#------------------------------------------------------------------------------
#$Date: 2023-04-20 09:45:28 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/49/1514904.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_1514904
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_absolute_configuration ad
_chemical_formula_moiety         'C22 H33 O6 S, Na, H2 O'
_chemical_formula_sum            'C22 H35 Na O7 S'
_chemical_formula_weight         466.55
_chemical_name_systematic
;
?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.35356(14)
_cell_length_b                   22.3698(4)
_cell_length_c                   28.0780(6)
_cell_measurement_reflns_used    6457
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      66.9441
_cell_measurement_theta_min      3.1451
_cell_volume                     4618.77(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -1.00 25.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 57.0000 60.0000 26

2 omega 42.00 68.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 57.0000 -90.0000 26

3 omega -110.00 -64.00 1.0000 19.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -145.0000 -129.0000 46

4 omega -62.00 -21.00 1.0000 19.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -61.0000 150.0000 41

5 omega -119.00 -86.00 1.0000 19.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 178.0000 -180.0000 33

6 omega -110.00 -26.00 1.0000 19.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -57.0000 -60.0000 84

7 omega -3.00 57.00 1.0000 19.0000
omega____ theta____ kappa____ phi______ frames
- 55.8625 -57.0000 -90.0000 60

8 omega 43.00 83.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -45.0000 0.0000 40

9 omega 41.00 67.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -30.0000 30.0000 26

10 omega 83.00 159.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 30.0000 -30.0000 76

11 omega 40.00 70.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -94.0000 0.0000 30

12 omega 82.00 109.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -94.0000 0.0000 27

13 omega 42.00 90.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -30.0000 -60.0000 48

14 omega 39.00 90.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -30.0000 60.0000 51

15 omega 104.00 129.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 109.0000 -119.0000 25

16 omega 50.00 109.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -94.0000 90.0000 59

17 omega 39.00 68.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -30.0000 150.0000 29

18 omega 40.00 109.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -109.0000 -35.0000 69

19 omega -21.00 69.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 57.0000 -150.0000 90

20 omega 34.00 105.00 1.0000 19.0000
omega____ theta____ kappa____ phi______ frames
- 55.8625 57.0000 60.0000 71
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0401044000
_diffrn_orient_matrix_UB_12      0.0654860000
_diffrn_orient_matrix_UB_13      0.0132164000
_diffrn_orient_matrix_UB_21      0.0262493000
_diffrn_orient_matrix_UB_22      0.0151835000
_diffrn_orient_matrix_UB_23      -0.0530610000
_diffrn_orient_matrix_UB_31      -0.2041281000
_diffrn_orient_matrix_UB_32      0.0148495000
_diffrn_orient_matrix_UB_33      -0.0041964000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17225
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0601
_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)+(0.0799P)²+3.8546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                7536
_reflns_number_total             8245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sm27062e.txt
_cod_data_source_block           201207114
_cod_depositor_comments
;

