Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_General _journal_coden_Cambridge 182 _audit_creation_date 'Thu Aug 2 13:25:27 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ data_{[ZnCu(24pydca)2(H2O)3(DMF)](DMF)}n _database_code_CSD 168984 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C20 H26 Cu N4 O13 Zn ' _chemical_formula_moiety '?' _chemical_formula_weight 659.37 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 10.5857(9) _cell_length_b 20.308(2) _cell_length_c 6.3289(6) _cell_angle_alpha 92.801(4) _cell_angle_beta 107.034(4) _cell_angle_gamma 92.175(5) _cell_volume 1297.3(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5561 _cell_measurement_theta_min 2.9 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'sky-blue' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.080 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.688 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.817 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.679 _exptl_absorpt_correction_T_max 0.865 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 11493 _diffrn_reflns_av_R_equivalents 0.049 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9685 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9685 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 7 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5752 _reflns_number_gt 4088 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0478 _refine_ls_wR_factor_ref 0.1097 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4088 _refine_ls_number_parameters 355 _refine_ls_goodness_of_fit_ref 1.240 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0005 _refine_diff_density_max 0.85 _refine_diff_density_min -0.45 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Cu' 'Cu' 0.320 1.265 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Zn' 'Zn' 0.284 1.430 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn(1) Zn 0.25724(5) 0.18086(2) 0.26858(8) 0.0234(1) Uani 1.00 d . . . Cu(1) Cu 1.0000 0.0000 1.0000 0.0266(2) Uani 1.00 d S . . Cu(2) Cu 0.0000 0.5000 1.0000 0.0257(2) Uani 1.00 d S . . O(1) O 1.0295(3) 0.0497(1) 0.7592(5) 0.0283(8) Uani 1.00 d . . . O(2) O 0.9204(3) 0.1077(2) 0.4764(5) 0.0406(9) Uani 1.00 d . . . O(3) O 0.4218(3) 0.1321(1) 0.4032(5) 0.0321(8) Uani 1.00 d . . . O(4) O 0.3425(3) 0.0664(2) 0.6129(6) 0.0429(10) Uani 1.00 d . . . O(5) O 0.1401(3) 0.4640(1) 1.2354(5) 0.0310(8) Uani 1.00 d . . . O(6) O 0.2838(3) 0.3846(2) 1.2930(5) 0.0367(8) Uani 