data_skgm _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C13 H18.50 Cl2 Cu N6 O1.25' _chemical_formula_weight 413.28 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' 'Cl' 'Cl' 0.1484 0.1585 '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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.525(2) _cell_length_b 19.728(6) _cell_length_c 11.971(4) _cell_angle_alpha 90.00 _cell_angle_beta 105.121(5) _cell_angle_gamma 90.00 _cell_volume 1715.5(9) _cell_formula_units_Z 4 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.600 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 846 _exptl_absorpt_coefficient_mu 1.598 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13254 _diffrn_reflns_av_R_equivalents 0.0449 _diffrn_reflns_av_sigmaI/netI 0.0341 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 28.38 _reflns_number_total 4205 _reflns_number_gt 3744 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+1.0290P] 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_number_reflns 4205 _refine_ls_number_parameters 249 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0413 _refine_ls_R_factor_gt 0.0349 _refine_ls_wR_factor_ref 0.0881 _refine_ls_wR_factor_gt 0.0855 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.031 _refine_ls_shift/su_mean 0.001 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 Cu Cu 0.71418(3) 0.144891(11) 0.32273(2) 0.01413(7) Uani 1 1 d . . . Cl1 Cl 0.81257(7) 0.19365(3) 0.16325(4) 0.02182(11) Uani 1 1 d . . . Cl2 Cl 0.84308(8) -0.07404(3) 0.17633(6) 0.03278(14) Uani 1 1 d . . . O O 0.5981(2) 0.22311(8) 0.56994(15) 0.0331(4) Uani 1 1 d . . . H0A H 0.5081 0.2317 0.5969 0.050 Uiso 1 1 calc R . . O1W O 0.4465(4) 0.1581(2) 0.7362(9) 0.086(4) Uani 0.25 1 d PD . . H1W1 H 0.3477(4) 0.1727(12) 0.7495(18) 0.129 Uiso 0.25 1 d PD . . H1W2 H 0.5283(14) 0.1864(14) 0.770(4) 0.129 Uiso 0.25 1 d PD . . N1A N 0.5279(2) 0.07658(8) 0.23905(15) 0.0173(3) Uani 1 1 d . . . N2A N 0.4779(2) 0.19474(8) 0.32258(15) 0.0181(3) Uani 1 1 d . . . N3A N 0.5144(2) 0.01692(9) 0.18236(16) 0.0205(4) Uani 1 1 d . . . H3A H 0.611(4) -0.0041(14) 0.182(2) 0.029(7) Uiso 1 1 d . . . N1B N 0.9376(2) 0.08537(8) 0.38449(14) 0.0158(3) Uani 1 1 d . . . N2B N 0.8612(2) 0.20459(8) 0.44806(15) 0.0179(3) Uani 1 1 d . . . N3B N 1.0153(2) 0.02715(8) 0.36342(15) 0.0166(3) Uani 1 1 d . . . H3B H 0.959(3) 0.0018(14) 0.313(2) 0.022(6) Uiso 1 1 d . . . C1A