##############################################################################
###                                                                        ###
###        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     ?
_journal_date_recd_electronic     2010-07-12
_journal_date_accepted     2010-07-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      8
_journal_page_first     o2099
_journal_page_last     o2099
_journal_paper_category     QO
_journal_coeditor_code     SI2278
_publ_contact_author
;
Muhammad Nawaz Tahir
University of Sargodha
Department of Physics
Sargodha
Pakistan
;
_publ_contact_author_email     'dmntahir_uos@yahoo.com'
_publ_contact_author_fax     '0092 48 32 22 121'
_publ_contact_author_phone     '0092 48 92 30 914'
_publ_section_title
;
(E)-1-(2,5-Dimethyl-3-thienyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
;
loop_
    _publ_author_name
    _publ_author_address
    'Abdullah M. Asiri'
;
The Center of Excellence for Advanced Materials Research
King Abdul Aziz University
Jeddah 21589
PO Box 80203
Saudi Arabia
Department of Chemistry
Faculty of Science
King Abdul Aziz University
Jeddah 21589
PO Box 80203
Saudi Arabia
;
    'Salman A. Khan'
;
Department of Chemistry
Faculty of Science
King Abdul Aziz University
Jeddah 21589
PO Box 80203
Saudi Arabia
;
    'Tahir, M. Nawaz'
;
University of Sargodha
Department of Physics
Sargodha
Pakistan
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
(E)-1-(2,5-Dimethyl-3-thienyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H20 O4 S'
_chemical_formula_sum     'C18 H20 O4 S'
_chemical_formula_iupac     'C18 H20 O4 S'
_chemical_formula_weight     332.40
_symmetry_cell_setting     tetragonal
_symmetry_space_group_name_H-M     'I 41/a'
_symmetry_space_group_name_Hall     '-I 4ad'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 3/4-y,1/4+x,1/4+z
    3 1/2-x,-y,1/2+z
    4 3/4+y,3/4-x,3/4+z
    5 -x,-y,-z
    6 1/4+y,3/4-x,3/4-z
    7 1/2+x,y,1/2-z
    8 1/4-y,1/4+x,1/4-z
    9 1/2+x,1/2+y,1/2+z
    10 1/4-y,3/4+x,3/4+z
    11 -x,1/2-y,z
    12 1/4+y,1/4-x,1/4+z
    13 1/2-x,1/2-y,1/2-z
    14 3/4+y,1/4-x,1/4-z
    15 x,1/2+y,-z
    16 3/4-y,3/4+x,3/4-z
_cell_length_a     19.5263(5)
_cell_length_b     19.5263(5)
_cell_length_c     17.9952(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     6861.2(3)
_cell_formula_units_Z     16
_cell_measurement_reflns_used     2225
_cell_measurement_theta_min     2.09
_cell_measurement_theta_max     25.24
_cell_measurement_temperature     296(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.26
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.287
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2816
_exptl_absorpt_coefficient_mu     0.206
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.966
_exptl_absorpt_correction_T_max     0.975
_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 KAPPA APEXII CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     8.10
_diffrn_reflns_number     25995
_diffrn_reflns_av_R_equivalents     0.0384
