##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2003-09-08
_journal_date_accepted     2004-03-11
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2004
_journal_volume     60
_journal_issue      5
_journal_page_first     o305
_journal_page_last     o307
_journal_paper_category     FO
_publ_contact_author_name     'Pu Shou-Zhi'
_publ_contact_author_address
;
Institute of Organic Chemistry
Jiangxi Science & Technology Normal University
Nanchang, 330013
P.R. China
;
_publ_contact_author_email     pushouzhi@tsinghua.org.cn
_publ_contact_author_fax     '(86-0791)3815519'
_publ_contact_author_phone     '(86-0791)3815310'
_publ_section_title
;
3,3,4,4,5,5-Hexafluoro-1,2-bis(5-hydroxymethyl-2-methyl-3-thienyl)cyclopent-1-
ene
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Pu, Shou-Zhi'
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
;
Institute of Organic Chemistry
Jiangxi Science and Technology Normal University
Nanchang 330013
People's Republic of China
;
    'Zhang, Fu-Shi' ?
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
    'Wang, Ru-Ji' ?
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
    'Liang, Qiang' ?
;
Department of Chemistry
Qingdao Normal College
Qingdao 266000
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
3,3,4,4,5,5-Hexafluoro-1,2-bis(5-hydroxymethyl-2-methyl-3-thienyl)cyclopent-1-
ene
;
_chemical_formula_moiety     'C17 H14 F6 O2 S2'
_chemical_formula_sum     'C17 H14 F6 O2 S2'
_chemical_formula_iupac     'C17 H14 F6 O2 S2'
_chemical_formula_weight     428.40
_chemical_melting_point     125
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     13.5688(10)
_cell_length_b     7.5506(6)
_cell_length_c     18.0929(14)
_cell_angle_alpha     90.00
_cell_angle_beta     98.728(2)
_cell_angle_gamma     90.00
_cell_volume     1832.2(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6248
_cell_measurement_theta_min     2.2
_cell_measurement_theta_max     32.8
_cell_measurement_temperature     296(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.5
_exptl_crystal_size_mid     0.3
_exptl_crystal_size_min     0.2
_exptl_crystal_density_diffrn     1.553
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     872
_exptl_absorpt_coefficient_mu     0.359
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 1997)'
_exptl_absorpt_correction_T_min     0.79
_exptl_absorpt_correction_T_max     0.93
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     296(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 APEX CCD'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     '15\mm x 15\mm'
_diffrn_reflns_number     14143
_diffrn_reflns_av_R_equivalents     0.0237
_diffrn_reflns_av_sigmaI/netI     0.0296
_diffrn_reflns_theta_min     2.28
