#------------------------------------------------------------------------------
#$Date: 2015-08-07 06:04:41 +0300 (Fri, 07 Aug 2015) $
#$Revision: 153035 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/09/2240978.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_2240978
loop_
_publ_author_name
'Haines, Alan H.'
'Hughes, David L.'
_publ_section_title
;
 Crystal structure of potassium
 (1S)-<small>D</small>-lyxit-1-ylsulfonate monohydrate
;
_journal_coeditor_code           LH5775
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              993
_journal_page_last               996
_journal_paper_doi               10.1107/S2056989015014139
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'K +, C5 H11 O8 S -, H2 O'
_chemical_formula_moiety         'K +, C5 H11 O8 S -, H2 O'
_chemical_formula_structural     '<i>D</i>-lyxose-KHSO3 adduct'
_chemical_formula_sum            'C5 H13 K O9 S'
_chemical_formula_weight         288.31
_chemical_name_systematic
;Potassium
(1S,2S,3S,4R)-1,2,3,4,5-pentahydroxypentane-1-sulfonate monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3536(5)
_cell_length_b                   9.0434(2)
_cell_length_c                   4.99390(10)
_cell_measurement_reflns_used    10753
_cell_measurement_temperature    139.9(6)
_cell_measurement_theta_max      32.5550
_cell_measurement_theta_min      3.4480
_cell_volume                     1054.69(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP (Johnson, 1976) and ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      140.0(10)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            20712
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_min         3.453
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.340
_refine_ls_abs_structure_details
;
Flack x determined using 1229 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.023(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0253P)²+0.2102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                3008
_reflns_number_total             3062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lh5775sup1.cif
_cod_data_source_block           I
_cod_database_code               2240978
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
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_occupancy
K K1 0.5000 1.0000 0.67598(9) 0.01296(9) Uani d 1
K K2 0.5000 0.5000 0.70830(10) 0.01438(9) Uani d 1
C C1 0.37190(6) 0.69370(16) 0.3668(3) 0.0102(3) Uani d 1
C C2 0.32071(6) 0.69562(16) 0.1730(3) 0.0099(2) Uani d 1
C C3 0.26543(6) 0.67837(15) 0.3346(3) 0.0104(3) Uani d 1