2023-04-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H70 Na2 O14 S2'
_cod_original_formula_weight         933.10
_cod_original_formula_moiety         'C44 H66 Na2 O14 S2'
_cod_original_formula_units_Z            4
_cod_database_code               1514904
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.85853(13) 0.23737(4) 0.43010(3) 0.0385(2) Uani 1 1 d . . .
S1' S 0.8573(3) 0.43650(8) 0.52231(7) 0.0346(3) Uani 0.4971(15) 1 d P . 1
S1'A S 0.7562(3) 0.44181(7) 0.53249(7) 0.0346(3) Uani 0.5029(15) 1 d P . 2
Na1 Na 1.3111(7) 0.37976(19) 0.50158(17) 0.0692(9) Uani 0.583(4) 1 d P . 1
Na2 Na 0.7640(5) 0.30193(16) 0.52033(13) 0.0489(7) Uani 0.583(4) 1 d P . 1
O1 O 0.9723(4) 0.23002(12) 0.47241(9) 0.0494(7) Uani 1 1 d . . .
O1' O 0.7356(8) 0.3851(2) 0.5178(2) 0.0491(10) Uani 0.4971(15) 1 d P . 1
O1'A O 0.6037(8) 0.4007(2) 0.5353(2) 0.0491(10) Uani 0.5029(15) 1 d P . 2
O2 O 0.7342(4) 0.28705(13) 0.43513(9) 0.0522(7) Uani 1 1 d . . .
O2' O 1.0256(9) 0.4289(3) 0.4964(2) 0.0557(11) Uani 0.4971(15) 1 d P . 1
O2'A O 0.8878(10) 0.4219(3) 0.4972(3) 0.0557(11) Uani 0.5029(15) 1 d P . 2
O3 O 0.7713(4) 0.18153(13) 0.41762(10) 0.0527(7) Uani 1 1 d . . .
O3' O 0.8563(6) 0.45422(12) 0.57512(11) 0.0671(10) Uani 1 1 d . . .
O4 O 1.2431(5) 0.30614(14) 0.42795(12) 0.0667(9) Uani 1 1 d . . .
O4'A O 0.5696(8) 0.4360(3) 0.4369(2) 0.0537(10) Uani 0.5029(15) 1 d P . 2
O4' O 0.4294(8) 0.4660(3) 0.4605(2) 0.0537(10) Uani 0.4971(15) 1 d P . 1
O5 O 0.9622(6) 0.02163(16) 0.24281(13) 0.0801(11) Uani 1 1 d . . .
O5' O 0.7174(8) 0.6910(3) 0.68469(17) 0.1164(18) Uani 1 1 d . . .
O6 O 0.7977(5) 0.05957(14) 0.30157(11) 0.0655(9) Uani 1 1 d . . .
O6' O 0.8801(6) 0.6100(2) 0.66896(16) 0.0875(11) Uani 1 1 d . . .
O7 O 1.4906(4) 0.34909(12) 0.47290(10) 0.0456(6) Uani 1 1 d . . .
O8 O 0.9008(4) 0.32769(15) 0.59983(13) 0.0647(9) Uani 1 1 d . . .
C1 C 1.1485(6) 0.1960(2) 0.22222(15) 0.0540(10) Uani 1 1 d . . .
H1A H 1.1020 0.2290 0.2034 0.065 Uiso 1 1 calc R . .
H1B H 1.2767 0.2033 0.2279 0.065 Uiso 1 1 calc R . .
C1' C 0.6091(10) 0.7100(3) 0.5419(2) 0.092(2) Uani 1 1 d . . .
H1'A H 0.6697 0.7298 0.5156 0.110 Uiso 1 1 calc R . .
H1'B H 0.4814 0.7063 0.5337 0.110 Uiso 1 1 calc R . .
C1A C 0.6530(11) 0.4809(3) 0.4467(3) 0.0385(11) Uani 0.5029(15) 1 d P . 2
C1B C 0.6592(11) 0.5104(3) 0.5106(3) 0.0315(12) Uani 0.5029(15) 1 d P . 2
H1BA H 0.5462 0.5250 0.5250 0.038 Uiso 0.5029(15) 1 calc PR . 2
C21C C 0.784(7) 0.580(2) 0.7069(15) 0.17(3) Uani 0.38(3) 1 d P A 2
H21A H 0.7398 0.5414 0.6964 0.208 Uiso 0.38(3) 1 calc PR A 2
H21B H 0.6819 0.6039 0.7177 0.208 Uiso 0.38(3) 1 calc PR A 2
C22D C 0.922(4) 0.5733(16) 0.7452(11) 0.148(13) Uani 0.38(3) 1 d P A 2
H22A H 1.0388 0.5860 0.7337 0.221 Uiso 0.38(3) 1 calc PR A 2
H22B H 0.9289 0.5321 0.7547 0.221 Uiso 0.38(3) 1 calc PR A 2
H22C H 0.8881 0.5973 0.7721 0.221 Uiso 0.38(3) 1 calc PR A 2
C2 C 1.1283(7) 0.1380(2) 0.19353(16) 0.0637(12) Uani 1 1 d . . .
H2A H 1.1871 0.1427 0.1629 0.076 Uiso 1 1 calc R . .
H2B H 1.1887 0.1057 0.2103 0.076 Uiso 1 1 calc R . .
C2' C 0.6265(13) 0.7490(3) 0.5863(3) 0.121(3) Uani 1 1 d . . .
H2'A H 0.5832 0.7890 0.5791 0.146 Uiso 1 1 calc R . .
H2'B H 0.5504 0.7328 0.6114 0.146 Uiso 1 1 calc R . .
C3 C 0.9294(7) 0.1217(2) 0.18592(15) 0.0560(11) Uani 1 1 d . . .
H3A H 0.9233 0.0833 0.1699 0.067 Uiso 1 1 calc R . .
H3B H 0.8744 0.1512 0.1651 0.067 Uiso 1 1 calc R . .
C3' C 0.8200(12) 0.7525(3) 0.6036(3) 0.102(2) Uani 1 1 d . A .
H3'A H 0.8236 0.7761 0.6326 0.122 Uiso 1 1 calc R . .
H3'B H 0.8929 0.7730 0.5799 0.122 Uiso 1 1 calc R . .
C4 C 0.8181(6) 0.11814(18) 0.23212(14) 0.0457(9) Uani 1 1 d . . .
C4' C 0.9045(8) 0.6910(2) 0.6135(2) 0.0698(14) Uani 1 1 d . . .
C5 C 0.8455(5) 0.17839(16) 0.26018(12) 0.0369(7) Uani 1 1 d . . .
H5 H 0.8037 0.2095 0.2381 0.044 Uiso 1 1 calc R . .
C5' C 0.8847(6) 0.65301(17) 0.56758(17) 0.0510(10) Uani 1 1 d . . .
H5' H 0.9499 0.6759 0.5432 0.061 Uiso 1 1 calc R . .
C6 C 0.7283(5) 0.18665(16) 0.30438(12) 0.0372(7) Uani 1 1 d . . .
H6A H 0.7720 0.1606 0.3295 0.045 Uiso 1 1 calc R . .
H6B H 0.6039 0.1755 0.2972 0.045 Uiso 1 1 calc R . .
C6' C 0.9810(6) 0.59223(18) 0.56855(18) 0.0538(10) Uani 1 1 d . . .
H6'A H 0.9126 0.5644 0.5881 0.065 Uiso 1 1 calc R A .
H6'B H 1.1014 0.5966 0.5822 0.065 Uiso 1 1 calc R . .
C7 C 0.7337(4) 0.25149(15) 0.32139(12) 0.0336(7) Uani 1 1 d . . .
H7A H 0.6579 0.2553 0.3495 0.040 Uiso 1 1 calc R . .
H7B H 0.6821 0.2768 0.2968 0.040 Uiso 1 1 calc R . .
C7' C 0.9960(6) 0.56814(19) 0.51736(18) 0.0575(12) Uani 1 1 d . . .
H7'A H 1.0716 0.5952 0.4990 0.069 Uiso 1 1 calc R . .
H7'B H 1.0568 0.5297 0.5183 0.069 Uiso 1 1 calc R . .
C8 C 0.9252(4) 0.27389(15) 0.33325(12) 0.0324(7) Uani 1 1 d . . .
C8' C 0.8152(6) 0.56073(17) 0.49187(17) 0.0524(11) Uani 1 1 d . . .
C9 C 1.0534(5) 0.25960(18) 0.29019(13) 0.0395(8) Uani 1 1 d . . .
H9 H 1.0098 0.2849 0.2641 0.047 Uiso 1 1 calc R . .
C9' C 0.7031(6) 0.61897(18) 0.49709(16) 0.0512(10) Uani 1 1 d . . .
H9' H 0.7695 0.6486 0.4782 0.061 Uiso 1 1 calc R . .
C10 C 1.0479(5) 0.19461(18) 0.27045(13) 0.0406(8) Uani 1 1 d . . .
C10' C 0.6903(6) 0.6470(2) 0.54786(17) 0.0573(11) Uani 1 1 d . . .
C11 C 1.2487(5) 0.2820(2) 0.30099(16) 0.0517(10) Uani 1 1 d . . .
H11A H 1.3042 0.2558 0.3244 0.062 Uiso 1 1 calc R . .
H11B H 1.3208 0.2799 0.2721 0.062 Uiso 1 1 calc R . .
C11' C 0.5196(7) 0.6122(3) 0.47160(19) 0.0808(17) Uani 1 1 d . . .
H11C H 0.4612 0.6510 0.4698 0.097 Uiso 1 1 calc R . .
H11D H 0.4419 0.5862 0.4903 0.097 Uiso 1 1 calc R . .
C12 C 1.2513(6) 0.3464(2) 0.31989(16) 0.0547(10) Uani 1 1 d . . .
H12A H 1.2265 0.3736 0.2938 0.066 Uiso 1 1 calc R . .
H12B H 1.3718 0.3553 0.3320 0.066 Uiso 1 1 calc R . .
C12' C 0.5373(8) 0.5864(3) 0.42106(18) 0.0749(16) Uani 1 1 d . . .
H12C H 0.4180 0.5740 0.4101 0.090 Uiso 1 1 calc R . .
H12D H 0.5800 0.6177 0.3999 0.090 Uiso 1 1 calc R . .
C13 C 1.1106(5) 0.35670(17) 0.35977(14) 0.0435(9) Uani 1 1 d . . .
C13' C 0.6673(9) 0.53317(19) 0.41797(19) 0.0760(17) Uani 1 1 d . . .
C14 C 0.9230(5) 0.34244(16) 0.33995(14) 0.0395(8) Uani 1 1 d . . .
H14A H 0.9032 0.3626 0.3098 0.047 Uiso 1 1 calc R . .
H14B H 0.8285 0.3543 0.3621 0.047 Uiso 1 1 calc R . .
