##############################################################################
#                                                                            #
# 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_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2012-06-19
_journal_date_accepted     2012-06-27
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      8
_journal_page_first     o2349
_journal_page_last     o2349
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536812029297
_journal_coeditor_code     RZ2780
_publ_contact_author_name     'Yousuf, S. '
_publ_contact_author_address
;
      H.E.J. Research Institute of Chemistry,
      International Cenetr for Chemical and Biological Sciences,
      University of Karachi,
      Karachi 75270, Pakistan
;
_publ_contact_author_email     'dr.sammer.yousuf@gmail.com'
_publ_contact_author_fax     '+92-21 34819018-9'
_publ_contact_author_phone     '+92-21 34824924'
_publ_section_title
;\
2-[3-(1,3-Benzothiazol-2-yl)-2,2-dimethylpropyl]-2-methyl-2,3-dihydro-1,3-\
benzothiazole
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Sammer Yousuf' ?
;     H.E.J. Research Institute of Chemistry,
      International Center for Chemical and Biological Sciences,
      University of Karachi,
      Karachi 75270, Pakistan
;
    'Hina Siddiqui' ?
;     H.E.J. Research Institute of Chemistry,
      International Center for Chemical and Biological Sciences,
      University of Karachi,
      Karachi 75270, Pakistan
;
    'Rabia Farooq' ?
;     H.E.J. Research Institute of Chemistry,
      International Center for Chemical and Biological Sciences,
      University of Karachi,
      Karachi 75270, Pakistan
;
    'M. Iqbal Choudhary' ?
;     H.E.J. Research Institute of Chemistry,
      International Center for Chemical and Biological Sciences,
      University of Karachi,
      Karachi 75270, Pakistan
      Department of Biochemistry, Faculty of Sciences,
      King Abdulaziz University, Jeddah 21589, Saudi Arabia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
2-[3-(1,3-Benzothiazol-2-yl)-2,2-dimethylpropyl]-2-methyl-2,3-dihydro-
1,3-benzothiazole
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H22 N2 S2'
_chemical_formula_sum     'C20 H22 N2 S2'
_chemical_formula_iupac     'C20 H22 N2 S2'
_chemical_formula_weight     354.52
_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     9.8472(8)
_cell_length_b     9.9039(8)
_cell_length_c     11.7974(9)
_cell_angle_alpha     88.490(2)
_cell_angle_beta     67.006(2)
_cell_angle_gamma     60.764(2)
_cell_volume     904.64(12)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2480
_cell_measurement_theta_min     1.92
_cell_measurement_theta_max     25.50
_cell_measurement_temperature     273(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.49
_exptl_crystal_size_mid     0.13
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.301
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     376
_exptl_absorpt_coefficient_mu     0.298
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.868
_exptl_absorpt_correction_T_max     0.985
_exptl_special_details
;
;
_diffrn_ambient_temperature     273(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 area-detector
;
_diffrn_measurement_method     'ω scan'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10184
_diffrn_reflns_av_R_equivalents     0.0297
_diffrn_reflns_av_sigmaI/netI     0.0326
_diffrn_reflns_theta_min     1.92
_diffrn_reflns_theta_max     25.50
_diffrn_reflns_theta_full     25.50
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     ?
_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     3354
_reflns_number_gt     2667
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0563
_refine_ls_R_factor_gt     0.0419
_refine_ls_wR_factor_gt     0.1015
_refine_ls_wR_factor_ref     0.1127
_refine_ls_goodness_of_fit_ref     0.907
_refine_ls_restrained_S_all     1.062
_refine_ls_number_reflns     3354
_refine_ls_number_parameters     224
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0642P)²+0.3605P] 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     0.386
_refine_diff_density_min     -0.155
_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     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) 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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S1 0.32354(9) 0.83415(8) 0.06044(6) 0.0508(2) Uani d . 1 1 . .
    S S2 0.60463(8) 0.61184(7) 0.35113(6) 0.0445(2) Uani d . 1 1 . .
    N N1 0.0246(3) 0.9353(3) 0.2519(2) 0.0436(5) Uani d . 1 1 . .
    N N2 0.3465(2) 0.8013(2) 0.55742(18) 0.0379(5) Uani d . 1 1 . .
    C C1 0.0589(3) 0.8023(3) 0.1830(2) 0.0385(6) Uani d . 1 1 . .
    C C2 -0.0418(3) 0.7350(3) 0.2115(2) 0.0501(7) Uani d . 1 1 . .
    H H2B -0.1497 0.7839 0.2801 0.060 Uiso calc R 1 1 . .
    C C3 0.0203(4) 0.5937(4) 0.1367(3) 0.0580(8) Uani d . 1 1 . .
