# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1685 data_global #======================================================================= #======================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; Dr. H. Kooijman ; _publ_contact_author_address # Address for crystallographic correspondence ; Bijvoet Center for Biomolecular Research Department of Crystal and Structural Chemistry Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands ; _publ_contact_author_email 'h.kooijman@chem.uu.nl' _publ_contact_author_fax '+31 30 2533940' _publ_contact_author_phone '+31 30 2532533' _publ_requested_journal 'J. Chem. Soc. Dalton Trans.' #======================================================================= #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; Dimetallic complexes derived from a Novel Dinucleating Chelating Symmetric Triazole Ligand; X-ray Crystal Structure, Magnetic Properties and EPR Study of Bis[mu-3,5-diacetylamino-1,2,4- triazolato-O',N1,N2,O"]-bis[(nitrato)(aqua)copper(II)] ; loop_ _publ_author_name 'Sacramento Ferrer' 'Jaap G. Haasnoot' 'Petra J. van Koningsbruggen' 'Jan Reedijk' 'Huub Kooijman' 'Anthony L. Spek' #======================================================================= #======================================================================= data_s594a #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H18 Cu2 N12 O12' _chemical_formula_structural ? _chemical_formula_sum 'C12 H18 Cu2 N12 O12' _chemical_formula_weight 649.48 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' Cu Cu 0.3201 1.2651 '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' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 7.221(8) _cell_length_b 8.463(13) _cell_length_c 10.585(12) _cell_angle_alpha 103.69(11) _cell_angle_beta 98.36(9) _cell_angle_gamma 110.57(11) _cell_volume 569.5(14) _cell_formula_units_Z 1 _cell_measurement_temperature 298 _cell_measurement_reflns_used 19 _cell_measurement_theta_min 7.45 _cell_measurement_theta_max 14.63 _cell_special_details ; ? ; _exptl_crystal_description block _exptl_crystal_colour ? _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.894 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 328 _exptl_absorpt_coefficient_mu 1.96 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 298 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator 'Zr-filter' _diffrn_measurement_device_type 'Enraf-Nonius CAD4-F' _diffrn_measurement_method '\w/2\q-scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% '<1' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 0 2 1 0 2 # number of measured reflections (redundant set) _diffrn_reflns_number 3927 _diffrn_reflns_av_R_equivalents 0.074 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.0 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 