C C4 0.21277(6) 0.65562(16) 0.1567(3) 0.0112(3) Uani d 1
C C5 0.15984(6) 0.63560(19) 0.3308(3) 0.0150(3) Uani d 1
O O1 0.38531(5) 0.55224(13) 0.4618(2) 0.0142(2) Uani d 1
O O2 0.32388(5) 0.57866(13) -0.0172(2) 0.0129(2) Uani d 1
O O3 0.26007(5) 0.81265(13) 0.4827(3) 0.0138(2) Uani d 1
O O4 0.20578(5) 0.77316(14) -0.0315(2) 0.0136(2) Uani d 1
O O5 0.10823(5) 0.62153(13) 0.1783(3) 0.0156(2) Uani d 1
S S1 0.43316(2) 0.78331(4) 0.21337(7) 0.00910(8) Uani d 1
O O11 0.43680(5) 0.73320(13) -0.0636(2) 0.0145(2) Uani d 1
O O12 0.48337(4) 0.74113(13) 0.3723(2) 0.0132(2) Uani d 1
O O13 0.42133(5) 0.94196(12) 0.2349(3) 0.0153(2) Uani d 1
O O9 0.42697(5) 0.37107(14) 1.0868(3) 0.0188(2) Uani d 1
H H1 0.3619(8) 0.756(2) 0.520(4) 0.008(4) Uiso d 1
H H2 0.3170(9) 0.786(2) 0.088(4) 0.014(5) Uiso d 1
H H3 0.2694(9) 0.598(2) 0.456(5) 0.015(5) Uiso d 1
H H4 0.2190(9) 0.573(2) 0.044(5) 0.017(5) Uiso d 1
H H5A 0.1557(9) 0.718(3) 0.447(5) 0.019(5) Uiso d 1
H H5B 0.1647(9) 0.553(3) 0.444(5) 0.019(6) Uiso d 1
H H1O 0.3898(10) 0.496(3) 0.338(5) 0.029(6) Uiso d 1
H H2O 0.3515(10) 0.585(3) -0.100(5) 0.021(6) Uiso d 1
H H3O 0.2443(11) 0.793(3) 0.633(5) 0.029(7) Uiso d 1
H H4O 0.2011(12) 0.848(3) 0.035(6) 0.037(8) Uiso d 1
H H5O 0.1126(10) 0.557(3) 0.075(5) 0.023(6) Uiso d 1
H H9A 0.4115(12) 0.304(3) 1.008(7) 0.042(8) Uiso d 1
H H9B 0.4524(13) 0.326(3) 1.175(7) 0.048(8) Uiso d 1
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 '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
O12 K1 O12 2_675 . 114.84(5)
O12 K1 O5 2_675 4_566 109.61(3)
O12 K1 O5 . 4_566 86.51(3)
O12 K1 O5 2_675 3_556 86.51(3)
O12 K1 O5 . 3_556 109.61(3)
O5 K1 O5 4_566 3_556 150.43(6)
O12 K1 O13 2_675 . 80.20(3)
O12 K1 O13 . . 49.96(3)
O5 K1 O13 4_566 . 133.00(4)
O5 K1 O13 3_556 . 72.75(3)
O12 K1 O13 2_675 2_675 49.96(3)
O12 K1 O13 . 2_675 80.20(3)
O5 K1 O13 4_566 2_675 72.76(3)
O5 K1 O13 3_556 2_675 133.00(4)
O13 K1 O13 . 2_675 81.87(5)
O12 K1 O11 2_675 2_676 61.01(3)
O12 K1 O11 . 2_676 159.17(3)
O5 K1 O11 4_566 2_676 76.81(3)
O5 K1 O11 3_556 2_676 90.86(3)
O13 K1 O11 . 2_676 138.92(3)
O13 K1 O11 2_675 2_676 82.96(3)
O12 K1 O11 2_675 1_556 159.16(3)
O12 K1 O11 . 1_556 61.01(3)
O5 K1 O11 4_566 1_556 90.86(3)
O5 K1 O11 3_556 1_556 76.81(3)
O13 K1 O11 . 1_556 82.96(3)
O13 K1 O11 2_675 1_556 138.92(3)
O11 K1 O11 2_676 1_556 130.61(4)
O12 K1 O13 2_675 2_676 103.91(3)
O12 K1 O13 . 2_676 130.41(3)
O5 K1 O13 4_566 2_676 50.78(3)
O5 K1 O13 3_556 2_676 102.19(3)
O13 K1 O13 . 2_676 173.46(3)
O13 K1 O13 2_675 2_676 104.67(3)
O11 K1 O13 2_676 2_676 43.74(3)
O11 K1 O13 1_556 2_676 91.89(3)
O12 K1 O13 2_675 1_556 130.41(3)
O12 K1 O13 . 1_556 103.91(3)