    H H3A -0.0469 0.5479 0.1558 0.070 Uiso calc R 1 1 . .
    C C4 0.1790(4) 0.5200(4) 0.0346(3) 0.0558(7) Uani d . 1 1 . .
    H H4A 0.2189 0.4245 -0.0138 0.067 Uiso calc R 1 1 . .
    C C5 0.2793(3) 0.5872(3) 0.0039(2) 0.0460(6) Uani d . 1 1 . .
    H H5A 0.3863 0.5382 -0.0657 0.055 Uiso calc R 1 1 . .
    C C6 0.2192(3) 0.7280(3) 0.0774(2) 0.0386(6) Uani d . 1 1 . .
    C C7 0.1258(3) 1.0049(3) 0.1824(2) 0.0428(6) Uani d . 1 1 . .
    C C8 0.1569(3) 1.0844(3) 0.2717(2) 0.0421(6) Uani d D 1 1 . .
    H H8A 0.0463 1.1468 0.3440 0.051 Uiso calc RD 1 1 . .
    H H8C 0.1845 1.1590 0.2293 0.051 Uiso calc RD 1 1 . .
    C C9 0.2906(3) 0.9950(3) 0.3245(2) 0.0375(6) Uani d . 1 1 . .
    C C10 0.2804(3) 0.8512(3) 0.3731(2) 0.0383(6) Uani d . 1 1 . .
    H H10A 0.1617 0.8876 0.4310 0.046 Uiso calc R 1 1 . .
    H H10B 0.3125 0.7766 0.3024 0.046 Uiso calc R 1 1 . .
    C C11 0.3927(3) 0.7671(3) 0.4378(2) 0.0348(5) Uani d . 1 1 . .
    C C12 0.4823(3) 0.7044(3) 0.5878(2) 0.0363(5) Uani d . 1 1 . .
    C C13 0.4762(3) 0.7113(3) 0.7076(2) 0.0469(6) Uani d . 1 1 . .
    H H13A 0.3756 0.7846 0.7761 0.056 Uiso calc R 1 1 . .
    C C14 0.6216(4) 0.6076(3) 0.7226(3) 0.0532(7) Uani d . 1 1 . .
    H H14A 0.6184 0.6107 0.8024 0.064 Uiso calc R 1 1 . .
    C C15 0.7724(4) 0.4990(3) 0.6216(3) 0.0554(7) Uani d . 1 1 . .
    H H15A 0.8689 0.4303 0.6345 0.067 Uiso calc R 1 1 . .
    C C16 0.7823(3) 0.4906(3) 0.5024(3) 0.0502(7) Uani d . 1 1 . .
    H H16A 0.8843 0.4181 0.4344 0.060 Uiso calc R 1 1 . .
    C C17 0.6351(3) 0.5939(3) 0.4866(2) 0.0381(6) Uani d . 1 1 . .
    C C18 0.0321(4) 1.1296(4) 0.1175(3) 0.0687(9) Uani d . 1 1 . .
    H H18A -0.0691 1.2194 0.1799 0.103 Uiso calc R 1 1 . .
    H H18B -0.0010 1.0853 0.0691 0.103 Uiso calc R 1 1 . .
    H H18C 0.1077 1.1621 0.0628 0.103 Uiso calc R 1 1 . .
    C C19 0.2421(4) 1.1127(3) 0.4357(3) 0.0502(7) Uani d . 1 1 . .
    H H19A 0.2371 1.2064 0.4081 0.075 Uiso calc R 1 1 . .
    H H19B 0.3275 1.0654 0.4676 0.075 Uiso calc R 1 1 . .
    H H19C 0.1315 1.1399 0.5009 0.075 Uiso calc R 1 1 . .
    C C20 0.4729(3) 0.9444(3) 0.2260(3) 0.0509(7) Uani d . 1 1 . .
    H H20A 0.4713 1.0324 0.1890 0.076 Uiso calc R 1 1 . .
    H H20B 0.5120 0.8594 0.1617 0.076 Uiso calc R 1 1 . .
    H H20C 0.5497 0.9098 0.2656 0.076 Uiso calc R 1 1 . .
    H H1N2 -0.074(4) 0.996(3) 0.297(2) 0.041(7) Uiso d . 1 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
    S1 C6 . 1.756(3) ?
    S1 C7 . 1.856(2) ?
    S2 C17 . 1.728(3) ?
    S2 C11 . 1.746(2) ?
    N1 C1 . 1.384(3) ?
    N1 C7 . 1.464(3) ?
    N1 H1N2 . 0.79(3) ?
    N2 C11 . 1.299(3) ?
