# CIF produced by WinGX routine CIF_UPDATE # Created on 2005-03-31 at 14:43:07 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.2 # Request file : c:\wingx\files\archive.dat # CIF files read : shelxl struct data_shelxl _audit_creation_date 2005-03-31T14:43:07-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FO #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C32 H52 N4 O12' _chemical_formula_sum 'C32 H52 N4 O12' _chemical_formula_weight 684.78 _chemical_compound_source 'synthesis as described' _chemical_absolute_configuration unk #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C 2 2 21' _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_Int_Tables_number 20 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 14.8371(10) _cell_length_b 14.9509(10) _cell_length_c 17.0664(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3785.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 95(2) _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_wavelength 0.4959 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.025 _exptl_crystal_size_min '<0.01' _exptl_crystal_density_diffrn 1.201 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1472 _exptl_special_details ;The data was collected at The Advanced Photon Source at the beamline ChemMatCARS sector 15 by Dr. Maren Pink of Indiana University. ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.022 _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 95(2) _diffrn_radiation_wavelength 0.4959 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_number 7626 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.9 _diffrn_reflns_theta_max 17.5 _diffrn_reflns_theta_full 17.5 _diffrn_measured_fraction_theta_full 0.972 _diffrn_measured_fraction_theta_max 0.972 _reflns_number_total 1927 _reflns_number_gt 1724 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_solution 'SIR-92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ;The molecule contains a crystallographic two-fold rotation axis. Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+5.5063P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 1927 _refine_ls_number_parameters 223 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0638 _refine_ls_R_factor_gt 0.0566 _refine_ls_wR_factor_ref 0.1559 _refine_ls_wR_factor_gt 0.1507 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.001 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_diff_density_max 0.482 _refine_diff_density_min -0.234 _refine_diff_density_rms 0.054 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0007 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0018 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0039 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 N1 N 0.7847(3) 0.2559(2) 0.6063(2) 0.0336(8) Uani 1 1 d . . . H1N H 0.7485 0.2763 0.643 0.04 Uiso 1 1 calc R . . O1 O 0.7460(2) 0.28465(17) 