##############################################################################
#                                                                            #
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1578811'
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_journal_date_recd_electronic     2017-09-26
_journal_date_accepted     2017-10-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2017
_journal_volume     73
_journal_issue     11
_journal_page_first     1647
_journal_page_last     1651
_journal_paper_category     GO
_journal_paper_doi     10.1107/S2056989017014530
_journal_coeditor_code     TX2001
_publ_contact_author_name     'Luc Van Meervelt'
_publ_contact_author_address
;
Department of Chemistry
KU Leuven
Biomolecular Architecture, Celestijnenlaan 200F
Leuven (Heverlee)
B-3001
Belgium
;
_publ_contact_author_email     'Luc.VanMeervelt@kuleuven.be'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Green synthesis and crystal structure of 3-(benzothiazol-2-yl)thiophene
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Nguyen Ngoc, Linh' .
;
Faculty of Chemistry
Hanoi National University of Education
136 Xuan Thuy
Cau Giay
Hanoi
Vietnam
;
    'Vu Quoc, Trung' .
;
Faculty of Chemistry
Hanoi National University of Education
136 Xuan Thuy
Cau Giay
Hanoi
Vietnam
;
    'Duong Quoc, Hoan' .
;
Faculty of Chemistry
Hanoi National University of Education
136 Xuan Thuy
Cau Giay
Hanoi
Vietnam
;
    'Vu Quoc, Manh' .
;
Faculty of Chemistry
Hanoi National University of Education
136 Xuan Thuy
Cau Giay
Hanoi
Vietnam
Faculty of Foundation Science
College of Printing Industry
Phuc Dien
Bac Tu Liem
Hanoi
Vietnam
;
    'Truong Minh, Luong' .
;
Faculty of Chemistry
Hanoi National University of Education
136 Xuan Thuy
Cau Giay
Hanoi
Vietnam
;
    'Thang Pham, Chien' .
;
VNU University of Science
Department of Inorganic Chemistry
19 Le Thanh Tong Street
Hoan Kiem District
Hanoi
Vietnam
;
    'Van Meervelt, Luc' .
;
Department of Chemistry
KU Leuven
Biomolecular Architecture, Celestijnenlaan 200F
Leuven (Heverlee)
B-3001
Belgium
;
_publ_section_synopsis
;
A solvent-free microwave-assisted synthesis of the title compound is presented
together with its crystal structure which is characterized by the herringbone
motif in the packing.
;
_chemical_name_systematic
;
3-(Benzothiazol-2-yl)thiophene
;
_chemical_name_common     ?
_chemical_formula_moiety     'C11 H7 N S2'
_chemical_formula_sum     'C11 H7 N S2'
_chemical_formula_iupac     'C11 H7 N S2'
_chemical_formula_weight     217.30
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/c'
_space_group_name_Hall     '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     6.1368(4)
_cell_length_b     13.9799(9)
_cell_length_c     11.4609(7)
_cell_angle_alpha     90
_cell_angle_beta     100.193(2)
_cell_angle_gamma     90
_cell_volume     967.73(11)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9904
_cell_measurement_theta_min     2.91
_cell_measurement_theta_max     32.56
_cell_measurement_temperature     100(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.443
_exptl_crystal_size_mid     0.355
_exptl_crystal_size_min     0.307
_exptl_crystal_density_diffrn     1.491
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     448
_exptl_absorpt_coefficient_mu     0.502
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     0.7026
_exptl_absorpt_correction_T_max     0.7465
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     19256
_diffrn_reflns_av_R_equivalents     0.0335
_diffrn_reflns_theta_min     2.914
_diffrn_reflns_theta_max     28.277
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.987
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_refine_special_details     ?
