 116.34(16) . . ? C8 C12 C1 120.61(17) . . ? N3 C13 C14 129.3(2) . . ? N3 C13 C18 109.88(19) . . ? C14 C13 C18 120.8(2) . . ? C15 C14 C13 117.8(2) . . ? C14 C15 C16 122.3(3) . . ? C17 C16 C15 120.0(3) . . ? C18 C17 C16 119.0(2) . . ? C17 C18 C13 120.0(2) . . ? C17 C18 C19 134.0(2) . . ? C13 C18 C19 106.0(2) . . ? C20 C19 C24 119.2(2) . . ? C20 C19 C18 134.1(2) . . ? C24 C19 C18 106.64(18) . . ? C21 C20 C19 119.1(2) . . ? C20 C21 C22 121.2(3) . . ? C21 C22 C23 121.6(3) . . ? C24 C23 C22 117.2(3) . . ? N3 C24 C23 129.2(2) . . ? N3 C24 C19 109.0(2) . . ? C23 C24 C19 121.8(2) . . ? N3 C25 C26 115.55(16) . . ? O2 C26 O1 127.7(2) . . ? O2 C26 C25 117.29(18) . . ? O1 C26 C25 114.96(18) . . ? N4 C27 C28 130.04(19) . . ? N4 C27 C32 108.51(17) . . ? C28 C27 C32 121.4(2) . . ? C29 C28 C27 117.4(2) . . ? C28 C29 C30 122.3(2) . . ? C31 C30 C29 120.6(2) . . ? C30 C31 C32 119.2(2) . . ? C31 C32 C27 119.07(19) . . ? C31 C32 C33 134.07(18) . . ? C27 C32 C33 106.86(16) . . ? C34 C33 C38 119.55(18) . . ? C34 C33 C32 133.95(18) . . ? C38 C33 C32 106.50(16) . . ? C35 C34 C33 118.6(2) . . ? C36 C35 C34 121.2(2) . . ? C35 C36 C37 121.8(2) . . ? C36 C37 C38 117.2(2) . . ? N4 C38 C37 129.25(19) . . ? N4 C38 C33 109.17(17) . . ? C37 C38 C33 121.6(2) . . ? N4 C39 C40 115.32(16) . . ? O4 C40 O3 127.25(19) . . ? O4 C40 C39 117.72(18) . . ? O3 C40 C39 114.95(17) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu5 O3 1.9050(14) . ? Cu5 O1 1.9049(12) . ? Cu5 N2 2.0141(16) . ? Cu5 N1 2.0171(15) . ? O1 C26 1.273(2) . ? O2 C26 1.220(2) . ? O3 C40 1.276(2) . ? O4 C40 1.218(2) . ? N1 C2 1.325(2) . ? N1 C1 1.361(2) . ? N2 C11 1.326(3) . ? N2 C12 1.357(2) . ? N3 C13 1.375(3) . ? N3 C24 1.383(3) . ? N3 C25 1.452(2) . ? N4 C27 1.383(2) . ? N4 C38 1.383(2) . ? N4 C39 1.443(2) . ? C1 C5 1.398(3) . ? C1 C12 1.421(3) . ? C2 C3 1.403(3) . ? C3 C4 1.362(4) . ? C4 C5 1.399(3) . ? C5 C6 1.435(3) . ? C6 C7 1.335(4) . ? C7 C8 1.422(3) . ? C8 C12 1.404(3) . ? C8 C9 1.402(3) . ? C9 C10 1.352(3) . ? C10 C11 1.392(3) . ? C13 C14 1.397(3) . ? C13 C18 1.408(3) . ? C14 C15 1.366(4) . ? C15 C16 1.393(4) . ? C16 C17 1.387(4) . ? C17 C18 1.385(3) . ? C18 C19 1.443(3) . ? C19 C20 1.393(3) . ? C19 C24 1.413(3) . ? C20 C21 1.369(4) . ? C21 C22 1.384(4) . ? C22 C23 1.391(4) . ? C23 C24 1.385(3) . ? C25 C26 1.527(3) . ? C27 C28 1.384(3) . ? C27 C32 1.413(2) . ? C28 C29 1.368(4) . ? C29 C30 1.385(4) . ? C30 C31 1.367(3) . ? C31 C32 1.392(3) . ? C32 C33 1.441(3) . ? C33 C34 1.390(3) . ? C33 C38 1.404(2) . ? C34 C35 1.379(3) . ? C35 C36 1.373(3) . ? C36 C37 1.382(4) . ? C37 C38 1.389(3) . ? C39 C40 1.520(3) . ? 