# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 182 _publ_contact_author_name 'Prof Susumu Kitagawa' _publ_contact_author_address ; Department of Synthetic Chemistry and Biological Chemistry Kyoto University Yoshida, Sakyo-ku Kyoto Kyoto 606-8501 KAZAKHSTAN ; _publ_contact_author_phone 81-75-753-5652 _publ_contact_author_fax 81-75-753-4979 _publ_contact_author_email kitagawa@sbchem.kyoto-u.ac.jp _publ_requested_journal 'Chem. Commun.' _publ_requested_coeditor_name ? _publ_contact_letter ; Dear Sir or Madam: Please consider this CIF as supplmentary data for a manuscript submitted to Chem. Commun. Susumu Kitagawa ; #================================================================= _publ_section_title ; A novel three-dimensional coordination polymer constructed with mixed-valence dimeric copper(I,II) units ; loop_ _publ_author_name _publ_author_address 'Tong, Ming-Liang' ; Department of Synthetic Chemistry and Biological Chemistry Graduate School of Engineering Kyoto University Yoshida, Sakyo-ku, Kyoto 606-8501 Japan ; 'Li, Li-Jun' ; Department of Synthetic Chemistry and Biological Chemistry Graduate School of Engineering Kyoto University Yoshida, Sakyo-ku, Kyoto 606-8501 Japan ; 'Mochizuki, Katsunori' ; Department of Synthetic Chemistry and Biological Chemistry Graduate School of Engineering Kyoto University Yoshida, Sakyo-ku, Kyoto 606-8501 Japan ; 'Chang, Ho-Chol' ; Department of Synthetic Chemistry and Biological Chemistry Graduate School of Engineering Kyoto University Yoshida, Sakyo-ku, Kyoto 606-8501 Japan ; 'Chen, Xiao-Ming' ; School of Chemistry and Chemical Engineering Sun Yat-Sen University Guangzhou 510275 P. R. China ; 'Li, Ying' ; National Laboratory of Applied Organic Chemistry Institute of Organic Chemistry Lanzhou University, Lanzhou 730000 P. R. China ; 'Kitagawa, Susumu' ; Department of Synthetic Chemistry and Biological Chemistry Graduate School of Engineering Kyoto University Yoshida, Sakyo-ku, Kyoto 606-8501 Japan ; #============================================================ data_complex_1 _database_code_CSD 197092 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H12 Cu2 N3 O6' _chemical_formula_weight 493.39 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables 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 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pna2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 14.148(7) _cell_length_b 9.007(5) _cell_length_c 14.649(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1866.6(16) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description