# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_101129_no53_1_Adenine_HNO3 _database_code_depnum_ccdc_archive 'CCDC 890716' #TrackingRef '12446_web_deposit_cif_file_0_TsuneomiKawasaki_1341540111.CIF_modif.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C5 H7 N7 O6' _chemical_formula_moiety 'C5 H7 N7 O6' _chemical_formula_weight 261.15 _chemical_melting_point ? _chemical_absolute_configuration ad #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,-Z 3 -X,1/2+Y,1/2-Z 4 1/2-X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 4.87323(9) _cell_length_b 9.93425(18) _cell_length_c 19.6468(4) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 951.14(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9963 _cell_measurement_theta_min 4.45 _cell_measurement_theta_max 68.23 _cell_measurement_temperature 100 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.524 _exptl_crystal_size_mid 0.421 _exptl_crystal_size_min 0.221 _exptl_crystal_density_diffrn 1.824 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 536.00 _exptl_absorpt_coefficient_mu 1.471 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.626 _exptl_absorpt_correction_T_max 0.722 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 10748 _diffrn_reflns_av_R_equivalents 0.0353 _diffrn_reflns_theta_max 68.23 _diffrn_reflns_theta_full 68.23 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _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 1733 _reflns_number_gt 1711 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0241 _refine_ls_wR_factor_ref 0.0737 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 1733 _refine_ls_number_parameters 172 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _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 0.289 _refine_diff_density_min -0.387 _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_extinction_coef 71(6) _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 685 Friedel Pairs' _refine_ls_abs_structure_Flack -0.00(18) _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.018 0.009 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.031 0.018 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.049 0.032 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS _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 0.0061(2) -0.23371(9) 0.25223(5) 0.0180(3) Uani 1.0 4 d . . . O2 O 0.3374(2) -0.13463(9) 0.30649(5) 0.0168(3) Uani 1.0 4 d . . . O3 O -0.1808(2) -0.15552(9) 0.40294(4) 0.0179(3) Uani 1.0 4 d . . . O4 O 0.0723(3) -0.00778(9) 0.45474(5) 0.0256(3) Uani 1.0 4 d . . . O5 O 0.0143(3) -0.01456(9) 0.26153(5) 0.0207(3) Uani 1.0 4 d . . . O6 O 0.1950(2) -0.21755(9) 0.45374(5) 0.0193(3) Uani 1.0 4 d . . . N1 N -0.0915(3) -0.08232(10) 