#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/61/2216122.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_2216122
loop_
_publ_author_name
'Cumpstey, Ian'
'Eriksson, Lars'
_publ_section_title
;
 Bis(methyl
 2,4,6-tri-O-acetyl-β-<small>D</small>-allofuranosid-3-yl)sulfane
;
_journal_coeditor_code           SJ2366
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4197
_journal_page_last               o4197
_journal_paper_doi               10.1107/S1600536807047150
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H38 O16 S'
_chemical_formula_moiety         'C26 H38 O16 S'
_chemical_formula_sum            'C26 H38 O16 S'
_chemical_formula_weight         638.62
_chemical_name_systematic
;
Bis(methyl 2,4,6-tri-O-acetyl-β-D-allofuranosid-3-yl)sulfane
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 109.258(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6458(13)
_cell_length_b                   7.2018(3)
_cell_length_c                   21.3260(12)
_cell_measurement_reflns_used    5794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.1036
_cell_measurement_theta_min      3.8328
_cell_volume                     3283.4(3)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'Crysalis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-II with Sapphire-III CCD'
_diffrn_measurement_method       'ω scans at different θ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10820
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.266
_refine_ls_abs_structure_details 'Flack (1983), 1101 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(9)
_refine_ls_extinction_coef       0.0036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0394
_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)+(0.0718P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                3486
_reflns_number_total             4492
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2366.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2216122
_cod_database_fobs_code          2216122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
S S1 0.0000 0.92953(13) 0.5000 0.0534(3) Uani d S 1
C C13 0.06297(12) 0.7707(4) 0.49958(13) 0.0444(6) Uani d . 1
H H13 0.0447 0.6545 0.4777 0.053 Uiso calc R 1
C C14 0.10871(13) 0.7272(4) 0.56881(13) 0.0473(7) Uani d . 1
H H14 0.1396 0.6380 0.5639 0.057 Uiso calc R 1
C C15 0.14320(13) 0.8986(5) 0.60214(13) 0.0520(7) Uani d . 1
H H15 0.1131 0.9893 0.6078 0.062 Uiso calc R 1
O O15 0.17528(8) 0.9763(3) 0.56093(9) 0.0549(5) Uani d . 1
C C11 0.13600(12) 1.0308(4) 0.49624(13) 0.0479(7) Uani d . 1
H H11 0.1064 1.1268 0.4992 0.057 Uiso calc R 1
C C12 0.10163(12) 0.8597(4) 0.46103(13) 0.0465(7) Uani d . 1
H H12 0.1324 0.7692 0.4567 0.056 Uiso calc R 1
O O14 0.07742(10) 0.6447(3) 0.61058(10) 0.0607(6) Uani d . 1
