##############################################################################
###                                                                        ###
###        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     2010-01-04
_journal_date_accepted     2010-01-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      2
_journal_page_first     o402
_journal_page_last     o402
_journal_paper_category     QO
_journal_coeditor_code     PK2225
_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-Chloro-3-ethylsulfinyl-2-(4-fluorophenyl)-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
;
    '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
;
5-Chloro-3-ethylsulfinyl-2-(4-fluorophenyl)-1-benzofuran
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H12 Cl F O2 S'
_chemical_formula_sum     'C16 H12 Cl F O2 S'
_chemical_formula_iupac     'C16 H12 Cl F O2 S'
_chemical_formula_weight     322.77
_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     7.28430(10)
_cell_length_b     9.45900(10)
_cell_length_c     10.7717(2)
_cell_angle_alpha     101.6300(10)
_cell_angle_beta     99.3010(10)
_cell_angle_gamma     104.4710(10)
_cell_volume     686.082(17)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     8228
_cell_measurement_theta_min     2.30
_cell_measurement_theta_max     27.53
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.357
_exptl_crystal_size_mid     0.284
_exptl_crystal_size_min     0.215
_exptl_crystal_density_diffrn     1.562
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     332
_exptl_absorpt_coefficient_mu     0.443
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 2009)'
_exptl_absorpt_correction_T_min     0.685
_exptl_absorpt_correction_T_max     0.746
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Rotating Anode'
_diffrn_radiation_monochromator     'Bruker HELIOS graded multilayer optics'
_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     10971
_diffrn_reflns_av_R_equivalents     0.0225
_diffrn_reflns_av_sigmaI/netI     0.0165
_diffrn_reflns_theta_min     1.98
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_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     2692
_reflns_number_gt     2549
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0346
_refine_ls_R_factor_gt     0.0330
_refine_ls_wR_factor_gt     0.0869
_refine_ls_wR_factor_ref     0.0881
_refine_ls_goodness_of_fit_ref     1.063
_refine_ls_restrained_S_all     1.063
_refine_ls_number_reflns     2692
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0438P)²+0.4635P] 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_max_lt     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.533
_refine_diff_density_min     -0.297
_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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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_disorder_assembly
    _atom_site_disorder_group
    S S 0.45255(6) 0.80712(5) 0.40708(4) 0.02482(13) Uani d . 1 . .
    Cl Cl 0.28282(7) 0.27078(5) -0.05264(4) 0.03514(14) Uani d . 1 . .
    F F 0.25946(19) 0.84365(15) 1.02077(10) 0.0444(3) Uani d . 1 . .
    O O1 0.20936(16) 0.41731(12) 0.48378(11) 0.0220(2) Uani d . 1 . .
    O O2 0.5927(2) 0.79848(16) 0.32129(14) 0.0365(3) Uani d . 1 . .
    C C1 0.3394(2) 0.62050(18) 0.41357(15) 0.0206(3) Uani d . 1 . .
    C C2 0.2984(2) 0.48819(18) 0.30777(15) 0.0208(3) Uani d . 1 . .
    C C3 0.3201(2) 0.46061(19) 0.17918(16) 0.0237(3) Uani d . 1 . .
    H H3 0.3723 0.5387 0.1430 0.028 Uiso calc R 1 . .
    C C4 0.2602(2) 0.3116(2) 0.10851(16) 0.0258(4) Uani d . 1 . .
    C C5 0.1846(3) 0.1912(2) 0.16042(17) 0.0285(4) Uani d . 1 . .
    H H5 0.1486 0.0927 0.1093 0.034 Uiso calc R 1 . .
    C C6 0.1631(3) 0.21813(19) 0.28749(17) 0.0258(4) Uani d . 1 . .
    H H6 0.1129 0.1399 0.3240 0.031 Uiso calc R 1 . .
    C C7 0.2202(2) 0.36738(18) 0.35738(15) 0.0212(3) Uani d . 1 . .
