##############################################################################
#                                                                            #
# 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     2014-01-03
_journal_date_accepted     2014-01-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2014
_journal_volume     70
_journal_issue      2
_journal_page_first     o230
_journal_page_last     o231
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536814001809
_journal_coeditor_code     LD2117
_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-Chloro-2-nitrophenyl)-4-methoxy-9-phenylsulfonyl-9<i>H</i>-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 952295'
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;\
2-(4-Chloro-2-nitrophenyl)-4-methoxy-9-phenylsulfonyl-9<i>H</i>-carbazole-\
3-carbaldehyde
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H17 Cl N2 O6 S'
_chemical_formula_sum     'C26 H17 Cl N2 O6 S'
_chemical_formula_iupac     'C26 H17 Cl N2 O6 S'
_chemical_formula_weight     520.94
_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     8.1937(5)
_cell_length_b     11.6112(8)
_cell_length_c     12.4346(9)
_cell_angle_alpha     93.886(2)
_cell_angle_beta     93.952(3)
_cell_angle_gamma     97.772(2)
_cell_volume     1165.80(14)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3911
_cell_measurement_theta_min     1.65
_cell_measurement_theta_max     26.00
_cell_measurement_temperature     296(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     1.484
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     536
_exptl_absorpt_coefficient_mu     0.301
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2008)'
_exptl_absorpt_correction_T_min     0.928
_exptl_absorpt_correction_T_max     0.942
_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     '\w & \f scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     20355
_diffrn_reflns_av_R_equivalents     0.0255
_diffrn_reflns_av_sigmaI/netI     0.0194
_diffrn_reflns_theta_min     1.65
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     4582
_reflns_number_gt     3911
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0654
_refine_ls_R_factor_gt     0.0557
_refine_ls_wR_factor_gt     0.1422
_refine_ls_wR_factor_ref     0.1521
_refine_ls_goodness_of_fit_ref     1.038
_refine_ls_restrained_S_all     1.039
_refine_ls_number_reflns     4582
_refine_ls_number_parameters     326
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+1.5141P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.004
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.997
_refine_diff_density_min     -0.554
_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'
    '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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2008)'
_computing_cell_refinement     'SAINT (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 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.,</i>
2008)
;
_computing_publication_material
                          'SHELXL97 (Sheldrick, 2008) 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
    C C1 0.7875(3) 1.0463(2) 0.4054(2) 0.0331(5) Uani d . 1 1 . .
    C C2 0.7602(4) 1.1615(2) 0.4210(2) 0.0434(6) Uani d . 1 1 . .
    H H2 0.7825 1.2139 0.3689 0.052 Uiso calc R 1 1 . .
    C C3 0.6986(4) 1.1949(3) 0.5170(3) 0.0484(7) Uani d . 1 1 . .
    H H3 0.6789 1.2715 0.5295 0.058 Uiso calc R 1 1 . .
    C C4 0.6655(4) 1.1179(3) 0.5950(2) 0.0519(7) Uani d . 1 1 . .
    H H4 0.6244 1.1434 0.6589 0.062 Uiso calc R 1 1 . .
    C C5 0.6926(4) 1.0039(3) 0.5794(2) 0.0502(7) Uani d . 1 1 . .
    H H5 0.6696 0.9521 0.6321 0.060 Uiso calc R 1 1 . .
    C C6 0.7551(3) 0.9672(2) 0.4836(2) 0.0372(6) Uani d . 1 1 . .
    C C7 0.7947(3) 0.8559(2) 0.4413(2) 0.0378(6) Uani d . 1 1 . .
    C C8 0.7786(5) 0.7452(3) 0.4785(3) 0.0550(8) Uani d U 1 1 . .
    C C9 0.8216(5) 0.6511(3) 0.4157(3) 0.0541(8) Uani d . 1 1 . .
    C C10 0.8860(3) 0.6700(2) 0.3155(2) 0.0384(6) Uani d . 1 1 . .
    C C11 0.9044(3) 0.7800(2) 0.2777(2) 0.0344(5) Uani d . 1 1 . .
    H H11 0.9494 0.7928 0.2121 0.041 Uiso calc R 1 1 . .
    C C12 0.8542(3) 0.8706(2) 0.3397(2) 0.0313(5) Uani d . 1 1 . .
