#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/16/2011680.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2011680 loop_ _publ_author_name 'Park, Young Ja' 'Lee, Bo Hyung' _publ_section_title ; Sodium \a-glucoheptonate dihydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 12 _journal_page_last 13 _journal_paper_doi 10.1107/S010827010001355X _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Na(C7 H13 O8)] , 2H2 O' _chemical_formula_moiety 'Na + , C7 H13 O8 - , 2H2 O' _chemical_formula_sum 'C7 H17 Na O10' _chemical_formula_weight 284.20 _chemical_melting_point 437 _chemical_name_common 'Sodium glucoheptonate dihydrate' _chemical_name_systematic ; Sodium D-glycero-D-gulo-heptonate dihydrate ; _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 102.940(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.1810(10) _cell_length_b 9.2000(10) _cell_length_c 10.6910(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 292(2) _cell_measurement_theta_max 24.7 _cell_measurement_theta_min 15.7 _cell_volume 592.51(13) _computing_cell_refinement 'SET4 and CELDIM in CAD-4-PC Software' _computing_data_collection 'CAD-4-PC Software (Enraf-Nonius, 1992)' _computing_data_reduction 'WinGX (Farrugia, 1999)' _computing_molecular_graphics 'ORTEPIII (Burnett & Johnson, 1996)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 292(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71070 _diffrn_reflns_av_R_equivalents .024 _diffrn_reflns_av_sigmaI/netI .014 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 1359 _diffrn_reflns_theta_full 25.98 _diffrn_reflns_theta_max 25.98 _diffrn_reflns_theta_min 1.95 _diffrn_standards_decay_% 2.2 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .18 _exptl_absorpt_correction_T_max .95 _exptl_absorpt_correction_T_min .80 _exptl_absorpt_correction_type '\y-scan (Ref?)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.593 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 300 _exptl_crystal_size_max .65 _exptl_crystal_size_mid .50 _exptl_crystal_size_min .28 _refine_diff_density_max .32 _refine_diff_density_min -.25 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.28 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 231 _refine_ls_number_reflns 1243 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.275 _refine_ls_R_factor_all .033 _refine_ls_R_factor_gt .032 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.0911P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .090 _reflns_number_gt 1206 _reflns_number_total 1243 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bk1543.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.0911P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.0911P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 592.40(10) _cod_database_code 2011680 _cod_database_fobs_code 2011680 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Na .50300(17) -.82914(14) .30397(11) .0284(3) Uani d . 1 . . Na C1 .8619(4) -.7430(3) .5456(2) .0193(5) Uani d . 1 . . C O11 .9570(3) -.6907(2) .65415(19) .0268(5) Uani d . 