data_General _audit_creation_date 2013-05-13 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. SHELX97 Rigaku (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_User-defined #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C12 H12 N2 O2' _chemical_formula_moiety 'C12 H12 N2 O2' _chemical_formula_weight 216.24 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '1/2-X,1/2+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '1/2+X,1/2-Y,1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 4.1556(18) _cell_length_b 14.759(6) _cell_length_c 17.497(8) _cell_angle_alpha 90.0000 _cell_angle_beta 91.707(7) _cell_angle_gamma 90.0000 _cell_volume 1072.6(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 656 _cell_measurement_theta_min 3.76 _cell_measurement_theta_max 25.29 _cell_measurement_temperature 293 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.040 _exptl_crystal_density_diffrn 1.339 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 456.00 _exptl_absorpt_coefficient_mu 0.093 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.453 _exptl_absorpt_correction_T_max 0.996 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 5641 _diffrn_reflns_av_R_equivalents 0.0638 _diffrn_reflns_theta_max 25.36 _diffrn_reflns_theta_full 25.36 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measured_fraction_theta_full 0.984 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. 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 1921 _reflns_number_gt 1010 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0613 _refine_ls_wR_factor_ref 0.1961 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 1921 _refine_ls_number_parameters 145 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1020P)^2^+0.0000P] 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_diff_density_max 0.290 _refine_diff_density_min -0.280 _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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.3333(6) 0.19131(15) 0.72950(13) 0.0594(8) Uani 1.0 4 d . . . O2 O 0.8532(6) 0.46917(16) 0.63088(12) 0.0592(8) Uani 1.0 4 d . . . N1 N 0.3212(7) 0.34525(16) 0.71791(14) 0.0452(8) Uani 1.0 4 d . . . N2 N 0.5306(7) 0.52564(17) 0.72115(14) 0.0463(8) Uani 1.0 4 d . . . C1 C 0.5317(8) 0.3732(2) 0.77784(16) 0.0421(8) Uani 1.0 4 d . . . C2 C 0.6432(9) 0.3149(3) 0.83571(19) 0.0525(9) Uani 1.0 4 d . . . C3 C 0.8410(9) 0.3475(3) 0.89440(19) 0.0574(10) Uani 1.0 4 d . . . C4 C 0.9370(9) 0.4360(3) 0.89676(19) 0.0574(10) Uani 1.0 4 d . . . C5 C 0.8348(8) 0.4939(3) 0.83884(18) 0.0516(9) Uani 1.0 4 d . . . C6 C 0.6355(8) 0.46336(19) 0.77967(16) 0.0411(8) Uani 1.0 4 d . . . C7 C 0.2374(8) 0.2602(3) 0.69614(18) 0.0459(9) Uani 1.0 4 d . . . C8 C 0.0311(9) 0.2572(3) 0.62606(19) 0.0538(10) Uani 1.0 4 d . . . C9 C 0.0001(10) 0.1843(3) 0.5845(3) 0.0679(11) Uani 1.0 4 d . . . C10 C 0.6552(8) 0.5258(2) 0.65068(17) 0.0443(8) Uani 1.0 4 d . . . C11 C 0.5317(9) 0.5977(3) 0.59936(19) 0.0527(9) Uani 1.0 4 d . . . C12 C 0.6284(10) 0.6058(3) 0.52940(19) 0.0629(11) Uani 1.0 4 d . . . H1 H 0.2336 0.3882 0.6914 0.0542 Uiso 1.0 4 calc R . . H2 H 0.3830 0.5643 0.7313 0.0555 Uiso 1.0 4 calc R . . H2A H 0.5841 0.2541 0.8348 0.0630 Uiso 1.0 4 calc R . . H3 H 0.9103 0.3083 0.9331 0.0689 Uiso 1.0 4 calc R . . H4 H 1.0693 0.4570 0.9367 0.0689 Uiso 1.0 4 calc R . . H5 H 0.9009 0.5541 0.8397 0.0619 Uiso 1.0 4 calc R . . H8 H -0.0807 0.3091 0.6111 0.0646 Uiso 1.0 4 calc R . . H9A H 0.1102 0.1318 0.5986 0.0815 Uiso 1.0 4 calc R . . H9B H -0.1321 0.1848 0.5406 0.0815 Uiso 1.0 4 calc R . . H11 H 0.3808 0.6384 0.6173 0.0633 Uiso 1.0 4 calc R . . H12A H 0.7792 0.5655 0.5107 0.0755 Uiso 1.0 4 calc R . . H12B H 0.5465 0.6519 0.4982 0.0755 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0793(19) 0.0317(15) 0.0671(15) 0.0012(12) 0.0019(13) 0.0085(11) O2 0.0753(18) 0.0481(16) 0.0545(14) 0.0180(13) 0.0092(13) 0.0066(11) N1 0.0559(18) 0.0295(16) 0.0499(15) 0.0001(12) -0.0019(13) 0.0037(12) N2 0.0557(19) 0.0324(16) 0.0511(16) 0.0076(12) 0.0079(13) 0.0050(12) C1 0.046(2) 0.0353(19) 0.0449(17) 0.0032(15) 0.0073(15) 0.0014(14) C2 0.059(3) 0.043(3) 0.056(2) -0.0013(17) 0.0066(17) 0.0083(16) C3 0.069(3) 0.054(3) 0.0489(19) 0.0076(19) -0.0001(18) 0.0118(17) C4 0.068(3) 0.053(3) 0.051(2) 0.0006(19) -0.0053(17) -0.0033(18) C5 0.059(3) 0.042(2) 0.0539(19) 0.0003(17) 0.0046(17) -0.0027(16) C6 0.050(2) 0.0304(18) 0.0428(17) 0.0033(14) 0.0039(15) 0.0038(14) C7 0.053(3) 0.035(2) 0.0500(19) -0.0048(16) 0.0111(16) -0.0004(15) C8 0.054(3) 0.045(3) 0.062(2) -0.0010(17) 0.0022(18) -0.0011(17) C9 0.074(3) 0.058(3) 0.071(3) -0.006(2) -0.003(2) -0.002(2) C10 0.052(3) 0.0302(19) 0.0507(19) -0.0008(15) 0.0005(16) 0.0007(15) C11 0.063(3) 0.034(2) 0.061(2) 0.0038(16) 0.0011(17) 0.0057(16) C12 0.088(3) 0.045(3) 0.056(3) 0.0021(19) -0.003(2) 0.0020(17) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r4' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r4' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 O1 C7 1.233(4) yes . . O2 C10 1.230(4) yes . . N1 C1 1.407(4) yes . . N1 C7 1.354(4) yes . . N2 C6 1.434(4) yes . . N2 C10 1.351(4) yes . . C1 C2 1.397(5) yes . . C1 C6 1.399(5) yes . . C2 C3 1.383(5) yes . . C3 C4 1.366(6) yes . . C4 C5 1.383(5) yes . . C5 C6 1.382(5) yes . . C7 C8 1.476(5) yes . . C8 C9 1.303(6) yes . . C10 C11 1.473(5) yes . . C11 C12 1.305(5) yes . . N1 H1 0.860 no . . N2 H2 0.860 no . . C2 H2A 0.930 no . . C3 H3 0.930 no . . C4 H4 0.930 no . . C5 H5 0.930 no . . C8 H8 0.930 no . . C9 H9A 0.930 no . . C9 H9B 0.930 no . . C11 H11 0.930 no . . C12 H12A 0.930 no . . C12 H12B 0.930 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 N1 C7 129.1(3) yes . . . C6 N2 C10 122.4(3) yes . . . N1 C1 C2 123.0(3) yes . . . N1 C1 C6 118.7(3) yes . . . C2 C1 C6 118.3(3) yes . . . C1 C2 C3 120.1(3) yes . . . C2 C3 C4 121.4(4) yes . . . C3 C4 C5 119.1(4) yes . . . C4 C5 C6 120.8(3) yes . . . N2 C6 C1 120.4(3) yes . . . N2 C6 C5 119.3(3) yes . . . C1 C6 C5 120.3(3) yes . . . O1 C7 N1 123.7(3) yes . . . O1 C7 C8 122.6(3) yes . . . N1 C7 C8 113.6(3) yes . . . C7 C8 C9 122.3(4) yes . . . O2 C10 N2 122.3(3) yes . . . O2 C10 C11 122.8(3) yes . . . N2 C10 C11 114.9(3) yes . . . C10 C11 C12 121.8(4) yes . . . C1 N1 H1 115.467 no . . . C7 N1 H1 115.459 no . . . C6 N2 H2 118.796 no . . . C10 N2 H2 118.820 no . . . C1 C2 H2A 119.965 no . . . C3 C2 H2A 119.949 no . . . C2 C3 H3 119.286 no . . . C4 C3 H3 119.277 no . . . C3 C4 H4 120.463 no . . . C5 C4 H4 120.479 no . . . C4 C5 H5 119.601 no . . . C6 C5 H5 119.610 no . . . C7 C8 H8 118.836 no . . . C9 C8 H8 118.816 no . . . C8 C9 H9A 120.004 no . . . C8 C9 H9B 120.008 no . . . H9A C9 H9B 119.988 no . . . C10 C11 H11 119.106 no . . . C12 C11 H11 119.110 no . . . C11 C12 H12A 120.001 no . . . C11 C12 H12B 120.004 no . . . H12A C12 H12B 119.995 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 N1 C7 O1 2.4(6) no . . . . C1 N1 C7 C8 -174.9(3) no . . . . C7 N1 C1 C2 -13.4(5) no . . . . C7 N1 C1 C6 166.4(3) no . . . . C6 N2 C10 O2 4.2(5) no . . . . C6 N2 C10 C11 -176.7(3) no . . . . C10 N2 C6 C1 -76.9(4) no . . . . C10 N2 C6 C5 104.5(4) no . . . . N1 C1 C2 C3 -177.8(3) no . . . . N1 C1 C6 N2 -0.5(5) no . . . . N1 C1 C6 C5 178.1(3) no . . . . C2 C1 C6 N2 179.4(3) no . . . . C2 C1 C6 C5 -2.0(5) no . . . . C6 C1 C2 C3 2.4(5) no . . . . C1 C2 C3 C4 -1.2(6) no . . . . C2 C3 C4 C5 -0.3(6) no . . . . C3 C4 C5 C6 0.7(5) no . . . . C4 C5 C6 N2 179.1(3) no . . . . C4 C5 C6 C1 0.5(5) no . . . . O1 C7 C8 C9 -17.1(6) no . . . . N1 C7 C8 C9 160.2(3) no . . . . O2 C10 