##############################################################################
###                                                                        ###
###        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           #
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data_global
_audit_creation_method     ?
_journal_date_recd_electronic     2010-08-14
_journal_date_accepted     2010-08-20
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      9
_journal_page_first     o2404
_journal_page_last     o2404
_journal_paper_category     QO
_journal_coeditor_code     CV2751
_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
;\
(2E)-3-[4-(Dimethylamino)phenyl]-1-(2,5-dimethyl-3-thienyl)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'
;
Department of Physics
University of Sargodha
Sargodha
Pakistan
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
(2E)-3-[4-(Dimethylamino)phenyl]-1-(2,5-dimethyl-3-
thienyl)prop-2-en-1-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H19 N O S'
_chemical_formula_sum     'C17 H19 N O S'
_chemical_formula_iupac     'C17 H19 N O S'
_chemical_formula_weight     285.40
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,-y,-z
_cell_length_a     7.7665(2)
_cell_length_b     12.8624(4)
_cell_length_c     16.0318(4)
_cell_angle_alpha     79.9170(10)
_cell_angle_beta     80.029(2)
_cell_angle_gamma     79.3000(10)
_cell_volume     1532.90(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3543
_cell_measurement_theta_min     1.63
_cell_measurement_theta_max     25.25
_cell_measurement_temperature     296(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.32
_exptl_crystal_size_mid     0.23
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.237
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     608
_exptl_absorpt_coefficient_mu     0.207
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.947
_exptl_absorpt_correction_T_max     0.962
_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     22632
_diffrn_reflns_av_R_equivalents     0.0387
_diffrn_reflns_av_sigmaI/netI     0.0402
_diffrn_reflns_theta_min     1.63
_diffrn_reflns_theta_max     25.25
_diffrn_reflns_theta_full     25.25
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -19
_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 >
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     5536
_reflns_number_gt     3543
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0839
_refine_ls_R_factor_gt     0.0486
_refine_ls_wR_factor_gt     0.1293
_refine_ls_wR_factor_ref     0.1556
_refine_ls_goodness_of_fit_ref     1.020
_refine_ls_restrained_S_all     1.020
_refine_ls_number_reflns     5536
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0809P)²+0.1945P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.189
_refine_diff_density_min     -0.229
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'
    'N' 'N' 0.0061 0.0033
                         '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_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S2 0.67761(9) 0.59564(5) 0.72204(4) 0.0656(2) Uani d . 1 . .
    O O2 0.4763(3) 0.71665(15) 0.46717(12) 0.0919(7) Uani d . 1 . .
    N N2 0.8597(3) 0.3931(2) 0.04152(14) 0.0836(7) Uani d . 1 . .
    C C18 0.6929(3) 0.54644(19) 0.25944(15) 0.0533(6) Uani d . 1 . .
    C C19 0.6399(3) 0.5910(2) 0.18057(15) 0.0594(6) Uani d . 1 . .
    H H19 0.5662 0.6569 0.1760 0.071 Uiso calc R 1 . .
    C C20 0.6922(3) 0.5417(2) 0.10983(16) 0.0634(7) Uani d . 1 . .
    H H20 0.6527 0.5742 0.0585 0.076 Uiso calc R 1 . .
    C C21 0.8042(3) 0.4429(2) 0.11278(15) 0.0609(6) Uani d . 1 . .
    C C22 0.8576(3) 0.3967(2) 0.19221(16) 0.0665(7) Uani d . 1 . .
    H H22 0.9306 0.3306 0.1971 0.080 Uiso calc R 1 . .
    C C23 0.8036(3) 0.4480(2) 0.26256(16) 0.0628(7) Uani d . 1 . .
    H H23 0.8422 0.4158 0.3141 0.075 Uiso calc R 1 . .
    C C24 0.9775(4) 0.2907(3) 0.0452(2) 0.0990(10) Uani d . 1 . .
    H H24A 0.9187 0.2371 0.0827 0.149 Uiso calc R 1 . .
    H H24B 1.0828 0.2966 0.0666 0.149 Uiso calc R 1 . .