0.45380(17) 0.0343(7) Uani 1 1 d . . . C1 C 0.8250(3) 0.3217(2) 0.4762(2) 0.0331(9) Uani 1 1 d . . . O2 O 0.7540(2) 0.01920(15) 0.63066(17) 0.0306(7) Uani 1 1 d . . . N2 N 0.8189(2) -0.14747(19) 0.63000(18) 0.0280(7) Uani 1 1 d . . . H2N H 0.8047 -0.1454 0.58 0.034 Uiso 1 1 calc R . . C2 C 0.8467(3) 0.3160(3) 0.5645(2) 0.0330(9) Uani 1 1 d . . . H2 H 0.9091 0.2916 0.5702 0.04 Uiso 1 1 calc R . . C3 C 0.7851(3) 0.1686(3) 0.5868(2) 0.0317(9) Uani 1 1 d . . . C4 C 0.7168(3) 0.1092(2) 0.6292(3) 0.0320(9) Uani 1 1 d . . . H4 H 0.7056 0.1315 0.6836 0.038 Uiso 1 1 calc R . . C5 C 0.8268(3) 0.0097(2) 0.6757(2) 0.0296(8) Uani 1 1 d . . . C6 C 0.8770(3) -0.0778(2) 0.6620(3) 0.0335(9) Uani 1 1 d . . . H6 H 0.9029 -0.0989 0.7129 0.04 Uiso 1 1 calc R . . C7 C 0.7865(3) -0.2140(2) 0.6733(2) 0.0315(9) Uani 1 1 d . . . C8 C 0.7280(3) -0.2825(3) 0.6308(3) 0.0378(11) Uani 1 1 d . . . H8 H 0.7401 -0.3431 0.6532 0.045 Uiso 1 1 calc R . . O10 O 0.8773(2) 0.35487(19) 0.43128(18) 0.0415(8) Uani 1 1 d . . . C21 C 0.8454(3) 0.4103(3) 0.5996(3) 0.0370(10) Uani 1 1 d . . . H21 H 0.8815 0.4495 0.5639 0.044 Uiso 1 1 calc R . . C22 C 0.7492(4) 0.4491(3) 0.6023(3) 0.0448(11) Uani 1 1 d . . . H22A H 0.7519 0.5125 0.6167 0.067 Uiso 1 1 calc R . . H22B H 0.7135 0.4165 0.6413 0.067 Uiso 1 1 calc R . . H22C H 0.7209 0.443 0.5506 0.067 Uiso 1 1 calc R . . C23 C 0.8880(5) 0.4160(4) 0.6798(3) 0.0632(16) Uani 1 1 d . . . H23A H 0.8842 0.4776 0.6991 0.095 Uiso 1 1 calc R . . H23B H 0.9514 0.3979 0.6764 0.095 Uiso 1 1 calc R . . H23C H 0.8561 0.3761 0.7159 0.095 Uiso 1 1 calc R . . O30 O 0.8348(2) 0.13853(19) 0.53641(16) 0.0397(8) Uani 1 1 d . . . C41 C 0.6294(3) 0.1039(3) 0.5830(3) 0.0470(12) Uani 1 1 d . . . H41A H 0.5868 0.0649 0.6105 0.07 Uiso 1 1 calc R . . H41B H 0.6417 0.0795 0.5308 0.07 Uiso 1 1 calc R . . H41C H 0.6035 0.1639 0.5779 0.07 Uiso 1 1 calc R . . O50 O 0.8522(2) 0.0664(2) 0.72113(18) 0.0445(8) Uani 1 1 d . . . C61 C 0.9570(3) -0.0620(3) 0.6010(3) 0.0430(11) Uani 1 1 d . . . H61 H 0.9297 -0.0528 0.5481 0.052 Uiso 1 1 calc R . . C62 C 1.0138(4) -0.1479(3) 0.5982(3) 0.0516(12) Uani 1 1 d . . . H62A H 1.0656 -0.1388 0.5635 0.077 Uiso 1 1 calc R . . H62B H 0.9768 -0.1972 0.5782 0.077 Uiso 1 1 calc R . . H62C H 1.0351 -0.1624 0.651 0.077 Uiso 1 1 calc R . . C63 C 1.0132(4) 0.0203(3) 0.6206(3) 0.0493(12) Uani 1 1 d . . . H63A H 1.0638 0.0247 0.5839 0.074 Uiso 1 1 calc R . . H63B H 1.0364 0.0152 0.6742 0.074 Uiso 1 1 calc R . . H63C H 0.9756 0.074 0.6162 0.074 Uiso 1 1 calc R . . O70 O 0.7974(3) -0.22071(19) 0.74444(19) 0.0467(9) Uani 1 1 d . . . C81 C 0.6296(4) -0.2612(3) 0.6403(4) 0.0564(15) Uani 1 1 d . . . H81A H 0.5935 -0.3055 0.6119 0.085 Uiso 1 1 calc R . . H81B H 0.6174 -0.2014 0.6192 0.085 Uiso 1 1 calc R . . H81C H 0.6137 -0.2626 0.6961 0.085 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.064(2) 0.0177(14) 