_diffrn_reflns_av_sigmaI/netI     0.0234
_diffrn_reflns_theta_min     2.09
_diffrn_reflns_theta_max     25.24
_diffrn_reflns_theta_full     25.24
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     23
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     21
_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 >
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     3106
_reflns_number_gt     2225
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0632
_refine_ls_R_factor_gt     0.0400
_refine_ls_wR_factor_gt     0.0959
_refine_ls_wR_factor_ref     0.1133
_refine_ls_goodness_of_fit_ref     1.050
_refine_ls_restrained_S_all     1.050
_refine_ls_number_reflns     3106
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0466P)²+4.0141P] 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     0.185
_refine_diff_density_min     -0.147
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 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    S S1 0.35094(3) 0.20431(3) 0.27680(3) 0.0714(2) Uani . . 1.000
    O O1 0.12845(9) 0.01126(9) 0.64860(7) 0.0807(6) Uani . . 1.000
    O O2 -0.03254(9) -0.15317(9) 0.54859(9) 0.0813(6) Uani . . 1.000
    O O3 0.00824(9) -0.12701(10) 0.41648(8) 0.0862(7) Uani . . 1.000
    O O4 0.27754(9) 0.14060(9) 0.50556(8) 0.0818(6) Uani . . 1.000
    C C1 0.12078(10) -0.00807(10) 0.52048(10) 0.0514(7) Uani . . 1.000
    C C2 0.09748(11) -0.02371(11) 0.59198(10) 0.0556(7) Uani . . 1.000
    C C3 0.04661(11) -0.07194(11) 0.60327(11) 0.0600(7) Uani . . 1.000
    C C4 0.01787(11) -0.10560(11) 0.54363(12) 0.0600(8) Uani . . 1.000
    C C5 0.04047(11) -0.09097(12) 0.47106(11) 0.0604(8) Uani . . 1.000
    C C6 0.09028(11) -0.04341(11) 0.46095(11) 0.0569(7) Uani . . 1.000
    C C7 0.10721(14) -0.00049(14) 0.72270(11) 0.0754(9) Uani . . 1.000
    C C8 -0.05983(14) -0.16834(16) 0.61946(14) 0.0904(11) Uani . . 1.000
    C C9 0.03306(14) -0.12099(15) 0.34337(12) 0.0829(10) Uani . . 1.000
    C C10 0.17351(10) 0.04257(11) 0.51010(10) 0.0553(7) Uani . . 1.000
    C C11 0.20201(11) 0.06423(11) 0.44711(11) 0.0581(7) Uani . . 1.000
    C C12 0.25438(11) 0.11732(11) 0.44709(11) 0.0579(7) Uani . . 1.000
    C C13 0.28009(11) 0.14298(11) 0.37456(10) 0.0536(7) Uani . . 1.000
    C C14 0.25098(12) 0.12648(12) 0.30381(11) 0.0622(8) Uani . . 1.000
    C C15 0.28342(12) 0.15590(12) 0.24581(11) 0.0636(8) Uani . . 1.000
    C C16 0.26802(14) 0.14998(15) 0.16401(12) 0.0857(10) Uani . . 1.000
    C C17 0.33529(11) 0.18552(11) 0.36833(11) 0.0577(7) Uani . . 1.000
    C C18 0.38074(14) 0.21495(14) 0.42741(13) 0.0810(10) Uani . . 1.000
    H H3 0.03178 -0.08165 0.65123 0.0720 Uiso . . 1.000
    H H6 0.10480 -0.03382 0.41285 0.0683 Uiso . . 1.000
    H H7A 0.05890 0.00783 0.72682 0.1132 Uiso . . 1.000
    H H7B 0.13148 0.02983 0.75542 0.1132 Uiso . . 1.000
    H H7C 0.11684 -0.04708 0.73613 0.1132 Uiso . . 1.000
    H H8A -0.02460 -0.18752 0.65031 0.1355 Uiso . . 1.000
    H H8B -0.09654 -0.20070 0.61437 0.1355 Uiso . . 1.000