_reflns_number_total     2385
_reflns_number_gt     2255
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0788
_refine_ls_R_factor_gt     0.0762
_refine_ls_wR_factor_gt     0.1702
_refine_ls_wR_factor_ref     0.1715
_refine_ls_goodness_of_fit_ref     1.222
_refine_ls_restrained_S_all     1.179
_refine_ls_number_reflns     2385
_refine_ls_number_parameters     254
_refine_ls_number_restraints     228
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0293P)²+2.8579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.610
_refine_diff_density_min     -0.515
_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'
    'N' 'N' 0.0061 0.0033
                         '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, 2014)
;
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S1 0.1359(2) 0.50570(11) 0.64696(12) 0.0370(3) Uani d 0.4884(10) A 1
    C C2 0.3260(9) 0.5734(4) 0.5993(4) 0.0304(8) Uani d 0.4884(10) A 1
    H H2 0.332074 0.581845 0.517697 0.036 Uiso calc 0.4884(10) A 1
    C C3 0.4732(7) 0.6159(3) 0.6887(4) 0.0208(6) Uani d 0.4884(10) A 1
    C C4 0.4069(8) 0.5922(3) 0.8006(4) 0.0242(7) Uani d 0.4884(10) A 1
    H H4 0.478997 0.617848 0.874094 0.029 Uiso calc 0.4884(10) A 1
    C C5 0.2230(7) 0.5268(3) 0.7915(4) 0.0218(7) Uani d 0.4884(10) A 1
    H H5 0.162696 0.500659 0.855346 0.026 Uiso calc 0.4884(10) A 1
    C C6 0.6552(7) 0.6774(3) 0.6747(4) 0.0202(6) Uani d 0.4884(10) A 1
    S S7 0.68433(19) 0.71644(9) 0.53194(10) 0.0230(2) Uani d 0.4884(10) A 1
    C C8 0.9176(7) 0.7805(3) 0.5945(3) 0.0188(6) Uani d 0.4884(10) A 1
    C C9 1.0540(8) 0.8389(4) 0.5407(4) 0.0256(7) Uani d 0.4884(10) A 1
    H H9 1.026389 0.849650 0.457569 0.031 Uiso calc 0.4884(10) A 1
    C C10 1.2293(8) 0.8799(4) 0.6130(4) 0.0294(8) Uani d 0.4884(10) A 1
    H H10 1.325861 0.919477 0.577890 0.035 Uiso calc 0.4884(10) A 1
    C C11 1.2752(8) 0.8670(4) 0.7362(4) 0.0267(8) Uani d 0.4884(10) A 1
    H H11 1.398885 0.897336 0.783337 0.032 Uiso calc 0.4884(10) A 1
    C C12 1.1363(8) 0.8092(4) 0.7873(4) 0.0246(7) Uani d 0.4884(10) A 1
    H H12 1.163974 0.799310 0.870616 0.029 Uiso calc 0.4884(10) A 1
    C C13 0.9581(7) 0.7659(3) 0.7183(4) 0.0196(6) Uani d 0.4884(10) A 1
    N N14 0.8042(6) 0.7076(3) 0.7618(3) 0.0213(6) Uani d 0.4884(10) A 1
    S S15 1.2597(2) 0.90620(10) 0.59226(10) 0.0325(3) Uani d 0.5116(10) A 2
    C C16 1.0318(8) 0.8344(4) 0.5615(4) 0.0260(8) Uani d 0.5116(10) A 2
    H H16 0.946788 0.825702 0.484562 0.031 Uiso calc 0.5116(10) A 2
    C C17 0.9864(6) 0.7905(3) 0.6624(3) 0.0204(6) Uani d 0.5116(10) A 2
    C C18 1.1510(8) 0.8185(3) 0.7658(4) 0.0247(7) Uani d 0.5116(10) A 2
    H H18 1.149066 0.795829 0.843803 0.030 Uiso calc 0.5116(10) A 2
    C C19 1.3063(8) 0.8798(4) 0.7391(4) 0.0255(8) Uani d 0.5116(10) A 2