2610 # number of observed reflections (> n sig(I)) _reflns_number_gt 1439 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'Locally modified CAD4-Version 5 Software' _computing_cell_refinement 'SET4 (de Boer & Duisenberg, 1984)' _computing_data_reduction 'HELENA (Spek, 1997)' _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material 'PLATON (Spek, 1990)' #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _refine_ls_structure_factor_coef ? _refine_ls_matrix_type ? _refine_ls_weighting_scheme ' ? ' _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment 'H-atom refinement: see text ' _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack none _refine_ls_number_reflns ? _refine_ls_number_parameters 179 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.090 _refine_ls_wR_factor_ref ? _refine_ls_wR_factor_gt 0.119 _refine_ls_goodness_of_fit_ref 2.1 _refine_ls_restrained_S_all ? _refine_ls_shift/su_max 0.409 _refine_ls_shift/su_mean 0.021 _refine_diff_density_max 2.55 _refine_diff_density_min -1.15 _refine_diff_density_rms ? #======================================================================= # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cu Cu Uani 1.0919(2) 0.9708(2) 0.16988(16) 1.000 0.0254(4) O1 O Uani 0.9699(12) 0.8840(12) 0.3082(8) 1.000 0.036(3) O2 O Uani 0.6529(12) 0.9407(13) -0.3102(9) 1.000 0.043(3) O3 O Uani 1.0478(19) 1.2546(16) 0.2753(13) 1.000 0.062(5) O4 O Uani 0.9948(18) 1.4757(16) 0.2411(13) 1.000 0.060(5) O5 O Uani 1.2856(15) 1.4665(18) 0.2362(14) 1.000 0.081(5) O6 O Uani 1.1099(17) 0.7096(15) 0.0848(12) 1.000 0.058(4) N1 N Uani 0.6364(14) 0.7251(15) 0.1959(10) 1.000 0.039(4) N2 N Uani 0.4755(14) 0.7356(15) -0.0100(11) 1.000 0.036(3) N3 N Uani 0.8117(14) 0.8811(14) 0.0589(10) 1.000 0.030(3) N4 N Uani 0.7461(13) 0.9085(14) -0.0644(10) 1.000 0.027(3) N5 N Uani 0.4169(14) 0.7944(15) -0.2155(10) 1.000 0.037(4) N6 N Uani 1.1128(16) 1.3988(15) 0.2509(11) 1.000 0.037(3) C1 C Uani 0.7561(19) 0.701(2) 0.4143(13) 1.000 0.043(5) C2 C Uani 0.7962(19) 0.7793(17) 0.3029(12) 1.000 0.032(4) C3 C Uani 0.6477(17) 0.7838(16) 0.0836(12) 1.000 0.027(3) C4 C Uani 0.5475(17) 0.8184(17) -0.0963(12) 1.000 0.030(4) C5 C Uani 0.4731(18) 0.8523(17) -0.3157(12) 1.000 0.032(4) C6 C Uani 0.307(2) 0.805(2) -0.4362(13) 1.000 0.044(5) H11 H Uiso 0.6156(19) 0.623(2) 0.4340(13) 1.000 0.08(2) H12 H Uiso 0.8586(19) 0.634(2) 0.4159(13) 1.000 0.08(2) H13 H Uiso 0.8268(19) 0.829(2) 0.4906(13) 1.000 0.08(2) H14 H Uiso 0.4909(14) 0.6297(15) 0.1968(10) 1.000 0.08(2) H21 H Uiso 0.3202(14) 0.6525(15) -0.0149(11) 1.000 0.08(2) H54 H Uiso 0.2553(14) 0.7235(15) -0.2276(10) 1.000 0.08(2) H61 H Uiso 0.152(2) 0.797(2) -0.4548(13) 1.000 0.08(2) H62 H Uiso 0.404(2) 0.917(2) -0.4617(13) 1.000 0.08(2) H63 H Uiso 0.310(2) 0.684(2) -0.4969(13) 1.000 0.08(2) 