#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005141.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_2005141
loop_
_publ_author_name
'Rudert, R.'
'Czichocki, G.'
_publ_contact_author
;
Rainer Rudert
Bundesanstalt f\"ur Materialforschung und -pr\"ufung
Rudower Chaussee 5
12489 Berlin
Germany
;
_publ_section_title
;
 Sodium 1,12-Dodecylene Disulfate Hydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1670
_journal_page_last               1673
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '2Na + , C12 H24 O8 S2 2- , 2/3H2 O'
_chemical_formula_moiety         '2Na + , C12 H24 O8 S2 2- , 0.66H2 O'
_chemical_formula_sum            'C12 H25.33 Na2 O8.67 S2'
_chemical_formula_weight         418.42
_chemical_name_systematic
;
 Sodium 1,12-dodecylene disulfate hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                88.820(12)
_cell_angle_beta                 85.49(2)
_cell_angle_gamma                72.92(2)
_cell_formula_units_Z            3
_cell_length_a                   7.087(2)
_cell_length_b                   10.2878(15)
_cell_length_c                   19.539(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      14
_cell_volume                     1357.5(5)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'SCHAKAL92 (Keller, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \q/2\q
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8230
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   empirical_via_\y_scans_(Fair,_1990)
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       plate
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.66(2)
_exptl_crystal_size_mid          0.11(2)
_exptl_crystal_size_min          0.020(5)
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.483
_refine_ls_extinction_coef       0.0053(16)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         -0.122
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1620
_refine_ls_wR_factor_obs         0.1366
_reflns_number_observed          5198
_reflns_number_total             7435
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    ka1176.cif
_[local]_cod_data_source_block   c275
_cod_database_code               2005141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0389(6) 0.0267(5) 0.0393(6) -0.0055(4) 0.0014(5) -0.0041(4)
Na2 0.0328(5) 0.0228(5) 0.0326(5) -0.0037(4) 0.0005(4) -0.0074(4)
Na3 0.0377(6) 0.0386(6) 0.0573(8) -0.0010(5) 0.0116(5) 0.0108(5)
O1W 0.0485(14) 0.0395(12) 0.0460(13) -0.0018(10) 0.0092(11) -0.0034(10)
S11 0.0275(3) 0.0251(3) 0.0266(3) -0.0072(2) 0.0051(2) -0.0079(2)