0.0195(17) -0.0006(13) 0.0057(16) -0.0032(15) O1 0.0627(18) 0.0172(11) 0.0231(15) -0.0018(10) 0.0036(13) 0.0055(13) C1 0.062(3) 0.0147(16) 0.023(2) -0.0014(15) 0.0013(19) -0.0007(18) O2 0.0507(16) 0.0124(11) 0.0288(15) -0.0049(11) -0.0053(13) 0.0005(12) N2 0.054(2) 0.0140(13) 0.0162(15) 0.0000(12) -0.0050(14) 0.0006(14) C2 0.046(2) 0.029(2) 0.024(2) 0.0010(16) 0.0022(17) 0.0012(18) C3 0.057(2) 0.0230(17) 0.0149(19) 0.0006(15) -0.0026(17) 0.0033(18) C4 0.055(2) 0.0139(16) 0.027(2) -0.0016(15) 0.0006(19) 0.0053(17) C5 0.054(2) 0.0179(16) 0.0174(18) 0.0000(14) 0.0004(18) 0.0006(17) C6 0.051(2) 0.0151(16) 0.034(2) -0.0028(15) -0.0121(19) -0.0008(17) C7 0.057(2) 0.0189(17) 0.018(2) 0.0010(15) 0.0056(18) 0.0020(18) C8 0.070(3) 0.0164(17) 0.026(2) 0.0019(16) 0.009(2) -0.0060(19) O10 0.076(2) 0.0239(14) 0.0249(15) 0.0021(12) 0.0036(15) -0.0063(15) C21 0.056(3) 0.030(2) 0.024(2) -0.0031(17) 0.0024(19) -0.013(2) C22 0.077(3) 0.0187(18) 0.039(3) -0.0021(18) 0.012(3) 0.000(2) C23 0.095(4) 0.057(3) 0.038(3) -0.007(2) -0.010(3) -0.031(3) O30 0.069(2) 0.0330(15) 0.0174(14) 0.0018(12) 0.0066(14) 0.0109(15) C41 0.052(3) 0.027(2) 0.062(3) -0.006(2) -0.007(2) 0.0041(19) O50 0.077(2) 0.0283(14) 0.0286(16) -0.0132(12) -0.0159(15) 0.0055(15) C61 0.060(3) 0.035(2) 0.034(2) -0.004(2) -0.016(2) 0.004(2) C62 0.060(3) 0.041(2) 0.054(3) -0.005(2) -0.002(3) 0.004(2) C63 0.057(3) 0.044(3) 0.046(3) 0.003(2) -0.009(2) -0.005(2) O70 0.091(2) 0.0294(14) 0.0192(16) 0.0027(13) 0.0056(16) -0.0053(16) C81 0.072(4) 0.041(3) 0.057(3) -0.008(2) 0.016(3) -0.021(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C3 1.347(5) . ? N1 C2 1.471(6) . ? N1 H1N 0.88 . ? O1 C1 1.351(6) . ? O1 C8 1.468(5) 4_556 ? C1 O10 1.198(5) . ? C1 C2 1.543(6) . ? O2 C5 1.333(5) . ? O2 C4 1.455(4) . ? N2 C7 1.329(5) . ? N2 C6 1.459(5) . ? N2 H2N 0.88 . ? C2 C21 1.532(6) . ? C2 H2 1 . ? C3 O30 1.219(5) . ? C3 C4 1.529(6) . ? C4 C41 1.520(7) . ? C4 H4 1 . ? C5 O50 1.209(5) . ? C5 C6 1.523(5) . ? C6 C61 1.597(7) . ? C6 H6 1 . ? C7 O70 1.229(5) . ? C7 C8 1.527(6) . ? C8 O1 1.468(5) 4_556 ? C8 C81 1.504(7) . ? C8 H8 1 . ? C21 C23 1.510(7) . ? C21 C22 1.542(7) . ? C21 H21 1 . ? C22 H22A 0.98 . ? C22 H22B 0.98 . ? C22 H22C 0.98 . ? C23 H23A 0.98 . ? C23 H23B 0.98 . ? C23 H23C 0.98 . ? C41 H41A 0.98 . ? C41 H41B 0.98 . ? C41 H41C 0.98 . ? C61 C63 1.524(6) . ? C61 C62 1.536(6) . ? C61 H61 1 . ? C62 H62A 0.98 . ? C62 H62B 0.98 . ? C62 H62C 0.98 . ? C63 H63A 0.98 . ? C63 H63B 0.98 . ? C63 H63C 0.98 . ? C81 H81A 0.98 . ? C81 H81B 0.98 . ? C81 H81C 0.98 . ? 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_3 _geom_angle_publ_flag C3 N1 C2 118.0(4) . . ? C3 N1 H1N 121 . . ? C2 N1 H1N 121 . . ? C1 O1 C8 116.4(3) . 