##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# 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 data    # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     'SHELXL-2018/3'
_journal_date_recd_electronic     2024-04-03
_journal_date_accepted     2024-04-07
_journal_name_full     'IUCrData'
_journal_year     2024
_journal_volume     9
_journal_issue      4
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HO
_journal_paper_doi     10.1107/S2414314624002992
_journal_coeditor_code     NX4001
_publ_contact_author_name     'Mamoun M. Bader'
_publ_contact_author_address
;
Alfasial University, Riyadh,
Saudi Arabia
;
_publ_contact_author_email     'mbader@alfaisal.edu'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
13-Nitrobenzo[a][1,4]benzothiazino[3,2-c]phenoxazine
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Bader, Mamoun M.' .
;
Department of Chemistry, College of Science, Alfasial University,
Riyadh, 11533
Saudi Arabia
;
    'Fiester, Cameron' .
;
Department of Chemistry, Wilkes University, Wilkes Barre, PA,
USA
;
    'Pham, Phuong-Truc T.' .
;
Department of Chemistry, Pennsylvania State University, Scranton, PA 18512
USA
;
    'Bradely, Amy' .
;
Department of Chemistry, Wilkes University, Wilkes Barre, PA,
USA
;
    'Nazzal, Amjad' .
;
Department of Physics, Wilkes University, Wilkes Barre, PA,
USA
;
_publ_section_synopsis
;
The title compound crystallizes in the non-centrosymmetric orthorhombic space
group Fdd2, with 16 molecules in the unit cell.
;
_chemical_name_systematic
;
13-Nitrobenzo[a][1,4]benzothiazino[3,2-c]phenoxazine
;
_chemical_name_common     23007z
_chemical_formula_moiety     'C22 H11 N3 O3 S'
_chemical_formula_sum     'C22 H11 N3 O3 S'
_chemical_formula_iupac     'C22 H11 N3 O3 S'
_chemical_formula_weight     397.40
_chemical_melting_point     ?
_chemical_absolute_configuration     rmad
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'F d d 2'
_space_group_name_Hall     'F 2 -2d'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, z'
    'x+1/4, -y+1/4, z+1/4'
    '-x+1/4, y+1/4, z+1/4'
    'x, y+1/2, z+1/2'
    '-x, -y+1/2, z+1/2'
    'x+1/4, -y+3/4, z+3/4'
    '-x+1/4, y+3/4, z+3/4'
    'x+1/2, y, z+1/2'
    '-x+1/2, -y, z+1/2'
    'x+3/4, -y+1/4, z+3/4'
    '-x+3/4, y+1/4, z+3/4'
    'x+1/2, y+1/2, z'
    '-x+1/2, -y+1/2, z'
    'x+3/4, -y+3/4, z+1/4'
    '-x+3/4, y+3/4, z+1/4'
_cell_length_a     6.7497(9)
_cell_length_b     52.478(7)
_cell_length_c     18.832(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     6670.5(16)
_cell_formula_units_Z     16
_cell_measurement_reflns_used     2857
_cell_measurement_theta_min     2.30
_cell_measurement_theta_max     30.01
_cell_measurement_temperature     130(2)
_exptl_crystal_description     'needle'
_exptl_crystal_colour     'brown'
_exptl_crystal_size_max     0.200
_exptl_crystal_size_mid     0.130
_exptl_crystal_size_min     0.050
_exptl_crystal_density_diffrn     1.583
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     3264
_exptl_absorpt_coefficient_mu     0.227
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_absorpt_correction_T_min     0.6809
_exptl_absorpt_correction_T_max     0.7461
_exptl_special_details     'Prof. M. Bader/C. Fiester'
_diffrn_ambient_temperature     130(2)
_diffrn_source     'micro-focus'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker PHOTON-III CPAD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     22321
_diffrn_reflns_av_R_equivalents     0.0337
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_theta_min     2.298
_diffrn_reflns_theta_max     30.491
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -74
_diffrn_reflns_limit_k_max     73
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     26
_refine_special_details     ?
