#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/49/1514903.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1514903
loop_
_publ_author_name
'Zhang, Tao'
'Wu, Ya'
'Gao, Lihong'
'Song, Zhongtai'
'Zhao, Li'
'Zhang, Yunxiao'
'Tao, Jingchao'
_publ_section_title
;
 A novel Na+ coordination mediated supramolecular organogel based on
 isosteviol: water-assisted self-assembly, in situ forming and selective
 gelation abilities
;
_journal_issue                   3
_journal_name_full               'Soft Matter'
_journal_page_first              638
_journal_paper_doi               10.1039/c2sm27062e
_journal_volume                  9
_journal_year                    2013
_chemical_formula_sum            'C22 H39 Na O9 S'
_chemical_formula_weight         502.58
_chemical_name_common            4
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.847(3)
_cell_length_b                   7.4420(15)
_cell_length_c                   13.875(3)
_cell_measurement_reflns_used    389
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2
_cell_volume                     1274.9(5)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  R-AXIS-IV
_diffrn_measurement_method       'Oscillation frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4605
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.9628
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(9)
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0635P)²+0.0168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                3902
_reflns_number_total             4522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sm27062e.txt
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1274.9(4)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1514903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.65991(6) 0.61196(10) 0.41707(5) 0.0378(2) Uani 1 1 d .
C1 C 0.2828(2) 0.2601(4) 0.0874(2) 0.0440(7) Uani 1 1 d .
H1A H 0.2868 0.2993 0.0219 0.053 Uiso 1 1 calc R
H1B H 0.3112 0.1387 0.0977 0.053 Uiso 1 1 calc R
C2 C 0.1644(3) 0.2567(4) 0.0878(3) 0.0492(8) Uani 1 1 d .
H2A H 0.1236 0.1824 0.0328 0.059 Uiso 1 1 calc R
H2B H 0.1586 0.2036 0.1499 0.059 Uiso 1 1 calc R
C3 C 0.1163(2) 0.4445(5) 0.0772(2) 0.0458(8) Uani 1 1 d .
H3A H 0.0433 0.4377 0.0841 0.055 Uiso 1 1 calc R
H3B H 0.1114 0.4886 0.0103 0.055 Uiso 1 1 calc R
C4 C 0.1817(2) 0.5808(4) 0.1544(2) 0.0344(6) Uani 1 1 d .
C5 C 0.3042(2) 0.5736(3) 0.15622(19) 0.0311(6) Uani 1 1 d .
H5A H 0.3051 0.6127 0.0890 0.037 Uiso 1 1 calc R
C6 C 0.3776(2) 0.7080(4) 0.2273(2) 0.0358(6) Uani 1 1 d .
H6A H 0.3435 0.8254 0.2190 0.043 Uiso 1 1 calc R
H6B H 0.3874 0.6702 0.2962 0.043 Uiso 1 1 calc R
C7 C 0.4877(2) 0.7207(4) 0.2062(2) 0.0383(7) Uani 1 1 d .
H7A H 0.4774 0.7754 0.1407 0.046 Uiso 1 1 calc R
H7B H 0.5331 0.8010 0.2552 0.046 Uiso 1 1 calc R
C8 C 0.5484(2) 0.5446(4) 0.2079(2) 0.0317(6) Uani 1 1 d .
C9 C 0.4683(2) 0.4014(4) 0.1451(2) 0.0342(6) Uani 1 1 d .
H9A H 0.4513 0.4448 0.0758 0.041 Uiso 1 1 calc R
C10 C 0.3553(2) 0.3831(4) 0.1675(2) 0.0326(6) Uani 1 1 d .
C11 C 0.5275(2) 0.2207(4) 0.1441(2) 0.0447(8) Uani 1 1 d .
H11A H 0.5399 0.1636 0.2091 0.054 Uiso 1 1 calc R
H11B H 0.4815 0.1419 0.0945 0.054 Uiso 1 1 calc R
C12 C 0.6362(3) 0.2441(5) 0.1200(3) 0.0537(9) Uani 1 1 d .
H12A H 0.6227 0.2686 0.0489 0.064 Uiso 1 1 calc R
H12B H 0.6765 0.1325 0.1343 0.064 Uiso 1 1 calc R
C13 C 0.7061(2) 0.3978(5) 0.1803(2) 0.0451(8) Uani 1 1 d .
