##############################################################################
#                                                                            #
# 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     SHELXL-97
_journal_date_recd_electronic     2014-02-06
_journal_date_accepted     2014-03-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2014
_journal_volume     70
_journal_issue      4
_journal_page_first     o424
_journal_page_last     o425
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536814005133
_journal_coeditor_code     RK2423
_publ_contact_author_name     'K. Sethusankar'
_publ_contact_author_address
;
   Department of Physics
   RKM Vivekananda College (Autonomous)
   Chennai 600 004
   India
;
_publ_contact_author_email     'ksethusankar@yahoo.co.in'
_publ_contact_author_fax     '044 091 2499 3057'
_publ_contact_author_phone     '044 091 24484170'
_publ_section_title
;\
2-(4,5-Dimethoxy-2-nitrophenyl)-4-methoxy-9-phenylsulfonyl-9H-carbazole-\
3-carbaldehyde
;
loop_
    _publ_author_name
    _publ_author_address
    'P. Narayanan'
;  Department of Physics
   RKM Vivekananda College (Autonomous)
   Chennai 600 004
   India
;
    'K. Sethusankar'
;  Department of Physics
   RKM Vivekananda College (Autonomous)
   Chennai 600 004
   India
;
    'Velu Saravanan'
;  Department of Organic Chemistry
   University of Madras
   Maraimalai campus
   Chennai 600 025
   India
;
    'Arasambattu K. Mohanakrishnan'
;  Department of Organic Chemistry
   University of Madras
   Maraimalai campus
   Chennai 600 025
   India
;
data_I
_database_code_depnum_ccdc_archive 'CCDC 990378'
_audit_creation_method     'SHELXL97'
_chemical_name_systematic
;\
2-(4,5-Dimethoxy-2-nitrophenyl)-4-methoxy-9-phenylsulfonyl-9H-\
carbazole-3-carbaldehyde
;
_chemical_name_common     ?
_chemical_formula_moiety     'C28 H22 N2 O8 S'
_chemical_formula_sum     'C28 H22 N2 O8 S'
_chemical_formula_iupac     'C28 H22 N2 O8 S'
_chemical_formula_weight     546.55
_chemical_melting_point_gt     471
_chemical_melting_point_lt     473
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P c a 21'
_symmetry_space_group_name_Hall     'P 2c -2ac'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    'x+1/2, -y, z'
    '-x+1/2, y, z+1/2'
_cell_length_a     8.3976(6)
_cell_length_b     13.7584(9)
_cell_length_c     21.7971(12)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2518.4(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4047
_cell_measurement_theta_min     2.38
_cell_measurement_theta_max     29.86
_cell_measurement_temperature     295(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.441
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1136
_exptl_absorpt_coefficient_mu     0.185
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2008)'
_exptl_absorpt_correction_T_min     0.949
_exptl_absorpt_correction_T_max     0.971
_exptl_special_details     ?
_diffrn_ambient_temperature     295(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 APEX--II CCD'
_diffrn_measurement_method     'ω-- & φ--scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     16717
_diffrn_reflns_av_R_equivalents     0.0304
_diffrn_reflns_av_sigmaI/netI     0.0362
_diffrn_reflns_theta_min     2.38
_diffrn_reflns_theta_max     29.86
_diffrn_reflns_theta_full     29.86
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     30
_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     5538
_reflns_number_gt     4047
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0666
_refine_ls_R_factor_gt     0.0427
_refine_ls_wR_factor_gt     0.1018
_refine_ls_wR_factor_ref     0.1146
_refine_ls_goodness_of_fit_ref     1.012
_refine_ls_restrained_S_all     1.012
_refine_ls_number_reflns     5538
_refine_ls_number_parameters     355
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0590P)²+0.2808P] 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     0.372
_refine_diff_density_min     -0.351
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983)'
_refine_ls_abs_structure_Flack     0.02(8)
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, 2008)'
_computing_cell_refinement     'APEX2 (Bruker, 2008)'
_computing_data_reduction     'SAINT (Bruker, 2008)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
ORTEP--3 (Farrugia, 2012) & Mercury (Macrae et al.,
2008)
;
_computing_publication_material
               'SHELXL97 (Sheldrick, 2008) & 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
    C C1 0.8650(3) 0.1054(2) 0.40810(13) 0.0448(6) Uani d . 1 1 . .