polyhedral _exptl_crystal_colour 'dark blue' _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.36 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.756 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 988 _exptl_absorpt_coefficient_mu 2.320 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type Molybdenum _diffrn_radiation_source 'Sealed Tube' _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_radiation_detector CCD _diffrn_measurement_device 'Mercury CCD (2x2 bin mode)' _diffrn_measurement_method dtintegrate.ref _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16511 _diffrn_reflns_av_R_equivalents 0.0736 _diffrn_reflns_av_sigmaI/netI 0.0465 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.68 _diffrn_reflns_theta_max 29.98 _reflns_number_total 4377 _reflns_number_gt 4165 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+2.7329P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.537(17) _refine_ls_number_reflns 4377 _refine_ls_number_parameters 262 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0467 _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.1144 _refine_ls_wR_factor_gt 0.1130 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 Cu1 Cu 0.18399(3) 0.07242(4) 0.75765(3) 0.01246(11) Uani 1 d . . . Cu2 Cu 0.34112(4) 0.13365(6) 0.63011(5) 0.02976(15) Uani 1 d . . . O1 O 0.2796(2) 0.0683(3) 0.8543(2) 0.0216(6) Uani 1 d . . . O2 O 0.4036(2) 0.0905(4) 0.7603(3) 0.0305(6) Uani 1 d . . . O3 O 0.18094(19) 0.2933(3) 0.7559(3) 0.0223(5) Uani 1 d . . . O4 O 0.2935(3) 0.3367(4) 0.6522(3) 0.0389(10) Uani 1 d . . . O5 O 0.0959(2) 0.0691(3) 0.6550(2) 0.0209(6) Uani 1 d . . . O6 O 0.2173(2) 0.0299(5) 0.5616(2) 0.0334(8) Uani 1 d . . . N1 N 0.5626(2) -0.0494(4) 1.0482(3) 0.0230(7) Uani 1 d . . . N2 N 0.1993(2) 0.8469(3) 0.7421(3) 0.0214(8) Uani 1 d . . . N3 N -0.0696(2) -0.0446(4) 0.3646(2) 0.0200(7) Uani 1 d . . . C1 C 0.3677(3) 0.0700(4) 0.8363(3) 0.0179(7) Uani 1 d . . . C2 C 0.4329(3) 0.0366(4) 0.9148(3) 0.0192(7) Uani 1 d . . . C3 C 0.4044(3) -0.0496(5) 0.9880(3) 0.0279(9) Uani 1 d . . . H3A H 0.3417 -0.0793 0.9937 0.033 Uiso 1 calc R . . C4 C 0.4708(3) -0.0906(5) 1.0526(3) 0.0272(9) Uani 1 d . . . H4A H 0.4513 -0.1492 1.1014 0.033 Uiso 1 calc R . . C5 C 0.5261(3) 0.0825(5) 0.9110(3) 0.0239(8) Uani 1 d . . . H5A H 0.5469 0.1420 0.8631 0.029 Uiso 1 calc R . . C6 C 0.5878(3) 0.0395(5) 0.9785(3) 0.0276(9) Uani 1 d . . . H6A H 0.6498 0.0735 0.9760 0.033 Uiso 1 calc R . . C7 C 0.2320(3) 0.3754(4) 0.7077(3) 0.0207(8) Uani 1 d . . . C8 C 0.2193(3) 0.5408(4) 0.7185(3) 0.0215(7) Uani 1 d . . . C9 C 0.1316(3) 0.6031(4) 0.7395(3) 0.0267(10) Uani 1 d . . . H9A H 0.0785 0.5433 0.7467 0.032 Uiso 1 calc R . . C10 C 0.1249(3) 0.7555(4) 0.7492(4) 0.0297(9) Uani 1 d . . . H10A H 0.0659 0.7965 0.7613 0.036 Uiso 1 calc R . . C11 C 0.2945(3) 0.6356(5) 0.7067(4) 0.0319(11) Uani 1 d . . . H11A H 0.3533 0.5980 0.6901 0.038 Uiso 1 calc R . . C12 C 0.2829(3) 0.7859(5) 0.7193(4) 0.0303(10) Uani 1 d . . . H12A H 0.3349 0.8478 0.7117 0.036 Uiso 1 calc R . . C13 C 0.1315(3) 0.0396(5) 0.5785(3) 0.0201(8) Uani 1 d . . . C14 C 0.0621(3) 0.0095(4) 0.5023(3) 0.0191(7) Uani 1 d . . . C15 C -0.0332(3) 0.0304(6) 0.5179(3) 0.0277(9) Uani 1 d . . . H15A H -0.0548 0.0624 0.5746 0.033 Uiso 1 calc R . . C16 C -0.0964(3) 0.0026(6) 0.4470(3) 0.0311(10) Uani 1 d . . . H16A H -0.1605 0.0178 0.4575 0.037 Uiso 1 calc R . . C17 C 0.0907(3) -0.0374(5) 0.4167(3) 0.0245(8) Uani 1 d . . . H17A H 0.1546 -0.0504 0.4038 0.029 Uiso 1 calc R . . C18 C 0.0228(3) -0.0647(5) 0.3503(3) 0.0243(8) Uani 1 d . . . H18A H 0.0425 -0.0984 0.2934 0.029 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.01000(17) 0.01279(18) 0.0146(2) -0.00004(17) -0.00146(18) 0.00058(12) Cu2 0.0269(3) 0.0355(3) 0.0268(3) -0.0088(2) 0.0032(2) 0.0127(2) O1 0.0105(12) 0.0361(16) 0.0181(14) 0.0018(11) -0.0058(11) 0.0009(10) O2 0.0213(13) 0.0528(18) 0.0174(14) 0.0040(15) -0.0022(15) -0.0034(12) O3 0.0232(11) 0.0152(11) 0.0285(14) 0.0005(14) 0.0088(13) 0.0009(9) O4 0.045(2) 0.0180(15) 0.054(3) 0.0014(14) 0.0288(18) 0.0063(13) O5 0.0129(13) 0.0342(17) 0.0156(14) -0.0039(10) -0.0057(11) 0.0039(10) O6 0.0131(13) 0.062(2) 0.0249(17) -0.0124(16) -0.0008(12) -0.0016(14) N1 0.0157(15) 0.0319(18) 0.0213(18) 0.0078(13) -0.0018(13) 0.0036(13) N2 0.0197(14) 0.0124(13) 0.032(2) -0.0046(13) -0.0019(14) 0.0026(10) N3 0.0176(16) 0.0252(16) 0.0173(17) 0.0005(12) -0.0038(13) 0.0015(12) C1 0.0169(17) 0.0208(18) 0.016(2) 0.0002(12) -0.0038(14) -0.0002(13) C2 0.0127(16) 0.0246(18) 0.0202(19) 0.0037(14) -0.0029(14) 0.0022(13) C3 0.0133(17) 0.041(2) 0.029(2) 0.0110(18) -0.0006(17) -0.0029(16) C4 0.0157(18) 0.036(2) 0.030(2) 0.0137(18) -0.0010(17) -0.0023(15) C5 0.0143(17) 0.034(2) 0.024(2) 0.0080(16) -0.0025(16) -0.0031(15) C6 0.0152(18) 0.038(2) 0.030(2) 0.0152(18) -0.0051(17) -0.0046(16) C7 0.0203(17) 0.0153(17) 0.026(2) -0.0006(14) 0.0040(15) 0.0017(13) C8 0.0202(17) 0.0152(16) 0.029(2) 0.0009(14) 0.0023(16) 0.0027(14) C9 0.0197(17) 0.0182(17) 0.042(3) -0.0004(16) 0.0071(18) -0.0021(13) C10 0.0182(16) 0.0179(17) 0.053(3) -0.0029(19) 0.004(2) -0.0010(12) C11 0.0207(18) 0.021(2) 0.054(3) -0.0017(18) 0.006(2) 0.0005(15) C12 