##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in #
# Acta Crystallographica Section E. It conforms to the requirements of #
# Notes for Authors for Acta Crystallographica Section E, and has been #
# peer reviewed under the auspices of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. #
# #
# Software is freely available for graphical display of the structure(s) #
# in this CIF. For information consult the CIF software page #
# http://www.iucr.org/resources/cif/software. #
# #
# This file may be used for bona fide research purposes within the #
# scientific community so long as proper attribution is given to the journal #
# article from which it was obtained. #
# #
##############################################################################
data_I
_audit_creation_method 'WinGX routine CIF_UPDATE'
_chemical_name_systematic
;\
Sodium (1R,2R,3S,4R,5R)-\
1,2,3,4,5,6-hexahydroxyhexane-1-sulfonate monohydrate
;
_chemical_name_common
;
Sodium (1R)-D-glucit-1-ylsulfonate monohydrate
;
_chemical_formula_moiety 'Na +, C6 H13 O9 S -, H2 O'
_chemical_formula_sum 'C6 H15 Na O10 S'
_chemical_formula_structural '[Na (gluco-SO3) (H2O)]'
_chemical_formula_iupac 'Na +, C6 H13 O9 S -, H2 O'
_chemical_formula_weight 302.23
_chemical_melting_point ?
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_cell_length_a 8.81958(9)
_cell_length_b 16.8420(2)
_cell_length_c 22.7304(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3376.37(7)
_cell_formula_units_Z 12
_cell_measurement_reflns_used 27478
_cell_measurement_theta_min 3.4561
_cell_measurement_theta_max 32.5632
_cell_measurement_temperature 140.0(10)
_exptl_crystal_description prism
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.19
_exptl_crystal_size_min 0.13
_exptl_crystal_density_diffrn 1.784
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1896
_exptl_absorpt_coefficient_mu 0.374
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_absorpt_correction_T_min 0.908
_exptl_absorpt_correction_T_max 1.000
_exptl_special_details
;
Absorption correction: CrysAlis RED (Oxford Diffraction, 2008).
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
Spectroscopic data for the title compound:
^1^H NMR (D~2~O, 300 MHz, measured 5 min after dissolution, reference
Me~3~COH at \d~H~ 1.24): \d 5.23 (d, J 2.8 Hz, OCHO of
\a-pyranose), 4.64 (d, J 8.2 Hz, OCHO of \b-pyranose), 4.53 (br s,
CH[SO~3~^-^]), \d 4.48 (d, J 6.9 Hz, CH[SO~3~^-^]), 4.25--3.30
(complex), 3.23 (dd, J~3,4~ = J~4,5~ = 8.3 Hz, H-4); after 24 h
the spectrum was of a mixture of the \a- and \b-pyranoses.
^13^C NMR (D~2~O,
75 MHz, scan time 17 min, referenced to Me~3~COH at \d~C~ 30.29): \d
96.62 (\b-pyranose C1), 92.82 (\a-pyranose C1), 84.10 (CH[SO~3~^-^]), 82.87
(CH[SO~3~^-^]), 76.63 - 61.27 (16 signals).
HRESIMS (negative ion mode): calcd for [C~6~H~13~O~9~S]^-^: m/z
261.0286; found 261.0284; predominant peaks were also observed at m/z
179.0567 ([C~6~H~11~O~6~]^-^), 243.0181 ([C~6~H~13~SO~9~ - H~2~O]^-^) and
359.1196 ([C~12~H~23~O~12~]^-^). The latter corresponds to the ion of the
product formed by reaction between the sulfonate and D-glucose with
displacement of sodium bisulfite; some decomposition of the sulfonate to
afford D-glucose undoubtedly occurs in aqueous solution.
;
_diffrn_ambient_temperature 140.0(10)
_diffrn_radiation_type 'Mo-K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator 'graphite'
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method 'Thin slice \f and \w scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number 68733
_diffrn_reflns_av_R_equivalents 0.0443
_diffrn_reflns_theta_min 3.46
_diffrn_reflns_theta_max 30
_diffrn_reflns_theta_full 30
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_k_max 23
_diffrn_reflns_limit_l_min -31
_diffrn_reflns_limit_l_max 31
_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^ >
2\s(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.
;
_reflns_number_total 9835
_reflns_number_gt 8207
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0373
_refine_ls_R_factor_gt 0.0276
_refine_ls_wR_factor_ref 0.0519
_refine_ls_goodness_of_fit_ref 0.929
_refine_ls_restrained_S_all 0.929
_refine_ls_number_reflns 9835
_refine_ls_number_parameters 583
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^] 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 0.001
_refine_ls_shift/su_mean 0
_refine_diff_density_max 0.527
_refine_diff_density_min -0.461
_refine_ls_extinction_method none
_refine_ls_abs_structure_details 'Flack (1983), 4356 Friedel pairs'
_refine_ls_abs_structure_Flack 0.02(3)
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 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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
loop_
_atom_site_type_symbol
_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
Na Na1 0.13614(6) 0.20117(4) 0.48122(3) 0.01344(14) Uani d . 1 . .
C C1 0.37924(17) 0.49133(9) 0.38737(7) 0.0089(3) Uani d . 1 . .
H H1 0.4307 0.4649 0.3545 0.011 Uiso calc R 1 . .
O O1 0.23320(11) 0.45878(7) 0.39417(5) 0.0107(2) Uani d . 1 . .
C C2 0.36436(16) 0.57970(9) 0.37396(7) 0.0091(3) Uani d . 1 . .
H H2 0.4643 0.6022 0.3651 0.011 Uiso calc R 1 . .
O O2 0.29707(13) 0.62124(6) 0.42243(5) 0.0121(2) Uani d . 1 . .
C C3 0.25670(16) 0.59384(9) 0.32241(7) 0.0090(3) Uani d . 1 . .
H H3 0.154 0.579 0.3347 0.011 Uiso calc R 1 . .
O O3 0.25886(13) 0.67734(7) 0.31079(5) 0.0125(2) Uani d . 1 . .
C C4 0.29518(15) 0.54829(9) 0.26626(7) 0.0089(3) Uani d . 1 . .
H H4 0.2991 0.4914 0.2752 0.011 Uiso calc R 1 . .
O O4 0.44056(12) 0.57338(7) 0.24505(5) 0.0145(2) Uani d . 1 . .
C C5 0.17485(16) 0.56284(9) 0.21839(7) 0.0086(3) Uani d . 1 . .
H H5 0.1701 0.6197 0.2093 0.01 Uiso calc R 1 . .
O O5 0.02947(11) 0.53644(7) 0.23940(5) 0.0112(2) Uani d . 1 . .
C C6 0.20478(17) 0.51686(9) 0.16275(7) 0.0130(3) Uani d . 1 . .
H H6A 0.2987 0.5344 0.1448 0.016 Uiso calc R 1 . .
H H6B 0.2131 0.4606 0.1713 0.016 Uiso calc R 1 . .
O O6 0.08016(13) 0.53109(8) 0.12399(5) 0.0186(3) Uani d . 1 . .
S S1 0.48430(4) 0.47327(2) 0.454827(17) 0.00845(7) Uani d . 1 . .
O O7 0.38035(12) 0.48990(6) 0.50260(5) 0.0141(2) Uani d . 1 . .
O O8 0.61356(11) 0.52732(6) 0.45317(5) 0.0129(2) Uani d . 1 . .
O O9 0.52894(11) 0.38984(6) 0.45184(5) 0.0134(2) Uani d . 1 . .
O O31 -0.07200(14) 0.19093(8) 0.41695(6) 0.0182(3) Uani d . 1 . .
Na Na2 0.12042(7) 0.52742(4) 0.47754(3) 0.01419(14) Uani d . 1 . .
C C11 0.37470(16) 0.16002(8) 0.38419(7) 0.0085(3) Uani d . 1 . .
H H11 0.4221 0.1316 0.3514 0.01 Uiso calc R 1 . .
O O11 0.23253(12) 0.12558(7) 0.39667(5) 0.0117(2) Uani d . 1 . .
C C12 0.35304(16) 0.24679(9) 0.36746(7) 0.0099(3) Uani d . 1 . .
H H12 0.4515 0.2701 0.3575 0.012 Uiso calc R 1 . .
O O12 0.28739(12) 0.28985(7) 0.41568(5) 0.0130(2) Uani d . 1 . .
C C13 0.24380(16) 0.25754(9) 0.31569(7) 0.0089(3) Uani d . 1 . .
H H13 0.1417 0.2418 0.3281 0.011 Uiso calc R 1 . .
O O13 0.24430(14) 0.34098(6) 0.30291(6) 0.0146(3) Uani d . 1 . .
C C14 0.28632(15) 0.21128(9) 0.26046(7) 0.0097(3) Uani d . 1 . .
H H14 0.2834 0.1542 0.2689 0.012 Uiso calc R 1 . .
O O14 0.43666(12) 0.23329(7) 0.24221(5) 0.0150(2) Uani d . 1 . .
C C15 0.17976(17) 0.22993(9) 0.20861(7) 0.0107(3) Uani d . 1 . .
H H15 0.2049 0.2829 0.1937 0.013 Uiso calc R 1 . .
O O15 0.02371(12) 0.23051(7) 0.22733(5) 0.0141(2) Uani d . 1 . .
C C16 0.19286(17) 0.17162(9) 0.15842(7) 0.0132(3) Uani d . 1 . .
H H16A 0.1321 0.1896 0.1254 0.016 Uiso calc R 1 . .
H H16B 0.2976 0.1682 0.1456 0.016 Uiso calc R 1 . .
O O16 0.14154(13) 0.09536(7) 0.17724(6) 0.0153(3) Uani d . 1 . .