_diffrn_reflns_theta_max     30.00
_diffrn_reflns_theta_full     30.00
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     25
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     <5
_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     5308
_reflns_number_gt     4075
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0784
_refine_ls_R_factor_gt     0.0633
_refine_ls_wR_factor_gt     0.1138
_refine_ls_wR_factor_ref     0.1182
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_restrained_S_all     1.052
_refine_ls_number_reflns     5308
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w=1/[σ²(Fo²)+(0.001P)²+2.5P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.746
_refine_diff_density_min     -0.576
_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'
    'F' 'F' 0.0171 0.0103
                         '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     'SMART (Bruker, 1997)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Bruker, 1997)'
_computing_structure_solution     'SHELXTL  (Bruker, 1997)'
_computing_structure_refinement     'SHELXTL'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material     'SHELXTL'
loop_
    _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
    _atom_site_type_symbol
    S1 0.81011(5) 0.21514(9) 0.31531(4) 0.05078(17) Uani d . 1 . . S
    S2 0.94117(4) 0.71452(11) 0.55645(4) 0.05488(19) Uani d . 1 . . S
    F1 0.47722(14) 0.5078(3) 0.33811(14) 0.1013(8) Uani d . 1 . . F
    F2 0.53390(15) 0.7091(4) 0.27370(9) 0.0993(8) Uani d . 1 . . F
    F3 0.41204(13) 0.7631(5) 0.40481(13) 0.1546(16) Uani d . 1 . . F
    F4 0.5060(3) 0.9465(4) 0.36292(13) 0.1499(14) Uani d . 1 . . F
    F5 0.60270(13) 0.9431(3) 0.49155(12) 0.0819(6) Uani d . 1 . . F
    F6 0.53627(12) 0.7024(3) 0.51934(10) 0.0805(6) Uani d . 1 . . F
    O1 0.90629(13) 0.2981(3) 0.17097(10) 0.0476(4) Uani d . 1 . . O
    H1A 0.936(2) 0.368(4) 0.1968(15) 0.047(8) Uiso d . 1 . . H
    O2 0.96538(14) 0.5359(3) 0.71925(11) 0.0552(5) Uani d . 1 . . O
    H2A 0.949(2) 0.442(4) 0.7019(17) 0.060(10) Uiso d . 1 . . H
    C1 0.66526(15) 0.6799(3) 0.44564(12) 0.0362(5) Uani d . 1 . . C
    C2 0.64256(16) 0.6003(3) 0.37909(12) 0.0387(5) Uani d . 1 . . C
    C3 0.53859(19) 0.6482(4) 0.34276(14) 0.0547(7) Uani d . 1 . . C
    C4 0.5029(2) 0.7873(5) 0.39384(16) 0.0647(9) Uani d . 1 . . C
    C5 0.57794(17) 0.7824(4) 0.46518(13) 0.0444(6) Uani d . 1 . . C
    C6 0.74911(18) 0.3309(3) 0.37647(13) 0.0434(5) Uani d . 1 . . C
    C7 0.70144(16) 0.4748(3) 0.34218(12) 0.0394(5) Uani d . 1 . . C
    C8 0.71514(17) 0.4898(3) 0.26529(12) 0.0415(5) Uani d . 1 . . C
    H8A 0.6872 0.5801 0.2339 0.050 Uiso calc R 1 . . H
    C9 0.77224(16) 0.3607(3) 0.24294(12) 0.0410(5) Uani d . 1 . . C