    C C8 0.2840(2) 0.57255(18) 0.51702(16) 0.0206(3) Uani d . 1 . .
    C C9 0.2817(2) 0.64559(19) 0.64935(15) 0.0213(3) Uani d . 1 . .
    C C10 0.2304(2) 0.5573(2) 0.73545(17) 0.0261(4) Uani d . 1 . .
    H H10 0.2019 0.4529 0.7085 0.031 Uiso calc R 1 . .
    C C11 0.2220(3) 0.6242(2) 0.86001(17) 0.0304(4) Uani d . 1 . .
    H H11 0.1849 0.5657 0.9166 0.036 Uiso calc R 1 . .
    C C12 0.2694(3) 0.7788(2) 0.89875(16) 0.0304(4) Uani d . 1 . .
    C C13 0.3240(3) 0.8701(2) 0.81899(17) 0.0306(4) Uani d . 1 . .
    H H13 0.3575 0.9745 0.8485 0.037 Uiso calc R 1 . .
    C C14 0.3279(2) 0.8025(2) 0.69353(17) 0.0262(4) Uani d . 1 . .
    H H14 0.3620 0.8624 0.6374 0.031 Uiso calc R 1 . .
    C C15 0.2417(3) 0.8367(2) 0.31295(17) 0.0275(4) Uani d . 1 . .
    H H15A 0.2831 0.9250 0.2801 0.033 Uiso calc R 1 . .
    H H15B 0.1812 0.7504 0.2390 0.033 Uiso calc R 1 . .
    C C16 0.0937(3) 0.8588(2) 0.39391(19) 0.0300(4) Uani d . 1 . .
    H H16A 0.1526 0.9452 0.4664 0.036 Uiso calc R 1 . .
    H H16B 0.0505 0.7708 0.4251 0.036 Uiso calc R 1 . .
    H H16C -0.0155 0.8743 0.3413 0.036 Uiso calc R 1 . .
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
    S 0.0245(2) 0.0222(2) 0.0283(2) 0.00369(16) 0.00953(17) 0.00866(16)
    Cl 0.0472(3) 0.0381(3) 0.0213(2) 0.0177(2) 0.00961(18) 0.00222(18)
    F 0.0576(8) 0.0547(8) 0.0209(5) 0.0212(6) 0.0129(5) 0.0003(5)
    O1 0.0256(6) 0.0205(6) 0.0219(6) 0.0071(5) 0.0080(4) 0.0070(4)
    O2 0.0333(7) 0.0367(7) 0.0437(8) 0.0072(6) 0.0211(6) 0.0138(6)
    C1 0.0200(8) 0.0200(8) 0.0226(8) 0.0061(6) 0.0062(6) 0.0059(6)
    C2 0.0187(7) 0.0223(8) 0.0226(8) 0.0081(6) 0.0050(6) 0.0052(6)
    C3 0.0234(8) 0.0275(9) 0.0226(8) 0.0098(7) 0.0072(6) 0.0071(7)
    C4 0.0265(8) 0.0315(9) 0.0214(8) 0.0136(7) 0.0063(6) 0.0041(7)
    C5 0.0303(9) 0.0240(8) 0.0296(9) 0.0114(7) 0.0039(7) 0.0012(7)
    C6 0.0274(8) 0.0210(8) 0.0303(9) 0.0083(7) 0.0068(7) 0.0072(7)
    C7 0.0213(8) 0.0234(8) 0.0215(8) 0.0095(6) 0.0063(6) 0.0062(6)
    C8 0.0187(7) 0.0200(8) 0.0241(8) 0.0068(6) 0.0051(6) 0.0060(6)
    C9 0.0184(7) 0.0258(8) 0.0203(8) 0.0075(6) 0.0043(6) 0.0057(6)
    C10 0.0275(9) 0.0284(9) 0.0242(8) 0.0093(7) 0.0067(7) 0.0082(7)
    C11 0.0324(9) 0.0401(10) 0.0237(9) 0.0131(8) 0.0095(7) 0.0135(8)
    C12 0.0298(9) 0.0432(11) 0.0183(8) 0.0152(8) 0.0057(7) 0.0019(7)
    C13 0.0320(9) 0.0289(9) 0.0280(9) 0.0096(7) 0.0065(7) 0.0005(7)
    C14 0.0271(9) 0.0269(9) 0.0248(8) 0.0070(7) 0.0077(7) 0.0063(7)
    C15 0.0343(9) 0.0255(9) 0.0254(8) 0.0103(7) 0.0072(7) 0.0100(7)
    C16 0.0256(9) 0.0284(9) 0.0375(10) 0.0088(7) 0.0076(7) 0.0102(7)
_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
    Cl O2 2_665 3.1630(10)
                         ?