    N2 C12 . 1.392(3) ?
    C1 C2 . 1.384(4) ?
    C1 C6 . 1.400(3) ?
    C2 C3 . 1.385(4) ?
    C2 H2B . 0.9300 ?
    C3 C4 . 1.374(4) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.378(4) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.380(3) ?
    C5 H5A . 0.9300 ?
    C7 C18 . 1.534(4) ?
    C7 C8 . 1.534(3) ?
    C8 C9 . 1.542(3) ?
    C8 H8A . 0.9700 ?
    C8 H8C . 0.9700 ?
    C9 C20 . 1.532(3) ?
    C9 C19 . 1.535(3) ?
    C9 C10 . 1.555(3) ?
    C10 C11 . 1.491(3) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C12 C13 . 1.394(3) ?
    C12 C17 . 1.394(3) ?
    C13 C14 . 1.374(4) ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.381(4) ?
    C14 H14A . 0.9300 ?
    C15 C16 . 1.372(4) ?
    C15 H15A . 0.9300 ?
    C16 C17 . 1.391(4) ?
    C16 H16A . 0.9300 ?
    C18 H18A . 0.9600 ?
    C18 H18B . 0.9600 ?
    C18 H18C . 0.9600 ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9600 ?
    C19 H19C . 0.9600 ?
    C20 H20A . 0.9600 ?
    C20 H20B . 0.9600 ?
    C20 H20C . 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
    C6 S1 C7 . . 91.74(12) ?
    C17 S2 C11 . . 89.66(11) ?
    C1 N1 C7 . . 114.6(2) ?
    C1 N1 H1N2 . . 115.9(19) ?
    C7 N1 H1N2 . . 115.8(19) ?
    C11 N2 C12 . . 111.0(2) ?
    C2 C1 N1 . . 127.2(2) ?
    C2 C1 C6 . . 119.2(2) ?
    N1 C1 C6 . . 113.5(2) ?
    C1 C2 C3 . . 119.2(2) ?
    C1 C2 H2B . . 120.4 ?
    C3 C2 H2B . . 120.4 ?
    C4 C3 C2 . . 121.3(3) ?
    C4 C3 H3A . . 119.4 ?
    C2 C3 H3A . . 119.4 ?
    C3 C4 C5 . . 120.2(3) ?
    C3 C4 H4A . . 119.9 ?
    C5 C4 H4A . . 119.9 ?
    C4 C5 C6 . . 119.2(2) ?
    C4 C5 H5A . . 120.4 ?
    C6 C5 H5A . . 120.4 ?
    C5 C6 C1 . . 120.9(2) ?
    C5 C6 S1 . . 128.0(2) ?
    C1 C6 S1 . . 111.07(18) ?
    N1 C7 C18 . . 111.0(2) ?
    N1 C7 C8 . . 110.4(2) ?
    C18 C7 C8 . . 108.3(2) ?
    N1 C7 S1 . . 103.03(17) ?
    C18 C7 S1 . . 108.93(19) ?
    C8 C7 S1 . . 115.00(18) ?
    C7 C8 C9 . . 124.5(2) ?
    C7 C8 H8A . . 106.2 ?
    C9 C8 H8A . . 106.2 ?
    C7 C8 H8C . . 106.2 ?
    C9 C8 H8C . . 106.2 ?
    H8A C8 H8C . . 106.4 ?
    C20 C9 C19 . . 108.4(2) ?
    C20 C9 C8 . . 110.9(2) ?
    C19 C9 C8 . . 106.2(2) ?
    C20 C9 C10 . . 111.5(2) ?
    C19 C9 C10 . . 109.0(2) ?
    C8 C9 C10 . . 110.70(19) ?
    C11 C10 C9 . . 114.51(19) ?
    C11 C10 H10A . . 108.6 ?
    C9 C10 H10A . . 108.6 ?
    C11 C10 H10B . . 108.6 ?
    C9 C10 H10B . . 108.6 ?
    H10A C10 H10B . . 107.6 ?
    N2 C11 C10 . . 125.0(2) ?
    N2 C11 S2 . . 115.04(18) ?
    C10 C11 S2 . . 119.97(18) ?
    N2 C12 C13 . . 125.6(2) ?
    N2 C12 C17 . . 115.1(2) ?
    C13 C12 C17 . . 119.4(2) ?
    C14 C13 C12 . . 118.8(3) ?
    C14 C13 H13A . . 120.6 ?
    C12 C13 H13A . . 120.6 ?
    C13 C14 C15 . . 121.3(3) ?
    C13 C14 H14A . . 119.3 ?
    C15 C14 H14A . . 119.3 ?