S21 0.0280(3) 0.0169(3) 0.0204(3) -0.0049(2) 0.0032(2) -0.0049(2)
S22 0.0362(3) 0.0275(3) 0.0217(3) -0.0044(2) 0.0030(2) -0.0048(2)
O111 0.0486(11) 0.0240(9) 0.0283(9) -0.0129(8) 0.0109(8) -0.0070(7)
O112 0.0473(11) 0.0244(9) 0.0496(12) -0.0088(8) 0.0076(9) -0.0123(8)
O113 0.0263(9) 0.0359(10) 0.0408(10) -0.0104(8) 0.0044(7) -0.0054(8)
O114 0.0337(10) 0.0454(12) 0.0357(10) -0.0118(9) -0.0047(8) -0.0023(9)
O211 0.0456(10) 0.0194(8) 0.0212(8) -0.0045(7) 0.0046(7) -0.0051(6)
O212 0.0396(10) 0.0209(8) 0.0253(8) -0.0052(7) 0.0009(7) -0.0012(7)
O213 0.0305(9) 0.0312(9) 0.0355(10) 0.0002(7) 0.0066(7) -0.0055(8)
O214 0.0471(11) 0.0360(10) 0.0379(10) -0.0230(9) -0.0015(8) -0.0063(8)
O221 0.0546(12) 0.0274(9) 0.0201(8) -0.0035(8) 0.0043(8) -0.0065(7)
C11 0.048(2) 0.0281(13) 0.0300(13) -0.0127(11) 0.0091(11) -0.0106(10)
C12 0.046(2) 0.0328(14) 0.0290(13) -0.0118(12) 0.0095(11) -0.0113(11)
C13 0.046(2) 0.0366(15) 0.0315(13) -0.0119(12) 0.0090(11) -0.0117(11)
C14 0.046(2) 0.040(2) 0.0317(14) -0.0103(13) 0.0092(12) -0.0126(12)
C15 0.044(2) 0.0378(15) 0.0306(13) -0.0094(12) 0.0092(11) -0.0125(11)
C16 0.045(2) 0.0380(15) 0.0299(13) -0.0107(12) 0.0085(11) -0.0117(11)
C201 0.061(2) 0.0278(13) 0.0211(12) -0.0023(13) 0.0030(12) -0.0005(10)
C203 0.048(2) 0.0380(15) 0.0254(13) -0.0066(12) 0.0037(11) -0.0085(11)
C205 0.054(2) 0.044(2) 0.0275(13) -0.0068(14) 0.0047(12) -0.0112(12)
C207 0.055(2) 0.040(2) 0.0311(14) -0.0043(14) 0.0041(13) -0.0129(12)
C209 0.053(2) 0.040(2) 0.0326(14) -0.0059(14) 0.0062(13) -0.0123(12)
C211 0.049(2) 0.0370(15) 0.0304(14) -0.0076(13) 0.0036(12) -0.0096(11)
C202 0.043(3) 0.035(3) 0.020(2) -0.005(2) 0.000(2) -0.003(2)
C204 0.048(4) 0.034(3) 0.028(3) -0.014(3) 0.003(2) -0.007(2)
C206 0.046(3) 0.035(3) 0.031(3) -0.007(3) 0.000(2) -0.011(2)
C208 0.044(3) 0.036(3) 0.035(3) -0.006(3) 0.006(3) -0.012(2)
C210 0.047(4) 0.034(3) 0.032(3) -0.005(3) 0.007(3) -0.013(2)
C212 0.041(3) 0.028(3) 0.027(3) 0.000(2) 0.006(2) -0.006(2)
C302 0.048(4) 0.032(3) 0.024(3) -0.013(3) 0.008(2) -0.009(2)
C304 0.053(4) 0.033(3) 0.029(3) -0.017(3) 0.011(3) -0.010(2)
C306 0.047(4) 0.044(4) 0.030(3) -0.014(3) 0.012(3) -0.013(3)
C308 0.043(4) 0.038(3) 0.029(3) -0.013(3) 0.009(3) -0.011(2)
C310 0.042(4) 0.036(3) 0.032(3) -0.011(3) 0.011(3) -0.017(2)
C312 0.055(4) 0.028(3) 0.032(3) -0.015(3) 0.014(3) -0.010(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Na1 1.2220(2) 0.06572(11) 0.04630(5) 0.0360(3) Uani d . 1 . Na
Na2 0.52445(15) 0.51586(10) 0.09329(5) 0.0304(2) Uani d . 1 . Na