S S2 0.49099(4) 0.14863(2) 0.449704(18) 0.00980(8) Uani d . 1 . .
O O17 0.39821(12) 0.17128(7) 0.49950(5) 0.0190(3) Uani d . 1 . .
O O18 0.62086(11) 0.20125(6) 0.44188(5) 0.0163(2) Uani d . 1 . .
O O19 0.53301(11) 0.06453(6) 0.45018(5) 0.0135(2) Uani d . 1 . .
O O32 -0.09392(14) 0.49853(7) 0.41754(6) 0.0157(3) Uani d . 1 . .
Na Na3 0.18414(7) 0.86152(4) 0.48930(3) 0.01404(14) Uani d . 1 . .
C C21 0.41018(15) 0.82810(9) 0.38808(7) 0.0103(3) Uani d . 1 . .
H H21 0.4517 0.8011 0.3535 0.012 Uiso calc R 1 . .
O O21 0.27321(12) 0.79143(7) 0.40507(5) 0.0130(2) Uani d . 1 . .
C C22 0.37895(16) 0.91475(9) 0.37330(7) 0.0097(3) Uani d . 1 . .
H H22 0.4741 0.9411 0.3626 0.012 Uiso calc R 1 . .
O O22 0.31453(13) 0.95299(7) 0.42371(5) 0.0125(2) Uani d . 1 . .
C C23 0.26528(16) 0.92370(9) 0.32343(7) 0.0100(3) Uani d . 1 . .
H H23 0.1658 0.9056 0.3372 0.012 Uiso calc R 1 . .
O O23 0.25714(14) 1.00715(7) 0.31134(5) 0.0136(2) Uani d . 1 . .
C C24 0.30638(16) 0.87809(9) 0.26775(7) 0.0094(3) Uani d . 1 . .
H H24 0.3106 0.8212 0.2767 0.011 Uiso calc R 1 . .
O O24 0.45210(12) 0.90377(7) 0.24678(5) 0.0156(2) Uani d . 1 . .
C C25 0.19041(16) 0.89229(9) 0.21883(7) 0.0093(3) Uani d . 1 . .
H H25 0.2031 0.9461 0.2032 0.011 Uiso calc R 1 . .
O O25 0.03936(11) 0.88392(7) 0.24267(5) 0.0117(2) Uani d . 1 . .
C C26 0.20396(17) 0.83301(9) 0.16940(7) 0.0140(3) Uani d . 1 . .
H H26A 0.301 0.8389 0.1498 0.017 Uiso calc R 1 . .
H H26B 0.1968 0.7794 0.1847 0.017 Uiso calc R 1 . .
O O26 0.08309(13) 0.84798(7) 0.12910(5) 0.0176(3) Uani d . 1 . .
S S3 0.54392(4) 0.82111(2) 0.448640(17) 0.01092(8) Uani d . 1 . .
O O27 0.45870(12) 0.83333(6) 0.50307(5) 0.0156(2) Uani d . 1 . .
O O28 0.65285(11) 0.88547(7) 0.43851(5) 0.0175(3) Uani d . 1 . .
O O29 0.61220(12) 0.74280(6) 0.44472(5) 0.0186(3) Uani d . 1 . .
O O33 -0.06144(15) 0.83394(8) 0.46595(7) 0.0323(4) Uani d . 1 . .
H H1O 0.234(2) 0.4124(14) 0.3846(10) 0.041(7) Uiso d . 1 . .
H H2O 0.3615(19) 0.6249(10) 0.4451(8) 0.015(5) Uiso d . 1 . .
H H3O 0.172(2) 0.6912(11) 0.3051(8) 0.023(5) Uiso d . 1 . .
H H4O 0.497(2) 0.5334(12) 0.2423(9) 0.031(6) Uiso d . 1 . .
H H5O -0.011(3) 0.5613(14) 0.2642(10) 0.050(8) Uiso d . 1 . .
H H6O 0.099(2) 0.5188(12) 0.0927(9) 0.028(6) Uiso d . 1 . .
H H31A -0.148(2) 0.1898(12) 0.4262(9) 0.020(6) Uiso d . 1 . .
H H31B -0.048(3) 0.1479(14) 0.4021(11) 0.056(8) Uiso d . 1 . .
H H11O 0.240(2) 0.0802(14) 0.3868(10) 0.045(7) Uiso d . 1 . .
H H12O 0.357(2) 0.3131(12) 0.4310(9) 0.028(6) Uiso d . 1 . .
H H13O 0.161(2) 0.3537(11) 0.3003(8) 0.018(5) Uiso d . 1 . .
H H14O 0.484(2) 0.1952(13) 0.2408(9) 0.030(6) Uiso d . 1 . .
H H15O 0.002(2) 0.2767(12) 0.2307(8) 0.023(6) Uiso d . 1 . .
H H16O 0.136(2) 0.0694(12) 0.1511(10) 0.031(7) Uiso d . 1 . .
H H32A -0.078(2) 0.4475(12) 0.4088(9) 0.036(6) Uiso d . 1 . .
H H32B -0.171(2) 0.5006(9) 0.4305(8) 0.005(5) Uiso d . 1 . .
H H21O 0.273(2) 0.7427(13) 0.3984(9) 0.031(6) Uiso d . 1 . .
H H22O 0.375(2) 0.9831(11) 0.4333(8) 0.020(6) Uiso d . 1 . .
H H23O 0.170(2) 1.0184(12) 0.3015(10) 0.037(7) Uiso d . 1 . .
H H24O 0.503(2) 0.8676(12) 0.2473(9) 0.024(6) Uiso d . 1 . .
H H25O 0.013(2) 0.9270(11) 0.2492(9) 0.017(5) Uiso d . 1 . .
H H26O 0.078(3) 0.8135(13) 0.1074(10) 0.050(8) Uiso d . 1 . .
H H33A -0.073(2) 0.7851(12) 0.4627(9) 0.028(6) Uiso d . 1 . .
H H33B -0.130(3) 0.8490(14) 0.4458(12) 0.060(9) Uiso d . 1 . .
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
Na1 0.0146(3) 0.0141(3) 0.0116(3) -0.0019(2) 0.0030(2) -0.0002(3)
C1 0.0093(7) 0.0095(7) 0.0079(8) 0.0004(5) -0.0027(6) 0.0001(6)
O1 0.0106(5) 0.0085(5) 0.0131(6) -0.0017(4) -0.0014(4) -0.0009(5)
C2 0.0109(7) 0.0089(7) 0.0075(8) 0.0001(5) -0.0008(6) -0.0011(6)
O2 0.0163(6) 0.0113(6) 0.0086(6) 0.0035(4) -0.0051(5) -0.0047(4)
C3 0.0092(6) 0.0076(7) 0.0101(8) 0.0004(5) -0.0008(6) 0.0003(6)
O3 0.0143(5) 0.0065(5) 0.0167(6) 0.0021(5) -0.0058(5) 0.0003(5)
C4 0.0088(6) 0.0075(7) 0.0103(8) -0.0001(5) 0.0007(5) 0.0006(6)
O4 0.0082(5) 0.0168(6) 0.0184(6) 0.0011(5) 0.0028(5) -0.0010(5)
C5 0.0082(6) 0.0089(7) 0.0085(8) -0.0008(6) 0.0011(6) 0.0009(6)
O5 0.0089(5) 0.0150(5) 0.0096(6) -0.0028(4) 0.0019(4) -0.0036(5)
C6 0.0146(8) 0.0153(8) 0.0092(8) 0.0012(6) -0.0001(6) 0.0002(6)
O6 0.0208(6) 0.0286(7) 0.0064(6) 0.0041(5) -0.0028(5) -0.0042(6)
S1 0.00888(16) 0.00855(16) 0.00793(18) 0.00076(13) -0.00175(15) 0.00017(15)
O7 0.0145(5) 0.0194(6) 0.0085(6) 0.0036(4) 0.0002(5) 0.0009(5)
O8 0.0108(5) 0.0141(5) 0.0136(6) -0.0004(4) -0.0026(5) -0.0014(5)
O9 0.0169(5) 0.0096(5) 0.0136(6) 0.0016(4) -0.0055(5) 0.0008(5)
O31 0.0137(6) 0.0186(7) 0.0224(7) 0.0022(5) 0.0010(5) -0.0006(5)
Na2 0.0138(3) 0.0165(3) 0.0122(3) -0.0020(3) 0.0009(3) 0.0005(3)
C11 0.0094(6) 0.0094(8) 0.0068(7) 0.0010(5) -0.0014(6) -0.0004(6)
O11 0.0111(5) 0.0088(6) 0.0151(6) -0.0023(4) -0.0003(4) -0.0020(5)
C12 0.0089(7) 0.0091(7) 0.0116(8) -0.0006(5) -0.0013(6) -0.0020(6)
O12 0.0137(6) 0.0117(6) 0.0134(6) 0.0010(4) -0.0023(4) -0.0062(5)
C13 0.0086(6) 0.0075(7) 0.0107(8) 0.0002(5) -0.0008(6) -0.0003(6)
O13 0.0139(6) 0.0077(6) 0.0223(7) 0.0021(5) -0.0075(5) 0.0007(5)
C14 0.0082(6) 0.0076(7) 0.0133(8) -0.0014(5) 0.0015(6) 0.0005(6)
O14 0.0081(5) 0.0169(6) 0.0199(7) 0.0008(5) 0.0025(5) 0.0009(5)
C15 0.0102(7) 0.0109(7) 0.0110(8) -0.0010(6) 0.0003(6) 0.0025(6)
O15 0.0082(5) 0.0133(6) 0.0207(6) 0.0011(4) -0.0031(5) -0.0048(5)
C16 0.0156(7) 0.0149(8) 0.0091(8) -0.0027(6) 0.0008(6) 0.0029(7)