_reflns_number_total     5093
_reflns_number_gt     4718
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0366
_refine_ls_R_factor_gt     0.0327
_refine_ls_wR_factor_gt     0.0841
_refine_ls_wR_factor_ref     0.0870
_refine_ls_goodness_of_fit_ref     1.029
_refine_ls_restrained_S_all     1.029
_refine_ls_number_reflns     5093
_refine_ls_number_parameters     262
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0596P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.003
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.358
_refine_diff_density_min     -0.227
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
_refine_ls_abs_structure_details
;
Flack x determined using 2109 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack     0.01(3)
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
;
APEX4 (Bruker, 2014)
;
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S1 0.51936(8) 0.77762(2) 0.36455(3) 0.02344(12) Uani d 1 . .
    O O1 0.4662(2) 0.73153(2) 0.43558(7) 0.0198(3) Uani d 1 . .
    O O2 0.3593(2) 0.64760(3) 0.32680(8) 0.0293(3) Uani d 1 . .
    O O3 0.4057(3) 0.62015(3) 0.41134(8) 0.0338(4) Uani d 1 . .
    N N1 0.5694(3) 0.82016(3) 0.48286(9) 0.0227(3) Uani d 1 . .
    N N2 0.4745(3) 0.72228(3) 0.58474(9) 0.0209(3) Uani d 1 . .
    N N3 0.3919(3) 0.64213(3) 0.38935(9) 0.0225(3) Uani d 1 . .
    C C1 0.5695(3) 0.81010(4) 0.35380(11) 0.0223(4) Uani d 1 . .
    C C2 0.5942(3) 0.81878(4) 0.28432(12) 0.0273(4) Uani d 1 . .
    H H2 0.581985 0.807310 0.245538 0.033 Uiso calc 1 . .
    C C3 0.6371(3) 0.84436(4) 0.27226(13) 0.0312(4) Uani d 1 . .
    H H3 0.655028 0.850328 0.225073 0.037 Uiso calc 1 . .
    C C4 0.6537(3) 0.86123(4) 0.32886(13) 0.0306(5) Uani d 1 . .
    H H4 0.683467 0.878653 0.320257 0.037 Uiso calc 1 . .
    C C5 0.6269(3) 0.85268(4) 0.39781(13) 0.0271(4) Uani d 1 . .
    H H5 0.637067 0.864410 0.436066 0.033 Uiso calc 1 . .
    C C6 0.5849(3) 0.82691(4) 0.41212(11) 0.0227(4) Uani d 1 . .
    C C7 0.5201(3) 0.77476(3) 0.45674(10) 0.0189(3) Uani d 1 . .
    C C8 0.4934(3) 0.75094(3) 0.48421(10) 0.0180(3) Uani d 1 . .
    C C9 0.4496(3) 0.70709(3) 0.46210(9) 0.0177(3) Uani d 1 . .
    C C10 0.4258(3) 0.68769(3) 0.41332(9) 0.0181(3) Uani d 1 . .
    H H10 0.416843 0.691018 0.363837 0.022 Uiso calc 1 . .
    C C11 0.4155(3) 0.66298(3) 0.44028(10) 0.0198(3) Uani d 1 . .
    C C12 0.4311(3) 0.65728(4) 0.51177(10) 0.0225(4) Uani d 1 . .
    H H12 0.429063 0.640118 0.527818 0.027 Uiso calc 1 . .
    C C13 0.4499(3) 0.67737(4) 0.55959(10) 0.0223(4) Uani d 1 . .
    H H13 0.457868 0.673908 0.609021 0.027 Uiso calc 1 . .
    C C14 0.4573(3) 0.70262(4) 0.53568(10) 0.0192(4) Uani d 1 . .
    C C15 0.4910(3) 0.74534(4) 0.55893(10) 0.0184(3) Uani d 1 . .
    C C16 0.5132(3) 0.76694(4) 0.60727(11) 0.0212(4) Uani d 1 . .