Na3 1.0592(2) 0.65384(12) 0.03259(7) 0.0477(3) Uani d . 1 . Na
O1W -0.8014(4) 1.1675(2) 0.93123(12) 0.0477(6) Uani d . 1 . O
H11W -0.704(6) 1.162(4) 0.914(2) 0.069(14) Uiso d . 1 . H
H12W -0.856(7) 1.108(5) 0.897(2) 0.101(16) Uiso d . 1 . H
S11 1.04630(9) 0.41223(6) 0.11976(3) 0.02678(15) Uani d . 1 . S
S21 0.65000(8) 0.21539(5) 0.03775(3) 0.02234(14) Uani d . 1 . S
S22 -0.30359(10) 1.16975(6) 0.83202(3) 0.0298(2) Uani d . 1 . S
O111 0.9576(3) 0.4474(2) 0.19583(9) 0.0338(4) Uani d . 1 . O
O112 1.1073(3) 0.2668(2) 0.11841(11) 0.0412(5) Uani d . 1 . O
O113 1.2028(3) 0.4756(2) 0.10720(10) 0.0344(4) Uani d . 1 . O
O114 0.8866(3) 0.4731(2) 0.07583(10) 0.0381(4) Uani d . 1 . O
O211 0.6128(3) 0.2651(2) 0.11486(8) 0.0301(4) Uani d . 1 . O
O212 0.6003(3) 0.3447(2) 0.00231(8) 0.0295(4) Uani d . 1 . O
O213 0.8572(3) 0.1417(2) 0.02600(9) 0.0348(4) Uani d . 1 . O
O214 0.5236(3) 0.1329(2) 0.02700(10) 0.0380(4) Uani d . 1 . O
O221 -0.2580(3) 1.1329(2) 0.75340(9) 0.0362(4) Uani d . 1 . O
O222 -0.4385(7) 1.3088(4) 0.8308(2) 0.0334(9) Uiso d P 0.588(8) 2 O
O223 -0.3834(6) 1.0773(4) 0.8678(2) 0.0365(10) Uiso d P 0.588(8) 2 O
O224 -0.1084(6) 1.1688(5) 0.8552(2) 0.0539(13) Uiso d P 0.588(8) 2 O
O322 -0.3668(10) 1.3103(5) 0.8320(2) 0.0309(12) Uiso d P 0.412(8) 1 O
O323 -0.4643(10) 1.1002(6) 0.8503(3) 0.048(2) Uiso d P 0.412(8) 1 O
O324 -0.1371(8) 1.1040(7) 0.8673(3) 0.051(2) Uiso d P 0.412(8) 1 O
C11 0.9203(4) 0.5892(3) 0.21697(13) 0.0357(6) Uani d . 1 . C
H111 0.8504(4) 0.6501(3) 0.18262(13) 0.046 Uiso calc R 1 . H
H112 1.0445(4) 0.6084(3) 0.22210(13) 0.046 Uiso calc R 1 . H
C12 0.7978(4) 0.6094(3) 0.28397(14) 0.0366(6) Uani d . 1 . C
H121 0.8606(4) 0.5401(3) 0.31614(14) 0.048 Uiso calc R 1 . H
H122 0.6684(4) 0.5998(3) 0.27720(14) 0.048 Uiso calc R 1 . H
C13 0.7740(4) 0.7497(3) 0.31371(14) 0.0384(6) Uani d . 1 . C
H131 0.9036(4) 0.7585(3) 0.32078(14) 0.050 Uiso calc R 1 . H
H132 0.7134(4) 0.8186(3) 0.28098(14) 0.050 Uiso calc R 1 . H
C14 0.6476(5) 0.7744(3) 0.38134(14) 0.0401(6) Uani d . 1 . C
H141 0.7022(5) 0.7007(3) 0.41254(14) 0.052 Uiso calc R 1 . H
H142 0.5151(5) 0.7725(3) 0.37329(14) 0.052 Uiso calc R 1 . H
C15 0.6344(4) 0.9089(3) 0.41552(14) 0.0386(6) Uani d . 1 . C
H151 0.7667(4) 0.9104(3) 0.42409(14) 0.050 Uiso calc R 1 . H
H152 0.5808(4) 0.9826(3) 0.38423(14) 0.050 Uiso calc R 1 . H
C16 0.5065(4) 0.9330(3) 0.48257(14) 0.0383(6) Uani d . 1 . C
H161 0.5595(4) 0.8588(3) 0.51365(14) 0.050 Uiso calc R 1 . H
H162 0.3740(4) 0.9320(3) 0.47387(14) 0.050 Uiso calc R 1 . H
C201 0.6460(5) 0.1613(3) 0.16726(13) 0.0394(7) Uani d . 1 . C