O16 0.0229(6) 0.0110(6) 0.0120(6) -0.0034(5) 0.0055(5) -0.0026(5)
S2 0.01007(16) 0.00945(16) 0.00987(19) 0.00082(13) -0.00216(16) -0.00123(16)
O17 0.0206(6) 0.0279(7) 0.0086(6) 0.0064(5) -0.0010(5) -0.0031(5)
O18 0.0131(5) 0.0137(6) 0.0221(7) -0.0024(4) -0.0055(5) 0.0000(5)
O19 0.0141(5) 0.0113(5) 0.0149(6) 0.0011(4) -0.0042(5) 0.0014(5)
O32 0.0116(6) 0.0181(6) 0.0174(7) 0.0014(5) 0.0025(5) 0.0010(5)
Na3 0.0128(3) 0.0131(3) 0.0162(4) -0.0009(2) 0.0038(3) -0.0015(3)
C21 0.0110(7) 0.0105(7) 0.0094(8) 0.0020(6) -0.0017(6) -0.0008(6)
O21 0.0134(5) 0.0083(6) 0.0172(6) -0.0023(4) -0.0010(5) -0.0011(5)
C22 0.0103(7) 0.0093(7) 0.0097(8) 0.0004(6) -0.0008(6) -0.0013(6)
O22 0.0144(5) 0.0106(6) 0.0124(6) -0.0003(5) -0.0011(5) -0.0059(5)
C23 0.0111(7) 0.0068(7) 0.0121(8) 0.0000(5) -0.0017(6) -0.0001(6)
O23 0.0158(6) 0.0078(5) 0.0172(7) 0.0020(4) -0.0090(5) -0.0013(5)
C24 0.0088(6) 0.0070(7) 0.0122(8) 0.0007(6) 0.0001(6) 0.0002(6)
O24 0.0083(5) 0.0176(6) 0.0208(7) 0.0008(5) 0.0023(5) -0.0004(5)
C25 0.0084(6) 0.0083(7) 0.0112(8) -0.0014(6) 0.0004(6) 0.0005(6)
O25 0.0087(5) 0.0105(6) 0.0160(6) -0.0007(4) -0.0002(4) -0.0021(5)
C26 0.0158(7) 0.0147(8) 0.0115(8) 0.0018(6) -0.0016(6) -0.0016(6)
O26 0.0220(6) 0.0181(6) 0.0127(6) 0.0012(5) -0.0083(5) -0.0061(5)
S3 0.01138(16) 0.01143(17) 0.00994(19) 0.00368(14) -0.00212(15) -0.00099(16)
O27 0.0182(5) 0.0174(6) 0.0112(6) 0.0044(5) -0.0012(5) -0.0022(5)
O28 0.0118(5) 0.0207(6) 0.0200(7) -0.0007(4) -0.0050(4) 0.0019(5)
O29 0.0243(6) 0.0182(6) 0.0133(6) 0.0117(5) -0.0026(5) 0.0001(5)
O33 0.0161(6) 0.0170(7) 0.0638(11) -0.0002(5) -0.0121(7) 0.0021(7)
_geom_special_details
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell s.u.'s are taken into
account individually in the estimation of s.u.'s in distances, angles and
torsion angles; correlations between s.u.'s in cell parameters are only used
when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
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
Na1 O31 . 2.3524(14) ?
Na1 O9 4_456 2.3577(12) ?
Na1 O17 . 2.4017(12) ?
Na1 O18 4_456 2.4031(13) ?
Na1 O11 . 2.4570(14) ?
Na1 O12 . 2.4958(13) ?
Na1 C11 . 3.1258(16) ?
Na1 S2 4_456 3.2410(7) ?
Na1 S2 . 3.3303(7) ?
Na1 H31B . 2.58(2) ?
C1 O1 . 1.4083(18) ?
C1 C2 . 1.525(2) ?
C1 S1 . 1.8172(15) ?
C1 Na2 . 3.1275(17) ?
C1 H1 . 0.98 ?
O1 Na2 . 2.4325(13) ?
O1 H1O . 0.81(2) ?
C2 O2 . 1.4335(18) ?
C2 C3 . 1.527(2) ?
C2 H2 . 0.98 ?
O2 Na2 . 2.5483(13) ?
O2 H2O . 0.770(17) ?
C3 O3 . 1.4311(18) ?
C3 C4 . 1.527(2) ?
C3 H3 . 0.98 ?
O3 H3O . 0.813(19) ?
C4 O4 . 1.4336(17) ?
C4 C5 . 1.540(2) ?
C4 H4 . 0.98 ?
O4 H4O . 0.84(2) ?
C5 O5 . 1.4386(17) ?
C5 C6 . 1.506(2) ?
C5 H5 . 0.98 ?
O5 H5O . 0.79(2) ?
C6 O6 . 1.4290(19) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
O6 H6O . 0.76(2) ?
S1 O7 . 1.4484(12) ?
S1 O8 . 1.4595(10) ?
S1 O9 . 1.4608(10) ?
S1 Na2 . 3.3760(7) ?
O7 Na2 . 2.4452(12) ?
O8 Na3 4_566 2.3669(12) ?
O9 Na1 4_556 2.3577(12) ?
O31 H31A . 0.700(19) ?
O31 H31B . 0.83(2) ?
Na2 O32 . 2.3812(14) ?
Na2 O19 4_456 2.3857(12) ?
Na2 O28 4_466 2.4239(13) ?
Na2 O27 4_466 2.7802(12) ?
Na2 S3 4_466 3.1271(7) ?
C11 O11 . 1.4103(17) ?
C11 C12 . 1.522(2) ?
C11 S2 . 1.8183(15) ?
C11 H11 . 0.98 ?
O11 H11O . 0.80(2) ?
C12 O12 . 1.4363(18) ?
C12 C13 . 1.532(2) ?
C12 H12 . 0.98 ?
O12 H12O . 0.81(2) ?
C13 O13 . 1.4351(18) ?
C13 C14 . 1.524(2) ?
C13 H13 . 0.98 ?
O13 H13O . 0.768(18) ?
C14 O14 . 1.4379(17) ?
C14 C15 . 1.540(2) ?
C14 H14 . 0.98 ?
O14 H14O . 0.77(2) ?
C15 O15 . 1.4406(18) ?
C15 C16 . 1.510(2) ?
C15 H15 . 0.98 ?
O15 H15O . 0.805(19) ?
C16 O16 . 1.4275(18) ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
O16 H16O . 0.74(2) ?
S2 O17 . 1.4479(11) ?
S2 O18 . 1.4591(11) ?
S2 O19 . 1.4640(10) ?
S2 Na1 4_556 3.2410(7) ?
O18 Na1 4_556 2.4031(13) ?
O19 Na2 4_556 2.3857(12) ?
O32 H32A . 0.89(2) ?
O32 H32B . 0.741(18) ?
Na3 O33 . 2.2778(14) ?
Na3 O8 4_466 2.3669(12) ?
Na3 O21 . 2.3824(13) ?
Na3 O29 4_466 2.3955(12) ?
Na3 O22 . 2.4329(13) ?
Na3 O27 . 2.4874(12) ?
Na3 C21 . 3.0959(16) ?
Na3 S3 . 3.3744(7) ?
Na3 H33A . 2.678(19) ?
C21 O21 . 1.4106(17) ?
C21 C22 . 1.523(2) ?
C21 S3 . 1.8166(14) ?
C21 H21 . 0.98 ?
O21 H21O . 0.84(2) ?
C22 O22 . 1.4319(18) ?
C22 C23 . 1.521(2) ?
C22 H22 . 0.98 ?
O22 H22O . 0.765(18) ?
C23 O23 . 1.4339(17) ?
C23 C24 . 1.524(2) ?
C23 H23 . 0.98 ?
O23 H23O . 0.83(2) ?
C24 O24 . 1.4374(17) ?
C24 C25 . 1.530(2) ?
C24 H24 . 0.98 ?
O24 H24O . 0.76(2) ?
C25 O25 . 1.4449(17) ?
C25 C26 . 1.508(2) ?
C25 H25 . 0.98 ?
O25 H25O . 0.777(19) ?
C26 O26 . 1.4280(19) ?
C26 H26A . 0.97 ?
C26 H26B . 0.97 ?
O26 H26O . 0.76(2) ?
S3 O29 . 1.4526(11) ?
S3 O27 . 1.4621(11) ?
S3 O28 . 1.4666(11) ?
S3 Na2 4_566 3.1271(7) ?
O27 Na2 4_566 2.7802(12) ?
O28 Na2 4_566 2.4239(13) ?
O29 Na3 4_566 2.3955(12) ?
O33 H33A . 0.833(19) ?
O33 H33B . 0.80(3) ?
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
O31 Na1 O9 . 4_456 92.30(5) ?
O31 Na1 O17 . . 147.47(5) ?
O9 Na1 O17 4_456 . 97.93(4) ?
O31 Na1 O18 . 4_456 117.27(5) ?
O9 Na1 O18 4_456 4_456 87.29(4) ?
O17 Na1 O18 . 4_456 94.09(4) ?
O31 Na1 O11 . . 75.30(4) ?
O9 Na1 O11 4_456 . 107.86(4) ?
O17 Na1 O11 . . 72.17(4) ?
O18 Na1 O11 4_456 . 160.51(4) ?
O31 Na1 O12 . . 95.18(5) ?
O9 Na1 O12 4_456 . 171.33(5) ?
O17 Na1 O12 . . 73.40(4) ?
O18 Na1 O12 4_456 . 93.14(4) ?
O11 Na1 O12 . . 70.02(4) ?
O31 Na1 C11 . . 94.06(5) ?
O9 Na1 C11 4_456 . 125.53(4) ?