    C C13 0.9424(3) 0.5760(2) 0.2451(2) 0.0379(6) Uani d . 1 1 . .
    C C14 1.1098(4) 0.5799(2) 0.2345(3) 0.0457(7) Uani d . 1 1 . .
    H H14 1.1822 0.6399 0.2725 0.055 Uiso calc R 1 1 . .
    C C15 1.1740(4) 0.4983(3) 0.1700(3) 0.0500(7) Uani d . 1 1 . .
    H H15 1.2874 0.5035 0.1646 0.060 Uiso calc R 1 1 . .
    C C16 1.0675(4) 0.4088(2) 0.1134(2) 0.0424(6) Uani d . 1 1 . .
    C C17 0.9005(4) 0.4010(2) 0.1208(2) 0.0451(7) Uani d . 1 1 . .
    H H17 0.8286 0.3403 0.0835 0.054 Uiso calc R 1 1 . .
    C C18 0.8413(3) 0.4851(2) 0.1845(3) 0.0434(6) Uani d . 1 1 . .
    C C19 0.6070(3) 0.9713(2) 0.15423(19) 0.0343(5) Uani d . 1 1 . .
    C C20 0.4916(4) 1.0486(3) 0.1531(2) 0.0440(6) Uani d . 1 1 . .
    H H20 0.5234 1.1277 0.1722 0.053 Uiso calc R 1 1 . .
    C C21 0.3274(4) 1.0045(3) 0.1228(3) 0.0544(8) Uani d . 1 1 . .
    H H21 0.2482 1.0548 0.1215 0.065 Uiso calc R 1 1 . .
    C C22 0.2810(4) 0.8885(3) 0.0951(2) 0.0535(8) Uani d . 1 1 . .
    H H22 0.1708 0.8605 0.0744 0.064 Uiso calc R 1 1 . .
    C C23 0.3965(4) 0.8121(3) 0.0974(3) 0.0516(7) Uani d . 1 1 . .
    H H23 0.3636 0.7329 0.0793 0.062 Uiso calc R 1 1 . .
    C C24 0.5606(4) 0.8532(2) 0.1265(2) 0.0419(6) Uani d . 1 1 . .
    H H24 0.6391 0.8023 0.1275 0.050 Uiso calc R 1 1 . .
    C C25 0.8105(7) 0.7460(5) 0.6582(5) 0.1012(16) Uani d . 1 1 . .
    H H25A 0.8853 0.6893 0.6552 0.152 Uiso calc R 1 1 . .
    H H25B 0.7546 0.7410 0.7234 0.152 Uiso calc R 1 1 . .
    H H25C 0.8712 0.8227 0.6572 0.152 Uiso calc R 1 1 . .
    C C26 0.7960(8) 0.5343(3) 0.4572(4) 0.1036(19) Uani d . 1 1 . .
    H H26 0.7534 0.5295 0.5245 0.124 Uiso calc R 1 1 . .
    N N1 0.8522(3) 0.98826(17) 0.31621(17) 0.0342(5) Uani d . 1 1 . .
    N N2 0.6608(4) 0.4752(3) 0.1854(3) 0.0768(10) Uani d . 1 1 . .
    O O1 0.8401(3) 1.14723(16) 0.19275(16) 0.0466(5) Uani d . 1 1 . .
    O O2 0.9140(2) 0.95808(17) 0.12450(15) 0.0428(5) Uani d . 1 1 . .
    O O3 0.5979(3) 0.5591(3) 0.2093(3) 0.1015(12) Uani d . 1 1 . .
    O O4 0.5802(4) 0.3792(3) 0.1634(5) 0.154(2) Uani d . 1 1 . .
    O O5 0.6999(4) 0.7255(2) 0.5730(2) 0.0744(8) Uani d U 1 1 . .
    O O6 0.8242(7) 0.4466(2) 0.4137(3) 0.141(2) Uani d . 1 1 . .
    S S1 0.81663(8) 1.02362(5) 0.18874(5) 0.03341(18) Uani d . 1 1 . .