    C C2 0.9302(4) 0.0894(3) 0.35094(14) 0.0615(8) Uani d . 1 1 . .
    H H2 0.9377 0.1391 0.3221 0.074 Uiso calc R 1 1 . .
    C C3 0.9838(4) -0.0031(3) 0.33812(16) 0.0708(10) Uani d . 1 1 . .
    H H3 1.0298 -0.0156 0.3001 0.085 Uiso calc R 1 1 . .
    C C4 0.9712(4) -0.0772(3) 0.37992(15) 0.0598(8) Uani d . 1 1 . .
    H H4 1.0067 -0.1391 0.3694 0.072 Uiso calc R 1 1 . .
    C C5 0.9070(3) -0.0617(2) 0.43698(14) 0.0511(7) Uani d . 1 1 . .
    H H5 0.8994 -0.1121 0.4652 0.061 Uiso calc R 1 1 . .
    C C6 0.8536(3) 0.0312(2) 0.45165(12) 0.0396(6) Uani d . 1 1 . .
    C C7 0.7830(3) 0.07281(18) 0.50642(12) 0.0366(5) Uani d . 1 1 . .
    C C8 0.7490(3) 0.03425(17) 0.56383(12) 0.0371(5) Uani d . 1 1 . .
    C C9 0.6929(3) 0.09573(19) 0.61001(12) 0.0434(6) Uani d . 1 1 . .
    C C10 0.6676(3) 0.19546(18) 0.59770(12) 0.0382(5) Uani d . 1 1 . .
    C C11 0.6948(3) 0.23323(19) 0.53996(12) 0.0391(6) Uani d . 1 1 . .
    H H11 0.6732 0.2981 0.5313 0.047 Uiso calc R 1 1 . .
    C C12 0.7553(3) 0.17175(18) 0.49529(11) 0.0365(5) Uani d . 1 1 . .
    C C13 0.6053(3) 0.26215(18) 0.64630(12) 0.0387(5) Uani d . 1 1 . .
    C C14 0.4585(3) 0.24500(19) 0.67360(12) 0.0419(6) Uani d . 1 1 . .
    H H14 0.4016 0.1895 0.6630 0.050 Uiso calc R 1 1 . .
    C C15 0.3949(3) 0.30877(18) 0.71640(13) 0.0417(6) Uani d . 1 1 . .
    C C16 0.4779(3) 0.39378(19) 0.73222(11) 0.0393(5) Uani d . 1 1 . .
    C C17 0.6221(3) 0.41252(19) 0.70510(12) 0.0408(6) Uani d . 1 1 . .
    H H17 0.6778 0.4690 0.7146 0.049 Uiso calc R 1 1 . .
    C C18 0.6841(3) 0.34688(19) 0.66353(12) 0.0401(6) Uani d . 1 1 . .
    C C19 1.0216(3) 0.3359(2) 0.43564(14) 0.0496(7) Uani d . 1 1 . .
    C C20 1.1564(4) 0.3137(2) 0.4026(2) 0.0661(9) Uani d . 1 1 . .
    H H20 1.1486 0.2835 0.3646 0.079 Uiso calc R 1 1 . .
    C C21 1.3031(4) 0.3368(3) 0.4268(2) 0.0798(12) Uani d . 1 1 . .
    H H21 1.3949 0.3226 0.4047 0.096 Uiso calc R 1 1 . .
    C C22 1.3149(4) 0.3804(3) 0.4830(2) 0.0792(12) Uani d . 1 1 . .
    H H22 1.4146 0.3946 0.4993 0.095 Uiso calc R 1 1 . .
    C C23 1.1808(5) 0.4032(3) 0.5151(2) 0.0798(11) Uani d . 1 1 . .
    H H23 1.1896 0.4341 0.5529 0.096 Uiso calc R 1 1 . .
    C C24 1.0324(4) 0.3809(2) 0.49226(17) 0.0599(8) Uani d . 1 1 . .
    H H24 0.9410 0.3957 0.5145 0.072 Uiso calc R 1 1 . .
    C C25 0.6625(4) -0.1291(2) 0.55932(18) 0.0603(8) Uani d . 1 1 . .
    H H25A 0.6311 -0.1181 0.5176 0.090 Uiso calc R 1 1 . .
    H H25B 0.5721 -0.1210 0.5858 0.090 Uiso calc R 1 1 . .