O17 Na1 C11 . . 55.10(4) ?
O18 Na1 C11 4_456 . 134.63(4) ?
O11 Na1 C11 . . 25.89(4) ?
O12 Na1 C11 . . 49.59(4) ?
O31 Na1 S2 . 4_456 92.86(4) ?
O9 Na1 S2 4_456 4_456 92.08(3) ?
O17 Na1 S2 . 4_456 117.38(4) ?
O18 Na1 S2 4_456 4_456 24.72(3) ?
O11 Na1 S2 . 4_456 156.93(4) ?
O12 Na1 S2 . 4_456 91.90(3) ?
C11 Na1 S2 . 4_456 141.33(3) ?
O31 Na1 S2 . . 125.47(4) ?
O9 Na1 S2 4_456 . 110.06(3) ?
O17 Na1 S2 . . 22.65(3) ?
O18 Na1 S2 4_456 . 113.01(3) ?
O11 Na1 S2 . . 50.87(3) ?
O12 Na1 S2 . . 61.86(3) ?
C11 Na1 S2 . . 32.52(3) ?
S2 Na1 S2 4_456 . 133.06(2) ?
O31 Na1 H31B . . 18.6(6) ?
O9 Na1 H31B 4_456 . 88.4(5) ?
O17 Na1 H31B . . 130.7(6) ?
O18 Na1 H31B 4_456 . 135.2(6) ?
O11 Na1 H31B . . 59.5(6) ?
O12 Na1 H31B . . 97.3(5) ?
C11 Na1 H31B . . 81.6(6) ?
S2 Na1 H31B 4_456 . 111.1(6) ?
S2 Na1 H31B . . 110.4(6) ?
O1 C1 C2 . . 108.85(12) ?
O1 C1 S1 . . 107.98(10) ?
C2 C1 S1 . . 112.08(10) ?
O1 C1 Na2 . . 48.41(7) ?
C2 C1 Na2 . . 83.02(9) ?
S1 C1 Na2 . . 81.47(6) ?
O1 C1 H1 . . 109.3 ?
C2 C1 H1 . . 109.3 ?
S1 C1 H1 . . 109.3 ?
Na2 C1 H1 . . 157.7 ?
C1 O1 Na2 . . 105.93(9) ?
C1 O1 H1O . . 109.7(15) ?
Na2 O1 H1O . . 132.2(15) ?
O2 C2 C1 . . 111.00(13) ?
O2 C2 C3 . . 104.85(12) ?
C1 C2 C3 . . 111.04(12) ?
O2 C2 H2 . . 109.9 ?
C1 C2 H2 . . 109.9 ?
C3 C2 H2 . . 109.9 ?
C2 O2 Na2 . . 109.17(8) ?
C2 O2 H2O . . 104.4(13) ?
Na2 O2 H2O . . 99.8(14) ?
O3 C3 C2 . . 106.65(12) ?
O3 C3 C4 . . 109.67(12) ?
C2 C3 C4 . . 115.14(12) ?
O3 C3 H3 . . 108.4 ?
C2 C3 H3 . . 108.4 ?
C4 C3 H3 . . 108.4 ?
C3 O3 H3O . . 107.4(13) ?
O4 C4 C3 . . 109.37(12) ?
O4 C4 C5 . . 109.38(12) ?
C3 C4 C5 . . 110.95(12) ?
O4 C4 H4 . . 109 ?
C3 C4 H4 . . 109 ?
C5 C4 H4 . . 109 ?
C4 O4 H4O . . 108.6(14) ?
O5 C5 C6 . . 106.02(12) ?
O5 C5 C4 . . 109.30(12) ?
C6 C5 C4 . . 113.00(12) ?
O5 C5 H5 . . 109.5 ?
C6 C5 H5 . . 109.5 ?
C4 C5 H5 . . 109.5 ?
C5 O5 H5O . . 118.7(18) ?
O6 C6 C5 . . 107.26(12) ?
O6 C6 H6A . . 110.3 ?
C5 C6 H6A . . 110.3 ?
O6 C6 H6B . . 110.3 ?
C5 C6 H6B . . 110.3 ?
H6A C6 H6B . . 108.5 ?
C6 O6 H6O . . 111.3(16) ?
O7 S1 O8 . . 113.15(7) ?
O7 S1 O9 . . 113.05(7) ?
O8 S1 O9 . . 112.85(6) ?
O7 S1 C1 . . 106.11(7) ?
O8 S1 C1 . . 105.79(7) ?
O9 S1 C1 . . 105.02(7) ?
O7 S1 Na2 . . 39.78(5) ?
O8 S1 Na2 . . 125.31(5) ?
O9 S1 Na2 . . 121.54(4) ?
C1 S1 Na2 . . 66.37(5) ?
S1 O7 Na2 . . 117.95(7) ?
S1 O8 Na3 . 4_566 133.20(7) ?
S1 O9 Na1 . 4_556 134.70(7) ?
Na1 O31 H31A . . 124.0(17) ?
Na1 O31 H31B . . 96.7(17) ?
H31A O31 H31B . . 110(2) ?
O32 Na2 O19 . 4_456 90.30(5) ?
O32 Na2 O28 . 4_466 131.93(5) ?
O19 Na2 O28 4_456 4_466 83.62(4) ?
O32 Na2 O1 . . 77.37(4) ?
O19 Na2 O1 4_456 . 111.11(4) ?
O28 Na2 O1 4_466 . 148.51(4) ?
O32 Na2 O7 . . 145.58(5) ?
O19 Na2 O7 4_456 . 88.56(4) ?
O28 Na2 O7 4_466 . 82.09(4) ?
O1 Na2 O7 . . 71.05(4) ?
O32 Na2 O2 . . 109.30(5) ?
O19 Na2 O2 4_456 . 159.82(5) ?
O28 Na2 O2 4_466 . 86.53(4) ?
O1 Na2 O2 . . 70.22(4) ?
O7 Na2 O2 . . 72.63(4) ?
O32 Na2 O27 . 4_466 81.71(4) ?
O19 Na2 O27 4_456 4_466 105.82(4) ?
O28 Na2 O27 4_466 4_466 54.91(4) ?
O1 Na2 O27 . 4_466 137.24(4) ?
O7 Na2 O27 . 4_466 131.45(4) ?
O2 Na2 O27 . 4_466 82.44(4) ?
O32 Na2 S3 . 4_466 107.62(4) ?
O19 Na2 S3 4_456 4_466 95.18(3) ?
O28 Na2 S3 4_466 4_466 27.03(3) ?
O1 Na2 S3 . 4_466 153.37(4) ?
O7 Na2 S3 . 4_466 106.74(3) ?
O2 Na2 S3 . 4_466 83.68(3) ?
O27 Na2 S3 4_466 4_466 27.87(2) ?
O32 Na2 C1 . . 99.46(5) ?
O19 Na2 C1 4_456 . 124.12(4) ?
O28 Na2 C1 4_466 . 123.19(4) ?
O1 Na2 C1 . . 25.66(4) ?
O7 Na2 C1 . . 54.42(4) ?
O2 Na2 C1 . . 49.61(4) ?
O27 Na2 C1 4_466 . 129.96(4) ?
S3 Na2 C1 4_466 . 131.89(3) ?
O32 Na2 S1 . . 127.73(4) ?
O19 Na2 S1 4_456 . 103.72(3) ?
O28 Na2 S1 4_466 . 99.89(3) ?
O1 Na2 S1 . . 50.49(3) ?
O7 Na2 S1 . . 22.27(3) ?
O2 Na2 S1 . . 60.73(3) ?
O27 Na2 S1 4_466 . 137.71(3) ?
S3 Na2 S1 4_466 . 120.50(2) ?
C1 Na2 S1 . . 32.16(3) ?
O11 C11 C12 . . 109.48(11) ?
O11 C11 S2 . . 107.06(10) ?
C12 C11 S2 . . 112.14(10) ?
O11 C11 Na1 . . 49.53(7) ?
C12 C11 Na1 . . 83.05(8) ?
S2 C11 Na1 . . 79.94(5) ?
O11 C11 H11 . . 109.4 ?
C12 C11 H11 . . 109.4 ?
S2 C11 H11 . . 109.4 ?
Na1 C11 H11 . . 158.8 ?
C11 O11 Na1 . . 104.58(9) ?
C11 O11 H11O . . 105.5(16) ?
Na1 O11 H11O . . 137.9(17) ?
O12 C12 C11 . . 110.16(12) ?
O12 C12 C13 . . 105.85(11) ?
C11 C12 C13 . . 112.61(12) ?
O12 C12 H12 . . 109.4 ?
C11 C12 H12 . . 109.4 ?
C13 C12 H12 . . 109.4 ?
C12 O12 Na1 . . 111.64(8) ?
C12 O12 H12O . . 105.7(14) ?
Na1 O12 H12O . . 116.0(14) ?
O13 C13 C14 . . 109.46(12) ?
O13 C13 C12 . . 105.62(12) ?
C14 C13 C12 . . 114.68(12) ?
O13 C13 H13 . . 109 ?
C14 C13 H13 . . 109 ?
C12 C13 H13 . . 109 ?
C13 O13 H13O . . 106.6(14) ?
O14 C14 C13 . . 109.43(12) ?
O14 C14 C15 . . 106.83(12) ?
C13 C14 C15 . . 112.08(12) ?
O14 C14 H14 . . 109.5 ?
C13 C14 H14 . . 109.5 ?
C15 C14 H14 . . 109.5 ?
C14 O14 H14O . . 107.3(15) ?
O15 C15 C16 . . 107.50(12) ?
O15 C15 C14 . . 111.01(13) ?
C16 C15 C14 . . 113.51(13) ?
O15 C15 H15 . . 108.2 ?
C16 C15 H15 . . 108.2 ?
