##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# 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     2012-02-20
_journal_date_accepted     2012-03-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      4
_journal_page_first     o1068
_journal_page_last     o1068
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536812010434
_journal_coeditor_code     FB2242
_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
;
5-Cyclohexyl-2-methyl-3-(4-methylphenylsulfonyl)-1-benzofuran
;
loop_
    _publ_author_name
    _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
;
    'Lee, Uk'
;
Department of Chemistry, Pukyong National University,
599-1 Daeyeon 3-dongNam-gu,
Busan 608-737, Republic of Korea
;
data_I
_chemical_name_systematic
;
5-Cyclohexyl-2-methyl-3-(4-methylphenylsulfonyl)-1-benzofuran
;
_chemical_name_common     ?
_chemical_formula_moiety     'C22 H24 O3 S'
_chemical_formula_sum     'C22 H24 O3 S'
_chemical_formula_iupac     'C22 H24 O3 S'
_chemical_formula_weight     368.47
_chemical_melting_point_gt     437
_chemical_melting_point_lt     438
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     10.6806(2)
_cell_length_b     12.5869(3)
_cell_length_c     14.2736(3)
_cell_angle_alpha     90.00
_cell_angle_beta     93.0940(10)
_cell_angle_gamma     90.00
_cell_volume     1916.08(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5853
_cell_measurement_theta_min     2.16
_cell_measurement_theta_max     27.65
_cell_measurement_temperature     173(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.36
_exptl_crystal_size_mid     0.26
_exptl_crystal_size_min     0.24
_exptl_crystal_density_diffrn     1.277
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     784
_exptl_absorpt_coefficient_mu     0.187
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2009)'
_exptl_absorpt_correction_T_min     0.9356
_exptl_absorpt_correction_T_max     0.9564
_exptl_special_details
;
;
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     'graphite multilayer'
_diffrn_measurement_device_type     'Bruker SMART APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     10.0
_diffrn_reflns_number     19350
_diffrn_reflns_av_R_equivalents     0.0341
_diffrn_reflns_av_sigmaI/netI     0.0298
_diffrn_reflns_theta_min     2.16
_diffrn_reflns_theta_max     28.31
_diffrn_reflns_theta_full     28.31
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     0
_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 > 2sigma(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     4762
_reflns_number_gt     3810
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0537
_refine_ls_R_factor_gt     0.0420
_refine_ls_wR_factor_gt     0.1091
_refine_ls_wR_factor_ref     0.1179
_refine_ls_goodness_of_fit_ref     1.047
_refine_ls_restrained_S_all     1.047
_refine_ls_number_reflns     4762
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_number_constraints     94
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0573P)²+0.6267P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.293
_refine_diff_density_min     -0.378
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0052(10)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
_computing_data_collection     'APEX2 (Bruker, 2009)'
_computing_cell_refinement     'SAINT (Bruker, 2009)'
_computing_data_reduction     'SAINT (Bruker, 2009)'
_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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S1 0.27825(3) 0.22598(3) 0.23844(2) 0.02775(12) Uani d . 1 4 . .
    O O1 0.44984(10) 0.12891(8) 0.47290(7) 0.0312(2) Uani d . 1 4 . .
    O O2 0.16711(10) 0.28891(9) 0.24653(8) 0.0348(3) Uani d . 1 4 . .
    O O3 0.27066(12) 0.12657(9) 0.18864(8) 0.0392(3) Uani d . 1 4 . .
    C C1 0.34066(13) 0.20282(11) 0.35128(10) 0.0257(3) Uani d . 1 4 . .
    C C2 0.33675(13) 0.27597(11) 0.42945(10) 0.0246(3) Uani d . 1 4 . .
    C C3 0.28562(13) 0.37621(11) 0.44468(10) 0.0262(3) Uani d . 1 4 . .
    H H3 0.2377 0.4114 0.3960 0.031 Uiso calc R 1 4 . .
    C C4 0.30579(14) 0.42369(12) 0.53198(10) 0.0286(3) Uani d . 1 4 . .