C C14A 0.08051(18) 0.4616(6) 0.6179(2) 0.0791(10) Uani d . 1
O O14B 0.1048(3) 0.3678(5) 0.5886(3) 0.173(2) Uani d . 1
C C14C 0.0512(3) 0.3921(8) 0.6656(3) 0.127(2) Uani d . 1
H H14A 0.0396 0.2643 0.6561 0.191 Uiso calc R 1
H H14B 0.0146 0.4643 0.6620 0.191 Uiso calc R 1
H H14C 0.0804 0.4024 0.7099 0.191 Uiso calc R 1
C C16 0.19207(16) 0.8600(6) 0.66876(16) 0.0745(10) Uani d . 1
H H16A 0.2140 0.9738 0.6869 0.089 Uiso calc R 1
H H16B 0.1722 0.8132 0.6995 0.089 Uiso calc R 1
O O16 0.23542(11) 0.7255(5) 0.66035(11) 0.0822(8) Uani d . 1
C C16A 0.2510(2) 0.5855(8) 0.6984(2) 0.1022(15) Uani d . 1
O O16B 0.2344(4) 0.5756(11) 0.7444(3) 0.272(5) Uani d . 1
C C16C 0.2925(2) 0.4510(10) 0.6811(3) 0.1246(19) Uani d . 1
H H16C 0.3351 0.4924 0.6992 0.187 Uiso calc R 1
H H16D 0.2810 0.4416 0.6337 0.187 Uiso calc R 1
H H16E 0.2885 0.3316 0.6993 0.187 Uiso calc R 1
O O11 0.17385(10) 1.0956(4) 0.46204(11) 0.0665(6) Uani d . 1
C C11A 0.1962(3) 1.2802(7) 0.4788(3) 0.1078(17) Uani d . 1
H H11A 0.1622 1.3661 0.4625 0.162 Uiso calc R 1
H H11B 0.2276 1.3073 0.4589 0.162 Uiso calc R 1
H H11C 0.2140 1.2914 0.5262 0.162 Uiso calc R 1
O O12 0.06299(9) 0.9156(3) 0.39597(9) 0.0605(6) Uani d . 1
C C12A 0.05499(17) 0.7933(6) 0.34735(16) 0.0647(9) Uani d . 1
O O12B 0.07856(16) 0.6436(5) 0.35551(13) 0.1047(10) Uani d . 1
C C12C 0.0102(2) 0.8648(7) 0.28403(17) 0.0952(14) Uani d . 1
H H12A 0.0015 0.7691 0.2509 0.143 Uiso calc R 1
H H12B 0.0281 0.9701 0.2694 0.143 Uiso calc R 1
H H12C -0.0280 0.9012 0.2910 0.143 Uiso calc R 1
S S2 0.5000 0.97527(14) 0.0000 0.0504(3) Uani d S 1
C C23 0.46337(14) 0.8177(4) 0.04313(13) 0.0484(7) Uani d . 1
H H23 0.4889 0.7050 0.0555 0.058 Uiso calc R 1
C C24 0.39672(15) 0.7633(4) 0.00179(14) 0.0545(8) Uani d . 1
H H24 0.3807 0.6756 0.0274 0.065 Uiso calc R 1
C C25 0.35471(13) 0.9327(5) -0.01386(14) 0.0555(7) Uani d . 1
H H25 0.3706 1.0234 -0.0386 0.067 Uiso calc R 1
O O25 0.35581(8) 1.0108(3) 0.04826(9) 0.0588(6) Uani d . 1
C C21 0.41579(12) 1.0751(5) 0.08979(13) 0.0510(7) Uani d . 1
H H21 0.4316 1.1737 0.0679 0.061 Uiso calc R 1
C C22 0.45988(13) 0.9110(5) 0.10616(13) 0.0495(7) Uani d . 1
H H22 0.4447 0.8204 0.1315 0.059 Uiso calc R 1
O O21 0.40895(10) 1.1376(4) 0.14776(10) 0.0702(7) Uani d . 1
C C21A 0.3779(2) 1.3135(9) 0.1412(2) 0.124(2) Uani d . 1
H H21A 0.4072 1.4111 0.1424 0.186 Uiso calc R 1
H H21B 0.3616 1.3296 0.1771 0.186 Uiso calc R 1
H H21C 0.3442 1.3177 0.0997 0.186 Uiso calc R 1
O O22 0.52012(8) 0.9780(3) 0.14720(8) 0.0509(5) Uani d . 1
C C22A 0.55538(16) 0.8637(6) 0.19447(15) 0.0627(9) Uani d . 1
O O22B 0.53879(16) 0.7114(5) 0.20135(15) 0.1117(11) Uani d . 1
C C22C 0.61622(14) 0.9470(7) 0.23186(15) 0.0776(11) Uani d . 1
H H22A 0.6287 0.9063 0.2772 0.116 Uiso calc R 1
H H22B 0.6126 1.0798 0.2302 0.116 Uiso calc R 1
H H22C 0.6470 0.9090 0.2125 0.116 Uiso calc R 1