C11 C12 -0.5(5) no . . . . N2 C10 C11 C12 -179.5(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O1 C1 2.926(4) no . . O1 C2 2.880(5) no . . O1 C9 2.856(5) no . . O2 N1 3.279(4) no . . O2 C1 3.257(4) no . . O2 C6 2.783(4) no . . O2 C12 2.827(5) no . . N1 N2 2.801(4) no . . N1 C9 3.562(5) no . . N1 C10 3.241(4) no . . N2 C12 3.592(5) no . . C1 C4 2.796(5) no . . C1 C10 3.217(5) no . . C2 C5 2.759(5) no . . C2 C7 3.035(5) no . . C3 C6 2.754(5) no . . C5 C10 3.387(5) no . . O1 N2 3.015(4) no . 2_546 O1 C5 3.453(5) no . 2_646 O1 C8 3.598(5) no . 1_655 O2 N1 3.045(4) no . 1_655 O2 N2 3.294(4) no . 1_655 O2 C8 3.217(5) no . 1_655 O2 C10 3.443(5) no . 1_655 O2 C11 3.456(5) no . 1_655 O2 C12 3.572(5) no . 3_666 N1 O2 3.045(4) no . 1_455 N1 C1 3.498(5) no . 1_455 N1 C2 3.569(5) no . 1_455 N1 C6 3.537(4) no . 1_455 N2 O1 3.015(4) no . 2_556 N2 O2 3.294(4) no . 1_455 C1 N1 3.498(5) no . 1_655 C1 C3 3.590(5) no . 1_455 C1 C4 3.406(5) no . 1_455 C1 C5 3.589(5) no . 1_455 C2 N1 3.569(5) no . 1_655 C2 C3 3.550(6) no . 1_455 C3 C1 3.590(5) no . 1_655 C3 C2 3.550(6) no . 1_655 C4 C1 3.406(5) no . 1_655 C5 O1 3.453(5) no . 2_656 C5 C1 3.589(5) no . 1_655 C5 C6 3.543(5) no . 1_655 C5 C9 3.428(6) no . 2_556 C6 N1 3.537(4) no . 1_655 C6 C5 3.543(5) no . 1_455 C7 C8 3.553(5) no . 1_655 C8 O1 3.598(5) no . 1_455 C8 O2 3.217(5) no . 1_455 C8 C7 3.553(5) no . 1_455 C9 C5 3.428(6) no . 2_546 C10 O2 3.443(5) no . 1_455 C11 O2 3.456(5) no . 1_455 C12 O2 3.572(5) no . 3_666 C12 C12 3.447(6) no . 3_666 O1 H1 3.0071 no . . O1 H2A 2.2856 no . . O1 H8 3.1723 no . . O1 H9A 2.5987 no . . O2 H1 3.0565 no . . O2 H2 3.0132 no . . O2 H11 3.1813 no . . O2 H12A 2.5488 no . . N1 H2 3.2511 no . . N1 H2A 2.6550 no . . N1 H8 2.5268 no . . N2 H1 2.4231 no . . N2 H5 2.5805 no . . N2 H11 2.5283 no . . C1 H2 2.9952 no . . C1 H3 3.2434 no . . C1 H5 3.2485 no . . C2 H1 3.1916 no . . C2 H4 3.2356 no . . C3 H5 3.2074 no . . C4 H2A 3.2302 no . . C5 H2 2.8171 no . . C5 H3 3.2080 no . . C6 H1 2.5006 no . . C6 H2A 3.2438 no . . C6 H4 3.2429 no . . C7 H2A 2.7854 no . . C7 H9A 2.5951 no . . C7 H9B 3.2789 no . . C8 H1 2.3868 no . . C10 H1 2.7881 no . . C10 H5 3.4579 no . . C10 H12A 2.5846 no . . C10 H12B 3.2731 no . . C11 H2 2.4570 no . . H1 H2 2.7574 no . . H1 H2A 3.4802 no . . H1 H8 2.2216 no . . H2 H5 2.8305 no . . H2 H11 2.2744 no . . H2A H3 2.3019 no . . H3 H4 2.2920 no . . H4 H5 2.3140 no . . H8 H9A 2.7451 no . . H8 H9B 2.2160 no . . H11 H12A 2.7492 no . . H11 H12B 2.2227 no . . O1 H2 2.1975 no . 