1.00 d . . . O(7) O 0.1133(3) 0.2485(2) 0.2899(5) 0.0348(9) Uani 1.00 d . . . O(8) O 0.2533(3) 0.2284(1) 0.6126(5) 0.0340(8) Uani 1.00 d . . . O(9) O 0.1277(3) 0.0984(1) 0.3006(5) 0.0276(7) Uani 1.00 d . . . O(10) O 0.2140(4) 0.1564(2) -0.0600(5) 0.0421(9) Uani 1.00 d . . . O(11) O 0.3812(3) 0.2619(1) 0.2499(5) 0.0318(8) Uani 1.00 d . . . O(12) O 0.6152(4) 0.2719(2) 0.5592(7) 0.067(1) Uani 1.00 d . . . O(13) O 0.8212(4) 0.4299(2) 0.0815(6) 0.055(1) Uani 1.00 d . . . N(1) N 0.8231(3) 0.0374(2) 0.9056(6) 0.0248(9) Uani 1.00 d . . . N(2) N 0.0343(3) 0.4261(2) 0.8133(5) 0.0239(8) Uani 1.00 d . . . N(3) N 0.7260(5) 0.2423(2) 0.8998(7) 0.049(1) Uani 1.00 d . . . N(4) N 0.5984(4) 0.4141(2) -0.0176(8) 0.055(1) Uani 1.00 d . . . C(1) C 0.8029(4) 0.0675(2) 0.7146(7) 0.025(1) Uani 1.00 d . . . C(2) C 0.6799(4) 0.0884(2) 0.5977(7) 0.025(1) Uani 1.00 d . . . C(3) C 0.5743(4) 0.0778(2) 0.6827(7) 0.026(1) Uani 1.00 d . . . C(4) C 0.5981(4) 0.0504(2) 0.8871(8) 0.037(1) Uani 1.00 d . . . C(5) C 0.7234(4) 0.0300(2) 0.9938(8) 0.035(1) Uani 1.00 d . . . C(6) C 0.9252(4) 0.0763(2) 0.6391(7) 0.025(1) Uani 1.00 d . . . C(7) C 0.4335(4) 0.0935(2) 0.5544(7) 0.028(1) Uani 1.00 d . . . C(8) C 0.1297(4) 0.3885(2) 0.9309(6) 0.0231(10) Uani 1.00 d . . . C(9) C 0.1689(4) 0.3334(2) 0.8339(7) 0.026(1) Uani 1.00 d . . . C(10) C 0.1106(4) 0.3170(2) 0.6075(7) 0.026(1) Uani 1.00 d . . . C(11) C 0.0137(4) 0.3564(2) 0.4885(7) 0.029(1) Uani 1.00 d . . . C(12) C -0.0212(4) 0.4102(2) 0.5984(7) 0.029(1) Uani 1.00 d . . . C(13) C 0.1909(4) 0.4129(2) 1.1744(7) 0.026(1) Uani 1.00 d . . . C(14) C 0.1616(4) 0.2604(2) 0.4970(7) 0.028(1) Uani 1.00 d . . . C(15) C 0.7275(10) 0.2214(4) 1.116(1) 0.093(3) Uani 1.00 d . . . C(16) C 0.8555(6) 0.2534(4) 0.856(1) 0.070(2) Uani 1.00 d . . . C(17) C 0.6176(6) 0.2522(3) 0.742(1) 0.053(2) Uani 1.00 d . . . C(18) C 0.4715(6) 0.4063(4) -0.193(1) 0.089(3) Uani 1.00 d . . . C(19) C 0.5971(8) 0.4076(5) 0.213(2) 0.099(3) Uani 1.00 d . . . C(20) C 0.7115(5) 0.4245(3) -0.0561(9) 0.047(2) Uani 1.00 d . . . H(1) H 0.6683 0.1094 0.4629 0.0287 Uiso 1.00 calc . . . H(2) H 0.5288 0.0455 0.9535 0.0432 Uiso 1.00 calc . . . H(3) H 0.7386 0.0105 1.1320 0.0415 Uiso 1.00 calc . . . H(4) H 0.2345 0.3069 0.9200 0.0308 Uiso 1.00 calc . . . H(5) H -0.0280 0.3467 0.3349 0.0343 Uiso 1.00 calc . . . H(6) H -0.0879 0.4369 0.5167 0.0342 Uiso 1.00 calc . . . H(7) H 0.6788 0.1804 1.0997 0.1094 Uiso 1.00 calc . . . H(8) H 0.6888 0.2537 1.1875 0.1094 Uiso 1.00 calc . . . H(9) H 