    C C5 0.37647(17) 0.36927(13) 0.60298(11) 0.0354(4) Uani d . 1 4 . .
    H H5 0.3897 0.4024 0.6625 0.042 Uiso calc R 1 4 . .
    C C6 0.42743(16) 0.26992(13) 0.58987(11) 0.0349(4) Uani d . 1 4 . .
    H H6 0.4746 0.2338 0.6384 0.042 Uiso calc R 1 4 . .
    C C7 0.40552(14) 0.22645(11) 0.50199(10) 0.0278(3) Uani d . 1 4 . .
    C C8 0.40998(14) 0.11734(12) 0.38090(11) 0.0289(3) Uani d . 1 4 . .
    C C9 0.25195(15) 0.53261(12) 0.54981(10) 0.0293(3) Uani d . 1 4 . .
    H H9 0.2209 0.5618 0.4877 0.035 Uiso calc R 1 4 . .
    C C10 0.34893(17) 0.60968(14) 0.59082(18) 0.0542(5) Uani d . 1 4 . .
    H H10A 0.4183 0.6159 0.5479 0.065 Uiso calc R 1 4 . .
    H H10B 0.3841 0.5818 0.6515 0.065 Uiso calc R 1 4 . .
    C C11 0.2925(2) 0.71952(15) 0.60601(19) 0.0599(6) Uani d . 1 4 . .
    H H11A 0.3572 0.7670 0.6354 0.072 Uiso calc R 1 4 . .
    H H11B 0.2642 0.7505 0.5447 0.072 Uiso calc R 1 4 . .
    C C12 0.1826(2) 0.71215(16) 0.66823(14) 0.0532(5) Uani d . 1 4 . .
    H H12A 0.2123 0.6875 0.7314 0.064 Uiso calc R 1 4 . .
    H H12B 0.1448 0.7834 0.6748 0.064 Uiso calc R 1 4 . .
    C C13 0.08508(19) 0.63650(15) 0.62771(16) 0.0521(5) Uani d . 1 4 . .
    H H13A 0.0491 0.6652 0.5676 0.063 Uiso calc R 1 4 . .
    H H13B 0.0164 0.6302 0.6713 0.063 Uiso calc R 1 4 . .
    C C14 0.14023(17) 0.52678(14) 0.61102(15) 0.0443(4) Uani d . 1 4 . .
    H H14A 0.1667 0.4943 0.6721 0.053 Uiso calc R 1 4 . .
    H H14B 0.0750 0.4807 0.5804 0.053 Uiso calc R 1 4 . .
    C C15 0.45123(17) 0.01826(13) 0.33566(13) 0.0396(4) Uani d . 1 4 . .
    H H15A 0.4121 -0.0430 0.3648 0.059 Uiso calc R 1 4 . .
    H H15B 0.5426 0.0121 0.3437 0.059 Uiso calc R 1 4 . .
    H H15C 0.4262 0.0202 0.2686 0.059 Uiso calc R 1 4 . .
    C C16 0.39138(14) 0.30592(12) 0.18739(10) 0.0289(3) Uani d . 1 4 . .
    C C17 0.38998(15) 0.41549(13) 0.19887(11) 0.0335(3) Uani d . 1 4 . .
    H H17 0.3265 0.4485 0.2328 0.040 Uiso calc R 1 4 . .
    C C18 0.48222(16) 0.47598(14) 0.16024(12) 0.0391(4) Uani d . 1 4 . .
    H H18 0.4812 0.5510 0.1678 0.047 Uiso calc R 1 4 . .
    C C19 0.57661(16) 0.42936(15) 0.11046(12) 0.0397(4) Uani d . 1 4 . .
    C C20 0.57578(17) 0.31987(16) 0.09985(13) 0.0451(4) Uani d . 1 4 . .
    H H20 0.6392 0.2869 0.0659 0.054 Uiso calc R 1 4 . .