    H H25C 0.7031 -0.1940 0.5634 0.090 Uiso calc R 1 1 . .
    C C26 0.6670(6) 0.0594(3) 0.67271(17) 0.0833(12) Uani d U 1 1 . .
    H H26 0.7082 0.0952 0.7052 0.100 Uiso calc R 1 1 . .
    C C27 0.1723(4) 0.2068(2) 0.73733(17) 0.0636(9) Uani d . 1 1 . .
    H H27A 0.2407 0.1538 0.7485 0.095 Uiso calc R 1 1 . .
    H H27B 0.1418 0.2005 0.6951 0.095 Uiso calc R 1 1 . .
    H H27C 0.0788 0.2058 0.7627 0.095 Uiso calc R 1 1 . .
    C C28 0.4937(4) 0.5310(2) 0.79770(17) 0.0663(9) Uani d . 1 1 . .
    H H28A 0.5144 0.5765 0.7653 0.099 Uiso calc R 1 1 . .
    H H28B 0.5928 0.5081 0.8142 0.099 Uiso calc R 1 1 . .
    H H28C 0.4335 0.5623 0.8295 0.099 Uiso calc R 1 1 . .
    N N1 0.8002(3) 0.19235(16) 0.43400(11) 0.0443(5) Uani d . 1 1 . .
    N N2 0.8427(3) 0.3687(2) 0.63994(11) 0.0508(6) Uani d . 1 1 . .
    O O1 0.8401(3) 0.2956(2) 0.34239(11) 0.0744(7) Uani d . 1 1 . .
    O O2 0.7169(2) 0.36484(15) 0.43482(11) 0.0597(5) Uani d . 1 1 . .
    O O3 0.9392(3) 0.30255(18) 0.63549(13) 0.0732(7) Uani d . 1 1 . .
    O O4 0.8724(3) 0.45314(18) 0.62628(12) 0.0744(7) Uani d . 1 1 . .
    O O5 0.7846(2) -0.06046(13) 0.57617(9) 0.0473(5) Uani d . 1 1 . .
    O O6 0.2548(3) 0.29660(14) 0.74591(10) 0.0550(5) Uani d . 1 1 . .
    O O7 0.4055(2) 0.45109(14) 0.77418(9) 0.0497(5) Uani d . 1 1 . .
    O O8 0.5939(8) -0.0159(2) 0.68447(18) 0.168(2) Uani d U 1 1 . .
    S S1 0.83364(8) 0.30432(5) 0.40724(4) 0.05068(19) Uani d . 1 1 . .
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix. The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry. An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'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
    C1 C2 . 1.379(4) ?
    C1 C6 . 1.398(4) ?
    C1 N1 . 1.430(3) ?
    C2 C3 . 1.379(5) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.371(5) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.372(4) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.391(4) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.451(3) ?
    C7 C8 . 1.389(4) ?
    C7 C12 . 1.402(3) ?
    C8 O5 . 1.364(3) ?
    C8 C9 . 1.397(4) ?
    C9 C10 . 1.414(3) ?
    C9 C26 . 1.471(4) ?
    C10 C11 . 1.381(4) ?
    C10 C13 . 1.496(4) ?
    C11 C12 . 1.386(4) ?
    C11 H11 . 0.9300 ?
    C12 N1 . 1.417(3) ?
    C13 C14 . 1.388(4) ?
    C13 C18 . 1.392(4) ?
    C14 C15 . 1.388(4) ?
    C14 H14 . 0.9300 ?
    C15 O6 . 1.351(3) ?
    C15 C16 . 1.404(4) ?
    C16 O7 . 1.352(3) ?
    C16 C17 . 1.372(4) ?
    C17 C18 . 1.381(4) ?
    C17 H17 . 0.9300 ?
    C18 N2 . 1.459(4) ?
    C19 C20 . 1.376(4) ?
    C19 C24 . 1.383(5) ?
    C19 S1 . 1.751(3) ?
    C20 C21 . 1.377(5) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.368(7) ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.363(6) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.377(5) ?
    C23 H23 . 0.9300 ?
    C24 H24 . 0.9300 ?
    C25 O5 . 1.442(4) ?
    C25 H25A . 0.9600 ?
    C25 H25B . 0.9600 ?
    C25 H25C . 0.9600 ?
    C26 O8 . 1.231(5) ?