0.8164 0.2167 1.2020 0.1094 Uiso 1.00 calc . . . H(10) H 0.9248 0.2444 0.9831 0.0830 Uiso 1.00 calc . . . H(11) H 0.8583 0.2252 0.7337 0.0830 Uiso 1.00 calc . . . H(12) H 0.8653 0.2982 0.8229 0.0830 Uiso 1.00 calc . . . H(13) H 0.5352 0.2436 0.7699 0.0631 Uiso 1.00 calc . . . H(14) H 0.4574 0.4452 -0.2719 0.1054 Uiso 1.00 calc . . . H(15) H 0.4021 0.3990 -0.1281 0.1054 Uiso 1.00 calc . . . H(16) H 0.4729 0.3697 -0.2911 0.1054 Uiso 1.00 calc . . . H(17) H 0.5081 0.4001 0.2149 0.1178 Uiso 1.00 calc . . . H(18) H 0.6471 0.3714 0.2717 0.1178 Uiso 1.00 calc . . . H(19) H 0.6341 0.4470 0.2987 0.1178 Uiso 1.00 calc . . . H(20) H 0.7088 0.4284 -0.2063 0.0559 Uiso 1.00 calc . . . 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) 0.0218(3) 0.0235(2) 0.0253(3) 0.0072(2) 0.0069(2) 0.0032(2) Cu(1) 0.0174(4) 0.0333(4) 0.0317(4) 0.0093(3) 0.0078(3) 0.0168(3) Cu(2) 0.0285(4) 0.0248(4) 0.0217(4) 0.0110(3) 0.0034(3) -0.0007(3) O(1) 0.017(1) 0.037(2) 0.031(2) 0.006(1) 0.006(1) 0.014(1) O(2) 0.033(2) 0.056(2) 0.041(2) 0.016(2) 0.019(2) 0.025(2) O(3) 0.023(2) 0.035(2) 0.042(2) 0.010(1) 0.011(1) 0.016(1) O(4) 0.020(2) 0.053(2) 0.057(2) 0.005(1) 0.010(1) 0.027(2) O(5) 0.037(2) 0.029(2) 0.024(1) 0.010(1) 0.002(1) -0.001(1) O(6) 0.037(2) 0.035(2) 0.031(2) 0.014(1) -0.003(1) 0.001(1) O(7) 0.040(2) 0.035(2) 0.031(2) 0.009(1) 0.011(1) -0.005(1) O(8) 0.038(2) 0.032(2) 0.035(2) 0.013(1) 0.014(1) 0.005(1) O(9) 0.026(1) 0.030(1) 0.030(2) 0.001(1) 0.013(1) 0.003(1) O(10) 0.057(2) 0.041(2) 0.027(2) -0.012(2) 0.014(2) -0.005(1) O(11) 0.028(2) 0.028(2) 0.037(2) 0.003(1) 0.006(1) 0.009(1) O(12) 0.049(2) 0.076(3) 0.061(3) -0.003(2) -0.007(2) 0.019(2) O(13) 0.034(2) 0.080(3) 0.048(2) -0.007(2) 0.006(2) 0.016(2) N(1) 0.020(2) 0.027(2) 0.030(2) 0.006(1) 0.009(1) 0.010(2) N(2) 0.025(2) 0.024(2) 0.022(2) 0.007(1) 0.005(1) 0.002(1) N(3) 0.051(3) 0.043(2) 0.044(2) 0.001(2) 0.001(2) 0.005(2) N(4) 0.032(2) 0.064(3) 0.066(3) -0.007(2) 0.011(2) 0.014(3) C(1) 0.024(2) 0.024(2) 0.028(2) 0.007(2) 0.009(2) 0.008(2) C(2) 0.021(2) 0.028(2) 0.025(2) 0.006(2) 0.005(2) 0.008(2) C(3) 0.022(2) 0.023(2) 0.035(2) 0.003(2) 0.010(2) 0.007(2) C(4) 0.025(2) 0.043(3) 0.050(3) 0.011(2) 0.021(2) 0.024(2) C(5) 0.031(2) 0.045(3) 0.036(2) 0.010(2) 0.015(2) 0.021(2) C(6) 0.022(2) 0.030(2) 0.028(2) 0.003(2) 0.011(2) 0.007(2) C(7) 0.020(2) 0.028(2) 0.036(2) 0.003(2) 0.008(2) 0.005(2) C(8) 0.022(2) 0.025(2) 0.023(2) 0.004(2) 0.008(2) 0.002(2) C(9) 0.031(2) 0.023(2) 0.026(2) 0.009(2) 0.007(2) 0.005(2) C(10) 