############################################################################## ### ### ### Electronic paper (Acta Crystallographica Section E) ### ### ### ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section E. It conforms to the requirements of Notes # # for Authors for Section E, and has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # ############################################################################## data_global _audit_creation_method 'form.cif (version 2.0)' _journal_data_validation_number ? _journal_date_recd_electronic 2007-11-13 _journal_date_accepted 2007-12-05 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2008 _journal_volume 64 _journal_issue 1 _journal_page_first m177 _journal_page_last m177 _journal_paper_category QM _journal_coeditor_code BH2153 _publ_contact_author_name 'Li, Ming-Xue' _publ_contact_author_address ; Institute of Molecular and Crystal Engineering, College of Chemistry and Chemical Engineering, Henan University, Kaifeng 475001, P.R.China ; _publ_contact_author_email limingxue@henu.edu.cn _publ_contact_author_fax ? _publ_contact_author_phone '03782858796' _publ_section_title ; N'-Ferrocenyl-2-hydroxybenzohydrazide ; loop_ _publ_author_name _publ_author_address "Xu, Ying" ; Institute of Molecular and Crystal Engineering College of Chemistry and Chemical Engineering Henan University Kaifeng 475001 People's Republic of China ; "Chen, Chun-Ling" ; Institute of Molecular and Crystal Engineering College of Chemistry and Chemical Engineering Henan University Kaifeng 475001 People's Republic of China ; "Zhou, Jing" ; Institute of Molecular and Crystal Engineering College of Chemistry and Chemical Engineering Henan University Kaifeng 475001 People's Republic of China ; "Li, Ming-Xue" ; Institute of Molecular and Crystal Engineering College of Chemistry and Chemical Engineering Henan University Kaifeng 475001 People's Republic of China ; data_I _audit_creation_method SHELXL97 _chemical_name_systematic ; N'-Ferrocenyl-2-hydroxybenzohydrazide ; _chemical_name_common ? _chemical_formula_moiety 'C18 H16 Fe N2 O3' _chemical_formula_sum 'C18 H16 Fe N2 O3' _chemical_formula_iupac '[Fe (C5 H5) (C13 H11 N2 O3)]' _chemical_formula_weight 364.18 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' 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' '-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 20.680(3) _cell_length_b 9.9673(15) _cell_length_c 16.941(3) _cell_angle_alpha 90.00 _cell_angle_beta 121.704(3) _cell_angle_gamma 90.00 _cell_volume 