O5 K1 O13 4_566 1_556 102.19(3)
O5 K1 O13 3_556 1_556 50.78(3)
O13 K1 O13 . 1_556 104.67(3)
O13 K1 O13 2_675 1_556 173.46(3)
O11 K1 O13 2_676 1_556 91.89(3)
O11 K1 O13 1_556 1_556 43.74(3)
O13 K1 O13 2_676 1_556 68.79(4)
O12 K1 S1 2_675 2_675 25.01(2)
O12 K1 S1 . 2_675 100.14(3)
O5 K1 S1 4_566 2_675 89.35(3)
O5 K1 S1 3_556 2_675 110.94(3)
O13 K1 S1 . 2_675 83.10(3)
O13 K1 S1 2_675 2_675 25.29(2)
O11 K1 S1 2_676 2_675 67.69(2)
O11 K1 S1 1_556 2_675 161.09(2)
O13 K1 S1 2_676 2_675 102.79(2)
O13 K1 S1 1_556 2_675 153.82(2)
O12 K1 S1 2_675 . 100.14(3)
O12 K1 S1 . . 25.01(2)
O5 K1 S1 4_566 . 110.94(3)
O5 K1 S1 3_556 . 89.34(3)
O13 K1 S1 . . 25.29(2)
O13 K1 S1 2_675 . 83.11(3)
O11 K1 S1 2_676 . 161.09(2)
O11 K1 S1 1_556 . 67.69(2)
O13 K1 S1 2_676 . 153.82(2)
O13 K1 S1 1_556 . 102.79(2)
S1 K1 S1 2_675 . 94.639(16)
O12 K2 O12 . 2_665 105.71(5)
O12 K2 O9 . . 130.48(3)
O12 K2 O9 2_665 . 99.55(3)
O12 K2 O9 . 2_665 99.55(3)
O12 K2 O9 2_665 2_665 130.48(3)
O9 K2 O9 . 2_665 95.09(6)
O12 K2 O11 . 1_556 65.36(3)
O12 K2 O11 2_665 1_556 154.90(3)
O9 K2 O11 . 1_556 73.70(4)
O9 K2 O11 2_665 1_556 74.59(4)
O12 K2 O11 . 2_666 154.90(3)
O12 K2 O11 2_665 2_666 65.36(3)
O9 K2 O11 . 2_666 74.59(4)
O9 K2 O11 2_665 2_666 73.70(4)
O11 K2 O11 1_556 2_666 132.26(5)
O12 K2 O1 . . 60.09(3)
O12 K2 O1 2_665 . 90.03(3)
O9 K2 O1 . . 78.33(4)
O9 K2 O1 2_665 . 139.37(4)
O11 K2 O1 1_556 . 65.03(3)
O11 K2 O1 2_666 . 139.10(3)
O12 K2 O1 . 2_665 90.03(3)
O12 K2 O1 2_665 2_665 60.10(3)
O9 K2 O1 . 2_665 139.37(4)
O9 K2 O1 2_665 2_665 78.33(4)
O11 K2 O1 1_556 2_665 139.10(3)
O11 K2 O1 2_666 2_665 65.03(3)
O1 K2 O1 . 2_665 131.29(5)
O12 K2 K1 . . 36.31(2)
O12 K2 K1 2_665 . 139.71(3)
O9 K2 K1 . . 116.12(3)
O9 K2 K1 2_665 . 66.92(3)
O11 K2 K1 1_556 . 42.75(2)
O11 K2 K1 2_666 . 139.74(2)
O1 K2 K1 . . 80.05(2)
O1 K2 K1 2_665 . 98.25(2)
O12 K2 K1 . 1_545 139.71(3)
O12 K2 K1 2_665 1_545 36.31(2)
O9 K2 K1 . 1_545 66.92(3)
O9 K2 K1 2_665 1_545 116.12(3)
O11 K2 K1 1_556 1_545 139.74(2)
O11 K2 K1 2_666 1_545 42.75(2)
O1 K2 K1 . 1_545 98.25(2)
O1 K2 K1 2_665 1_545 80.05(2)
K1 K2 K1 . 1_545 175.911(17)
O12 K2 K2 . 1_556 127.14(3)
O12 K2 K2 2_665 1_556 127.14(3)
O9 K2 K2 . 1_556 47.55(3)
O9 K2 K2 2_665 1_556 47.55(3)
O11 K2 K2 1_556 1_556 66.13(2)
O11 K2 K2 2_666 1_556 66.13(2)
O1 K2 K2 . 1_556 114.35(3)
O1 K2 K2 2_665 1_556 114.35(3)
K1 K2 K2 . 1_556 92.044(9)
K1 K2 K2 1_545 1_556 92.044(9)
O12 K2 K2 . 1_554 52.86(3)
O12 K2 K2 2_665 1_554 52.86(3)
O9 K2 K2 . 1_554 132.45(3)
O9 K2 K2 2_665 1_554 132.45(3)
O11 K2 K2 1_556 1_554 113.87(2)
O11 K2 K2 2_666 1_554 113.87(2)
O1 K2 K2 . 1_554 65.65(3)
O1 K2 K2 2_665 1_554 65.65(3)