C14' C 0.8487(8) 0.55126(18) 0.43816(18) 0.0659(13) Uani 1 1 d . . .
H14C H 0.8915 0.5879 0.4234 0.079 Uiso 1 1 calc R . .
H14D H 0.9384 0.5201 0.4330 0.079 Uiso 1 1 calc R . .
C15 C 1.0121(5) 0.25391(15) 0.38159(12) 0.0350(7) Uani 1 1 d . . .
H15 H 1.0880 0.2187 0.3757 0.042 Uiso 1 1 calc R . .
C15' C 0.7316(10) 0.4988(3) 0.4957(3) 0.0315(12) Uani 0.4971(15) 1 d P . 1
H15' H 0.6661 0.5081 0.5252 0.038 Uiso 0.4971(15) 1 calc PR . 1
C16 C 1.1368(5) 0.30654(16) 0.39515(13) 0.0405(8) Uani 1 1 d . . .
C16' C 0.5565(11) 0.4990(3) 0.4647(3) 0.0385(11) Uani 0.4971(15) 1 d P . 1
C17 C 1.1323(7) 0.41881(18) 0.38170(18) 0.0593(12) Uani 1 1 d . . .
H17A H 1.1224 0.4486 0.3572 0.089 Uiso 1 1 calc R . .
H17B H 1.2493 0.4218 0.3967 0.089 Uiso 1 1 calc R . .
H17C H 1.0388 0.4251 0.4050 0.089 Uiso 1 1 calc R . .
C17' C 0.6648(13) 0.5058(2) 0.3685(2) 0.111(3) Uani 1 1 d . . .
H17D H 0.7033 0.5351 0.3456 0.167 Uiso 1 1 calc R . .
H17E H 0.5436 0.4929 0.3610 0.167 Uiso 1 1 calc R . .
H17F H 0.7458 0.4722 0.3676 0.167 Uiso 1 1 calc R . .
C18 C 0.6162(6) 0.1105(2) 0.21877(15) 0.0545(11) Uani 1 1 d . . .
H18A H 0.5463 0.1033 0.2471 0.082 Uiso 1 1 calc R . .
H18B H 0.6032 0.0773 0.1974 0.082 Uiso 1 1 calc R . .
H18C H 0.5733 0.1463 0.2035 0.082 Uiso 1 1 calc R . .
C18' C 1.1069(9) 0.7010(3) 0.6249(3) 0.097(2) Uani 1 1 d . A .
H18D H 1.1178 0.7281 0.6513 0.146 Uiso 1 1 calc R . .
H18E H 1.1669 0.7177 0.5976 0.146 Uiso 1 1 calc R . .
H18F H 1.1624 0.6635 0.6331 0.146 Uiso 1 1 calc R . .
C19 C 0.8705(7) 0.0615(2) 0.25861(15) 0.0548(10) Uani 1 1 d . . .
C19' C 0.8208(8) 0.6647(3) 0.6588(2) 0.0753(15) Uani 1 1 d . A .
C20 C 1.1391(5) 0.14897(18) 0.30348(15) 0.0482(9) Uani 1 1 d . . .
H20A H 1.0638 0.1425 0.3309 0.072 Uiso 1 1 calc R . .
H20B H 1.2555 0.1639 0.3134 0.072 Uiso 1 1 calc R . .
H20C H 1.1552 0.1119 0.2868 0.072 Uiso 1 1 calc R . .
C20' C 0.5679(7) 0.6117(3) 0.5813(2) 0.0832(18) Uani 1 1 d . . .
H20D H 0.4491 0.6080 0.5674 0.125 Uiso 1 1 calc R . .
H20E H 0.5589 0.6322 0.6112 0.125 Uiso 1 1 calc R . .
H20F H 0.6185 0.5727 0.5863 0.125 Uiso 1 1 calc R . .
C21 C 0.8515(11) 0.0105(2) 0.3328(2) 0.0848(17) Uani 1 1 d . . .
H21C H 0.7928 -0.0262 0.3228 0.102 Uiso 1 1 calc R . .
H21D H 0.9821 0.0048 0.3313 0.102 Uiso 1 1 calc R . .
C21' C 0.811(3) 0.5815(12) 0.7145(9) 0.110(8) Uani 0.62(3) 1 d P A 1
H21E H 0.8381 0.6075 0.7412 0.131 Uiso 0.62(3) 1 calc PR A 1
H21F H 0.6801 0.5769 0.7126 0.131 Uiso 0.62(3) 1 calc PR A 1
C22 C 0.7973(11) 0.0254(3) 0.3810(2) 0.095(2) Uani 1 1 d . . .
H22D H 0.6670 0.0269 0.3828 0.142 Uiso 1 1 calc R . .
H22E H 0.8467 0.0637 0.3895 0.142 Uiso 1 1 calc R . .
H22F H 0.8422 -0.0045 0.4025 0.142 Uiso 1 1 calc R . .
C22' C 0.887(2) 0.5288(8) 0.7216(7) 0.127(8) Uani 0.62(3) 1 d P A 1
H22G H 0.8913 0.5073 0.6921 0.190 Uiso 0.62(3) 1 calc PR A 1
H22H H 0.8162 0.5067 0.7443 0.190 Uiso 0.62(3) 1 calc PR A 1
H22I H 1.0080 0.5342 0.7336 0.190 Uiso 0.62(3) 1 calc PR A 1
Na2A Na 0.8255(7) 0.2852(2) 0.53595(19) 0.0489(7) Uani 0.417(4) 1 d P . 2
Na1A Na 1.2752(10) 0.4046(3) 0.5128(3) 0.0692(9) Uani 0.417(4) 1 d P . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
Na2 S1 Na1 82.26(10) . 3_456
Na2 S1 Na2A 13.28(8) . .
O1 S1 Na1 59.59(14) . 3_456
O1 S1 Na2 60.02(14) . .
O1 S1 C15 106.11(17) . .
O1 S1 Na2A 47.14(16) . .
O2 S1 Na1 119.45(15) . 3_456
O2 S1 Na2 53.18(14) . .
O2 S1 O1 111.65(16) . .
O2 S1 O3 113.99(19) . .
O2 S1 C15 108.14(17) . .
O2 S1 Na2A 66.44(15) . .
O3 S1 Na1 53.30(14) . 3_456
O3 S1 Na2 121.17(14) . .
O3 S1 O1 110.69(17) . .
O3 S1 C15 105.74(16) . .
O3 S1 Na2A 118.99(16) . .
C15 S1 Na1 132.34(14) . 3_456
C15 S1 Na2 133.08(13) . .
C15 S1 Na2A 133.28(14) . .
Na2A S1 Na1 73.25(12) . 3_456
O1' S1' Na2 25.3(2) . .
O1' S1' O3' 106.5(3) . .
O1' S1' C15' 104.7(3) . .
O2' S1' Na2 93.8(3) . .
O2' S1' O1' 112.8(4) . .
O2' S1' O3' 121.4(3) . .
O2' S1' C15' 108.4(4) . .
O3' S1' Na2 105.56(15) . .
O3' S1' C15' 101.2(3) . .
C15' S1' Na2 128.5(3) . .
O1'A S1'A O2'A 110.9(4) . .
O1'A S1'A C1B 104.6(3) . .
O2'A S1'A C1B 107.0(4) . .
O3' S1'A O1'A 118.3(3) . .
O3' S1'A O2'A 106.6(4) . .
O3' S1'A C1B 108.9(3) . .
S1 Na1 Na2 46.06(7) 3_556 3_556
S1 Na1 Na2 57.09(9) 3_556 1_655
Na2 Na1 Na2 69.04(10) 1_655 3_556
O1 Na1 S1 26.54(7) 3_556 3_556
O1 Na1 Na2 38.44(9) 3_556 3_556
O1 Na1 Na2 36.52(10) 3_556 1_655
O2' Na1 S1 120.2(2) . 3_556
O2' Na1 Na2 111.9(2) . 3_556
O2' Na1 Na2 175.6(3) . 1_655
O2' Na1 O1 142.2(3) . 3_556
O2' Na1 O3 101.2(2) . 3_556
O2' Na1 O4 94.1(2) . .
O2' Na1 O4' 85.4(3) . 1_655
O3 Na1 S1 25.80(7) 3_556 3_556
O3 Na1 Na2 75.08(14) 3_556 1_655
O3 Na1 Na2 67.12(11) 3_556 3_556
O3 Na1 O1 51.60(11) 3_556 3_556
O3 Na1 O4 108.58(18) 3_556 .
O4 Na1 S1 88.86(14) . 3_556
O4 Na1 Na2 42.83(11) . 3_556
O4 Na1 Na2 89.36(15) . 1_655
O4 Na1 O1 75.19(14) . 3_556
O4' Na1 S1 152.2(2) 1_655 3_556
O4' Na1 Na2 138.4(2) 1_655 3_556
O4' Na1 Na2 96.7(2) 1_655 1_655
O4' Na1 O1 131.9(3) 1_655 3_556
O4' Na1 O3 149.1(2) 1_655 3_556
O4' Na1 O4 100.9(2) 1_655 .
O7 Na1 S1 82.58(18) . 3_556
O7 Na1 Na2 66.10(18) . 3_556
O7 Na1 Na2 36.39(15) . 1_655
O7 Na1 O1 56.12(16) . 3_556
O7 Na1 O2' 148.0(3) . .
O7 Na1 O3 106.4(2) . 3_556
O7 Na1 O4 62.03(18) . .
O7 Na1 O4' 79.3(3) . 1_655
S1 Na2 S1' 115.68(12) . .
S1 Na2 Na1 51.68(8) . 3_456
S1 Na2 Na1 107.89(12) . 1_455
S1' Na2 Na1 160.84(14) . 3_456
S1' Na2 Na1 75.53(12) . 1_455
Na1 Na2 Na1 120.32(14) 1_455 3_456
O1 Na2 S1 98.24(14) 3_456 .
O1 Na2 S1 29.19(7) . .
O1 Na2 S1' 121.00(16) 3_456 .
O1 Na2 S1' 118.83(14) . .
O1 Na2 Na1 77.44(13) 3_456 3_456
O1 Na2 Na1 136.88(14) . 1_455
O1 Na2 Na1 47.74(12) 3_456 1_455
O1 Na2 Na1 42.52(11) . 3_456
O1 Na2 O1 114.13(14) 3_456 .
O1 Na2 O2 87.70(16) 3_456 .
O1 Na2 O4 76.61(13) . 3_456
O1 Na2 O4 68.46(14) 3_456 3_456
O1 Na2 O7 56.62(13) 3_456 1_455
O1 Na2 O7 115.89(15) . 1_455
O1 Na2 O8 111.73(17) 3_456 .
O1' Na2 S1 118.2(2) . .
O1' Na2 S1' 19.49(19) . .
O1' Na2 Na1 169.1(3) . 3_456
O1' Na2 Na1 56.0(2) . 1_455
O1' Na2 O1 131.4(3) . .
O1' Na2 O1 102.2(3) . 3_456
O1' Na2 O2 95.1(2) . .
O1' Na2 O4 149.7(3) . 3_456
O1' Na2 O7 59.8(2) . 1_455
O1' Na2 O8 81.4(2) . .
O2 Na2 S1 28.51(8) . .
O2 Na2 S1' 99.88(15) . .
O2 Na2 Na1 74.05(12) . 3_456
