#\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2013-08-28 at 19:41:06 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.4 # Request file : c:\wingx\files\archive.reqdat # CIF files read : kristall2 kristall2_od #------------------ SECTION 1. GLOBAL INFORMATION ---------------------------# data_global #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2013-08-28 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_contact_author 'V. Kahlenberg' _audit_contact_author_address ; Institut f\"ur Mineralogie und Petrographie Leopold-Franzens-Universit\"at Innsbruck Innrain 52 A-6020 Innsbruck Austria ; _audit_contact_author_email Volker.Kahlenberg@uibk.ac.at _audit_contact_author_phone '+43 512 507 5503' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_update_record ? #------------------ AUTHOR DETAILS -------------------------------------------# # Name and address of author for correspondence _publ_contact_author_name 'Kahlenberg, V.' _publ_contact_author_address ; Institut f\"ur Mineralogie und Petrographie Leopold-Franzens-Universit\"at Innsbruck Innrain 52 A-6020 Innsbruck Austria ; _publ_contact_author_email Volker.Kahlenberg@uibk.ac.at _publ_audit_contact_author_phone '+43 512 507 5503' # Insert blank lines between references #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_KHSi2O5_I_TT _audit_creation_date 2013-08-28T19:41:06-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FI #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_sum 'H K O5 Si2' _chemical_formula_moiety 'H O5 Si2, K' _chemical_formula_weight 176.29 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 14.5335(12) _cell_length_b 8.2976(4) _cell_length_c 9.6659(8) _cell_angle_alpha 90 _cell_angle_beta 122.709(11) _cell_angle_gamma 90 _cell_volume 980.80(12) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2021 _cell_measurement_theta_min 2.9607 _cell_measurement_theta_max 28.6184 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description 'lath shaped fragment' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 2.388 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 704 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.495 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.80636 _exptl_absorpt_correction_T_max 1 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_detector_area_resol_mean 10.3575 _diffrn_orient_matrix_ub_11 -0.0143725 _diffrn_orient_matrix_ub_12 0.0435527 _diffrn_orient_matrix_ub_13 -0.0720582 _diffrn_orient_matrix_ub_21 -0.0122571 _diffrn_orient_matrix_ub_22 0.0685136 _diffrn_orient_matrix_ub_23 0.0311903 _diffrn_orient_matrix_ub_31 0.0548598 _diffrn_orient_matrix_ub_32 0.0267155 _diffrn_orient_matrix_ub_33 0.0379228 _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0238 _diffrn_reflns_av_unetI/netI 