C14 C 0.6415(2) 0.5703(5) 0.1586(2) 0.0446(8) Uani 1 1 d .
H14A H 0.6131 0.5889 0.0869 0.054 Uiso 1 1 calc R
H14B H 0.6860 0.6726 0.1875 0.054 Uiso 1 1 calc R
C15 C 0.6117(2) 0.4611(4) 0.31191(19) 0.0311(6) Uani 1 1 d .
H15A H 0.5652 0.3705 0.3304 0.037 Uiso 1 1 calc R
C16 C 0.7075(2) 0.3644(4) 0.2889(2) 0.0382(7) Uani 1 1 d .
C17 C 0.8187(3) 0.4041(7) 0.1644(3) 0.0674(11) Uani 1 1 d .
H17A H 0.8593 0.5007 0.2030 0.101 Uiso 1 1 calc R
H17B H 0.8125 0.4232 0.0946 0.101 Uiso 1 1 calc R
H17C H 0.8553 0.2924 0.1855 0.101 Uiso 1 1 calc R
C18 C 0.3645(2) 0.3014(4) 0.2714(2) 0.0362(6) Uani 1 1 d .
H18A H 0.2938 0.2928 0.2816 0.054 Uiso 1 1 calc R
H18B H 0.4096 0.3767 0.3223 0.054 Uiso 1 1 calc R
H18C H 0.3960 0.1837 0.2751 0.054 Uiso 1 1 calc R
C19 C 0.1364(3) 0.7704(4) 0.1209(3) 0.0496(8) Uani 1 1 d .
H19A H 0.0615 0.7757 0.1200 0.074 Uiso 1 1 calc R
H19B H 0.1431 0.7947 0.0549 0.074 Uiso 1 1 calc R
H19C H 0.1766 0.8584 0.1670 0.074 Uiso 1 1 calc R
C20 C 0.1665(2) 0.5582(4) 0.2592(2) 0.0357(6) Uani 1 1 d .
C21 C 0.9791(4) 0.5072(7) 0.6572(4) 0.0853(14) Uani 1 1 d .
H21A H 0.9178 0.5084 0.6851 0.102 Uiso 1 1 calc R
H21B H 1.0066 0.6289 0.6589 0.102 Uiso 1 1 calc R
C22 C 1.0621(4) 0.3918(8) 0.7159(4) 0.0954(16) Uani 1 1 d .
H22A H 1.0854 0.4358 0.7835 0.143 Uiso 1 1 calc R
H22B H 1.1224 0.3901 0.6877 0.143 Uiso 1 1 calc R
H22C H 1.0339 0.2723 0.7158 0.143 Uiso 1 1 calc R
O1 O 0.7303(2) 0.7414(4) 0.38824(19) 0.0659(8) Uani 1 1 d .
O2 O 0.71781(19) 0.4971(4) 0.49814(16) 0.0572(7) Uani 1 1 d .
O3 O 0.56572(18) 0.6926(3) 0.43559(16) 0.0477(5) Uani 1 1 d .
O4 O 0.77381(18) 0.2723(4) 0.34749(16) 0.0575(7) Uani 1 1 d .
O5 O 0.2063(2) 0.6622(3) 0.32633(17) 0.0600(7) Uani 1 1 d .
O6 O 0.1047(2) 0.4250(3) 0.27106(18) 0.0531(6) Uani 1 1 d D
O7 O 0.9453(3) 0.4452(5) 0.5562(3) 0.0841(9) Uani 1 1 d .
H7 H 0.890(4) 0.504(5) 0.539(5) 0.126 Uiso 1 1 d D
Na1 Na 0.76362(13) 0.1919(2) 0.50726(10) 0.0668(5) Uani 1 1 d D
O9 O 0.88575(19) -0.0662(3) 0.53024(18) 0.0549(6) Uani 1 1 d D
O8 O 0.5857(3) 0.0821(4) 0.4552(2) 0.0671(7) Uani 1 1 d D
H6E H 0.105(3) 0.420(5) 0.3321(10) 0.053(11) Uiso 1 1 d D
H8E H 0.563(3) -0.015(3) 0.426(3) 0.076(14) Uiso 1 1 d D
H8F H 0.5373(10) 0.110(4) 0.4833(17) 0.097(18) Uiso 1 1 d D
H9F H 0.9590 -0.0733 0.5154 0.146 Uiso 1 1 d RD
H9E H 0.8415 -0.1499 0.4784 0.146 Uiso 1 1 d RD
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'
Na Na 0.0362 0.0249 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 S1 O2 112.70(14) . .