    Cl Cl1 1.14424(12) 0.30394(8) 0.03361(7) 0.0654(3) Uani d . 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.0332(13) 0.0314(12) 0.0331(12) 0.0020(10) 0.0000(10) -0.0008(10)
    C2 0.0545(17) 0.0313(13) 0.0444(15) 0.0062(12) 0.0046(13) 0.0021(11)
    C3 0.0570(18) 0.0357(14) 0.0514(17) 0.0095(13) 0.0009(14) -0.0090(12)
    C4 0.065(2) 0.0505(17) 0.0398(15) 0.0098(15) 0.0102(14) -0.0083(13)
    C5 0.070(2) 0.0471(16) 0.0356(14) 0.0105(14) 0.0122(14) 0.0028(12)
    C6 0.0422(15) 0.0345(13) 0.0344(13) 0.0054(11) 0.0000(11) 0.0011(10)
    C7 0.0462(15) 0.0342(13) 0.0338(13) 0.0078(11) 0.0039(11) 0.0030(10)
    C8 0.083(2) 0.0384(15) 0.0467(15) 0.0128(15) 0.0127(14) 0.0115(12)
    C9 0.083(2) 0.0346(15) 0.0483(17) 0.0134(15) 0.0137(16) 0.0107(12)
    C10 0.0424(15) 0.0315(13) 0.0416(14) 0.0068(11) 0.0011(11) 0.0029(11)
    C11 0.0380(14) 0.0317(12) 0.0340(13) 0.0063(10) 0.0037(10) 0.0029(10)
    C12 0.0321(12) 0.0287(12) 0.0330(12) 0.0039(9) -0.0002(10) 0.0051(9)
    C13 0.0414(15) 0.0288(12) 0.0437(14) 0.0078(10) -0.0013(11) 0.0041(10)
    C14 0.0398(15) 0.0381(14) 0.0562(17) 0.0025(12) -0.0049(13) -0.0029(12)
    C15 0.0375(15) 0.0467(16) 0.067(2) 0.0091(12) 0.0048(14) 0.0014(14)
    C16 0.0503(17) 0.0363(14) 0.0434(15) 0.0147(12) 0.0053(12) 0.0043(11)
    C17 0.0487(17) 0.0332(14) 0.0514(17) 0.0059(12) -0.0034(13) -0.0032(12)
    C18 0.0374(15) 0.0356(14) 0.0565(17) 0.0063(11) 0.0004(12) -0.0007(12)
    C19 0.0346(13) 0.0411(14) 0.0287(12) 0.0080(10) 0.0058(10) 0.0048(10)
    C20 0.0466(16) 0.0479(16) 0.0408(15) 0.0157(13) 0.0076(12) 0.0052(12)
    C21 0.0412(17) 0.081(2) 0.0471(17) 0.0253(16) 0.0075(13) 0.0091(16)
    C22 0.0366(16) 0.080(2) 0.0419(16) 0.0023(15) 0.0028(12) 0.0049(15)
    C23 0.0493(18) 0.0541(18) 0.0470(17) -0.0043(14) 0.0021(13) -0.0020(13)
    C24 0.0422(15) 0.0421(15) 0.0416(15) 0.0069(12) 0.0037(12) 0.0021(11)
    C25 0.092(4) 0.086(3) 0.125(5) 0.022(3) -0.014(3) 0.007(3)
    C26 0.204(6) 0.043(2) 0.076(3) 0.030(3) 0.057(3) 0.0231(19)
    N1 0.0417(12) 0.0282(10) 0.0333(11) 0.0057(9) 0.0041(9) 0.0042(8)
    N2 0.0408(16) 0.0591(18) 0.124(3) 0.0025(14) 0.0016(17) -0.0289(19)
    O1 0.0576(13) 0.0341(10) 0.0481(11) 0.0005(9) 0.0046(9) 0.0139(8)
    O2 0.0412(10) 0.0512(11) 0.0402(10) 0.0128(9) 0.0144(8) 0.0102(8)
    O3 0.0417(14) 0.081(2) 0.174(3) 0.0164(13) -0.0013(17) -0.047(2)
    O4 0.0548(19) 0.092(3) 0.296(6) -0.0152(17) 0.022(3) -0.077(3)
    O5 0.116(2) 0.0623(15) 0.0496(13) 0.0163(15) 0.0204(14) 0.0153(11)
    O6 0.301(6) 0.0359(15) 0.105(3) 0.040(2) 0.090(3) 0.0241(15)
    S1 0.0359(3) 0.0318(3) 0.0338(3) 0.0044(2) 0.0069(2) 0.0082(2)
    Cl1 0.0788(6) 0.0592(5) 0.0625(5) 0.0269(4) 0.0160(4) -0.0087(4)
_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
    C1 C2 . 1.388(4) ?