O2 Na2 Na1 81.18(13) . 1_455
O2 Na2 O1 57.13(11) . .
O2 Na2 O4 112.63(16) . 3_456
O2 Na2 O7 59.12(13) . 1_455
O2 Na2 O8 160.57(18) . .
O4 Na2 S1 92.00(12) 3_456 .
O4 Na2 S1' 146.86(16) 3_456 .
O4 Na2 Na1 114.59(14) 3_456 1_455
O4 Na2 Na1 40.35(10) 3_456 3_456
O7 Na2 S1 86.71(12) 1_455 .
O7 Na2 S1' 77.75(12) 1_455 .
O7 Na2 Na1 22.42(10) 1_455 1_455
O7 Na2 Na1 112.55(14) 1_455 3_456
O7 Na2 O4 124.16(16) 1_455 3_456
O8 Na2 S1 140.15(16) . .
O8 Na2 S1' 70.85(11) . .
O8 Na2 Na1 111.65(15) . 1_455
O8 Na2 Na1 108.94(17) . 3_456
O8 Na2 O1 111.46(17) . .
O8 Na2 O4 76.21(15) . 3_456
O8 Na2 O7 131.50(17) . 1_455
S1 O1 Na1 93.87(17) . 3_456
S1 O1 Na2 90.78(16) . .
S1 O1 Na2 130.5(2) . 3_556
S1 O1 Na2A 106.6(2) . .
S1 O1 Na2A 120.5(2) . 3_556
Na2 O1 Na1 99.03(16) . 3_456
Na2 O1 Na1 95.73(17) 3_556 3_456
Na2 O1 Na2 134.89(14) 3_556 .
Na2 O1 Na2A 15.00(13) 3_556 3_556
Na2 O1 Na2A 121.01(18) 3_556 .
Na2 O1 Na2A 135.15(19) . 3_556
Na2A O1 Na1 93.76(18) . 3_456
Na2A O1 Na1 108.98(18) 3_556 3_456
Na2A O1 Na2 16.31(11) . .
Na2A O1 Na2A 124.86(17) . 3_556
S1' O1' Na2 135.2(4) . .
S1'A O1'A Na1A 135.3(3) . 1_455
S1 O2 Na2 98.31(17) . .
S1 O2 Na2A 86.46(16) . .
Na2 O2 Na2A 11.87(12) . .
S1' O2' Na1 141.2(4) . .
S1'A O2'A Na1A 126.2(5) . .
S1 O3 Na1 100.90(17) . 3_456
S1 O3 Na1A 115.4(2) . 3_456
Na1 O3 Na1A 14.58(12) 3_456 3_456
S1'A O3' S1' 31.24(11) . .
Na1 O4 Na2 96.82(15) . 3_556
C16 O4 Na1 134.6(3) . .
C16 O4 Na2 115.7(3) . 3_556
C16 O4 Na2A 120.0(3) . 3_556
Na2A O4 Na1 98.76(19) 3_556 .
Na2A O4 Na2 12.61(13) 3_556 3_556
C16' O4' Na1 136.8(5) . 1_455
C19 O6 C21 117.6(4) . .
C21C O6' C21' 11(2) . .
C19' O6' C21C 115(2) . .
C19' O6' C21' 117.3(9) . .
Na1 O7 Na2 121.2(2) . 1_655
Na1 O7 Na1A 9.3(3) . .
Na1A O7 Na2 119.7(2) . 1_655
Na2A O8 Na2 15.14(15) . .
H1A C1 H1B 107.7 . .
C2 C1 H1A 108.9 . .
C2 C1 H1B 108.9 . .
C2 C1 C10 113.4(4) . .
C10 C1 H1A 108.9 . .
C10 C1 H1B 108.9 . .
H1'A C1' H1'B 107.7 . .
C2' C1' H1'A 108.8 . .
C2' C1' H1'B 108.8 . .
C2' C1' C10' 113.7(5) . .
C10' C1' H1'A 108.8 . .
C10' C1' H1'B 108.8 . .
O4'A C1A C1B 120.8(6) . .
O4'A C1A C13' 126.2(6) . .
C13' C1A C1B 104.3(5) . .
S1'A C1B C1A 92.1(4) . .
S1'A C1B H1BA 118.7 . .
C1A C1B H1BA 118.7 . .
C8' C1B S1'A 113.9(4) . .
C8' C1B C1A 87.3(4) . .
C8' C1B H1BA 118.7 . .
O6' C21C H21A 110.9 . .
O6' C21C H21B 110.9 . .
O6' C21C C22D 104(3) . .
H21A C21C H21B 108.9 . .
C22D C21C H21A 110.9 . .
C22D C21C H21B 110.9 . .
C21C C22D H22A 109.5 . .
C21C C22D H22B 109.5 . .
C21C C22D H22C 109.5 . .
H22A C22D H22B 109.5 . .
H22A C22D H22C 109.5 . .
H22B C22D H22C 109.5 . .
C1 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C3 C2 C1 111.7(4) . .
C3 C2 H2A 109.3 . .
C3 C2 H2B 109.3 . .
C1' C2' H2'A 109.3 . .
C1' C2' H2'B 109.3 . .
H2'A C2' H2'B 107.9 . .
C3' C2' C1' 111.8(6) . .
C3' C2' H2'A 109.3 . .
C3' C2' H2'B 109.3 . .
C2 C3 H3A 108.8 . .
C2 C3 H3B 108.8 . .
C2 C3 C4 113.9(3) . .
H3A C3 H3B 107.7 . .
C4 C3 H3A 108.8 . .
C4 C3 H3B 108.8 . .
C2' C3' H3'A 108.9 . .
C2' C3' H3'B 108.9 . .
C2' C3' C4' 113.3(6) . .
H3'A C3' H3'B 107.7 . .
C4' C3' H3'A 108.9 . .
C4' C3' H3'B 108.9 . .
C3 C4 C5 108.1(3) . .
C3 C4 C18 108.3(3) . .
C18 C4 C5 109.9(3) . .
C19 C4 C3 108.8(4) . .
C19 C4 C5 115.9(3) . .
C19 C4 C18 105.8(4) . .
C3' C4' C5' 107.6(5) . .
C3' C4' C18' 107.4(5) . .
C18' C4' C5' 110.1(4) . .
C19' C4' C3' 109.4(5) . .
C19' C4' C5' 116.3(4) . .
C19' C4' C18' 105.7(6) . .
C4 C5 H5 104.5 . .
C6 C5 C4 116.1(3) . .
C6 C5 H5 104.5 . .
C6 C5 C10 111.2(3) . .
C10 C5 C4 114.5(3) . .
C10 C5 H5 104.5 . .
C4' C5' H5' 104.4 . .
C6' C5' C4' 115.3(4) . .
C6' C5' H5' 104.4 . .
C6' C5' C10' 111.0(3) . .
C10' C5' C4' 115.7(4) . .
C10' C5' H5' 104.4 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 C7 110.8(3) . .
H6A C6 H6B 108.1 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
C5' C6' H6'A 109.9 . .
C5' C6' H6'B 109.9 . .
C5' C6' C7' 109.1(4) . .
H6'A C6' H6'B 108.3 . .
C7' C6' H6'A 109.9 . .
C7' C6' H6'B 109.9 . .
C6 C7 H7A 108.8 . .
C6 C7 H7B 108.8 . .
C6 C7 C8 113.7(3) . .
H7A C7 H7B 107.7 . .
C8 C7 H7A 108.8 . .
C8 C7 H7B 108.8 . .
C6' C7' H7'A 108.6 . .
C6' C7' H7'B 108.6 . .
H7'A C7' H7'B 107.6 . .
C8' C7' C6' 114.6(4) . .
C8' C7' H7'A 108.6 . .
C8' C7' H7'B 108.6 . .
C7 C8 C9 108.6(3) . .
C7 C8 C14 110.0(3) . .
C7 C8 C15 118.1(3) . .
C14 C8 C9 107.6(3) . .
C14 C8 C15 100.5(3) . .
C15 C8 C9 111.4(3) . .
C7' C8' C1B 121.3(4) . .
C7' C8' C9' 109.2(3) . .
C7' C8' C14' 109.6(4) . .
C9' C8' C1B 99.8(4) . .
C14' C8' C1B 108.8(4) . .
C14' C8' C9' 107.1(3) . .
C15' C8' C1B 25.4(3) . .
C15' C8' C7' 114.8(4) . .
C15' C8' C9' 123.0(4) . .
C15' C8' C14' 90.5(4) . .
C8 C9 H9 105.3 . .
C10 C9 C8 116.7(3) . .
C10 C9 H9 105.3 . .
C11 C9 C8 109.9(3) . .
C11 C9 H9 105.3 . .
C11 C9 C10 113.3(3) . .
C8' C9' H9' 104.6 . .
C8' C9' C10' 117.2(4) . .
C10' C9' H9' 104.6 . .
C11' C9' C8' 109.9(4) . .
C11' C9' H9' 104.6 . .
C11' C9' C10' 114.4(4) . .
C1 C10 C5 107.4(3) . .
C1 C10 C9 106.3(3) . .
C9 C10 C5 108.0(3) . .
C20 C10 C1 109.5(3) . .
C20 C10 C5 112.0(3) . .
C20 C10 C9 113.3(3) . .
C1' C10' C9' 106.9(4) . .
C5' C10' C1' 108.6(5) . .
C5' C10' C9' 107.9(3) . .
C20' C10' C1' 108.2(5) . .
C20' C10' C5' 111.9(4) . .
C20' C10' C9' 113.0(4) . .
C9 C11 H11A 109.1 . .
C9 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C12 C11 C9 112.4(3) . .
C12 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
C9' C11' H11C 109.0 . .
C9' C11' H11D 109.0 . .
C9' C11' C12' 113.1(5) . .
H11C C11' H11D 107.8 . .
C12' C11' H11C 109.0 . .
C12' C11' H11D 109.0 . .
C11 C12 H12A 109.1 . .
C11 C12 H12B 109.1 . .
C11 C12 C13 112.5(3) . .
H12A C12 H12B 107.8 . .
C13 C12 H12A 109.1 . .
C13 C12 H12B 109.1 . .
C11' C12' H12C 108.9 . .
C11' C12' H12D 108.9 . .
H12C C12' H12D 107.7 . .
C13' C12' C11' 113.4(4) . .
C13' C12' H12C 108.9 . .
C13' C12' H12D 108.9 . .
C14 C13 C12 108.2(3) . .
C14 C13 C17 115.6(3) . .
C16 C13 C12 106.3(3) . .
C16 C13 C14 101.6(3) . .
C16 C13 C17 113.4(3) . .
C17 C13 C12 111.0(4) . .
C1A C13' C12' 124.1(6) . .
C1A C13' C14' 94.2(5) . .
C1A C13' C16' 33.9(4) . .
C1A C13' C17' 100.7(5) . .
C12' C13' C16' 90.4(5) . .
C14' C13' C12' 108.8(4) . .
C14' C13' C16' 104.6(4) . .