1 . . O O12 .7452(3) -.6739(2) .45629(19) .0250(4) Uani d . 1 . . O C2 .8989(4) -.9062(3) .5270(2) .0179(5) Uani d . 1 . . C O2 .8659(3) -.9316(2) .39176(18) .0219(4) Uani d . 1 . . O C3 .7325(4) -.9961(3) .5813(2) .0194(5) Uani d . 1 . . C O3 .5194(3) -.9323(2) .53688(19) .0255(5) Uani d . 1 . . O C4 .7964(4) -1.0098(3) .7290(2) .0194(5) Uani d . 1 . . C O4 .6066(4) -1.0484(3) .7767(2) .0260(4) Uani d . 1 . . O C5 .9674(4) -1.1298(3) .7684(2) .0196(5) Uani d . 1 . . C O5 .8656(3) -1.2633(2) .7196(2) .0249(4) Uani d . 1 . . O C6 1.0565(5) -1.1453(3) .9139(2) .0235(6) Uani d . 1 . . C O6 1.1765(4) -1.0152(3) .9563(2) .0325(5) Uani d . 1 . . O C7 1.2053(5) -1.2773(4) .9474(3) .0272(6) Uani d . 1 . . C O7 1.3955(3) -1.2710(3) .8923(2) .0331(5) Uani d . 1 . . O OW1 .3615(5) -1.0636(3) .2207(2) .0345(5) Uani d . 1 . . O OW2 1.3424(4) -.7989(3) .8050(3) .0412(6) Uani d . 1 . . O H2 1.046(5) -.936(4) .568(3) .016(7) Uiso d . 1 . . H H3 .739(5) -1.093(4) .547(3) .017(7) Uiso d . 1 . . H H4 .854(5) -.920(4) .763(3) .011(6) Uiso d . 1 . . H H5 1.092(5) -1.109(4) .729(3) .017(7) Uiso d . 1 . . H H6 .929(5) -1.159(4) .954(3) .017(7) Uiso d . 1 . . H H71 1.254(6) -1.290(5) 1.043(4) .037(10) Uiso d . 1 . . H H72 1.121(6) -1.357(5) .918(4) .037(11) Uiso d . 1 . . H H2O .922(8) -1.007(6) .385(4) .047(12) Uiso d . 1 . . H H3O .440(7) -.991(6) .536(4) .041(12) Uiso d . 1 . . H H4O .522(6) -.984(5) .771(4) .022(9) Uiso d . 1 . . H H5O .946(7) -1.303(5) .692(4) .032(11) Uiso d . 1 . . H H6O 1.232(7) -1.025(6) 1.032(5) .045(12) Uiso d . 1 . . H H7O 1.450(7) -1.187(5) .914(4) .031(9) Uiso d . 1 . . H H11W .268(10) -1.084(7) .257(6) .074(18) Uiso d . 1 . . H H12W .440(12) -1.135(9) .212(7) .09(2) Uiso d . 1 . . H H21W 1.221(7) -.768(5) .759(4) .038(10) Uiso d . 1 . . H H22W 1.312(8) -.840(6) .856(5) .047(14) Uiso d . 1 . . H 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 Na .0229(5) .0321(6) .0288(6) .0010(5) .0026(4) -.0036(5) C1 .0161(10) .0199(13) .0224(12) -.0018(10) .0056(9) .0017(10) O11 .0321(10) .0213(10) .0247(10) -.0029(8) .0016(8) -.0010(8) O12 .0282(9) .0160(9) .0290(10) .0034(8) .0025(8) .0007(8) C2 .0167(11) .0187(12) .0176(11) .0014(10) .0022(9) .0010(10) O2 .0296(10) .0162(9) .0209(9) .0036(8) .0078(7) .0013(7) C3 .0196(12) .0168(12) .0202(12) .0004(10) .0012(9) .0014(10) O3 .0174(9) .0250(10) .0323(10) -.0035(9) .0014(8) .0059(8) C4 .0201(11) .0189(13) .0196(12) -.0012(10) .0053(9) .0010(10) O4 .0226(9) .0291(11) .0288(10) .0034(9) .0110(8) .0060(9) C5 .0187(11) .0202(13) .0192(11) .0001(10) .0030(9) .0019(11) O5 .0232(9) .0207(10) .0305(10) .0013(8) .0056(8) -.0038(9) C6 .0249(12) .0266(14) .0185(11) -.0012(11) .0042(10) .0030(11) O6 .0426(12) .0279(11) .0219(11) -.0032(10) -.0036(9) -.0010(9) C7 .0287(14) .0282(15) .0235(13) .0011(13) .0030(11) .0070(12) O7 .0298(10) .0303(12) .0396(12) .0027(10) .0086(9) .0006(10) OW1 .0396(13) .0327(13) .0312(12) -.0002(11) .0082(10) .0009(10) OW2 .0292(12) .0514(16) .0403(13) .0014(12) .0024(10) .0120(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na .0362 .0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O5 Na O7 2_656 2_756 106.99(9) ? O5 Na O12 2_656 . 