##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2008-12-18
_journal_date_accepted     2008-12-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      2
_journal_page_first     o265
_journal_page_last     o265
_journal_paper_category     QO
_journal_coeditor_code     TK2347
_publ_contact_author_name     'Prof. Uk Lee'
_publ_contact_author_address
;
Department of Chemistry
Pukyong National University
599-1 Daeyeon 3-dong Nam-gu,
Busan 608-737, Republic of Korea
;
_publ_contact_author_email     'uklee@pknu.ac.kr'
_publ_contact_author_fax     '+82-51-629-5583'
_publ_contact_author_phone     '+82-51-629-5596'
_publ_section_title
;
Butyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Choi, Hong Dae' .
;
Department of Chemistry,
Dongeui University, San 24 Kaya-dong Busanjin-gu,
Busan 614-714, Republic of Korea
;
    'Seo, Pil Ja' .
;
Department of Chemistry,
Dongeui University, San 24 Kaya-dong Busanjin-gu,
Busan 614-714, Republic of Korea
;
    'Son, Byeng Wha' .
;
Department of Chemistry
Pukyong National University
599-1 Daeyeon 3-dong Nam-gu,
Busan 608-737, Republic of Korea
;
    'Lee, Uk' .
;
Department of Chemistry
Pukyong National University
599-1 Daeyeon 3-dong Nam-gu,
Busan 608-737, Republic of Korea
;
_publ_section_synopsis     .
data_I
_chemical_name_systematic
;
Butyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C15 H17 Br O4 S'
_chemical_formula_sum     'C15 H17 Br O4 S'
_chemical_formula_iupac     'C15 H17 Br O4 S'
_chemical_formula_weight     373.26
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.4200(10)
_cell_length_b     10.2550(10)
_cell_length_c     10.3060(10)
_cell_angle_alpha     97.503(2)
_cell_angle_beta     99.711(2)
_cell_angle_gamma     108.678(2)
_cell_volume     814.55(15)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3446
_cell_measurement_theta_min     2.6
_cell_measurement_theta_max     27.0
_cell_measurement_temperature     298(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.40
_exptl_crystal_size_min     0.30
_exptl_crystal_density_diffrn     1.522
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     380
_exptl_absorpt_coefficient_mu     2.663
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1999)'
_exptl_absorpt_correction_T_min     0.353
_exptl_absorpt_correction_T_max     0.451
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     10.0
_diffrn_reflns_number     6560
_diffrn_reflns_av_R_equivalents     0.017
_diffrn_reflns_av_sigmaI/netI     0.024
_diffrn_reflns_theta_min     2.1
_diffrn_reflns_theta_max     26.0
_diffrn_reflns_theta_full     26.0
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full     0.989
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     .
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     .
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     3179
_reflns_number_gt     2645
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.043
_refine_ls_R_factor_gt     0.033
_refine_ls_wR_factor_gt     0.084
_refine_ls_wR_factor_ref     0.089
_refine_ls_goodness_of_fit_ref     1.14
_refine_ls_restrained_S_all     1.17
_refine_ls_number_reflns     3179
_refine_ls_number_parameters     229
_refine_ls_number_restraints     64
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0442P)²+0.2004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     ?
_refine_ls_shift/su_max_lt     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.30
_refine_diff_density_min     -0.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2001)'
_computing_cell_refinement     'SAINT (Bruker, 2001)'
_computing_data_reduction     'SAINT (Bruker, 2001)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
                      'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Br Br -0.42599(4) 0.24082(3) 0.12584(3) 0.06775(14) Uani d . 1 . .
    S S 0.32177(9) 0.58854(7) 0.45871(6) 0.04988(17) Uani d . 1 . .
    O O1 0.3033(2) 0.46045(17) 0.07725(15) 0.0442(4) Uani d . 1 . .
    O O2 0.7594(3) 0.8276(2) 0.2120(2) 0.0686(6) Uani d . 1 . .
    O O3 0.5174(3) 0.8291(2) 0.2711(2) 0.0721(6) Uani d . 1 . .
    O O4 0.2197(3) 0.4784(2) 0.52321(18) 0.0618(5) Uani d . 1 . .
    C C1 0.2665(3) 0.5195(2) 0.2849(2) 0.0413(5) Uani d . 1 . .
    C C2 0.0997(3) 0.4347(2) 0.2012(2) 0.0401(5) Uani d . 1 . .
    C C3 -0.0682(3) 0.3882(3) 0.2186(2) 0.0447(5) Uani d . 1 . .
    H H3 -0.0941 0.4108 0.3010 0.054 Uiso calc R 1 . .
    C C4 -0.1944(3) 0.3070(3) 0.1078(3) 0.0472(6) Uani d . 1 . .