0.0233 _diffrn_reflns_number 2951 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.97 _diffrn_reflns_theta_max 25.34 _diffrn_reflns_theta_full 25.34 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _reflns_number_total 960 _reflns_number_gt 897 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_structure_solution 'SIR2002 (Burla et al., 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; 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 'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+2.1951P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_number_reflns 960 _refine_ls_number_parameters 84 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0238 _refine_ls_R_factor_gt 0.0217 _refine_ls_wR_factor_ref 0.0616 _refine_ls_wR_factor_gt 0.0605 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.359 _refine_diff_density_min -0.478 _refine_diff_density_rms 0.076 #----------------------------------------------------------------------------# # 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 H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 '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 K1 K 0 0 0 0.0133(2) Uani 1 4 d S . . K2 K 0.5 0.5 0.5 0.0144(2) Uani 1 4 d S . . K3 K 0.17708(5) 0.5 0.01753(8) 0.01328(18) Uani 1 2 d S . . Si1 Si 0.30344(4) 0.18574(6) 0.32604(7) 0.00554(16) Uani 1 1 d . . . Si2 Si 0.09242(4) 0.31185(7) 0.29248(7) 0.00623(17) Uani 1 1 d . . . O1 O 0.33800(11) 0.30367(17) 0.23328(18) 0.0098(3) Uani 1 1 d . . . O2 O -0.02875(11) 0.25628(19) 0.16199(17) 0.0109(3) Uani 1 1 d D . . H2 H -0.0836(15) 0.237(3) 0.194(3) 0.013 Uiso 1 1 d D . . O3 O 0.17523(11) 0.20866(18) 0.26267(17) 0.0102(3) Uani 1 1 d . . . O4 O 0.37763(12) 0.2208(2) 0.52220(17) 0.0126(3) Uani 1 1 d . . . O5 O 0.11481(18) 0.5 0.2736(3) 0.0160(5) Uani 1 2 d S . . O6 O 0.31865(17) 0 0.2897(3) 0.0100(4) Uani 1 2 d S . . 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 K1 0.0187(5) 0.0100(5) 0.0109(4) 0 0.0078(4) 0 K2 0.0124(5) 0.0095(5) 0.0162(5) 0 0.0044(4) 0 K3 0.0121(3) 0.0115(4) 0.0109(3) 0 0.0028(3) 0 Si1 0.0056(3) 0.0055(3) 0.0058(3) 0.0000(2) 0.0033(2) 0.0006(2) Si2 0.0060(3) 0.0064(3) 0.0062(3) -0.0004(2) 0.0032(2) 0.0004(2) O1 0.0119(7) 0.0083(8) 0.0125(7) 0.0035(6) 0.0088(6) 0.0024(6) O2 0.0060(7) 0.0193(9) 0.0083(7) -0.0020(6) 0.0046(6) -0.0010(6) O3 0.0075(7) 0.0124(8) 0.0114(7) -0.0029(6) 0.0055(6) 0.0005(6) O4 0.0113(7) 0.0189(8) 0.0065(7) -0.0010(6) 0.0042(6) -0.0015(6) O5 0.0213(12) 0.0081(11) 0.0240(12) 0 0.0159(10) 0 O6 0.0128(10) 0.0059(11) 0.0160(11) 0 0.0109(9) 0 #----------------------------------------------------------------------------# # 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 K1 O2 2.8027(15) 5 ? K1 O2 2.8027(15) . ? K1 O2 2.8027(15) 6 ? K1 O2 2.8027(15) 2 ? K1 O3 2.9902(15) 