data_General _audit_creation_date 2014-12-24 _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. M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, D. Siliqi, R. Spagna (2007) SIR2008 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. 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 'C18 H26 N4 O10' _chemical_formula_moiety 'C18 H26 N4 O10' _chemical_formula_weight 458.42 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,1/2+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '+X,1/2-Y,1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 6.0268(14) _cell_length_b 6.2560(14) _cell_length_c 27.977(7) _cell_angle_alpha 90.0000 _cell_angle_beta 94.216(7) _cell_angle_gamma 90.0000 _cell_volume 1052.0(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 2292 _cell_measurement_theta_min 3.34 _cell_measurement_theta_max 25.02 _cell_measurement_temperature 293 #------------------------------------------------------------------------------ _exptl_crystal_description Platelet _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.030 _exptl_crystal_density_diffrn 1.447 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 484.00 _exptl_absorpt_coefficient_mu 0.119 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.532 _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 7835 _diffrn_reflns_av_R_equivalents 0.0758 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measured_fraction_theta_full 0.993 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _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 1854 _reflns_number_gt 1000 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0615 _refine_ls_wR_factor_ref 0.2064 _refine_ls_number_restraints 5 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 1854 _refine_ls_number_parameters 163 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1019P)^2^+0.3026P] 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 0.003 _refine_diff_density_max 0.420 _refine_diff_density_min -0.460 _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 0.8146(5) 0.6775(5) 0.67973(10) 0.0565(9) Uani 1.0 4 d . . . O2 O 0.9490(5) 0.9724(5) 0.74068(10) 0.0564(9) Uani 1.0 4 d . . . O3 O -0.1592(5) 0.7637(5) 0.52342(10) 0.0556(9) Uani 1.0 4 d . . . O4 O 0.2471(7) 0.5052(7) 0.56041(14) 0.0739(12) Uani 1.0 4 d . . . O5 O 0.6928(6) 0.4690(6) 0.59321(12) 0.0587(9) Uani 1.0 4 d . . . N1 N 0.0739(5) 0.9765(6) 0.59647(11) 0.0437(9) Uani 