C14 C15 H15 . . 108.2 ?
C15 O15 H15O . . 105.4(13) ?
O16 C16 C15 . . 109.55(13) ?
O16 C16 H16A . . 109.8 ?
C15 C16 H16A . . 109.8 ?
O16 C16 H16B . . 109.8 ?
C15 C16 H16B . . 109.8 ?
H16A C16 H16B . . 108.2 ?
C16 O16 H16O . . 108.1(17) ?
O17 S2 O18 . . 112.27(7) ?
O17 S2 O19 . . 113.09(7) ?
O18 S2 O19 . . 112.94(6) ?
O17 S2 C11 . . 107.07(6) ?
O18 S2 C11 . . 106.19(7) ?
O19 S2 C11 . . 104.54(7) ?
O17 S2 Na1 . 4_556 68.83(5) ?
O18 S2 Na1 . 4_556 43.52(5) ?
O19 S2 Na1 . 4_556 130.66(5) ?
C11 S2 Na1 . 4_556 122.49(5) ?
O17 S2 Na1 . . 39.71(5) ?
O18 S2 Na1 . . 127.05(5) ?
O19 S2 Na1 . . 119.56(4) ?
C11 S2 Na1 . . 67.54(5) ?
Na1 S2 Na1 4_556 . 93.415(13) ?
S2 O17 Na1 . . 117.64(6) ?
S2 O18 Na1 . 4_556 111.76(6) ?
S2 O19 Na2 . 4_556 135.63(7) ?
Na2 O32 H32A . . 101.7(13) ?
Na2 O32 H32B . . 119.5(13) ?
H32A O32 H32B . . 105.9(18) ?
O33 Na3 O8 . 4_466 92.29(5) ?
O33 Na3 O21 . . 91.45(5) ?
O8 Na3 O21 4_466 . 157.31(5) ?
O33 Na3 O29 . 4_466 75.20(5) ?
O8 Na3 O29 4_466 4_466 99.47(4) ?
O21 Na3 O29 . 4_466 103.12(5) ?
O33 Na3 O22 . . 115.83(6) ?
O8 Na3 O22 4_466 . 87.82(4) ?
O21 Na3 O22 . . 70.45(4) ?
O29 Na3 O22 4_466 . 166.73(5) ?
O33 Na3 O27 . . 156.36(5) ?
O8 Na3 O27 4_466 . 109.72(4) ?
O21 Na3 O27 . . 71.67(4) ?
O29 Na3 O27 4_466 . 92.24(4) ?
O22 Na3 O27 . . 74.80(4) ?
O33 Na3 C21 . . 113.71(5) ?
O8 Na3 C21 4_466 . 136.36(4) ?
O21 Na3 C21 . . 25.89(4) ?
O29 Na3 C21 4_466 . 120.16(4) ?
O22 Na3 C21 . . 49.86(4) ?
O27 Na3 C21 . . 55.38(4) ?
O33 Na3 S3 . . 142.11(5) ?
O8 Na3 S3 4_466 . 123.93(3) ?
O21 Na3 S3 . . 50.94(3) ?
O29 Na3 S3 4_466 . 105.82(3) ?
O22 Na3 S3 . . 61.01(3) ?
O27 Na3 S3 . . 23.14(3) ?
C21 Na3 S3 . . 32.25(3) ?
O33 Na3 H33A . . 17.0(4) ?
O8 Na3 H33A 4_466 . 106.4(4) ?
O21 Na3 H33A . . 81.9(4) ?
O29 Na3 H33A 4_466 . 64.2(4) ?
O22 Na3 H33A . . 124.5(4) ?
O27 Na3 H33A . . 139.6(4) ?
C21 Na3 H33A . . 106.9(4) ?
S3 Na3 H33A . . 129.6(4) ?
O21 C21 C22 . . 108.97(12) ?
O21 C21 S3 . . 108.68(10) ?
C22 C21 S3 . . 110.29(10) ?
O21 C21 Na3 . . 47.52(7) ?
C22 C21 Na3 . . 82.72(8) ?
S3 C21 Na3 . . 82.35(6) ?
O21 C21 H21 . . 109.6 ?
C22 C21 H21 . . 109.6 ?
S3 C21 H21 . . 109.6 ?
Na3 C21 H21 . . 157.1 ?
C21 O21 Na3 . . 106.59(9) ?
C21 O21 H21O . . 112.5(14) ?
Na3 O21 H21O . . 129.3(14) ?
O22 C22 C23 . . 106.87(12) ?
O22 C22 C21 . . 109.05(12) ?
C23 C22 C21 . . 112.26(12) ?
O22 C22 H22 . . 109.5 ?
C23 C22 H22 . . 109.5 ?
C21 C22 H22 . . 109.5 ?
C22 O22 Na3 . . 113.14(9) ?
C22 O22 H22O . . 104.5(14) ?
Na3 O22 H22O . . 125.0(15) ?
O23 C23 C22 . . 105.85(12) ?
O23 C23 C24 . . 110.29(13) ?
C22 C23 C24 . . 114.34(12) ?
O23 C23 H23 . . 108.7 ?
C22 C23 H23 . . 108.7 ?
C24 C23 H23 . . 108.7 ?
C23 O23 H23O . . 108.9(15) ?
O24 C24 C23 . . 109.66(12) ?
O24 C24 C25 . . 108.04(12) ?
C23 C24 C25 . . 111.46(12) ?
O24 C24 H24 . . 109.2 ?
C23 C24 H24 . . 109.2 ?
C25 C24 H24 . . 109.2 ?
C24 O24 H24O . . 106.5(15) ?
O25 C25 C26 . . 106.73(12) ?
O25 C25 C24 . . 109.19(12) ?
C26 C25 C24 . . 112.65(12) ?
O25 C25 H25 . . 109.4 ?
C26 C25 H25 . . 109.4 ?
C24 C25 H25 . . 109.4 ?
C25 O25 H25O . . 105.1(14) ?
O26 C26 C25 . . 107.57(12) ?
O26 C26 H26A . . 110.2 ?
C25 C26 H26A . . 110.2 ?
O26 C26 H26B . . 110.2 ?
C25 C26 H26B . . 110.2 ?
H26A C26 H26B . . 108.5 ?
C26 O26 H26O . . 108.7(18) ?
O29 S3 O27 . . 113.12(7) ?
O29 S3 O28 . . 112.95(7) ?
O27 S3 O28 . . 111.44(7) ?
O29 S3 C21 . . 106.35(7) ?
O27 S3 C21 . . 107.35(7) ?
O28 S3 C21 . . 104.98(7) ?
O29 S3 Na2 . 4_566 133.17(5) ?
O27 S3 Na2 . 4_566 62.75(5) ?
O28 S3 Na2 . 4_566 48.70(5) ?
C21 S3 Na2 . 4_566 119.59(5) ?
O29 S3 Na3 . . 126.14(5) ?
O27 S3 Na3 . . 41.97(4) ?
O28 S3 Na3 . . 120.66(5) ?
C21 S3 Na3 . . 65.41(5) ?
Na2 S3 Na3 4_566 . 83.765(17) ?
S3 O27 Na3 . . 114.89(6) ?
S3 O27 Na2 . 4_566 89.38(5) ?
Na3 O27 Na2 . 4_566 111.00(4) ?
S3 O28 Na2 . 4_566 104.27(6) ?
S3 O29 Na3 . 4_566 137.50(7) ?
Na3 O33 H33A . . 109.9(13) ?
Na3 O33 H33B . . 142.1(18) ?
H33A O33 H33B . . 100(2) ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 O1 Na2 . . . . -61.66(12) ?
S1 C1 O1 Na2 . . . . 60.24(9) ?
O1 C1 C2 O2 . . . . 63.89(15) ?
S1 C1 C2 O2 . . . . -55.48(14) ?
Na2 C1 C2 O2 . . . . 22.35(10) ?
O1 C1 C2 C3 . . . . -52.32(16) ?
S1 C1 C2 C3 . . . . -171.69(10) ?
Na2 C1 C2 C3 . . . . -93.86(11) ?
C1 C2 O2 Na2 . . . . -29.37(13) ?
C3 C2 O2 Na2 . . . . 90.61(11) ?
O2 C2 C3 O3 . . . . 64.02(14) ?
C1 C2 C3 O3 . . . . -176.03(12) ?
O2 C2 C3 C4 . . . . -174.09(12) ?
C1 C2 C3 C4 . . . . -54.14(17) ?
O3 C3 C4 O4 . . . . 57.66(15) ?
C2 C3 C4 O4 . . . . -62.60(16) ?
O3 C3 C4 C5 . . . . -63.10(15) ?
C2 C3 C4 C5 . . . . 176.65(12) ?
O4 C4 C5 O5 . . . . 179.08(12) ?
C3 C4 C5 O5 . . . . -60.17(15) ?
O4 C4 C5 C6 . . . . 61.28(16) ?
C3 C4 C5 C6 . . . . -177.98(12) ?
O5 C5 C6 O6 . . . . 56.17(15) ?
C4 C5 C6 O6 . . . . 175.88(12) ?
O1 C1 S1 O7 . . . . -42.71(11) ?
C2 C1 S1 O7 . . . . 77.17(11) ?
Na2 C1 S1 O7 . . . . -1.68(6) ?
O1 C1 S1 O8 . . . . -163.17(9) ?
C2 C1 S1 O8 . . . . -43.29(12) ?
Na2 C1 S1 O8 . . . . -122.13(5) ?
O1 C1 S1 O9 . . . . 77.25(11) ?
C2 C1 S1 O9 . . . . -162.87(10) ?
Na2 C1 S1 O9 . . . . 118.28(5) ?
O1 C1 S1 Na2 . . . . -41.03(8) ?