5 ? K1 O3 2.9902(15) . ? K1 O3 2.9902(15) 2 ? K1 O3 2.9902(15) 6 ? K2 O1 2.8781(15) . ? K2 O1 2.8781(15) 5_666 ? K2 O1 2.8781(15) 6_565 ? K2 O1 2.8781(15) 2_656 ? K2 O4 2.9980(16) 5_666 ? K2 O4 2.9980(16) . ? K2 O4 2.9980(16) 6_565 ? K2 O4 2.9980(16) 2_656 ? K3 O1 2.6836(15) 6_565 ? K3 O1 2.6836(15) . ? K3 O2 2.7758(16) 2 ? K3 O2 2.7758(16) 5_565 ? K3 O6 3.004(2) 7 ? K3 O5 3.061(2) . ? K3 O3 3.3953(16) 6_565 ? K3 O3 3.3953(16) . ? K3 O1 3.4205(15) 7 ? K3 O1 3.4205(15) 4 ? Si1 O1 1.5812(15) . ? Si1 O6 1.6221(8) . ? Si1 O4 1.6226(15) . ? Si1 O3 1.6279(14) . ? Si2 O2 1.5824(15) . ? Si2 O4 1.6214(15) 7_556 ? Si2 O3 1.6246(15) . ? Si2 O5 1.6249(8) . ? O1 K3 3.4205(15) 7 ? O2 K3 2.7758(16) 5_565 ? O2 H2 0.907(10) . ? O4 Si2 1.6214(15) 7_556 ? O5 Si2 1.6249(8) 6_565 ? O6 Si1 1.6221(8) 6 ? O6 K3 3.004(2) 7 ? 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 O2 K1 O2 180.00(7) 5 . ? O2 K1 O2 81.29(6) 5 6 ? O2 K1 O2 98.71(6) . 6 ? O2 K1 O2 98.71(6) 5 2 ? O2 K1 O2 81.29(6) . 2 ? O2 K1 O2 180.00(7) 6 2 ? O2 K1 O3 53.27(4) 5 5 ? O2 K1 O3 126.73(4) . 5 ? O2 K1 O3 73.70(4) 6 5 ? O2 K1 O3 106.30(4) 2 5 ? O2 K1 O3 126.73(4) 5 . ? O2 K1 O3 53.27(4) . . ? O2 K1 O3 106.30(4) 6 . ? O2 K1 O3 73.70(4) 2 . ? O3 K1 O3 180.00(7) 5 . ? O2 K1 O3 106.30(4) 5 2 ? O2 K1 O3 73.70(4) . 2 ? O2 K1 O3 126.73(4) 6 2 ? O2 K1 O3 53.27(4) 2 2 ? O3 K1 O3 70.76(6) 5 2 ? O3 K1 O3 109.24(6) . 2 ? O2 K1 O3 73.70(4) 5 6 ? O2 K1 O3 106.30(4) . 6 ? O2 K1 O3 53.27(4) 6 6 ? O2 K1 O3 126.73(4) 2 6 ? O3 K1 O3 109.24(6) 5 6 ? O3 K1 O3 70.76(6) . 6 ? O3 K1 O3 180.00(5) 2 6 ? O2 K1 Si2 25.96(3) 5 5 ? O2 K1 Si2 154.04(3) . 5 ? O2 K1 Si2 77.50(3) 6 5 ? O2 K1 Si2 102.50(3) 2 5 ? O3 K1 Si2 27.39(3) 5 5 ? O3 K1 Si2 152.61(3) . 5 ? O3 K1 Si2 87.90(3) 2 5 ? O3 K1 Si2 92.10(3) 6 5 ? O2 K1 Si2 154.04(3) 5 . ? O2 K1 Si2 25.96(3) . . ? O2 K1 Si2 102.50(3) 6 . ? O2 K1 Si2 77.50(3) 2 . ? O3 K1 Si2 152.61(3) 5 . ? O3 K1 Si2 27.39(3) . . ? O3 K1 Si2 92.10(3) 2 . ? O3 K1 Si2 87.90(3) 6 . ? O2 K1 Si2 77.50(3) 5 6 ? O2 K1 Si2 102.50(3) . 6 ? O2 K1 Si2 25.96(3) 6 6 ? O2 K1 Si2 154.04(3) 2 6 ? O3 K1 Si2 92.10(3) 5 6 ? O3 K1 Si2 87.90(3) . 6 ? O3 K1 Si2 152.61(3) 2 6 ? O3 K1 Si2 27.39(3) 6 6 ? O2 K1 Si2 102.50(3) 5 2 ? O2 K1 Si2 77.50(3) . 2 ? O2 K1 Si2 154.04(3) 6 2 ? O2 K1 Si2 25.96(3) 2 2 ? O3 K1 Si2 87.90(3) 5 2 ? O3 K1 Si2 92.10(3) . 2 ? O3 K1 Si2 27.39(3) 2 2 ? O3 K1 Si2 152.61(3) 6 2 ? O1 K2 O1 180 . 5_666 ? O1 K2 O1 68.95(6) . 6_565 ? O1 K2 O1 111.05(6) 5_666 6_565 ? O1 K2 O1 111.05(6) . 2_656 ? O1 K2 O1 68.95(6) 5_666 2_656 ? O1 K2 O1 180 6_565 2_656 ? O1 K2 O4 127.09(4) . 5_666 ? O1 K2 O4 52.91(4) 5_666 5_666 ? O1 K2 O4 74.23(4) 6_565 5_666 ? O1 K2 O4 105.77(4) 2_656 5_666 ? O1 K2 O4 52.91(4) . . ? O1 K2 O4 127.09(4) 5_666 . ? O1 K2 O4 105.77(4) 6_565 . ? O1 K2 O4 74.23(4) 2_656 . ? O4 K2 O4 180 5_666 . ? O1 K2 O4 105.77(4) . 