H:
K:
L:
Thickness of HKL planes:
0 Å
10 Å
CIF file
# CIF-file generated for Sucrose #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Apr 26 22:59:50 2005' _audit_creation_method 'PLATON <TABLE ACC> option' _audit_update_record ; ? ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; Prof. Dr. A.L. Spek ; _publ_contact_author_address # Address of author for correspondence ; Bijvoet Center for Biomolecular Research Department of Crystal and Structural Chemistry Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands ; _publ_contact_author_email 'a.l.spek@chem.uu.nl' _publ_contact_author_fax '+31 30 2533940' _publ_contact_author_phone '+31 30 2532538' _publ_requested_journal 'Acta Crystallographica C' # Publication choise FI, CI or EI for Inorganic # FM, CM or EM for Metal-organic # FO, CO or EO for Organic _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission ? Please consider this CIF submission for publication as a Regular Structural Paper in Acta Crystallographica C. ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address '?' # author name ; ? # author related footnote ; ; ? # Address of this author ; 'Spek, Anthony L.' ; ? # author related footnote ; ; Bijvoet Center for Biomolecular Research Department of Crystal and Structural Chemistry Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; # Insert blank lines between references _publ_section_references ; Allen, F.H. (2002). Acta Cryst. B58, 380-388. Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C. Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R. (1999) J. Appl. Cryst. 32, 115-119. Beurskens, P.T., Beurskens, G., de Gelder, R., Garc\'ia-Granda, S., Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF99 Program System, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst. A40, C-410. Boeyens, J.C.A. (1978). J.Cryst.Mol.Struct. 8, 317-320. Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358. Duisenberg, A.J.M. (1992). J. Appl. Cryst. 25, 92-96. Duisenberg, A.J.M., Kroon-Batenburg, L.M.J. & Schreurs, A.M.M. (2003). J. Appl. Cryst. 36, 220-229. Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft, The Netherlands. Flack, H.D. (1983). Acta Cryst. A39, 876-881. Hooft, R.W.W. (1998). Collect Software, Nonius B.V., Delft, The Netherlands. LePage, Y. (1987). J. Appl. Cryst. 20, 264-269. Mackay, A.L. (1984). Acta Cryst. A40, 165-166. Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19, 1014-1018. North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968). Acta Cryst. A24, 351-359. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C.W. Carter & R.M. Sweet, pp. 307-326. London: Academic Press. Sheldrick, G.M. SHELXL93. Program for crystal structure refinement. University of G"ottingen, Germany, 1993. Sheldrick, G.M. SHELXL97. Program for crystal structure refinement. University of G"ottingen, Germany, 1997. Sheldrick, G.M. SHELXS86. Program for Crystal Structure solution. University of G"ottingen, Germany, 1986. Sheldrick, G.M. SHELXS97. Program for Crystal Structure solution. University of G"ottingen, Germany, 1997. Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201. Spek, A.L. (1987). Acta Cryst. C43, 1233-1235. Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66. Spek, A.L. (1997). HELENA, Program for Datareduction, Utrecht University, The Netherlands. Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. Wilson, A.J.C. (1992) Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_acknowledgements ; This work was supported in part (ALS) by the Council for the Chemical Sciences of the Netherlands Organization for Scientific Research (CW-NWO). ; _publ_section_figure_captions ; View of the title compound with the atom numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 50% probability level. ; #=============================================================================== data_sucrose #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H22 O11' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C12 H22 O11' _chemical_formula_iupac ? _chemical_formula_weight 342.30 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 10.8633(5) _cell_length_b 8.7050(4) _cell_length_c 7.7585(4) _cell_angle_alpha 90 _cell_angle_beta 102.945(6) _cell_angle_gamma 90 _cell_volume 715.04(6) _cell_formula_units_Z 2 _cell_measurement_temperature 0 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; Least Squares Treatment of 25 SET4 setting angles. ; _exptl_crystal_description ' ?' _exptl_crystal_colour ' ?' _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.590 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 364 _exptl_absorpt_coefficient_mu 1.241 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type ' ?' # Example: '(North, Phillips & Mathews, 1968)' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature ? _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_probe 'x-ray' _diffrn_radiation_type 'CuK\a' _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total ? # number of observed reflections (> n sig(I)) _reflns_number_gt ? _reflns_threshold_expression ? _computing_data_collection 'Locally modified CAD4 Software (Enraf-Nonius, 1989)' _computing_cell_refinement 'SET4 (de Boer & Duisenberg, 1984)' _computing_data_reduction 'HELENA (Spek, 1997)' _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ? _refine_ls_structure_factor_coef ? _refine_ls_matrix_type ? _refine_ls_weighting_scheme ' ?' _refine_ls_weighting_details ? _atom_sites_solution_primary ' ?' _atom_sites_solution_secondary ' ?' _atom_sites_solution_hydrogens ' ?' # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment ' ?' _refine_ls_extinction_method ' ?' _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack ? # Permitted for _chemical_absolute_configuration: # Absolute configuration details # rm = Det. by chiral ref. mol. with known abs.conf # ad = Det. by anomalous dispersion # rmad = Det. by 'rm' and 'ad' # syn = Det. with reference to synthesis # unk = Unknown/Arbitrary _chemical_absolute_configuration ? _refine_ls_number_reflns ? _refine_ls_number_parameters ? _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_wR_factor_gt ? _refine_ls_goodness_of_fit_ref ? _refine_ls_restrained_S_all ? _refine_ls_shift/su_max ? _refine_ls_shift/su_mean ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_diff_density_rms ? #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags O1 O Uani -0.17143(9) -0.15370(15) 0.60835(13) 1.000 0.0155(2) . . O2 O Uani -0.22954(12) -0.06450(19) 0.25234(16) 1.000 0.0248(3) . . O3 O Uani -0.30801(13) 0.24770(19) 0.2972(2) 1.000 0.0335(4) . . O4 O Uani -0.34880(18) 0.3141(2) 0.6437(2) 1.000 0.0397(5) . . O5 O Uani -0.37719(10) -0.10122(16) 0.63136(15) 1.000 0.0190(3) . . O6 O Uani -0.58144(13) 0.0453(2) 0.7138(2) 1.000 0.0310(4) . . O11 O Uani -0.03017(12) -0.2645(2) 0.37881(16) 1.000 0.0261(3) . . O21 O Uani -0.21205(10) -0.40555(16) 0.68428(13) 1.000 0.0190(3) . . O31 O Uani 0.07367(11) -0.18224(17) 0.79548(16) 1.000 0.0223(3) . . O41 O Uani 0.02123(12) -0.40266(19) 1.08904(14) 1.000 0.0260(3) . . O61 O Uani -0.32644(13) -0.2620(2) 0.95965(17) 1.000 0.0299(4) . . C1 C Uani -0.29961(8) -0.14208 0.51513(12) 1.000 0.0156(2) . . C2 C Uani -0.31253(9) -0.02526(15) 0.36400(12) 1.000 0.0185(2) . . C3 C Uani -0.28545(9) 0.13673(15) 0.43553(13) 1.000 0.0206(2) . . C4 C Uani -0.37404(10) 0.17095(15) 0.55802(14) 1.000 0.0218(2) . . C5 C Uani -0.35925(9) 0.05107(16) 0.70471(13) 1.000 0.0198(2) . . C6 C Uani -0.45754(11) 0.07083(17) 0.81545(14) 1.000 0.0268(3) . . C11 C Uani -0.10301(10) -0.36890(15) 0.45620(12) 1.000 0.0207(2) . . C21 C Uani -0.12446(8) -0.30738(14) 0.63105(10) 1.000 0.0144(2) . . C31 C Uani -0.00718(8) -0.30925(15) 0.78515(11) 1.000 0.0159(2) . . C41 C Uani -0.06478(9) -0.33347(15) 0.94524(11) 1.000 0.0172(2) . . C51 C Uani -0.17635(9) -0.43867(15) 0.87136(12) 1.000 0.0182(2) . . C61 C Uani -0.28927(10) -0.41806(17) 0.95332(14) 1.000 0.0261(3) . . H1 H Uani -0.3347(2) -0.2549(3) 0.4612(3) 1.000 0.0290(5) . . H2 H Uani -0.4116(2) -0.0307(3) 0.2883(3) 1.000 0.0350(6) . . H3 H Uani -0.1871(2) 0.1448(3) 0.5103(3) 1.000 0.0372(7) . . H4 H Uani -0.4717(2) 0.1681(3) 0.4782(3) 1.000 0.0377(7) . . H5 H Uani -0.2638(2) 0.0613(3) 0.7907(3) 1.000 0.0382(6) . . H6 H Uani -0.4531(3) 0.1873(4) 0.8656(4) 1.000 0.0538(10) . . H11 H Uani -0.0520(3) -0.4776(3) 0.4784(4) 1.000 0.0444(8) . . H12 H Uani -0.1947(2) -0.3909(4) 0.3670(3) 1.000 0.0410(7) . . H23 H Uani -0.2719(3) -0.1277(4) 0.1534(3) 1.000 0.0416(7) . . H31 H Uani 0.0495(2) -0.4116(3) 0.7710(3) 1.000 0.0304(6) . . H33 H Uani -0.2318(3) 0.2660(4) 0.2575(4) 1.000 0.0485(9) . . H41 H Uani -0.0984(2) -0.2228(3) 0.9845(3) 1.000 0.0317(6) . . H43 H Uani -0.3407(6) 0.3913(4) 0.5675(6) 1.000 0.088(2) . . H51 H Uani -0.1465(3) -0.5599(3) 0.8868(3) 1.000 0.0352(6) . . H61 H Uani -0.4372(3) -0.0074(5) 0.9281(4) 1.000 0.0551(10) . . H62 H Uani -0.2651(3) -0.4601(4) 1.0887(4) 1.000 0.0496(9) . . H63 H Uani -0.6015(3) -0.0617(4) 0.7134(5) 1.000 0.0506(9) . . H101 H Uani -0.0845(3) -0.1753(3) 0.3458(3) 1.000 0.0407(7) . . H301 H Uani 0.0310(2) -0.0911(3) 0.8239(3) 1.000 0.0370(7) . . H401 H Uani 0.0167(3) -0.3462(3) 1.1961(3) 1.000 0.0382(7) . . H601 H Uani -0.3477(3) -0.2220(4) 0.8397(3) 1.000 0.0450(8) . . H611 H Uani -0.3672(3) -0.4881(4) 0.8805(5) 1.000 0.0548(10) . . 