    H H8C -0.07688 -0.12709 0.64183 0.1355 Uiso . . 1.000
    H H9A 0.02961 -0.07418 0.32751 0.1242 Uiso . . 1.000
    H H9B 0.00640 -0.14950 0.31093 0.1242 Uiso . . 1.000
    H H9C 0.08010 -0.13520 0.34178 0.1242 Uiso . . 1.000
    H H10 0.18992 0.06293 0.55329 0.0664 Uiso . . 1.000
    H H11 0.18819 0.04507 0.40224 0.0697 Uiso . . 1.000
    H H14 0.21311 0.09805 0.29830 0.0747 Uiso . . 1.000
    H H16A 0.30512 0.12692 0.13955 0.1286 Uiso . . 1.000
    H H16B 0.26257 0.19491 0.14319 0.1286 Uiso . . 1.000
    H H16C 0.22655 0.12433 0.15719 0.1286 Uiso . . 1.000
    H H18A 0.35531 0.24738 0.45650 0.1215 Uiso . . 1.000
    H H18B 0.41902 0.23751 0.40458 0.1215 Uiso . . 1.000
    H H18C 0.39698 0.17880 0.45898 0.1215 Uiso . . 1.000
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    S1 C15 . . 1.715(2) no
    S1 C17 . . 1.715(2) no
    O1 C2 . . 1.368(2) no
    O1 C7 . . 1.415(2) no
    O2 C4 . . 1.356(3) no
    O2 C8 . . 1.414(3) no
    O3 C5 . . 1.362(3) no
    O3 C9 . . 1.407(3) no
    O4 C12 . . 1.232(3) no
    C1 C2 . . 1.399(3) no
    C1 C6 . . 1.407(3) no
    C1 C10 . . 1.440(3) no
    C2 C3 . . 1.384(3) no
    C3 C4 . . 1.378(3) no
    C4 C5 . . 1.408(3) no
    C5 C6 . . 1.357(3) no
    C10 C11 . . 1.332(3) no
    C11 C12 . . 1.456(3) no
    C12 C13 . . 1.486(3) no
    C13 C14 . . 1.431(3) no
    C13 C17 . . 1.365(3) no
    C14 C15 . . 1.349(3) no
    C15 C16 . . 1.507(3) no
    C17 C18 . . 1.499(3) no
    C3 H3 . . 0.9300 no
    C6 H6 . . 0.9300 no
    C7 H7A . . 0.9600 no
    C7 H7B . . 0.9600 no
    C7 H7C . . 0.9600 no
    C8 H8A . . 0.9600 no
    C8 H8B . . 0.9600 no
    C8 H8C . . 0.9600 no
    C9 H9A . . 0.9600 no
    C9 H9B . . 0.9600 no
    C9 H9C . . 0.9600 no
    C10 H10 . . 0.9300 no
    C11 H11 . . 0.9300 no
    C14 H14 . . 0.9300 no
    C16 H16A . . 0.9600 no
    C16 H16B . . 0.9600 no
    C16 H16C . . 0.9600 no
    C18 H18A . . 0.9600 no
    C18 H18B . . 0.9600 no
    C18 H18C . . 0.9600 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    O2 O3 2.559(2) . . no
    O2 C9 3.410(3) . 16_445 no
    O3 O2 2.559(2) . . no
    O3 C9 3.209(3) . 16_445 no
    O4 C18 2.854(3) . . no
    O1 H10 2.3200 . . no
    O3 H9C 2.5500 . 16_445 no
    O4 H10 2.4400 . . no
    O4 H18A 2.7300 . . no
    O4 H18C 2.5900 . . no
    O4 H8C 2.7600 . 8_556 no
    O4 H9A 2.8400 . 12_555 no
    O4 H14 2.5700 . 12_555 no
    C4 C6 3.596(3) . 5_556 no
    C6 C4 3.596(3) . 5_556 no
    C7 C16 3.464(3) . 10_545 no
    C9 O3 3.209(3) . 6_545 no
    C9 O2 3.410(3) . 6_545 no
    C16 C7 3.464(3) . 12_554 no
    C18 O4 2.854(3) . . no
    C1 H7B 2.9100 . 10_544 no
    C2 H16A 2.9000 . 3_555 no
    C3 H8C 2.7300 . . no
    C3 H8A 2.7800 . . no
    C3 H7A 2.7300 . . no
    C3 H7C 2.8000 . . no
    C6 H7B 3.0400 . 10_544 no
    C6 H9C 2.8000 . . no
    C6 H11 2.7800 . . no
    C6 H9A 2.7400 . . no
    C7 H3 2.5200 . . no
    C8 H3 2.5300 . . no
    C9 H6 2.5300 . . no
    C11 H6 2.7700 . . no
    C11 H14 2.7700 . . no
    C12 H14 3.0200 . 12_555 no
    C12 H18C 3.0400 . . no