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 0.0110(6) 0.0384(9) 0.0235(7) 0.0153(6) 0.0036(5) 0.0026(5) O1 0.019(4) 0.050(6) 0.028(5) 0.016(4) 0.001(3) 0.000(4) O2 0.011(3) 0.066(7) 0.046(6) 0.037(5) 0.005(4) -0.004(4) O3 0.067(8) 0.061(7) 0.079(9) 0.034(7) 0.050(7) 0.028(6) O4 0.054(7) 0.071(8) 0.081(9) 0.044(7) 0.031(6) 0.036(6) O5 0.016(4) 0.093(9) 0.100(10) 0.020(8) 0.019(6) -0.012(5) O6 0.055(7) 0.059(7) 0.074(8) 0.024(6) 0.041(6) 0.027(6) N1 0.012(4) 0.064(8) 0.028(6) 0.020(5) 0.002(4) -0.003(5) N2 0.012(4) 0.051(7) 0.038(6) 0.020(5) 0.008(4) 0.000(4) N3 0.015(4) 0.037(6) 0.031(5) 0.012(5) 0.006(4) 0.002(4) N4 0.006(3) 0.042(6) 0.030(5) 0.013(5) 0.002(4) 0.006(4) N5 0.011(4) 0.064(8) 0.032(6) 0.025(6) 0.004(4) 0.003(4) N6 0.022(5) 0.039(7) 0.038(6) 0.007(5) 0.008(5) 0.001(5) C1 0.020(6) 0.069(10) 0.029(7) 0.014(7) 0.005(5) 0.007(6) C2 0.029(6) 0.042(7) 0.026(6) 0.013(6) 0.008(5) 0.012(5) C3 0.018(5) 0.037(7) 0.020(5) 0.013(5) 0.004(4) 0.001(5) C4 0.022(6) 0.041(7) 0.028(6) 0.019(6) 0.005(5) 0.009(5) C5 0.024(6) 0.040(7) 0.023(6) 0.011(5) -0.005(5) 0.007(5) C6 0.028(6) 0.062(10) 0.030(7) 0.014(7) -0.001(5) 0.009(6) #======================================================================= # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; 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 O1 1.972(10) . . yes Cu O3 2.547(14) . . yes Cu O6 2.238(13) . . yes Cu N3 1.964(11) . . yes Cu O2 1.967(10) . 2_775 yes Cu N4 1.933(11) . 2_775 yes O1 C2 1.240(17) . . yes O2 C5 1.234(17) . . yes O3 N6 1.248(18) . . yes O4 N6 1.248(19) . . yes O5 N6 1.227(18) . . yes N1 C2 1.352(17) . . yes N1 C3 1.395(17) . . yes N2 C3 1.337(17) . . yes N2 C4 1.334(18) . . yes N3 N4 1.422(15) . . yes N3 C3 1.287(17) . . yes N4 C4 1.312(17) . . yes N5 C4 1.386(16) . . yes N5 C5 1.327(17) . . yes N1 H14 1.080(17) . . no N2 H21 1.080(17) . . no N5 H54 1.080(16) . . no C1 C2 1.50(2) . . no C5 C6 1.484(19) . . no C1 H11 1.08(2) . . no C1 H12 1.08(2) . . no C1 H13 1.08(2) . . no C6 H61 1.08(2) . . no C6 H62 1.08(2) . . no C6 H63 1.08(2) . . 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 O1 Cu O3 85.6(4) . . . yes O1 Cu O6 89.9(4) . . . yes O1 Cu N3 87.0(4) . . . yes O1 Cu O2 82.5(4) . . 2_775 yes O1 Cu N4 168.6(4) . . 2_775 yes O3 Cu O6 175.2(5) . . . yes O3 Cu N3 86.9(5) . . . yes O2 Cu O3 88.5(4) 2_775 . . yes O3 Cu N4 89.0(5) . . 2_775 yes O6 Cu N3 91.1(5) . . . yes O2 Cu O6 92.7(5) 2_775 . . yes O6 Cu N4 95.7(5) . . 2_775 yes O2 Cu N3 168.9(4) 2_775 . . yes N3 Cu N4 102.7(5) . . 2_775 yes O2 Cu N4 87.3(4) 2_775 . 