    C10 0.80267(17) 0.3339(4) 0.16752(13) 0.0459(6) Uani d . 1 . . C
    H10A 0.7649 0.2361 0.1427 0.055 Uiso calc R 1 . . H
    H10B 0.7860 0.4394 0.1376 0.055 Uiso calc R 1 . . H
    C11 0.7547(3) 0.2661(4) 0.45555(15) 0.0637(8) Uani d . 1 . . C
    H11A 0.6938 0.2946 0.4738 0.095 Uiso calc R 1 . . H
    H11B 0.8096 0.3223 0.4865 0.095 Uiso calc R 1 . . H
    H11C 0.7643 0.1401 0.4569 0.095 Uiso calc R 1 . . H
    C12 0.85060(16) 0.7146(4) 0.47856(13) 0.0424(5) Uani d . 1 . . C
    C13 0.75881(15) 0.6829(3) 0.49816(12) 0.0356(5) Uani d . 1 . . C
    C14 0.76317(17) 0.6596(3) 0.57709(12) 0.0399(5) Uani d . 1 . . C
    H14A 0.7072 0.6379 0.5996 0.048 Uiso calc R 1 . . H
    C15 0.85610(18) 0.6721(3) 0.61577(13) 0.0431(5) Uani d . 1 . . C
    C16 0.8871(2) 0.6582(4) 0.69854(14) 0.0530(7) Uani d . 1 . . C
    H16A 0.9082 0.7740 0.7181 0.064 Uiso calc R 1 . . H
    H16B 0.8300 0.6228 0.7214 0.064 Uiso calc R 1 . . H
    C17 0.8797(2) 0.7490(5) 0.40331(15) 0.0611(8) Uani d . 1 . . C
    H17A 0.8248 0.8026 0.3714 0.092 Uiso calc R 1 . . H
    H17B 0.8968 0.6392 0.3818 0.092 Uiso calc R 1 . . H
    H17C 0.9361 0.8273 0.4085 0.092 Uiso calc R 1 . . H
_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 C6 . 1.718(2) yes
    S1 C9 . 1.727(3) yes
    S2 C15 . 1.721(3) no
    S2 C12 . 1.724(2) no
    F1 C3 . 1.343(4) yes
    F2 C3 . 1.324(3) no
    F3 C4 . 1.291(4) no
    F4 C4 . 1.329(4) no
    F5 C5 . 1.328(3) no
    F6 C5 . 1.347(3) no
    O1 C10 . 1.424(3) yes
    O1 H1A . 0.78(3) no
    O2 C16 . 1.414(3) no
    O2 H2A . 0.79(3) no
    C1 C2 . 1.339(3) no
    C1 C13 . 1.466(3) no
    C1 C5 . 1.502(3) no
    C2 C7 . 1.464(3) no
    C2 C3 . 1.507(3) no
    C3 C4 . 1.525(4) no
    C4 C5 . 1.518(3) no
    C6 C7 . 1.365(3) no
    C6 C11 . 1.503(3) no
    C7 C8 . 1.436(3) no
    C8 C9 . 1.345(3) no
    C8 H8A . 0.9300 no
    C9 C10 . 1.498(3) no
    C10 H10A . 0.9700 no
    C10 H10B . 0.9700 no
    C11 H11A . 0.9600 no
    C11 H11B . 0.9600 no
    C11 H11C . 0.9600 no
    C12 C13 . 1.367(3) yes
    C12 C17 . 1.497(3) yes
    C13 C14 . 1.431(3) no
    C14 C15 . 1.349(3) no
    C14 H14A . 0.9300 no
    C15 C16 . 1.496(3) no
    C16 H16A . 0.9700 no
    C16 H16B . 0.9700 no
    C17 H17A . 0.9600 no
    C17 H17B . 0.9600 no
    C17 H17C . 0.9600 no
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
    C6 S1 C9 . . 92.73(12) yes
    C15 S2 C12 . . 92.72(11) no
    C10 O1 H1A . . 109(2) no
    C16 O2 H2A . . 109(2) no
    C2 C1 C13 . . 130.4(2) yes
    C2 C1 C5 . . 111.15(19) yes
    C13 C1 C5 . . 118.43(19) yes
    C1 C2 C7 . . 129.3(2) no
    C1 C2 C3 . . 110.9(2) no
    C7 C2 C3 . . 119.7(2) no
    F2 C3 F1 . . 105.9(2) yes
    F2 C3 C2 . . 113.7(2) yes
    F1 C3 C2 . . 111.6(2) yes
    F2 C3 C4 . . 111.0(3) no