C 0.2905(3) -0.06418(13) 0.0653(2) 0.0341(6) Uani 1 1 d . . . H1AA H 0.3931 -0.0962 0.0888 0.085(13) Uiso 1 1 calc R . . H1AB H 0.2670 -0.0548 -0.0177 0.053(9) Uiso 1 1 calc R . . H1AC H 0.1801 -0.0839 0.0811 0.063(10) Uiso 1 1 calc R . . C2A C 0.3383(3) 0.00025(11) 0.13157(18) 0.0227(4) Uani 1 1 d . . . C3A C 0.2297(3) 0.05163(11) 0.15494(18) 0.0222(4) Uani 1 1 d . . . H3AA H 0.0993 0.0549 0.1305 0.031(7) Uiso 1 1 calc R . . C4A C 0.3524(3) 0.09798(10) 0.22226(17) 0.0171(4) Uani 1 1 d . . . C5A C 0.3308(3) 0.16290(10) 0.27369(17) 0.0192(4) Uani 1 1 d . . . H5AA H 0.2127 0.1809 0.2711 0.021(6) Uiso 1 1 calc R . . C6A C 0.4650(3) 0.26182(10) 0.37264(19) 0.0229(4) Uani 1 1 d . . . H6AA H 0.3410 0.2672 0.3855 0.020(6) Uiso 1 1 calc R . . H6AB H 0.4799 0.2970 0.3169 0.019(6) Uiso 1 1 calc R . . C7 C 0.6088(3) 0.27258(11) 0.48624(19) 0.0234(4) Uani 1 1 d . . . H7A H 0.5853 0.3178 0.5173 0.013(5) Uiso 1 1 calc R . . C1B C 1.2968(3) -0.04243(11) 0.42093(19) 0.0229(4) Uani 1 1 d . . . H1BA H 1.2146 -0.0789 0.3828 0.038(8) Uiso 1 1 calc R . . H1BB H 1.3670 -0.0576 0.4977 0.024(6) Uiso 1 1 calc R . . H1BC H 1.3819 -0.0308 0.3743 0.032(7) Uiso 1 1 calc R . . C2B C 1.1854(3) 0.01840(10) 0.43307(17) 0.0179(4) Uani 1 1 d . . . C3B C 1.2220(3) 0.07438(10) 0.50487(18) 0.0201(4) Uani 1 1 d . . . H3BA H 1.3308 0.0835 0.5641 0.024(6) Uiso 1 1 calc R . . C4B C 1.0644(3) 0.11459(10) 0.47133(17) 0.0169(4) Uani 1 1 d . . . C5B C 1.0144(3) 0.18063(10) 0.50670(18) 0.0188(4) Uani 1 1 d . . . H5BA H 1.0913 0.2046 0.5699 0.023(6) Uiso 1 1 calc R . . C6B C 0.8048(3) 0.27270(10) 0.4744(2) 0.0229(4) Uani 1 1 d . . . H6BA H 0.8140 0.3043 0.4119 0.024(6) Uiso 1 1 calc R . . H6BB H 0.8891 0.2890 0.5475 0.028(7) Uiso 1 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 Cu 0.01272(11) 0.00927(11) 0.02023(12) -0.00067(8) 0.00398(9) 0.00073(8) Cl1 0.0210(2) 0.0209(2) 0.0247(2) 0.00544(18) 0.00810(18) -0.00021(18) Cl2 0.0273(3) 0.0201(3) 0.0496(4) -0.0173(2) 0.0076(2) -0.0004(2) O 0.0440(10) 0.0256(8) 0.0350(9) 0.0020(7) 0.0197(7) 0.0074(7) O1W 0.095(9) 0.076(8) 0.086(8) 0.011(6) 0.023(7) 0.005(7) N1A 0.0161(7) 0.0134(8) 0.0227(8) -0.0023(6) 0.0056(6) -0.0017(6) N2A 0.0175(7) 0.0136(8) 0.0236(8) 0.0024(6) 0.0063(6) 0.0033(6) N3A 0.0190(8) 0.0164(8) 0.0270(9) -0.0048(7) 0.0077(7) -0.0036(7) N1B 0.0169(7) 0.0091(7) 0.0217(8) -0.0003(6) 0.0053(6) 0.0022(6) N2B 0.0193(8) 0.0099(7) 0.0246(8) -0.0030(6) 