0.67476(6) 0.0155(3) Uani 1.0 4 d . . . N2 N 0.2716(3) -0.06702(10) 0.59788(5) 0.0139(3) Uani 1.0 4 d . . . N3 N 0.2359(3) 0.33170(10) 0.60273(5) 0.0147(3) Uani 1.0 4 d . . . N7 N 0.0296(3) -0.12928(10) 0.43720(5) 0.0148(3) Uani 1.0 4 d . . . N8 N -0.0704(3) 0.23343(10) 0.66637(6) 0.0138(3) Uani 1.0 4 d . . . N9 N 0.4678(3) 0.13556(10) 0.55568(5) 0.0150(3) Uani 1.0 4 d . . . N12 N 0.1165(3) -0.12725(11) 0.27359(6) 0.0137(3) Uani 1.0 4 d . . . C1 C 0.0814(3) 0.13337(13) 0.63505(6) 0.0131(3) Uani 1.0 4 d . . . C14 C 0.2733(3) 0.19533(12) 0.59482(6) 0.0129(4) Uani 1.0 4 d . . . C16 C 0.0768(3) -0.00902(13) 0.63821(6) 0.0130(4) Uani 1.0 4 d . . . C17 C 0.0296(3) 0.35036(13) 0.64565(6) 0.0150(4) Uani 1.0 4 d . . . C18 C 0.4507(3) 0.00451(13) 0.55872(6) 0.0144(4) Uani 1.0 4 d . . . H1 H -0.0788 -0.1757 0.6740 0.0194 Uiso 1.0 4 calc R . . H2 H -0.2230 -0.0406 0.7018 0.0183 Uiso 1.0 4 calc R . . H3 H 0.2835 -0.1605 0.5973 0.0172 Uiso 1.0 4 calc R . . H4 H 0.5705 -0.0442 0.5313 0.0178 Uiso 1.0 4 calc R . . H5 H 0.3387 0.3986 0.5816 0.0189 Uiso 1.0 4 calc R . . H6 H -0.2150 0.2204 0.6965 0.0172 Uiso 1.0 4 calc R . . H7 H -0.0360 0.4342 0.6590 0.0177 Uiso 1.0 4 calc R . . _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 0.0203(5) 0.0117(5) 0.0220(5) -0.0019(4) -0.0072(5) -0.0021(4) O2 0.0162(5) 0.0147(5) 0.0195(5) 0.0006(4) -0.0071(4) -0.0007(4) O3 0.0160(5) 0.0177(5) 0.0200(5) -0.0025(4) -0.0050(4) 0.0005(4) O4 0.0352(6) 0.0098(5) 0.0318(6) 0.0010(5) -0.0176(5) -0.0031(4) O5 0.0249(6) 0.0100(5) 0.0273(5) 0.0039(4) -0.0047(5) 0.0032(4) O6 0.0194(5) 0.0149(5) 0.0234(5) 0.0040(4) -0.0024(5) 0.0038(4) N1 0.0169(6) 0.0110(5) 0.0185(6) -0.0011(5) 0.0022(5) -0.0001(5) N2 0.0149(6) 0.0116(5) 0.0152(6) 0.0014(5) -0.0004(5) -0.0008(4) N3 0.0191(6) 0.0101(5) 0.0148(6) -0.0012(5) 0.0010(5) 0.0006(5) N7 0.0172(6) 0.0132(6) 0.0138(6) -0.0009(5) 0.0003(5) 0.0015(5) N8 0.0136(6) 0.0134(5) 0.0143(5) 0.0013(5) 0.0022(5) -0.0001(4) N9 0.0155(5) 0.0151(6) 0.0145(6) -0.0012(5) 0.0010(5) -0.0013(5) N12 0.0156(6) 0.0126(5) 0.0129(5) 0.0003(5) 0.0000(5) 0.0007(4) C1 0.0124(6) 0.0147(7) 0.0123(6) 0.0008(5) -0.0024(5) -0.0013(5) C14 0.0146(7) 0.0116(6) 0.0124(6) -0.0007(5) -0.0032(5) 0.0004(5) C16 0.0149(7) 0.0122(7) 0.0119(6) 0.0003(5) -0.0041(6) -0.0012(5) C17 0.0177(7) 0.0130(7) 0.0143(6) 0.0020(6) -0.0021(5) -0.0023(5) C18 0.0152(7) 0.0154(7) 0.0127(6) 0.0019(6) -0.0005(5) -0.0022(5) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _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 ; _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 N12 1.2585(15) yes . . O2 N12 1.2580(15) yes . . O3 N7 1.2539(14) yes . . O4 N7 1.2724(14) yes . . O5 N12 1.2479(15) yes . . O6 N7 1.2345(14) yes . . N1 C16 1.3109(17) yes . . N2 C16 1.3643(17) yes . . N2 C18 1.3631(17) yes . . N3 C14 1.3757(16) yes . . N3 C17 1.3251(18) yes . . N8 C1 1.3835(17) yes . . N8 C17 1.3238(17) yes . . N9 C14 1.3572(17) yes . . N9 C18 1.3059(17) yes . . C1 C14 1.3704(18) yes . . C1 C16 1.4161(19) yes . . N1 H1 0.930 no . . N1 H2 0.930 no . . N2 H3 0.930 no . . N3 H5 0.930 no . . N8 H6 0.930 no . . C17 H7 0.930 no . . C18 H4 0.930 no . . _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 C16 N2 C18 123.58(11) yes . . . C14 N3 C17 108.07(11) yes . . . O3 N7 O4 118.44(11) yes . . . O3 N7 O6 121.83(10) yes . . . O4 N7 O6 119.72(11) yes . . . C1 N8 C17 107.27(12) yes . . . C14 N9 C18 111.45(11) yes . . . O1 N12 O2 119.22(11) yes . . . O1 N12 O5 121.34(11) yes . . . O2 N12 O5 119.42(11) yes . . . N8 C1 C14 107.38(11) yes . . . N8 C1 C16 133.61(12) yes . . . C14 C1 C16 118.99(12) yes . . . N3 C14 N9 125.97(12) yes . . . N3 C14 C1 106.66(11) yes . . . N9 C14 C1 127.35(12) yes . . . N1 C16 N2 121.26(12) yes . . . N1 C16 C1 126.07(12) yes . . . N2 C16 C1 112.67(11) yes . . . N3 C17 N8 110.62(12) yes . . . N2 C18 N9 125.89(12) yes . . . C16 N1 H1 120.216 no . . . C16 N1 H2 119.778 no . . . H1 N1 H2 120.005 no . . . C16 N2 H3 118.137 no . . . C18 N2 H3 118.283 no . . . C14 N3 H5 125.579 no . . . C17 N3 H5 126.353 no . . . C1 N8 H6 126.049 no . . . C17 N8 H6 126.682 no . . . N3 C17 H7 124.483 no . . . N8 C17 H7 124.895 no . . . N2 C18 H4 117.224 no . . . N9 C18 H4 116.879 no . . . _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 C16 N2 C18 N9 2.3(2) no . . . . C18 N2 C16 N1 179.72(11) no . . . . C18 N2 C16 C1 -0.13(17) no . . . . C14 N3 C17 N8 0.02(14) no . . . . C17 N3 C14 N9 -178.93(11) no . . . . C17 N3 C14 C1 -0.25(13) no . . . . C1 N8 C17 N3 0.21(15) no . . . . C17 N8 C1 C14 -0.36(14) no . . . . C17 N8 C1 C16 178.19(12) no . . . . C14 N9 C18 N2 -2.77(17) no . . . . C18 N9 C14 N3 179.98(11) no . . . . C18 N9 C14 C1 1.58(17) no . . . . N8 C1 C14 N3 0.37(14) no . . . . N8 C1 C14 N9 179.03(11) no . . . . N8 C1 C16 N1 0.8(3) no . . . . N8 C1 C16 N2 -179.37(13) no . . . . C14 C1 C16 N1 179.21(11) no . . . . C14 C1 C16 N2 -0.94(17) no . . . . C16 C1 C14 N3 -178.43(10) no . . . . C16 C1 C14 N9 0.2(2) no . . . . _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 N1 N8 3.1427(14) no . . N1 C18 3.5948(18) no . . N2 C14 2.6070(16) no . . N3 C16 3.5417(17) no . . N3 C18 3.5226(17) no . . N8 N9 3.5430(16) no . . N9 C16 2.8847(17) no . . N9 C17 3.4982(17) no . . C1 C18 2.6695(19) no . . C16 C17 3.5806(19) no . . O1 O2 3.5671(14) no . 1_455 O1 O3 3.1937(13) no . . O1 O5 2.8049(13) no . 3_545 O1 N1 3.0403(15) no . 2_546 O1 N3 3.3400(14) no . 4_554 O1 N8 2.7118(16) no . 4_454 O1 N8 3.2261(16) no . 4_554 O1 C1 3.2148(16) no . 