2_775 yes Cu O1 C2 131.9(8) . . . yes Cu O2 C5 132.6(9) 2_775 . . yes Cu O3 N6 128.3(10) . . . yes C2 N1 C3 124.1(12) . . . yes C3 N2 C4 101.0(11) . . . yes Cu N3 N4 128.0(8) . . . yes Cu N3 C3 126.6(9) . . . yes N4 N3 C3 105.4(10) . . . yes N3 N4 C4 103.0(10) . . . yes Cu N4 N3 129.2(8) 2_775 . . yes Cu N4 C4 127.6(9) 2_775 . . yes C4 N5 C5 125.6(12) . . . yes O3 N6 O4 117.7(13) . . . yes O3 N6 O5 122.9(14) . . . yes O4 N6 O5 119.4(14) . . . yes C3 N1 H14 117.8(11) . . . no C2 N1 H14 118.1(12) . . . no C3 N2 H21 129.8(13) . . . no C4 N2 H21 129.3(13) . . . no C4 N5 H54 117.2(12) . . . no C5 N5 H54 117.1(12) . . . no N1 C2 C1 116.8(12) . . . yes O1 C2 N1 122.3(12) . . . yes O1 C2 C1 120.9(12) . . . yes N1 C3 N3 126.1(12) . . . yes N1 C3 N2 118.9(12) . . . yes N2 C3 N3 115.1(11) . . . yes N2 C4 N5 120.0(12) . . . yes N2 C4 N4 115.5(11) . . . yes N4 C4 N5 124.3(12) . . . yes N5 C5 C6 116.3(12) . . . yes O2 C5 N5 122.5(12) . . . yes O2 C5 C6 121.3(12) . . . yes C2 C1 H11 131.6(15) . . . no C2 C1 H12 101.8(14) . . . no C2 C1 H13 93.1(14) . . . no H11 C1 H12 109.7(19) . . . no H11 C1 H13 109.2(16) . . . no H12 C1 H13 109.4(17) . . . no C5 C6 H61 135.9(14) . . . no C5 C6 H62 88.8(14) . . . no C5 C6 H63 100.7(15) . . . no H61 C6 H62 109.4(18) . . . no H61 C6 H63 109.6(17) . . . no H62 C6 H63 109.6(17) . . . 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 O3 Cu O1 C2 103.0(13) . . . . no O6 Cu O1 C2 -75.2(13) . . . . no N3 Cu O1 C2 15.9(13) . . . . no O2 Cu O1 C2 -167.9(13) 2_775 . . . no O1 Cu O3 N6 171.8(13) . . . . no N3 Cu O3 N6 -101.0(13) . . . . no O2 Cu O3 N6 89.2(13) 2_775 . . . no N4 Cu O3 N6 1.8(13) 2_775 . . . no O1 Cu N3 N4 170.7(10) . . . . no O1 Cu N3 C3 -9.4(11) . . . . no O3 Cu N3 N4 84.9(10) . . . . no O3 Cu N3 C3 -95.1(12) . . . . no O6 Cu N3 N4 -99.4(10) . . . . no O6 Cu N3 C3 80.5(12) . . . . no N4 Cu N3 N4 -3.3(11) 2_775 . . . no N4 Cu N3 C3 176.6(11) 2_775 . . . no O1 Cu O2 C5 -177.2(13) . . 2_775 2_775 no O3 Cu O2 C5 -91.4(13) . . 2_775 2_775 no O6 Cu O2 C5 93.2(13) . . 2_775 2_775 no O3 Cu N4 N3 -83.1(11) . . 2_775 2_775 no O3 Cu N4 C4 90.4(12) . . 2_775 2_775 no O6 Cu N4 N3 95.8(11) . . 2_775 2_775 no O6 Cu N4 C4 -90.6(12) . . 2_775 2_775 no N3 Cu N4 N3 3.4(11) . . 2_775 2_775 no N3 Cu N4 C4 177.0(11) . . 2_775 2_775 no Cu O1 C2 N1 -13(2) . . . . no Cu O1 C2 C1 164.8(10) . . . . no Cu O2 C5 N5 -1(2) 2_775 . . . no Cu O2 C5 C6 179.3(10) 2_775 . . . no Cu O3 N6 O4 137.0(12) . . . . no Cu O3 N6 O5 -42.8(19) . . . . no C3 N1 C2 O1 -2(2) . . . . no C3 N1 C2 C1 -179.6(12) . . . . no C2 N1 C3 N2 -173.1(13) . . . . no C2 N1 C3 N3 8(2) . . . . no C4 N2 C3 N1 178.8(12) . . . . no C4 N2 C3 N3 -1.9(15) . . . . no C3 N2 C4 N4 1.2(15) . . . . no C3 N2 C4 N5 176.1(12) . . . . no Cu N3 N4 C4 179.0(10) . . . . no Cu N3 N4 Cu 4.2(16) . . . 2_775 no C3 N3 N4 C4 -1.0(13) . . . . no C3 N3 N4 Cu -175.7(9) . . . 