0.0177(18) 0.0197(19) 0.053(3) 0.0011(18) 0.0037(18) -0.0015(14) C13 0.0137(17) 0.0264(18) 0.020(2) 0.0005(15) -0.0009(15) 0.0015(14) C14 0.0139(16) 0.0257(18) 0.0178(18) -0.0037(14) -0.0035(14) -0.0003(13) C15 0.0167(18) 0.047(3) 0.020(2) -0.0060(18) 0.0016(15) 0.0028(17) C16 0.0150(18) 0.049(3) 0.029(2) -0.010(2) -0.0014(17) 0.0027(17) C17 0.0136(17) 0.040(2) 0.020(2) -0.0048(17) 0.0007(15) 0.0019(15) C18 0.0190(18) 0.040(2) 0.0144(19) 0.0000(15) 0.0004(15) 0.0014(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Cu1 O5 1.954(3) . ? Cu1 O1 1.958(3) . ? Cu1 O3 1.990(3) . ? Cu1 N2 2.055(3) 1_545 ? Cu1 N3 2.266(3) 2 ? Cu1 Cu2 2.9558(13) . ? Cu2 N1 1.968(4) 2_654 ? Cu2 O4 1.975(3) . ? Cu2 O2 2.138(4) . ? Cu2 O6 2.224(3) . ? O1 C1 1.274(5) . ? O2 C1 1.238(6) . ? O3 C7 1.252(5) . ? O4 C7 1.241(5) . ? O5 C13 1.257(5) . ? O6 C13 1.242(5) . ? N1 C6 1.345(5) . ? N1 C4 1.352(6) . ? N1 Cu2 1.968(4) 2_655 ? N2 C10 1.340(5) . ? N2 C12 1.347(5) . ? N2 Cu1 2.055(3) 1_565 ? N3 C16 1.333(6) . ? N3 C18 1.337(5) . ? N3 Cu1 2.266(3) 2_554 ? C1 C2 1.505(5) . ? C2 C5 1.383(5) . ? C2 C3 1.384(6) . ? C3 C4 1.384(6) . ? C3 H3A 0.9300 . ? C4 H4A 0.9300 . ? C5 C6 1.375(6) . ? C5 H5A 0.9300 . ? C6 H6A 0.9300 . ? C7 C8 1.509(5) . ? C8 C11 1.375(6) . ? C8 C9 1.397(5) . ? C9 C10 1.383(5) . ? C9 H9A 0.9300 . ? C10 H10A 0.9300 . ? C11 C12 1.376(6) . ? C11 H11A 0.9300 . ? C12 H12A 0.9300 . ? C13 C14 1.512(5) . ? C14 C15 1.381(6) . ? C14 C17 1.383(6) . ? C15 C16 1.394(6) . ? C15 H15A 0.9300 . ? C16 H16A 0.9300 . ? C17 C18 1.389(6) . ? C17 H17A 0.9300 . ? C18 H18A 0.9300 . ? 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 O5 Cu1 O1 175.51(13) . . ? O5 Cu1 O3 89.54(14) . . ? O1 Cu1 O3 92.47(14) . . ? O5 Cu1 N2 88.08(14) . 1_545 ? O1 Cu1 N2 89.35(14) . 1_545 ? O3 Cu1 N2 171.42(15) . 1_545 ? O5 Cu1 N3 94.30(13) . 2 ? O1 Cu1 N3 89.48(14) . 2 ? O3 Cu1 N3 95.96(13) . 2 ? N2 Cu1 N3 92.44(14) 1_545 2 ? O5 Cu1 Cu2 89.79(10) . . ? O1 Cu1 Cu2 86.62(10) . . ? O3 Cu1 Cu2 79.73(9) . . ? N2 Cu1 Cu2 92.01(10) 1_545 . ? N3 Cu1 Cu2 174.05(9) 2 . ? N1 Cu2 O4 133.83(15) 2_654 . ? N1 Cu2 O2 100.81(15) 2_654 . ? O4 Cu2 O2 99.41(17) . . ? N1 Cu2 O6 96.22(15) 2_654 . ? O4 Cu2 O6 101.20(17) . . ? O2 Cu2 O6 130.68(14) . . ? N1 Cu2 Cu1 146.55(12) 2_654 . ? O4 Cu2 Cu1 79.23(10) . . ? O2 Cu2 Cu1 73.33(9) . . ? O6 Cu2 Cu1 67.33(10) . . ? C1 O1 Cu1 121.8(3) . . ? C1 O2 Cu2 131.3(3) . . ? C7 O3 Cu1 125.8(3) . . ? C7 O4 Cu2 127.3(3) . . ? C13 O5 Cu1 115.7(3) . . ? C13 O6 Cu2 130.5(3) . . ? C6 N1 C4 117.1(4) . . ? C6 N1 Cu2 120.5(3) . 2_655 ? C4 N1 Cu2 122.0(3) . 