2970.8(8) _cell_formula_units_Z 8 _cell_measurement_reflns_used 397 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 28.01 _cell_measurement_temperature 293(2) _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_diffrn 1.628 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1504 _exptl_absorpt_coefficient_mu 1.035 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _exptl_absorpt_correction_T_min 0.8197 _exptl_absorpt_correction_T_max 0.8519 _exptl_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD area-detector' _diffrn_measurement_method '0.3\% wide \w' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 7479 _diffrn_reflns_av_R_equivalents 0.1293 _diffrn_reflns_av_sigmaI/netI 0.2622 _diffrn_reflns_theta_min 2.32 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_special_details ? _reflns_number_total 2611 _reflns_number_gt 1053 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.1306 _refine_ls_R_factor_gt 0.0494 _refine_ls_wR_factor_gt 0.0746 _refine_ls_wR_factor_ref 0.0857 _refine_ls_goodness_of_fit_ref 0.569 _refine_ls_restrained_S_all 0.567 _refine_ls_number_reflns 2611 _refine_ls_number_parameters 230 _refine_ls_number_restraints 3 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.479 _refine_diff_density_min -0.336 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SAINT-Plus (Bruker, 2000)' _computing_data_reduction 'SAINT-Plus (Bruker, 2000)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997a)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1997b)' _computing_publication_material 'SHELXL97 (Sheldrick, 1997a)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe1 0.94540(4) 0.77786(6) 0.86429(4) 0.03507(19) Uani d . 1 . . O O1 0.83150(16) 0.4726(3) 0.79890(19) 0.0410(9) Uani d . 1 . . O O2 0.92978(15) 0.2865(3) 0.63670(17) 0.0437(8) Uani d . 1 . . O O3 0.75985(16) 0.1341(3) 0.6733(2) 0.0417(8) Uani d DU 1 . . H H3B 0.7289(10) 0.099(3) 0.683(2) 0.060(9) Uiso d DU 1 . . N N1 0.9235(2) 0.3971(3) 0.7765(2) 0.0308(10) Uani d D 1 . . H H1B 0.9700(8) 0.387(4) 0.790(2) 0.058(16) Uiso d D 1 . . N N2 0.87479(18) 0.2969(4) 0.7205(2) 0.0340(9) Uani d DU 1 . . H H2B 0.8365(9) 0.276(3) 0.7248(17) 0.034(5) Uiso d DU 1 . . C C1 0.8498(3) 0.8152(5) 0.7406(3) 0.0489(14) Uani d . 1 . . H H1A 0.8151 0.7473 0.6970 0.059 Uiso calc R 1 . . C C2 0.8456(3) 0.8730(4) 0.8133(3) 0.0432(13) Uani d . 1 . . H H2A 0.8071 0.8530 0.8287 0.052 Uiso calc R 1 . . C C3 0.9052(3) 0.9656(4) 0.8594(3) 0.0451(14) Uani d . 1 . . H H3A 0.9161 1.0216 0.9126 0.054 Uiso calc R 1 . . C C4 0.9463(3) 0.9629(4) 0.8144(3) 0.0454(14) Uani d . 