    H H24C 1.0086 0.2709 -0.0111 0.149 Uiso calc R 1 . .
    C C25 0.7976(4) 0.4364(3) -0.03922(18) 0.0934(10) Uani d . 1 . .
    H H25A 0.8450 0.5008 -0.0628 0.140 Uiso calc R 1 . .
    H H25B 0.6706 0.4520 -0.0304 0.140 Uiso calc R 1 . .
    H H25C 0.8360 0.3851 -0.0782 0.140 Uiso calc R 1 . .
    C C26 0.6300(3) 0.60139(19) 0.33348(15) 0.0569(6) Uani d . 1 . .
    H H26 0.5475 0.6632 0.3248 0.068 Uiso calc R 1 . .
    C C27 0.6737(3) 0.57594(19) 0.41143(15) 0.0583(6) Uani d . 1 . .
    H H27 0.7601 0.5169 0.4229 0.070 Uiso calc R 1 . .
    C C28 0.5897(3) 0.6381(2) 0.48031(16) 0.0600(6) Uani d . 1 . .
    C C29 0.6421(3) 0.60325(18) 0.56638(15) 0.0523(6) Uani d . 1 . .
    C C30 0.5930(3) 0.66231(19) 0.63207(15) 0.0551(6) Uani d . 1 . .
    C C31 0.4827(3) 0.7713(2) 0.63494(18) 0.0718(7) Uani d . 1 . .
    H H31A 0.3609 0.7639 0.6541 0.108 Uiso calc R 1 . .
    H H31B 0.4939 0.8124 0.5788 0.108 Uiso calc R 1 . .
    H H31C 0.5231 0.8071 0.6738 0.108 Uiso calc R 1 . .
    C C32 0.7473(3) 0.50189(19) 0.59204(15) 0.0546(6) Uani d . 1 . .
    H H32 0.7916 0.4518 0.5551 0.066 Uiso calc R 1 . .
    C C33 0.7761(3) 0.48573(19) 0.67384(15) 0.0569(6) Uani d . 1 . .
    C C34 0.86743(13) 0.38708(5) 0.72324(4) 0.0717(7) Uani d . 1 . .
    H H34A 0.9208 0.3365 0.6851 0.108 Uiso calc R 1 . .
    H H34B 0.7826 0.3560 0.7667 0.108 Uiso calc R 1 . .
    H H34C 0.9573 0.4057 0.7495 0.108 Uiso calc R 1 . .
    S S1 0.33038(9) 0.95464(5) -0.19233(3) 0.0728(2) Uani d . 1 . .
    O O1A 0.37293(9) 0.78720(5) 0.08108(4) 0.0854(10) Uani d PR 0.699(4) A 1
    O O1B 0.44871(9) 0.80552(5) 0.06963(3) 0.0854(10) Uani d PR 0.301(4) A 2
    N N1 0.1145(2) 1.14648(8) 0.49058(4) 0.0711(6) Uani d . 1 . .
    C C1 0.23647(9) 0.97971(5) 0.27862(4) 0.0537(6) Uani d . 1 . .
    C C2 0.12944(9) 1.08011(5) 0.27559(4) 0.0605(6) Uani d . 1 . .
    H H2 0.0858 1.1112 0.2250 0.073 Uiso calc R 1 . .
    C C3 0.0866(3) 1.1342(2) 0.34461(15) 0.0620(6) Uani d . 1 . .
    H H3 0.0143 1.2006 0.3400 0.074 Uiso calc R 1 . .
    C C4 0.1505(3) 1.0908(2) 0.42243(15) 0.0565(6) Uani d . 1 . .
    C C5 0.2551(3) 0.9896(2) 0.42629(15) 0.0598(6) Uani d . 1 . .
    H H5 0.2980 0.9578 0.4770 0.072 Uiso calc R 1 . .
    C C6 0.2954(3) 0.9364(2) 0.35693(15) 0.0604(6) Uani d . 1 . .
    H H6 0.3646 0.8689 0.3620 0.072 Uiso calc R 1 . .
    C C7 -0.0074(4) 1.2468(2) 0.48868(19) 0.0850(9) Uani d . 1 . .