0.0062(7) 0.0010(6) N3B 0.0171(7) 0.0100(7) 0.0230(8) -0.0014(6) 0.0059(6) 0.0019(6) C1A 0.0310(12) 0.0310(13) 0.0383(14) -0.0161(10) 0.0056(10) -0.0121(10) C2A 0.0233(10) 0.0211(10) 0.0231(10) -0.0018(8) 0.0051(8) -0.0089(8) C3A 0.0170(9) 0.0248(11) 0.0239(10) 0.0016(8) 0.0037(8) -0.0042(8) C4A 0.0145(8) 0.0175(9) 0.0194(9) 0.0040(7) 0.0044(7) 0.0002(7) C5A 0.0175(9) 0.0188(9) 0.0226(9) 0.0059(8) 0.0072(7) 0.0032(7) C6A 0.0218(10) 0.0121(9) 0.0350(11) 0.0003(8) 0.0078(9) 0.0051(7) C7 0.0269(10) 0.0144(9) 0.0298(11) -0.0032(8) 0.0091(9) 0.0049(8) C1B 0.0211(9) 0.0187(10) 0.0300(11) 0.0027(8) 0.0087(8) 0.0074(8) C2B 0.0170(9) 0.0158(9) 0.0224(9) 0.0045(7) 0.0078(7) 0.0038(7) C3B 0.0172(9) 0.0189(10) 0.0237(10) 0.0007(8) 0.0043(8) 0.0028(7) C4B 0.0166(8) 0.0135(9) 0.0206(9) 0.0003(7) 0.0047(7) 0.0009(7) C5B 0.0191(9) 0.0143(9) 0.0224(10) -0.0025(7) 0.0042(7) -0.0002(7) C6B 0.0218(10) 0.0122(9) 0.0331(11) -0.0056(8) 0.0044(8) 0.0018(8) _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 Cu N2B 1.9990(17) . ? Cu N1A 2.0131(17) . ? Cu N1B 2.0257(16) . ? Cu N2A 2.0311(17) . ? Cu Cl1 2.4199(7) . ? O C7 1.416(3) . ? O H0A 0.8400 . ? O1W H1W1 0.8500(11) . ? O1W H1W2 0.8500(11) . ? N1A N3A 1.349(2) . ? N1A C4A 1.350(2) . ? N2A C5A 1.275(3) . ? N2A C6A 1.466(3) . ? N3A C2A 1.346(3) . ? N3A H3A 0.84(3) . ? N1B N3B 1.342(2) . ? N1B C4B 1.344(3) . ? N2B C5B 1.274(3) . ? N2B C6B 1.468(3) . ? N3B C2B 1.344(3) . ? N3B H3B 0.82(3) . ? C1A C2A 1.492(3) . ? C1A H1AA 0.9800 . ? C1A H1AB 0.9800 . ? C1A H1AC 0.9800 . ? C2A C3A 1.376(3) . ? C3A C4A 1.396(3) . ? C3A H3AA 0.9500 . ? C4A C5A 1.448(3) . ? C5A H5AA 0.9500 . ? C6A C7 1.516(3) . ? C6A H6AA 0.9900 . ? C6A H6AB 0.9900 . ? C7 C6B 1.518(3) . ? C7 H7A 1.0000 . ? C1B C2B 1.493(3) . ? C1B H1BA 0.9800 . ? C1B H1BB 0.9800 . ? C1B H1BC 0.9800 . ? C2B C3B 1.382(3) . ? C3B C4B 1.396(3) . ? C3B H3BA 0.9500 . ? C4B C5B 1.449(3) . ? C5B H5BA 0.9500 . ? C6B H6BA 0.9900 . ? C6B H6BB 0.9900 . ? 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 N2B Cu N1A 160.93(7) . . ? N2B Cu N1B 79.84(7) . . ? N1A Cu N1B 101.39(7) . . ? N2B Cu N2A 91.62(7) . . ? N1A Cu N2A 80.09(7) . . ? N1B Cu N2A 157.49(7) . . ? N2B Cu Cl1 97.74(6) . . ? N1A Cu Cl1 100.96(5) . . ? N1B Cu Cl1 97.05(5) . . ? N2A Cu Cl1 104.75(5) . . ? C7 O H0A 109.5 . . ? H1W1 O1W H1W2 104.49(17) . . ? N3A N1A C4A 104.82(16) . . ? N3A N1A Cu 141.76(13) . . ? C4A N1A Cu 