C14' C13' C17' 117.6(6) . .
C17' C13' C12' 111.0(4) . .
C17' C13' C16' 120.8(5) . .
C8 C14 H14A 110.9 . .
C8 C14 H14B 110.9 . .
C13 C14 C8 104.1(3) . .
C13 C14 H14A 110.9 . .
C13 C14 H14B 110.9 . .
H14A C14 H14B 109.0 . .
C8' C14' H14C 110.7 . .
C8' C14' H14D 110.7 . .
C13' C14' C8' 105.3(5) . .
C13' C14' H14C 110.7 . .
C13' C14' H14D 110.7 . .
H14C C14' H14D 108.8 . .
S1 C15 H15 108.5 . .
C8 C15 S1 117.2(2) . .
C8 C15 H15 108.5 . .
C16 C15 S1 110.0(2) . .
C16 C15 C8 103.8(3) . .
C16 C15 H15 108.5 . .
S1' C15' H15' 93.7 . .
C8' C15' S1' 121.2(5) . .
C8' C15' H15' 93.7 . .
C8' C15' C16' 107.0(5) . .
C16' C15' S1' 130.4(5) . .
C16' C15' H15' 93.7 . .
O4 C16 C13 126.1(4) . .
O4 C16 C15 124.6(4) . .
C13 C16 C15 109.2(3) . .
O4' C16' C13' 124.6(6) . .
O4' C16' C15' 134.4(7) . .
C15' C16' C13' 92.1(5) . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13' C17' H17D 109.5 . .
C13' C17' H17E 109.5 . .
C13' C17' H17F 109.5 . .
H17D C17' H17E 109.5 . .
H17D C17' H17F 109.5 . .
H17E C17' H17F 109.5 . .
C4 C18 H18A 109.5 . .
C4 C18 H18B 109.5 . .
C4 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C4' C18' H18D 109.5 . .
C4' C18' H18E 109.5 . .
C4' C18' H18F 109.5 . .
H18D C18' H18E 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
O5 C19 O6 122.7(5) . .
O5 C19 C4 125.5(4) . .
O6 C19 C4 111.8(4) . .
O5' C19' O6' 121.7(6) . .
O5' C19' C4' 124.6(6) . .
O6' C19' C4' 113.6(5) . .
C10 C20 H20A 109.5 . .
C10 C20 H20B 109.5 . .
C10 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C10' C20' H20D 109.5 . .
C10' C20' H20E 109.5 . .
C10' C20' H20F 109.5 . .
H20D C20' H20E 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
O6 C21 H21C 110.0 . .
O6 C21 H21D 110.0 . .
H21C C21 H21D 108.4 . .
C22 C21 O6 108.3(5) . .
C22 C21 H21C 110.0 . .
C22 C21 H21D 110.0 . .
O6' C21' H21E 109.4 . .
O6' C21' H21F 109.4 . .
H21E C21' H21F 108.0 . .
C22' C21' O6' 111.2(14) . .
C22' C21' H21E 109.4 . .
C22' C21' H21F 109.4 . .
C21 C22 H22D 109.5 . .
C21 C22 H22E 109.5 . .
C21 C22 H22F 109.5 . .
H22D C22 H22E 109.5 . .
H22D C22 H22F 109.5 . .
H22E C22 H22F 109.5 . .
O1 Na2A S1 87.03(16) 3_456 .
O1 Na2A S1 26.25(8) . .
O1 Na2A O1 108.0(2) . 3_456
O1 Na2A O2 52.68(13) . .
O1 Na2A O2 71.76(16) 3_456 .
O2 Na2A S1 27.10(7) . .
O4 Na2A S1 97.47(18) 3_456 .
O4 Na2A O1 89.4(2) 3_456 .
O4 Na2A O1 70.88(18) 3_456 3_456
O4 Na2A O2 111.8(2) 3_456 .
O8 Na2A S1 158.8(2) . .
O8 Na2A O1 137.8(3) . .
O8 Na2A O1 113.2(2) . 3_456
O8 Na2A O2 152.1(3) . .
O8 Na2A O4 95.3(2) . 3_456
O1'A Na1A O2'A 171.8(3) 1_655 .
O1'A Na1A O3 78.8(2) 1_655 3_556
O3 Na1A O2'A 101.0(3) 3_556 .
O7 Na1A O1'A 55.9(2) . 1_655
O7 Na1A O2'A 132.2(3) . .
O7 Na1A O3 88.6(2) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 Na1 3.266(5) 3_456
S1 Na2 2.998(3) .
S1 O1 1.462(3) .
S1 O2 1.446(3) .
S1 O3 1.447(3) .
S1 C15 1.808(4) .
S1 Na2A 3.168(5) .
S1' Na2 3.088(4) .
S1' O1' 1.461(6) .
S1' O2' 1.446(7) .
S1' O3' 1.535(4) .
S1' C15' 1.832(7) .
S1'A O1'A 1.452(6) .
S1'A O2'A 1.454(7) .
S1'A O3' 1.432(3) .
S1'A C1B 1.799(7) .
Na1 S1 3.266(5) 3_556
Na1 Na2 4.125(5) 3_556
Na1 Na2 3.795(7) 1_655
Na1 O1 2.823(5) 3_556
Na1 O2' 2.375(8) .
Na1 O3 2.667(5) 3_556
Na1 O4 2.690(5) .
Na1 O4' 2.410(7) 1_655
Na1 O7 1.692(6) .
Na2 Na1 3.795(7) 1_455
Na2 Na1 4.125(5) 3_456
Na2 O1 2.270(4) 3_456
Na2 O1 2.597(4) .
Na2 O1' 1.875(6) .
Na2 O2 2.425(4) .
Na2 O4 2.824(5) 3_456
Na2 O7 2.632(5) 1_455
Na2 O8 2.515(5) .
O1 Na1 2.823(5) 3_456
O1 Na2 2.270(4) 3_556
O1 Na2A 2.423(6) .
O1 Na2A 2.630(6) 3_556
O1'A Na1A 2.498(10) 1_455
O2 Na2A 2.910(6) .
O2'A Na1A 2.908(10) .
O3 Na1 2.667(5) 3_456
O3 Na1A 2.743(7) 3_456
O4 Na2 2.824(5) 3_556
O4 C16 1.208(5) .
O4 Na2A 2.361(6) 3_556
O4'A C1A 1.208(9) .
O4' Na1 2.410(7) 1_455
O4' C16' 1.197(9) .
O5 C19 1.203(6) .
O5' C19' 1.205(7) .
O6 C19 1.320(6) .
O6 C21 1.459(6) .
O6' C21C 1.44(4) .
O6' C19' 1.330(7) .
O6' C21' 1.52(2) .
O7 Na2 2.632(5) 1_655
O7 Na1A 2.304(7) .
O8 Na2A 2.104(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.535(6) .
C1 C10 1.543(5) .
C1' H1'A 0.9700 .
C1' H1'B 0.9700 .
C1' C2' 1.528(10) .
C1' C10' 1.540(7) .
C1A C1B 1.914(10) .
C1A C13' 1.424(8) .
C1B H1BA 0.9800 .
C1B C8' 1.692(8) .
C21C H21A 0.9700 .
C21C H21B 0.9700 .
C21C C22D 1.49(6) .
C22D H22A 0.9600 .
C22D H22B 0.9600 .
C22D H22C 0.9600 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.522(7) .
C2' H2'A 0.9700 .
C2' H2'B 0.9700 .
C2' C3' 1.506(12) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.536(6) .
C3' H3'A 0.9700 .
C3' H3'B 0.9700 .
C3' C4' 1.534(8) .
C4 C5 1.574(5) .
C4 C18 1.541(6) .
C4 C19 1.519(6) .
C4' C5' 1.551(7) .
C4' C18' 1.540(8) .
C4' C19' 1.531(8) .
C5 H5 0.9800 .
C5 C6 1.522(5) .
C5 C10 1.558(5) .
C5' H5' 0.9800 .
C5' C6' 1.533(6) .
C5' C10' 1.538(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.528(5) .
C6' H6'A 0.9700 .
C6' H6'B 0.9700 .
C6' C7' 1.539(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.532(5) .
C7' H7'A 0.9700 .
C7' H7'B 0.9700 .
C7' C8' 1.519(6) .
C8 C9 1.566(5) .
C8 C14 1.545(5) .
C8 C15 1.565(4) .
C8' C9' 1.549(6) .
C8' C14' 1.543(7) .
C8' C15' 1.519(8) .
C9 H9 0.9800 .
C9 C10 1.556(5) .
C9 C11 1.550(5) .
C9' H9' 0.9800 .
C9' C10' 1.560(7) .
C9' C11' 1.535(7) .
C10 C20 1.534(6) .
C10' C20' 1.521(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.536(6) .
C11' H11C 0.9700 .
C11' H11D 0.9700 .
C11' C12' 1.537(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.542(6) .
C12' H12C 0.9700 .
C12' H12D 0.9700 .
C12' C13' 1.530(8) .
C13 C14 1.521(5) .
C13 C16 1.511(5) .
C13 C17 1.528(5) .
C13' C14' 1.505(7) .
C13' C16' 1.723(9) .
C13' C17' 1.518(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14' H14C 0.9700 .
C14' H14D 0.9700 .
C15 H15 0.9800 .
C15 C16 1.540(5) .
C15' H15' 0.9800 .
C15' C16' 1.554(11) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C17' H17D 0.9600 .
C17' H17E 0.9600 .
C17' H17F 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C18' H18D 0.9600 .
C18' H18E 0.9600 .
C18' H18F 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C20' H20D 0.9600 .
C20' H20E 0.9600 .
C20' H20F 0.9600 .
C21 H21C 0.9700 .
C21 H21D 0.9700 .
C21 C22 1.450(8) .
C21' H21E 0.9700 .
C21' H21F 0.9700 .