    C C17 0.5121(3) 0.76263(4) 0.68082(11) 0.0283(4) Uani d 1 . .
    H H17 0.492764 0.745872 0.698569 0.034 Uiso calc 1 . .
    C C18 0.5391(4) 0.78256(5) 0.72745(12) 0.0370(5) Uani d 1 . .
    H H18 0.536487 0.779604 0.777212 0.044 Uiso calc 1 . .
    C C19 0.5703(4) 0.80725(5) 0.70113(12) 0.0355(5) Uani d 1 . .
    H H19 0.591278 0.820946 0.733259 0.043 Uiso calc 1 . .
    C C20 0.5707(4) 0.81181(4) 0.62893(11) 0.0280(4) Uani d 1 . .
    H H20 0.591466 0.828616 0.611690 0.034 Uiso calc 1 . .
    C C21 0.5408(3) 0.79174(4) 0.58094(10) 0.0214(4) Uani d 1 . .
    C C22 0.5444(3) 0.79669(4) 0.50355(10) 0.0202(3) Uani d 1 . .
_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
    S1 C7 . 1.743(2) ?
    S1 C1 . 1.750(2) ?
    O1 C9 . 1.381(2) ?
    O1 C8 . 1.382(2) ?
    O2 N3 . 1.232(2) ?
    O3 N3 . 1.229(2) ?
    N1 C22 . 1.303(3) ?
    N1 C6 . 1.382(3) ?
    N2 C15 . 1.309(2) ?
    N2 C14 . 1.390(2) ?
    N3 C11 . 1.464(2) ?
    C1 C2 . 1.396(3) ?
    C1 C6 . 1.412(3) ?
    C2 C3 . 1.392(3) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.390(3) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.385(3) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.408(3) ?
    C5 H5 . 0.9500 ?
    C7 C8 . 1.365(2) ?
    C7 C22 . 1.459(3) ?
    C8 C15 . 1.437(2) ?
    C9 C10 . 1.381(2) ?
    C9 C14 . 1.407(2) ?
    C10 C11 . 1.395(2) ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.383(3) ?
    C12 C13 . 1.392(3) ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.400(3) ?
    C13 H13 . 0.9500 ?
    C15 C16 . 1.461(3) ?
    C16 C17 . 1.403(3) ?
    C16 C21 . 1.405(3) ?
    C17 C18 . 1.378(3) ?
    C17 H17 . 0.9500 ?
    C18 C19 . 1.403(4) ?
    C18 H18 . 0.9500 ?
    C19 C20 . 1.381(3) ?
    C19 H19 . 0.9500 ?
    C20 C21 . 1.403(3) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.480(3) ?
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
    C7 S1 C1 . . 101.44(9) ?
    C9 O1 C8 . . 117.11(14) ?
    C22 N1 C6 . . 122.71(17) ?
    C15 N2 C14 . . 116.53(17) ?
    O3 N3 O2 . . 123.65(18) ?
    O3 N3 C11 . . 118.20(17) ?
    O2 N3 C11 . . 118.16(17) ?
    C2 C1 C6 . . 121.09(18) ?
    C2 C1 S1 . . 116.71(16) ?
    C6 C1 S1 . . 122.20(15) ?
    C3 C2 C1 . . 119.5(2) ?
    C3 C2 H2 . . 120.2 ?
    C1 C2 H2 . . 120.2 ?
    C4 C3 C2 . . 120.4(2) ?
    C4 C3 H3 . . 119.8 ?
    C2 C3 H3 . . 119.8 ?
    C5 C4 C3 . . 120.12(19) ?
    C5 C4 H4 . . 119.9 ?
    C3 C4 H4 . . 119.9 ?
    C4 C5 C6 . . 121.1(2) ?
    C4 C5 H5 . . 119.4 ?
    C6 C5 H5 . . 119.4 ?
    N1 C6 C5 . . 116.49(18) ?