H20A 0.7715(5) 0.0932(3) 0.15601(13) 0.051 Uiso d PR 0.479(5) 1 H
H20B 0.5423(5) 0.1171(3) 0.16850(13) 0.051 Uiso d PR 0.479(5) 1 H
H20C 0.7809(5) 0.1412(3) 0.18026(13) 0.051 Uiso d PR 0.521(5) 2 H
H20D 0.6294(5) 0.0789(3) 0.14888(13) 0.051 Uiso d PR 0.521(5) 2 H
C203 0.4805(4) 0.3364(3) 0.26101(13) 0.0386(6) Uani d . 1 . C
H20E 0.3580(4) 0.3161(3) 0.25409(13) 0.050 Uiso d PR 0.521(5) 1 H
H20F 0.4827(4) 0.4161(3) 0.23385(13) 0.050 Uiso d PR 0.521(5) 1 H
H20G 0.6102(4) 0.3465(3) 0.26675(13) 0.050 Uiso d PR 0.479(5) 2 H
H20H 0.4168(4) 0.4066(3) 0.22939(13) 0.050 Uiso d PR 0.479(5) 2 H
C205 0.3281(5) 0.4954(3) 0.36221(14) 0.0435(7) Uani d . 1 . C
H20I 0.1986(5) 0.4871(3) 0.35447(14) 0.057 Uiso d PR 0.521(5) 1 H
H20J 0.3456(5) 0.5721(3) 0.33549(14) 0.057 Uiso d PR 0.521(5) 1 H
H20K 0.4556(5) 0.5094(3) 0.36755(14) 0.057 Uiso d PR 0.479(5) 2 H
H20L 0.2599(5) 0.5652(3) 0.33122(14) 0.057 Uiso d PR 0.479(5) 2 H
C207 0.1797(5) 0.6520(3) 0.46383(15) 0.0443(7) Uani d . 1 . C
H20M 0.0497(5) 0.6442(3) 0.45653(15) 0.058 Uiso d PR 0.521(5) 1 H
H20N 0.1970(5) 0.7284(3) 0.43679(15) 0.058 Uiso d PR 0.521(5) 1 H
H20O 0.3076(5) 0.6658(3) 0.46867(15) 0.058 Uiso d PR 0.479(5) 2 H
H20P 0.1105(5) 0.7222(3) 0.43318(15) 0.058 Uiso d PR 0.479(5) 2 H
C209 0.0333(5) 0.8108(3) 0.56476(15) 0.0437(7) Uani d . 1 . C
H20Q -0.0969(5) 0.8038(3) 0.55711(15) 0.057 Uiso d PR 0.521(5) 1 H
H20R 0.0526(5) 0.8865(3) 0.53751(15) 0.057 Uiso d PR 0.521(5) 1 H
H20S -0.0387(5) 0.8799(3) 0.53415(15) 0.057 Uiso d PR 0.479(5) 2 H
H20T 0.1610(5) 0.8259(3) 0.56856(15) 0.057 Uiso d PR 0.479(5) 2 H
C211 -0.1139(5) 0.9729(3) 0.66366(14) 0.0399(6) Uani d . 1 . C
H21U -0.2447(5) 0.9672(3) 0.65589(14) 0.052 Uiso d PR 0.521(5) 1 H
H21V -0.0917(5) 1.0473(3) 0.63613(14) 0.052 Uiso d PR 0.521(5) 1 H
H21W 0.0117(5) 0.9922(3) 0.66528(14) 0.052 Uiso d PR 0.479(5) 2 H
H21X -0.1933(5) 1.0389(3) 0.63334(14) 0.052 Uiso d PR 0.479(5) 2 H
C202 0.6508(8) 0.2198(5) 0.2360(2) 0.0346(13) Uani d P 0.521(5) 1 C
H22C 0.6639(8) 0.1473(5) 0.2695(2) 0.045 Uiso calc PR 0.521(5) 1 H
H22D 0.7697(8) 0.2484(5) 0.2355(2) 0.045 Uiso calc PR 0.521(5) 1 H
C204 0.4838(10) 0.3695(6) 0.3360(3) 0.0367(13) Uani d P 0.521(5) 1 C
H22E 0.4687(10) 0.2928(6) 0.3633(3) 0.048 Uiso calc PR 0.521(5) 1 H
H22F 0.6127(10) 0.3794(6) 0.3432(3) 0.048 Uiso calc PR 0.521(5) 1 H
C206 0.3327(10) 0.5259(6) 0.4370(3) 0.0384(13) Uani d P 0.521(5) 1 C
H22G 0.3159(10) 0.4491(6) 0.4637(3) 0.050 Uiso calc PR 0.521(5) 1 H
H22H 0.4625(10) 0.5340(6) 0.4443(3) 0.050 Uiso calc PR 0.521(5) 1 H
C208 0.1849(10) 0.6841(6) 0.5386(3) 0.0400(14) Uani d P 0.521(5) 1 C