    C1 C6 . 1.396(4) ?
    C1 N1 . 1.429(3) ?
    C2 C3 . 1.380(4) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.379(4) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.375(4) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.391(4) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.449(4) ?
    C7 C8 . 1.389(4) ?
    C7 C12 . 1.398(4) ?
    C8 O5 . 1.396(4) ?
    C8 C9 . 1.398(4) ?
    C9 C10 . 1.406(4) ?
    C9 C26 . 1.477(5) ?
    C10 C11 . 1.384(4) ?
    C10 C13 . 1.494(4) ?
    C11 C12 . 1.387(3) ?
    C11 H11 . 0.9300 ?
    C12 N1 . 1.418(3) ?
    C13 C14 . 1.382(4) ?
    C13 C18 . 1.392(4) ?
    C14 C15 . 1.382(4) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.380(4) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.369(4) ?
    C16 Cl1 . 1.730(3) ?
    C17 C18 . 1.375(4) ?
    C17 H17 . 0.9300 ?
    C18 N2 . 1.469(4) ?
    C19 C24 . 1.386(4) ?
    C19 C20 . 1.389(4) ?
    C19 S1 . 1.756(3) ?
    C20 C21 . 1.390(4) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.364(5) ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.382(5) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.380(4) ?
    C23 H23 . 0.9300 ?
    C24 H24 . 0.9300 ?
    C25 O5 . 1.332(6) ?
    C25 H25A . 0.9600 ?
    C25 H25B . 0.9600 ?
    C25 H25C . 0.9600 ?
    C26 O6 . 1.178(5) ?
    C26 H26 . 0.9300 ?
    N1 S1 . 1.680(2) ?
    N2 O3 . 1.193(4) ?
    N2 O4 . 1.220(4) ?
    O1 S1 . 1.4191(19) ?
    O2 S1 . 1.4226(19) ?
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 . . 121.7(2) ?
    C2 C1 N1 . . 129.6(2) ?
    C6 C1 N1 . . 108.7(2) ?
    C3 C2 C1 . . 117.3(3) ?
    C3 C2 H2 . . 121.4 ?
    C1 C2 H2 . . 121.4 ?
    C4 C3 C2 . . 121.8(3) ?
    C4 C3 H3 . . 119.1 ?
    C2 C3 H3 . . 119.1 ?
    C5 C4 C3 . . 120.8(3) ?
    C5 C4 H4 . . 119.6 ?
    C3 C4 H4 . . 119.6 ?
    C4 C5 C6 . . 118.9(3) ?
    C4 C5 H5 . . 120.5 ?
    C6 C5 H5 . . 120.5 ?
    C5 C6 C1 . . 119.5(3) ?
    C5 C6 C7 . . 133.1(3) ?
    C1 C6 C7 . . 107.4(2) ?
    C8 C7 C12 . . 118.4(2) ?
    C8 C7 C6 . . 133.6(3) ?
    C12 C7 C6 . . 107.9(2) ?
    C7 C8 O5 . . 119.2(3) ?
    C7 C8 C9 . . 120.5(3) ?
    O5 C8 C9 . . 119.8(3) ?
    C8 C9 C10 . . 119.4(3) ?
    C8 C9 C26 . . 118.3(3) ?
    C10 C9 C26 . . 122.2(3) ?
    C11 C10 C9 . . 120.8(3) ?
    C11 C10 C13 . . 116.0(2) ?
    C9 C10 C13 . . 123.2(2) ?
    C10 C11 C12 . . 118.5(2) ?
    C10 C11 H11 . . 120.8 ?
    C12 C11 H11 . . 120.8 ?
    C11 C12 C7 . . 122.3(2) ?
    C11 C12 N1 . . 129.1(2) ?
    C7 C12 N1 . . 108.6(2) ?
    C14 C13 C18 . . 115.5(3) ?
    C14 C13 C10 . . 118.3(2) ?
    C18 C13 C10 . . 126.2(3) ?
    C13 C14 C15 . . 122.7(3) ?
    C13 C14 H14 . . 118.7 ?
    C15 C14 H14 . . 118.7 ?
    C16 C15 C14 . . 119.1(3) ?
    C16 C15 H15 . . 120.5 ?