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 O1 0.0155(4) 0.0131(4) 0.0177(4) -0.0006(3) 0.0035(3) 0.0002(3) O2 0.0277(6) 0.0288(6) 0.0194(5) 0.0013(4) 0.0084(4) 0.0031(5) O3 0.0328(7) 0.0252(6) 0.0478(8) 0.0172(6) 0.0206(6) 0.0099(5) O4 0.0592(10) 0.0184(6) 0.0472(8) -0.0090(6) 0.0241(8) -0.0071(6) O5 0.0179(5) 0.0170(5) 0.0242(5) 0.0006(4) 0.0091(4) 0.0000(4) O6 0.0218(5) 0.0337(7) 0.0413(7) 0.0063(6) 0.0154(5) 0.0055(5) O11 0.0286(5) 0.0330(6) 0.0200(5) 0.0008(4) 0.0127(4) 0.0035(5) O21 0.0227(5) 0.0181(5) 0.0156(4) 0.0005(3) 0.0032(3) -0.0058(4) O31 0.0191(5) 0.0231(5) 0.0248(5) -0.0021(4) 0.0051(4) -0.0051(4) O41 0.0285(6) 0.0321(6) 0.0157(4) 0.0020(4) 0.0016(4) 0.0066(5) O61 0.0314(6) 0.0357(7) 0.0247(6) -0.0012(5) 0.0105(4) 0.0058(6) C1 0.0156(3) 0.0144(3) 0.0169(3) -0.0001(3) 0.0038(3) -0.0003(3) C2 0.0173(3) 0.0191(4) 0.0186(4) 0.0021(3) 0.0030(3) 0.0020(3) C3 0.0182(4) 0.0168(4) 0.0280(4) 0.0024(3) 0.0080(3) 0.0008(3) C4 0.0227(4) 0.0155(4) 0.0291(4) -0.0002(4) 0.0099(4) 0.0010(3) C5 0.0178(4) 0.0202(4) 0.0219(4) -0.0021(3) 0.0054(3) 0.0010(3) C6 0.0298(5) 0.0288(5) 0.0249(4) 0.0000(4) 0.0125(4) 0.0062(4) C11 0.0263(5) 0.0215(4) 0.0150(3) -0.0035(3) 0.0062(3) 0.0033(4) C21 0.0174(3) 0.0139(3) 0.0123(3) -0.0011(3) 0.0041(2) 0.0002(3) C31 0.0164(3) 0.0165(3) 0.0151(3) -0.0006(3) 0.0043(3) 0.0015(3) C41 0.0201(3) 0.0182(4) 0.0134(3) 0.0000(3) 0.0043(3) 0.0018(3) C51 0.0223(4) 0.0169(4) 0.0164(3) 0.0020(3) 0.0062(3) -0.0013(3) C61 0.0274(5) 0.0305(5) 0.0236(4) 0.0016(4) 0.0123(4) -0.0038(4) H1 0.0289(9) 0.0234(8) 0.0335(10) -0.0053(7) 0.0045(7) -0.0035(7) H2 0.0250(9) 0.0432(12) 0.0325(10) 0.0028(9) -0.0026(8) 0.0009(9) H3 0.0234(9) 0.0364(12) 0.0507(13) -0.0015(10) 0.0059(9) -0.0028(8) H4 0.0285(10) 0.0429(13) 0.0424(11) 0.0051(10) 0.0093(8) 0.0085(9) H5 0.0279(9) 0.0436(13) 0.0390(11) -0.0050(10) -0.0011(8) -0.0005(10) H6 0.0625(18) 0.0465(16) 0.0577(17) -0.0217(14) 0.0246(14) 0.0005(14) H11 0.0641(17) 0.0307(12) 0.0413(12) -0.0027(10) 0.0177(12) 0.0161(12) H12 0.0416(11) 0.0513(15) 0.0282(9) -0.0120(10) 0.0041(9) -0.0068(11) H23 0.0480(13) 0.0481(14) 0.0281(10) -0.0062(10) 0.0070(9) 0.0036(12) H31 0.0316(10) 0.0280(10) 0.0323(9) -0.0008(8) 0.0086(8) 0.0084(8) H33 0.0504(15) 0.0402(13) 0.0647(17) 0.0199(13) 0.0337(14) 0.0118(12) H41 0.0361(10) 0.0287(10) 0.0319(10) -0.0077(8) 0.0111(8) 0.0027(8) H43 0.175(5) 0.0267(13) 0.083(3) -0.0050(16) 0.074(3) -0.017(2) H51 0.0480(12) 0.0234(9) 0.0349(10) 0.0051(8) 0.0110(9) 0.0034(9) H61 0.0581(17) 0.074(2) 0.0368(12) 0.0185(13) 0.0184(12) 0.0206(16) H62 0.0633(16) 0.0557(17) 0.0355(11) 0.0154(12) 0.0235(12) 0.0054(15) H63 0.0505(16) 0.0404(15) 0.0614(18) -0.0083(13) 0.0138(13) -0.0012(13) H101 0.0490(14) 0.0347(12) 0.0431(12) 0.0069(10) 0.0206(11) 0.0064(11) H301 0.0407(12) 0.0260(10) 0.0460(12) -0.0053(9) 0.0133(10) -0.0040(9) H401 0.0482(13) 0.0426(13) 0.0211(9) -0.0016(8) 0.0018(9) 0.0001(11) H601 0.0516(15) 0.0484(15) 0.0357(12) 