H22I 0.1673(10) 0.6081(6) 0.5658(3) 0.052 Uiso calc PR 0.521(5) 1 H
H22J 0.3151(10) 0.6919(6) 0.5457(3) 0.052 Uiso calc PR 0.521(5) 1 H
C210 0.0363(11) 0.8448(6) 0.6394(3) 0.0394(14) Uani d P 0.521(5) 1 C
H21A 0.0156(11) 0.7702(6) 0.6672(3) 0.051 Uiso calc PR 0.521(5) 1 H
H21B 0.1667(11) 0.8516(6) 0.6471(3) 0.051 Uiso calc PR 0.521(5) 1 H
C212 -0.1082(10) 1.0056(6) 0.7373(3) 0.0349(13) Uani d P 0.521(5) 1 C
H21C -0.1334(10) 0.9338(6) 0.7662(3) 0.045 Uiso calc PR 0.521(5) 1 H
H21D 0.0214(10) 1.0131(6) 0.7455(3) 0.045 Uiso calc PR 0.521(5) 1 H
C302 0.5081(9) 0.2037(6) 0.2280(3) 0.0348(14) Uani d P 0.479(5) 2 C
H30A 0.5487(9) 0.1344(6) 0.2627(3) 0.045 Uiso calc PR 0.479(5) 2 H
H30B 0.3791(9) 0.2015(6) 0.2157(3) 0.045 Uiso calc PR 0.479(5) 2 H
C304 0.3640(12) 0.3632(6) 0.3276(3) 0.0381(15) Uani d P 0.479(5) 2 C
H30C 0.4287(12) 0.2930(6) 0.3590(3) 0.050 Uiso calc PR 0.479(5) 2 H
H30D 0.2358(12) 0.3510(6) 0.3213(3) 0.050 Uiso calc PR 0.479(5) 2 H
C306 0.2158(12) 0.5193(7) 0.4289(3) 0.041(2) Uani d P 0.479(5) 2 C
H30E 0.2836(12) 0.4489(7) 0.4597(3) 0.053 Uiso calc PR 0.479(5) 2 H
H30F 0.0879(12) 0.5060(7) 0.4234(3) 0.053 Uiso calc PR 0.479(5) 2 H
C308 0.0693(11) 0.6758(6) 0.5316(3) 0.0372(14) Uani d P 0.479(5) 2 C
H30G 0.1397(11) 0.6070(6) 0.5626(3) 0.048 Uiso calc PR 0.479(5) 2 H
H30H -0.0584(11) 0.6612(6) 0.5272(3) 0.048 Uiso calc PR 0.479(5) 2 H
C310 -0.0761(11) 0.8332(6) 0.6336(3) 0.0372(14) Uani d P 0.479(5) 2 C
H31A -0.0020(11) 0.7670(6) 0.6650(3) 0.048 Uiso calc PR 0.479(5) 2 H
H31B -0.2025(11) 0.8158(6) 0.6304(3) 0.048 Uiso calc PR 0.479(5) 2 H
C312 -0.2164(12) 0.9904(6) 0.7333(3) 0.038(2) Uani d P 0.479(5) 2 C
H31C -0.3389(12) 0.9664(6) 0.7333(3) 0.050 Uiso calc PR 0.479(5) 2 H
H31D -0.1333(12) 0.9318(6) 0.7656(3) 0.050 Uiso calc PR 0.479(5) 2 H
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'
Na Na 0.0362 0.0249 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H11W O1W H12W . 100.(4) no
O112 S11 O111 . 103.46(11) yes
O113 S11 O111 . 107.10(10) yes
O114 S11 O111 . 106.48(11) yes
O112 S11 O113 . 115.72(12) yes
O112 S11 O114 . 113.38(12) yes
O113 S11 O114 . 109.88(12) yes
O212 S21 O211 . 100.58(9) yes
O213 S21 O211 . 107.60(11) yes
O214 S21 O211 . 108.40(11) yes
O213 S21 O212 . 112.00(11) yes
O214 S21 O212 . 114.78(12) yes
O214 S21 O213 . 112.49(12) yes
O322 S22 O221 . 103.2(2) yes
O223 S22 O221 . 111.8(2) yes
O324 S22 O221 . 109.2(2) yes
O222 S22 O221 . 102.6(2) yes
O224 S22 O221 . 103.8(2) yes
O323 S22 O221 . 100.0(2) yes
O223 S22 O222 . 114.1(2) yes
O223 S22 O224 . 112.5(2) yes