O3 S1 O1 113.09(16) . .
O2 S1 O1 112.43(16) . .
O3 S1 C15 106.60(13) . .
O2 S1 C15 104.39(14) . .
O1 S1 C15 106.87(13) . .
C2 C1 C10 114.5(3) . .
C2 C1 H1A 108.6 . .
C10 C1 H1A 108.6 . .
C2 C1 H1B 108.6 . .
C10 C1 H1B 108.6 . .
H1A C1 H1B 107.6 . .
C3 C2 C1 111.4(3) . .
C3 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
C3 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
C2 C3 C4 114.1(2) . .
C2 C3 H3A 108.7 . .
C4 C3 H3A 108.7 . .
C2 C3 H3B 108.7 . .
C4 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
C20 C4 C3 113.6(2) . .
C20 C4 C19 104.5(2) . .
C3 C4 C19 107.7(2) . .
C20 C4 C5 111.8(2) . .
C3 C4 C5 109.8(2) . .
C19 C4 C5 109.1(2) . .
C6 C5 C10 111.3(2) . .
C6 C5 C4 115.1(2) . .
C10 C5 C4 115.3(2) . .
C6 C5 H5A 104.5 . .
C10 C5 H5A 104.5 . .
C4 C5 H5A 104.5 . .
C7 C6 C5 110.8(2) . .
C7 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C8 C7 C6 116.2(2) . .
C8 C7 H7A 108.2 . .
C6 C7 H7A 108.2 . .
C8 C7 H7B 108.2 . .
C6 C7 H7B 108.2 . .
H7A C7 H7B 107.4 . .
C7 C8 C14 110.0(2) . .
C7 C8 C9 108.8(2) . .
C14 C8 C9 107.9(2) . .
C7 C8 C15 119.1(2) . .
C14 C8 C15 100.8(2) . .
C9 C8 C15 109.5(2) . .
C11 C9 C8 110.3(2) . .
C11 C9 C10 114.2(2) . .
C8 C9 C10 116.7(2) . .
C11 C9 H9A 104.7 . .
C8 C9 H9A 104.7 . .
C10 C9 H9A 104.7 . .
C1 C10 C18 108.4(2) . .
C1 C10 C5 108.4(2) . .
C18 C10 C5 112.1(2) . .
C1 C10 C9 108.5(2) . .
C18 C10 C9 112.5(2) . .
C5 C10 C9 106.8(2) . .
C12 C11 C9 112.5(3) . .
C12 C11 H11A 109.1 . .
C9 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
C9 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C11 C12 C13 113.1(3) . .
C11 C12 H12A 108.9 . .
C13 C12 H12A 108.9 . .
C11 C12 H12B 108.9 . .
C13 C12 H12B 108.9 . .
H12A C12 H12B 107.8 . .
C14 C13 C17 115.8(3) . .
C14 C13 C16 101.0(3) . .
C17 C13 C16 113.4(3) . .
C14 C13 C12 108.3(3) . .
C17 C13 C12 112.1(3) . .
C16 C13 C12 105.1(3) . .
C13 C14 C8 104.9(2) . .
C13 C14 H14A 110.8 . .
C8 C14 H14A 110.8 . .
C13 C14 H14B 110.8 . .
C8 C14 H14B 110.8 . .
H14A C14 H14B 108.9 . .
C16 C15 C8 103.6(2) . .
C16 C15 S1 110.06(18) . .
C8 C15 S1 117.9(2) . .
C16 C15 H15A 108.3 . .
C8 C15 H15A 108.3 . .
S1 C15 H15A 108.3 . .
O4 C16 C13 124.6(3) . .
O4 C16 C15 125.6(3) . .
C13 C16 C15 109.8(2) . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C10 C18 H18A 109.5 . .
C10 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C10 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C4 C19 H19A 109.5 . .
C4 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C4 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O5 C20 O6 122.0(3) . .
O5 C20 C4 121.6(3) . .
O6 C20 C4 116.3(2) . .
O7 C21 C22 110.0(4) . .
O7 C21 H21A 109.7 . .
C22 C21 H21A 109.7 . .
O7 C21 H21B 109.7 . .
C22 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
S1 O2 Na1 133.15(15) . .
C16 O4 Na1 124.5(2) . .