    C26 H26 . 0.9300 ?
    C27 O6 . 1.429(3) ?
    C27 H27A . 0.9600 ?
    C27 H27B . 0.9600 ?
    C27 H27C . 0.9600 ?
    C28 O7 . 1.422(3) ?
    C28 H28A . 0.9600 ?
    C28 H28B . 0.9600 ?
    C28 H28C . 0.9600 ?
    N1 S1 . 1.671(2) ?
    N2 O3 . 1.223(3) ?
    N2 O4 . 1.225(3) ?
    O1 S1 . 1.420(2) ?
    O2 S1 . 1.420(2) ?
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
    C2 C1 C6 . . 121.6(3) ?
    C2 C1 N1 . . 129.9(3) ?
    C6 C1 N1 . . 108.5(2) ?
    C1 C2 C3 . . 117.4(3) ?
    C1 C2 H2 . . 121.3 ?
    C3 C2 H2 . . 121.3 ?
    C4 C3 C2 . . 121.8(3) ?
    C4 C3 H3 . . 119.1 ?
    C2 C3 H3 . . 119.1 ?
    C3 C4 C5 . . 121.1(3) ?
    C3 C4 H4 . . 119.4 ?
    C5 C4 H4 . . 119.4 ?
    C4 C5 C6 . . 118.6(3) ?
    C4 C5 H5 . . 120.7 ?
    C6 C5 H5 . . 120.7 ?
    C5 C6 C1 . . 119.5(2) ?
    C5 C6 C7 . . 133.1(3) ?
    C1 C6 C7 . . 107.4(2) ?
    C8 C7 C12 . . 119.5(2) ?
    C8 C7 C6 . . 132.4(2) ?
    C12 C7 C6 . . 108.0(2) ?
    O5 C8 C7 . . 119.9(2) ?
    O5 C8 C9 . . 120.7(2) ?
    C7 C8 C9 . . 119.2(2) ?
    C8 C9 C10 . . 120.1(2) ?
    C8 C9 C26 . . 120.9(2) ?
    C10 C9 C26 . . 118.9(2) ?
    C11 C10 C9 . . 120.9(2) ?
    C11 C10 C13 . . 118.2(2) ?
    C9 C10 C13 . . 120.9(2) ?
    C10 C11 C12 . . 118.1(2) ?
    C10 C11 H11 . . 120.9 ?
    C12 C11 H11 . . 120.9 ?
    C11 C12 C7 . . 122.1(2) ?
    C11 C12 N1 . . 129.6(2) ?
    C7 C12 N1 . . 108.3(2) ?
    C14 C13 C18 . . 116.7(2) ?
    C14 C13 C10 . . 120.6(2) ?
    C18 C13 C10 . . 122.6(2) ?
    C15 C14 C13 . . 121.5(2) ?
    C15 C14 H14 . . 119.3 ?
    C13 C14 H14 . . 119.3 ?
    O6 C15 C14 . . 125.2(2) ?
    O6 C15 C16 . . 114.7(2) ?
    C14 C15 C16 . . 120.0(2) ?
    O7 C16 C17 . . 125.4(2) ?
    O7 C16 C15 . . 115.4(2) ?
    C17 C16 C15 . . 119.2(2) ?
    C16 C17 C18 . . 119.5(2) ?
    C16 C17 H17 . . 120.3 ?
    C18 C17 H17 . . 120.3 ?
    C17 C18 C13 . . 123.1(2) ?
    C17 C18 N2 . . 116.1(2) ?
    C13 C18 N2 . . 120.8(2) ?
    C20 C19 C24 . . 120.8(3) ?
    C20 C19 S1 . . 120.1(3) ?
    C24 C19 S1 . . 119.0(2) ?
    C19 C20 C21 . . 119.0(4) ?
    C19 C20 H20 . . 120.5 ?
    C21 C20 H20 . . 120.5 ?
    C22 C21 C20 . . 120.6(4) ?
    C22 C21 H21 . . 119.7 ?
    C20 C21 H21 . . 119.7 ?
    C23 C22 C21 . . 120.1(4) ?
    C23 C22 H22 . . 120.0 ?
    C21 C22 H22 . . 120.0 ?
    C22 C23 C24 . . 120.7(4) ?
    C22 C23 H23 . . 119.6 ?
    C24 C23 H23 . . 119.6 ?