0.027(2) 0.025(2) 0.027(2) 0.002(2) 0.010(2) 0.002(2) C(11) 0.032(2) 0.031(2) 0.022(2) 0.005(2) 0.004(2) 0.002(2) C(12) 0.028(2) 0.030(2) 0.026(2) 0.010(2) 0.002(2) 0.004(2) C(13) 0.023(2) 0.026(2) 0.027(2) 0.003(2) 0.006(2) 0.001(2) C(14) 0.035(2) 0.023(2) 0.030(2) 0.003(2) 0.016(2) 0.003(2) C(15) 0.135(7) 0.078(5) 0.056(4) -0.015(5) 0.015(4) 0.015(4) C(16) 0.044(4) 0.084(5) 0.065(4) 0.000(3) -0.010(3) 0.001(4) C(17) 0.042(3) 0.047(3) 0.065(4) -0.003(3) 0.008(3) 0.003(3) C(18) 0.038(3) 0.095(5) 0.112(6) -0.008(3) -0.007(4) -0.007(5) C(19) 0.067(5) 0.134(7) 0.114(7) 0.006(5) 0.047(5) 0.038(6) C(20) 0.036(3) 0.059(3) 0.044(3) -0.006(2) 0.006(2) 0.008(3) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution MITHRIL90 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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(3) 2.021(3) . . yes Zn(1) O(7) 2.119(3) . . yes Zn(1) O(8) 2.351(3) . . yes Zn(1) O(9) 2.178(3) . . yes Zn(1) O(10) 2.026(3) . . yes Zn(1) O(11) 2.096(3) . . yes Cu(1) O(1) 1.961(3) . . yes Cu(1) O(1) 1.961(3) . 2_757 yes Cu(1) O(9) 2.713(3) . 1_656 yes Cu(1) O(9) 2.713(3) . 2_656 yes Cu(1) N(1) 1.984(3) . . yes Cu(1) N(1) 1.984(3) . 2_757 yes Cu(2) O(5) 1.961(3) . . yes Cu(2) O(5) 1.961(3) . 2_567 yes Cu(2) O(13) 2.513(4) . 1_456 yes Cu(2) O(13) 2.513(4) . 2_666 yes Cu(2) N(2) 1.976(3) . . yes Cu(2) N(2) 1.976(3) . 2_567 yes O(1) O(10) 2.818(4) . 1_656 yes O(1) C(6) 1.297(4) . . yes O(2) O(9) 2.744(4) . 1_655 yes O(2) C(6) 1.227(5) . . yes O(3) C(7) 1.248(5) . . yes O(4) O(9) 2.665(4) . . yes O(4) C(7) 1.247(5) . . yes O(5) C(13) 1.280(5) . . yes O(6) O(11) 2.764(4) . 1_556 yes O(6) C(13) 1.230(5) . . yes O(7) C(14) 1.266(5) . . yes O(8) O(10) 2.713(5) . 1_556 yes O(8) C(14) 1.257(5) . . yes O(11) O(12) 2.662(5) . . yes O(12) C(17) 1.236(7) . . yes O(13) C(20) 1.228(6) . . yes N(1) C(1) 1.346(5) . . yes N(1) C(5) 1.338(5) . . yes N(2) C(8) 1.353(5) . . yes N(2) C(12) 1.331(5) . . yes N(3) C(15) 1.447(9) . . yes N(3) C(16) 1.487(8) . . yes N(3) C(17) 1.312(7) . . yes N(4) C(18) 1.469(8) . . yes N(4) C(19) 1.475(9) . . yes N(4) C(20) 1.301(7) . . yes C(1) C(2) 1.390(5) . . yes C(1) C(6) 1.513(5) . . yes C(2) C(3) 1.389(6) . . yes C(3) C(4) 1.391(6) . . yes C(3) C(7) 1.528(5) . . yes C(4) C(5) 1.390(6) . . yes C(8) C(9) 1.385(5) . . yes C(8) C(13) 1.535(5) . . yes C(9) C(10) 1.401(6) . . yes C(10) C(11) 1.388(6) . . yes C(10) C(14) 1.513(6) . . yes C(11) C(12) 1.385(6) . . 