111.38(8) ? O7 Na O12 2_756 . 102.43(8) ? O5 Na O2 2_656 . 161.39(9) ? O7 Na O2 2_756 . 91.43(8) ? O12 Na O2 . . 65.68(7) ? O5 Na OW1 2_656 . 85.84(9) ? O7 Na OW1 2_756 . 91.21(9) ? O12 Na OW1 . . 153.18(9) ? O2 Na OW1 . . 91.31(9) ? O5 Na O3 2_656 . 91.47(8) ? O7 Na O3 2_756 . 161.39(9) ? O12 Na O3 . . 71.95(8) ? O2 Na O3 . . 70.02(7) ? OW1 Na O3 . . 87.76(9) ? O5 Na O4 2_656 2_656 63.54(8) ? O7 Na O4 2_756 2_656 66.99(8) ? O12 Na O4 . 2_656 74.28(7) ? O2 Na O4 . 2_656 128.83(8) ? OW1 Na O4 . 2_656 132.54(8) ? O3 Na O4 . 2_656 125.80(8) ? O5 Na C2 2_656 . 137.14(8) ? O7 Na C2 2_756 . 114.31(8) ? O12 Na C2 . . 49.60(7) ? O2 Na C2 . . 26.76(6) ? OW1 Na C2 . . 103.75(9) ? O3 Na C2 . . 48.32(6) ? O4 Na C2 2_656 . 123.50(8) ? O5 Na C1 2_656 . 121.70(8) ? O7 Na C1 2_756 . 113.27(8) ? O12 Na C1 . . 21.55(7) ? O2 Na C1 . . 49.44(7) ? OW1 Na C1 . . 131.66(9) ? O3 Na C1 . . 55.90(7) ? O4 Na C1 2_656 . 95.77(8) ? C2 Na C1 . . 28.73(7) ? O12 C1 O11 . . 125.5(3) yes O12 C1 C2 . . 118.7(2) yes O11 C1 C2 . . 115.8(2) yes O12 C1 Na . . 45.92(14) ? O11 C1 Na . . 162.32(18) ? C2 C1 Na . . 75.12(15) ? C1 O12 Na . . 112.53(18) ? O2 C2 C3 . . 109.7(2) yes O2 C2 C1 . . 107.3(2) yes C3 C2 C1 . . 110.3(2) yes O2 C2 Na . . 49.47(11) ? C3 C2 Na . . 86.16(14) ? C1 C2 Na . . 76.16(15) ? C2 O2 Na . . 103.77(14) ? O3 C3 C2 . . 107.5(2) yes O3 C3 C4 . . 112.4(2) yes C2 C3 C4 . . 113.0(2) yes C3 O3 Na . . 107.44(15) ? O4 C4 C5 . . 107.3(2) yes O4 C4 C3 . . 110.1(2) yes C5 C4 C3 . . 110.1(2) yes C4 O4 Na . 2_646 106.62(16) ? O5 C5 C4 . . 107.6(2) yes O5 C5 C6 . . 108.6(2) yes C4 C5 C6 . . 114.6(2) yes C5 O5 Na . 2_646 127.48(17) ? O6 C6 C7 . . 110.6(2) yes O6 C6 C5 . . 106.6(2) yes C7 C6 C5 . . 112.0(2) yes O7 C7 C6 . . 112.5(2) yes C7 O7 Na . 2_746 139.22(19) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Na O5 2_656 2.316(2) yes Na O7 2_756 2.382(3) yes Na O12 . 2.416(2) yes Na O2 . 2.420(2) yes Na OW1 . 2.421(3) yes Na O3 . 2.645(2) yes Na O4 2_656 2.759(3) ? Na C2 . 3.093(3) ? Na C1 . 3.107(3) ? C1 O12 . 1.235(3) yes C1 O11 . 1.272(3) yes C1 C2 . 1.538(4) yes C2 O2 . 1.434(3) yes C2 C3 . 1.532(3) yes C3 O3 . 1.423(3) yes C3 C4 . 1.545(4) yes C4 O4 . 1.425(3) yes C4 C5 . 1.521(4) yes O4 Na 2_646 2.759(3) ? C5 O5 . 1.425(3) yes C5 C6 . 1.537(3) yes O5 Na 2_646 2.316(2) ? C6 O6 . 1.428(4) yes C6 C7 . 1.517(4) yes C7 O7 . 1.429(4) yes O7 Na 2_746 2.382(3) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O2 H2O O11 2_746 .79(5) 1.93(5) 2.714(4) 173(4) y O3 H3O O12 2_646 .73(5) 2.04(5) 2.771(4) 172(5) y O4 H4O OW2 1_455 .78(5) 2.11(5) 2.872(4) 165(4) y O5 H5O O2 2_746 .73(3) 2.01(3) 2.730(3) 172(4) y O6 H6O OW1 1_656 .82(4) 2.02(4) 2.837(3) 176(3) y O7 H7O O4 1_655 .85(6) 2.31(5) 2.854(4) 122(4) y OW1 H11W O11 2_646 .79(4) 2.09(4) 2.865(3) 166(4) y OW1 H12W OW2 2_746 .83(5) 2.06(5) 2.887(3) 175(4) y OW2 H21W O11 . .85(4) 1.90(5) 2.747(3) 177(5) y OW2 H22W O6 . .73(5) 2.20(5) 2.893(4) 160(5) y 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O5 Na C1 O12 2_656 . -66.6(2) ? O7 Na C1 O12 2_756 . 