O222 S22 O224 . 111.1(2) yes
O322 S22 O323 . 115.7(3) yes
O324 S22 O323 . 108.5(3) yes
C11 O111 S11 . 115.8(2) yes
C201 O211 S21 . 117.07(15) yes
C212 O221 S22 . 115.7(2) yes
C312 O221 S22 . 118.1(3) yes
O111 C11 C12 . 107.8(2) yes
C11 C12 C13 . 110.9(2) yes
C12 C13 C14 . 112.2(2) yes
C13 C14 C15 . 113.7(2) yes
C14 C15 C16 . 113.3(2) yes
C15 C16 C16 2_676 113.6(3) yes
O211 C201 C202 . 111.3(3) yes
O211 C201 C302 . 111.7(3) yes
C201 C202 C203 . 118.2(4) yes
C202 C203 C204 . 113.1(4) yes
C302 C203 C304 . 117.7(4) yes
C203 C204 C205 . 115.5(4) yes
C204 C205 C206 . 114.7(4) yes
C304 C205 C306 . 119.3(4) yes
C205 C206 C207 . 115.5(4) yes
C206 C207 C208 . 115.8(4) yes
C306 C207 C308 . 119.6(4) yes
C207 C208 C209 . 115.4(5) yes
C208 C209 C210 . 116.2(4) yes
C308 C209 C310 . 117.8(4) yes
C209 C210 C211 . 115.0(4) yes
C210 C211 C212 . 114.4(4) yes
C310 C211 C312 . 114.2(4) yes
C211 C212 O221 . 108.5(4) yes
C201 C302 C203 . 120.8(4) yes
C203 C304 C205 . 119.4(5) yes
C205 C306 C207 . 119.4(4) yes
C207 C308 C209 . 118.2(5) yes
C209 C310 C211 . 115.5(5) yes
C211 C312 O221 . 108.1(4) yes
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 O223 2_666 2.346(4) no
Na1 O112 . 2.424(2) no
Na1 O214 1_655 2.433(2) no
Na1 O1W 1_744 2.457(3) no
Na1 O213 . 2.532(2) no
Na1 O324 2_666 2.568(7) no
Na1 O214 2_755 2.651(2) no
Na1 O213 2_755 2.796(2) no
Na1 O323 2_666 2.937(8) no
Na2 O222 2_576 2.268(4) no
Na2 O322 2_576 2.292(5) no
Na2 O212 2_665 2.394(2) no
Na2 O113 1_455 2.427(2) no
Na2 O212 . 2.444(2) no
Na2 O114 . 2.470(2) no
Na2 O211 . 2.505(2) no
Na3 O1W 2_576 2.257(3) no
Na3 O113 . 2.356(2) no
Na3 O114 2_765 2.456(2) no
Na3 O212 2_765 2.460(2) no
Na3 O213 2_765 2.572(2) no
Na3 O114 . 2.603(2) no
Na3 O224 2_676 2.986(5) no
O1W Na3 2_576 2.257(3) no
O1W Na1 1_366 2.457(3) no
O1W H11W . 0.73(4) no
O1W H12W . 1.09(5) no
S11 O111 . 1.574(2) yes
S11 O112 . 1.431(2) yes
S11 O113 . 1.446(2) yes
S11 O114 . 1.457(2) yes
S21 O211 . 1.578(2) yes
S21 O212 . 1.449(2) yes
S21 O213 . 1.444(2) yes
S21 O214 . 1.432(2) yes
S22 O221 . 1.575(2) yes
S22 O222 . 1.469(4) yes
S22 O223 . 1.392(3) yes
S22 O224 . 1.486(4) yes
S22 O322 . 1.382(5) yes
S22 O323 . 1.530(6) yes
S22 O324 . 1.402(6) yes
O111 C11 . 1.467(3) yes
O113 Na2 1_655 2.427(2) no
O114 Na3 2_765 2.456(2) no
O211 C201 . 1.445(3) yes
O212 Na2 2_665 2.394(2) no
O212 Na3 2_765 2.460(2) no
O213 Na3 2_765 2.572(2) no
O213 Na1 2_755 2.796(2) no
O214 Na1 1_455 2.433(2) no
O214 Na1 2_755 2.651(2) no
O221 C212 . 1.445(5) yes
O221 C312 . 1.463(6) yes
O222 Na2 2_576 2.268(4) no
O223 Na1 2_666 2.346(4) no