    H H7A -0.1218 1.2352 0.4808 0.127 Uiso calc R 1 . .
    H H7B 0.0359 1.2978 0.4422 0.127 Uiso calc R 1 . .
    H H7C -0.0170 1.2737 0.5418 0.127 Uiso calc R 1 . .
    C C8 0.1848(4) 1.1031(3) 0.56916(17) 0.0845(9) Uani d . 1 . .
    H H8A 0.3109 1.0830 0.5569 0.127 Uiso calc R 1 . .
    H H8B 0.1325 1.0413 0.5960 0.127 Uiso calc R 1 . .
    H H8C 0.1578 1.1560 0.6069 0.127 Uiso calc R 1 . .
    C C9 0.2893(3) 0.9220(2) 0.20630(15) 0.0630(7) Uani d . 1 . .
    H H9 0.3481 0.8525 0.2182 0.076 Uiso calc R 1 . .
    C C10 0.2657(3) 0.9544(2) 0.12541(15) 0.0634(7) Uani d . 1 . .
    H H10 0.2076 1.0234 0.1101 0.076 Uiso calc R 1 . .
    C C11 0.3278(4) 0.8854(2) 0.05931(17) 0.0710(7) Uani d . 1 . .
    C C12 0.3116(3) 0.93130(19) -0.03056(15) 0.0577(6) Uani d . 1 . .
    C C13 0.3820(3) 0.8784(2) -0.09877(16) 0.0618(6) Uani d . 1 . .
    C C14 0.4959(4) 0.7703(2) -0.1008(2) 0.0947(10) Uani d . 1 . .
    H H14A 0.4281 0.7207 -0.1125 0.142 Uiso calc R 1 . .
    H H14B 0.5361 0.7454 -0.0463 0.142 Uiso calc R 1 . .
    H H14C 0.5962 0.7758 -0.1447 0.142 Uiso calc R 1 . .
    C C15 0.2189(4) 1.0352(2) -0.05812(16) 0.0682(7) Uani d . 1 . .
    H H15 0.1634 1.0824 -0.0202 0.082 Uiso calc R 1 . .
    C C16 0.2183(3) 1.0591(2) -0.14266(15) 0.0633(7) Uani d . 1 . .
    C C17 0.1387(4) 1.1611(2) -0.19338(18) 0.0881(9) Uani d . 1 . .
    H H17A 0.0753 1.2093 -0.1549 0.132 Uiso calc R 1 . .
    H H17B 0.0587 1.1454 -0.2272 0.132 Uiso calc R 1 . .
    H H17C 0.2312 1.1937 -0.2304 0.132 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
    S2 C30 . 1.713(2) ?
    S2 C33 . 1.720(2) ?
    O2 C28 . 1.225(3) ?
    N2 C21 . 1.373(3) ?
    N2 C25 . 1.443(3) ?
    N2 C24 . 1.455(3) ?
    C18 C23 . 1.391(3) ?
    C18 C19 . 1.391(3) ?
    C18 C26 . 1.453(3) ?
    C19 C20 . 1.361(3) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.399(3) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.404(3) ?
    C22 C23 . 1.370(3) ?
    C22 H22 . 0.9300 ?
    C23 H23 . 0.9300 ?
    C24 H24A . 0.9600 ?
    C24 H24B . 0.9600 ?
    C24 H24C . 0.9600 ?
    C25 H25A . 0.9600 ?
    C25 H25B . 0.9600 ?
    C25 H25C . 0.9600 ?
    C26 C27 . 1.321(3) ?
    C26 H26 . 0.9300 ?
    C27 C28 . 1.466(3) ?
    C27 H27 . 0.9300 ?
    C28 C29 . 1.477(3) ?
    C29 C30 . 1.366(3) ?
    C29 C32 . 1.439(3) ?
    C30 C31 . 1.505(3) ?
    C31 H31A . 0.9600 ?
    C31 H31B . 0.9600 ?
    C31 H31C . 0.9600 ?
    C32 C33 . 1.342(3) ?
    C32 H32 . 0.9300 ?