    C C5 -0.1604(4) 0.2716(3) -0.0175(3) 0.0509(6) Uani d . 1 . .
    H H5 -0.2500 0.2159 -0.0889 0.061 Uiso calc R 1 . .
    C C6 0.0052(3) 0.3188(3) -0.0354(2) 0.0478(6) Uani d . 1 . .
    H H6 0.0307 0.2966 -0.1181 0.057 Uiso calc R 1 . .
    C C7 0.1318(3) 0.4008(2) 0.0749(2) 0.0414(5) Uani d . 1 . .
    C C8 0.3827(3) 0.5320(2) 0.2067(2) 0.0417(5) Uani d . 1 A .
    C C9 0.5701(3) 0.6117(3) 0.2310(3) 0.0460(6) Uani d . 1 . .
    H H9A 0.6150 0.5767 0.1586 0.055 Uiso calc R 1 A .
    H H9B 0.6281 0.5959 0.3140 0.055 Uiso calc R 1 . .
    C C10 0.6090(3) 0.7675(3) 0.2403(3) 0.0506(6) Uani d . 1 A .
    C C11A 0.8140(8) 0.9810(14) 0.2252(11) 0.087(3) Uani d PDU 0.720(8) A 1
    H H11A 0.8117 1.0245 0.3139 0.104 Uiso calc PR 0.720(8) A 1
    H H11B 0.7375 1.0053 0.1590 0.104 Uiso calc PR 0.720(8) A 1
    C C12A 0.9913(6) 1.0302(6) 0.2033(6) 0.0749(16) Uani d PDU 0.720(8) A 1
    H H12A 1.0207 1.1232 0.1821 0.090 Uiso calc PR 0.720(8) A 1
    H H12B 1.0036 0.9664 0.1307 0.090 Uiso calc PR 0.720(8) A 1
    C C13A 1.1021(6) 1.0324(8) 0.3331(7) 0.098(2) Uani d PDU 0.720(8) A 1
    H H13A 1.0712 1.0833 0.4050 0.117 Uiso calc PR 0.720(8) A 1
    H H13B 1.0766 0.9366 0.3464 0.117 Uiso calc PR 0.720(8) A 1
    C C14A 1.2899(7) 1.0964(9) 0.3450(10) 0.134(3) Uani d PDU 0.720(8) A 1
    H H14A 1.3499 1.0967 0.4330 0.202 Uiso calc PR 0.720(8) A 1
    H H14B 1.3173 1.1911 0.3309 0.202 Uiso calc PR 0.720(8) A 1
    H H14C 1.3243 1.0429 0.2788 0.202 Uiso calc PR 0.720(8) A 1
    C C11B 0.806(2) 0.973(3) 0.183(2) 0.070(5) Uani d PDU 0.280(8) A 2
    H H11C 0.7231 1.0153 0.2025 0.084 Uiso calc PR 0.280(8) A 2
    H H11D 0.8138 0.9721 0.0903 0.084 Uiso calc PR 0.280(8) A 2
    C C12B 0.9768(19) 1.049(2) 0.275(3) 0.127(7) Uani d PDU 0.280(8) A 2
    H H12C 0.9614 1.0361 0.3645 0.153 Uiso calc PR 0.280(8) A 2
    H H12D 1.0003 1.1475 0.2746 0.153 Uiso calc PR 0.280(8) A 2
    C C13B 1.1377(19) 1.0231(18) 0.2628(16) 0.087(5) Uani d PDU 0.280(8) A 2
    H H13C 1.1320 0.9270 0.2622 0.105 Uiso calc PR 0.280(8) A 2
    H H13D 1.1884 1.0601 0.1915 0.105 Uiso calc PR 0.280(8) A 2
    C C14B 1.207(3) 1.117(2) 0.3964(16) 0.124(6) Uani d PDU 0.280(8) A 2
    H H14D 1.3305 1.1547 0.4133 0.186 Uiso calc PR 0.280(8) A 2
    H H14E 1.1729 1.0655 0.4643 0.186 Uiso calc PR 0.280(8) A 2
    H H14F 1.1634 1.1931 0.3985 0.186 Uiso calc PR 0.280(8) A 2
    C C15 0.2192(5) 0.7173(3) 0.4576(3) 0.0679(8) Uani d . 1 . .
    H H15A 0.0971 0.6710 0.4266 0.102 Uiso calc R 1 . .
    H H15B 0.2615 0.7788 0.3987 0.102 Uiso calc R 1 . .
    H H15C 0.2442 0.7710 0.5468 0.102 Uiso calc R 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    Br C4 . 1.899(3) ?
    S O4 . 1.491(2) ?
    S C1 . 1.762(2) ?
    S C15 . 1.794(3) ?
    O1 C7 . 1.370(3) ?
    O1 C8 . 1.376(3) ?