O O24 0.39636(12) 0.6743(3) -0.05891(11) 0.0684(6) Uani d . 1
C C24A 0.3899(2) 0.4933(6) -0.06424(18) 0.0844(11) Uani d . 1
O O24B 0.3825(4) 0.4096(5) -0.0215(2) 0.248(4) Uani d . 1
C C24C 0.3930(3) 0.4115(7) -0.1262(2) 0.1039(14) Uani d . 1
H H24A 0.3988 0.2797 -0.1208 0.156 Uiso calc R 1
H H24B 0.4274 0.4647 -0.1368 0.156 Uiso calc R 1
H H24C 0.3547 0.4366 -0.1616 0.156 Uiso calc R 1
C C26 0.28733(15) 0.8875(6) -0.05192(17) 0.0718(10) Uani d . 1
H H26A 0.2854 0.8141 -0.0907 0.086 Uiso calc R 1
H H26B 0.2701 0.8136 -0.0241 0.086 Uiso calc R 1
O O26 0.25050(9) 1.0513(4) -0.07258(10) 0.0655(6) Uani d . 1
C C26A 0.24722(15) 1.1191(6) -0.13217(16) 0.0696(10) Uani d . 1
O O26B 0.27403(14) 1.0533(6) -0.16579(13) 0.1082(11) Uani d . 1
C C26C 0.2064(2) 1.2840(9) -0.1493(2) 0.1140(19) Uani d . 1
H H26C 0.2038 1.3269 -0.1928 0.171 Uiso calc R 1
H H26D 0.2236 1.3805 -0.1174 0.171 Uiso calc R 1
H H26E 0.1654 1.2520 -0.1489 0.171 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C13 S1 C13 2_556 . 102.64(18)
C12 C13 C14 . . 106.2(2)
C12 C13 S1 . . 109.04(19)
C14 C13 S1 . . 113.80(18)
C12 C13 H13 . . 109.2
C14 C13 H13 . . 109.2
S1 C13 H13 . . 109.2
O14 C14 C15 . . 109.3(2)
O14 C14 C13 . . 111.6(2)
C15 C14 C13 . . 111.6(2)
O14 C14 H14 . . 108.1
C15 C14 H14 . . 108.1
C13 C14 H14 . . 108.1
O15 C15 C14 . . 108.7(2)
O15 C15 C16 . . 106.7(2)
C14 C15 C16 . . 113.4(3)
O15 C15 H15 . . 109.3
C14 C15 H15 . . 109.3
C16 C15 H15 . . 109.3
C15 O15 C11 . . 114.94(19)
O11 C11 O15 . . 107.9(2)
O11 C11 C12 . . 108.7(2)
O15 C11 C12 . . 108.0(2)
O11 C11 H11 . . 110.7
O15 C11 H11 . . 110.7
C12 C11 H11 . . 110.7
O12 C12 C11 . . 107.5(2)
O12 C12 C13 . . 111.4(2)
C11 C12 C13 . . 111.5(2)
O12 C12 H12 . . 108.8
C11 C12 H12 . . 108.8
C13 C12 H12 . . 108.8
C14A O14 C14 . . 117.8(2)
O14B C14A O14 . . 121.7(3)
O14B C14A C14C . . 124.7(4)
O14 C14A C14C . . 113.6(3)
C14A C14C H14A . . 109.5
C14A C14C H14B . . 109.5
H14A C14C H14B . . 109.5
C14A C14C H14C . . 109.5
H14A C14C H14C . . 109.5
H14B C14C H14C . . 109.5
O16 C16 C15 . . 109.1(3)
O16 C16 H16A . . 109.9
C15 C16 H16A . . 109.9
O16 C16 H16B . . 109.9
C15 C16 H16B . . 109.9
H16A C16 H16B . . 108.3
C16A O16 C16 . . 121.0(3)
O16B C16A O16 . . 119.3(6)
O16B C16A C16C . . 125.4(5)
O16 C16A C16C . . 115.3(4)
C16A C16C H16C . . 109.5
C16A C16C H16D . . 109.5
H16C C16C H16D . . 109.5
C16A C16C H16E . . 109.5
H16C C16C H16E . . 109.5
H16D C16C H16E . . 109.5
C11 O11 C11A . . 114.5(3)
O11 C11A H11A . . 109.5
O11 C11A H11B . . 109.5
H11A C11A H11B . . 109.5
O11 C11A H11C . . 109.5
H11A C11A H11C . . 109.5
H11B C11A H11C . . 109.5
C12A O12 C12 . . 116.9(3)
O12B C12A O12 . . 123.2(3)
O12B C12A C12C . . 125.8(4)
O12 C12A C12C . . 110.9(4)
C12A C12C H12A . . 109.5
C12A C12C H12B . . 109.5
H12A C12C H12B . . 109.5
C12A C12C H12C . . 109.5
H12A C12C H12C . . 109.5