    C33 C34 . 1.499(2) ?
    C34 H34A . 0.9600 ?
    C34 H34B . 0.9600 ?
    C34 H34C . 0.9600 ?
    S1 C16 . 1.702(3) ?
    S1 C13 . 1.709(3) ?
    O1A C11 . 1.250(3) ?
    O1B C11 . 1.265(3) ?
    N1 C4 . 1.371(2) ?
    N1 C8 . 1.441(3) ?
    N1 C7 . 1.451(3) ?
    C1 C2 . 1.3980(9) ?
    C1 C6 . 1.398(2) ?
    C1 C9 . 1.444(2) ?
    C2 C3 . 1.369(3) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.408(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.398(3) ?
    C5 C6 . 1.367(3) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 0.9600 ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
    C9 C10 . 1.324(3) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.462(3) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.476(3) ?
    C12 C13 . 1.369(3) ?
    C12 C15 . 1.430(3) ?
    C13 C14 . 1.505(4) ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 0.9600 ?
    C15 C16 . 1.337(3) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.505(3) ?
    C17 H17A . 0.9600 ?
    C17 H17B . 0.9600 ?
    C17 H17C . 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
    C30 S2 C33 . . 93.28(11) ?
    C21 N2 C25 . . 122.0(2) ?
    C21 N2 C24 . . 121.2(2) ?
    C25 N2 C24 . . 116.7(2) ?
    C23 C18 C19 . . 116.4(2) ?
    C23 C18 C26 . . 123.4(2) ?
    C19 C18 C26 . . 120.1(2) ?
    C20 C19 C18 . . 122.4(2) ?
    C20 C19 H19 . . 118.8 ?
    C18 C19 H19 . . 118.8 ?
    C19 C20 C21 . . 121.3(2) ?
    C19 C20 H20 . . 119.4 ?
    C21 C20 H20 . . 119.4 ?
    N2 C21 C20 . . 121.7(2) ?
    N2 C21 C22 . . 121.4(2) ?
    C20 C21 C22 . . 116.9(2) ?
    C23 C22 C21 . . 120.9(2) ?
    C23 C22 H22 . . 119.6 ?
    C21 C22 H22 . . 119.6 ?
    C22 C23 C18 . . 122.2(2) ?
    C22 C23 H23 . . 118.9 ?
    C18 C23 H23 . . 118.9 ?
    N2 C24 H24A . . 109.5 ?
    N2 C24 H24B . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    N2 C24 H24C . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    N2 C25 H25A . . 109.5 ?
    N2 C25 H25B . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    N2 C25 H25C . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 109.5 ?
    C27 C26 C18 . . 129.1(2) ?
    C27 C26 H26 . . 115.4 ?
    C18 C26 H26 . . 115.4 ?
    C26 C27 C28 . . 121.9(2) ?
    C26 C27 H27 . . 119.1 ?
    C28 C27 H27 . . 119.1 ?
    O2 C28 C27 . . 120.7(2) ?
    O2 C28 C29 . . 120.5(2) ?
    C27 C28 C29 . . 118.8(2) ?
    C30 C29 C32 . . 111.6(2) ?
    C30 C29 C28 . . 124.1(2) ?
    C32 C29 C28 . . 124.2(2) ?
    C29 C30 C31 . . 130.2(2) ?
    C29 C30 S2 . . 110.76(17) ?
    C31 C30 S2 . . 119.09(18) ?
    C30 C31 H31A . . 109.5 ?
    C30 C31 H31B . . 109.5 ?
    H31A C31 H31B . . 109.5 ?
    C30 C31 H31C . . 109.5 ?
    H31A C31 H31C . . 109.5 ?
    H31B C31 H31C . . 109.5 ?
    C33 C32 C29 . . 114.3(2) ?
    C33 C32 H32 . . 122.8 ?
    C29 C32 H32 . . 122.8 ?
    C32 C33 C34 . . 128.5(2) ?
    C32 C33 S2 . . 109.98(18) ?
    C34 C33 S2 . . 121.41(15) ?
    C33 C34 H34A . . 109.5 ?