C20 O5 Na1 140.4(2) . 2_656
C20 O6 H6E 109(3) . .
C21 O7 Na1 116.3(3) . .
C21 O7 H7 97(4) . .
Na1 O7 H7 73.0(8) . .
O5 Na1 O4 164.43(13) 2_646 .
O5 Na1 O2 96.93(10) 2_646 .
O4 Na1 O2 77.25(10) . .
O5 Na1 O8 99.15(12) 2_646 .
O4 Na1 O8 95.87(11) . .
O2 Na1 O8 96.45(11) . .
O5 Na1 O9 82.32(9) 2_646 .
O4 Na1 O9 97.05(10) . .
O2 Na1 O9 155.80(12) . .
O8 Na1 O9 107.58(11) . .
O5 Na1 O7 85.71(12) 2_646 .
O4 Na1 O7 78.75(11) . .
O2 Na1 O7 63.95(10) . .
O8 Na1 O7 160.32(11) . .
O9 Na1 O7 91.93(10) . .
Na1 O9 H9F 127.6 . .
Na1 O9 H9E 100.3 . .
H9F O9 H9E 101.3 . .
Na1 O8 H8E 129(3) . .
Na1 O8 H8F 123.3(7) . .
H8E O8 H8F 103(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O3 1.436(2) .
S1 O2 1.444(2) .
S1 O1 1.451(2) .
S1 C15 1.809(3) .
C1 C2 1.522(5) .
C1 C10 1.538(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.518(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.544(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C20 1.529(4) .
C4 C19 1.548(4) .
C4 C5 1.568(4) .
C5 C6 1.533(4) .
C5 C10 1.552(4) .
C5 H5A 0.9800 .
C6 C7 1.525(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.522(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C14 1.545(4) .
C8 C9 1.569(4) .
C8 C15 1.575(4) .
C9 C11 1.547(4) .
C9 C10 1.571(4) .
C9 H9A 0.9800 .
C10 C18 1.539(4) .
C11 C12 1.534(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.549(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.513(5) .
C13 C17 1.523(4) .
C13 C16 1.523(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.533(4) .
C15 H15A 0.9800 .
C16 O4 1.214(4) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O5 1.210(4) .
C20 O6 1.309(4) .
C21 O7 1.424(6) .
C21 C22 1.434(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
O2 Na1 2.341(3) .
O4 Na1 2.335(3) .
O5 Na1 2.244(3) 2_656
O6 H6E 0.846(10) .
O7 Na1 2.931(4) .
O7 H7 0.81(6) .
Na1 O5 2.244(3) 2_646
Na1 O8 2.346(4) .
Na1 O9 2.445(3) .
O9 H9F 1.0188 .
O9 H9E 1.0016 .
O8 H8E 0.841(10) .
O8 H8F 0.846(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6E O9 0.846(10) 1.884(11) 2.726(3) 173(4) 2_656
O8 H8E O3 0.841(10) 2.18(3) 2.916(4) 147(4) 1_545
O8 H8F O3 0.846(7) 2.054(8) 2.896(4) 173.2(11) 2_646
O9 H9F O7 1.02 1.79 2.755(4) 157.6 2_746
O9 H9E O1 1.00 1.81 2.783(3) 163.3 1_545
O9 H9E S1 1.00 2.86 3.755(3) 148.4 1_545
O7 H7 O2 0.81(6) 2.13(5) 2.836(4) 145.3(17) .
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_4
C10 C1 C2 C3 55.5(4) .
C1 C2 C3 C4 -53.1(4) .
C2 C3 C4 C20 -76.1(3) .
C2 C3 C4 C19 168.7(3) .
C2 C3 C4 C5 50.0(4) .
C20 C4 C5 C6 -55.1(3) .
C3 C4 C5 C6 177.8(2) .
C19 C4 C5 C6 60.0(3) .
C20 C4 C5 C10 76.7(3) .
C3 C4 C5 C10 -50.4(3) .
C19 C4 C5 C10 -168.2(2) .
C10 C5 C6 C7 59.5(3) .
C4 C5 C6 C7 -166.9(2) .
C5 C6 C7 C8 -54.5(3) .
C6 C7 C8 C14 165.1(2) .
C6 C7 C8 C9 47.0(3) .
C6 C7 C8 C15 -79.3(3) .
C7 C8 C9 C11 179.3(2) .