C21' C22' 1.32(3) .
C22 H22D 0.9600 .
C22 H22E 0.9600 .
C22 H22F 0.9600 .
C22' H22G 0.9600 .
C22' H22H 0.9600 .
C22' H22I 0.9600 .
Na2A O1 2.630(6) 3_456
Na2A O4 2.361(6) 3_456
Na1A O1'A 2.498(10) 1_655
Na1A O3 2.743(7) 3_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S1 Na1 O2' S1' 21.9(8) 3_556 .
S1 Na1 O4 Na2 1.96(15) 3_556 3_556
S1 Na1 O4 C16 138.9(4) 3_556 .
S1 Na1 O4 Na2A -10.62(19) 3_556 3_556
S1 Na1 O7 Na2 -41.7(2) 3_556 1_655
S1 Na1 O7 Na1A -125.1(19) 3_556 .
S1 Na2 O1 Na1 -94.05(17) . 3_456
S1 Na2 O1 Na2 158.4(3) . 3_556
S1 Na2 O1 Na2A -166.2(6) . .
S1 Na2 O1 Na2A 137.1(3) . 3_556
S1 Na2 O1' S1' -87.7(6) . .
S1 Na2 O2 Na2A -3.1(8) . .
S1 Na2 O8 Na2A -35.6(6) . .
S1 O1 Na2A O1 38.7(2) . 3_456
S1 O1 Na2A O2 -9.92(14) . .
S1 O1 Na2A O4 108.4(2) . 3_456
S1 O1 Na2A O8 -154.4(4) . .
S1 O2 Na2A O1 9.63(14) . .
S1 O2 Na2A O1 -121.61(18) . 3_456
S1 O2 Na2A O4 -61.8(2) . 3_456
S1 O2 Na2A O8 133.0(5) . .
S1 C15 C16 O4 61.7(5) . .
S1 C15 C16 C13 -120.8(3) . .
S1' Na2 O1 S1 -91.66(19) . .
S1' Na2 O1 Na1 174.29(17) . 3_456
S1' Na2 O1 Na2 66.77(19) . 3_556
S1' Na2 O1 Na2A 45.5(3) . 3_556
S1' Na2 O1 Na2A 102.1(6) . .
S1' Na2 O2 S1 126.94(16) . .
S1' Na2 O2 Na2A 123.9(8) . .
S1' Na2 O8 Na2A -143.1(7) . .
S1' C15' C16' O4' 25.7(14) . .
S1' C15' C16' C13' -120.5(6) . .
S1'A O2'A Na1A O1'A -27(3) . 1_655
S1'A O2'A Na1A O3 60.6(5) . 3_556
S1'A O2'A Na1A O7 158.8(4) . .
S1'A C1B C8' C7' -36.9(6) . .
S1'A C1B C8' C9' -156.6(4) . .
S1'A C1B C8' C14' 91.5(5) . .
S1'A C1B C8' C15' 45.4(8) . .
Na1 S1 Na2 S1' 162.92(17) 3_456 .
Na1 S1 Na2 Na1 -114.90(16) 3_456 1_455
Na1 S1 Na2 O1 59.25(17) 3_456 .
Na1 S1 Na2 O1 -66.76(15) 3_456 3_456
Na1 S1 Na2 O1' -175.4(3) 3_456 .
Na1 S1 Na2 O2 -136.2(2) 3_456 .
Na1 S1 Na2 O4 1.76(13) 3_456 3_456
Na1 S1 Na2 O7 -122.35(13) 3_456 1_455
Na1 S1 Na2 O8 72.5(3) 3_456 .
Na1 S1 O1 Na2 100.9(3) 3_456 3_556
Na1 S1 O1 Na2 -99.11(16) 3_456 .
Na1 S1 O1 Na2A 114.7(2) 3_456 3_556
Na1 S1 O1 Na2A -95.1(2) 3_456 .
Na1 S1 O2 Na2 52.0(2) 3_456 .
Na1 S1 O2 Na2A 52.62(19) 3_456 .
Na1 S1 O3 Na1A -1.7(2) 3_456 3_456
Na1 S1 C15 C8 126.1(2) 3_456 .
Na1 S1 C15 C16 -115.7(2) 3_456 .
Na1 S1 Na2A O1 -79.64(15) 3_456 3_456
Na1 S1 Na2A O1 63.8(2) 3_456 .
Na1 S1 Na2A O2 -133.73(19) 3_456 .
Na1 S1 Na2A O4 -9.37(17) 3_456 3_456
Na1 S1 Na2A O8 117.2(8) 3_456 .
Na1 Na2 O1 S1 94.05(17) 3_456 .
Na1 Na2 O1 S1 8.2(3) 1_455 .
Na1 Na2 O1 Na1 -85.9(3) 1_455 3_456
Na1 Na2 O1 Na2 166.6(2) 1_455 3_556
Na1 Na2 O1 Na2 -107.5(2) 3_456 3_556
Na1 Na2 O1 Na2A -158.0(8) 1_455 .
Na1 Na2 O1 Na2A -72.1(6) 3_456 .
Na1 Na2 O1 Na2A -128.8(3) 3_456 3_556
Na1 Na2 O1 Na2A 145.3(2) 1_455 3_556
Na1 Na2 O1' S1' -107.4(13) 3_456 .
Na1 Na2 O1' S1' 178.9(7) 1_455 .
Na1 Na2 O2 S1 -34.40(15) 3_456 .
Na1 Na2 O2 S1 -159.55(17) 1_455 .
Na1 Na2 O2 Na2A -162.6(8) 1_455 .
Na1 Na2 O2 Na2A -37.5(8) 3_456 .
Na1 Na2 O8 Na2A 16.6(7) 3_456 .
Na1 Na2 O8 Na2A 151.9(8) 1_455 .
Na1 O1 Na2A S1 -95.2(2) 3_456 .
Na1 O1 Na2A O1 -56.4(2) 3_456 3_456
Na1 O1 Na2A O2 -105.10(16) 3_456 .
Na1 O1 Na2A O4 13.2(2) 3_456 3_456
Na1 O1 Na2A O8 110.4(4) 3_456 .
Na1 O4 C16 C13 53.9(6) . .
Na1 O4 C16 C15 -129.1(4) . .
Na1 O4' C16' C13' 147.6(6) 1_455 .
Na1 O4' C16' C15' 10.1(16) 1_455 .
Na1 O7 Na1A O1'A 135.1(19) . 1_655
Na1 O7 Na1A O2'A -45.9(17) . .
Na1 O7 Na1A O3 57.7(18) . 3_556
Na2 S1 O1 Na1 99.11(16) . 3_456
Na2 S1 O1 Na2 -160.0(3) . 3_556
Na2 S1 O1 Na2A -146.2(3) . 3_556
Na2 S1 O1 Na2A 4.01(18) . .
Na2 S1 O2 Na2A 0.63(17) . .
Na2 S1 O3 Na1 -49.7(2) . 3_456
Na2 S1 O3 Na1A -51.3(3) . 3_456
Na2 S1 C15 C8 -106.9(3) . .
Na2 S1 C15 C16 11.4(3) . .
Na2 S1 Na2A O1 -164.7(7) . .
Na2 S1 Na2A O1 51.9(5) . 3_456
Na2 S1 Na2A O2 -2.2(6) . .
Na2 S1 Na2A O4 122.2(7) . 3_456
Na2 S1 Na2A O8 -111.3(11) . .
Na2 S1' O2' Na1 -60.7(6) . .
Na2 S1' O3' S1'A -79.8(2) . .
Na2 S1' C15' C8' -168.0(4) . .
Na2 S1' C15' C16' -2.8(9) . .
Na2 Na1 O2' S1' -29(4) 1_655 .
Na2 Na1 O2' S1' 72.8(7) 3_556 .
Na2 Na1 O4 Na2 59.05(14) 1_655 3_556
Na2 Na1 O4 C16 136.9(5) 3_556 .
Na2 Na1 O4 C16 -164.0(4) 1_655 .
Na2 Na1 O4 Na2A -12.57(14) 3_556 3_556
Na2 Na1 O4 Na2A 46.5(2) 1_655 3_556
Na2 Na1 O7 Na2 -86.65(17) 3_556 1_655
Na2 Na1 O7 Na1A -170.1(18) 3_556 .
Na2 Na1 O7 Na1A -83.4(19) 1_655 .
Na2 O1 Na2A S1 14.4(7) . .
Na2 O1 Na2A S1 165.8(3) 3_556 .
Na2 O1 Na2A O1 -155.4(3) 3_556 3_456
Na2 O1 Na2A O1 53.2(5) . 3_456
Na2 O1 Na2A O2 155.9(2) 3_556 .
Na2 O1 Na2A O2 4.5(6) . .
Na2 O1 Na2A O4 122.8(7) . 3_456
Na2 O1 Na2A O4 -85.8(3) 3_556 3_456
Na2 O1 Na2A O8 -140.0(9) . .
Na2 O1 Na2A O8 11.4(5) 3_556 .
Na2 O2 Na2A S1 177.0(8) . .
Na2 O2 Na2A O1 -173.4(8) . .
Na2 O2 Na2A O1 55.3(7) . 3_456
Na2 O2 Na2A O4 115.2(9) . 3_456
Na2 O2 Na2A O8 -50.0(7) . .
Na2 O4 C16 C13 -174.9(3) 3_556 .
Na2 O4 C16 C15 2.1(5) 3_556 .
Na2 O7 Na1A O1'A 33.1(2) 1_655 1_655
Na2 O7 Na1A O2'A -147.9(3) 1_655 .
Na2 O7 Na1A O3 -44.3(3) 1_655 3_556
Na2 O8 Na2A S1 102.5(11) . .
Na2 O8 Na2A O1 134.4(10) . .
Na2 O8 Na2A O1 -59.2(6) . 3_456
Na2 O8 Na2A O2 35.6(5) . .
Na2 O8 Na2A O4 -130.6(8) . 3_456
O1 S1 Na2 S1' 103.67(19) . .
O1 S1 Na2 Na1 -59.25(17) . 3_456
O1 S1 Na2 Na1 -174.16(19) . 1_455
O1 S1 Na2 O1 -126.01(16) . 3_456
O1 S1 Na2 O1' 125.4(3) . .
O1 S1 Na2 O2 164.6(2) . .
O1 S1 Na2 O4 -57.49(17) . 3_456
O1 S1 Na2 O7 178.40(18) . 1_455
O1 S1 Na2 O8 13.2(2) . .
O1 S1 O2 Na2 -14.4(2) . .
O1 S1 O2 Na2A -13.7(2) . .
O1 S1 O3 Na1 17.0(2) . 3_456
O1 S1 O3 Na1A 15.4(3) . 3_456
O1 S1 C15 C8 -170.6(2) . .
O1 S1 C15 C16 -52.4(3) . .
O1 S1 Na2A O1 -143.4(2) . 3_456
O1 S1 Na2A O2 162.5(3) . .
O1 S1 Na2A O4 -73.1(2) . 3_456
O1 S1 Na2A O8 53.4(7) . .
O1 Na1 O2' S1' 42.0(9) 3_556 .
O1 Na1 O4 Na2 24.98(14) 3_556 3_556
O1 Na1 O4 C16 161.9(4) 3_556 .
O1 Na1 O4 Na2A 12.41(19) 3_556 3_556
O1 Na1 O7 Na2 -43.90(17) 3_556 1_655
O1 Na1 O7 Na1A -127.3(19) 3_556 .
O1 Na2 O1 S1 61.31(17) 3_456 .
O1 Na2 O1 Na1 -32.73(19) 3_456 3_456
O1 Na2 O1 Na2 -140.3(3) 3_456 3_556
O1 Na2 O1 Na2A -161.5(3) 3_456 3_556
O1 Na2 O1 Na2A -104.9(7) 3_456 .
O1 Na2 O1' S1' 165.9(5) 3_456 .
O1 Na2 O1' S1' -55.7(7) . .
O1 Na2 O2 S1 8.89(14) . .
O1 Na2 O2 S1 -111.99(19) 3_456 .
O1 Na2 O2 Na2A -115.1(8) 3_456 .
O1 Na2 O2 Na2A 5.8(8) . .
O1 Na2 O8 Na2A -28.8(7) . .
O1 Na2 O8 Na2A 100.3(8) 3_456 .