    H H19 1.425444 0.904712 0.795189 0.031 Uiso calc 0.5116(10) A 2
    C C20 0.8024(7) 0.7272(3) 0.6680(4) 0.0216(6) Uani d 0.5116(10) A 2
    S S21 0.6485(2) 0.68370(9) 0.53382(10) 0.0282(3) Uani d 0.5116(10) A 2
    C C22 0.4817(7) 0.6220(3) 0.6160(4) 0.0255(6) Uani d 0.5116(10) A 2
    C C23 0.3070(8) 0.5607(4) 0.5775(5) 0.0319(8) Uani d 0.5116(10) A 2
    H H23 0.260774 0.544164 0.496484 0.038 Uiso calc 0.5116(10) A 2
    C C24 0.2039(10) 0.5250(4) 0.6684(5) 0.0466(10) Uani d 0.5116(10) A 2
    H H24 0.078484 0.485473 0.643384 0.056 Uiso calc 0.5116(10) A 2
    C C25 0.2579(7) 0.5390(3) 0.7860(5) 0.0269(7) Uani d 0.5116(10) A 2
    H H25 0.175882 0.512781 0.841294 0.032 Uiso calc 0.5116(10) A 2
    C C26 0.4498(7) 0.5970(4) 0.8198(4) 0.0276(7) Uani d 0.5116(10) A 2
    H H26 0.506396 0.606303 0.901659 0.033 Uiso calc 0.5116(10) A 2
    C C27 0.5547(7) 0.6395(3) 0.7374(4) 0.0227(6) Uani d 0.5116(10) A 2
    N N28 0.7402(6) 0.6993(3) 0.7626(3) 0.0235(6) Uani d 0.5116(10) A 2
_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_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S1 C2 1.667(6) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.375(6) . ?
 C3 C4 1.449(6) . ?
 C4 H4 0.9500 . ?
 S1 C5 1.674(5) . ?
 C4 C5 1.442(7) . ?
 C5 H5 0.9500 . ?
 C3 C6 1.442(6) . ?
 C6 S7 1.763(4) . ?
 S7 C8 1.733(4) . ?
 C8 C9 1.389(6) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.363(7) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.402(7) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.378(7) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.372(6) . ?
 C8 C13 1.411(5) . ?
 C6 N14 1.299(5) . ?
 C13 N14 1.404(6) . ?
 S15 C16 1.707(5) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.380(6) . ?
 C17 C18 1.468(6) . ?
 C18 H18 0.9500 . ?
 S15 C19 1.697(5) . ?
 C18 C19 1.357(7) . ?
 C19 H19 0.9500 . ?
 C17 C20 1.444(6) . ?
 C20 S21 1.764(4) . ?
 S21 C22 1.738(5) . ?
 C22 C23 1.383(6) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.403(8) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.344(8) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.426(6) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.369(7) . ?
 C22 C27 1.406(6) . ?
 C20 N28 1.273(6) . ?
 C27 N28 1.401(5) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C3 C2 S1 114.0(4) . . ?
 C4 C5 S1 107.0(3) . . ?
 C3 C2 H2 123.0 . . ?
 S1 C2 H2 123.0 . . ?
 N14 C6 C3 124.2(4) . . ?
 C5 C4 C3 114.8(4) . . ?
 C2 C3 C4 108.1(4) . . ?
 C6 C3 C4 125.4(4) . . ?
 C5 C4 H4 122.6 . . ?
 C3 C4 H4 122.6 . . ?
 C2 S1 C5 96.0(2) . . ?
 C4 C5 H5 126.5 . . ?
 S1 C5 H5 126.5 . . ?
 C2 C3 C6 126.4(4) . . ?
 C8 S7 C6 89.31(19) . . ?
 C3 C6 S7 119.8(3) . . ?
 N14 C6 S7 116.1(3) . . ?
 C9 C8 S7 129.7(3) . . ?
 C13 C8 S7 109.1(3) . . ?