    C23 C24 C19 . . 118.8(3) ?
    C23 C24 H24 . . 120.6 ?
    C19 C24 H24 . . 120.6 ?
    O5 C25 H25A . . 109.5 ?
    O5 C25 H25B . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    O5 C25 H25C . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 109.5 ?
    O8 C26 C9 . . 123.6(4) ?
    O8 C26 H26 . . 118.2 ?
    C9 C26 H26 . . 118.2 ?
    O6 C27 H27A . . 109.5 ?
    O6 C27 H27B . . 109.5 ?
    H27A C27 H27B . . 109.5 ?
    O6 C27 H27C . . 109.5 ?
    H27A C27 H27C . . 109.5 ?
    H27B C27 H27C . . 109.5 ?
    O7 C28 H28A . . 109.5 ?
    O7 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    O7 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?
    C12 N1 C1 . . 107.8(2) ?
    C12 N1 S1 . . 123.94(18) ?
    C1 N1 S1 . . 124.68(19) ?
    O3 N2 O4 . . 123.5(3) ?
    O3 N2 C18 . . 118.7(3) ?
    O4 N2 C18 . . 117.9(2) ?
    C8 O5 C25 . . 114.8(2) ?
    C15 O6 C27 . . 117.9(2) ?
    C16 O7 C28 . . 117.4(2) ?
    O1 S1 O2 . . 119.83(15) ?
    O1 S1 N1 . . 106.05(14) ?
    O2 S1 N1 . . 106.06(12) ?
    O1 S1 C19 . . 109.79(15) ?
    O2 S1 C19 . . 109.09(15) ?
    N1 S1 C19 . . 104.91(12) ?
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
    C6 C1 C2 C3 . . . . 0.1(4) ?
    N1 C1 C2 C3 . . . . -179.8(3) ?
    C1 C2 C3 C4 . . . . 1.0(5) ?
    C2 C3 C4 C5 . . . . -1.3(5) ?
    C3 C4 C5 C6 . . . . 0.4(4) ?
    C4 C5 C6 C1 . . . . 0.6(4) ?
    C4 C5 C6 C7 . . . . -179.2(3) ?
    C2 C1 C6 C5 . . . . -0.9(4) ?
    N1 C1 C6 C5 . . . . 179.0(2) ?
    C2 C1 C6 C7 . . . . 178.9(2) ?
    N1 C1 C6 C7 . . . . -1.1(3) ?
    C5 C6 C7 C8 . . . . 2.3(4) ?
    C1 C6 C7 C8 . . . . -177.5(2) ?
    C5 C6 C7 C12 . . . . 178.9(3) ?
    C1 C6 C7 C12 . . . . -0.9(3) ?
    C12 C7 C8 O5 . . . . -176.0(2) ?
    C6 C7 C8 O5 . . . . 0.3(4) ?
    C12 C7 C8 C9 . . . . -2.1(3) ?
    C6 C7 C8 C9 . . . . 174.2(2) ?
    O5 C8 C9 C10 . . . . 175.3(2) ?
    C7 C8 C9 C10 . . . . 1.5(4) ?
    O5 C8 C9 C26 . . . . -1.5(4) ?
    C7 C8 C9 C26 . . . . -175.3(3) ?
    C8 C9 C10 C11 . . . . 1.2(4) ?
    C26 C9 C10 C11 . . . . 178.1(3) ?
    C8 C9 C10 C13 . . . . 179.1(2) ?
    C26 C9 C10 C13 . . . . -4.0(4) ?
    C9 C10 C11 C12 . . . . -3.2(4) ?
    C13 C10 C11 C12 . . . . 178.8(2) ?
    C10 C11 C12 C7 . . . . 2.6(3) ?
    C10 C11 C12 N1 . . . . -176.9(2) ?
    C8 C7 C12 C11 . . . . 0.1(4) ?
    C6 C7 C12 C11 . . . . -177.0(2) ?
    C8 C7 C12 N1 . . . . 179.7(2) ?
    C6 C7 C12 N1 . . . . 2.6(3) ?
    C11 C10 C13 C14 . . . . 118.4(3) ?
    C9 C10 C13 C14 . . . . -59.5(3) ?
    C11 C10 C13 C18 . . . . -57.2(3) ?
    C9 C10 C13 C18 . . . . 124.9(3) ?
    C18 C13 C14 C15 . . . . -0.7(4) ?