1.0 4 d . . . N2 N -0.1250(5) 1.0502(6) 0.57185(11) 0.0479(10) Uani 1.0 4 d . . . C1 C 0.3548(7) 1.0659(7) 0.65867(13) 0.0409(10) Uani 1.0 4 d . . . C2 C 0.4825(7) 0.8795(6) 0.65453(13) 0.0433(11) Uani 1.0 4 d . . . C3 C 0.6805(6) 0.8553(7) 0.68169(13) 0.0406(10) Uani 1.0 4 d . . . C4 C 0.7548(6) 1.0143(7) 0.71480(13) 0.0426(10) Uani 1.0 4 d . . . C5 C 0.6287(7) 1.1957(7) 0.71932(14) 0.0494(11) Uani 1.0 4 d . . . C6 C 0.4307(7) 1.2224(7) 0.69126(13) 0.0488(11) Uani 1.0 4 d . . . C7 C 0.1492(7) 1.1017(7) 0.63028(14) 0.0449(11) Uani 1.0 4 d . . . C8 C -0.2241(6) 0.9419(7) 0.53641(15) 0.0498(11) Uani 1.0 4 d . . . C9 C -0.4179(9) 1.0530(8) 0.5150(3) 0.110(3) Uani 1.0 4 d . . . H1 H 0.7626 0.5964 0.6588 0.0678 Uiso 1.0 4 calc R . . H2 H 0.9889 1.0787 0.7561 0.0677 Uiso 1.0 4 calc R . . H2A H -0.1821 1.1690 0.5804 0.0574 Uiso 1.0 4 calc R . . H2B H 0.4329 0.7722 0.6333 0.0520 Uiso 1.0 4 calc R . . H4A H 0.218(10) 0.433(8) 0.5362(13) 0.09(2) Uiso 1.0 4 d . . . H4B H 0.158(12) 0.615(12) 0.556(3) 0.13(3) Uiso 1.0 4 d . . . H5A H 0.560(3) 0.470(10) 0.585(2) 0.10(2) Uiso 1.0 4 d . . . H5B H 0.753(9) 0.555(9) 0.5761(19) 0.12(3) Uiso 1.0 4 d . . . H5 H 0.6763 1.3008 0.7412 0.0592 Uiso 1.0 4 calc R . . H6 H 0.3478 1.3465 0.6943 0.0586 Uiso 1.0 4 calc R . . H7 H 0.0662 1.2222 0.6368 0.0539 Uiso 1.0 4 calc R . . H9A H -0.4932 1.1158 0.5411 0.1318 Uiso 1.0 4 calc R . . H9B H -0.3635 1.1708 0.4966 0.1318 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 0.0569(18) 0.0467(18) 0.062(2) 0.0116(15) -0.0198(15) -0.0059(14) O2 0.0456(17) 0.064(2) 0.0566(18) -0.0054(15) -0.0182(15) -0.0039(15) O3 0.0535(17) 0.0499(19) 0.0602(18) 0.0104(15) -0.0169(14) -0.0055(15) O4 0.068(3) 0.066(3) 0.084(3) 0.0179(19) -0.017(2) -0.009(2) O5 0.055(2) 0.052(2) 0.067(2) 0.0079(17) -0.0065(18) -0.0057(17) N1 0.0349(17) 0.048(2) 0.0467(18) 0.0075(15) -0.0074(15) 0.0043(15) N2 0.0339(17) 0.044(2) 0.063(2) 0.0118(15) -0.0155(17) -0.0033(16) C1 0.043(2) 0.043(3) 0.036(2) 0.0032(18) -0.0038(17) -0.0029(17) C2 0.049(3) 0.041(3) 0.038(2) 0.0005(19) -0.0088(19) -0.0047(17) C3 0.038(2) 0.043(3) 0.040(2) 0.0009(18) -0.0059(18) 0.0022(17) C4 0.035(2) 0.055(3) 0.037(2) -0.0063(18) -0.0056(17) 0.0044(17) C5 0.050(3) 0.051(3) 0.046(3) -0.005(2) -0.004(2) -0.0102(19) C6 0.049(3) 0.048(3) 0.049(3) 0.004(2) 0.001(2) -0.0080(19) C7 0.041(3) 0.043(3) 0.051(3) 0.0067(18) -0.0005(19) -0.0012(19) C8 0.041(3) 0.043(3) 0.063(3) 0.001(2) -0.017(2) 