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 O3 Cu5 O1 C26 -25.4(2) . . . . ? N2 Cu5 O1 C26 151.2(2) . . . . ? N1 Cu5 O1 C26 -166.2(2) . . . . ? O1 Cu5 O3 C40 -41.58(16) . . . . ? N2 Cu5 O3 C40 159.8(3) . . . . ? N1 Cu5 O3 C40 130.12(16) . . . . ? O3 Cu5 N1 C2 -4.55(17) . . . . ? O1 Cu5 N1 C2 136.9(3) . . . . ? N2 Cu5 N1 C2 -179.80(17) . . . . ? O3 Cu5 N1 C1 175.73(12) . . . . ? O1 Cu5 N1 C1 -42.8(3) . . . . ? N2 Cu5 N1 C1 0.49(11) . . . . ? O3 Cu5 N2 C11 148.3(3) . . . . ? O1 Cu5 N2 C11 -10.68(18) . . . . ? N1 Cu5 N2 C11 178.32(18) . . . . ? O3 Cu5 N2 C12 -29.9(4) . . . . ? O1 Cu5 N2 C12 171.11(12) . . . . ? N1 Cu5 N2 C12 0.11(12) . . . . ? C2 N1 C1 C5 -0.6(3) . . . . ? Cu5 N1 C1 C5 179.13(14) . . . . ? C2 N1 C1 C12 179.25(16) . . . . ? Cu5 N1 C1 C12 -1.00(19) . . . . ? C1 N1 C2 C3 0.2(3) . . . . ? Cu5 N1 C2 C3 -179.54(15) . . . . ? N1 C2 C3 C4 0.4(3) . . . . ? C2 C3 C4 C5 -0.5(4) . . . . ? N1 C1 C5 C4 0.5(3) . . . . ? C12 C1 C5 C4 -179.37(18) . . . . ? N1 C1 C5 C6 -179.44(18) . . . . ? C12 C1 C5 C6 0.7(3) . . . . ? C3 C4 C5 C1 0.1(3) . . . . ? C3 C4 C5 C6 180.0(2) . . . . ? C1 C5 C6 C7 -1.5(3) . . . . ? C4 C5 C6 C7 178.5(2) . . . . ? C5 C6 C7 C8 0.3(4) . . . . ? C6 C7 C8 C12 1.8(3) . . . . ? C6 C7 C8 C9 179.7(2) . . . . ? C12 C8 C9 C10 -0.8(3) . . . . ? C7 C8 C9 C10 -178.7(2) . . . . ? C8 C9 C10 C11 1.7(4) . . . . ? C12 N2 C11 C10 0.3(3) . . . . ? Cu5 N2 C11 C10 -177.79(16) . . . . ? C9 C10 C11 N2 -1.4(4) . . . . ? C11 N2 C12 C8 0.5(3) . . . . ? Cu5 N2 C12 C8 178.94(14) . . . . ? C11 N2 C12 C1 -179.10(17) . . . . ? Cu5 N2 C12 C1 -0.68(19) . . . . ? C9 C8 C12 N2 -0.3(3) . . . . ? C7 C8 C12 N2 177.80(19) . . . . ? C9 C8 C12 C1 179.32(18) . . . . ? C7 C8 C12 C1 -2.6(3) . . . . ? N1 C1 C12 N2 1.1(2) . . . . ? C5 C1 C12 N2 -178.99(16) . . . . ? N1 C1 C12 C8 -178.50(16) . . . . ? C5 C1 C12 C8 1.4(3) . . . . ? C24 N3 C13 C14 -176.4(2) . . . . ? C25 N3 C13 C14 -5.6(3) . . . . ? C24 N3 C13 C18 3.7(2) . . . . ? C25 N3 C13 C18 174.47(16) . . . . ? N3 C13 C14 C15 -178.5(2) . . . . ? C18 C13 C14 C15 1.4(3) . . . . ? C13 C14 C15 C16 1.0(4) . . . . ? C14 C15 C16 C17 -1.7(4) . . . . ? C15 C16 C17 C18 -0.1(4) . . . . ? C16 C17 C18 C13 2.4(3) . . . . ? C16 