C2 C1 S1 Na2 . . . . 78.85(10) ?
O8 S1 O7 Na2 . . . . 117.97(7) ?
O9 S1 O7 Na2 . . . . -112.18(7) ?
C1 S1 O7 Na2 . . . . 2.40(8) ?
O7 S1 O8 Na3 . . . 4_566 -2.09(11) ?
O9 S1 O8 Na3 . . . 4_566 -132.04(8) ?
C1 S1 O8 Na3 . . . 4_566 113.67(9) ?
Na2 S1 O8 Na3 . . . 4_566 41.74(11) ?
O7 S1 O9 Na1 . . . 4_556 -54.52(10) ?
O8 S1 O9 Na1 . . . 4_556 75.48(10) ?
C1 S1 O9 Na1 . . . 4_556 -169.76(8) ?
Na2 S1 O9 Na1 . . . 4_556 -98.56(8) ?
C1 O1 Na2 O32 . . . . 148.82(9) ?
C1 O1 Na2 O19 . . . 4_456 -125.81(8) ?
C1 O1 Na2 O28 . . . 4_466 -12.09(14) ?
C1 O1 Na2 O7 . . . . -45.08(8) ?
C1 O1 Na2 O2 . . . . 32.68(8) ?
C1 O1 Na2 O27 . . . 4_466 86.20(10) ?
C1 O1 Na2 S3 . . . 4_466 44.62(13) ?
C1 O1 Na2 S1 . . . . -35.18(7) ?
S1 O7 Na2 O32 . . . . 45.00(12) ?
S1 O7 Na2 O19 . . . 4_456 133.42(7) ?
S1 O7 Na2 O28 . . . 4_466 -142.81(7) ?
S1 O7 Na2 O1 . . . . 20.50(7) ?
S1 O7 Na2 O2 . . . . -53.99(7) ?
S1 O7 Na2 O27 . . . 4_466 -116.60(7) ?
S1 O7 Na2 S3 . . . 4_466 -131.60(6) ?
S1 O7 Na2 C1 . . . . -1.65(6) ?
C2 O2 Na2 O32 . . . . -68.99(10) ?
C2 O2 Na2 O19 . . . 4_456 96.70(15) ?
C2 O2 Na2 O28 . . . 4_466 157.53(9) ?
C2 O2 Na2 O1 . . . . -0.83(8) ?
C2 O2 Na2 O7 . . . . 74.74(9) ?
C2 O2 Na2 O27 . . . 4_466 -147.42(9) ?
C2 O2 Na2 S3 . . . 4_466 -175.48(9) ?
C2 O2 Na2 C1 . . . . 17.04(8) ?
C2 O2 Na2 S1 . . . . 54.17(8) ?
O1 C1 Na2 O32 . . . . -30.81(9) ?
C2 C1 Na2 O32 . . . . 92.14(8) ?
S1 C1 Na2 O32 . . . . -154.20(5) ?
O1 C1 Na2 O19 . . . 4_456 66.05(10) ?
C2 C1 Na2 O19 . . . 4_456 -171.00(8) ?
S1 C1 Na2 O19 . . . 4_456 -57.34(7) ?
O1 C1 Na2 O28 . . . 4_466 172.48(9) ?
C2 C1 Na2 O28 . . . 4_466 -64.56(9) ?
S1 C1 Na2 O28 . . . 4_466 49.09(7) ?
C2 C1 Na2 O1 . . . . 122.95(13) ?
S1 C1 Na2 O1 . . . . -123.39(11) ?
O1 C1 Na2 O7 . . . . 124.56(10) ?
C2 C1 Na2 O7 . . . . -112.48(9) ?
S1 C1 Na2 O7 . . . . 1.17(4) ?
O1 C1 Na2 O2 . . . . -138.15(10) ?
C2 C1 Na2 O2 . . . . -15.20(7) ?
S1 C1 Na2 O2 . . . . 98.46(6) ?
O1 C1 Na2 O27 . . . 4_466 -117.89(9) ?
C2 C1 Na2 O27 . . . 4_466 5.06(10) ?
S1 C1 Na2 O27 . . . 4_466 118.72(6) ?
O1 C1 Na2 S3 . . . 4_466 -154.98(8) ?
C2 C1 Na2 S3 . . . 4_466 -32.03(10) ?
S1 C1 Na2 S3 . . . 4_466 81.63(6) ?
O1 C1 Na2 S1 . . . . 123.39(11) ?
C2 C1 Na2 S1 . . . . -113.66(10) ?
O7 S1 Na2 O32 . . . . -149.65(9) ?
O8 S1 Na2 O32 . . . . 125.98(7) ?
O9 S1 Na2 O32 . . . . -60.76(8) ?
C1 S1 Na2 O32 . . . . 32.87(7) ?
O7 S1 Na2 O19 . . . 4_456 -48.36(8) ?
O8 S1 Na2 O19 . . . 4_456 -132.74(7) ?
O9 S1 Na2 O19 . . . 4_456 40.52(7) ?
C1 S1 Na2 O19 . . . 4_456 134.16(6) ?
O7 S1 Na2 O28 . . . 4_466 37.42(7) ?
O8 S1 Na2 O28 . . . 4_466 -46.95(7) ?
O9 S1 Na2 O28 . . . 4_466 126.31(6) ?
C1 S1 Na2 O28 . . . 4_466 -140.06(6) ?
O7 S1 Na2 O1 . . . . -154.58(8) ?
O8 S1 Na2 O1 . . . . 121.05(7) ?
O9 S1 Na2 O1 . . . . -65.69(7) ?
C1 S1 Na2 O1 . . . . 27.94(6) ?
O8 S1 Na2 O7 . . . . -84.38(9) ?
O9 S1 Na2 O7 . . . . 88.89(9) ?
C1 S1 Na2 O7 . . . . -177.48(8) ?
O7 S1 Na2 O2 . . . . 117.75(8) ?
O8 S1 Na2 O2 . . . . 33.37(7) ?
O9 S1 Na2 O2 . . . . -153.36(7) ?
C1 S1 Na2 O2 . . . . -59.73(6) ?
O7 S1 Na2 O27 . . . 4_466 84.91(8) ?
O8 S1 Na2 O27 . . . 4_466 0.54(8) ?
O9 S1 Na2 O27 . . . 4_466 173.80(7) ?
C1 S1 Na2 O27 . . . 4_466 -92.56(7) ?
O7 S1 Na2 S3 . . . 4_466 56.22(7) ?
O8 S1 Na2 S3 . . . 4_466 -28.16(7) ?
O9 S1 Na2 S3 . . . 4_466 145.10(6) ?
C1 S1 Na2 S3 . . . 4_466 -121.26(6) ?
O7 S1 Na2 C1 . . . . 177.48(8) ?
O8 S1 Na2 C1 . . . . 93.10(8) ?
O9 S1 Na2 C1 . . . . -93.63(8) ?
O31 Na1 C11 O11 . . . . -43.20(9) ?
O9 Na1 C11 O11 4_456 . . . 52.55(10) ?
O17 Na1 C11 O11 . . . . 125.61(10) ?
O18 Na1 C11 O11 4_456 . . . -178.89(9) ?
O12 Na1 C11 O11 . . . . -136.56(10) ?
S2 Na1 C11 O11 4_456 . . . -142.92(8) ?
S2 Na1 C11 O11 . . . . 122.90(10) ?
O31 Na1 C11 C12 . . . . 79.87(8) ?
O9 Na1 C11 C12 4_456 . . . 175.62(8) ?
O17 Na1 C11 C12 . . . . -111.32(9) ?
O18 Na1 C11 C12 4_456 . . . -55.82(10) ?
O11 Na1 C11 C12 . . . . 123.07(12) ?
O12 Na1 C11 C12 . . . . -13.48(7) ?
S2 Na1 C11 C12 4_456 . . . -19.85(10) ?
S2 Na1 C11 C12 . . . . -114.03(10) ?
O31 Na1 C11 S2 . . . . -166.11(5) ?
O9 Na1 C11 S2 4_456 . . . -70.35(7) ?
O17 Na1 C11 S2 . . . . 2.70(4) ?
O18 Na1 C11 S2 4_456 . . . 58.20(8) ?
O11 Na1 C11 S2 . . . . -122.90(10) ?
O12 Na1 C11 S2 . . . . 100.54(6) ?
S2 Na1 C11 S2 4_456 . . . 94.18(6) ?
C12 C11 O11 Na1 . . . . -61.93(12) ?
S2 C11 O11 Na1 . . . . 59.85(9) ?
O31 Na1 O11 C11 . . . . 135.09(9) ?
O9 Na1 O11 C11 4_456 . . . -137.25(8) ?
O17 Na1 O11 C11 . . . . -44.46(8) ?
O18 Na1 O11 C11 4_456 . . . 2.36(19) ?
O12 Na1 O11 C11 . . . . 33.86(8) ?
S2 Na1 O11 C11 4_456 . . . 74.06(12) ?
S2 Na1 O11 C11 . . . . -35.58(7) ?
O11 C11 C12 O12 . . . . 61.73(15) ?
S2 C11 C12 O12 . . . . -56.95(13) ?
Na1 C11 C12 O12 . . . . 19.19(10) ?
O11 C11 C12 C13 . . . . -56.18(16) ?
S2 C11 C12 C13 . . . . -174.86(10) ?
Na1 C11 C12 C13 . . . . -98.72(11) ?
C11 C12 O12 Na1 . . . . -26.08(13) ?
C13 C12 O12 Na1 . . . . 95.93(11) ?
O31 Na1 O12 C12 . . . . -75.63(9) ?
O9 Na1 O12 C12 4_456 . . . 74.0(3) ?
O17 Na1 O12 C12 . . . . 73.28(9) ?