 C10 C9 C8 116.8(4) . . ?
 N14 C13 C8 115.5(4) . . ?
 C12 C13 C8 119.7(4) . . ?
 C8 C9 H9 121.6 . . ?
 C10 C9 H9 121.6 . . ?
 C12 C11 C10 118.3(4) . . ?
 C11 C10 H10 118.2 . . ?
 C9 C10 H10 118.2 . . ?
 C9 C10 C11 123.6(5) . . ?
 C13 C12 C11 120.3(4) . . ?
 C12 C11 H11 120.8 . . ?
 C10 C11 H11 120.8 . . ?
 C11 C12 H12 119.9 . . ?
 C13 C12 H12 119.9 . . ?
 C9 C8 C13 121.2(4) . . ?
 C6 N14 C13 110.0(4) . . ?
 C12 C13 N14 124.7(4) . . ?
 C18 C19 S15 111.1(3) . . ?
 C17 C16 S15 111.6(3) . . ?
 C19 S15 C16 93.7(2) . . ?
 C17 C16 H16 124.2 . . ?
 S15 C16 H16 124.2 . . ?
 N28 C20 C17 125.4(4) . . ?
 C19 C18 C17 113.4(4) . . ?
 C20 C17 C18 124.0(4) . . ?
 C16 C17 C18 110.2(4) . . ?
 C19 C18 H18 123.3 . . ?
 C17 C18 H18 123.3 . . ?
 S15 C19 H19 124.5 . . ?
 C18 C19 H19 124.5 . . ?
 C16 C17 C20 125.8(4) . . ?
 C22 S21 C20 88.5(2) . . ?
 C17 C20 S21 118.4(3) . . ?
 N28 C20 S21 116.2(3) . . ?
 C23 C22 S21 129.2(4) . . ?
 C27 C22 S21 109.6(3) . . ?
 C26 C27 C22 120.0(4) . . ?
 N28 C27 C22 114.4(4) . . ?
 C25 C24 C23 129.0(5) . . ?
 C24 C23 H23 122.9 . . ?
 C22 C23 H23 122.9 . . ?
 C22 C23 C24 114.1(5) . . ?
 C23 C24 H24 115.5 . . ?
 C25 C24 H24 115.5 . . ?
 C27 C26 C25 121.7(4) . . ?
 C26 C25 H25 123.2 . . ?
 C24 C25 H25 123.2 . . ?
 C24 C25 C26 113.6(5) . . ?
 C25 C26 H26 119.1 . . ?
 C27 C26 H26 119.1 . . ?
 C20 N28 C27 111.3(4) . . ?
 C23 C22 C27 121.1(4) . . ?
 C26 C27 N28 125.6(4) . . ?

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
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 C5 S1 C2 C3 1.2(4) . . . . ?
 S1 C2 C3 C6 179.5(4) . . . . ?
 S1 C2 C3 C4 -3.4(5) . . . . ?
 C2 C3 C4 C5 4.7(6) . . . . ?
 C6 C3 C4 C5 -178.3(4) . . . . ?
 C3 C4 C5 S1 -3.8(5) . . . . ?
 C2 S1 C5 C4 1.5(4) . . . . ?
 C2 C3 C6 N14 -172.3(5) . . . . ?
 C4 C3 C6 N14 11.2(7) . . . . ?
 C2 C3 C6 S7 8.0(6) . . . . ?
 C4 C3 C6 S7 -168.5(4) . . . . ?
 N14 C6 S7 C8 -0.5(4) . . . . ?
 C3 C6 S7 C8 179.2(4) . . . . ?
 C6 S7 C8 C9 -178.7(4) . . . . ?
 C6 S7 C8 C13 1.2(3) . . . . ?
 C13 C8 C9 C10 0.8(7) . . . . ?
 S7 C8 C9 C10 -179.3(4) . . . . ?
 C8 C9 C10 C11 -0.8(8) . . . . ?