    C10 C13 C14 C15 . . . . -176.5(2) ?
    C13 C14 C15 O6 . . . . -178.7(2) ?
    C13 C14 C15 C16 . . . . 1.1(4) ?
    O6 C15 C16 O7 . . . . -0.4(3) ?
    C14 C15 C16 O7 . . . . 179.8(2) ?
    O6 C15 C16 C17 . . . . 179.5(2) ?
    C14 C15 C16 C17 . . . . -0.3(4) ?
    O7 C16 C17 C18 . . . . 178.9(2) ?
    C15 C16 C17 C18 . . . . -1.0(4) ?
    C16 C17 C18 C13 . . . . 1.4(4) ?
    C16 C17 C18 N2 . . . . -175.9(2) ?
    C14 C13 C18 C17 . . . . -0.6(4) ?
    C10 C13 C18 C17 . . . . 175.2(2) ?
    C14 C13 C18 N2 . . . . 176.7(2) ?
    C10 C13 C18 N2 . . . . -7.6(4) ?
    C24 C19 C20 C21 . . . . 0.0(5) ?
    S1 C19 C20 C21 . . . . -178.1(3) ?
    C19 C20 C21 C22 . . . . 0.6(5) ?
    C20 C21 C22 C23 . . . . -1.3(6) ?
    C21 C22 C23 C24 . . . . 1.4(6) ?
    C22 C23 C24 C19 . . . . -0.8(6) ?
    C20 C19 C24 C23 . . . . 0.1(5) ?
    S1 C19 C24 C23 . . . . 178.2(3) ?
    C8 C9 C26 O8 . . . . -48.4(6) ?
    C10 C9 C26 O8 . . . . 134.7(4) ?
    C11 C12 N1 C1 . . . . 176.3(2) ?
    C7 C12 N1 C1 . . . . -3.2(3) ?
    C11 C12 N1 S1 . . . . 16.8(4) ?
    C7 C12 N1 S1 . . . . -162.79(18) ?
    C2 C1 N1 C12 . . . . -177.3(3) ?
    C6 C1 N1 C12 . . . . 2.7(3) ?
    C2 C1 N1 S1 . . . . -18.0(4) ?
    C6 C1 N1 S1 . . . . 162.05(18) ?
    C17 C18 N2 O3 . . . . 137.1(3) ?
    C13 C18 N2 O3 . . . . -40.3(4) ?
    C17 C18 N2 O4 . . . . -42.0(3) ?
    C13 C18 N2 O4 . . . . 140.5(3) ?
    C7 C8 O5 C25 . . . . -86.9(3) ?
    C9 C8 O5 C25 . . . . 99.3(3) ?
    C14 C15 O6 C27 . . . . 6.6(4) ?
    C16 C15 O6 C27 . . . . -173.2(3) ?
    C17 C16 O7 C28 . . . . -8.0(4) ?
    C15 C16 O7 C28 . . . . 171.9(3) ?
    C12 N1 S1 O1 . . . . -167.4(2) ?
    C1 N1 S1 O1 . . . . 36.5(3) ?
    C12 N1 S1 O2 . . . . -38.9(2) ?
    C1 N1 S1 O2 . . . . 164.9(2) ?
    C12 N1 S1 C19 . . . . 76.5(2) ?
    C1 N1 S1 C19 . . . . -79.7(2) ?
    C20 C19 S1 O1 . . . . -24.5(3) ?
    C24 C19 S1 O1 . . . . 157.3(2) ?
    C20 C19 S1 O2 . . . . -157.6(2) ?
    C24 C19 S1 O2 . . . . 24.2(3) ?
    C20 C19 S1 N1 . . . . 89.1(3) ?
    C24 C19 S1 N1 . . . . -89.1(3) ?
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
    C2 H2 O1 1_555 0.93 2.35 2.942(5) 122
    C11 H11 O2 1_555 0.93 2.32 2.927(3) 122
    C25 H25B O8 1_555 0.96 2.60 3.194(5) 120
    C17 H17 O7 3_565 0.93 2.56 3.384(3) 148.0
    C27 H27B O3 1_455 0.96 2.56 3.239(5) 127.9
    C27 H27B O8 3_455 0.96 2.58 2.943(5) 102.5
    C25 H25A Cg1 4_455 0.96 2.97 3.675(4) 131.0