    C14 C15 H15 . . 120.5 ?
    C17 C16 C15 . . 120.6(3) ?
    C17 C16 Cl1 . . 119.2(2) ?
    C15 C16 Cl1 . . 120.2(2) ?
    C16 C17 C18 . . 118.5(3) ?
    C16 C17 H17 . . 120.8 ?
    C18 C17 H17 . . 120.8 ?
    C17 C18 C13 . . 123.6(3) ?
    C17 C18 N2 . . 116.1(3) ?
    C13 C18 N2 . . 120.3(3) ?
    C24 C19 C20 . . 121.3(3) ?
    C24 C19 S1 . . 118.9(2) ?
    C20 C19 S1 . . 119.8(2) ?
    C19 C20 C21 . . 118.2(3) ?
    C19 C20 H20 . . 120.9 ?
    C21 C20 H20 . . 120.9 ?
    C22 C21 C20 . . 120.8(3) ?
    C22 C21 H21 . . 119.6 ?
    C20 C21 H21 . . 119.6 ?
    C21 C22 C23 . . 120.6(3) ?
    C21 C22 H22 . . 119.7 ?
    C23 C22 H22 . . 119.7 ?
    C24 C23 C22 . . 120.0(3) ?
    C24 C23 H23 . . 120.0 ?
    C22 C23 H23 . . 120.0 ?
    C23 C24 C19 . . 119.1(3) ?
    C23 C24 H24 . . 120.5 ?
    C19 C24 H24 . . 120.5 ?
    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 ?
    O6 C26 C9 . . 126.5(4) ?
    O6 C26 H26 . . 116.7 ?
    C9 C26 H26 . . 116.7 ?
    C12 N1 C1 . . 107.4(2) ?
    C12 N1 S1 . . 121.09(17) ?
    C1 N1 S1 . . 121.81(17) ?
    O3 N2 O4 . . 122.1(3) ?
    O3 N2 C18 . . 119.9(3) ?
    O4 N2 C18 . . 118.0(3) ?
    C25 O5 C8 . . 109.6(4) ?
    O1 S1 O2 . . 120.52(12) ?
    O1 S1 N1 . . 106.44(11) ?
    O2 S1 N1 . . 105.99(11) ?
    O1 S1 C19 . . 109.19(13) ?
    O2 S1 C19 . . 108.75(12) ?
    N1 S1 C19 . . 104.80(11) ?
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 . . . . -0.4(4) ?
    N1 C1 C2 C3 . . . . -178.8(3) ?
    C1 C2 C3 C4 . . . . 0.2(5) ?
    C2 C3 C4 C5 . . . . -0.2(5) ?
    C3 C4 C5 C6 . . . . 0.4(5) ?
    C4 C5 C6 C1 . . . . -0.5(5) ?
    C4 C5 C6 C7 . . . . -178.8(3) ?
    C2 C1 C6 C5 . . . . 0.6(4) ?
    N1 C1 C6 C5 . . . . 179.3(3) ?
    C2 C1 C6 C7 . . . . 179.2(2) ?
    N1 C1 C6 C7 . . . . -2.1(3) ?
    C5 C6 C7 C8 . . . . 3.1(6) ?
    C1 C6 C7 C8 . . . . -175.4(3) ?
    C5 C6 C7 C12 . . . . 180.0(3) ?
    C1 C6 C7 C12 . . . . 1.6(3) ?
    C12 C7 C8 O5 . . . . -171.8(3) ?
    C6 C7 C8 O5 . . . . 4.8(6) ?
    C12 C7 C8 C9 . . . . 0.2(5) ?
    C6 C7 C8 C9 . . . . 176.9(3) ?
    C7 C8 C9 C10 . . . . 1.8(5) ?
    O5 C8 C9 C10 . . . . 173.8(3) ?
    C7 C8 C9 C26 . . . . -177.6(4) ?
    O5 C8 C9 C26 . . . . -5.6(6) ?
    C8 C9 C10 C11 . . . . -1.2(5) ?
    C26 C9 C10 C11 . . . . 178.3(4) ?
    C8 C9 C10 C13 . . . . 177.2(3) ?
    C26 C9 C10 C13 . . . . -3.4(6) ?
    C9 C10 C11 C12 . . . . -1.5(4) ?
    C13 C10 C11 C12 . . . . -180.0(2) ?