0.0066(11) 0.0116(11) 0.0098(12) H611 0.0422(14) 0.0592(19) 0.0661(19) -0.0164(15) 0.0189(13) -0.0216(14) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.4216(13) . . yes O1 C21 1.4286(17) . . yes O2 C2 1.4247(16) . . yes O3 C3 1.424(2) . . yes O4 C4 1.410(2) . . yes O5 C1 1.4108(14) . . yes O5 C5 1.4386(19) . . yes O6 C6 1.4168(19) . . yes O11 C11 1.4232(19) . . yes O21 C21 1.4079(16) . . yes O21 C51 1.4450(14) . . yes O31 C31 1.4031(18) . . yes O41 C41 1.4190(16) . . yes O61 C61 1.421(2) . . yes O2 H23 0.972(3) . . no O3 H33 0.959(4) . . no O4 H43 0.912(4) . . no O6 H63 0.956(4) . . no O11 H101 0.974(3) . . no O31 H301 0.969(3) . . no O41 H401 0.976(3) . . no O61 H601 0.972(3) . . no C1 C2 1.5346(13) . . no C2 C3 1.5198(18) . . no C3 C4 1.5257(15) . . no C4 C5 1.5258(17) . . no C5 C6 1.5228(15) . . no C11 C21 1.5241(13) . . no C21 C31 1.5396(12) . . no C31 C41 1.5254(13) . . no C41 C51 1.5248(16) . . no C51 C61 1.5135(15) . . no C1 H1 1.102(3) . . no C2 H2 1.106(2) . . no C3 H3 1.098(2) . . no C4 H4 1.102(2) . . no C5 H5 1.104(2) . . no C6 H6 1.083(4) . . no C6 H61 1.091(4) . . no C11 H11 1.091(3) . . no C11 H12 1.095(3) . . no C31 H31 1.102(3) . . no C41 H41 1.097(3) . . no C51 H51 1.103(3) . . no C61 H62 1.087(3) . . no C61 H611 1.092(4) . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 C21 114.30(9) . . . yes C1 O5 C5 115.96(9) . . . yes C21 O21 C51 111.64(9) . . . yes C2 O2 H23 111.3(2) . . . no C3 O3 H33 109.9(2) . . . no C4 O4 H43 112.5(3) . . . no C6 O6 H63 110.0(3) . . . no C11 O11 H101 105.0(2) . . . no C31 O31 H301 109.45(18) . . . no C41 O41 H401 107.8(2) . . . no C61 O61 H601 108.5(2) . . . no O1 C1 O5 110.49(9) . . . yes O1 C1 C2 110.33(8) . . . yes O5 C1 C2 110.84(7) . . . yes O2 C2 C3 110.33(10) . . . yes O2 C2 C1 110.10(10) . . . yes C1 C2 C3 111.02(7) . . . no C2 C3 C4 108.13(9) . . . no O3 C3 C2 111.57(10) . . . yes O3 C3 C4 108.12(11) . . . yes O4 C4 C5 106.02(10) . . . yes C3 C4 C5 110.82(10) . . . no O4 C4 C3 112.52(12) . . . yes O5 C5 C6 106.10(10) . . . yes C4 C5 C6 111.94(10) . . . no O5 C5 C4 110.66(9) . . . yes O6 C6 C5 111.53(10) . . . yes O11 C11 C21 111.19(11) . . . yes O1 C21 O21 111.00(9) . . . yes O1 C21 C11 109.93(8) . . . yes O1 C21 C31 108.43(9) . . . yes O21 C21 C11 107.21(9) . . . yes O21 C21 C31 105.18(8) . . . yes C11 C21 C31 115.00(8) . . . no O31 C31 C21 115.76(10) . . . yes O31 C31 C41 115.35(10) . . . yes C21 C31 C41 102.40(7) . . . no O41 C41 C51 111.63(11) . . . yes C31 C41 C51 102.32(7) . . . no O41 C41 C31 112.39(9) . . . yes O21 C51 C41 105.64(9) . . . yes C41 C51 C61 114.94(9) . . . no O21 C51 C61 109.75(9) . . . yes O61 C61 C51 113.02(12) . . . yes O1 C1 H1 110.24(14) . . . no O5 C1 H1 105.20(14) . . . no C2 C1 H1 109.63(14) . . . no O2 C2 H2 109.88(15) . . . no C1 C2 H2 106.80(15) . . . no C3 C2 H2 108.63(17) . . . no O3 C3 H3 109.74(17) . . . no C2 C3 H3 109.77(17) . . . no C4 C3 H3 109.47(15) . . . no O4 C4 H4 110.23(18) . . . no C3 C4 H4 107.92(15) . . . no C5 C4 H4 109.32(16) . . . no O5 C5 H5 109.82(17) . . . no C4 C5 H5 108.87(16) . . . no