    N1 C6 C1 . . 125.70(17) ?
    C5 C6 C1 . . 117.77(19) ?
    C8 C7 C22 . . 120.54(18) ?
    C8 C7 S1 . . 117.13(14) ?
    C22 C7 S1 . . 122.32(14) ?
    C7 C8 O1 . . 116.19(16) ?
    C7 C8 C15 . . 124.04(17) ?
    O1 C8 C15 . . 119.76(16) ?
    C10 C9 O1 . . 116.98(16) ?
    C10 C9 C14 . . 122.47(16) ?
    O1 C9 C14 . . 120.55(16) ?
    C9 C10 C11 . . 116.70(16) ?
    C9 C10 H10 . . 121.6 ?
    C11 C10 H10 . . 121.6 ?
    C12 C11 C10 . . 123.48(17) ?
    C12 C11 N3 . . 118.98(16) ?
    C10 C11 N3 . . 117.52(16) ?
    C11 C12 C13 . . 118.21(18) ?
    C11 C12 H12 . . 120.9 ?
    C13 C12 H12 . . 120.9 ?
    C12 C13 C14 . . 120.79(18) ?
    C12 C13 H13 . . 119.6 ?
    C14 C13 H13 . . 119.6 ?
    N2 C14 C13 . . 119.46(17) ?
    N2 C14 C9 . . 122.28(17) ?
    C13 C14 C9 . . 118.26(17) ?
    N2 C15 C8 . . 123.61(17) ?
    N2 C15 C16 . . 119.62(18) ?
    C8 C15 C16 . . 116.75(17) ?
    C17 C16 C21 . . 119.87(19) ?
    C17 C16 C15 . . 119.31(19) ?
    C21 C16 C15 . . 120.80(18) ?
    C18 C17 C16 . . 120.4(2) ?
    C18 C17 H17 . . 119.8 ?
    C16 C17 H17 . . 119.8 ?
    C17 C18 C19 . . 119.7(2) ?
    C17 C18 H18 . . 120.1 ?
    C19 C18 H18 . . 120.1 ?
    C20 C19 C18 . . 120.6(2) ?
    C20 C19 H19 . . 119.7 ?
    C18 C19 H19 . . 119.7 ?
    C19 C20 C21 . . 120.3(2) ?
    C19 C20 H20 . . 119.9 ?
    C21 C20 H20 . . 119.9 ?
    C20 C21 C16 . . 119.16(19) ?
    C20 C21 C22 . . 120.02(19) ?
    C16 C21 C22 . . 120.79(17) ?
    N1 C22 C7 . . 125.41(18) ?
    N1 C22 C21 . . 117.54(18) ?
    C7 C22 C21 . . 117.06(17) ?
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 S1 C1 C2 . . . . 175.38(16) ?
    C7 S1 C1 C6 . . . . -4.46(19) ?
    C6 C1 C2 C3 . . . . 0.7(3) ?
    S1 C1 C2 C3 . . . . -179.14(16) ?
    C1 C2 C3 C4 . . . . -0.5(3) ?
    C2 C3 C4 C5 . . . . -0.2(3) ?
    C3 C4 C5 C6 . . . . 0.7(3) ?
    C22 N1 C6 C5 . . . . -175.21(19) ?
    C22 N1 C6 C1 . . . . 2.4(3) ?
    C4 C5 C6 N1 . . . . 177.30(19) ?
    C4 C5 C6 C1 . . . . -0.5(3) ?
    C2 C1 C6 N1 . . . . -177.8(2) ?
    S1 C1 C6 N1 . . . . 2.0(3) ?
    C2 C1 C6 C5 . . . . -0.2(3) ?
    S1 C1 C6 C5 . . . . 179.61(15) ?
    C1 S1 C7 C8 . . . . -177.22(15) ?
    C1 S1 C7 C22 . . . . 3.86(19) ?
    C22 C7 C8 O1 . . . . 178.25(16) ?
    S1 C7 C8 O1 . . . . -0.7(2) ?