O224 Na3 2_676 2.986(5) no
O322 Na2 2_576 2.292(5) no
O323 Na1 2_666 2.937(8) no
O324 Na1 2_666 2.568(7) no
C11 C12 . 1.496(4) yes
C12 C13 . 1.526(4) yes
C13 C14 . 1.519(4) yes
C14 C15 . 1.524(4) yes
C15 C16 . 1.515(4) yes
C16 C16 2_676 1.525(5) yes
C201 C202 . 1.490(5) yes
C201 C302 . 1.464(6) yes
C203 C202 . 1.488(6) yes
C203 C204 . 1.515(6) yes
C203 C302 . 1.476(6) yes
C203 C304 . 1.470(6) yes
C205 C204 . 1.502(6) yes
C205 C206 . 1.505(6) yes
C205 C304 . 1.476(6) yes
C205 C306 . 1.458(6) yes
C207 C306 . 1.484(7) yes
C207 C308 . 1.470(6) yes
C207 C206 . 1.499(6) yes
C207 C208 . 1.509(6) yes
C209 C208 . 1.495(6) yes
C209 C210 . 1.510(6) yes
C209 C308 . 1.489(6) yes
C209 C310 . 1.485(6) yes
C211 C210 . 1.488(6) yes
C211 C212 . 1.490(6) yes
C211 C310 . 1.506(6) yes
C211 C312 . 1.481(6) yes
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_4
_geom_torsion
_geom_torsion_publ_flag
O112 S11 O111 C11 . 167.6(2) no
O113 S11 O111 C11 . 44.8(2) no
O114 S11 O111 C11 . -72.7(2) no
O214 S21 O211 C201 . 58.6(2) no
O213 S21 O211 C201 . -63.3(2) no
O212 S21 O211 C201 . 179.4(2) no
O322 S22 O221 C212 . 151.9(5) no
O223 S22 O221 C212 . -64.3(4) no
O324 S22 O221 C212 . 25.2(5) no
O222 S22 O221 C212 . 173.0(4) no
O224 S22 O221 C212 . 57.2(4) no
O323 S22 O221 C212 . -88.5(4) no
O322 S22 O221 C312 . -170.6(5) no
O223 S22 O221 C312 . -26.8(5) no
O324 S22 O221 C312 . 62.7(5) no
O222 S22 O221 C312 . -149.5(4) no
O224 S22 O221 C312 . 94.7(5) no
O323 S22 O221 C312 . -51.0(5) no
S11 O111 C11 C12 . 167.9(2) no
O111 C11 C12 C13 . 173.1(2) yes
C11 C12 C13 C14 . 179.2(3) no
C12 C13 C14 C15 . 175.3(3) no
C13 C14 C15 C16 . 179.4(3) no
C14 C15 C16 C16 2_676 179.6(3) no
S21 O211 C201 C302 . -146.0(3) no
S21 O211 C201 C202 . 167.0(3) no
C204 C203 C202 C201 . 169.2(4) no
O211 C201 C202 C203 . 53.7(5) yes
C206 C205 C204 C203 . 179.5(4) no
C202 C203 C204 C205 . 173.7(4) no
C208 C207 C206 C205 . -179.3(4) no
C204 C205 C206 C207 . 179.4(4) no
C210 C209 C208 C207 . -179.9(4) no
C206 C207 C208 C209 . 179.3(5) no
C212 C211 C210 C209 . -179.6(4) no
C208 C209 C210 C211 . 178.9(5) no
S22 O221 C212 C211 . 168.2(3) no
C210 C211 C212 O221 . 178.9(4) no
O211 C201 C302 C203 . -50.6(6) yes
C304 C203 C302 C201 . -170.7(5) no
C302 C203 C304 C205 . -178.7(5) no
C306 C205 C304 C203 . -178.7(5) no
C304 C205 C306 C207 . 180.0(5) no
C308 C207 C306 C205 . -179.0(5) no
C306 C207 C308 C209 . -179.2(5) no
C310 C209 C308 C207 . -179.2(5) no
C308 C209 C310 C211 . -178.1(5) no
C312 C211 C310 C209 . -177.8(5) no
S22 O221 C312 C211 . -161.0(3) no
C310 C211 C312 O221 . -175.2(5) yes