0.003(2) C9 0.084(4) 0.050(3) 0.182(7) 0.015(3) -0.080(5) -0.020(4) #============================================================================== _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 'Il Milione (Burla, et al., 2007)' _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 C3 1.378(5) yes . . O2 C4 1.356(5) yes . . O3 C8 1.245(5) yes . . N1 N2 1.415(5) yes . . N1 C7 1.285(5) yes . . N2 C8 1.308(5) yes . . C1 C2 1.407(6) yes . . C1 C6 1.392(6) yes . . C1 C7 1.439(6) yes . . C2 C3 1.375(5) yes . . C3 C4 1.409(6) yes . . C4 C5 1.377(6) yes . . C5 C6 1.389(6) yes . . C8 C9 1.451(7) yes . . C9 C9 1.415(8) yes . 3_476 O1 H1 0.820 no . . O2 H2 0.820 no . . O4 H4A 0.82(4) no . . O4 H4B 0.87(7) no . . O5 H5A 0.821(19) no . . O5 H5B 0.82(6) no . . N2 H2A 0.860 no . . C2 H2B 0.930 no . . C5 H5 0.930 no . . C6 H6 0.930 no . . C7 H7 0.930 no . . C9 H9A 0.970 no . . C9 H9B 0.970 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 N2 N1 C7 113.6(4) yes . . . N1 N2 C8 121.6(4) yes . . . C2 C1 C6 118.8(4) yes . . . C2 C1 C7 122.5(4) yes . . . C6 C1 C7 118.7(4) yes . . . C1 C2 C3 120.2(4) yes . . . O1 C3 C2 123.7(4) yes . . . O1 C3 C4 115.9(3) yes . . . C2 C3 C4 120.4(4) yes . . . O2 C4 C3 115.8(4) yes . . . O2 C4 C5 124.8(4) yes . . . C3 C4 C5 119.4(4) yes . . . C4 C5 C6 120.3(4) yes . . . C1 C6 C5 120.9(4) yes . . . N1 C7 C1 123.7(4) yes . . . O3 C8 N2 123.3(4) yes . . . O3 C8 C9 124.7(4) yes . . . N2 C8 C9 111.9(4) yes . . . C8 C9 C9 121.8(5) yes . . 3_476 C3 O1 H1 109.469 no . . . C4 O2 H2 109.470 no . . . H4A O4 H4B 104(6) no . . . H5A O5 H5B 107(6) no . . . N1 N2 H2A 119.226 no . . . C8 N2 H2A 119.223 no . . . C1 C2 H2B 119.876 no . . . C3 C2 H2B 119.878 no . . . C4 C5 H5 119.874 no . . . C6 C5 H5 119.869 no . . . C1 C6 H6 119.568 no . . . C5 C6 H6 119.573 no . . . N1 C7 H7 118.153 no . . . C1 C7 H7 118.136 no . . . C8 C9 H9A 106.869 no . . . C8 C9 H9B 106.881 no . . . C9 C9 H9A 106.871 no 3_476 . . C9 C9 H9B 106.887 no 3_476 . . H9A C9 H9B 106.679 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 N2 N1 C7 C1 -176.8(3) no . . . . C7 N1 N2 C8 -180.0(3) no . . . . N1 N2 C8 O3 3.8(6) no . . . . N1 N2 C8 C9 -177.0(3) no . . . . C2 C1 C6 C5 -0.1(6) no . . . . C6 C1 C2 C3 -1.1(6) no . . . . C2 C1 C7 N1 -5.6(6) no . . . . C7 C1 C2 C3 178.5(4) no . . . . C6 C1 C7 N1 173.9(4) no . . . . C7 C1 C6 C5 -179.7(4) no . . . . C1 C2 C3 O1 179.9(4) no . . . . C1 C2 C3 C4 1.6(6) no . . . . O1 C3 C4 O2 -0.1(5) no . . . . O1 C3 C4 C5 -179.3(3) no . . . . C2 C3 C4 O2 178.3(4) no . . . . C2 C3 C4 C5 -0.8(6) no . . . . O2 C4 C5 C6 -179.5(4) no . . . . C3 C4 C5 C6 -0.4(6) no . . . . C4 C5 C6 C1 0.9(6) no . . . . O3 C8 C9 C9 15.7(8) no . . . 