H12B C12C H12C . . 109.5
C23 S2 C23 . 2_655 103.03(19)
C24 C23 C22 . . 107.0(2)
C24 C23 S2 . . 113.33(19)
C22 C23 S2 . . 109.5(2)
C24 C23 H23 . . 109.0
C22 C23 H23 . . 109.0
S2 C23 H23 . . 109.0
O24 C24 C25 . . 110.0(2)
O24 C24 C23 . . 110.1(2)
C25 C24 C23 . . 110.5(2)
O24 C24 H24 . . 108.7
C25 C24 H24 . . 108.7
C23 C24 H24 . . 108.7
O25 C25 C26 . . 106.8(2)
O25 C25 C24 . . 107.1(2)
C26 C25 C24 . . 113.2(3)
O25 C25 H25 . . 109.9
C26 C25 H25 . . 109.9
C24 C25 H25 . . 109.9
C25 O25 C21 . . 115.02(19)
O21 C21 O25 . . 107.3(2)
O21 C21 C22 . . 108.1(2)
O25 C21 C22 . . 108.0(3)
O21 C21 H21 . . 111.1
O25 C21 H21 . . 111.1
C22 C21 H21 . . 111.1
O22 C22 C21 . . 107.4(2)
O22 C22 C23 . . 111.6(2)
C21 C22 C23 . . 111.3(2)
O22 C22 H22 . . 108.8
C21 C22 H22 . . 108.8
C23 C22 H22 . . 108.8
C21 O21 C21A . . 113.5(3)
O21 C21A H21A . . 109.5
O21 C21A H21B . . 109.5
H21A C21A H21B . . 109.5
O21 C21A H21C . . 109.5
H21A C21A H21C . . 109.5
H21B C21A H21C . . 109.5
C22A O22 C22 . . 117.4(3)
O22B C22A O22 . . 121.8(3)
O22B C22A C22C . . 126.1(3)
O22 C22A C22C . . 112.0(3)
C22A C22C H22A . . 109.5
C22A C22C H22B . . 109.5
H22A C22C H22B . . 109.5
C22A C22C H22C . . 109.5
H22A C22C H22C . . 109.5
H22B C22C H22C . . 109.5
C24A O24 C24 . . 119.1(3)
O24B C24A O24 . . 119.5(4)
O24B C24A C24C . . 124.4(4)
O24 C24A C24C . . 116.1(3)
C24A C24C H24A . . 109.5
C24A C24C H24B . . 109.5
H24A C24C H24B . . 109.5
C24A C24C H24C . . 109.5
H24A C24C H24C . . 109.5
H24B C24C H24C . . 109.5
O26 C26 C25 . . 111.8(3)
O26 C26 H26A . . 109.2
C25 C26 H26A . . 109.2
O26 C26 H26B . . 109.2
C25 C26 H26B . . 109.2
H26A C26 H26B . . 107.9
C26A O26 C26 . . 116.0(3)
O26B C26A O26 . . 123.4(4)
O26B C26A C26C . . 125.3(4)
O26 C26A C26C . . 111.3(3)
C26A C26C H26C . . 109.5
C26A C26C H26D . . 109.5
H26C C26C H26D . . 109.5
C26A C26C H26E . . 109.5
H26C C26C H26E . . 109.5
H26D C26C H26E . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S1 C13 2_556 1.831(3)
S1 C13 . 1.831(3)
C13 C12 . 1.526(4)
C13 C14 . 1.530(4)
C13 H13 . 0.9800
C14 O14 . 1.437(3)
C14 C15 . 1.508(5)
C14 H14 . 0.9800
C15 O15 . 1.426(3)
C15 C16 . 1.511(4)
C15 H15 . 0.9800
O15 C11 . 1.428(3)
C11 O11 . 1.377(3)
C11 C12 . 1.517(4)
C11 H11 . 0.9800
C12 O12 . 1.432(3)
C12 H12 . 0.9800
O14 C14A . 1.327(5)
C14A O14B . 1.173(5)
C14A C14C . 1.474(5)
C14C H14A . 0.9600
C14C H14B . 0.9600
C14C H14C . 0.9600
C16 O16 . 1.432(5)
C16 H16A . 0.9700
C16 H16B . 0.9700
O16 C16A . 1.269(6)
C16A O16B . 1.163(5)
C16A C16C . 1.478(8)
C16C H16C . 0.9600
C16C H16D . 0.9600
C16C H16E . 0.9600
O11 C11A . 1.425(6)
C11A H11A . 0.9600
C11A H11B . 0.9600
C11A H11C . 0.9600
O12 C12A . 1.327(4)
C12A O12B . 1.190(5)
C12A C12C . 1.488(5)
C12C H12A . 0.9600
C12C H12B . 0.9600
C12C H12C . 0.9600
S2 C23 . 1.824(3)
S2 C23 2_655 1.824(3)
C23 C24 . 1.527(4)
C23 C22 . 1.528(4)