 C9 C10 C11 C12 0.4(8) . . . . ?
 C10 C11 C12 C13 0.0(8) . . . . ?
 C11 C12 C13 N14 -178.5(4) . . . . ?
 C11 C12 C13 C8 0.1(7) . . . . ?
 C9 C8 C13 C12 -0.5(7) . . . . ?
 S7 C8 C13 C12 179.6(4) . . . . ?
 C9 C8 C13 N14 178.2(4) . . . . ?
 S7 C8 C13 N14 -1.7(5) . . . . ?
 C3 C6 N14 C13 179.9(4) . . . . ?
 S7 C6 N14 C13 -0.3(5) . . . . ?
 C12 C13 N14 C6 180.0(4) . . . . ?
 C8 C13 N14 C6 1.3(5) . . . . ?
 C19 S15 C16 C17 0.8(4) . . . . ?
 S15 C16 C17 C20 178.4(3) . . . . ?
 S15 C16 C17 C18 -0.7(5) . . . . ?
 C16 C17 C18 C19 0.1(6) . . . . ?
 C20 C17 C18 C19 -178.9(4) . . . . ?
 C17 C18 C19 S15 0.5(5) . . . . ?
 C16 S15 C19 C18 -0.7(4) . . . . ?
 C16 C17 C20 N28 -167.9(5) . . . . ?
 C18 C17 C20 N28 11.0(7) . . . . ?
 C16 C17 C20 S21 12.2(6) . . . . ?
 C18 C17 C20 S21 -168.9(3) . . . . ?
 N28 C20 S21 C22 0.4(4) . . . . ?
 C17 C20 S21 C22 -179.7(3) . . . . ?
 C20 S21 C22 C23 -177.2(5) . . . . ?
 C20 S21 C22 C27 0.3(3) . . . . ?
 C27 C22 C23 C24 4.4(7) . . . . ?
 S21 C22 C23 C24 -178.3(4) . . . . ?
 C22 C23 C24 C25 -3.2(9) . . . . ?
 C23 C24 C25 C26 -1.3(9) . . . . ?
 C24 C25 C26 C27 4.9(7) . . . . ?
 C25 C26 C27 N28 178.3(4) . . . . ?
 C25 C26 C27 C22 -3.8(7) . . . . ?
 C23 C22 C27 C26 -1.2(7) . . . . ?
 S21 C22 C27 C26 -179.0(4) . . . . ?
 C23 C22 C27 N28 176.9(4) . . . . ?
 S21 C22 C27 N28 -0.9(5) . . . . ?
 C17 C20 N28 C27 179.1(4) . . . . ?
 S21 C20 N28 C27 -1.0(5) . . . . ?
 C26 C27 N28 C20 179.2(4) . . . . ?
 C22 C27 N28 C20 1.2(5) . . . . ?
loop_
    _geom_hbond_atom_site_label_d
    _geom_hbond_atom_site_label_h
    _geom_hbond_atom_site_label_a
    _geom_hbond_site_symmetry_d
    _geom_hbond_site_symmetry_h
    _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 H9 N14 1_555 1_555 4_575 0.95 2.54 3.355(6) 144 y
    C26 H26 S15 1_555 1_555 4_476 0.95 2.87 3.522(5) 126 y
    C5 H5 Cg1 1_555 1_555 2_646 0.95 2.86 3.496(5) 125 y
    C5 H5 Cg6 1_555 1_555 2_646 0.95 2.93 3.532(5) 123 y
    C11 H11 Cg3 1_555 1_555 2_756 0.95 2.90 3.670(6) 139 y
    C11 H11 Cg4 1_555 1_555 2_756 0.95 2.90 3.705(6) 143 y
    C19 H19 Cg3 1_555 1_555 2_756 0.95 2.74 3.418(6) 129 y
    C19 H19 Cg4 1_555 1_555 2_756 0.95 2.73 3.447(6) 133 y