113.06(13) . . ? C5A N2A C6A 119.33(17) . . ? C5A N2A Cu 114.65(14) . . ? C6A N2A Cu 126.02(13) . . ? C2A N3A N1A 112.09(17) . . ? C2A N3A H3A 128.9(18) . . ? N1A N3A H3A 119.0(18) . . ? N3B N1B C4B 104.86(15) . . ? N3B N1B Cu 142.01(13) . . ? C4B N1B Cu 112.81(12) . . ? C5B N2B C6B 119.46(17) . . ? C5B N2B Cu 116.03(14) . . ? C6B N2B Cu 124.50(13) . . ? N1B N3B C2B 112.60(17) . . ? N1B N3B H3B 120.1(18) . . ? C2B N3B H3B 127.4(18) . . ? C2A C1A H1AA 109.5 . . ? C2A C1A H1AB 109.5 . . ? H1AA C1A H1AB 109.5 . . ? C2A C1A H1AC 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? N3A C2A C3A 107.17(18) . . ? N3A C2A C1A 121.4(2) . . ? C3A C2A C1A 131.5(2) . . ? C2A C3A C4A 105.13(18) . . ? C2A C3A H3AA 127.4 . . ? C4A C3A H3AA 127.4 . . ? N1A C4A C3A 110.79(18) . . ? N1A C4A C5A 115.27(17) . . ? C3A C4A C5A 133.92(18) . . ? N2A C5A C4A 116.77(18) . . ? N2A C5A H5AA 121.6 . . ? C4A C5A H5AA 121.6 . . ? N2A C6A C7 112.63(16) . . ? N2A C6A H6AA 109.1 . . ? C7 C6A H6AA 109.1 . . ? N2A C6A H6AB 109.1 . . ? C7 C6A H6AB 109.1 . . ? H6AA C6A H6AB 107.8 . . ? O C7 C6A 112.28(18) . . ? O C7 C6B 107.64(17) . . ? C6A C7 C6B 113.61(18) . . ? O C7 H7A 107.7 . . ? C6A C7 H7A 107.7 . . ? C6B C7 H7A 107.7 . . ? C2B C1B H1BA 109.5 . . ? C2B C1B H1BB 109.5 . . ? H1BA C1B H1BB 109.5 . . ? C2B C1B H1BC 109.5 . . ? H1BA C1B H1BC 109.5 . . ? H1BB C1B H1BC 109.5 . . ? N3B C2B C3B 106.63(17) . . ? N3B C2B C1B 120.73(18) . . ? C3B C2B C1B 132.61(18) . . ? C2B C3B C4B 104.98(17) . . ? C2B C3B H3BA 127.5 . . ? C4B C3B H3BA 127.5 . . ? N1B C4B C3B 110.93(17) . . ? N1B C4B C5B 115.20(16) . . ? C3B C4B C5B 133.81(18) . . ? N2B C5B C4B 116.04(18) . . ? N2B C5B H5BA 122.0 . . ? C4B C5B H5BA 122.0 . . ? N2B C6B C7 111.16(17) . . ? N2B C6B H6BA 109.4 . . ? C7 C6B H6BA 109.4 . . ? N2B C6B H6BB 109.4 . . ? C7 C6B H6BB 109.4 . . ? H6BA C6B H6BB 108.0 . . ? 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 N2B Cu N1A N3A -120.8(3) . . . . ? N1B Cu N1A N3A -28.9(2) . . . . ? N2A Cu N1A N3A 173.9(2) . . . . ? Cl1 Cu N1A N3A 70.7(2) . . . . ? N2B Cu N1A C4A 67.6(3) . . . . ? N1B Cu N1A C4A 159.41(14) . . . . ? N2A Cu N1A C4A 2.27(14) . . . . ? Cl1 Cu N1A C4A -101.00(13) . . . . ? N2B Cu N2A C5A -162.71(15) . . . . ? N1A Cu N2A C5A 0.01(15) . . . . ? N1B Cu N2A C5A -95.8(2) . . . . ? Cl1 Cu N2A C5A 98.85(15) . . . . ? N2B Cu N2A C6A 17.22(17) . . . . ? N1A Cu N2A C6A 179.94(17) . . . . ? N1B