3_476 N2 C8 C9 C9 -163.5(5) no . . . 3_476 C8 C9 C9 C8 -180(421969) no . . 3_476 3_476 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 O2 2.601(4) no . . O3 N1 2.739(4) no . . O3 C9 2.926(6) no . 3_476 N1 C2 2.913(5) no . . N2 C9 3.595(7) no . 3_476 C1 C4 2.797(5) no . . C2 C5 2.782(6) no . . C3 C6 2.770(6) no . . C7 C8 3.477(6) no . . O1 O2 2.858(4) no . 2_746 O1 O5 2.800(5) no . . O1 N1 3.450(5) no . 1_655 O1 C5 3.428(5) no . 1_545 O2 O1 2.858(4) no . 2_756 O2 O2 3.223(5) no . 2_746 O2 O2 3.223(5) no . 2_756 O2 C1 3.523(5) no . 1_655 O2 C4 3.554(5) no . 2_746 O2 C5 3.211(5) no . 2_746 O2 C6 3.457(5) no . 2_646 O2 C7 3.493(5) no . 1_655 O3 O4 3.051(5) no . . O3 O4 2.903(5) no . 3_566 O3 O5 2.874(5) no . 1_455 O3 N2 3.474(5) no . 3_576 O3 C8 3.479(5) no . 3_576 O4 O3 3.051(5) no . . O4 O3 2.903(5) no . 3_566 O4 O5 3.536(6) no . 1_455 O4 O5 2.783(6) no . . O4 N1 3.310(6) no . . O4 C7 3.273(6) no . 1_545 O5 O1 2.800(5) no . . O5 O3 2.874(5) no . 1_655 O5 O4 2.783(6) no . . O5 O4 3.536(6) no . 1_655 O5 N2 2.920(5) no . 1_645 O5 C2 3.386(6) no . . O5 C3 3.464(5) no . . O5 C8 3.412(6) no . 1_655 O5 C9 3.434(7) no . 1_645 N1 O1 3.450(5) no . 1_455 N1 O4 3.310(6) no . . N1 C3 3.566(5) no . 1_455 N2 O3 3.474(5) no . 3_576 N2 O5 2.920(5) no . 1_465 N2 C2 3.590(5) no . 1_455 N2 C3 3.583(5) no . 1_455 C1 O2 3.523(5) no . 1_455 C2 O5 3.386(6) no . . C2 N2 3.590(5) no . 1_655 C3 O5 3.464(5) no . . C3 N1 3.566(5) no . 1_655 C3 N2 3.583(5) no . 1_655 C3 C5 3.591(6) no . 2_646 C4 O2 3.554(5) no . 2_756 C4 C6 3.453(6) no . 2_646 C4 C7 3.517(6) no . 1_655 C5 O1 3.428(5) no . 1_565 C5 O2 3.211(5) no . 2_756 C5 C3 3.591(6) no . 2_656 C6 O2 3.457(5) no . 2_656 C6 C4 3.453(6) no . 2_656 C7 O2 3.493(5) no . 1_455 C7 O4 3.273(6) no . 1_565 C7 C4 3.517(6) no . 1_455 C8 O3 3.479(5) no . 3_576 C8 O5 3.412(6) no . 1_455 C8 C8 3.575(6) no . 3_576 C9 O5 3.434(7) no . 1_465 O1 H2 3.4122 no . . O1 H2B 2.6248 no . . O2 H1 3.4155 no . . O2 H5 2.6317 no . . O3 H2A 3.0036 no . . O3 H9A 3.0486 no . . O3 H9A 2.7672 no . 3_476 O3 H9B 2.9040 no . . O3 H9B 2.9185 no . 