    F1 C3 C4 . . 109.3(3) no
    C2 C3 C4 . . 105.3(2) yes
    F3 C4 F4 . . 106.6(3) no
    F3 C4 C5 . . 113.5(3) no
    F4 C4 C5 . . 108.6(3) no
    F3 C4 C3 . . 113.2(3) no
    F4 C4 C3 . . 109.5(3) no
    C5 C4 C3 . . 105.3(2) yes
    F5 C5 F6 . . 105.1(2) no
    F5 C5 C1 . . 112.9(2) no
    F6 C5 C1 . . 111.9(2) no
    F5 C5 C4 . . 112.6(2) no
    F6 C5 C4 . . 109.2(2) no
    C1 C5 C4 . . 105.29(19) yes
    C7 C6 C11 . . 130.1(2) no
    C7 C6 S1 . . 110.72(17) no
    C11 C6 S1 . . 119.20(19) no
    C7 C6 C12 . . 73.14(15) no
    C11 C6 C12 . . 79.23(16) no
    S1 C6 C12 . . 123.80(12) no
    C6 C7 C8 . . 112.4(2) no
    C6 C7 C2 . . 124.2(2) no
    C8 C7 C2 . . 123.4(2) no
    C9 C8 C7 . . 113.6(2) no
    C9 C8 H8A . . 123.2 no
    C7 C8 H8A . . 123.2 no
    C8 C9 C10 . . 128.5(2) yes
    C8 C9 S1 . . 110.60(18) no
    C10 C9 S1 . . 120.89(19) no
    O1 C10 C9 . . 113.12(19) yes
    O1 C10 H10A . . 109.0 no
    C9 C10 H10A . . 109.0 no
    O1 C10 H10B . . 109.0 no
    C9 C10 H10B . . 109.0 no
    H10A C10 H10B . . 107.8 no
    C6 C11 H11A . . 109.5 no
    C6 C11 H11B . . 109.5 no
    H11A C11 H11B . . 109.5 no
    C6 C11 H11C . . 109.5 no
    H11A C11 H11C . . 109.5 no
    H11B C11 H11C . . 109.5 no
    C13 C12 C17 . . 130.0(2) no
    C13 C12 S2 . . 110.65(17) no
    C17 C12 S2 . . 119.35(18) no
    C13 C12 C6 . . 72.50(14) no
    C17 C12 C6 . . 78.80(17) no
    S2 C12 C6 . . 126.13(13) no
    C12 C13 C14 . . 112.28(19) no
    C12 C13 C1 . . 124.6(2) no
    C14 C13 C1 . . 123.05(19) no
    C15 C14 C13 . . 113.7(2) no
    C15 C14 H14A . . 123.1 no
    C13 C14 H14A . . 123.1 no
    C14 C15 C16 . . 127.8(2) no
    C14 C15 S2 . . 110.60(18) no
    C16 C15 S2 . . 121.58(19) no
    O2 C16 C15 . . 113.4(2) no
    O2 C16 H16A . . 108.9 no
    C15 C16 H16A . . 108.9 no
    O2 C16 H16B . . 108.9 no
    C15 C16 H16B . . 108.9 no
    H16A C16 H16B . . 107.7 no
    C12 C17 H17A . . 109.5 no
    C12 C17 H17B . . 109.5 no
    H17A C17 H17B . . 109.5 no
    C12 C17 H17C . . 109.5 no
    H17A C17 H17C . . 109.5 no
    H17B C17 H17C . . 109.5 no
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
    C13 C1 C2 C7 . . . . 7.8(4) no
    C5 C1 C2 C7 . . . . -173.4(2) no
    C13 C1 C2 C3 . . . . -175.2(3) no
    C5 C1 C2 C3 . . . . 3.6(3) no
    C1 C2 C3 F2 . . . . 127.5(3) no
    C7 C2 C3 F2 . . . . -55.1(4) no
    C1 C2 C3 F1 . . . . -112.7(3) no
    C7 C2 C3 F1 . . . . 64.6(3) no
    C1 C2 C3 C4 . . . . 5.8(3) no
    C7 C2 C3 C4 . . . . -176.9(3) no
    F2 C3 C4 F3 . . . . 99.6(4) no
    F1 C3 C4 F3 . . . . -16.9(4) no
    C2 C3 C4 F3 . . . . -136.9(3) no
    F2 C3 C4 F4 . . . . -19.2(4) no
    F1 C3 C4 F4 . . . . -135.7(3) no
    C2 C3 C4 F4 . . . . 104.3(3) no
    F2 C3 C4 C5 . . . . -135.9(3) no