K1 K2 K2 . 1_554 87.956(9)
K1 K2 K2 1_545 1_554 87.956(9)
K2 K2 K2 1_556 1_554 180.0
O12 K2 H9B . . 145.3(6)
O12 K2 H9B 2_665 . 96.3(6)
O9 K2 H9B . . 16.1(6)
O9 K2 H9B 2_665 . 85.4(6)
O11 K2 H9B 1_556 . 83.3(6)
O11 K2 H9B 2_666 . 59.4(6)
O1 K2 H9B . . 94.0(6)
O1 K2 H9B 2_665 . 124.5(6)
K1 K2 H9B . . 123.1(6)
K1 K2 H9B 1_545 . 60.6(6)
K2 K2 H9B 1_556 . 39.5(6)
K2 K2 H9B 1_554 . 140.5(6)
O1 C1 C2 . . 113.41(12)
O1 C1 S1 . . 112.02(10)
C2 C1 S1 . . 110.00(10)
O1 C1 H1 . . 108.2(12)
C2 C1 H1 . . 107.6(11)
S1 C1 H1 . . 105.2(11)
O2 C2 C3 . . 108.66(11)
O2 C2 C1 . . 111.77(11)
C3 C2 C1 . . 108.82(12)
O2 C2 H2 . . 110.9(13)
C3 C2 H2 . . 104.6(13)
C1 C2 H2 . . 111.7(13)
O3 C3 C2 . . 105.10(11)
O3 C3 C4 . . 110.15(12)
C2 C3 C4 . . 112.67(12)
O3 C3 H3 . . 109.2(14)
C2 C3 H3 . . 109.4(14)
C4 C3 H3 . . 110.2(13)
O4 C4 C5 . . 111.81(12)
O4 C4 C3 . . 111.94(12)
C5 C4 C3 . . 109.69(12)
O4 C4 H4 . . 102.4(14)
C5 C4 H4 . . 111.7(14)
C3 C4 H4 . . 109.1(13)
O5 C5 C4 . . 113.00(13)
O5 C5 H5A . . 108.0(13)
C4 C5 H5A . . 109.8(13)
O5 C5 H5B . . 110.5(13)
C4 C5 H5B . . 109.7(13)
H5A C5 H5B . . 105.5(19)
C1 O1 K2 . . 119.01(9)
C1 O1 H1O . . 110.1(19)
K2 O1 H1O . . 95.8(18)
C2 O2 H2O . . 110.5(18)
C3 O3 H3O . . 108.4(18)
C4 O4 H4O . . 113(2)
C5 O5 K1 . 3_546 130.19(10)
C5 O5 H5O . . 107.9(17)
K1 O5 H5O 3_546 . 89.8(17)
O11 S1 O13 . . 112.64(7)
O11 S1 O12 . . 112.71(7)
O13 S1 O12 . . 111.46(7)
O11 S1 C1 . . 107.93(7)
O13 S1 C1 . . 104.94(7)
O12 S1 C1 . . 106.60(7)
O11 S1 K1 . . 142.67(5)
O13 S1 K1 . . 58.23(5)
O12 S1 K1 . . 54.30(5)
C1 S1 K1 . . 109.38(5)
O11 S1 K1 . 1_554 56.47(5)
O13 S1 K1 . 1_554 67.11(5)
O12 S1 K1 . 1_554 101.22(5)
C1 S1 K1 . 1_554 151.95(5)
K1 S1 K1 . 1_554 89.650(8)
S1 O11 K2 . 1_554 130.34(7)
S1 O11 K1 . 1_554 100.55(6)
K2 O11 K1 1_554 1_554 99.38(3)
S1 O12 K2 . . 130.00(6)
S1 O12 K1 . . 100.69(6)
K2 O12 K1 . . 107.94(4)
S1 O13 K1 . . 96.48(6)
S1 O13 K1 . 1_554 89.37(5)
K1 O13 K1 . 1_554 104.67(3)
K2 O9 H9A . . 105(2)
K2 O9 H9B . . 97(2)
H9A O9 H9B . . 102(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
K1 O12 2_675 2.8161(12)
K1 O12 . 2.8162(12)
K1 O5 4_566 2.8505(11)
K1 O5 3_556 2.8505(11)
K1 O13 . 2.9160(12)
K1 O13 2_675 2.9160(12)
K1 O11 2_676 3.1131(12)
K1 O11 1_556 3.1131(12)
K1 O13 2_676 3.3824(13)
K1 O13 1_556 3.3824(13)
K1 S1 2_675 3.4078(5)
K1 S1 . 3.4079(5)
K2 O12 . 2.7787(12)
K2 O12 2_665 2.7787(12)
K2 O9 . 2.8002(14)
K2 O9 2_665 2.8003(14)
K2 O11 1_556 2.8149(12)
K2 O11 2_666 2.8149(12)
K2 O1 . 2.9854(12)
K2 O1 2_665 2.9855(12)
K2 K1 1_545 4.52458(10)
K2 K2 1_556 4.99388(9)
K2 K2 1_554 4.99392(10)
K2 H9B . 3.02(3)
C1 O1 . 1.3998(18)