    C C21 0.48410(16) 0.25753(14) 0.13786(12) 0.0387(4) Uani d . 1 4 . .
    H H21 0.4848 0.1826 0.1301 0.046 Uiso calc R 1 4 . .
    C C22 0.67779(19) 0.49602(19) 0.07082(16) 0.0586(6) Uani d . 1 4 . .
    H H22A 0.7388 0.5166 0.1213 0.088 Uiso calc R 1 4 . .
    H H22B 0.6405 0.5599 0.0418 0.088 Uiso calc R 1 4 . .
    H H22C 0.7201 0.4550 0.0235 0.088 Uiso calc R 1 4 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    S1 O2 . 1.4368(11) ?
    S1 O3 . 1.4391(11) ?
    S1 C1 . 1.7343(15) ?
    S1 C16 . 1.7603(16) ?
    O1 C8 . 1.3663(18) ?
    O1 C7 . 1.3874(17) ?
    C1 C8 . 1.360(2) ?
    C1 C2 . 1.4490(19) ?
    C2 C7 . 1.385(2) ?
    C2 C3 . 1.396(2) ?
    C3 C4 . 1.388(2) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.408(2) ?
    C4 C9 . 1.514(2) ?
    C5 C6 . 1.381(2) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.377(2) ?
    C6 H6 . 0.9500 ?
    C8 C15 . 1.482(2) ?
    C9 C10 . 1.514(2) ?
    C9 C14 . 1.518(2) ?
    C9 H9 . 1.0000 ?
    C10 C11 . 1.528(3) ?
    C10 H10A . 0.9900 ?
    C10 H10B . 0.9900 ?
    C11 C12 . 1.512(3) ?
    C11 H11A . 0.9900 ?
    C11 H11B . 0.9900 ?
    C12 C13 . 1.504(3) ?
    C12 H12A . 0.9900 ?
    C12 H12B . 0.9900 ?
    C13 C14 . 1.525(2) ?
    C13 H13A . 0.9900 ?
    C13 H13B . 0.9900 ?
    C14 H14A . 0.9900 ?
    C14 H14B . 0.9900 ?
    C15 H15A . 0.9800 ?
    C15 H15B . 0.9800 ?
    C15 H15C . 0.9800 ?
    C16 C21 . 1.388(2) ?
    C16 C17 . 1.389(2) ?
    C17 C18 . 1.383(2) ?
    C17 H17 . 0.9500 ?
    C18 C19 . 1.394(2) ?
    C18 H18 . 0.9500 ?
    C19 C20 . 1.386(3) ?
    C19 C22 . 1.503(3) ?
    C20 C21 . 1.388(2) ?
    C20 H20 . 0.9500 ?
    C21 H21 . 0.9500 ?
    C22 H22A . 0.9800 ?
    C22 H22B . 0.9800 ?
    C22 H22C . 0.9800 ?
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
    O2 S1 O3 . . 119.62(7) ?
    O2 S1 C1 . . 107.21(7) ?
    O3 S1 C1 . . 108.73(7) ?
    O2 S1 C16 . . 107.86(7) ?
    O3 S1 C16 . . 108.31(7) ?
    C1 S1 C16 . . 104.03(7) ?
    C8 O1 C7 . . 106.75(11) ?
    C8 C1 C2 . . 107.52(13) ?
    C8 C1 S1 . . 126.65(11) ?
    C2 C1 S1 . . 125.65(11) ?
    C7 C2 C3 . . 119.11(13) ?
    C7 C2 C1 . . 104.68(12) ?
    C3 C2 C1 . . 136.20(13) ?
    C4 C3 C2 . . 119.05(13) ?
    C4 C3 H3 . . 120.5 ?
    C2 C3 H3 . . 120.5 ?
    C3 C4 C5 . . 119.19(14) ?
    C3 C4 C9 . . 119.93(13) ?
    C5 C4 C9 . . 120.89(13) ?
    C6 C5 C4 . . 122.88(14) ?
    C6 C5 H5 . . 118.6 ?