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(3) Zn(1) O(7) 152.2(1) . . . yes O(3) Zn(1) O(8) 93.3(1) . . . yes O(3) Zn(1) O(9) 92.3(1) . . . yes O(3) Zn(1) O(10) 103.7(1) . . . yes O(3) Zn(1) O(11) 87.9(1) . . . yes O(7) Zn(1) O(8) 59.0(1) . . . yes O(7) Zn(1) O(9) 90.8(1) . . . yes O(7) Zn(1) O(10) 104.0(1) . . . yes O(7) Zn(1) O(11) 87.9(1) . . . yes O(8) Zn(1) O(9) 90.3(1) . . . yes O(8) Zn(1) O(10) 163.0(1) . . . yes O(8) Zn(1) O(11) 87.4(1) . . . yes O(9) Zn(1) O(10) 89.9(1) . . . yes O(9) Zn(1) O(11) 177.7(1) . . . yes O(10) Zn(1) O(11) 92.3(1) . . . yes O(1) Cu(1) O(1) 180.0 . . 2_757 yes O(1) Cu(1) O(9) 90.5(1) . . 1_656 yes O(1) Cu(1) O(9) 89.5(1) . . 2_656 yes O(1) Cu(1) N(1) 83.2(1) . . . yes O(1) Cu(1) N(1) 96.8(1) . . 2_757 yes O(1) Cu(1) O(9) 89.5(1) 2_757 . 1_656 yes O(1) Cu(1) O(9) 90.5(1) 2_757 . 2_656 yes O(1) Cu(1) N(1) 96.8(1) 2_757 . . yes O(1) Cu(1) N(1) 83.2(1) 2_757 . 2_757 yes O(9) Cu(1) O(9) 180.0 1_656 . 2_656 yes O(9) Cu(1) N(1) 98.3(1) 1_656 . . yes O(9) Cu(1) N(1) 81.7(1) 1_656 . 2_757 yes O(9) Cu(1) N(1) 81.7(1) 2_656 . . yes O(9) Cu(1) N(1) 98.3(1) 2_656 . 2_757 yes N(1) Cu(1) N(1) 180.0 . . 2_757 yes O(5) Cu(2) O(5) 180.0 . . 2_567 yes O(5) Cu(2) O(13) 92.9(1) . . 1_456 yes O(5) Cu(2) O(13) 87.1(1) . . 2_666 yes O(5) Cu(2) N(2) 84.2(1) . . . yes O(5) Cu(2) N(2) 95.8(1) . . 2_567 yes O(5) Cu(2) O(13) 87.1(1) 2_567 . 1_456 yes O(5) Cu(2) O(13) 92.9(1) 2_567 . 2_666 yes O(5) Cu(2) N(2) 95.8(1) 2_567 . . yes O(5) Cu(2) N(2) 84.2(1) 2_567 . 2_567 yes O(13) Cu(2) O(13) 180.0 1_456 . 2_666 yes O(13) Cu(2) N(2) 90.0(1) 1_456 . . yes O(13) Cu(2) N(2) 90.0(1) 1_456 . 2_567 yes O(13) Cu(2) N(2) 90.0(1) 2_666 . . yes O(13) Cu(2) N(2) 90.0(1) 2_666 . 2_567 yes N(2) Cu(2) N(2) 180.0 . . 2_567 yes Cu(1) O(1) O(10) 109.3(1) . . 1_656 yes Cu(1) O(1) C(6) 114.4(2) . . . yes O(10) O(1) C(6) 105.0(3) 1_656 . . yes O(9) O(2) C(6) 117.0(3) 1_655 . . yes Zn(1) O(3) C(7) 124.4(3) . . . yes O(9) O(4) C(7) 102.2(3) . . . yes Cu(2) O(5) C(13) 114.7(3) . . . yes O(11) O(6) C(13) 132.4(3) 1_556 . . yes Zn(1) O(7) C(14) 94.1(2) . . . yes Zn(1) O(8) O(10) 123.0(1) . . 1_556 yes Zn(1) O(8) C(14) 83.9(2) . . . yes O(10) O(8) C(14) 120.4(3) 1_556 . . yes Zn(1) O(9) Cu(1) 130.1(1) . . 1_454 yes Zn(1) O(9) O(2) 125.3(1) . . 1_455 yes Zn(1) O(9) O(4) 83.2(1) . . . yes Cu(1) O(9) O(2) 92.6(1) 1_454 . 1_455 yes Cu(1) O(9) O(4) 116.4(1) 1_454 . . yes O(2) O(9) O(4) 109.5(1) 1_455 . . yes Zn(1) O(10) O(1) 118.0(1) . . 1_454 yes Zn(1) O(10) O(8) 129.5(2) . . 1_554 yes O(1) O(10) O(8) 110.3(1) 1_454 . 