3_476 N1 H2B 2.6553 no . . N2 H7 2.3404 no . . N2 H9A 2.3565 no . . N2 H9B 2.5741 no . . C1 H5 3.2548 no . . C2 H1 2.4436 no . . C2 H6 3.2501 no . . C2 H7 3.3096 no . . C3 H2 3.0297 no . . C3 H5 3.2484 no . . C4 H1 3.0500 no . . C4 H2B 3.2556 no . . C4 H6 3.2336 no . . C5 H2 2.4453 no . . C6 H2B 3.2498 no . . C6 H7 2.5799 no . . C7 H2A 2.3883 no . . C7 H2B 2.6750 no . . C7 H6 2.5825 no . . C8 H9A 2.6813 no . 3_476 C8 H9B 2.6813 no . 3_476 C9 H2A 2.3475 no . . H1 H2B 2.3362 no . . H2 H5 2.3531 no . . H2A H7 2.1197 no . . H2A H9A 2.1291 no . . H2A H9B 2.5131 no . . H2B H7 3.5842 no . . H5 H6 2.3116 no . . H6 H7 2.3816 no . . H9A H9A 2.7126 no . 3_476 H9A H9B 2.2218 no . 3_476 H9B H9B 2.7126 no . 3_476 O1 H2 2.1657 no . 2_746 O1 H5A 3.25(5) no . . O1 H5B 3.00(6) no . . O1 H5 3.0694 no . 1_545 O1 H6 3.5411 no . 1_545 O1 H7 3.4824 no . 1_645 O2 H1 3.2885 no . 2_756 O2 H2 2.4917 no . 2_746 O2 H5 2.5180 no . 2_746 O2 H6 2.7584 no . 2_646 O2 H7 3.4195 no . 1_655 O3 H4A 3.08(6) no . . O3 H4A 2.08(5) no . 3_566 O3 H4B 2.26(7) no . . O3 H4B 3.25(7) no . 3_566 O3 H5A 3.10(5) no . 1_455 O3 H5B 2.07(6) no . 1_455 O3 H9B 3.2658 no . 3_576 O4 H2A 3.4114 no . 1_545 O4 H2B 2.8059 no . . O4 H5A 1.97(3) no . . O4 H5B 3.06(6) no . 1_455 O4 H5B 3.06(6) no . . O4 H7 3.0381 no . 1_545 O4 H9A 2.9670 no . 1_645 O4 H9B 2.7032 no . 3_576 O5 H1 2.0162 no . . O5 H2A 2.0641 no . 1_645 O5 H2B 2.7516 no . . O5 H4A 3.18(6) no . . O5 H4B 3.44(7) no . . O5 H4B 3.19(7) no . 1_655 O5 H7 2.9211 no . 1_645 O5 H9A 2.8335 no . 1_645 O5 H9B 3.2817 no . 1_645 N1 H1 3.5636 no . 1_455 N1 H4A 3.46(5) no . 1_565 N1 H4B 2.59(8) no . . N1 H5B 3.30(6) no . 1_455 N1 H9A 3.2500 no . 1_655 N1 H9B 3.3678 no . 3_576 N2 H4A 3.36(6) no . 1_565 N2 H4B 3.26(8) no . . N2 H5A 3.28(5) no . 1_465 N2 H5B 3.19(6) no . 1_455 N2 H5B 3.25(6) no . 1_465 C1 H5A 3.55(6) no . 1_565 C1 H5 3.2717 no . 2_646 C1 H9A 3.4936 no . 1_655 C2 H2A 3.5052 no . 1_655 C2 H5A 3.28(6) no . . C2 H5B 3.48(6) no . . C2 H5 3.1737 no . 2_646 C2 H9A 3.5144 no . 1_655 C3 H2 3.0790 no . 2_746 C3 H2A 3.5940 no . 1_655 C3 H5B 3.56(6) no . . C3 H5 3.1734 no . 2_646 C3 H6 3.4869 no . 2_646 C3 H7 3.5612 no . 1_655 C4 H2 3.2073 no . 2_746 C4 H5 3.2426 no . 2_646 C4 H6 2.8608 no . 2_646 C4 H7 3.2532 no . 1_655 C5 H1 3.1623 no . 1_565 C5 H2 3.3604 no . 2_756 C5 H5 3.3164 no . 2_646 C5 H6 3.2536 no . 2_646 C6 H1 3.2503 no . 1_565 C6 H2 3.4506 no . 1_455 C6 H5A 3.50(6) no . 1_565 C6 H5 3.3343 no . 2_646 C7 H4A 3.40(5) no . 1_565 C7 H9A 3.4165 no . 1_655 C8 H4A 3.10(5) no . 