C6 C5 H5 109.41(14) . . . no O6 C6 H6 107.9(2) . . . no O6 C6 H61 110.2(2) . . . no C5 C6 H6 109.2(2) . . . no C5 C6 H61 109.9(2) . . . no H6 C6 H61 108.2(3) . . . no O11 C11 H11 108.1(2) . . . no O11 C11 H12 110.98(17) . . . no C21 C11 H11 109.75(18) . . . no C21 C11 H12 108.98(15) . . . no H11 C11 H12 107.8(3) . . . no O31 C31 H31 106.62(15) . . . no C21 C31 H31 108.34(15) . . . no C41 C31 H31 108.03(15) . . . no O41 C41 H41 110.85(15) . . . no C31 C41 H41 109.11(16) . . . no C51 C41 H41 110.22(15) . . . no O21 C51 H51 107.84(15) . . . no C41 C51 H51 110.14(18) . . . no C61 C51 H51 108.31(19) . . . no O61 C61 H62 107.3(2) . . . no O61 C61 H611 111.0(2) . . . no C51 C61 H62 108.8(2) . . . no C51 C61 H611 108.9(2) . . . no H62 C61 H611 107.7(3) . . . 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C21 O1 C1 O5 107.82(9) . . . . no C21 O1 C1 C2 -129.26(8) . . . . no C1 O1 C21 O21 -44.75(11) . . . . no C1 O1 C21 C11 73.70(11) . . . . no C1 O1 C21 C31 -159.81(8) . . . . no C5 O5 C1 O1 67.72(11) . . . . no C5 O5 C1 C2 -54.91(12) . . . . no C1 O5 C5 C6 176.79(9) . . . . no C1 O5 C5 C4 55.16(12) . . . . no C51 O21 C21 O1 -102.42(11) . . . . no C51 O21 C21 C31 14.66(13) . . . . no C51 O21 C21 C11 137.50(10) . . . . no C21 O21 C51 C41 8.06(14) . . . . no C21 O21 C51 C61 132.52(11) . . . . no O5 C1 C2 O2 177.47(10) . . . . no O1 C1 C2 C3 -67.73(10) . . . . no O5 C1 C2 C3 54.99(11) . . . . no O1 C1 C2 O2 54.75(11) . . . . no O2 C2 C3 O3 62.85(13) . . . . no C1 C2 C3 O3 -174.80(9) . . . . no C1 C2 C3 C4 -56.03(11) . . . . no O2 C2 C3 C4 -178.38(9) . . . . no O3 C3 C4 O4 -64.29(14) . . . . no O3 C3 C4 C5 177.21(10) . . . . no C2 C3 C4 O4 174.77(11) . . . . no C2 C3 C4 C5 56.27(11) . . . . no C3 C4 C5 O5 -54.87(12) . . . . no O4 C4 C5 C6 64.63(14) . . . . no C3 C4 C5 C6 -173.00(10) . . . . no O4 C4 C5 O5 -177.25(12) . . . . no O5 C5 C6 O6 -56.44(15) . . . . no C4 C5 C6 O6 64.38(15) . . . . no O11 C11 C21 O1 50.61(12) . . . . no O11 C11 C21 C31 -72.09(13) . . . . no O11 C11 C21 O21 171.37(10) . . . . no O21 C21 C31 C41 -31.18(12) . . . . no O21 C21 C31 O31 -157.54(10) . . . . no O1 C21 C31 O31 -38.73(12) . . . . no O1 C21 C31 C41 87.62(10) . . . . no C11 C21 C31 C41 -148.88(10) . . . . no C11 C21 C31 O31 84.77(13) . . . . no C21 C31 C41 C51 35.04(12) . . . . no C21 C31 C41 O41 154.91(11) . . . . no O31 C31 C41 O41 -78.47(15) . . . . no O31 C31 C41 C51 161.66(10) . . . . no C31 C41 C51 O21 -27.26(12) . . . . no O41 C41 C51 O21 -147.67(10) . . . . no C31 C41 C51 C61 -148.41(10) . . . . no O41 C41 C51 C61 91.19(12) . . . . no O21 C51 C61 O61 -69.55(13) . . . . no C41 C51 C61 O61 49.32(13) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 O2 2.8017(16) . . no O1 O11 2.7715(17) . . no O1 O31 2.7436(16) . . no O2 O11 2.781(2) . . no O2 O61 2.855(2) . 1_554 no O2 C11 3.231(2) . . no O2 O3 2.893(2) . . no O2 O1 2.8017(16) . . no O3 O4 2.879(2) . . no O3 O31 2.8618(19) . 2_556 no O3 O2 2.893(2) . . no O3 O6 2.849(2) . 2_456 no O4 C61 3.306(2) . 1_565 no O4 O3 2.879(2) . . no O4 C51 3.127(2) . 1_565 no O4 O21 2.838(2) . 