    C12 H16C 3.0600 . 12_555 no
    C13 H16C 3.0300 . 12_555 no
    C14 H11 2.6800 . . no
    C15 H7C 2.8900 . 3_554 no
    C16 H7B 2.9300 . 12_554 no
    C17 H16B 3.0200 . 13_555 no
    C18 H18B 3.1000 . 16_545 no
    H3 C7 2.5200 . . no
    H3 C8 2.5300 . . no
    H3 H7A 2.2800 . . no
    H3 H7C 2.3600 . . no
    H3 H8A 2.3400 . . no
    H3 H8C 2.3100 . . no
    H6 C9 2.5300 . . no
    H6 C11 2.7700 . . no
    H6 H9A 2.2700 . . no
    H6 H9C 2.4100 . . no
    H6 H11 2.2500 . . no
    H6 H10 2.5900 . 10_544 no
    H7A C3 2.7300 . . no
    H7A H3 2.2800 . . no
    H7A H9A 2.3700 . 5_556 no
    H7B C16 2.9300 . 10_545 no
    H7B H16A 2.4700 . 10_545 no
    H7B C1 2.9100 . 12_555 no
    H7B C6 3.0400 . 12_555 no
    H7C C3 2.8000 . . no
    H7C H3 2.3600 . . no
    H7C C15 2.8900 . 3_555 no
    H8A C3 2.7800 . . no
    H8A H3 2.3400 . . no
    H8C C3 2.7300 . . no
    H8C H3 2.3100 . . no
    H8C O4 2.7600 . 14_456 no
    H9A C6 2.7400 . . no
    H9A H6 2.2700 . . no
    H9A H7A 2.3700 . 5_556 no
    H9A O4 2.8400 . 10_544 no
    H9C C6 2.8000 . . no
    H9C H6 2.4100 . . no
    H9C O3 2.5500 . 6_545 no
    H10 O1 2.3200 . . no
    H10 O4 2.4400 . . no
    H10 H6 2.5900 . 12_555 no
    H11 C6 2.7800 . . no
    H11 C14 2.6800 . . no
    H11 H6 2.2500 . . no
    H11 H14 2.1900 . . no
    H14 C11 2.7700 . . no
    H14 H11 2.1900 . . no
    H14 O4 2.5700 . 10_544 no
    H14 C12 3.0200 . 10_544 no
    H16A C2 2.9000 . 3_554 no
    H16A H7B 2.4700 . 12_554 no
    H16B C17 3.0200 . 13_555 no
    H16C C12 3.0600 . 10_544 no
    H16C C13 3.0300 . 10_544 no
    H18A O4 2.7300 . . no
    H18B C18 3.1000 . 6_555 no
    H18B H18B 2.5000 . 6_555 no
    H18B H18B 2.5000 . 16_545 no
    H18C O4 2.5900 . . no
    H18C C12 3.0400 . . 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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C15 S1 C17 . . . 93.29(10) no
    C2 O1 C7 . . . 119.44(18) no
    C4 O2 C8 . . . 118.45(19) no
    C5 O3 C9 . . . 118.16(19) no
    C2 C1 C6 . . . 117.12(18) no
    C2 C1 C10 . . . 120.13(17) no
    C6 C1 C10 . . . 122.75(17) no
    O1 C2 C1 . . . 115.63(18) no
    O1 C2 C3 . . . 123.22(17) no
    C1 C2 C3 . . . 121.15(18) no
    C2 C3 C4 . . . 120.17(19) no
    O2 C4 C3 . . . 124.82(19) no
    O2 C4 C5 . . . 115.31(19) no
    C3 C4 C5 . . . 119.9(2) no
    O3 C5 C4 . . . 114.78(19) no
    O3 C5 C6 . . . 126.01(19) no
    C4 C5 C6 . . . 119.20(19) no
    C1 C6 C5 . . . 122.49(18) no
    C1 C10 C11 . . . 128.86(18) no
    C10 C11 C12 . . . 121.32(19) no
    O4 C12 C11 . . . 121.34(19) no
    O4 C12 C13 . . . 120.12(19) no
    C11 C12 C13 . . . 118.53(18) no
    C12 C13 C14 . . . 124.86(19) no
    C12 C13 C17 . . . 122.97(18) no
    C14 C13 C17 . . . 112.18(18) no
    C13 C14 C15 . . . 114.0(2) no
    S1 C15 C14 . . . 110.12(16) no
    S1 C15 C16 . . . 120.88(17) no
    C14 C15 C16 . . . 129.0(2) no
    S1 C17 C13 . . . 110.47(15) no
    S1 C17 C18 . . . 119.58(17) no
    C13 C17 C18 . . . 129.96(19) no
    C2 C3 H3 . . . 120.00 no
    C4 C3 H3 . . . 120.00 no