    O2 C10 . 1.319(3) ?
    O2 C11A . 1.471(14) ?
    O2 C11B . 1.50(3) ?
    O3 C10 . 1.199(3) ?
    C1 C8 . 1.355(3) ?
    C1 C2 . 1.444(3) ?
    C2 C3 . 1.391(3) ?
    C2 C7 . 1.396(3) ?
    C3 C4 . 1.380(4) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.396(4) ?
    C5 C6 . 1.376(4) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.380(3) ?
    C6 H6 . 0.9300 ?
    C8 C9 . 1.486(3) ?
    C9 C10 . 1.511(4) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C11A C12A . 1.482(2) ?
    C11A H11A . 0.9700 ?
    C11A H11B . 0.9700 ?
    C12A C13A . 1.489(2) ?
    C12A H12A . 0.9700 ?
    C12A H12B . 0.9700 ?
    C13A C14A . 1.482(2) ?
    C13A H13A . 0.9700 ?
    C13A H13B . 0.9700 ?
    C14A H14A . 0.9600 ?
    C14A H14B . 0.9600 ?
    C14A H14C . 0.9600 ?
    C11B C12B . 1.481(2) ?
    C11B H11C . 0.9700 ?
    C11B H11D . 0.9700 ?
    C12B C13B . 1.483(2) ?
    C12B H12C . 0.9700 ?
    C12B H12D . 0.9700 ?
    C13B C14B . 1.481(2) ?
    C13B H13C . 0.9700 ?
    C13B H13D . 0.9700 ?
    C14B H14D . 0.9600 ?
    C14B H14E . 0.9600 ?
    C14B H14F . 0.9600 ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 0.9600 ?
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
    _geom_angle_publ_flag
    O4 S C1 . . 106.92(12) ?
    O4 S C15 . . 105.78(14) ?
    C1 S C15 . . 98.46(13) ?
    C7 O1 C8 . . 106.62(17) ?
    C10 O2 C11A . . 115.2(3) ?
    C10 O2 C11B . . 120.0(10) ?
    C11A O2 C11B . . 16.2(11) ?
    C8 C1 C2 . . 107.4(2) ?
    C8 C1 S . . 123.77(19) ?
    C2 C1 S . . 128.70(18) ?
    C3 C2 C7 . . 119.5(2) ?
    C3 C2 C1 . . 135.8(2) ?
    C7 C2 C1 . . 104.6(2) ?
    C4 C3 C2 . . 116.8(2) ?
    C4 C3 H3 . . 121.6 ?
    C2 C3 H3 . . 121.6 ?
    C3 C4 C5 . . 123.2(2) ?
    C3 C4 Br . . 118.51(19) ?
    C5 C4 Br . . 118.29(19) ?
    C6 C5 C4 . . 120.2(2) ?
    C6 C5 H5 . . 119.9 ?
    C4 C5 H5 . . 119.9 ?
    C5 C6 C7 . . 116.8(2) ?
    C5 C6 H6 . . 121.6 ?
    C7 C6 H6 . . 121.6 ?
    O1 C7 C6 . . 125.9(2) ?
    O1 C7 C2 . . 110.7(2) ?
    C6 C7 C2 . . 123.5(2) ?
    C1 C8 O1 . . 110.7(2) ?
    C1 C8 C9 . . 133.3(2) ?
    O1 C8 C9 . . 115.9(2) ?
    C8 C9 C10 . . 112.3(2) ?
    C8 C9 H9A . . 109.1 ?
    C10 C9 H9A . . 109.1 ?
    C8 C9 H9B . . 109.1 ?
    C10 C9 H9B . . 109.1 ?
    H9A C9 H9B . . 107.9 ?
    O3 C10 O2 . . 124.3(3) ?
    O3 C10 C9 . . 124.9(3) ?
    O2 C10 C9 . . 110.8(2) ?
    O2 C11A C12A . . 107.2(8) ?
    O2 C11A H11A . . 110.3 ?
    C12A C11A H11A . . 110.3 ?
    O2 C11A H11B . . 110.3 ?
    C12A C11A H11B . . 110.3 ?
    H11A C11A H11B . . 108.5 ?
    C11A C12A C13A . . 104.5(6) ?
    C11A C12A H12A . . 110.8 ?
    C13A C12A H12A . . 110.8 ?
    C11A C12A H12B . . 110.8 ?
    C13A C12A H12B . . 110.8 ?
    H12A C12A H12B . . 108.9 ?
    C14A C13A C12A . . 115.7(6) ?
    C14A C13A H13A . . 108.4 ?
    C12A C13A H13A . . 108.4 ?
    C14A C13A H13B . . 108.4 ?
    C12A C13A H13B . . 108.4 ?
    H13A C13A H13B . . 107.4 ?