6_565 ? O1 K2 O4 74.23(4) 5_666 6_565 ? O1 K2 O4 52.91(4) 6_565 6_565 ? O1 K2 O4 127.09(4) 2_656 6_565 ? O4 K2 O4 78.81(6) 5_666 6_565 ? O4 K2 O4 101.19(6) . 6_565 ? O1 K2 O4 74.23(4) . 2_656 ? O1 K2 O4 105.77(4) 5_666 2_656 ? O1 K2 O4 127.09(4) 6_565 2_656 ? O1 K2 O4 52.91(4) 2_656 2_656 ? O4 K2 O4 101.19(6) 5_666 2_656 ? O4 K2 O4 78.81(6) . 2_656 ? O4 K2 O4 180 6_565 2_656 ? O1 K3 O1 74.75(6) 6_565 . ? O1 K3 O2 169.85(5) 6_565 2 ? O1 K3 O2 95.73(4) . 2 ? O1 K3 O2 95.73(4) 6_565 5_565 ? O1 K3 O2 169.85(5) . 5_565 ? O2 K3 O2 93.53(6) 2 5_565 ? O1 K3 O6 107.06(5) 6_565 7 ? O1 K3 O6 107.06(5) . 7 ? O2 K3 O6 78.81(4) 2 7 ? O2 K3 O6 78.81(4) 5_565 7 ? O1 K3 O5 83.45(5) 6_565 . ? O1 K3 O5 83.45(5) . . ? O2 K3 O5 92.09(4) 2 . ? O2 K3 O5 92.09(4) 5_565 . ? O6 K3 O5 166.59(6) 7 . ? O1 K3 O3 50.04(4) 6_565 6_565 ? O1 K3 O3 102.83(4) . 6_565 ? O2 K3 O3 131.19(4) 2 6_565 ? O2 K3 O3 67.74(4) 5_565 6_565 ? O6 K3 O3 134.60(3) 7 6_565 ? O5 K3 O3 47.02(3) . 6_565 ? O1 K3 O3 102.83(4) 6_565 . ? O1 K3 O3 50.04(4) . . ? O2 K3 O3 67.74(4) 2 . ? O2 K3 O3 131.19(4) 5_565 . ? O6 K3 O3 134.60(3) 7 . ? O5 K3 O3 47.02(3) . . ? O3 K3 O3 90.79(5) 6_565 . ? O1 K3 O1 133.88(3) 6_565 7 ? O1 K3 O1 78.39(4) . 7 ? O2 K3 O1 44.73(4) 2 7 ? O2 K3 O1 111.28(4) 5_565 7 ? O6 K3 O1 47.69(3) 7 7 ? O5 K3 O1 129.76(3) . 7 ? O3 K3 O1 175.92(4) 6_565 7 ? O3 K3 O1 87.05(3) . 7 ? O1 K3 O1 78.39(4) 6_565 4 ? O1 K3 O1 133.88(3) . 4 ? O2 K3 O1 111.28(4) 2 4 ? O2 K3 O1 44.73(4) 5_565 4 ? O6 K3 O1 47.69(3) 7 4 ? O5 K3 O1 129.76(3) . 4 ? O3 K3 O1 87.05(3) 6_565 4 ? O3 K3 O1 175.92(4) . 4 ? O1 K3 O1 94.89(5) 7 4 ? O1 Si1 O6 110.06(9) . . ? O1 Si1 O4 109.72(8) . . ? O6 Si1 O4 109.94(10) . . ? O1 Si1 O3 111.35(8) . . ? O6 Si1 O3 106.96(9) . . ? O4 Si1 O3 108.75(8) . . ? O2 Si2 O4 110.53(8) . 7_556 ? O2 Si2 O3 108.48(8) . . ? O4 Si2 O3 108.99(8) 7_556 . ? O2 Si2 O5 113.24(10) . . ? O4 Si2 O5 109.51(10) 7_556 . ? O3 Si2 O5 105.91(10) . . ? Si1 O1 K3 113.94(7) . . ? Si1 O1 K2 101.49(7) . . ? K3 O1 K2 107.46(5) . . ? Si1 O1 K3 91.59(6) . 7 ? K3 O1 K3 101.61(4) . 7 ? K2 O1 K3 139.46(5) . 7 ? Si2 O2 K3 116.09(8) . 5_565 ? Si2 O2 K1 103.22(7) . . ? K3 O2 K1 120.23(5) 5_565 . ? Si2 O2 H2 121.7(16) . . ? K3 O2 H2 80.4(16) 5_565 . ? K1 O2 H2 115.4(17) . . ? Si2 O3 Si1 143.31(10) . . ? Si2 O3 K1 94.77(6) . . ? Si1 O3 K1 121.90(7) . . ? Si2 O3 K3 91.98(6) . . ? Si1 O3 K3 84.64(6) . . ? K1 O3 K3 98.28(4) . . ? Si2 O4 Si1 150.83(11) 7_556 . ? Si2 O4 K2 113.12(7) 7_556 . ? Si1 O4 K2 95.75(7) . . ? Si2 O5 Si2 147.79(15) . 6_565 ? Si2 O5 K3 104.79(8) . . ? Si2 O5 K3 104.79(8) 6_565 . ? Si1 O6 Si1 143.66(14) . 6 ? Si1 O6 K3 106.98(7) . 7 ? Si1 O6 K3 106.98(7) 6 7 ? 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 O2 H2 O1 1.010(10) 1.422(10) 2.430(2) 175(2) 8_455 # END of CIF