3_566 C8 H4B 3.10(7) no . . C8 H5A 3.54(6) no . 1_455 C8 H5B 2.67(6) no . 1_455 C9 H4A 3.32(6) no . 1_465 C9 H4B 3.35(7) no . 3_576 C9 H5A 3.26(6) no . 1_465 H1 O2 3.2885 no . 2_746 H1 O5 2.0162 no . . H1 N1 3.5636 no . 1_655 H1 C5 3.1623 no . 1_545 H1 C6 3.2503 no . 1_545 H1 H2 2.7192 no . 2_746 H1 H2A 3.4900 no . 1_645 H1 H5A 2.4624 no . . H1 H5B 2.3249 no . . H1 H5 3.0306 no . 1_545 H1 H6 3.1691 no . 1_545 H1 H7 3.0618 no . 1_645 H2 O1 2.1657 no . 2_756 H2 O2 2.4917 no . 2_756 H2 C3 3.0790 no . 2_756 H2 C4 3.2073 no . 2_756 H2 C5 3.3604 no . 2_746 H2 C6 3.4506 no . 1_655 H2 H1 2.7192 no . 2_756 H2 H2 3.1508 no . 2_746 H2 H2 3.1508 no . 2_756 H2 H5 2.6606 no . 2_746 H2 H6 3.3214 no . 1_655 H2 H6 2.9266 no . 2_646 H2 H7 3.5221 no . 1_655 H2A O4 3.4114 no . 1_565 H2A O5 2.0641 no . 1_465 H2A C2 3.5052 no . 1_455 H2A C3 3.5940 no . 1_455 H2A H1 3.4900 no . 1_465 H2A H4A 3.2409 no . 1_565 H2A H4B 3.5528 no . 1_565 H2A H5A 2.4508 no . 1_465 H2A H5B 2.4472 no . 1_465 H2B O4 2.8059 no . . H2B O5 2.7516 no . . H2B H4B 2.8003 no . . H2B H5A 2.4855 no . . H2B H5B 2.9296 no . . H2B H6 3.2241 no . 1_545 H2B H9A 3.4132 no . 1_655 H4A O3 3.08(6) no . . H4A O3 2.08(5) no . 3_566 H4A O5 3.18(6) no . . H4A N1 3.46(5) no . 1_545 H4A N2 3.36(6) no . 1_545 H4A C7 3.40(5) no . 1_545 H4A C8 3.10(5) no . 3_566 H4A C9 3.32(6) no . 1_645 H4A H2A 3.2409 no . 1_545 H4A H4A 3.31(7) no . 3_566 H4A H4B 3.32(8) no . 3_566 H4A H5A 2.39(6) no . . H4A H5B 3.19(8) no . 1_455 H4A H5B 3.42(8) no . . H4A H5B 3.16(7) no . 3_666 H4A H7 3.2966 no . 1_545 H4A H9A 2.6337 no . 1_645 H4A H9B 3.2672 no . 1_645 H4A H9B 2.8078 no . 3_576 H4B O3 2.26(7) no . . H4B O3 3.25(7) no . 3_566 H4B O5 3.19(7) no . 1_455 H4B O5 3.44(7) no . . H4B N1 2.59(8) no . . H4B N2 3.26(8) no . . H4B C8 3.10(7) no . . H4B C9 3.35(7) no . 3_576 H4B H2A 3.5528 no . 1_545 H4B H2B 2.8003 no . . H4B H4A 3.32(8) no . 3_566 H4B H5A 2.65(8) no . . H4B H5B 2.57(9) no . 1_455 H4B H7 3.4036 no . 1_545 H4B H9B 2.4084 no . 3_576 H5A O1 3.25(5) no . . H5A O3 3.10(5) no . 1_655 H5A O4 1.97(3) no . . H5A N2 3.28(5) no . 1_645 H5A C1 3.55(6) no . 1_545 H5A C2 3.28(6) no . . H5A C6 3.50(6) no . 1_545 H5A C8 3.54(6) no . 1_655 H5A C9 3.26(6) no . 1_645 H5A H1 2.4624 no . . H5A H2A 2.4508 no . 1_645 H5A H2B 2.4855 no . . H5A H4A 2.39(6) no . . H5A H4B 2.65(8) no . . H5A H6 3.4961 no . 1_545 H5A H9A 2.5360 no . 1_645 H5A H9B 3.1529 no . 1_645 H5A H9B 3.3481 no . 