1 . . H H4A 0.9919 1.0160 0.8322 0.055 Uiso calc R 1 . . C C5 0.9131(3) 0.8688(5) 0.7419(3) 0.0529(15) Uani d . 1 . . H H5A 0.9302 0.8462 0.6995 0.064 Uiso calc R 1 . . C C6 1.0186(3) 0.6269(4) 0.8847(3) 0.0376(13) Uani d . 1 . . H H6A 1.0360 0.6011 0.8430 0.045 Uiso calc R 1 . . C C7 1.0541(2) 0.7191(4) 0.9589(3) 0.0415(13) Uani d . 1 . . H H7A 1.1002 0.7706 0.9767 0.050 Uiso calc R 1 . . C C8 1.0106(3) 0.7288(4) 1.0008(3) 0.0444(13) Uani d . 1 . . H H8A 1.0216 0.7865 1.0533 0.053 Uiso calc R 1 . . C C9 0.9489(3) 0.6410(4) 0.9538(3) 0.0337(12) Uani d . 1 . . H H9A 0.9093 0.6261 0.9681 0.040 Uiso calc R 1 . . C C10 0.9534(3) 0.5776(4) 0.8825(3) 0.0304(12) Uani d . 1 . . C C11 0.8976(3) 0.4797(4) 0.8161(3) 0.0302(12) Uani d . 1 . . C C12 0.8800(2) 0.2468(4) 0.6504(3) 0.0272(11) Uani d . 1 . . C C13 0.8246(2) 0.1417(4) 0.5917(3) 0.0269(11) Uani d . 1 . . C C14 0.8305(3) 0.0933(4) 0.5195(3) 0.0388(13) Uani d . 1 . . H H14A 0.8674 0.1284 0.5097 0.047 Uiso calc R 1 . . C C15 0.7828(3) -0.0064(4) 0.4615(3) 0.0490(15) Uani d . 1 . . H H15A 0.7875 -0.0372 0.4129 0.059 Uiso calc R 1 . . C C16 0.7285(3) -0.0601(4) 0.4754(3) 0.0422(14) Uani d . 1 . . H H16A 0.6968 -0.1283 0.4371 0.051 Uiso calc R 1 . . C C17 0.7214(2) -0.0123(4) 0.5463(3) 0.0375(13) Uani d . 1 . . H H17A 0.6845 -0.0485 0.5556 0.045 Uiso calc R 1 . . C C18 0.7675(3) 0.0877(4) 0.6038(3) 0.0300(12) Uani d . 1 . . 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 Fe1 0.0332(4) 0.0339(3) 0.0390(4) 0.0019(4) 0.0195(3) -0.0003(4) O1 0.0258(18) 0.0442(19) 0.058(2) -0.0049(17) 0.0251(17) -0.0128(15) O2 0.0409(17) 0.061(2) 0.0440(17) -0.0154(18) 0.0328(15) -0.0120(16) O3 0.0369(18) 0.052(2) 0.0518(19) -0.0128(17) 0.0345(16) -0.0080(16) N1 0.026(2) 0.029(2) 0.043(2) 0.000(2) 0.022(2) -0.0085(17) N2 0.029(2) 0.038(2) 0.043(2) -0.005(2) 0.0246(18) -0.0056(19) C1 0.043(3) 0.058(3) 0.031(3) 0.006(3) 0.010(3) 0.001(2) C2 0.044(3) 0.037(3) 0.056(3) 0.013(3) 0.031(3) 0.010(2) C3 0.049(3) 0.031(3) 0.059(3) -0.007(3) 0.031(3) -0.007(2) C4 0.042(3) 0.036(3) 0.066(4) 0.002(3) 0.034(3) 0.011(3) C5 0.051(3) 0.069(4) 0.048(3) 0.019(3) 0.032(3) 0.021(3) C6 0.033(3) 0.044(3) 0.033(3) 0.010(3) 0.016(2) -0.003(2) C7 0.021(2) 0.033(3) 0.048(3) 0.011(3) 0.002(2) 0.005(3) C8 0.049(3) 0.039(3) 0.040(3) 0.000(3) 0.020(3) -0.006(2) C9 0.039(3) 0.029(3) 0.038(3) 0.002(2) 0.024(2) -0.002(2) C10 0.028(3) 0.027(2) 0.037(3) -0.001(2) 0.018(2) -0.005(2) C11 0.033(3) 0.028(3) 0.027(3) 0.001(3) 0.013(2) 0.003(2) C12 0.024(2) 0.030(3) 