C23 H23 . 0.9800
C24 O24 . 1.442(4)
C24 C25 . 1.515(5)
C24 H24 . 0.9800
C25 O25 . 1.432(4)
C25 C26 . 1.509(4)
C25 H25 . 0.9800
O25 C21 . 1.432(3)
C21 O21 . 1.372(3)
C21 C22 . 1.511(4)
C21 H21 . 0.9800
C22 O22 . 1.439(3)
C22 H22 . 0.9800
O21 C21A . 1.432(6)
C21A H21A . 0.9600
C21A H21B . 0.9600
C21A H21C . 0.9600
O22 C22A . 1.342(4)
C22A O22B . 1.184(5)
C22A C22C . 1.473(5)
C22C H22A . 0.9600
C22C H22B . 0.9600
C22C H22C . 0.9600
O24 C24A . 1.313(5)
C24A O24B . 1.151(5)
C24A C24C . 1.470(6)
C24C H24A . 0.9600
C24C H24B . 0.9600
C24C H24C . 0.9600
C26 O26 . 1.428(5)
C26 H26A . 0.9700
C26 H26B . 0.9700
O26 C26A . 1.340(4)
C26A O26B . 1.181(4)
C26A C26C . 1.474(7)
C26C H26C . 0.9600
C26C H26D . 0.9600
C26C H26E . 0.9600
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
C13 S1 C13 C12 2_556 147.8(2)
C13 S1 C13 C14 2_556 -93.8(2)
C12 C13 C14 O14 . 179.1(2)
S1 C13 C14 O14 . 59.1(3)
C12 C13 C14 C15 . 56.5(3)
S1 C13 C14 C15 . -63.5(3)
O14 C14 C15 O15 . 178.6(2)
C13 C14 C15 O15 . -57.6(3)
O14 C14 C15 C16 . 60.0(3)
C13 C14 C15 C16 . -176.1(2)
C14 C15 O15 C11 . 60.2(3)
C16 C15 O15 C11 . -177.1(3)
C15 O15 C11 O11 . -177.7(3)
C15 O15 C11 C12 . -60.4(3)
O11 C11 C12 O12 . -62.6(3)
O15 C11 C12 O12 . -179.32(19)
O11 C11 C12 C13 . 175.1(2)
O15 C11 C12 C13 . 58.4(3)
C14 C13 C12 O12 . -177.0(2)
S1 C13 C12 O12 . -54.0(3)
C14 C13 C12 C11 . -56.9(3)
S1 C13 C12 C11 . 66.1(3)
C15 C14 O14 C14A . -136.4(3)
C13 C14 O14 C14A . 99.7(3)
C14 O14 C14A O14B . -4.3(7)
C14 O14 C14A C14C . 175.5(4)
O15 C15 C16 O16 . -62.7(4)
C14 C15 C16 O16 . 57.0(4)
C15 C16 O16 C16A . -132.0(4)
C16 O16 C16A O16B . -7.2(9)
C16 O16 C16A C16C . 175.8(4)
O15 C11 O11 C11A . -78.7(4)
C12 C11 O11 C11A . 164.4(3)
C11 C12 O12 C12A . 146.0(3)
C13 C12 O12 C12A . -91.5(3)
C12 O12 C12A O12B . -0.7(5)
C12 O12 C12A C12C . 175.7(3)
C23 S2 C23 C22 2_655 151.4(2)
C23 S2 C23 C24 2_655 -89.2(2)
C22 C23 C24 O24 . 179.8(2)
S2 C23 C24 O24 . 59.0(3)
C22 C23 C24 C25 . 58.1(3)
S2 C23 C24 C25 . -62.8(3)
O24 C24 C25 O25 . 178.4(2)
C23 C24 C25 O25 . -59.8(3)
O24 C24 C25 C26 . 60.9(3)
C23 C24 C25 C26 . -177.2(2)
C26 C25 O25 C21 . -175.8(3)
C24 C25 O25 C21 . 62.6(3)
C25 O25 C21 O21 . -177.5(3)
C25 O25 C21 C22 . -61.2(3)
O21 C21 C22 O22 . -64.9(3)
O25 C21 C22 O22 . 179.29(18)
O21 C21 C22 C23 . 172.7(2)
O25 C21 C22 C23 . 56.8(3)
C24 C23 C22 O22 . -176.6(2)
S2 C23 C22 O22 . -53.4(3)
C24 C23 C22 C21 . -56.6(3)
S2 C23 C22 C21 . 66.6(3)
O25 C21 O21 C21A . -74.9(4)
C22 C21 O21 C21A . 168.8(3)
C21 C22 O22 C22A . 145.7(2)
C23 C22 O22 C22A . -92.1(3)
C22 O22 C22A O22B . 2.1(5)
C22 O22 C22A C22C . 178.7(2)
C25 C24 O24 C24A . -134.0(4)
C23 C24 O24 C24A . 104.0(4)
C24 O24 C24A O24B . 2.7(8)
C24 O24 C24A C24C . -177.2(3)
O25 C25 C26 O26 . 69.2(3)
C24 C25 C26 O26 . -173.2(3)
C25 C26 O26 C26A . 89.9(3)
C26 O26 C26A O26B . -2.0(5)
C26 O26 C26A C26C . 178.1(4)