2_546 O1 H5 2.6210 no . 2_646 O1 H11 2.9545 no . 2_546 O2 H1 2.2244 no . 1_655 O2 H2 3.1104 no . 1_655 O2 H8 2.4049 no . 1_655 O2 H11 3.3368 no . 1_655 O2 H12A 3.5945 no . 3_666 O2 H12A 2.9934 no . 3_766 O2 H12B 3.2903 no . 3_666 N1 H8 3.1989 no . 1_655 N2 H2 3.5873 no . 1_655 N2 H5 3.4134 no . 1_455 N2 H9A 3.5854 no . 2_556 C1 H1 3.3325 no . 1_655 C1 H8 3.5049 no . 1_655 C2 H3 3.5353 no . 1_455 C2 H11 3.5087 no . 2_546 C2 H11 3.3584 no . 2_646 C3 H2A 3.5658 no . 1_655 C3 H9B 3.3073 no . 4_555 C3 H9B 3.3515 no . 4_655 C3 H11 3.3034 no . 2_646 C3 H12B 3.4689 no . 2_646 C4 H4 3.3149 no . 3_767 C4 H9A 3.4481 no . 2_656 C4 H9B 3.5288 no . 4_655 C5 H1 3.4770 no . 1_655 C5 H2 3.1731 no . 1_655 C5 H9A 2.9801 no . 2_556 C5 H9A 3.2421 no . 2_656 C6 H1 3.1657 no . 1_655 C6 H2 3.5697 no . 1_655 C6 H5 3.5224 no . 1_455 C6 H9A 3.4480 no . 2_556 C7 H2 3.2034 no . 2_546 C7 H5 3.4592 no . 2_646 C7 H8 3.3189 no . 1_655 C8 H5 3.5539 no . 2_546 C8 H12B 3.4613 no . 3_566 C8 H12B 3.1367 no . 3_666 C9 H3 3.5557 no . 4_354 C9 H3 3.1933 no . 4_454 C9 H5 2.8921 no . 2_546 C9 H5 3.3844 no . 2_646 C9 H12B 3.5918 no . 3_566 C9 H12B 3.4133 no . 3_666 C10 H1 3.2101 no . 1_655 C10 H2 3.3477 no . 1_655 C10 H2A 3.5471 no . 2_656 C10 H8 3.4579 no . 1_655 C10 H11 3.5077 no . 1_655 C10 H12A 3.5702 no . 3_666 C11 H2A 3.0165 no . 2_656 C11 H3 3.1703 no . 2_656 C11 H11 3.5839 no . 1_655 C11 H12A 3.4814 no . 1_455 C11 H12A 3.3215 no . 3_666 C12 H2A 3.4205 no . 2_656 C12 H3 3.0648 no . 2_656 C12 H8 3.5305 no . 3_566 C12 H8 3.3804 no . 3_666 C12 H11 3.4766 no . 1_655 C12 H12A 3.5840 no . 1_455 C12 H12A 3.1118 no . 3_666 H1 O2 2.2244 no . 1_455 H1 C1 3.3325 no . 1_455 H1 C5 3.4770 no . 1_455 H1 C6 3.1657 no . 1_455 H1 C10 3.2101 no . 1_455 H1 H8 3.4201 no . 1_655 H1 H12B 3.5170 no . 3_666 H2 O1 2.1975 no . 2_556 H2 O2 3.1104 no . 1_455 H2 N2 3.5873 no . 1_455 H2 C5 3.1731 no . 1_455 H2 C6 3.5697 no . 1_455 H2 C7 3.2034 no . 2_556 H2 C10 3.3477 no . 1_455 H2 H2A 3.5804 no . 2_556 H2 H5 2.8043 no . 1_455 H2 H9A 3.1384 no . 2_556 H2A C3 3.5658 no . 1_455 H2A C10 3.5471 no . 2_646 H2A C11 3.0165 no . 2_646 H2A C12 3.4205 no . 2_646 H2A H2 3.5804 no . 2_546 H2A H3 3.4248 no . 1_455 H2A H11 2.7297 no . 2_546 H2A H11 2.9074 no . 2_646 H2A H12B 3.5930 no . 2_646 H3 C2 3.5353 no . 1_655 H3 C9 3.1933 no . 4_555 H3 C9 3.5557 no . 4_655 H3 C11 3.1703 no . 2_646 H3 C12 3.0648 no . 2_646 H3 H2A 3.4248 no . 1_655 H3 H9A 3.3066 no . 4_555 H3 H9B 2.9801 no . 4_555 H3 H9B 2.6365 no . 4_655 H3 H11 2.8040 no . 2_646 H3 H12B 2.6064 no . 