4_554 O1 C14 3.2963(16) no . 4_554 O1 C17 3.5416(17) no . 4_454 O1 C17 3.2935(17) no . 4_554 O2 O1 3.5671(14) no . 1_655 O2 O3 3.1639(14) no . . O2 O3 3.0244(14) no . 1_655 O2 O4 3.4264(14) no . . O2 O6 3.0870(14) no . . O2 N1 2.8570(14) no . 2_546 O2 N1 3.5883(15) no . 4_554 O2 N7 2.9745(14) no . . O2 N8 3.1354(16) no . 4_554 O2 C1 3.3914(16) no . 4_554 O2 C17 3.1203(16) no . 2_556 O3 O1 3.1937(13) no . . O3 O2 3.0244(14) no . 1_455 O3 O2 3.1639(14) no . . O3 O5 3.2532(13) no . . O3 O6 3.2604(14) no . 1_455 O3 O6 3.1441(13) no . 2_446 O3 N2 2.7661(14) no . 2_446 O3 N3 3.2444(14) no . 2_456 O3 N12 2.9386(15) no . . O3 C17 3.4776(16) no . 2_456 O4 O2 3.4264(14) no . . O4 N2 3.0329(15) no . . O4 N3 2.6501(15) no . 2_456 O4 N9 3.1103(15) no . . O4 C14 3.5503(16) no . . O4 C14 3.5646(16) no . 2_456 O4 C17 3.3618(18) no . 2_556 O4 C18 2.7546(17) no . . O5 O1 2.8049(13) no . 3_555 O5 O3 3.2532(13) no . . O5 N1 2.8422(16) no . 4_454 O5 N1 3.4269(16) no . 4_554 O5 N2 3.4760(14) no . 4_554 O5 N3 3.5005(15) no . 2_456 O5 N8 3.5920(16) no . 4_454 O5 C1 3.3837(16) no . 4_554 O5 C16 3.1457(17) no . 4_554 O5 C17 3.4009(17) no . 2_456 O5 C17 3.5059(17) no . 2_556 O6 O2 3.0870(14) no . . O6 O3 3.2604(14) no . 1_655 O6 O3 3.1441(13) no . 2_546 O6 O6 3.1076(15) no . 2_446 O6 O6 3.1076(15) no . 2_546 O6 N1 3.3777(15) no . 2_546 O6 N2 3.2242(14) no . . O6 N2 3.1409(15) no . 2_446 O6 N7 3.0929(14) no . 2_546 O6 C18 3.2670(16) no . . O6 C18 3.0990(16) no . 2_446 N1 O1 3.0403(15) no . 2_446 N1 O2 2.8570(14) no . 2_446 N1 O2 3.5883(15) no . 4_555 N1 O5 2.8422(16) no . 4_455 N1 O5 3.4269(16) no . 4_555 N1 O6 3.3777(15) no . 2_446 N1 N2 3.4550(17) no . 1_455 N1 N12 3.3734(16) no . 2_446 N1 C18 3.3045(18) no . 1_455 N2 O3 2.7661(14) no . 2_546 N2 O4 3.0329(15) no . . N2 O5 3.4760(14) no . 4_555 N2 O6 3.2242(14) no . . N2 O6 3.1409(15) no . 2_546 N2 N1 3.4550(17) no . 1_655 N2 N7 3.4262(15) no . . N2 N7 3.3404(15) no . 2_546 N3 O1 3.3400(14) no . 4_555 N3 O3 3.2444(14) no . 2_556 N3 O4 2.6501(15) no . 2_556 N3 O5 3.5005(15) no . 2_556 N3 N7 3.3770(15) no . 2_556 N3 N9 3.3910(15) no . 2_456 N7 O2 2.9745(14) no . . N7 O6 3.0929(14) no . 2_446 N7 N2 3.4262(15) no . . N7 N2 3.3404(15) no . 2_446 N7 N3 3.3770(15) no . 2_456 N7 N12 3.2422(16) no . . N7 C18 3.4171(17) no . . N8 O1 2.7118(16) no . 4_455 N8 O1 3.2261(16) no . 4_555 N8 O2 3.1354(16) no . 4_555 N8 O5 3.5920(16) no . 4_455 N8 N9 3.2772(16) no . 1_455 N8 N12 3.5541(17) no . 4_455 N8 N12 3.2317(17) no . 4_555 N8 C14 3.5141(18) no . 1_455 N9 O4 3.1103(15) no . . N9 N3 3.3910(15) no . 2_556 N9 N8 3.2772(16) no . 1_655 N9 C1 3.3726(17) no . 1_655 N12 O3 2.9386(15) no . . N12 N1 3.3734(16) no . 2_546 N12 N7 3.2422(16) no . . N12 N8 3.5541(17) no . 4_454 N12 N8 3.2317(17) no . 