2_775 no Cu N3 C3 N1 1(2) . . . . no Cu N3 C3 N2 -178.1(9) . . . . no N4 N3 C3 N1 -178.9(12) . . . . no N4 N3 C3 N2 1.9(15) . . . . no N3 N4 C4 N2 -0.2(15) . . . . no N3 N4 C4 N5 -174.9(12) . . . . no Cu N4 C4 N2 174.7(9) 2_775 . . . no Cu N4 C4 N5 0(2) 2_775 . . . no C5 N5 C4 N2 -171.8(13) . . . . no C5 N5 C4 N4 3(2) . . . . no C4 N5 C5 O2 -2(2) . . . . no C4 N5 C5 C6 177.7(13) . . . . no 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 O5 3.774(16) . . no Cu N1 3.309(13) . . no Cu Cu 3.854(6) . 2_775 no Cu N5 3.295(13) . 2_775 no Cu H13 3.455(14) . 2_776 no O3 C1 3.260(19) . 2_776 no O3 C6 3.24(2) . 2_675 no O3 N5 3.180(19) . 2_675 no O4 C1 3.40(2) . 1_565 no O4 O6 2.853(19) . 1_565 no O4 N5 2.972(19) . 2_675 no O4 C2 3.34(2) . 1_565 no O5 Cu 3.774(16) . . no O5 N1 2.872(19) . 1_665 no O5 C4 3.21(2) . 2_775 no O5 C1 3.27(2) . 1_665 no O5 N4 3.173(19) . 2_775 no O6 O4 2.853(19) . 1_545 no O6 N2 2.914(18) . 1_655 no O1 H13 2.594(17) . 2_776 no O2 H13 2.753(17) . 1_554 no O3 H13 2.84(2) . 2_776 no O3 H54 2.256(19) . 2_675 no O3 H61 2.57(2) . 2_675 no O4 H54 1.948(18) . 2_675 no O4 H12 2.54(2) . 1_565 no O4 H21 2.745(18) . 2_675 no O5 H11 2.61(2) . 1_665 no O5 H14 1.815(19) . 1_665 no O6 H21 2.096(17) . 1_655 no N1 Cu 3.309(13) . . no N1 O5 2.872(19) . 1_445 no N2 O6 2.914(18) . 1_455 no N4 O5 3.173(19) . 2_775 no N5 Cu 3.295(13) . 2_775 no N5 O3 3.180(19) . 2_675 no N5 O4 2.972(19) . 2_675 no N6 H63 2.900(18) . 1_666 no N6 H54 2.440(17) . 2_675 no C1 O4 3.40(2) . 1_545 no C1 O5 3.27(2) . 1_445 no C1 O3 3.260(19) . 2_776 no C2 O4 3.34(2) . 1_545 no C4 O5 3.21(2) . 2_775 no C6 O3 3.24(2) . 2_675 no C1 H61 2.73(2) . 1_656 no C6 H12 3.03(2) . 1_454 no C6 H62 3.08(2) . 2_674 no H11 O5 2.61(2) . 1_445 no H11 H14 2.562(17) . . no H12 O4 2.54(2) . 1_545 no H12 C6 3.03(2) . 1_656 no H12 H61 2.12(2) . 1_656 no H13 O2 2.753(17) . 1_556 no H13 H61 2.46(2) . 1_656 no H13 Cu 3.455(14) . 2_776 no H13 O1 2.594(17) . 2_776 no H13 O3 2.84(2) . 2_776 no H14 O5 1.815(19) . 1_445 no H14 H11 2.562(17) . . no H14 H21 2.479(16) . . no H21 O6 2.096(17) . 1_455 no H21 H14 2.479(16) . . no H21 H54 2.486(16) . . no H21 O4 2.745(18) . 2_675 no H54 H21 2.486(16) . . no H54 O3 2.256(19) . 2_675 no H54 O4 1.948(18) . 2_675 no H54 N6 2.440(17) . 2_675 no H61 C1 2.73(2) . 1_454 no H61 H12 2.12(2) . 1_454 no H61 H13 2.46(2) . 1_454 no H61 O3 2.57(2) . 2_675 no H62 C6 3.08(2) . 2_674 no H62 H62 2.01(2) . 2_674 no H63 N6 2.900(18) . 1_444 no 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 _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # N1 H14 O5 1.080(17) 1.815(19) 2.872(19) 165.2(11) 1_445 yes N2 H21 O6 1.080(17) 2.096(17) 2.914(18) 130.3(11) 1_455 yes N5 H54 O3 1.080(16) 2.256(19) 3.180(19) 142.4(12) 2_675 yes N5 H54 O4 1.080(16) 1.948(18) 2.972(19) 157.0(12) 2_675 yes C1 H12 O4 1.08(2) 2.54(2) 3.40(2) 135.4(12) 1_545 yes C1 H13 O1 1.08(2) 2.594(17) 3.664(18) 171.3(14) 2_776 yes C6 H61 O3 1.08(2) 2.57(2) 3.24(2) 118.8(12) 2_675 yes # End of Crystallographic Information File