2_646 H4 C4 3.3149 no . 3_767 H4 H4 2.6307 no . 3_767 H4 H9A 2.9768 no . 2_656 H4 H9B 3.0147 no . 4_655 H5 O1 2.6210 no . 2_656 H5 N2 3.4134 no . 1_655 H5 C6 3.5224 no . 1_655 H5 C7 3.4592 no . 2_656 H5 C8 3.5539 no . 2_556 H5 C9 2.8921 no . 2_556 H5 C9 3.3844 no . 2_656 H5 H2 2.8043 no . 1_655 H5 H9A 2.6699 no . 2_556 H5 H9A 2.5451 no . 2_656 H5 H9B 3.0815 no . 2_556 H8 O2 2.4049 no . 1_455 H8 N1 3.1989 no . 1_455 H8 C1 3.5049 no . 1_455 H8 C7 3.3189 no . 1_455 H8 C10 3.4579 no . 1_455 H8 C12 3.5305 no . 3_566 H8 C12 3.3804 no . 3_666 H8 H1 3.4201 no . 1_455 H8 H12A 3.1139 no . 3_666 H8 H12B 2.7409 no . 3_566 H8 H12B 3.0281 no . 3_666 H9A N2 3.5854 no . 2_546 H9A C4 3.4481 no . 2_646 H9A C5 2.9801 no . 2_546 H9A C5 3.2421 no . 2_646 H9A C6 3.4480 no . 2_546 H9A H2 3.1384 no . 2_546 H9A H3 3.3066 no . 4_454 H9A H4 2.9768 no . 2_646 H9A H5 2.6699 no . 2_546 H9A H5 2.5451 no . 2_646 H9A H9B 3.4274 no . 1_655 H9B C3 3.3515 no . 4_354 H9B C3 3.3073 no . 4_454 H9B C4 3.5288 no . 4_354 H9B H3 2.6365 no . 4_354 H9B H3 2.9801 no . 4_454 H9B H4 3.0147 no . 4_354 H9B H5 3.0815 no . 2_546 H9B H9A 3.4274 no . 1_455 H9B H12B 3.0275 no . 3_566 H9B H12B 3.5058 no . 3_666 H11 O1 2.9545 no . 2_556 H11 O2 3.3368 no . 1_455 H11 C2 3.5087 no . 2_556 H11 C2 3.3584 no . 2_656 H11 C3 3.3034 no . 2_656 H11 C10 3.5077 no . 1_455 H11 C11 3.5839 no . 1_455 H11 C12 3.4766 no . 1_455 H11 H2A 2.7297 no . 2_556 H11 H2A 2.9074 no . 2_656 H11 H3 2.8040 no . 2_656 H11 H12A 3.2566 no . 1_455 H12A O2 3.5945 no . 3_666 H12A O2 2.9934 no . 3_766 H12A C10 3.5702 no . 3_666 H12A C11 3.4814 no . 1_655 H12A C11 3.3215 no . 3_666 H12A C12 3.5840 no . 1_655 H12A C12 3.1118 no . 3_666 H12A H8 3.1139 no . 3_666 H12A H11 3.2566 no . 1_655 H12A H12A 3.0355 no . 3_666 H12A H12A 2.6997 no . 3_766 H12A H12B 3.4467 no . 1_655 H12A H12B 3.4835 no . 3_666 H12B O2 3.2903 no . 3_666 H12B C3 3.4689 no . 2_656 H12B C8 3.4613 no . 3_566 H12B C8 3.1367 no . 3_666 H12B C9 3.5918 no . 3_566 H12B C9 3.4133 no . 3_666 H12B H1 3.5170 no . 3_666 H12B H2A 3.5930 no . 2_656 H12B H3 2.6064 no . 2_656 H12B H8 2.7409 no . 3_566 H12B H8 3.0281 no . 3_666 H12B H9B 3.0275 no . 3_566 H12B H9B 3.5058 no . 3_666 H12B H12A 3.4467 no . 1_455 H12B H12A 3.4835 no . 3_666 #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1 O2 . . 1_455 3.045(4) 0.860 2.224 159.4 no N1 H1 N2 . . . 2.801(4) 0.860 2.423 107.2 no N2 H2 O1 . . 2_556 3.015(4) 0.860 2.197 158.6 no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================