    C33 C34 H34B . . 109.5 ?
    H34A C34 H34B . . 109.5 ?
    C33 C34 H34C . . 109.5 ?
    H34A C34 H34C . . 109.5 ?
    H34B C34 H34C . . 109.5 ?
    C16 S1 C13 . . 93.33(12) ?
    C4 N1 C8 . . 121.07(17) ?
    C4 N1 C7 . . 121.12(16) ?
    C8 N1 C7 . . 117.61(17) ?
    C2 C1 C6 . . 116.15(11) ?
    C2 C1 C9 . . 123.76(10) ?
    C6 C1 C9 . . 120.08(15) ?
    C3 C2 C1 . . 122.24(10) ?
    C3 C2 H2 . . 118.9 ?
    C1 C2 H2 . . 118.9 ?
    C2 C3 C4 . . 121.0(2) ?
    C2 C3 H3 . . 119.5 ?
    C4 C3 H3 . . 119.5 ?
    N1 C4 C5 . . 121.7(2) ?
    N1 C4 C3 . . 121.3(2) ?
    C5 C4 C3 . . 117.0(2) ?
    C6 C5 C4 . . 121.2(2) ?
    C6 C5 H5 . . 119.4 ?
    C4 C5 H5 . . 119.4 ?
    C5 C6 C1 . . 122.4(2) ?
    C5 C6 H6 . . 118.8 ?
    C1 C6 H6 . . 118.8 ?
    N1 C7 H7A . . 109.5 ?
    N1 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    N1 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    N1 C8 H8A . . 109.5 ?
    N1 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    N1 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    C10 C9 C1 . . 129.1(2) ?
    C10 C9 H9 . . 115.5 ?
    C1 C9 H9 . . 115.5 ?
    C9 C10 C11 . . 122.3(2) ?
    C9 C10 H10 . . 118.9 ?
    C11 C10 H10 . . 118.9 ?
    O1A C11 C10 . . 119.3(2) ?
    O1B C11 C10 . . 120.9(2) ?
    O1A C11 C12 . . 121.6(2) ?
    O1B C11 C12 . . 115.3(2) ?
    C10 C11 C12 . . 118.6(2) ?
    C13 C12 C15 . . 111.0(2) ?
    C13 C12 C11 . . 123.9(2) ?
    C15 C12 C11 . . 125.1(2) ?
    C12 C13 C14 . . 129.6(2) ?
    C12 C13 S1 . . 110.73(18) ?
    C14 C13 S1 . . 119.7(2) ?
    C13 C14 H14A . . 109.5 ?
    C13 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C13 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C16 C15 C12 . . 114.7(2) ?
    C16 C15 H15 . . 122.7 ?
    C12 C15 H15 . . 122.7 ?
    C15 C16 C17 . . 128.8(2) ?
    C15 C16 S1 . . 110.20(19) ?
    C17 C16 S1 . . 120.93(19) ?
    C16 C17 H17A . . 109.5 ?
    C16 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    C16 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 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
    C23 C18 C19 C20 . . . . 0.2(4) ?
    C26 C18 C19 C20 . . . . -178.6(2) ?
    C18 C19 C20 C21 . . . . -0.5(4) ?
    C25 N2 C21 C20 . . . . -3.8(4) ?
    C24 N2 C21 C20 . . . . 179.5(3) ?
    C25 N2 C21 C22 . . . . 176.3(3) ?
    C24 N2 C21 C22 . . . . -0.5(4) ?
    C19 C20 C21 N2 . . . . -179.1(2) ?
    C19 C20 C21 C22 . . . . 0.9(4) ?
    N2 C21 C22 C23 . . . . 179.0(2) ?
    C20 C21 C22 C23 . . . . -1.0(4) ?
    C21 C22 C23 C18 . . . . 0.7(4) ?
    C19 C18 C23 C22 . . . . -0.3(4) ?
    C26 C18 C23 C22 . . . . 178.4(2) ?
    C23 C18 C26 C27 . . . . 6.1(4) ?
    C19 C18 C26 C27 . . . . -175.2(2) ?
    C18 C26 C27 C28 . . . . -176.8(2) ?