3_576 H5B O1 3.00(6) no . . H5B O3 2.07(6) no . 1_655 H5B O4 3.06(6) no . . H5B O4 3.06(6) no . 1_655 H5B N1 3.30(6) no . 1_655 H5B N2 3.25(6) no . 1_645 H5B N2 3.19(6) no . 1_655 H5B C2 3.48(6) no . . H5B C3 3.56(6) no . . H5B C8 2.67(6) no . 1_655 H5B H1 2.3249 no . . H5B H2A 2.4472 no . 1_645 H5B H2B 2.9296 no . . H5B H4A 3.42(8) no . . H5B H4A 3.19(8) no . 1_655 H5B H4A 3.16(7) no . 3_666 H5B H4B 2.57(9) no . 1_655 H5B H7 3.2117 no . 1_645 H5B H9A 3.2384 no . 1_645 H5B H9B 3.3138 no . 1_645 H5B H9B 3.4463 no . 3_576 H5 O1 3.0694 no . 1_565 H5 O2 2.5180 no . 2_756 H5 C1 3.2717 no . 2_656 H5 C2 3.1737 no . 2_656 H5 C3 3.1734 no . 2_656 H5 C4 3.2426 no . 2_656 H5 C5 3.3164 no . 2_656 H5 C6 3.3343 no . 2_656 H5 H1 3.0306 no . 1_565 H5 H2 2.6606 no . 2_756 H5 H6 3.3754 no . 2_646 H6 O1 3.5411 no . 1_565 H6 O2 2.7584 no . 2_656 H6 C3 3.4869 no . 2_656 H6 C4 2.8608 no . 2_656 H6 C5 3.2536 no . 2_656 H6 H1 3.1691 no . 1_565 H6 H2 3.3214 no . 1_455 H6 H2 2.9266 no . 2_656 H6 H2B 3.2241 no . 1_565 H6 H5A 3.4961 no . 1_565 H6 H5 3.3754 no . 2_656 H7 O1 3.4824 no . 1_465 H7 O2 3.4195 no . 1_455 H7 O4 3.0381 no . 1_565 H7 O5 2.9211 no . 1_465 H7 C3 3.5612 no . 1_455 H7 C4 3.2532 no . 1_455 H7 H1 3.0618 no . 1_465 H7 H2 3.5221 no . 1_455 H7 H4A 3.2966 no . 1_565 H7 H4B 3.4036 no . 1_565 H7 H5B 3.2117 no . 1_465 H9A O4 2.9670 no . 1_465 H9A O5 2.8335 no . 1_465 H9A N1 3.2500 no . 1_455 H9A C1 3.4936 no . 1_455 H9A C2 3.5144 no . 1_455 H9A C7 3.4165 no . 1_455 H9A H2B 3.4132 no . 1_455 H9A H4A 2.6337 no . 1_465 H9A H5A 2.5360 no . 1_465 H9A H5B 3.2384 no . 1_465 H9B O3 3.2658 no . 3_576 H9B O4 2.7032 no . 3_576 H9B O5 3.2817 no . 1_465 H9B N1 3.3678 no . 3_576 H9B H4A 3.2672 no . 1_465 H9B H4A 2.8078 no . 3_576 H9B H4B 2.4084 no . 3_576 H9B H5A 3.1529 no . 1_465 H9B H5A 3.3481 no . 3_576 H9B H5B 3.3138 no . 1_465 H9B H5B 3.4463 no . 3_576 #============================================================================== 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 O1 H1 O5 . . . 2.800(5) 0.820 2.016 159.7 no O2 H2 O1 . . 2_756 2.858(4) 0.820 2.166 142.2 no O4 H4A O3 . . 3_566 2.903(5) 0.824 2.08(4) 177(5) no O5 H5A O4 . . . 2.783(6) 0.821 1.966(19) 173(6) no O5 H5B O3 . . 1_655 2.874(5) 0.820 2.07(6) 168(5) no N2 H2A O5 . . 1_465 2.920(5) 0.860 2.064 173.1 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 #==============================================================================