O1' S1' Na2 S1 102.2(6) . .
O1' S1' Na2 Na1 146.8(8) . 3_456
O1' S1' Na2 Na1 -1.0(6) . 1_455
O1' S1' Na2 O1 -16.1(6) . 3_456
O1' S1' Na2 O1 135.0(6) . .
O1' S1' Na2 O2 77.2(6) . .
O1' S1' Na2 O4 -114.0(7) . 3_456
O1' S1' Na2 O7 22.0(6) . 1_455
O1' S1' Na2 O8 -120.5(6) . .
O1' S1' O2' Na1 -78.0(7) . .
O1' S1' O3' S1'A -53.4(3) . .
O1' S1' C15' C8' -177.9(5) . .
O1' S1' C15' C16' -12.7(8) . .
O1' Na2 O1 S1 -73.3(3) . .
O1' Na2 O1 Na1 -167.4(3) . 3_456
O1' Na2 O1 Na2 85.1(3) . 3_556
O1' Na2 O1 Na2A 120.5(8) . .
O1' Na2 O1 Na2A 63.8(4) . 3_556
O1' Na2 O2 S1 146.0(3) . .
O1' Na2 O2 Na2A 142.9(9) . .
O1' Na2 O8 Na2A -160.0(8) . .
O1'A S1'A O2'A Na1A -127.0(4) . .
O1'A S1'A O3' S1' 130.7(4) . .
O1'A S1'A C1B C1A -78.4(4) . .
O1'A S1'A C1B C8' -166.4(4) . .
O2 S1 Na2 S1' -60.9(2) . .
O2 S1 Na2 Na1 136.2(2) . 3_456
O2 S1 Na2 Na1 21.27(19) . 1_455
O2 S1 Na2 O1 69.4(2) . 3_456
O2 S1 Na2 O1 -164.6(2) . .
O2 S1 Na2 O1' -39.2(3) . .
O2 S1 Na2 O4 137.9(2) . 3_456
O2 S1 Na2 O7 13.83(18) . 1_455
O2 S1 Na2 O8 -151.4(3) . .
O2 S1 O1 Na1 112.35(19) . 3_456
O2 S1 O1 Na2 -146.7(2) . 3_556
O2 S1 O1 Na2 13.2(2) . .
O2 S1 O1 Na2A -132.9(2) . 3_556
O2 S1 O1 Na2A 17.3(2) . .
O2 S1 O3 Na1 -109.84(19) . 3_456
O2 S1 O3 Na1A -111.5(2) . 3_456
O2 S1 C15 C8 -50.7(3) . .
O2 S1 C15 C16 67.5(3) . .
O2 S1 Na2A O1 54.09(19) . 3_456
O2 S1 Na2A O1 -162.5(3) . .
O2 S1 Na2A O4 124.4(2) . 3_456
O2 S1 Na2A O8 -109.1(8) . .
O2 Na2 O1 S1 -8.70(13) . .
O2 Na2 O1 Na1 -102.74(16) . 3_456
O2 Na2 O1 Na2 149.7(2) . 3_556
O2 Na2 O1 Na2A 128.5(3) . 3_556
O2 Na2 O1 Na2A -174.9(7) . .
O2 Na2 O1' S1' -105.3(6) . .
O2 Na2 O8 Na2A -79.1(9) . .
O2' S1' Na2 S1 -37.9(3) . .
O2' S1' Na2 Na1 6.7(5) . 3_456
O2' S1' Na2 Na1 -141.1(3) . 1_455
O2' S1' Na2 O1 -156.2(3) . 3_456
O2' S1' Na2 O1 -5.1(3) . .
O2' S1' Na2 O1' -140.1(7) . .
O2' S1' Na2 O2 -62.9(3) . .
O2' S1' Na2 O4 105.9(4) . 3_456
O2' S1' Na2 O7 -118.1(3) . 1_455
O2' S1' Na2 O8 99.4(3) . .
O2' S1' O1' Na2 44.0(7) . .
O2' S1' O3' S1'A 175.7(4) . .
O2' S1' C15' C8' -57.2(7) . .
O2' S1' C15' C16' 107.9(7) . .
O2' Na1 O4 Na2 -118.2(2) . 3_556
O2' Na1 O4 C16 18.8(5) . .
O2' Na1 O4 Na2A -130.8(3) . 3_556
O2' Na1 O7 Na2 179.9(5) . 1_655
O2' Na1 O7 Na1A 96(2) . .
O2'A S1'A O1'A Na1A -110.4(6) . 1_455
O2'A S1'A O3' S1' 5.0(3) . .
O2'A S1'A C1B C1A 39.4(5) . .
O2'A S1'A C1B C8' -48.6(6) . .
O3 S1 Na2 S1' -158.99(17) . .
O3 S1 Na2 Na1 -76.81(19) . 1_455
O3 S1 Na2 Na1 38.09(18) . 3_456
O3 S1 Na2 O1 -28.7(2) . 3_456
O3 S1 Na2 O1 97.3(2) . .
O3 S1 Na2 O1' -137.3(3) . .
O3 S1 Na2 O2 -98.1(2) . .
O3 S1 Na2 O4 39.9(2) . 3_456
O3 S1 Na2 O7 -84.26(18) . 1_455
O3 S1 Na2 O8 110.6(3) . .
O3 S1 O1 Na1 -15.8(2) . 3_456
O3 S1 O1 Na2 -114.89(17) . .
O3 S1 O1 Na2 85.1(3) . 3_556
O3 S1 O1 Na2A 98.9(2) . 3_556
O3 S1 O1 Na2A -110.9(2) . .
O3 S1 O2 Na2 111.99(18) . .
O3 S1 O2 Na2A 112.63(18) . .
O3 S1 C15 C8 71.7(3) . .
O3 S1 C15 C16 -170.0(2) . .
O3 S1 Na2A O1 -51.3(2) . 3_456
O3 S1 Na2A O1 92.1(2) . .
O3 S1 Na2A O2 -105.4(2) . .
O3 S1 Na2A O4 19.0(3) . 3_456
O3 S1 Na2A O8 145.5(7) . .
O3 Na1 O2' S1' 3.1(7) 3_556 .
O3 Na1 O4 Na2 -15.0(2) 3_556 3_556
O3 Na1 O4 C16 122.0(4) 3_556 .
O3 Na1 O4 Na2A -27.5(2) 3_556 3_556
O3 Na1 O7 Na2 -31.7(3) 3_556 1_655
O3 Na1 O7 Na1A -115.1(19) 3_556 .
O3' S1' Na2 S1 -162.0(2) . .
O3' S1' Na2 Na1 94.8(2) . 1_455
O3' S1' Na2 Na1 -117.4(5) . 3_456
O3' S1' Na2 O1 -129.2(2) . .
O3' S1' Na2 O1 79.7(3) . 3_456
O3' S1' Na2 O1' 95.8(6) . .
O3' S1' Na2 O2 173.0(2) . .
O3' S1' Na2 O4 -18.2(4) . 3_456
O3' S1' Na2 O7 117.8(2) . 1_455
O3' S1' Na2 O8 -24.7(2) . .
O3' S1' O1' Na2 -91.6(6) . .
O3' S1' O2' Na1 50.2(7) . .
O3' S1' C15' C8' 71.5(6) . .
O3' S1' C15' C16' -123.3(7) . .
O3' S1'A O1'A Na1A 126.0(5) . 1_455
O3' S1'A O2'A Na1A 3.1(5) . .
O3' S1'A C1B C1A 154.2(4) . .
O3' S1'A C1B C8' 66.3(5) . .
O4 Na1 O2' S1' 113.0(6) . .
O4 Na1 O7 Na2 -134.4(2) . 1_655
O4 Na1 O7 Na1A 142.2(19) . .
O4 Na2 O1 S1 119.96(17) 3_456 .
O4 Na2 O1 Na1 25.92(15) 3_456 3_456
O4 Na2 O1 Na2 -81.6(2) 3_456 3_556
O4 Na2 O1 Na2A -46.2(6) 3_456 .
O4 Na2 O1 Na2A -102.9(3) 3_456 3_556
O4 Na2 O1' S1' 98.0(7) 3_456 .
O4 Na2 O2 S1 -46.5(2) 3_456 .
O4 Na2 O2 Na2A -49.6(7) 3_456 .
O4 Na2 O8 Na2A 40.6(7) 3_456 .
O4'A C1A C1B S1'A 58.5(8) . .
O4'A C1A C1B C8' 172.4(7) . .
O4'A C1A C13' C12' 90.9(10) . .
O4'A C1A C13' C14' -152.9(8) . .
O4'A C1A C13' C16' 97.1(11) . .
O4'A C1A C13' C17' -33.7(11) . .
O4' Na1 O2' S1' -146.4(6) 1_655 .
O4' Na1 O4 Na2 155.7(2) 1_655 3_556
O4' Na1 O4 C16 -67.3(5) 1_655 .
O4' Na1 O4 Na2A 143.2(3) 1_655 3_556
O4' Na1 O7 Na2 117.1(2) 1_655 1_655
O4' Na1 O7 Na1A 33.7(18) 1_655 .
O7 Na1 O2' S1' 152.4(6) . .
O7 Na1 O4 Na2 84.2(2) . 3_556
O7 Na1 O4 C16 -138.9(5) . .
O7 Na1 O4 Na2A 71.6(2) . 3_556
O7 Na2 O1 S1 -1.8(2) 1_455 .
O7 Na2 O1 Na1 -95.82(18) 1_455 3_456
O7 Na2 O1 Na2 156.7(2) 1_455 3_556
O7 Na2 O1 Na2A -168.0(7) 1_455 .
O7 Na2 O1 Na2A 135.4(2) 1_455 3_556
O7 Na2 O1' S1' -155.0(7) 1_455 .
O7 Na2 O2 S1 -163.9(2) 1_455 .
O7 Na2 O2 Na2A -166.9(8) 1_455 .
O7 Na2 O8 Na2A 164.3(9) 1_455 .
O8 Na2 O1 S1 -170.94(17) . .
O8 Na2 O1 Na1 95.01(19) . 3_456
O8 Na2 O1 Na2 -12.5(2) . 3_556
O8 Na2 O1 Na2A 22.9(5) . .
O8 Na2 O1 Na2A -33.8(3) . 3_556
O8 Na2 O1' S1' 55.4(5) . .
O8 Na2 O2 S1 67.4(6) . .
O8 Na2 O2 Na2A 64.3(8) . .
C1 C2 C3 C4 -54.1(6) . .
C1' C2' C3' C4' -55.9(9) . .
C1A C1B C8' C7' -128.0(5) . .
C1A C1B C8' C9' 112.3(4) . .
C1A C1B C8' C14' 0.4(5) . .
C1A C1B C8' C15' -45.6(9) . .
C1A C13' C14' C8' -60.7(5) . .
C1A C13' C16' O4' -85.3(10) . .
C1A C13' C16' C15' 65.8(7) . .
C1B S1'A O1'A Na1A 4.7(6) . 1_455
C1B S1'A O2'A Na1A 119.5(4) . .
C1B S1'A O3' S1' -110.1(3) . .
C1B C1A C13' C12' -56.3(7) . .
C1B C1A C13' C14' 59.9(6) . .
C1B C1A C13' C16' -50.2(6) . .
C1B C1A C13' C17' 179.0(5) . .
C1B C8' C9' C10' 81.1(4) . .
C1B C8' C9' C11' -51.7(5) . .
C1B C8' C14' C13' 35.1(5) . .
C1B C8' C15' S1' -118.9(12) . .
C1B C8' C15' C16' 72.9(10) . .
C21C O6' C19' O5' 13(2) . .
C21C O6' C19' C4' -171(2) . .
C21C O6' C21' C22' 101(17) . .
C2 C1 C10 C5 -54.7(5) . .
C2 C1 C10 C9 -170.1(4) . .
C2 C1 C10 C20 67.1(5) . .
C2 C3 C4 C5 52.9(5) . .
C2 C3 C4 C18 171.8(4) . .
C2 C3 C4 C19 -73.7(5) . .
C2' C1' C10' C5' -50.7(7) . .