C17 C18 C19 -177.6(2) . . . . ? N3 C13 C18 C17 176.81(18) . . . . ? C14 C13 C18 C17 -3.1(3) . . . . ? N3 C13 C18 C19 -3.2(2) . . . . ? C14 C13 C18 C19 176.92(18) . . . . ? C17 C18 C19 C20 2.4(4) . . . . ? C13 C18 C19 C20 -177.6(2) . . . . ? C17 C18 C19 C24 -178.5(2) . . . . ? C13 C18 C19 C24 1.4(2) . . . . ? C24 C19 C20 C21 -0.4(3) . . . . ? C18 C19 C20 C21 178.5(2) . . . . ? C19 C20 C21 C22 -0.7(4) . . . . ? C20 C21 C22 C23 1.3(4) . . . . ? C21 C22 C23 C24 -0.6(4) . . . . ? C13 N3 C24 C23 176.1(2) . . . . ? C25 N3 C24 C23 5.0(3) . . . . ? C13 N3 C24 C19 -2.7(2) . . . . ? C25 N3 C24 C19 -173.84(16) . . . . ? C22 C23 C24 N3 -179.2(2) . . . . ? C22 C23 C24 C19 -0.5(3) . . . . ? C20 C19 C24 N3 179.96(17) . . . . ? C18 C19 C24 N3 0.7(2) . . . . ? C20 C19 C24 C23 1.1(3) . . . . ? C18 C19 C24 C23 -178.17(19) . . . . ? C13 N3 C25 C26 -94.9(3) . . . . ? C24 N3 C25 C26 74.6(3) . . . . ? Cu5 O1 C26 O2 -18.1(4) . . . . ? Cu5 O1 C26 C25 162.33(15) . . . . ? N3 C25 C26 O2 -169.3(2) . . . . ? N3 C25 C26 O1 10.3(3) . . . . ? C38 N4 C27 C28 -177.2(2) . . . . ? C39 N4 C27 C28 1.4(3) . . . . ? C38 N4 C27 C32 2.8(2) . . . . ? C39 N4 C27 C32 -178.68(16) . . . . ? N4 C27 C28 C29 -178.4(2) . . . . ? C32 C27 C28 C29 1.6(3) . . . . ? C27 C28 C29 C30 0.1(4) . . . . ? C28 C29 C30 C31 -1.0(4) . . . . ? C29 C30 C31 C32 0.1(4) . . . . ? C30 C31 C32 C27 1.5(3) . . . . ? C30 C31 C32 C33 -178.2(2) . . . . ? N4 C27 C32 C31 177.57(17) . . . . ? C28 C27 C32 C31 -2.5(3) . . . . ? N4 C27 C32 C33 -2.7(2) . . . . ? C28 C27 C32 C33 177.29(18) . . . . ? C31 C32 C33 C34 1.6(4) . . . . ? C27 C32 C33 C34 -178.1(2) . . . . ? C31 C32 C33 C38 -178.7(2) . . . . ? C27 C32 C33 C38 1.6(2) . . . . ? C38 C33 C34 C35 0.5(3) . . . . ? C32 C33 C34 C35 -179.9(2) . . . . ? C33 C34 C35 C36 -0.1(4) . . . . ? C34 C35 C36 C37 -1.3(4) . . . . ? C35 C36 C37 C38 2.1(4) . . . . ? C27 N4 C38 C37 177.6(2) . . . . ? C39 N4 C38 C37 -1.0(3) . . . . ? C27 N4 C38 C33 -1.8(2) . . . . ? C39 N4 C38 C33 179.65(16) . . . . ? C36 C37 C38 N4 179.0(2) . . . . ? C36 C37 C38 C33 -1.7(3) . . . . ? C34 C33 C38 N4 179.81(17) . . . . ? C32 C33 C38 N4 0.1(2) . . . . ? C34 C33 C38 C37 0.4(3) . . . . ? C32 C33 C38 C37 -179.31(19) . . . . ? C27 N4 C39 C40 -96.9(2) . . . . ? C38 N4 C39 C40 81.4(2) . . . . ? Cu5 O3 C40 O4 -19.5(3) . . . . ? Cu5 O3 C40 C39 157.21(15) . . . . ? N4 C39 C40 O4 -156.3(2) . . . . ? N4 C39 C40 O3 26.7(3) . . . . ?