4_554 N12 C1 3.0952(17) no . 4_554 N12 C16 3.3379(17) no . 4_554 C1 O1 3.2148(16) no . 4_555 C1 O2 3.3914(16) no . 4_555 C1 O5 3.3837(16) no . 4_555 C1 N9 3.3726(17) no . 1_455 C1 N12 3.0952(17) no . 4_555 C14 O1 3.2963(16) no . 4_555 C14 O4 3.5503(16) no . . C14 O4 3.5646(16) no . 2_556 C14 N8 3.5141(18) no . 1_655 C16 O5 3.1457(17) no . 4_555 C16 N12 3.3379(17) no . 4_555 C16 C18 3.4304(19) no . 1_455 C17 O1 3.5416(17) no . 4_455 C17 O1 3.2935(17) no . 4_555 C17 O2 3.1203(16) no . 2_456 C17 O3 3.4776(16) no . 2_556 C17 O4 3.3618(18) no . 2_456 C17 O5 3.5059(17) no . 2_456 C17 O5 3.4009(17) no . 2_556 C18 O4 2.7546(17) no . . C18 O6 3.2670(16) no . . C18 O6 3.0990(16) no . 2_546 C18 N1 3.3045(18) no . 1_655 C18 N7 3.4171(17) no . . C18 C16 3.4304(19) no . 1_655 N1 H3 2.5013 no . . N1 H6 3.0964 no . . N2 H1 2.5132 no . . N2 H2 3.1701 no . . N3 H6 3.0738 no . . N8 H2 2.9067 no . . N8 H5 3.0725 no . . N9 H3 3.1817 no . . N9 H5 2.7355 no . . C1 H1 3.2591 no . . C1 H2 2.6283 no . . C1 H3 3.1685 no . . C1 H4 3.5982 no . . C1 H5 3.1011 no . . C1 H7 3.0789 no . . C14 H3 3.5351 no . . C14 H4 3.0523 no . . C14 H6 3.1174 no . . C14 H7 3.0813 no . . C16 H4 3.2127 no . . C16 H6 2.9204 no . . H1 H3 2.3253 no . . H2 H3 3.4241 no . . H2 H6 2.5949 no . . H3 H4 2.2298 no . . H5 H7 2.4030 no . . H6 H7 2.4115 no . . O1 H1 3.3222 no . 2_446 O1 H1 2.6466 no . 2_546 O1 H2 2.7540 no . 2_546 O1 H2 3.2110 no . 4_454 O1 H3 3.3196 no . 2_446 O1 H6 1.7963 no . 4_454 O1 H7 3.5448 no . 4_454 O2 H1 1.9658 no . 2_546 O2 H2 3.2439 no . 2_546 O2 H2 3.2848 no . 4_554 O2 H3 3.5272 no . 2_546 O2 H6 2.9628 no . 4_554 O2 H7 2.1919 no . 2_556 O3 H1 2.9759 no . 2_446 O3 H3 1.8365 no . 2_446 O3 H4 3.0088 no . 1_455 O3 H4 3.4738 no . 2_446 O3 H5 2.5722 no . 2_456 O3 H7 3.0521 no . 2_456 O4 H3 3.3476 no . . O4 H4 2.8939 no . 1_455 O4 H4 2.8786 no . . O4 H5 1.7271 no . 2_456 O4 H7 3.0289 no . 2_556 O5 H1 3.3223 no . 4_454 O5 H2 1.9215 no . 4_454 O5 H5 3.3998 no . 2_456 O5 H6 3.3105 no . 2_556 O5 H6 2.8174 no . 4_454 O5 H7 3.2041 no . 2_456 O5 H7 2.8061 no . 2_556 O6 H1 2.9384 no . 2_546 O6 H3 2.9095 no . . O6 H3 2.5488 no . 2_446 O6 H3 3.2711 no . 2_546 O6 H4 2.9387 no . . O6 H4 2.4611 no . 2_446 N1 H3 3.4921 no . 1_455 N1 H4 3.2866 no . 1_455 N1 H6 3.5309 no . 3_546 N1 H7 3.3280 no . 3_546 N2 H2 3.2100 no . 1_655 N3 H4 3.4699 no . 2_456 N3 H6 3.4323 no . 1_655 N7 H1 3.4877 no . 2_546 N7 H3 3.3945 no . . N7 H3 2.5024 no . 2_446 N7 H4 3.0232 no . 1_455 N7 H4 3.3285 no . . N7 H4 3.3083 no . 2_446 N7 H5 2.5009 no . 2_456 N7 H7 3.4368 no . 2_556 N8 H1 3.3443 no . 3_556 N9 H5 3.2645 no . 2_556 N9 H6 3.2800 no . 1_655 N12 H1 2.6644 no . 2_546 N12 H2 3.4254 no . 2_546 N12 H2 2.9061 no . 4_454 N12 H6 2.6409 no . 4_454 N12 H6 3.4141 no . 