C14 C8 C9 C11 60.0(3) .
C15 C8 C9 C11 -48.9(3) .
C7 C8 C9 C10 -48.2(3) .
C14 C8 C9 C10 -167.5(2) .
C15 C8 C9 C10 83.6(3) .
C2 C1 C10 C18 68.1(3) .
C2 C1 C10 C5 -53.8(3) .
C2 C1 C10 C9 -169.4(3) .
C6 C5 C10 C1 -174.8(2) .
C4 C5 C10 C1 51.7(3) .
C6 C5 C10 C18 65.6(3) .
C4 C5 C10 C18 -67.9(3) .
C6 C5 C10 C9 -58.0(3) .
C4 C5 C10 C9 168.5(2) .
C11 C9 C10 C1 -58.5(3) .
C8 C9 C10 C1 170.8(2) .
C11 C9 C10 C18 61.5(3) .
C8 C9 C10 C18 -69.2(3) .
C11 C9 C10 C5 -175.1(2) .
C8 C9 C10 C5 54.2(3) .
C8 C9 C11 C12 -47.3(3) .
C10 C9 C11 C12 178.9(2) .
C9 C11 C12 C13 46.5(4) .
C11 C12 C13 C14 -57.7(4) .
C11 C12 C13 C17 173.3(3) .
C11 C12 C13 C16 49.7(4) .
C17 C13 C14 C8 -164.6(3) .
C16 C13 C14 C8 -41.7(3) .
C12 C13 C14 C8 68.5(3) .
C7 C8 C14 C13 170.9(2) .
C9 C8 C14 C13 -70.6(3) .
C15 C8 C14 C13 44.2(3) .
C7 C8 C15 C16 -148.5(2) .
C14 C8 C15 C16 -28.1(3) .
C9 C8 C15 C16 85.5(3) .
C7 C8 C15 S1 -26.6(3) .
C14 C8 C15 S1 93.8(2) .
C9 C8 C15 S1 -152.60(19) .
O3 S1 C15 C16 -178.3(2) .
O2 S1 C15 C16 -58.8(2) .
O1 S1 C15 C16 60.5(2) .
O3 S1 C15 C8 63.2(2) .
O2 S1 C15 C8 -177.3(2) .
O1 S1 C15 C8 -58.0(2) .
C14 C13 C16 O4 -158.0(3) .
C17 C13 C16 O4 -33.4(5) .
C12 C13 C16 O4 89.4(4) .
C14 C13 C16 C15 23.1(3) .
C17 C13 C16 C15 147.7(3) .
C12 C13 C16 C15 -89.5(3) .
C8 C15 C16 O4 -175.4(3) .
S1 C15 C16 O4 57.6(4) .
C8 C15 C16 C13 3.5(3) .
S1 C15 C16 C13 -123.5(2) .
C3 C4 C20 O5 -174.8(3) .
C19 C4 C20 O5 -57.8(4) .
C5 C4 C20 O5 60.1(4) .
C3 C4 C20 O6 2.4(4) .
C19 C4 C20 O6 119.4(3) .
C5 C4 C20 O6 -122.6(3) .
O3 S1 O2 Na1 120.7(2) .
O1 S1 O2 Na1 -110.1(2) .
C15 S1 O2 Na1 5.4(2) .
C13 C16 O4 Na1 -172.0(2) .
C15 C16 O4 Na1 6.7(5) .
O6 C20 O5 Na1 13.8(5) 2_656
C4 C20 O5 Na1 -169.1(2) 2_656
C22 C21 O7 Na1 91.0(4) .
C16 O4 Na1 O5 -113.4(4) 2_646
C16 O4 Na1 O2 -44.0(3) .
C16 O4 Na1 O8 51.4(3) .
C16 O4 Na1 O9 159.9(3) .
C16 O4 Na1 O7 -109.5(3) .
S1 O2 Na1 O5 -160.4(2) 2_646
S1 O2 Na1 O4 34.3(2) .
S1 O2 Na1 O8 -60.3(2) .
S1 O2 Na1 O9 112.9(3) .
S1 O2 Na1 O7 117.8(2) .
C21 O7 Na1 O5 -14.3(3) 2_646
C21 O7 Na1 O4 166.7(3) .
C21 O7 Na1 O2 85.5(3) .
C21 O7 Na1 O8 91.0(5) .
C21 O7 Na1 O9 -96.5(3) .