O18 Na1 O12 C12 4_456 . . . 166.62(9) ?
O11 Na1 O12 C12 . . . . -3.33(9) ?
C11 Na1 O12 C12 . . . . 15.30(8) ?
S2 Na1 O12 C12 4_456 . . . -168.67(8) ?
S2 Na1 O12 C12 . . . . 52.13(8) ?
O12 C12 C13 O13 . . . . 63.56(14) ?
C11 C12 C13 O13 . . . . -176.01(12) ?
O12 C12 C13 C14 . . . . -175.82(12) ?
C11 C12 C13 C14 . . . . -55.40(16) ?
O13 C13 C14 O14 . . . . 61.49(15) ?
C12 C13 C14 O14 . . . . -56.99(16) ?
O13 C13 C14 C15 . . . . -56.83(15) ?
C12 C13 C14 C15 . . . . -175.31(12) ?
O14 C14 C15 O15 . . . . -164.40(12) ?
C13 C14 C15 O15 . . . . -44.55(16) ?
O14 C14 C15 C16 . . . . 74.38(15) ?
C13 C14 C15 C16 . . . . -165.77(12) ?
O15 C15 C16 O16 . . . . -57.27(16) ?
C14 C15 C16 O16 . . . . 65.90(16) ?
O11 C11 S2 O17 . . . . -45.77(11) ?
C12 C11 S2 O17 . . . . 74.33(12) ?
Na1 C11 S2 O17 . . . . -3.85(6) ?
O11 C11 S2 O18 . . . . -165.90(9) ?
C12 C11 S2 O18 . . . . -45.80(12) ?
Na1 C11 S2 O18 . . . . -123.98(5) ?
O11 C11 S2 O19 . . . . 74.46(10) ?
C12 C11 S2 O19 . . . . -165.44(10) ?
Na1 C11 S2 O19 . . . . 116.38(5) ?
O11 C11 S2 Na1 . . . 4_556 -121.15(8) ?
C12 C11 S2 Na1 . . . 4_556 -1.05(13) ?
Na1 C11 S2 Na1 . . . 4_556 -79.23(4) ?
O11 C11 S2 Na1 . . . . -41.92(8) ?
C12 C11 S2 Na1 . . . . 78.18(10) ?
O31 Na1 S2 O17 . . . . -168.66(9) ?
O9 Na1 S2 O17 4_456 . . . -60.44(8) ?
O18 Na1 S2 O17 4_456 . . . 35.31(9) ?
O11 Na1 S2 O17 . . . . -157.56(9) ?
O12 Na1 S2 O17 . . . . 116.13(8) ?
C11 Na1 S2 O17 . . . . 174.23(9) ?
S2 Na1 S2 O17 4_456 . . . 52.77(8) ?
O31 Na1 S2 O18 . . . . 110.89(8) ?
O9 Na1 S2 O18 4_456 . . . -140.89(7) ?
O17 Na1 S2 O18 . . . . -80.45(10) ?
O18 Na1 S2 O18 4_456 . . . -45.14(9) ?
O11 Na1 S2 O18 . . . . 121.99(7) ?
O12 Na1 S2 O18 . . . . 35.68(7) ?
C11 Na1 S2 O18 . . . . 93.79(8) ?
S2 Na1 S2 O18 4_456 . . . -27.68(7) ?
O31 Na1 S2 O19 . . . . -77.36(7) ?
O9 Na1 S2 O19 4_456 . . . 30.86(7) ?
O17 Na1 S2 O19 . . . . 91.31(10) ?
O18 Na1 S2 O19 4_456 . . . 126.62(6) ?
O11 Na1 S2 O19 . . . . -66.26(7) ?
O12 Na1 S2 O19 . . . . -152.56(7) ?
C11 Na1 S2 O19 . . . . -94.46(7) ?
S2 Na1 S2 O19 4_456 . . . 144.08(6) ?
O31 Na1 S2 C11 . . . . 17.10(7) ?
O9 Na1 S2 C11 4_456 . . . 125.32(6) ?
O17 Na1 S2 C11 . . . . -174.23(9) ?
O18 Na1 S2 C11 4_456 . . . -138.92(6) ?
O11 Na1 S2 C11 . . . . 28.20(6) ?
O12 Na1 S2 C11 . . . . -58.10(6) ?
S2 Na1 S2 C11 4_456 . . . -121.46(6) ?
O31 Na1 S2 Na1 . . . 4_556 141.00(5) ?
O9 Na1 S2 Na1 4_456 . . 4_556 -110.78(4) ?
O17 Na1 S2 Na1 . . . 4_556 -50.34(8) ?
O18 Na1 S2 Na1 4_456 . . 4_556 -15.03(3) ?
O11 Na1 S2 Na1 . . . 4_556 152.10(4) ?
O12 Na1 S2 Na1 . . . 4_556 65.79(3) ?
C11 Na1 S2 Na1 . . . 4_556 123.89(5) ?
S2 Na1 S2 Na1 4_456 . . 4_556 2.430(15) ?
O18 S2 O17 Na1 . . . . 121.74(7) ?
O19 S2 O17 Na1 . . . . -109.03(7) ?
C11 S2 O17 Na1 . . . . 5.57(9) ?
Na1 S2 O17 Na1 4_556 . . . 124.50(7) ?
O31 Na1 O17 S2 . . . . 17.32(14) ?
O9 Na1 O17 S2 4_456 . . . 124.41(8) ?
O18 Na1 O17 S2 4_456 . . . -147.76(8) ?
O11 Na1 O17 S2 . . . . 18.12(7) ?
O12 Na1 O17 S2 . . . . -55.70(7) ?
C11 Na1 O17 S2 . . . . -3.78(6) ?
S2 Na1 O17 S2 4_456 . . . -139.07(6) ?
O17 S2 O18 Na1 . . . 4_556 3.74(9) ?
O19 S2 O18 Na1 . . . 4_556 -125.57(7) ?
C11 S2 O18 Na1 . . . 4_556 120.43(7) ?
Na1 S2 O18 Na1 . . . 4_556 46.64(8) ?
O17 S2 O19 Na2 . . . 4_556 -43.70(10) ?
O18 S2 O19 Na2 . . . 4_556 85.18(10) ?
C11 S2 O19 Na2 . . . 4_556 -159.82(8) ?
Na1 S2 O19 Na2 4_556 . . 4_556 37.59(11) ?
Na1 S2 O19 Na2 . . . 4_556 -87.68(8) ?
O33 Na3 C21 O21 . . . . -32.71(10) ?
O8 Na3 C21 O21 4_466 . . . -154.29(9) ?
O29 Na3 C21 O21 4_466 . . . 53.42(10) ?
O22 Na3 C21 O21 . . . . -137.32(10) ?
O27 Na3 C21 O21 . . . . 123.16(10) ?
S3 Na3 C21 O21 . . . . 124.14(11) ?
O33 Na3 C21 C22 . . . . 91.45(9) ?
O8 Na3 C21 C22 4_466 . . . -30.14(10) ?
O21 Na3 C21 C22 . . . . 124.15(12) ?
O29 Na3 C21 C22 4_466 . . . 177.58(8) ?
O22 Na3 C21 C22 . . . . -13.16(7) ?
O27 Na3 C21 C22 . . . . -112.68(9) ?
S3 Na3 C21 C22 . . . . -111.71(10) ?
O33 Na3 C21 S3 . . . . -156.84(6) ?
O8 Na3 C21 S3 4_466 . . . 81.57(8) ?
O21 Na3 C21 S3 . . . . -124.14(11) ?
O29 Na3 C21 S3 4_466 . . . -70.71(6) ?
O22 Na3 C21 S3 . . . . 98.55(6) ?
O27 Na3 C21 S3 . . . . -0.97(4) ?
C22 C21 O21 Na3 . . . . -60.23(12) ?
S3 C21 O21 Na3 . . . . 59.99(10) ?
O33 Na3 O21 C21 . . . . 150.34(9) ?
O8 Na3 O21 C21 4_466 . . . 50.90(16) ?
O29 Na3 O21 C21 4_466 . . . -134.53(9) ?
O22 Na3 O21 C21 . . . . 33.36(8) ?
O27 Na3 O21 C21 . . . . -46.53(8) ?
S3 Na3 O21 C21 . . . . -34.66(7) ?
O21 C21 C22 O22 . . . . 58.43(15) ?
S3 C21 C22 O22 . . . . -60.79(13) ?
Na3 C21 C22 O22 . . . . 18.23(10) ?
O21 C21 C22 C23 . . . . -59.80(16) ?
S3 C21 C22 C23 . . . . -179.02(10) ?
Na3 C21 C22 C23 . . . . -100.00(11) ?
C23 C22 O22 Na3 . . . . 96.13(11) ?
C21 C22 O22 Na3 . . . . -25.44(13) ?
O33 Na3 O22 C22 . . . . -85.00(10) ?
O8 Na3 O22 C22 4_466 . . . -176.49(9) ?
O21 Na3 O22 C22 . . . . -3.17(9) ?
O29 Na3 O22 C22 4_466 . . . 59.7(2) ?
O27 Na3 O22 C22 . . . . 72.39(9) ?
C21 Na3 O22 C22 . . . . 15.14(8) ?
S3 Na3 O22 C22 . . . . 52.24(8) ?
O22 C22 C23 O23 . . . . 65.17(15) ?
C21 C22 C23 O23 . . . . -175.32(12) ?
O22 C22 C23 C24 . . . . -173.24(12) ?
C21 C22 C23 C24 . . . . -53.72(17) ?
O23 C23 C24 O24 . . . . 60.83(15) ?
C22 C23 C24 O24 . . . . -58.29(16) ?
O23 C23 C24 C25 . . . . -58.75(15) ?