4_554 N12 H7 2.8807 no . 2_556 C14 H6 3.2053 no . 1_655 C16 H4 3.2593 no . 1_455 C17 H1 3.5616 no . 3_556 C17 H2 3.3230 no . 3_556 C18 H2 3.2610 no . 1_655 C18 H5 3.4788 no . 2_556 H1 O1 2.6466 no . 2_446 H1 O1 3.3222 no . 2_546 H1 O2 1.9658 no . 2_446 H1 O3 2.9759 no . 2_546 H1 O5 3.3223 no . 4_455 H1 O6 2.9384 no . 2_446 H1 N7 3.4877 no . 2_446 H1 N8 3.3443 no . 3_546 H1 N12 2.6644 no . 2_446 H1 C17 3.5616 no . 3_546 H1 H3 3.4566 no . 1_455 H1 H4 3.5333 no . 1_455 H1 H6 3.0967 no . 3_546 H1 H7 3.5029 no . 3_546 H2 O1 2.7540 no . 2_446 H2 O1 3.2110 no . 4_455 H2 O2 3.2439 no . 2_446 H2 O2 3.2848 no . 4_555 H2 O5 1.9215 no . 4_455 H2 N2 3.2100 no . 1_455 H2 N12 3.4254 no . 2_446 H2 N12 2.9061 no . 4_455 H2 C17 3.3230 no . 3_546 H2 C18 3.2610 no . 1_455 H2 H3 3.3789 no . 1_455 H2 H4 3.4983 no . 1_455 H2 H7 3.0214 no . 3_546 H3 O1 3.3196 no . 2_546 H3 O2 3.5272 no . 2_446 H3 O3 1.8365 no . 2_546 H3 O4 3.3476 no . . H3 O6 2.9095 no . . H3 O6 3.2711 no . 2_446 H3 O6 2.5488 no . 2_546 H3 N1 3.4921 no . 1_655 H3 N7 3.3945 no . . H3 N7 2.5024 no . 2_546 H3 H1 3.4566 no . 1_655 H3 H2 3.3789 no . 1_655 H4 O3 3.0088 no . 1_655 H4 O3 3.4738 no . 2_546 H4 O4 2.8786 no . . H4 O4 2.8939 no . 1_655 H4 O6 2.9387 no . . H4 O6 2.4611 no . 2_546 H4 N1 3.2866 no . 1_655 H4 N3 3.4699 no . 2_556 H4 N7 3.3285 no . . H4 N7 3.0232 no . 1_655 H4 N7 3.3083 no . 2_546 H4 C16 3.2593 no . 1_655 H4 H1 3.5333 no . 1_655 H4 H2 3.4983 no . 1_655 H4 H5 2.9531 no . 2_556 H5 O3 2.5722 no . 2_556 H5 O4 1.7271 no . 2_556 H5 O5 3.3998 no . 2_556 H5 N7 2.5009 no . 2_556 H5 N9 3.2645 no . 2_456 H5 C18 3.4788 no . 2_456 H5 H4 2.9531 no . 2_456 H5 H7 3.4242 no . 1_655 H6 O1 1.7963 no . 4_455 H6 O2 2.9628 no . 4_555 H6 O5 3.3105 no . 2_456 H6 O5 2.8174 no . 4_455 H6 N1 3.5309 no . 3_556 H6 N3 3.4323 no . 1_455 H6 N9 3.2800 no . 1_455 H6 N12 2.6409 no . 4_455 H6 N12 3.4141 no . 4_555 H6 C14 3.2053 no . 1_455 H6 H1 3.0967 no . 3_556 H7 O1 3.5448 no . 4_455 H7 O2 2.1919 no . 2_456 H7 O3 3.0521 no . 2_556 H7 O4 3.0289 no . 2_456 H7 O5 2.8061 no . 2_456 H7 O5 3.2041 no . 2_556 H7 N1 3.3280 no . 3_556 H7 N7 3.4368 no . 2_456 H7 N12 2.8807 no . 2_456 H7 H1 3.5029 no . 3_556 H7 H2 3.0214 no . 3_556 H7 H5 3.4242 no . 1_455 #============================================================================== _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 . . 2_446 2.8570(14) 0.930 1.966 159.9 no N1 H2 O5 . . 4_455 2.8422(16) 0.930 1.921 170.1 no N2 H3 O3 . . 2_546 2.7661(14) 0.930 1.836 178.0 no N3 H5 O4 . . 2_556 2.6501(15) 0.930 1.727 171.3 no N8 H6 O1 . . 4_455 2.7118(16) 0.930 1.796 167.5 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 #==============================================================================