    S O2 . 1.4890(10)
                    ?
    S C1 . 1.772(2) ?
    S C15 . 1.8142(18) ?
    Cl C4 . 1.745(2) ?
    F C12 . 1.355(2) ?
    O1 C7 . 1.370(2) ?
    O1 C8 . 1.381(2) ?
    C1 C8 . 1.367(2) ?
    C1 C2 . 1.443(2) ?
    C2 C7 . 1.391(2) ?
    C2 C3 . 1.399(2) ?
    C3 C4 . 1.382(2) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.398(3) ?
    C5 C6 . 1.383(2) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.382(2) ?
    C6 H6 . 0.9300 ?
    C8 C9 . 1.458(2) ?
    C9 C14 . 1.398(2) ?
    C9 C10 . 1.402(2) ?
    C10 C11 . 1.381(2) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.373(3) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.371(3) ?
    C13 C14 . 1.382(2) ?
    C13 H13 . 0.9300 ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.520(2) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 H16A . 0.9600 ?
    C16 H16B . 0.9600 ?
    C16 H16C . 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
    C4 Cl O2 . 2_665 168.98(6) ?
    O2 S C1 . . 107.41(8) ?
    O2 S C15 . . 106.84(8) ?
    C1 S C15 . . 97.19(8) ?
    C7 O1 C8 . . 106.92(12) ?
    C8 C1 C2 . . 107.26(14) ?
    C8 C1 S . . 128.13(13) ?
    C2 C1 S . . 124.54(12) ?
    C7 C2 C3 . . 119.43(15) ?
    C7 C2 C1 . . 105.04(14) ?
    C3 C2 C1 . . 135.52(16) ?
    C4 C3 C2 . . 116.69(15) ?
    C4 C3 H3 . . 121.7 ?
    C2 C3 H3 . . 121.7 ?
    C3 C4 C5 . . 123.17(16) ?
    C3 C4 Cl . . 118.61(14) ?
    C5 C4 Cl . . 118.21(13) ?
    C6 C5 C4 . . 120.24(16) ?
    C6 C5 H5 . . 119.9 ?
    C4 C5 H5 . . 119.9 ?
    C7 C6 C5 . . 116.50(16) ?
    C7 C6 H6 . . 121.7 ?
    C5 C6 H6 . . 121.7 ?
    O1 C7 C6 . . 125.40(15) ?
    O1 C7 C2 . . 110.66(14) ?
    C6 C7 C2 . . 123.94(15) ?
    C1 C8 O1 . . 110.11(14) ?
    C1 C8 C9 . . 135.48(15) ?
    O1 C8 C9 . . 114.40(13) ?
    C14 C9 C10 . . 118.46(15) ?
    C14 C9 C8 . . 121.88(15) ?
    C10 C9 C8 . . 119.66(15) ?
    C11 C10 C9 . . 120.48(17) ?
    C11 C10 H10 . . 119.8 ?
    C9 C10 H10 . . 119.8 ?
    C12 C11 C10 . . 118.76(16) ?
    C12 C11 H11 . . 120.6 ?