2_655 ? C10 N2 C12 117.3(3) . . ? C10 N2 Cu1 121.1(3) . 1_565 ? C12 N2 Cu1 121.6(3) . 1_565 ? C16 N3 C18 117.6(4) . . ? C16 N3 Cu1 117.3(3) . 2_554 ? C18 N3 Cu1 125.1(3) . 2_554 ? O2 C1 O1 126.1(4) . . ? O2 C1 C2 117.7(4) . . ? O1 C1 C2 116.1(4) . . ? C5 C2 C3 118.5(4) . . ? C5 C2 C1 119.6(4) . . ? C3 C2 C1 121.7(4) . . ? C4 C3 C2 118.8(4) . . ? C4 C3 H3A 120.6 . . ? C2 C3 H3A 120.6 . . ? N1 C4 C3 123.1(4) . . ? N1 C4 H4A 118.5 . . ? C3 C4 H4A 118.5 . . ? C6 C5 C2 119.5(4) . . ? C6 C5 H5A 120.3 . . ? C2 C5 H5A 120.3 . . ? N1 C6 C5 123.0(4) . . ? N1 C6 H6A 118.5 . . ? C5 C6 H6A 118.5 . . ? O4 C7 O3 127.5(4) . . ? O4 C7 C8 115.4(4) . . ? O3 C7 C8 117.1(4) . . ? C11 C8 C9 117.7(4) . . ? C11 C8 C7 120.5(4) . . ? C9 C8 C7 121.7(4) . . ? C10 C9 C8 118.8(4) . . ? C10 C9 H9A 120.6 . . ? C8 C9 H9A 120.6 . . ? N2 C10 C9 123.3(4) . . ? N2 C10 H10A 118.4 . . ? C9 C10 H10A 118.4 . . ? C8 C11 C12 120.1(4) . . ? C8 C11 H11A 119.9 . . ? C12 C11 H11A 119.9 . . ? N2 C12 C11 122.6(4) . . ? N2 C12 H12A 118.7 . . ? C11 C12 H12A 118.7 . . ? O6 C13 O5 125.8(4) . . ? O6 C13 C14 118.3(4) . . ? O5 C13 C14 115.9(3) . . ? C15 C14 C17 118.6(4) . . ? C15 C14 C13 119.1(4) . . ? C17 C14 C13 122.3(4) . . ? C14 C15 C16 118.5(4) . . ? C14 C15 H15A 120.7 . . ? C16 C15 H15A 120.7 . . ? N3 C16 C15 123.4(4) . . ? N3 C16 H16A 118.3 . . ? C15 C16 H16A 118.3 . . ? C14 C17 C18 119.1(4) . . ? C14 C17 H17A 120.5 . . ? C18 C17 H17A 120.5 . . ? N3 C18 C17 122.8(4) . . ? N3 C18 H18A 118.6 . . ? C17 C18 H18A 118.6 . . ? 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 O5 Cu1 Cu2 N1 -86.8(2) . . . 2_654 ? O1 Cu1 Cu2 N1 90.5(2) . . . 2_654 ? O3 Cu1 Cu2 N1 -176.4(2) . . . 2_654 ? N2 Cu1 Cu2 N1 1.2(2) 1_545 . . 2_654 ? N3 Cu1 Cu2 N1 139.6(9) 2 . . 2_654 ? O5 Cu1 Cu2 O4 85.45(16) . . . . ? O1 Cu1 Cu2 O4 -97.25(16) . . . . ? O3 Cu1 Cu2 O4 -4.12(17) . . . . ? N2 Cu1 Cu2 O4 173.52(18) 1_545 . . . ? N3 Cu1 Cu2 O4 -48.1(9) 2 . . . ? O5 Cu1 Cu2 O2 -171.22(13) . . . . ? O1 Cu1 Cu2 O2 6.08(13) . . . . ? O3 Cu1 Cu2 O2 99.21(15) . . . . ? N2 Cu1 Cu2 O2 -83.15(15) 1_545 . . . ? N3 Cu1 Cu2 O2 55.3(9) 2 . . . ? O5 Cu1 Cu2 O6 -21.63(15) . . . . ? O1 Cu1 Cu2 O6 155.67(15) . . . . ? O3 Cu1 Cu2 O6 -111.20(16) . . . . ? N2 Cu1 Cu2 O6 66.44(15) 1_545 . . . ? N3 Cu1 Cu2 O6 -155.1(9) 2 . . . ? O5 Cu1 O1 C1 27.6(18) . . . . ? O3 Cu1 O1 C1 -88.9(3) . . . . ? N2 Cu1 O1 C1 82.7(3) 1_545 . . . ? N3 Cu1 O1 C1 175.2(3) 2 . . . ? Cu2 Cu1 O1 C1 -9.3(3) . . . . ? N1 Cu2 O2 C1 -152.0(4) 2_654 . . . ? O4 Cu2 O2 C1 69.7(4) . . . . ? O6 Cu2 O2 C1 -44.0(5) . . . . ? Cu1 Cu2 O2 C1 -5.9(4) . . . . ? O5 Cu1 O3 C7 -86.3(4) . . . . ? O1 Cu1 