    C10 C11 C12 C7 . . . . 3.6(4) ?
    C10 C11 C12 N1 . . . . -176.4(2) ?
    C8 C7 C12 C11 . . . . -3.0(4) ?
    C6 C7 C12 C11 . . . . 179.5(2) ?
    C8 C7 C12 N1 . . . . 177.0(3) ?
    C6 C7 C12 N1 . . . . -0.4(3) ?
    C11 C10 C13 C14 . . . . 69.0(3) ?
    C9 C10 C13 C14 . . . . -109.5(3) ?
    C11 C10 C13 C18 . . . . -108.5(3) ?
    C9 C10 C13 C18 . . . . 73.1(4) ?
    C18 C13 C14 C15 . . . . -1.2(4) ?
    C10 C13 C14 C15 . . . . -178.9(3) ?
    C13 C14 C15 C16 . . . . -0.1(5) ?
    C14 C15 C16 C17 . . . . 0.2(5) ?
    C14 C15 C16 Cl1 . . . . -179.0(2) ?
    C15 C16 C17 C18 . . . . 0.8(4) ?
    Cl1 C16 C17 C18 . . . . -180.0(2) ?
    C16 C17 C18 C13 . . . . -2.2(5) ?
    C16 C17 C18 N2 . . . . 177.4(3) ?
    C14 C13 C18 C17 . . . . 2.3(4) ?
    C10 C13 C18 C17 . . . . 179.8(3) ?
    C14 C13 C18 N2 . . . . -177.2(3) ?
    C10 C13 C18 N2 . . . . 0.2(5) ?
    C24 C19 C20 C21 . . . . -0.3(4) ?
    S1 C19 C20 C21 . . . . 178.4(2) ?
    C19 C20 C21 C22 . . . . 0.1(4) ?
    C20 C21 C22 C23 . . . . 0.5(5) ?
    C21 C22 C23 C24 . . . . -0.9(5) ?
    C22 C23 C24 C19 . . . . 0.6(4) ?
    C20 C19 C24 C23 . . . . 0.0(4) ?
    S1 C19 C24 C23 . . . . -178.8(2) ?
    C8 C9 C26 O6 . . . . 179.1(6) ?
    C10 C9 C26 O6 . . . . -0.3(9) ?
    C11 C12 N1 C1 . . . . 179.2(2) ?
    C7 C12 N1 C1 . . . . -0.8(3) ?
    C11 C12 N1 S1 . . . . 32.7(4) ?
    C7 C12 N1 S1 . . . . -147.29(19) ?
    C2 C1 N1 C12 . . . . -179.6(3) ?
    C6 C1 N1 C12 . . . . 1.8(3) ?
    C2 C1 N1 S1 . . . . -33.4(4) ?
    C6 C1 N1 S1 . . . . 147.99(19) ?
    C17 C18 N2 O3 . . . . -157.0(4) ?
    C13 C18 N2 O3 . . . . 22.6(6) ?
    C17 C18 N2 O4 . . . . 24.4(6) ?
    C13 C18 N2 O4 . . . . -155.9(5) ?
    C7 C8 O5 C25 . . . . -89.5(4) ?
    C9 C8 O5 C25 . . . . 98.3(4) ?
    C12 N1 S1 O1 . . . . -174.10(19) ?
    C1 N1 S1 O1 . . . . 44.2(2) ?
    C12 N1 S1 O2 . . . . -44.7(2) ?
    C1 N1 S1 O2 . . . . 173.67(19) ?
    C12 N1 S1 C19 . . . . 70.3(2) ?
    C1 N1 S1 C19 . . . . -71.4(2) ?
    C24 C19 S1 O1 . . . . 168.4(2) ?
    C20 C19 S1 O1 . . . . -10.4(2) ?
    C24 C19 S1 O2 . . . . 35.1(2) ?
    C20 C19 S1 O2 . . . . -143.7(2) ?
    C24 C19 S1 N1 . . . . -77.9(2) ?
    C20 C19 S1 N1 . . . . 103.3(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
    C2 H2 O1 . 0.93 2.37 2.955(3) 121.0
    C11 H11 O2 . 0.93 2.31 2.902(3) 121.0
    C15 H15 O3 1_655 0.93 2.55 3.444(4) 160.8
    C4 H4 Cg1 2_676 0.93 2.94 3.715(3) 142.0