    C10 C11 H11 . . 120.6 ?
    F C12 C13 . . 118.64(17) ?
    F C12 C11 . . 118.45(17) ?
    C13 C12 C11 . . 122.91(16) ?
    C12 C13 C14 . . 118.13(17) ?
    C12 C13 H13 . . 120.9 ?
    C14 C13 H13 . . 120.9 ?
    C13 C14 C9 . . 121.24(16) ?
    C13 C14 H14 . . 119.4 ?
    C9 C14 H14 . . 119.4 ?
    C16 C15 S . . 111.69(12) ?
    C16 C15 H15A . . 109.3 ?
    S C15 H15A . . 109.3 ?
    C16 C15 H15B . . 109.3 ?
    S C15 H15B . . 109.3 ?
    H15A C15 H15B . . 107.9 ?
    C15 C16 H16A . . 109.5 ?
    C15 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    C15 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 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 S C1 C8 . . . . 143.68(15) ?
    C15 S C1 C8 . . . . -106.11(16) ?
    O2 S C1 C2 . . . . -32.81(16) ?
    C15 S C1 C2 . . . . 77.40(15) ?
    C8 C1 C2 C7 . . . . -0.29(17) ?
    S C1 C2 C7 . . . . 176.82(12) ?
    C8 C1 C2 C3 . . . . 179.92(18) ?
    S C1 C2 C3 . . . . -3.0(3) ?
    C7 C2 C3 C4 . . . . 0.2(2) ?
    C1 C2 C3 C4 . . . . 179.97(17) ?
    C2 C3 C4 C5 . . . . -1.2(2) ?
    C2 C3 C4 Cl . . . . 179.67(12) ?
    C3 C4 C5 C6 . . . . 1.2(3) ?
    Cl C4 C5 C6 . . . . -179.67(13) ?
    C4 C5 C6 C7 . . . . -0.1(3) ?
    C8 O1 C7 C6 . . . . 178.85(15) ?
    C8 O1 C7 C2 . . . . -0.78(17) ?
    C5 C6 C7 O1 . . . . 179.54(15) ?
    C5 C6 C7 C2 . . . . -0.9(3) ?
    C3 C2 C7 O1 . . . . -179.50(13) ?
    C1 C2 C7 O1 . . . . 0.67(17) ?
    C3 C2 C7 C6 . . . . 0.9(2) ?
    C1 C2 C7 C6 . . . . -178.98(15) ?
    C2 C1 C8 O1 . . . . -0.18(18) ?
    S C1 C8 O1 . . . . -177.16(11) ?
    C2 C1 C8 C9 . . . . -178.51(17) ?
    S C1 C8 C9 . . . . 4.5(3) ?
    C7 O1 C8 C1 . . . . 0.59(17) ?
    C7 O1 C8 C9 . . . . 179.30(13) ?
    C1 C8 C9 C14 . . . . 6.7(3) ?
    O1 C8 C9 C14 . . . . -171.53(14) ?
    C1 C8 C9 C10 . . . . -173.73(18) ?
    O1 C8 C9 C10 . . . . 8.0(2) ?
    C14 C9 C10 C11 . . . . 1.4(2) ?
    C8 C9 C10 C11 . . . . -178.16(15) ?
    C9 C10 C11 C12 . . . . -1.6(3) ?
    C10 C11 C12 F . . . . 179.52(16) ?
    C10 C11 C12 C13 . . . . 0.4(3) ?
    F C12 C13 C14 . . . . -178.07(16) ?
    C11 C12 C13 C14 . . . . 1.1(3) ?
    C12 C13 C14 C9 . . . . -1.3(3) ?
    C10 C9 C14 C13 . . . . 0.1(3) ?
    C8 C9 C14 C13 . . . . 179.63(16) ?
    O2 S C15 C16 . . . . -175.89(12) ?
    C1 S C15 C16 . . . . 73.42(13) ?