O3 C7 89.7(4) . . . . ? N2 Cu1 O3 C7 -12.5(12) 1_545 . . . ? N3 Cu1 O3 C7 179.4(4) 2 . . . ? Cu2 Cu1 O3 C7 3.5(4) . . . . ? N1 Cu2 O4 C7 -179.1(4) 2_654 . . . ? O2 Cu2 O4 C7 -64.1(5) . . . . ? O6 Cu2 O4 C7 70.9(5) . . . . ? Cu1 Cu2 O4 C7 6.8(4) . . . . ? O1 Cu1 O5 C13 -13.0(18) . . . . ? O3 Cu1 O5 C13 103.6(3) . . . . ? N2 Cu1 O5 C13 -68.2(3) 1_545 . . . ? N3 Cu1 O5 C13 -160.5(3) 2 . . . ? Cu2 Cu1 O5 C13 23.9(3) . . . . ? N1 Cu2 O6 C13 -178.7(4) 2_654 . . . ? O4 Cu2 O6 C13 -41.7(4) . . . . ? O2 Cu2 O6 C13 71.3(5) . . . . ? Cu1 Cu2 O6 C13 31.5(4) . . . . ? Cu2 O2 C1 O1 1.0(6) . . . . ? Cu2 O2 C1 C2 177.9(3) . . . . ? Cu1 O1 C1 O2 8.4(6) . . . . ? Cu1 O1 C1 C2 -168.5(3) . . . . ? O2 C1 C2 C5 24.1(6) . . . . ? O1 C1 C2 C5 -158.7(4) . . . . ? O2 C1 C2 C3 -150.6(4) . . . . ? O1 C1 C2 C3 26.6(6) . . . . ? C5 C2 C3 C4 -2.2(7) . . . . ? C1 C2 C3 C4 172.6(4) . . . . ? C6 N1 C4 C3 2.2(7) . . . . ? Cu2 N1 C4 C3 -170.5(4) 2_655 . . . ? C2 C3 C4 N1 0.6(8) . . . . ? C3 C2 C5 C6 1.2(7) . . . . ? C1 C2 C5 C6 -173.7(4) . . . . ? C4 N1 C6 C5 -3.4(7) . . . . ? Cu2 N1 C6 C5 169.5(4) 2_655 . . . ? C2 C5 C6 N1 1.8(7) . . . . ? Cu2 O4 C7 O3 -6.9(8) . . . . ? Cu2 O4 C7 C8 172.1(3) . . . . ? Cu1 O3 C7 O4 0.2(7) . . . . ? Cu1 O3 C7 C8 -178.8(3) . . . . ? O4 C7 C8 C11 -30.7(7) . . . . ? O3 C7 C8 C11 148.4(5) . . . . ? O4 C7 C8 C9 148.4(5) . . . . ? O3 C7 C8 C9 -32.5(6) . . . . ? C11 C8 C9 C10 -1.4(7) . . . . ? C7 C8 C9 C10 179.4(4) . . . . ? C12 N2 C10 C9 3.8(8) . . . . ? Cu1 N2 C10 C9 -179.9(4) 1_565 . . . ? C8 C9 C10 N2 -1.9(8) . . . . ? C9 C8 C11 C12 2.7(8) . . . . ? C7 C8 C11 C12 -178.1(5) . . . . ? C10 N2 C12 C11 -2.4(8) . . . . ? Cu1 N2 C12 C11 -178.7(4) 1_565 . . . ? C8 C11 C12 N2 -0.9(9) . . . . ? Cu2 O6 C13 O5 -25.7(7) . . . . ? Cu2 O6 C13 C14 156.1(3) . . . . ? Cu1 O5 C13 O6 -8.8(6) . . . . ? Cu1 O5 C13 C14 169.3(3) . . . . ? O6 C13 C14 C15 -175.2(4) . . . . ? O5 C13 C14 C15 6.5(6) . . . . ? O6 C13 C14 C17 4.2(6) . . . . ? O5 C13 C14 C17 -174.1(4) . . . . ? C17 C14 C15 C16 0.4(7) . . . . ? C13 C14 C15 C16 179.8(4) . . . . ? C18 N3 C16 C15 -0.6(7) . . . . ? Cu1 N3 C16 C15 -177.3(4) 2_554 . . . ? C14 C15 C16 N3 0.6(8) . . . . ? C15 C14 C17 C18 -1.4(7) . . . . ? C13 C14 C17 C18 179.2(4) . . . . ? C16 N3 C18 C17 -0.5(7) . . . . ? Cu1 N3 C18 C17 175.9(3) 2_554 . . . ? C14 C17 C18 N3 1.5(7) . . . . ? _diffrn_measured_fraction_theta_max 0.853 _diffrn_reflns_theta_full 29.98 _diffrn_measured_fraction_theta_full 0.853 _refine_diff_density_max 0.846 _refine_diff_density_min -0.948 _refine_diff_density_rms 0.098 #_eof #End of Crystallographic Information File