63.18(19) ? O2 Na C1 O12 . . 133.8(2) ? OW1 Na C1 O12 . . 177.61(19) ? O3 Na C1 O12 . . -134.1(2) ? O4 Na C1 O12 2_656 . -4.22(18) ? C2 Na C1 O12 . . 161.7(3) ? O5 Na C1 O11 2_656 . 1.4(7) ? O7 Na C1 O11 2_756 . 131.1(6) ? O12 Na C1 O11 . . 67.9(6) ? O2 Na C1 O11 . . -158.3(7) ? OW1 Na C1 O11 . . -114.5(6) ? O3 Na C1 O11 . . -66.2(6) ? O4 Na C1 O11 2_656 . 63.7(6) ? C2 Na C1 O11 . . -130.4(7) ? O5 Na C1 C2 2_656 . 131.74(14) ? O7 Na C1 C2 2_756 . -98.50(15) ? O12 Na C1 C2 . . -161.7(3) ? O2 Na C1 C2 . . -27.91(12) ? OW1 Na C1 C2 . . 15.92(18) ? O3 Na C1 C2 . . 64.18(13) ? O4 Na C1 C2 2_656 . -165.91(13) ? O11 C1 O12 Na . . -159.8(2) ? C2 C1 O12 Na . . 20.3(3) ? O5 Na O12 C1 2_656 . 123.03(18) ? O7 Na O12 C1 2_756 . -122.91(18) ? O2 Na O12 C1 . . -37.01(17) ? OW1 Na O12 C1 . . -4.0(3) ? O3 Na O12 C1 . . 38.69(17) ? O4 Na O12 C1 2_656 . 175.64(19) ? C2 Na O12 C1 . . -11.44(16) ? O12 C1 C2 O2 . . 24.0(3) ? O11 C1 C2 O2 . . -155.9(2) ? Na C1 C2 O2 . . 38.95(15) ? O12 C1 C2 C3 . . -95.4(3) yes O11 C1 C2 C3 . . 84.6(3) yes Na C1 C2 C3 . . -80.52(17) ? O12 C1 C2 Na . . -14.9(2) ? O11 C1 C2 Na . . 165.1(2) ? O5 Na C2 O2 2_656 . 163.19(16) ? O7 Na C2 O2 2_756 . -33.39(17) ? O12 Na C2 O2 . . -119.12(17) ? OW1 Na C2 O2 . . 64.34(16) ? O3 Na C2 O2 . . 138.57(19) ? O4 Na C2 O2 2_656 . -110.95(16) ? C1 Na C2 O2 . . -127.8(2) ? O5 Na C2 C3 2_656 . 43.0(2) ? O7 Na C2 C3 2_756 . -153.56(15) ? O12 Na C2 C3 . . 120.71(17) ? O2 Na C2 C3 . . -120.2(2) ? OW1 Na C2 C3 . . -55.83(16) ? O3 Na C2 C3 . . 18.40(14) ? O4 Na C2 C3 2_656 . 128.88(14) ? C1 Na C2 C3 . . 112.0(2) ? O5 Na C2 C1 2_656 . -68.97(17) ? O7 Na C2 C1 2_756 . 94.45(15) ? O12 Na C2 C1 . . 8.71(12) ? O2 Na C2 C1 . . 127.8(2) ? OW1 Na C2 C1 . . -167.82(14) ? O3 Na C2 C1 . . -93.59(15) ? O4 Na C2 C1 2_656 . 16.89(16) ? C3 C2 O2 Na . . 66.4(2) ? C1 C2 O2 Na . . -53.4(2) ? O5 Na O2 C2 2_656 . -38.0(3) ? O7 Na O2 C2 2_756 . 149.89(15) ? O12 Na O2 C2 . . 46.89(15) ? OW1 Na O2 C2 . . -118.86(15) ? O3 Na O2 C2 . . -31.72(15) ? O4 Na O2 C2 2_656 . 88.70(16) ? C1 Na O2 C2 . . 29.98(14) ? O2 C2 C3 O3 . . -71.6(3) ? C1 C2 C3 O3 . . 46.3(3) ? Na C2 C3 O3 . . -27.37(18) ? O2 C2 C3 C4 . . 163.8(2) ? C1 C2 C3 C4 . . -78.2(3) yes Na C2 C3 C4 . . -151.9(2) ? C2 C3 O3 Na . . 34.2(2) ? C4 C3 O3 Na . . 159.15(17) ? O5 Na O3 C3 2_656 . 175.64(17) ? O7 Na O3 C3 2_756 . 2.7(4) ? O12 Na O3 C3 . . -72.33(17) ? O2 Na O3 C3 . . -2.35(16) ? OW1 Na O3 C3 . . 89.86(18) ? O4 Na O3 C3 2_656 . -126.44(17) ? C2 Na O3 C3 . . -20.83(15) ? C1 Na O3 C3 . . -56.23(16) ? O3 C3 C4 O4 . . 38.2(3) ? C2 C3 C4 O4 . . 160.0(2) ? O3 C3 C4 C5 . . 156.3(2) ? C2 C3 C4 C5 . . -81.9(3) yes C5 C4 O4 Na . 2_646 -51.4(2) ? C3 C4 O4 Na . 2_646 68.5(2) ? O4 C4 C5 O5 . . 56.3(3) ? C3 C4 C5 O5 . . -63.5(3) ? O4 C4 C5 C6 . . -64.6(3) ? C3 C4 C5 C6 . . 175.6(2) yes C4 C5 O5 Na . 2_646 -33.7(3) ? C6 C5 O5 Na . 2_646 90.9(2) ? O5 C5 C6 O6 . . 174.1(2) ? C4 C5 C6 O6 . . -65.6(3) ? O5 C5 C6 C7 . . 53.1(3) ? C4 C5 C6 C7 . . 173.4(2) yes O6 C6 C7 O7 . . -58.3(3) ? C5 C6 C7 O7 . . 60.4(3) yes C6 C7 O7 Na . 2_746 -85.1(4) ?