    C13A C14A H14A . . 109.5 ?
    C13A C14A H14B . . 109.5 ?
    H14A C14A H14B . . 109.5 ?
    C13A C14A H14C . . 109.5 ?
    H14A C14A H14C . . 109.5 ?
    H14B C14A H14C . . 109.5 ?
    O2 C11B C12B . . 104(2) ?
    O2 C11B H11C . . 111.1 ?
    C12B C11B H11C . . 111.1 ?
    O2 C11B H11D . . 111.1 ?
    C12B C11B H11D . . 111.1 ?
    H11C C11B H11D . . 109.0 ?
    C11B C12B C13B . . 125(2) ?
    C11B C12B H12C . . 106.1 ?
    C13B C12B H12C . . 106.1 ?
    C11B C12B H12D . . 106.1 ?
    C13B C12B H12D . . 106.1 ?
    H12C C12B H12D . . 106.3 ?
    C14B C13B C12B . . 83.6(14) ?
    C14B C13B H13C . . 114.7 ?
    C12B C13B H13C . . 114.7 ?
    C14B C13B H13D . . 114.7 ?
    C12B C13B H13D . . 114.7 ?
    H13C C13B H13D . . 111.8 ?
    C13B C14B H14D . . 109.5 ?
    C13B C14B H14E . . 109.5 ?
    H14D C14B H14E . . 109.5 ?
    C13B C14B H14F . . 109.5 ?
    H14D C14B H14F . . 109.5 ?
    H14E C14B H14F . . 109.5 ?
    S C15 H15A . . 109.5 ?
    S C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    S C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O4 S C1 C8 . . . . -136.3(2) ?
    C15 S C1 C8 . . . . 114.3(2) ?
    O4 S C1 C2 . . . . 39.5(2) ?
    C15 S C1 C2 . . . . -69.9(2) ?
    C8 C1 C2 C3 . . . . -177.6(3) ?
    S C1 C2 C3 . . . . 6.1(4) ?
    C8 C1 C2 C7 . . . . 0.7(3) ?
    S C1 C2 C7 . . . . -175.63(18) ?
    C7 C2 C3 C4 . . . . 1.4(3) ?
    C1 C2 C3 C4 . . . . 179.5(2) ?
    C2 C3 C4 C5 . . . . -0.3(3) ?
    C2 C3 C4 Br . . . . -179.94(16) ?
    C3 C4 C5 C6 . . . . -0.5(4) ?
    Br C4 C5 C6 . . . . 179.14(18) ?
    C4 C5 C6 C7 . . . . 0.1(4) ?
    C8 O1 C7 C6 . . . . -179.6(2) ?
    C8 O1 C7 C2 . . . . 0.8(2) ?
    C5 C6 C7 O1 . . . . -178.5(2) ?
    C5 C6 C7 C2 . . . . 1.1(4) ?
    C3 C2 C7 O1 . . . . 177.69(19) ?
    C1 C2 C7 O1 . . . . -0.9(2) ?
    C3 C2 C7 C6 . . . . -1.9(3) ?
    C1 C2 C7 C6 . . . . 179.5(2) ?
    C2 C1 C8 O1 . . . . -0.3(3) ?
    S C1 C8 O1 . . . . 176.29(16) ?
    C2 C1 C8 C9 . . . . 175.7(2) ?
    S C1 C8 C9 . . . . -7.8(4) ?
    C7 O1 C8 C1 . . . . -0.3(2) ?
    C7 O1 C8 C9 . . . . -177.00(19) ?
    C1 C8 C9 C10 . . . . -73.0(3) ?
    O1 C8 C9 C10 . . . . 102.8(2) ?
    C11A O2 C10 O3 . . . . 2.1(6) ?
    C11B O2 C10 O3 . . . . -15.4(11) ?
    C11A O2 C10 C9 . . . . -176.9(5) ?
    C11B O2 C10 C9 . . . . 165.7(10) ?
    C8 C9 C10 O3 . . . . 24.4(4) ?
    C8 C9 C10 O2 . . . . -156.7(2) ?
    C10 O2 C11A C12A . . . . 174.3(5) ?
    C11B O2 C11A C12A . . . . -74(4) ?
    O2 C11A C12A C13A . . . . -78.9(8) ?
    C11A C12A C13A C14A . . . . -172.1(9) ?
    C10 O2 C11B C12B . . . . 128.1(15) ?
    C11A O2 C11B C12B . . . . 51(3) ?
    O2 C11B C12B C13B . . . . 69(3) ?
    C11B C12B C13B C14B . . . . -171(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C12A H12A Cg 1_665 0.97 2.78 3.698(5) 158
    C5 H5 O3 2_565 0.93 2.55 3.405(3) 153
    C9 H9B O4 2_666 0.97 2.30 3.248(3) 167