    C16 C15 C14 . . 121.1(3) ?
    C16 C15 H15A . . 119.4 ?
    C14 C15 H15A . . 119.4 ?
    C15 C16 C17 . . 117.9(3) ?
    C15 C16 H16A . . 121.0 ?
    C17 C16 H16A . . 121.0 ?
    C16 C17 C12 . . 121.5(2) ?
    C16 C17 S2 . . 129.3(2) ?
    C12 C17 S2 . . 109.22(18) ?
    C7 C18 H18A . . 109.5 ?
    C7 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C7 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C9 C19 H19A . . 109.5 ?
    C9 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C9 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    C9 C20 H20A . . 109.5 ?
    C9 C20 H20B . . 109.5 ?
    H20A C20 H20B . . 109.5 ?
    C9 C20 H20C . . 109.5 ?
    H20A C20 H20C . . 109.5 ?
    H20B C20 H20C . . 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
    C7 N1 C1 C2 . . . . -163.1(2) ?
    C7 N1 C1 C6 . . . . 20.5(3) ?
    N1 C1 C2 C3 . . . . -174.7(2) ?
    C6 C1 C2 C3 . . . . 1.5(4) ?
    C1 C2 C3 C4 . . . . -0.3(4) ?
    C2 C3 C4 C5 . . . . -0.8(4) ?
    C3 C4 C5 C6 . . . . 0.7(4) ?
    C4 C5 C6 C1 . . . . 0.5(4) ?
    C4 C5 C6 S1 . . . . 178.4(2) ?
    C2 C1 C6 C5 . . . . -1.6(4) ?
    N1 C1 C6 C5 . . . . 175.1(2) ?
    C2 C1 C6 S1 . . . . -179.83(19) ?
    N1 C1 C6 S1 . . . . -3.1(3) ?
    C7 S1 C6 C5 . . . . 171.4(2) ?
    C7 S1 C6 C1 . . . . -10.53(19) ?
    C1 N1 C7 C18 . . . . 90.3(3) ?
    C1 N1 C7 C8 . . . . -149.5(2) ?
    C1 N1 C7 S1 . . . . -26.2(2) ?
    C6 S1 C7 N1 . . . . 19.83(17) ?
    C6 S1 C7 C18 . . . . -98.1(2) ?
    C6 S1 C7 C8 . . . . 140.07(19) ?
    N1 C7 C8 C9 . . . . 77.0(3) ?
    C18 C7 C8 C9 . . . . -161.2(2) ?
    S1 C7 C8 C9 . . . . -39.1(3) ?
    C7 C8 C9 C20 . . . . 78.3(3) ?
    C7 C8 C9 C19 . . . . -164.2(2) ?
    C7 C8 C9 C10 . . . . -46.0(3) ?
    C20 C9 C10 C11 . . . . 61.9(3) ?
    C19 C9 C10 C11 . . . . -57.7(3) ?
    C8 C9 C10 C11 . . . . -174.1(2) ?
    C12 N2 C11 C10 . . . . -178.0(2) ?
    C12 N2 C11 S2 . . . . 0.9(3) ?
    C9 C10 C11 N2 . . . . 89.5(3) ?
    C9 C10 C11 S2 . . . . -89.4(2) ?
    C17 S2 C11 N2 . . . . -1.15(19) ?
    C17 S2 C11 C10 . . . . 177.85(19) ?
    C11 N2 C12 C13 . . . . 179.4(2) ?
    C11 N2 C12 C17 . . . . -0.1(3) ?
    N2 C12 C13 C14 . . . . -179.8(2) ?
    C17 C12 C13 C14 . . . . -0.4(4) ?
    C12 C13 C14 C15 . . . . 0.6(4) ?
    C13 C14 C15 C16 . . . . 0.0(4) ?
    C14 C15 C16 C17 . . . . -0.7(4) ?
    C15 C16 C17 C12 . . . . 0.9(4) ?
    C15 C16 C17 S2 . . . . -179.3(2) ?
    N2 C12 C17 C16 . . . . 179.1(2) ?
    C13 C12 C17 C16 . . . . -0.4(4) ?
    N2 C12 C17 S2 . . . . -0.8(3) ?
    C13 C12 C17 S2 . . . . 179.76(19) ?
    C11 S2 C17 C16 . . . . -178.8(3) ?
    C11 S2 C17 C12 . . . . 1.02(18) ?
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
    N1 H1N2 N2 2_576 0.79(3) 2.35(3) 3.130(3) 170(4) yes
    C10 H10B S1 . 0.9700 2.8700 3.543(2) 128.00 yes
    C20 H20B S1 . 0.9600 2.6700 3.331(4) 126.00 yes