0.031(2) 0.005(2) 0.016(2) 0.008(2) C13 0.025(3) 0.023(2) 0.032(3) 0.000(2) 0.014(2) 0.002(2) C14 0.038(3) 0.042(3) 0.046(3) 0.000(3) 0.028(3) 0.000(2) C15 0.052(4) 0.056(3) 0.045(3) -0.006(3) 0.030(3) -0.014(3) C16 0.038(3) 0.043(3) 0.044(3) -0.017(3) 0.021(3) -0.019(2) C17 0.033(3) 0.040(3) 0.041(3) -0.012(2) 0.020(3) -0.007(2) C18 0.034(3) 0.030(3) 0.031(3) 0.005(2) 0.020(2) 0.002(2) _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 C2 . 2.008(4) ? Fe1 C9 . 2.013(4) ? Fe1 C10 . 2.014(4) ? Fe1 C1 . 2.021(4) ? Fe1 C5 . 2.028(5) ? Fe1 C6 . 2.031(4) ? Fe1 C3 . 2.031(4) ? Fe1 C8 . 2.031(4) ? Fe1 C4 . 2.033(4) ? Fe1 C7 . 2.045(4) ? O1 C11 . 1.240(5) ? O2 C12 . 1.233(4) ? O3 C18 . 1.349(5) ? O3 H3B . 0.822(10) ? N1 C11 . 1.340(5) ? N1 N2 . 1.381(4) ? N1 H1B . 0.871(10) ? N2 C12 . 1.343(5) ? N2 H2B . 0.860(10) ? C1 C5 . 1.402(6) ? C1 C2 . 1.404(6) ? C1 H1A . 0.9800 ? C2 C3 . 1.403(6) ? C2 H2A . 0.9800 ? C3 C4 . 1.410(6) ? C3 H3A . 0.9800 ? C4 C5 . 1.405(6) ? C4 H4A . 0.9800 ? C5 H5A . 0.9800 ? C6 C7 . 1.412(5) ? C6 C10 . 1.416(6) ? C6 H6A . 0.9800 ? C7 C8 . 1.412(6) ? C7 H7A . 0.9800 ? C8 C9 . 1.400(5) ? C8 H8A . 0.9800 ? C9 C10 . 1.410(5) ? C9 H9A . 0.9800 ? C10 C11 . 1.478(5) ? C12 C13 . 1.484(5) ? C13 C14 . 1.379(6) ? C13 C18 . 1.407(6) ? C14 C15 . 1.381(5) ? C14 H14A . 0.9300 ? C15 C16 . 1.373(6) ? C15 H15A . 0.9300 ? C16 C17 . 1.370(6) ? C16 H16A . 0.9300 ? C17 C18 . 1.369(5) ? C17 H17A . 0.9300 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 Fe1 C9 . . 105.43(18) ? C2 Fe1 C10 . . 121.17(19) ? C9 Fe1 C10 . . 41.01(16) ? C2 Fe1 C1 . . 40.79(16) ? C9 Fe1 C1 . . 122.31(19) ? C10 Fe1 C1 . . 107.34(18) ? C2 Fe1 C5 . . 68.7(2) ? C9 Fe1 C5 . . 159.32(19) ? C10 Fe1 C5 . . 123.77(19) ? C1 Fe1 C5 . . 40.53(17) ? C2 Fe1 C6 . . 158.24(18) ? C9 Fe1 C6 . . 68.96(18) ? C10 Fe1 C6 . . 40.98(16) ? C1 Fe1 C6 . . 123.23(18) ? C5 Fe1 C6 . . 108.72(19) ? C2 Fe1 C3 . . 40.66(16) ? C9 Fe1 C3 . . 120.45(18) ? C10 Fe1 C3 . . 156.7(2) ? C1 Fe1 C3 . . 68.42(18) ? C5 Fe1 C3 . . 68.83(19) ? C6 Fe1 C3 . . 160.36(19) ? C2 Fe1 C8 . . 121.38(19) ? C9 Fe1 C8 . . 40.51(16) ? C10 Fe1 C8 . . 68.62(17) ? C1 Fe1 C8 . . 158.0(2) ? C5 Fe1 C8 . . 159.5(2) ? C6 Fe1 C8 . . 68.81(18) ? C3 Fe1 C8 . . 106.29(19) ? C2 Fe1 C4 . . 67.96(18) ? C9 Fe1 C4 . . 157.47(19) ? C10 Fe1 C4 . . 160.9(2) ? C1 Fe1 C4 . . 67.63(19) ? C5 Fe1 C4 . . 40.48(17) ? C6 Fe1 C4 . . 125.03(19) ? C3 Fe1 C4 . . 40.59(17) ? C8 Fe1 C4 . . 123.09(19) ? C2 Fe1 C7 . . 158.59(19) ? C9 Fe1 C7 . . 68.03(18) ? C10 Fe1 C7 . . 68.14(18) ? C1 Fe1 C7 . . 159.89(19) ? C5 Fe1 C7 . . 