    C26 C27 C28 O2 . . . . -0.5(4) ?
    C26 C27 C28 C29 . . . . 178.5(2) ?
    O2 C28 C29 C30 . . . . -10.8(4) ?
    C27 C28 C29 C30 . . . . 170.2(2) ?
    O2 C28 C29 C32 . . . . 167.6(2) ?
    C27 C28 C29 C32 . . . . -11.4(4) ?
    C32 C29 C30 C31 . . . . -179.4(2) ?
    C28 C29 C30 C31 . . . . -0.8(4) ?
    C32 C29 C30 S2 . . . . 1.0(3) ?
    C28 C29 C30 S2 . . . . 179.60(19) ?
    C33 S2 C30 C29 . . . . -1.35(19) ?
    C33 S2 C30 C31 . . . . 179.03(19) ?
    C30 C29 C32 C33 . . . . -0.1(3) ?
    C28 C29 C32 C33 . . . . -178.6(2) ?
    C29 C32 C33 C34 . . . . 175.0(2) ?
    C29 C32 C33 S2 . . . . -0.9(3) ?
    C30 S2 C33 C32 . . . . 1.29(19) ?
    C30 S2 C33 C34 . . . . -174.97(18) ?
    C6 C1 C2 C3 . . . . 1.04(17) ?
    C9 C1 C2 C3 . . . . -177.80(18) ?
    C1 C2 C3 C4 . . . . 0.5(3) ?
    C8 N1 C4 C5 . . . . 0.5(4) ?
    C7 N1 C4 C5 . . . . -174.2(2) ?
    C8 N1 C4 C3 . . . . -178.1(2) ?
    C7 N1 C4 C3 . . . . 7.2(4) ?
    C2 C3 C4 N1 . . . . 177.12(19) ?
    C2 C3 C4 C5 . . . . -1.5(3) ?
    N1 C4 C5 C6 . . . . -177.6(2) ?
    C3 C4 C5 C6 . . . . 1.1(4) ?
    C4 C5 C6 C1 . . . . 0.5(4) ?
    C2 C1 C6 C5 . . . . -1.5(3) ?
    C9 C1 C6 C5 . . . . 177.3(2) ?
    C2 C1 C9 C10 . . . . 7.7(3) ?
    C6 C1 C9 C10 . . . . -171.1(3) ?
    C1 C9 C10 C11 . . . . -180.0(2) ?
    C9 C10 C11 O1A . . . . 14.4(4) ?
    C9 C10 C11 O1B . . . . -20.8(4) ?
    C9 C10 C11 C12 . . . . -174.1(2) ?
    O1A C11 C12 C13 . . . . -16.1(4) ?
    O1B C11 C12 C13 . . . . 17.9(4) ?
    C10 C11 C12 C13 . . . . 172.6(2) ?
    O1A C11 C12 C15 . . . . 162.9(2) ?
    O1B C11 C12 C15 . . . . -163.2(2) ?
    C10 C11 C12 C15 . . . . -8.4(4) ?
    C15 C12 C13 C14 . . . . 176.9(3) ?
    C11 C12 C13 C14 . . . . -4.0(4) ?
    C15 C12 C13 S1 . . . . -1.1(3) ?
    C11 C12 C13 S1 . . . . 178.0(2) ?
    C16 S1 C13 C12 . . . . 1.2(2) ?
    C16 S1 C13 C14 . . . . -177.1(2) ?
    C13 C12 C15 C16 . . . . 0.5(3) ?
    C11 C12 C15 C16 . . . . -178.6(3) ?
    C12 C15 C16 C17 . . . . -178.2(3) ?
    C12 C15 C16 S1 . . . . 0.4(3) ?
    C13 S1 C16 C15 . . . . -0.9(2) ?
    C13 S1 C16 C17 . . . . 177.8(2) ?
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
    C6 H6 O2 . 0.93 2.48 3.275(3) 143 yes
    C19 H19 O1A . 0.93 2.52 3.317(9) 144 yes
    C19 H19 O1B . 0.93 2.48 3.264(3) 142 yes