1_565 no O5 O6 2.7559(19) . . no O5 C4 3.4083(17) . 2_446 no O5 O21 3.1741(19) . . no O5 O61 2.8498(19) . . no O6 C61 3.2202(19) . 2_457 no O6 O5 2.7559(19) . . no O6 O3 2.849(2) . 2_446 no O6 C1 3.3469(18) . 2_456 no O11 C41 3.3542(15) . 1_554 no O11 O2 2.781(2) . . no O11 O1 2.7715(17) . . no O11 O41 2.7157(18) . 1_554 no O21 O4 2.838(2) . 1_545 no O21 O61 2.9765(18) . . no O21 O5 3.1741(19) . . no O31 O41 2.864(2) . 2_557 no O31 O41 3.1265(19) . . no O31 C11 3.4108(18) . 2_556 no O31 O3 2.8618(19) . 2_546 no O31 O1 2.7436(16) . . no O31 C51 3.3361(17) . 2_557 no O41 O31 3.1265(19) . . no O41 O31 2.864(2) . 2_547 no O41 O11 2.7157(18) . 1_556 no O61 O21 2.9765(18) . . no O61 C5 3.339(2) . . no O61 O2 2.855(2) . 1_556 no O61 C6 3.311(2) . . no O61 O5 2.8498(19) . . no O1 H301 2.506(2) . . no O1 H5 2.673(3) . . no O1 H3 2.702(3) . . no O1 H41 2.911(2) . . no O1 H101 2.437(3) . . no O2 H31 2.406(3) . 2_556 no O2 H33 2.878(4) . . no O2 H101 1.851(3) . . no O3 H63 1.921(4) . 2_456 no O3 H43 2.534(5) . . no O4 H63 2.910(4) . 2_456 no O4 H51 2.781(3) . 1_565 no O4 H6 2.518(4) . . no O4 H611 2.558(4) . 1_565 no O5 H4 2.612(3) . 2_446 no O5 H63 2.675(4) . . no O5 H601 1.894(3) . . no O6 H43 2.539(5) . 2_446 no O6 H4 2.623(3) . . no O6 H12 2.436(3) . 2_456 no O6 H1 2.268(3) . 2_456 no O6 H62 2.505(4) . 2_457 no O11 H3 2.455(3) . 2_546 no O11 H11 2.796(3) . 2_556 no O11 H401 1.760(3) . 1_554 no O21 H1 2.336(3) . . no O21 H43 2.310(5) . 1_545 no O21 H601 2.641(3) . . no O31 H33 1.908(4) . 2_546 no O31 H11 2.742(3) . 2_556 no O31 H62 2.835(4) . 2_557 no O31 H51 2.639(3) . 2_557 no O41 H301 1.908(3) . 2_547 no O41 H5 2.610(3) . 2_547 no O61 H23 1.892(3) . 1_556 no O61 H41 2.465(3) . . no O61 H61 2.508(4) . . no C1 O6 3.3469(18) . 2_446 no C4 O5 3.4083(17) . 2_456 no C5 O61 3.339(2) . . no C6 O61 3.311(2) . . no C11 O2 3.231(2) . . no C11 O31 3.4108(18) . 2_546 no C41 O11 3.3542(15) . 1_556 no C51 O31 3.3361(17) . 2_547 no C51 O4 3.127(2) . 1_545 no C61 O6 3.2202(19) . 2_447 no C61 O4 3.306(2) . 1_545 no C1 H101 2.940(3) . . no C1 H4 2.994(2) . 2_446 no C1 H601 2.773(3) . . no C1 H12 2.810(3) . . no C2 H101 2.832(3) . . no C3 H63 3.017(4) . 2_456 no C5 H601 2.589(4) . . no C6 H601 2.803(4) . . no C11 H1 2.714(3) . . no C11 H401 2.642(3) . 1_554 no C31 H33 2.768(3) . 2_546 no C41 H301 2.842(3) . 2_547 no C51 H43 3.008(5) . 1_545 no C51 H301 2.859(3) . 2_547 no C61 H23 2.950(3) . 1_556 no H1 O21 2.336(3) . . no H1 C11 2.714(3) . . no H1 H12 2.179(4) . . no H1 O6 2.268(3) . 2_446 no H1 H4 2.353(3) . 2_446 no H2 H4 2.454(3) . . no H2 H611 2.493(4) . 2_456 no H3 O1 2.702(3) . . no H3 O11 2.455(3) . 2_556 no H3 H401 2.595(3) . 2_557 no H4 O6 2.623(3) . . no H4 H2 2.454(3) . . no H4 O5 2.612(3) . 2_456 no H4 C1 2.994(2) . 2_456 no H4 H1 2.353(3) . 2_456 no H5 O1 2.673(3) . . no H5 O41 2.610(3) . 2_557 no H6 O4 2.518(4) . . no H11 H31 2.362(4) . . no H11 O11 2.796(3) . 2_546 no H11 O31 2.742(3) . 2_546 no H11 H101 2.473(4) . 2_546 no H12 C1 2.810(3) . . no H12 H1 2.179(4) . . no H12 H62 2.207(4) . 1_554 no H12 O6 2.436(3) . 