C22 C23 C24 C25 . . . . -177.88(12) ?
O24 C24 C25 O25 . . . . -167.35(12) ?
C23 C24 C25 O25 . . . . -46.81(16) ?
O24 C24 C25 C26 . . . . 74.26(15) ?
C23 C24 C25 C26 . . . . -165.20(13) ?
O25 C25 C26 O26 . . . . 55.48(15) ?
C24 C25 C26 O26 . . . . 175.30(12) ?
O21 C21 S3 O29 . . . . 82.67(11) ?
C22 C21 S3 O29 . . . . -157.93(10) ?
Na3 C21 S3 O29 . . . . 122.79(6) ?
O21 C21 S3 O27 . . . . -38.69(11) ?
C22 C21 S3 O27 . . . . 80.71(11) ?
Na3 C21 S3 O27 . . . . 1.43(6) ?
O21 C21 S3 O28 . . . . -157.38(10) ?
C22 C21 S3 O28 . . . . -37.98(12) ?
Na3 C21 S3 O28 . . . . -117.26(5) ?
O21 C21 S3 Na2 . . . 4_566 -106.71(9) ?
C22 C21 S3 Na2 . . . 4_566 12.69(12) ?
Na3 C21 S3 Na2 . . . 4_566 -66.59(5) ?
O21 C21 S3 Na3 . . . . -40.12(8) ?
C22 C21 S3 Na3 . . . . 79.28(10) ?
O33 Na3 S3 O29 . . . . -56.93(10) ?
O8 Na3 S3 O29 4_466 . . . 142.54(7) ?
O21 Na3 S3 O29 . . . . -65.08(7) ?
O29 Na3 S3 O29 4_466 . . . 29.16(9) ?
O22 Na3 S3 O29 . . . . -152.62(7) ?
O27 Na3 S3 O29 . . . . 85.14(9) ?
C21 Na3 S3 O29 . . . . -92.82(8) ?
O33 Na3 S3 O27 . . . . -142.06(10) ?
O8 Na3 S3 O27 4_466 . . . 57.40(8) ?
O21 Na3 S3 O27 . . . . -150.22(8) ?
O29 Na3 S3 O27 4_466 . . . -55.98(7) ?
O22 Na3 S3 O27 . . . . 122.24(7) ?
C21 Na3 S3 O27 . . . . -177.96(9) ?
O33 Na3 S3 O28 . . . . 129.29(9) ?
O8 Na3 S3 O28 4_466 . . . -31.25(8) ?
O21 Na3 S3 O28 . . . . 121.14(7) ?
O29 Na3 S3 O28 4_466 . . . -144.62(6) ?
O22 Na3 S3 O28 . . . . 33.60(7) ?
O27 Na3 S3 O28 . . . . -88.65(9) ?
C21 Na3 S3 O28 . . . . 93.39(8) ?
O33 Na3 S3 C21 . . . . 35.89(9) ?
O8 Na3 S3 C21 4_466 . . . -124.64(7) ?
O21 Na3 S3 C21 . . . . 27.74(6) ?
O29 Na3 S3 C21 4_466 . . . 121.98(6) ?
O22 Na3 S3 C21 . . . . -59.80(6) ?
O27 Na3 S3 C21 . . . . 177.96(9) ?
O33 Na3 S3 Na2 . . . 4_566 162.50(8) ?
O8 Na3 S3 Na2 4_466 . . 4_566 1.97(4) ?
O21 Na3 S3 Na2 . . . 4_566 154.35(4) ?
O29 Na3 S3 Na2 4_466 . . 4_566 -111.41(4) ?
O22 Na3 S3 Na2 . . . 4_566 66.81(4) ?
O27 Na3 S3 Na2 . . . 4_566 -55.43(7) ?
C21 Na3 S3 Na2 . . . 4_566 126.61(5) ?
O29 S3 O27 Na3 . . . . -118.96(7) ?
O28 S3 O27 Na3 . . . . 112.49(7) ?
C21 S3 O27 Na3 . . . . -1.94(8) ?
Na2 S3 O27 Na3 4_566 . . . 112.96(6) ?
O29 S3 O27 Na2 . . . 4_566 128.09(6) ?
O28 S3 O27 Na2 . . . 4_566 -0.46(6) ?
C21 S3 O27 Na2 . . . 4_566 -114.90(6) ?
Na3 S3 O27 Na2 . . . 4_566 -112.96(6) ?
O33 Na3 O27 S3 . . . . 70.30(16) ?
O8 Na3 O27 S3 4_466 . . . -132.05(6) ?
O21 Na3 O27 S3 . . . . 23.97(6) ?
O29 Na3 O27 S3 4_466 . . . 127.06(7) ?
O22 Na3 O27 S3 . . . . -50.05(6) ?
C21 Na3 O27 S3 . . . . 1.32(6) ?
O33 Na3 O27 Na2 . . . 4_566 169.81(13) ?
O8 Na3 O27 Na2 4_466 . . 4_566 -32.54(6) ?
O21 Na3 O27 Na2 . . . 4_566 123.48(5) ?
O29 Na3 O27 Na2 4_466 . . 4_566 -133.43(5) ?
O22 Na3 O27 Na2 . . . 4_566 49.46(5) ?
C21 Na3 O27 Na2 . . . 4_566 100.83(6) ?
S3 Na3 O27 Na2 . . . 4_566 99.51(8) ?
O29 S3 O28 Na2 . . . 4_566 -128.10(6) ?
O27 S3 O28 Na2 . . . 4_566 0.55(8) ?
C21 S3 O28 Na2 . . . 4_566 116.45(6) ?
Na3 S3 O28 Na2 . . . 4_566 46.46(6) ?
O27 S3 O29 Na3 . . . 4_566 -21.01(12) ?
O28 S3 O29 Na3 . . . 4_566 106.76(11) ?
C21 S3 O29 Na3 . . . 4_566 -138.61(10) ?
Na2 S3 O29 Na3 4_566 . . 4_566 52.60(13) ?
Na3 S3 O29 Na3 . . . 4_566 -67.44(11) ?
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
O1 H1O O13 . 0.81(2) 2.21(2) 2.8719(17) 139(2)
O1 H1O O12 . 0.81(2) 2.23(2) 2.9262(16) 144(2)
O2 H2O O33 4_566 0.770(17) 2.243(19) 2.927(2) 148.5(17)
O3 H3O O15 3 0.813(19) 1.989(19) 2.7862(15) 166.9(19)
O4 H4O O24 3_645 0.84(2) 2.24(2) 3.0150(16) 153.0(19)
O5 H5O O16 3 0.79(2) 1.85(2) 2.6172(16) 164(2)
O6 H6O O7 2_564 0.76(2) 2.06(2) 2.8035(17) 166(2)
O11 H11O O22 1_545 0.80(2) 2.39(2) 3.0578(16) 141(2)
O11 H11O O23 1_545 0.80(2) 2.12(2) 2.7906(17) 142(2)
O12 H12O O9 . 0.81(2) 2.05(2) 2.8372(15) 165.7(19)
O13 H13O O25 3_545 0.768(18) 2.082(19) 2.8027(16) 156.5(19)
O14 H14O O4 3_645 0.77(2) 2.18(2) 2.9173(16) 162(2)
O15 H15O O25 3_545 0.805(19) 1.939(19) 2.7296(16) 167(2)
O16 H16O O32 3_545 0.74(2) 2.00(2) 2.7346(18) 173(2)
O21 H21O O2 . 0.84(2) 2.13(2) 2.9010(16) 153.9(19)
O21 H21O O3 . 0.84(2) 2.28(2) 2.8810(17) 129.4(18)
O22 H22O O19 1_565 0.765(18) 1.995(18) 2.7576(15) 175(2)
O23 H23O O5 3 0.83(2) 2.01(2) 2.8219(15) 168(2)
O24 H24O O14 3_655 0.76(2) 2.34(2) 3.0445(16) 156.3(19)
O25 H25O O5 3 0.777(19) 1.898(19) 2.6709(15) 173(2)
O26 H26O O31 3 0.76(2) 2.14(2) 2.8463(18) 155(2)
O31 H31A O18 1_455 0.700(19) 2.08(2) 2.7729(17) 170(2)
O31 H31B O6 3_545 0.83(2) 2.07(2) 2.8493(18) 156(2)
O32 H32A O26 3_545 0.89(2) 1.89(2) 2.7501(17) 163(2)
O32 H32B O8 1_455 0.741(18) 2.019(18) 2.7471(16) 167.1(17)
O33 H33A O27 4_466 0.833(19) 2.16(2) 2.9093(18) 149.9(19)
O33 H33B O28 1_455 0.80(3) 2.02(3) 2.7371(17) 150(2)
data_global
_journal_date_recd_electronic 2012-02-08
_journal_date_accepted 2012-02-17
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2012
_journal_volume 68
_journal_issue 4
_journal_page_first m377
_journal_page_last m378
_journal_paper_category QM
_journal_paper_doi 10.1107/S1600536812007210
_journal_coeditor_code SU2377
loop_
_publ_contact_author_name
_publ_contact_author_address
_publ_contact_author_email
'Haines, Alan H.'
;
School of Chemistry
University of East Anglia
Norwich NR4 7TJ
England
;
a.haines@uea.ac.uk
'Hughes, David L.'
;
School of Chemistry
University of East Anglia
Norwich NR4 7TJ
England
;
d.l.hughes@uea.ac.uk
_publ_section_title
;
Sodium (1R)-D-glucit-1-ylsulfonate monohydrate
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Haines, Alan H.' .
;
School of Chemistry,
University of East Anglia,
Norwich NR4 7TJ
England
;
'Hughes, David L.' .
;
School of Chemistry,
University of East Anglia,
Norwich NR4 7TJ
England
;