C1 C2 . 1.538(2)
C1 S1 . 1.8141(15)
C1 H1 . 0.98(2)
C2 O2 . 1.4233(18)
C2 C3 . 1.530(2)
C2 H2 . 0.93(2)
C3 O3 . 1.4274(18)
C3 C4 . 1.531(2)
C3 H3 . 0.95(2)
C4 O4 . 1.4281(18)
C4 C5 . 1.522(2)
C4 H4 . 0.95(2)
C5 O5 . 1.4313(18)
C5 H5A . 0.95(2)
C5 H5B . 0.94(2)
O1 H1O . 0.80(3)
O2 H2O . 0.77(3)
O3 H3O . 0.85(3)
O4 H4O . 0.76(3)
O5 K1 3_546 2.8505(11)
O5 H5O . 0.78(3)
S1 O11 . 1.4579(11)
S1 O13 . 1.4650(11)
S1 O12 . 1.4665(11)
S1 K1 1_554 3.6713(5)
O11 K2 1_554 2.8149(12)
O11 K1 1_554 3.1131(12)
O13 K1 1_554 3.3824(13)
O9 H9A . 0.81(3)
O9 H9B . 0.84(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
O1 H1O O9 1_554 0.80(3) 1.90(3) 2.6716(19) 160(2)
O2 H2O O1 1_554 0.77(3) 2.35(3) 2.9810(17) 141(2)
O2 H2O O11 . 0.77(3) 2.41(2) 2.9935(16) 134(2)
O3 H3O O4 1_556 0.85(3) 1.91(3) 2.7609(17) 173(3)
O4 H4O O2 3 0.76(3) 2.17(3) 2.8586(17) 151(3)
O5 H5O O13 3_545 0.78(3) 2.03(3) 2.7152(17) 146(2)
O9 H9A O5 3_546 0.81(3) 1.95(3) 2.7426(18) 167(3)
O9 H9B O12 2_666 0.84(3) 1.90(3) 2.7289(17) 170(3)
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
O1 C1 C2 O2 . . -44.09(16)
S1 C1 C2 O2 . . 82.24(13)
O1 C1 C2 C3 . . 75.92(15)
S1 C1 C2 C3 . . -157.75(10)
O2 C2 C3 O3 . . -169.41(11)
C1 C2 C3 O3 . . 68.67(14)
O2 C2 C3 C4 . . -49.45(15)
C1 C2 C3 C4 . . -171.36(11)
O3 C3 C4 O4 . . 60.33(15)
C2 C3 C4 O4 . . -56.67(16)
O3 C3 C4 C5 . . -64.38(15)
C2 C3 C4 C5 . . 178.61(12)
O4 C4 C5 O5 . . 52.08(17)
C3 C4 C5 O5 . . 176.87(12)
C2 C1 O1 K2 . . 162.60(8)
S1 C1 O1 K2 . . 37.34(13)
C4 C5 O5 K1 . 3_546 159.72(9)
O1 C1 S1 O11 . . 84.07(12)
C2 C1 S1 O11 . . -43.04(11)
O1 C1 S1 O13 . . -155.59(11)
C2 C1 S1 O13 . . 77.30(11)
O1 C1 S1 O12 . . -37.26(12)
C2 C1 S1 O12 . . -164.36(10)
O1 C1 S1 K1 . . -94.52(10)
C2 C1 S1 K1 . . 138.37(8)
O1 C1 S1 K1 . 1_554 135.22(9)
C2 C1 S1 K1 . 1_554 8.11(18)
O13 S1 O11 K2 . 1_554 150.63(7)
O12 S1 O11 K2 . 1_554 23.46(10)
C1 S1 O11 K2 . 1_554 -93.99(9)
K1 S1 O11 K2 . 1_554 83.82(10)
K1 S1 O11 K2 1_554 1_554 112.07(8)
O13 S1 O11 K1 . 1_554 38.57(7)
O12 S1 O11 K1 . 1_554 -88.61(6)
C1 S1 O11 K1 . 1_554 153.94(5)
K1 S1 O11 K1 . 1_554 -28.25(9)
O11 S1 O12 K2 . . -95.90(9)
O13 S1 O12 K2 . . 136.30(8)
C1 S1 O12 K2 . . 22.33(10)
K1 S1 O12 K2 . . 124.57(9)
K1 S1 O12 K2 1_554 . -154.07(6)
O11 S1 O12 K1 . . 139.53(6)
O13 S1 O12 K1 . . 11.73(7)
C1 S1 O12 K1 . . -102.24(6)
K1 S1 O12 K1 1_554 . 81.36(3)
O11 S1 O13 K1 . . -139.03(6)
O12 S1 O13 K1 . . -11.20(7)
C1 S1 O13 K1 . . 103.80(6)
K1 S1 O13 K1 1_554 . -104.69(4)
O11 S1 O13 K1 . 1_554 -34.34(6)
O12 S1 O13 K1 . 1_554 93.50(6)
C1 S1 O13 K1 . 1_554 -151.50(5)
K1 S1 O13 K1 . 1_554 104.69(4)

_cod_database_fobs_code 2240978