    F1 C3 C4 C5 . . . . 107.6(3) no
    C2 C3 C4 C5 . . . . -12.3(3) no
    C2 C1 C5 F5 . . . . -134.7(2) no
    C13 C1 C5 F5 . . . . 44.3(3) no
    C2 C1 C5 F6 . . . . 107.0(2) no
    C13 C1 C5 F6 . . . . -74.0(3) no
    C2 C1 C5 C4 . . . . -11.4(3) no
    C13 C1 C5 C4 . . . . 167.5(2) no
    F3 C4 C5 F5 . . . . -97.9(4) no
    F4 C4 C5 F5 . . . . 20.4(3) no
    C3 C4 C5 F5 . . . . 137.7(3) no
    F3 C4 C5 F6 . . . . 18.3(4) no
    F4 C4 C5 F6 . . . . 136.7(3) no
    C3 C4 C5 F6 . . . . -106.1(3) no
    F3 C4 C5 C1 . . . . 138.7(3) no
    F4 C4 C5 C1 . . . . -103.0(3) no
    C3 C4 C5 C1 . . . . 14.3(3) no
    C9 S1 C6 C7 . . . . 0.2(2) no
    C9 S1 C6 C11 . . . . -179.6(2) no
    C9 S1 C6 C12 . . . . -82.87(14) no
    C11 C6 C7 C8 . . . . 179.8(3) no
    S1 C6 C7 C8 . . . . 0.0(3) no
    C12 C6 C7 C8 . . . . 120.5(2) no
    C11 C6 C7 C2 . . . . -0.3(4) no
    S1 C6 C7 C2 . . . . 179.87(19) no
    C12 C6 C7 C2 . . . . -59.7(2) no
    C1 C2 C7 C6 . . . . 47.1(4) no
    C3 C2 C7 C6 . . . . -129.7(3) no
    C1 C2 C7 C8 . . . . -133.1(3) no
    C3 C2 C7 C8 . . . . 50.2(4) no
    C6 C7 C8 C9 . . . . -0.4(3) no
    C2 C7 C8 C9 . . . . 179.8(2) no
    C7 C8 C9 C10 . . . . -179.7(2) no
    C7 C8 C9 S1 . . . . 0.6(3) no
    C6 S1 C9 C8 . . . . -0.5(2) no
    C6 S1 C9 C10 . . . . 179.8(2) no
    C8 C9 C10 O1 . . . . 132.9(3) no
    S1 C9 C10 O1 . . . . -47.4(3) no
    C15 S2 C12 C13 . . . . 0.0(2) no
    C15 S2 C12 C17 . . . . 179.3(2) no
    C15 S2 C12 C6 . . . . -82.99(14) no
    C7 C6 C12 C13 . . . . 76.21(19) no
    C11 C6 C12 C13 . . . . -61.7(2) no
    S1 C6 C12 C13 . . . . -179.79(18) no
    C7 C6 C12 C17 . . . . -62.34(19) no
    C11 C6 C12 C17 . . . . 159.7(2) no
    S1 C6 C12 C17 . . . . 41.7(2) no
    C7 C6 C12 S2 . . . . 179.36(18) no
    C11 C6 C12 S2 . . . . 41.4(2) no
    S1 C6 C12 S2 . . . . -76.64(19) no
    C17 C12 C13 C14 . . . . -178.9(3) no
    S2 C12 C13 C14 . . . . 0.3(3) no
    C6 C12 C13 C14 . . . . 123.1(2) no
    C17 C12 C13 C1 . . . . -1.3(5) no
    S2 C12 C13 C1 . . . . 177.92(19) no
    C6 C12 C13 C1 . . . . -59.3(2) no
    C2 C1 C13 C12 . . . . 46.8(4) no
    C5 C1 C13 C12 . . . . -131.9(3) no
    C2 C1 C13 C14 . . . . -135.8(3) no
    C5 C1 C13 C14 . . . . 45.5(3) no
    C12 C13 C14 C15 . . . . -0.5(3) no
    C1 C13 C14 C15 . . . . -178.2(2) no
    C13 C14 C15 C16 . . . . 178.7(2) no
    C13 C14 C15 S2 . . . . 0.4(3) no
    C12 S2 C15 C14 . . . . -0.2(2) no
    C12 S2 C15 C16 . . . . -178.6(2) no
    C14 C15 C16 O2 . . . . 128.7(3) no
    S2 C15 C16 O2 . . . . -53.2(3) no
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
    _geom_hbond_publ_flag
    O1 H1A O2 3_766 0.78(3) 2.00(3) 2.738(3) 159(3) yes
    O2 H2A O1 4_566 0.79(3) 1.96(3) 2.748(3) 173(3) yes