4_556 ? O10 C1 O1 123.4(4) . . ? O10 C1 C2 120.8(4) . . ? O1 C1 C2 115.7(4) . . ? C5 O2 C4 114.5(3) . . ? C7 N2 C6 122.7(4) . . ? C7 N2 H2N 118.7 . . ? C6 N2 H2N 118.7 . . ? N1 C2 C21 111.4(4) . . ? N1 C2 C1 112.2(4) . . ? C21 C2 C1 109.2(3) . . ? N1 C2 H2 108 . . ? C21 C2 H2 108 . . ? C1 C2 H2 108 . . ? O30 C3 N1 122.3(4) . . ? O30 C3 C4 121.4(4) . . ? N1 C3 C4 116.3(4) . . ? O2 C4 C41 106.5(3) . . ? O2 C4 C3 107.1(3) . . ? C41 C4 C3 110.5(4) . . ? O2 C4 H4 110.9 . . ? C41 C4 H4 110.9 . . ? C3 C4 H4 110.9 . . ? O50 C5 O2 123.2(4) . . ? O50 C5 C6 123.2(4) . . ? O2 C5 C6 113.5(3) . . ? N2 C6 C5 112.4(3) . . ? N2 C6 C61 107.5(3) . . ? C5 C6 C61 109.7(3) . . ? N2 C6 H6 109.1 . . ? C5 C6 H6 109.1 . . ? C61 C6 H6 109.1 . . ? O70 C7 N2 124.3(4) . . ? O70 C7 C8 119.3(4) . . ? N2 C7 C8 116.3(4) . . ? O1 C8 C81 106.7(4) 4_556 . ? O1 C8 C7 112.2(3) 4_556 . ? C81 C8 C7 111.0(4) . . ? O1 C8 H8 108.9 4_556 . ? C81 C8 H8 108.9 . . ? C7 C8 H8 108.9 . . ? C23 C21 C2 113.6(4) . . ? C23 C21 C22 109.8(4) . . ? C2 C21 C22 111.7(4) . . ? C23 C21 H21 107.1 . . ? C2 C21 H21 107.1 . . ? C22 C21 H21 107.1 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C4 C41 H41A 109.5 . . ? C4 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C4 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C63 C61 C62 112.5(4) . . ? C63 C61 C6 112.5(4) . . ? C62 C61 C6 107.8(4) . . ? C63 C61 H61 108 . . ? C62 C61 H61 108 . . ? C6 C61 H61 108 . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C8 C81 H81A 109.5 . . ? C8 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C8 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? 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 C8 O1 C1 O10 3.0(5) 4_556 . . . ? C8 O1 C1 C2 -174.8(3) 4_556 . . . ? C3 N1 C2 C21 -173.7(4) . . . . ? C3 N1 C2 C1 63.5(5) . . . . ? O10 C1 C2 N1 -167.0(4) . . . . ? O1 C1 C2 N1 10.8(5) . . . . ? O10 C1 C2 C21 69.0(5) . . . . ? O1 C1 C2 C21 -113.1(4) . . . . ? C2 N1 C3 O30 0.3(6) . . . . ? C2 N1 C3 C4 -177.4(4) . . . . ? C5 O2 C4 C41 -173.6(4) . . . . ? C5 O2 C4 C3 68.2(4) . . . . ? O30 C3 C4 O2 29.2(5) . . . . ? N1 C3 C4 O2 -153.0(3) . . . . ? O30 C3 C4 C41 -86.4(5) . . . . ? N1 C3 C4 C41 91.4(5) . . . . ? C4 O2 C5 O50 11.0(6) . . . . ? C4 O2 C5 C6 -166.6(3) . . . . ? C7 N2 C6 C5 -102.9(4) . . . . ? C7 N2 C6 C61 136.2(4) . . . . ? O50 C5 C6 N2 157.9(4) . . . . ? O2 C5 C6 N2 -24.5(5) . . . . ? O50 C5 C6 C61 -82.6(5) . . . . ? O2 C5 C6 C61 95.0(4) . . . . ? C6 N2 C7 O70 4.5(7) . . . . ? C6 N2 C7 C8 -178.9(4) . . . . ? O70 C7 C8 O1 -160.4(4) . . . 4_556 ? N2 C7 C8 O1 22.9(5) . . . 4_556 ? O70 C7 C8 C81 80.3(5) . . . . ? N2 C7 C8 C81 -96.4(5) . . . . ? N1 C2 C21 C23 70.1(5) . . . . ? C1 C2 C21 C23 -165.5(4) . . . . ? N1 C2 C21 C22 -54.8(5) . . . . ? C1 C2 C21 C22 69.6(5) . . . . ? N2 C6 C61 C63 169.9(3) . . . . ? C5 C6 C61 C63 47.4(5) . . . . ? N2 C6 C61 C62 -65.5(4) . . . . ? C5 C6 C61 C62 171.9(4) . . . . ? 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 N1 H1N O70 0.88 2.04 2.845(5) 151.9 7_656 N2 H2N O30 0.88 2.04 2.853(4) 153.5 4_556 #END OF CIF