    C4 C5 H5 . . 118.6 ?
    C7 C6 C5 . . 115.76(14) ?
    C7 C6 H6 . . 122.1 ?
    C5 C6 H6 . . 122.1 ?
    C6 C7 C2 . . 124.01(14) ?
    C6 C7 O1 . . 125.47(14) ?
    C2 C7 O1 . . 110.51(13) ?
    C1 C8 O1 . . 110.52(13) ?
    C1 C8 C15 . . 134.40(14) ?
    O1 C8 C15 . . 115.08(13) ?
    C4 C9 C10 . . 112.78(13) ?
    C4 C9 C14 . . 111.75(13) ?
    C10 C9 C14 . . 110.55(14) ?
    C4 C9 H9 . . 107.1 ?
    C10 C9 H9 . . 107.1 ?
    C14 C9 H9 . . 107.1 ?
    C9 C10 C11 . . 111.57(16) ?
    C9 C10 H10A . . 109.3 ?
    C11 C10 H10A . . 109.3 ?
    C9 C10 H10B . . 109.3 ?
    C11 C10 H10B . . 109.3 ?
    H10A C10 H10B . . 108.0 ?
    C12 C11 C10 . . 110.64(17) ?
    C12 C11 H11A . . 109.5 ?
    C10 C11 H11A . . 109.5 ?
    C12 C11 H11B . . 109.5 ?
    C10 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 108.1 ?
    C13 C12 C11 . . 110.87(16) ?
    C13 C12 H12A . . 109.5 ?
    C11 C12 H12A . . 109.5 ?
    C13 C12 H12B . . 109.5 ?
    C11 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 108.1 ?
    C12 C13 C14 . . 111.60(17) ?
    C12 C13 H13A . . 109.3 ?
    C14 C13 H13A . . 109.3 ?
    C12 C13 H13B . . 109.3 ?
    C14 C13 H13B . . 109.3 ?
    H13A C13 H13B . . 108.0 ?
    C9 C14 C13 . . 111.61(14) ?
    C9 C14 H14A . . 109.3 ?
    C13 C14 H14A . . 109.3 ?
    C9 C14 H14B . . 109.3 ?
    C13 C14 H14B . . 109.3 ?
    H14A C14 H14B . . 108.0 ?
    C8 C15 H15A . . 109.5 ?
    C8 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C8 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C21 C16 C17 . . 120.55(15) ?
    C21 C16 S1 . . 118.98(12) ?
    C17 C16 S1 . . 120.45(11) ?
    C18 C17 C16 . . 119.15(15) ?
    C18 C17 H17 . . 120.4 ?
    C16 C17 H17 . . 120.4 ?
    C17 C18 C19 . . 121.45(16) ?
    C17 C18 H18 . . 119.3 ?
    C19 C18 H18 . . 119.3 ?
    C20 C19 C18 . . 118.27(16) ?
    C20 C19 C22 . . 120.96(17) ?
    C18 C19 C22 . . 120.76(18) ?
    C19 C20 C21 . . 121.32(16) ?
    C19 C20 H20 . . 119.3 ?
    C21 C20 H20 . . 119.3 ?
    C20 C21 C16 . . 119.26(16) ?
    C20 C21 H21 . . 120.4 ?
    C16 C21 H21 . . 120.4 ?
    C19 C22 H22A . . 109.5 ?
    C19 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    C19 C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 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
    O2 S1 C1 C8 . . . . 151.36(13) ?
    O3 S1 C1 C8 . . . . 20.71(16) ?
    C16 S1 C1 C8 . . . . -94.55(14) ?
    O2 S1 C1 C2 . . . . -34.09(14) ?
    O3 S1 C1 C2 . . . . -164.74(12) ?
    C16 S1 C1 C2 . . . . 80.00(13) ?
    C8 C1 C2 C7 . . . . -0.40(16) ?
    S1 C1 C2 C7 . . . . -175.82(11) ?