Cu N2A C6A 84.1(2) . . . . ? Cl1 Cu N2A C6A -81.22(16) . . . . ? C4A N1A N3A C2A -0.3(2) . . . . ? Cu N1A N3A C2A -172.31(17) . . . . ? N2B Cu N1B N3B -173.1(2) . . . . ? N1A Cu N1B N3B 26.2(2) . . . . ? N2A Cu N1B N3B 117.8(2) . . . . ? Cl1 Cu N1B N3B -76.5(2) . . . . ? N2B Cu N1B C4B -0.95(13) . . . . ? N1A Cu N1B C4B -161.57(13) . . . . ? N2A Cu N1B C4B -70.0(2) . . . . ? Cl1 Cu N1B C4B 95.69(13) . . . . ? N1A Cu N2B C5B 94.6(2) . . . . ? N1B Cu N2B C5B -0.88(15) . . . . ? N2A Cu N2B C5B 158.17(16) . . . . ? Cl1 Cu N2B C5B -96.71(15) . . . . ? N1A Cu N2B C6B -86.1(3) . . . . ? N1B Cu N2B C6B 178.42(17) . . . . ? N2A Cu N2B C6B -22.54(17) . . . . ? Cl1 Cu N2B C6B 82.59(16) . . . . ? C4B N1B N3B C2B 0.0(2) . . . . ? Cu N1B N3B C2B 172.50(16) . . . . ? N1A N3A C2A C3A 0.5(2) . . . . ? N1A N3A C2A C1A -179.2(2) . . . . ? N3A C2A C3A C4A -0.5(2) . . . . ? C1A C2A C3A C4A 179.2(2) . . . . ? N3A N1A C4A C3A -0.1(2) . . . . ? Cu N1A C4A C3A 174.59(14) . . . . ? N3A N1A C4A C5A -178.71(17) . . . . ? Cu N1A C4A C5A -4.0(2) . . . . ? C2A C3A C4A N1A 0.4(2) . . . . ? C2A C3A C4A C5A 178.7(2) . . . . ? C6A N2A C5A C4A 177.86(17) . . . . ? Cu N2A C5A C4A -2.2(2) . . . . ? N1A C4A C5A N2A 4.2(3) . . . . ? C3A C4A C5A N2A -174.0(2) . . . . ? C5A N2A C6A C7 140.8(2) . . . . ? Cu N2A C6A C7 -39.1(2) . . . . ? N2A C6A C7 O -57.7(2) . . . . ? N2A C6A C7 C6B 64.8(2) . . . . ? N1B N3B C2B C3B 0.2(2) . . . . ? N1B N3B C2B C1B -178.29(17) . . . . ? N3B C2B C3B C4B -0.2(2) . . . . ? C1B C2B C3B C4B 178.0(2) . . . . ? N3B N1B C4B C3B -0.1(2) . . . . ? Cu N1B C4B C3B -175.12(14) . . . . ? N3B N1B C4B C5B 177.47(17) . . . . ? Cu N1B C4B C5B 2.4(2) . . . . ? C2B C3B C4B N1B 0.2(2) . . . . ? C2B C3B C4B C5B -176.8(2) . . . . ? C6B N2B C5B C4B -176.89(18) . . . . ? Cu N2B C5B C4B 2.4(2) . . . . ? N1B C4B C5B N2B -3.3(3) . . . . ? C3B C4B C5B N2B 173.6(2) . . . . ? C5B N2B C6B C7 -131.0(2) . . . . ? Cu N2B C6B C7 49.8(2) . . . . ? O C7 C6B N2B 54.6(2) . . . . ? C6A C7 C6B N2B -70.4(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O H0A Cl1 0.84 2.36 3.1325(18) 153.0 4_566 O H0A O1W 0.84 2.35 2.845(9) 118.5 . N3A H3A Cl2 0.84(3) 2.24(3) 3.071(2) 172(3) . N3B H3B Cl2 0.82(3) 2.22(3) 3.0274(19) 172(2) . _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 28.38 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.781 _refine_diff_density_min -0.637 _refine_diff_density_rms 0.080