124.4(2) ? C6 Fe1 C7 . . 40.55(15) ? C3 Fe1 C7 . . 123.62(18) ? C8 Fe1 C7 . . 40.54(16) ? C4 Fe1 C7 . . 109.83(19) ? C18 O3 H3B . . 120(3) ? C11 N1 N2 . . 116.7(4) ? C11 N1 H1B . . 128(2) ? N2 N1 H1B . . 114(2) ? C12 N2 N1 . . 120.5(3) ? C12 N2 H2B . . 119(2) ? N1 N2 H2B . . 120(2) ? C5 C1 C2 . . 108.5(4) ? C5 C1 Fe1 . . 70.0(3) ? C2 C1 Fe1 . . 69.1(3) ? C5 C1 H1A . . 125.7 ? C2 C1 H1A . . 125.7 ? Fe1 C1 H1A . . 125.7 ? C3 C2 C1 . . 108.5(4) ? C3 C2 Fe1 . . 70.6(3) ? C1 C2 Fe1 . . 70.1(3) ? C3 C2 H2A . . 125.8 ? C1 C2 H2A . . 125.8 ? Fe1 C2 H2A . . 125.8 ? C2 C3 C4 . . 106.8(4) ? C2 C3 Fe1 . . 68.8(2) ? C4 C3 Fe1 . . 69.8(3) ? C2 C3 H3A . . 126.6 ? C4 C3 H3A . . 126.6 ? Fe1 C3 H3A . . 126.6 ? C5 C4 C3 . . 109.2(4) ? C5 C4 Fe1 . . 69.5(3) ? C3 C4 Fe1 . . 69.6(3) ? C5 C4 H4A . . 125.4 ? C3 C4 H4A . . 125.4 ? Fe1 C4 H4A . . 125.4 ? C1 C5 C4 . . 107.0(5) ? C1 C5 Fe1 . . 69.5(3) ? C4 C5 Fe1 . . 70.0(3) ? C1 C5 H5A . . 126.5 ? C4 C5 H5A . . 126.5 ? Fe1 C5 H5A . . 126.5 ? C7 C6 C10 . . 107.0(4) ? C7 C6 Fe1 . . 70.3(2) ? C10 C6 Fe1 . . 68.9(2) ? C7 C6 H6A . . 126.5 ? C10 C6 H6A . . 126.5 ? Fe1 C6 H6A . . 126.5 ? C8 C7 C6 . . 108.7(4) ? C8 C7 Fe1 . . 69.2(2) ? C6 C7 Fe1 . . 69.2(2) ? C8 C7 H7A . . 125.6 ? C6 C7 H7A . . 125.6 ? Fe1 C7 H7A . . 125.6 ? C9 C8 C7 . . 107.6(4) ? C9 C8 Fe1 . . 69.0(2) ? C7 C8 Fe1 . . 70.2(2) ? C9 C8 H8A . . 126.2 ? C7 C8 H8A . . 126.2 ? Fe1 C8 H8A . . 126.2 ? C8 C9 C10 . . 108.4(4) ? C8 C9 Fe1 . . 70.5(2) ? C10 C9 Fe1 . . 69.5(2) ? C8 C9 H9A . . 125.8 ? C10 C9 H9A . . 125.8 ? Fe1 C9 H9A . . 125.8 ? C9 C10 C6 . . 108.2(4) ? C9 C10 C11 . . 124.8(4) ? C6 C10 C11 . . 127.0(4) ? C9 C10 Fe1 . . 69.5(2) ? C6 C10 Fe1 . . 70.2(2) ? C11 C10 Fe1 . . 124.7(3) ? O1 C11 N1 . . 121.9(4) ? O1 C11 C10 . . 122.7(4) ? N1 C11 C10 . . 115.3(4) ? O2 C12 N2 . . 120.7(4) ? O2 C12 C13 . . 121.8(4) ? N2 C12 C13 . . 117.6(4) ? C14 C13 C18 . . 117.9(4) ? C14 C13 C12 . . 116.4(4) ? C18 C13 C12 . . 125.7(4) ? C13 C14 C15 . . 121.4(5) ? C13 C14 H14A . . 119.3 ? C15 C14 H14A . . 119.3 ? C16 C15 C14 . . 120.1(5) ? C16 C15 H15A . . 120.0 ? C14 C15 H15A . . 120.0 ? C17 C16 C15 . . 119.3(4) ? C17 C16 H16A . . 120.3 ? C15 C16 H16A . . 120.3 ? C18 C17 C16 . . 121.4(4) ? C18 C17 H17A . . 119.3 ? C16 C17 H17A . . 119.3 ? O3 C18 C17 . . 120.8(4) ? O3 C18 C13 . . 119.2(4) ? C17 C18 C13 . . 120.0(4) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N2 H2B O3 . 0.860(10) 1.95(2) 2.631(4) 135(3) yes O3 H3B O1 4_646 0.822(10) 1.908(15) 2.705(4) 163(4) yes N1 H1B O2 2_756 0.871(10) 2.03(2) 2.810(4) 148(4) yes