2_446 no H23 O61 1.892(3) . 1_554 no H23 C61 2.950(3) . 1_554 no H23 H61 2.443(4) . 1_554 no H23 H101 2.277(4) . . no H23 H601 2.525(3) . 1_554 no H31 H11 2.362(4) . . no H31 O2 2.406(3) . 2_546 no H31 H33 2.561(4) . 2_546 no H31 H101 2.528(4) . 2_546 no H33 O2 2.878(4) . . no H33 O31 1.908(4) . 2_556 no H33 C31 2.768(3) . 2_556 no H33 H31 2.561(4) . 2_556 no H33 H63 2.401(5) . 2_456 no H41 O1 2.911(2) . . no H41 O61 2.465(3) . . no H41 H301 2.372(3) . . no H43 O3 2.534(5) . . no H43 O21 2.310(5) . 1_565 no H43 C51 3.008(5) . 1_565 no H43 O6 2.539(5) . 2_456 no H43 H63 2.168(6) . 2_456 no H51 O4 2.781(3) . 1_545 no H51 O31 2.639(3) . 2_547 no H51 H301 2.329(3) . 2_547 no H61 O61 2.508(4) . . no H61 H23 2.443(4) . 1_556 no H61 H601 2.281(5) . . no H62 H12 2.207(4) . 1_556 no H62 O6 2.505(4) . 2_447 no H62 O31 2.835(4) . 2_547 no H62 H63 2.497(5) . 2_447 no H63 O5 2.675(4) . . no H63 O3 1.921(4) . 2_446 no H63 O4 2.910(4) . 2_446 no H63 C3 3.017(4) . 2_446 no H63 H33 2.401(5) . 2_446 no H63 H43 2.168(6) . 2_446 no H63 H62 2.497(5) . 2_457 no H101 O1 2.437(3) . . no H101 O2 1.851(3) . . no H101 C1 2.940(3) . . no H101 C2 2.832(3) . . no H101 H23 2.277(4) . . no H101 H401 2.312(4) . 1_554 no H101 H11 2.473(4) . 2_556 no H101 H31 2.528(4) . 2_556 no H301 O1 2.506(2) . . no H301 H41 2.372(3) . . no H301 O41 1.908(3) . 2_557 no H301 C41 2.842(3) . 2_557 no H301 C51 2.859(3) . 2_557 no H301 H51 2.329(3) . 2_557 no H301 H401 2.191(4) . 2_557 no H401 O11 1.760(3) . 1_556 no H401 C11 2.642(3) . 1_556 no H401 H101 2.312(4) . 1_556 no H401 H3 2.595(3) . 2_547 no H401 H301 2.191(4) . 2_547 no H601 O5 1.894(3) . . no H601 O21 2.641(3) . . no H601 C1 2.773(3) . . no H601 C5 2.589(4) . . no H601 C6 2.803(4) . . no H601 H23 2.525(3) . 1_556 no H601 H61 2.281(5) . . no H611 O4 2.558(4) . 1_545 no H611 H2 2.493(4) . 2_446 no 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 _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # O2 H23 O61 0.972(3) 1.892(3) 2.855(2) 170.3(3) 1_554 yes O3 H33 O31 0.959(4) 1.908(4) 2.8618(19) 172.8(3) 2_556 yes O4 H43 O3 0.912(4) 2.534(5) 2.879(2) 103.0(3) . yes O4 H43 O21 0.912(4) 2.310(5) 2.838(2) 116.6(4) 1_565 yes O4 H43 O6 0.912(4) 2.539(5) 3.373(2) 152.1(5) 2_456 yes O6 H63 O3 0.956(4) 1.921(4) 2.849(2) 162.8(3) 2_446 yes O11 H101 O2 0.974(3) 1.851(3) 2.781(2) 158.5(3) . yes O31 H301 O41 0.969(3) 1.908(3) 2.864(2) 168.5(2) 2_557 yes O41 H401 O11 0.976(3) 1.760(3) 2.7157(18) 165.5(3) 1_556 yes O61 H601 O5 0.972(3) 1.894(3) 2.8498(19) 167.0(3) . yes C1 H1 O6 1.102(3) 2.268(3) 3.3469(18) 165.81(19) 2_446 yes C3 H3 O11 1.098(2) 2.455(3) 3.5153(17) 162.1(2) 2_556 yes C11 H12 O6 1.095(3) 2.436(3) 3.4673(18) 156.49(18) 2_446 yes C31 H31 O2 1.102(3) 2.406(3) 3.4597(18) 159.43(19) 2_546 yes C41 H41 O61 1.097(3) 2.465(3) 2.9363(18) 104.35(16) . yes C6 H61 O61 1.091(4) 2.508(4) 3.311(2) 129.5(2) . yes C61 H62 O6 1.087(3) 2.505(4) 3.2202(19) 122.3(2) 2_447 yes C61 H611 O4 1.092(4) 2.558(4) 3.306(2) 124.8(2) 1_545 yes # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; #===END