    C22 C7 C8 C15 . . . . -1.4(3) ?
    S1 C7 C8 C15 . . . . 179.71(16) ?
    C9 O1 C8 C7 . . . . 176.59(17) ?
    C9 O1 C8 C15 . . . . -3.8(2) ?
    C8 O1 C9 C10 . . . . -178.95(17) ?
    C8 O1 C9 C14 . . . . 1.0(2) ?
    O1 C9 C10 C11 . . . . 178.00(16) ?
    C14 C9 C10 C11 . . . . -1.9(3) ?
    C9 C10 C11 C12 . . . . -1.1(3) ?
    C9 C10 C11 N3 . . . . -179.50(16) ?
    O3 N3 C11 C12 . . . . -6.8(3) ?
    O2 N3 C11 C12 . . . . 173.20(19) ?
    O3 N3 C11 C10 . . . . 171.68(18) ?
    O2 N3 C11 C10 . . . . -8.3(3) ?
    C10 C11 C12 C13 . . . . 2.7(3) ?
    N3 C11 C12 C13 . . . . -178.88(18) ?
    C11 C12 C13 C14 . . . . -1.4(3) ?
    C15 N2 C14 C13 . . . . 176.55(18) ?
    C15 N2 C14 C9 . . . . -2.6(3) ?
    C12 C13 C14 N2 . . . . 179.45(19) ?
    C12 C13 C14 C9 . . . . -1.4(3) ?
    C10 C9 C14 N2 . . . . -177.73(18) ?
    O1 C9 C14 N2 . . . . 2.4(3) ?
    C10 C9 C14 C13 . . . . 3.1(3) ?
    O1 C9 C14 C13 . . . . -176.79(17) ?
    C14 N2 C15 C8 . . . . -0.4(3) ?
    C14 N2 C15 C16 . . . . -178.93(16) ?
    C7 C8 C15 N2 . . . . -176.72(19) ?
    O1 C8 C15 N2 . . . . 3.7(3) ?
    C7 C8 C15 C16 . . . . 1.9(3) ?
    O1 C8 C15 C16 . . . . -177.73(16) ?
    N2 C15 C16 C17 . . . . -1.3(3) ?
    C8 C15 C16 C17 . . . . -179.96(19) ?
    N2 C15 C16 C21 . . . . 176.93(18) ?
    C8 C15 C16 C21 . . . . -1.7(3) ?
    C21 C16 C17 C18 . . . . -0.3(3) ?
    C15 C16 C17 C18 . . . . 177.9(2) ?
    C16 C17 C18 C19 . . . . -0.8(4) ?
    C17 C18 C19 C20 . . . . 1.2(4) ?
    C18 C19 C20 C21 . . . . -0.3(4) ?
    C19 C20 C21 C16 . . . . -0.9(3) ?
    C19 C20 C21 C22 . . . . -179.1(2) ?
    C17 C16 C21 C20 . . . . 1.2(3) ?
    C15 C16 C21 C20 . . . . -177.03(19) ?
    C17 C16 C21 C22 . . . . 179.4(2) ?
    C15 C16 C21 C22 . . . . 1.1(3) ?
    C6 N1 C22 C7 . . . . -3.1(3) ?
    C6 N1 C22 C21 . . . . 176.77(18) ?
    C8 C7 C22 N1 . . . . -179.49(19) ?
    S1 C7 C22 N1 . . . . -0.6(3) ?
    C8 C7 C22 C21 . . . . 0.6(3) ?
    S1 C7 C22 C21 . . . . 179.50(15) ?
    C20 C21 C22 N1 . . . . -2.3(3) ?
    C16 C21 C22 N1 . . . . 179.57(18) ?
    C20 C21 C22 C7 . . . . 177.60(19) ?
    C16 C21 C22 C7 . . . . -0.5(3) ?
_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.
;
_shelx_estimated_absorpt_T_min     0.956
_shelx_estimated_absorpt_T_max     0.989