C2' C1' C10' C9' -167.0(6) . .
C2' C1' C10' C20' 71.0(7) . .
C2' C3' C4' C5' 54.8(7) . .
C2' C3' C4' C18' 173.3(6) . .
C2' C3' C4' C19' -72.4(7) . .
C3 C4 C5 C6 173.1(3) . .
C3 C4 C5 C10 -55.3(4) . .
C3 C4 C19 O5 -10.5(6) . .
C3 C4 C19 O6 171.7(4) . .
C3' C4' C5' C6' 173.2(5) . .
C3' C4' C5' C10' -54.8(6) . .
C3' C4' C19' O5' -6.2(9) . .
C3' C4' C19' O6' 177.1(5) . .
C4 C5 C6 C7 -166.5(3) . .
C4 C5 C10 C1 56.0(4) . .
C4 C5 C10 C9 170.4(3) . .
C4 C5 C10 C20 -64.3(4) . .
C4' C5' C6' C7' -164.1(4) . .
C4' C5' C10' C1' 53.0(5) . .
C4' C5' C10' C9' 168.7(4) . .
C4' C5' C10' C20' -66.4(6) . .
C5 C4 C19 O5 -132.4(5) . .
C5 C4 C19 O6 49.8(5) . .
C5 C6 C7 C8 -58.5(4) . .
C5' C4' C19' O5' -128.4(6) . .
C5' C4' C19' O6' 54.9(7) . .
C5' C6' C7' C8' -58.3(5) . .
C6 C5 C10 C1 -170.0(3) . .
C6 C5 C10 C9 -55.7(4) . .
C6 C5 C10 C20 69.7(4) . .
C6 C7 C8 C9 50.8(4) . .
C6 C7 C8 C14 168.4(3) . .
C6 C7 C8 C15 -77.2(4) . .
C6' C5' C10' C1' -173.1(4) . .
C6' C5' C10' C9' -57.4(5) . .
C6' C5' C10' C20' 67.5(6) . .
C6' C7' C8' C1B -65.5(6) . .
C6' C7' C8' C9' 49.5(5) . .
C6' C7' C8' C14' 166.5(3) . .
C6' C7' C8' C15' -93.4(5) . .
C7 C8 C9 C10 -49.4(4) . .
C7 C8 C9 C11 179.8(3) . .
C7 C8 C14 C13 170.4(3) . .
C7 C8 C15 S1 -28.1(4) . .
C7 C8 C15 C16 -149.6(3) . .
C7' C8' C9' C10' -47.0(5) . .
C7' C8' C9' C11' -179.9(4) . .
C7' C8' C14' C13' 169.8(3) . .
C7' C8' C15' S1' -7.8(7) . .
C7' C8' C15' C16' -176.1(5) . .
C8 C9 C10 C1 167.1(3) . .
C8 C9 C10 C5 52.0(4) . .
C8 C9 C10 C20 -72.6(4) . .
C8 C9 C11 C12 -48.0(5) . .
C8 C15 C16 O4 -172.1(4) . .
C8 C15 C16 C13 5.3(4) . .
C8' C9' C10' C1' 168.2(4) . .
C8' C9' C10' C5' 51.4(5) . .
C8' C9' C10' C20' -72.9(5) . .
C8' C9' C11' C12' -47.7(5) . .
C8' C15' C16' O4' -167.5(9) . .
C8' C15' C16' C13' 46.3(6) . .
C9 C8 C14 C13 -71.4(3) . .
C9 C8 C15 S1 -154.8(2) . .
C9 C8 C15 C16 83.7(3) . .
C9 C11 C12 C13 47.4(5) . .
C9' C8' C14' C13' -71.9(4) . .
C9' C8' C15' S1' -145.0(4) . .
C9' C8' C15' C16' 46.7(7) . .
C9' C11' C12' C13' 44.5(6) . .
C10 C1 C2 C3 55.0(5) . .
C10 C5 C6 C7 60.3(4) . .
C10 C9 C11 C12 179.4(3) . .
C10' C1' C2' C3' 53.6(9) . .
C10' C5' C6' C7' 61.8(5) . .
C10' C9' C11' C12' 178.1(4) . .
C11 C9 C10 C1 -63.7(4) . .
C11 C9 C10 C5 -178.8(3) . .
C11 C9 C10 C20 56.6(4) . .
C11 C12 C13 C14 -58.9(5) . .
C11 C12 C13 C16 49.6(4) . .
C11 C12 C13 C17 173.3(4) . .
C11' C9' C10' C1' -61.0(5) . .
C11' C9' C10' C5' -177.8(4) . .
C11' C9' C10' C20' 57.9(5) . .
C11' C12' C13' C1A 54.2(7) . .
C11' C12' C13' C14' -54.7(6) . .
C11' C12' C13' C16' 50.8(5) . .
C11' C12' C13' C17' 174.3(5) . .
C12 C13 C14 C8 69.7(4) . .
C12 C13 C16 O4 86.5(5) . .
C12 C13 C16 C15 -90.8(3) . .
C12' C13' C14' C8' 67.6(5) . .
C12' C13' C16' O4' 89.6(8) . .
C12' C13' C16' C15' -119.2(5) . .
C13' C1A C1B S1'A -152.0(5) . .
C13' C1A C1B C8' -38.1(6) . .
C14 C8 C9 C10 -168.4(3) . .
C14 C8 C9 C11 60.8(4) . .
C14 C8 C15 S1 91.4(3) . .
C14 C8 C15 C16 -30.1(3) . .
C14 C13 C16 O4 -160.4(4) . .
C14 C13 C16 C15 22.2(4) . .
C14' C8' C9' C10' -165.7(4) . .
C14' C8' C9' C11' 61.5(4) . .
C14' C8' C15' S1' 104.1(5) . .
C14' C8' C15' C16' -64.1(6) . .
C14' C13' C16' O4' -160.7(7) . .
C14' C13' C16' C15' -9.6(5) . .
C15 S1 Na2 S1' 19.5(2) . .
C15 S1 Na2 Na1 -143.47(18) . 3_456
C15 S1 Na2 Na1 101.63(19) . 1_455
C15 S1 Na2 O1 -84.2(2) . .
C15 S1 Na2 O1 149.77(17) . 3_456
C15 S1 Na2 O1' 41.2(3) . .
C15 S1 Na2 O2 80.4(2) . .
C15 S1 Na2 O4 -141.71(18) . 3_456
C15 S1 Na2 O7 94.18(18) . 1_455
C15 S1 Na2 O8 -71.0(3) . .
C15 S1 O1 Na1 -130.04(16) . 3_456
C15 S1 O1 Na2 -29.1(3) . 3_556
C15 S1 O1 Na2 130.85(15) . .
C15 S1 O1 Na2A -15.3(2) . 3_556
C15 S1 O1 Na2A 134.86(19) . .
C15 S1 O2 Na2 -130.73(16) . .
C15 S1 O2 Na2A -130.10(16) . .
C15 S1 O3 Na1 131.51(17) . 3_456
C15 S1 O3 Na1A 129.9(2) . 3_456
C15 S1 Na2A O1 147.30(17) . 3_456
C15 S1 Na2A O1 -69.3(3) . .
C15 S1 Na2A O2 93.2(2) . .
C15 S1 Na2A O4 -142.4(2) . 3_456
C15 S1 Na2A O8 -15.9(8) . .
C15 C8 C9 C10 82.3(4) . .
C15 C8 C9 C11 -48.5(4) . .
C15 C8 C14 C13 45.2(4) . .
C15' S1' Na2 S1 79.3(4) . .
C15' S1' Na2 Na1 -23.9(3) . 1_455
C15' S1' Na2 Na1 123.9(5) . 3_456
C15' S1' Na2 O1 112.1(4) . .
C15' S1' Na2 O1 -39.0(4) . 3_456
C15' S1' Na2 O1' -22.9(7) . .
C15' S1' Na2 O2 54.3(4) . .
C15' S1' Na2 O4 -136.9(4) . 3_456
C15' S1' Na2 O7 -0.9(4) . 1_455
C15' S1' Na2 O8 -143.4(3) . .
C15' S1' O1' Na2 161.6(5) . .
C15' S1' O2' Na1 166.5(6) . .
C15' S1' O3' S1'A 55.8(3) . .
C15' C8' C9' C10' 92.2(6) . .
C15' C8' C9' C11' -40.6(6) . .
C15' C8' C14' C13' 53.1(4) . .
C16 C13 C14 C8 -41.9(4) . .
C16' C13' C14' C8' -27.9(5) . .
C17 C13 C14 C8 -165.1(4) . .
C17 C13 C16 O4 -35.7(6) . .
C17 C13 C16 C15 146.9(4) . .
C17' C13' C14' C8' -165.1(4) . .
C17' C13' C16' O4' -25.3(10) . .
C17' C13' C16' C15' 125.9(6) . .
C18 C4 C5 C6 55.1(4) . .
C18 C4 C5 C10 -173.2(3) . .
C18 C4 C19 O5 105.7(5) . .
C18 C4 C19 O6 -72.2(4) . .
C18' C4' C5' C6' 56.5(6) . .
C18' C4' C5' C10' -171.6(5) . .
C18' C4' C19' O5' 109.1(7) . .
C18' C4' C19' O6' -67.6(6) . .
C19 O6 C21 C22 164.7(5) . .
C19 C4 C5 C6 -64.6(5) . .
C19 C4 C5 C10 67.0(5) . .
C19' O6' C21C C22D -115(3) . .
C19' O6' C21' C22' -176.8(17) . .
C19' C4' C5' C6' -63.7(6) . .
C19' C4' C5' C10' 68.2(6) . .
C21 O6 C19 O5 8.1(7) . .
C21 O6 C19 C4 -173.9(4) . .
C21' O6' C21C C22D -11(13) . .
C21' O6' C19' O5' 0.5(14) . .
C21' O6' C19' C4' 177.3(12) . .
Na2A S1 Na2 S1' 116.6(6) . .
Na2A S1 Na2 Na1 -46.3(6) . 3_456
Na2A S1 Na2 Na1 -161.3(7) . 1_455
Na2A S1 Na2 O1 -113.1(6) . 3_456
Na2A S1 Na2 O1 12.9(6) . .
Na2A S1 Na2 O1' 138.3(7) . .
Na2A S1 Na2 O2 177.5(7) . .
Na2A S1 Na2 O4 -44.6(6) . 3_456
Na2A S1 Na2 O7 -168.7(7) . 1_455
Na2A S1 Na2 O8 26.1(5) . .
Na2A S1 O1 Na1 95.1(2) . 3_456
Na2A S1 O1 Na2 -4.01(18) . .
Na2A S1 O1 Na2 -164.0(3) . 3_556
Na2A S1 O1 Na2A -150.2(2) . 3_556
Na2A S1 O2 Na2 -0.63(16) . .
Na2A S1 O3 Na1 -34.5(2) . 3_456
Na2A S1 O3 Na1A -36.2(3) . 3_456
Na2A S1 C15 C8 -125.1(3) . .
Na2A S1 C15 C16 -6.9(3) . .
Na2A O1 Na2A S1 148.5(3) 3_556 .
Na2A O1 Na2A O1 -172.7(3) 3_556 3_456
Na2A O1 Na2A O2 138.6(2) 3_556 .
Na2A O1 Na2A O4 -103.1(2) 3_556 3_456
Na2A O1 Na2A O8 -5.9(4) 3_556 .
Na2A O4 C16 C13 -161.5(3) 3_556 .
Na2A O4 C16 C15 15.5(6) 3_556 .