1_554 yes Zn(1) O(11) O(6) 115.7(1) . . 1_554 yes Zn(1) O(11) O(12) 115.1(2) . . . yes O(6) O(11) O(12) 102.5(2) 1_554 . . yes O(11) O(12) C(17) 116.3(4) . . . yes Cu(2) O(13) C(20) 118.5(3) 1_654 . . yes Cu(1) N(1) C(1) 112.0(3) . . . yes Cu(1) N(1) C(5) 128.3(3) . . . yes C(1) N(1) C(5) 119.3(3) . . . yes Cu(2) N(2) C(8) 111.5(3) . . . yes Cu(2) N(2) C(12) 129.5(3) . . . yes C(8) N(2) C(12) 119.0(3) . . . yes C(15) N(3) C(16) 117.7(5) . . . yes C(15) N(3) C(17) 123.8(6) . . . yes C(16) N(3) C(17) 118.5(5) . . . yes C(18) N(4) C(19) 117.9(6) . . . yes C(18) N(4) C(20) 123.3(6) . . . yes C(19) N(4) C(20) 118.8(5) . . . yes N(1) C(1) C(2) 122.5(4) . . . yes N(1) C(1) C(6) 114.2(3) . . . yes C(2) C(1) C(6) 123.3(4) . . . yes C(1) C(2) C(3) 118.4(4) . . . yes C(2) C(3) C(4) 118.6(4) . . . yes C(2) C(3) C(7) 121.6(4) . . . yes C(3) C(4) C(5) 119.9(4) . . . yes N(1) C(5) C(4) 121.1(4) . . . yes O(1) C(6) O(2) 125.2(4) . . . yes O(1) C(6) C(1) 115.2(3) . . . yes O(2) C(6) C(1) 119.6(3) . . . yes O(3) C(7) O(4) 127.0(4) . . . yes O(3) C(7) C(3) 116.7(4) . . . yes O(4) C(7) C(3) 116.3(4) . . . yes N(2) C(8) C(9) 121.5(3) . . . yes N(2) C(8) C(13) 114.6(3) . . . yes C(9) C(8) C(13) 123.8(3) . . . yes C(8) C(9) C(10) 119.3(3) . . . yes C(9) C(10) C(11) 118.5(4) . . . yes C(9) C(10) C(14) 119.4(3) . . . yes C(11) C(10) C(14) 122.0(4) . . . yes C(10) C(11) C(12) 118.6(4) . . . yes N(2) C(12) C(11) 123.0(3) . . . yes O(5) C(13) O(6) 125.1(4) . . . yes O(5) C(13) C(8) 114.9(3) . . . yes O(6) C(13) C(8) 119.9(4) . . . yes O(7) C(14) O(8) 122.4(4) . . . yes O(7) C(14) C(10) 118.7(4) . . . yes O(8) C(14) C(10) 118.8(4) . . . yes O(12) C(17) N(3) 124.5(6) . . . yes O(13) C(20) N(4) 126.8(5) . . . 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 Cu(1) O(9) 2.713(3) . 1_656 ? Cu(1) O(9) 2.713(3) . 2_656 ? Cu(2) O(13) 2.513(4) . 1_456 ? Cu(2) O(13) 2.513(4) . 2_666 ? O(1) O(10) 2.818(4) . 1_656 ? O(1) N(1) 2.619(4) . . ? O(2) O(9) 2.744(4) . 1_655 ? O(4) O(9) 2.665(4) . . ? O(5) N(2) 2.639(4) . . ? O(6) O(11) 2.764(4) . 1_556 ? O(8) O(10) 2.713(5) . 1_556 ? O(11) O(12) 2.662(5) . . ? Cu(2) O(13) 2.513(4) . 1_456 ? Cu(2) O(13) 2.513(4) . 2_666 ? O(2) O(9) 2.744(4) . 1_655 ? O(5) O(13) 3.110(5) . 2_666 ? O(5) C(20) 3.148(6) . 2_666 ? O(6) O(11) 2.764(4) . 1_556 ? O(8) O(10) 2.713(5) . 1_556 ? O(11) O(12) 2.662(5) . . ? O(13) N(2) 3.196(5) . 2_666 ? O(13) N(2) 3.197(5) . 1_654 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------