    C1 C6 H6 . . . 119.00 no
    C5 C6 H6 . . . 119.00 no
    O1 C7 H7A . . . 109.00 no
    O1 C7 H7B . . . 109.00 no
    O1 C7 H7C . . . 109.00 no
    H7A C7 H7B . . . 109.00 no
    H7A C7 H7C . . . 109.00 no
    H7B C7 H7C . . . 109.00 no
    O2 C8 H8A . . . 109.00 no
    O2 C8 H8B . . . 109.00 no
    O2 C8 H8C . . . 109.00 no
    H8A C8 H8B . . . 109.00 no
    H8A C8 H8C . . . 109.00 no
    H8B C8 H8C . . . 109.00 no
    O3 C9 H9A . . . 109.00 no
    O3 C9 H9B . . . 109.00 no
    O3 C9 H9C . . . 109.00 no
    H9A C9 H9B . . . 109.00 no
    H9A C9 H9C . . . 109.00 no
    H9B C9 H9C . . . 109.00 no
    C1 C10 H10 . . . 116.00 no
    C11 C10 H10 . . . 116.00 no
    C10 C11 H11 . . . 119.00 no
    C12 C11 H11 . . . 119.00 no
    C13 C14 H14 . . . 123.00 no
    C15 C14 H14 . . . 123.00 no
    C15 C16 H16A . . . 109.00 no
    C15 C16 H16B . . . 109.00 no
    C15 C16 H16C . . . 109.00 no
    H16A C16 H16B . . . 109.00 no
    H16A C16 H16C . . . 109.00 no
    H16B C16 H16C . . . 109.00 no
    C17 C18 H18A . . . 109.00 no
    C17 C18 H18B . . . 109.00 no
    C17 C18 H18C . . . 109.00 no
    H18A C18 H18B . . . 109.00 no
    H18A C18 H18C . . . 109.00 no
    H18B C18 H18C . . . 109.00 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
    C17 S1 C15 C14 . . . . -0.40(19) no
    C17 S1 C15 C16 . . . . -179.6(2) no
    C15 S1 C17 C13 . . . . 0.38(18) no
    C15 S1 C17 C18 . . . . 179.9(2) no
    C7 O1 C2 C1 . . . . 178.9(2) no
    C7 O1 C2 C3 . . . . -1.5(3) no
    C8 O2 C4 C3 . . . . 2.2(3) no
    C8 O2 C4 C5 . . . . -177.3(2) no
    C9 O3 C5 C4 . . . . -173.0(2) no
    C9 O3 C5 C6 . . . . 7.6(3) no
    C6 C1 C2 O1 . . . . 179.65(19) no
    C6 C1 C2 C3 . . . . 0.0(3) no
    C10 C1 C2 O1 . . . . -0.7(3) no
    C10 C1 C2 C3 . . . . 179.7(2) no
    C2 C1 C6 C5 . . . . -0.2(3) no
    C10 C1 C6 C5 . . . . -179.8(2) no
    C2 C1 C10 C11 . . . . -180.0(2) no
    C6 C1 C10 C11 . . . . -0.3(3) no
    O1 C2 C3 C4 . . . . -179.6(2) no
    C1 C2 C3 C4 . . . . 0.0(3) no
    C2 C3 C4 O2 . . . . -179.4(2) no
    C2 C3 C4 C5 . . . . 0.2(3) no
    O2 C4 C5 O3 . . . . -0.1(3) no
    O2 C4 C5 C6 . . . . 179.3(2) no
    C3 C4 C5 O3 . . . . -179.7(2) no
    C3 C4 C5 C6 . . . . -0.3(3) no
    O3 C5 C6 C1 . . . . 179.6(2) no
    C4 C5 C6 C1 . . . . 0.3(3) no
    C1 C10 C11 C12 . . . . 178.9(2) no
    C10 C11 C12 O4 . . . . 5.2(3) no
    C10 C11 C12 C13 . . . . -175.2(2) no
    O4 C12 C13 C14 . . . . -171.4(2) no
    O4 C12 C13 C17 . . . . 8.8(3) no
    C11 C12 C13 C14 . . . . 9.0(3) no
    C11 C12 C13 C17 . . . . -170.8(2) no
    C12 C13 C14 C15 . . . . -179.9(2) no
    C17 C13 C14 C15 . . . . 0.0(3) no
    C12 C13 C17 S1 . . . . 179.55(17) no
    C12 C13 C17 C18 . . . . 0.2(4) no
    C14 C13 C17 S1 . . . . -0.3(2) no
    C14 C13 C17 C18 . . . . -179.7(2) no
    C13 C14 C15 S1 . . . . 0.3(3) no
    C13 C14 C15 C16 . . . . 179.4(2) 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
    C9 H9C O3 6_545 0.96 2.55 3.209(3) 126 yes
    C14 H14 O4 10_544 0.93 2.57 3.483(3) 168 yes