    C8 C1 C2 C3 . . . . 178.17(16) ?
    S1 C1 C2 C3 . . . . 2.8(3) ?
    C7 C2 C3 C4 . . . . 0.4(2) ?
    C1 C2 C3 C4 . . . . -178.05(15) ?
    C2 C3 C4 C5 . . . . -0.4(2) ?
    C2 C3 C4 C9 . . . . 179.60(13) ?
    C3 C4 C5 C6 . . . . 0.1(3) ?
    C9 C4 C5 C6 . . . . -179.94(15) ?
    C4 C5 C6 C7 . . . . 0.3(3) ?
    C5 C6 C7 C2 . . . . -0.4(2) ?
    C5 C6 C7 O1 . . . . 178.60(15) ?
    C3 C2 C7 C6 . . . . 0.0(2) ?
    C1 C2 C7 C6 . . . . 178.91(15) ?
    C3 C2 C7 O1 . . . . -179.07(12) ?
    C1 C2 C7 O1 . . . . -0.20(16) ?
    C8 O1 C7 C6 . . . . -178.37(15) ?
    C8 O1 C7 C2 . . . . 0.72(16) ?
    C2 C1 C8 O1 . . . . 0.87(17) ?
    S1 C1 C8 O1 . . . . 176.23(10) ?
    C2 C1 C8 C15 . . . . -178.30(17) ?
    S1 C1 C8 C15 . . . . -2.9(3) ?
    C7 O1 C8 C1 . . . . -0.98(16) ?
    C7 O1 C8 C15 . . . . 178.36(13) ?
    C3 C4 C9 C10 . . . . -128.70(17) ?
    C5 C4 C9 C10 . . . . 51.3(2) ?
    C3 C4 C9 C14 . . . . 106.03(17) ?
    C5 C4 C9 C14 . . . . -73.9(2) ?
    C4 C9 C10 C11 . . . . 178.75(17) ?
    C14 C9 C10 C11 . . . . -55.3(2) ?
    C9 C10 C11 C12 . . . . 56.7(3) ?
    C10 C11 C12 C13 . . . . -56.5(3) ?
    C11 C12 C13 C14 . . . . 56.0(2) ?
    C4 C9 C14 C13 . . . . -179.20(16) ?
    C10 C9 C14 C13 . . . . 54.3(2) ?
    C12 C13 C14 C9 . . . . -55.1(2) ?
    O2 S1 C16 C21 . . . . -154.15(13) ?
    O3 S1 C16 C21 . . . . -23.34(15) ?
    C1 S1 C16 C21 . . . . 92.22(14) ?
    O2 S1 C16 C17 . . . . 27.71(14) ?
    O3 S1 C16 C17 . . . . 158.52(13) ?
    C1 S1 C16 C17 . . . . -85.92(14) ?
    C21 C16 C17 C18 . . . . 0.0(2) ?
    S1 C16 C17 C18 . . . . 178.14(13) ?
    C16 C17 C18 C19 . . . . -0.3(3) ?
    C17 C18 C19 C20 . . . . 0.4(3) ?
    C17 C18 C19 C22 . . . . -178.60(17) ?
    C18 C19 C20 C21 . . . . -0.3(3) ?
    C22 C19 C20 C21 . . . . 178.70(18) ?
    C19 C20 C21 C16 . . . . 0.1(3) ?
    C17 C16 C21 C20 . . . . 0.1(3) ?
    S1 C16 C21 C20 . . . . -178.07(14) ?
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
    C6 H6 O2 4_666 0.95 2.52 3.3888(19) 152.2
    C13 H13B O2 3_566 0.99 2.55 3.447(2) 150.5
    C10 H10A Cg1 3_666 0.99 2.73 3.675(2) 159.0
    C11 H11A Cg2 3_666 0.99 2.95 3.646(2) 127.9
    C20 H20 Cg1 4_665 0.95 2.82 3.745(2) 163.7
    C22 H22C Cg2 4_665 0.98 2.96 3.907(2) 164.0
