##############################################################################
#                                                                            #
# 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     2013-06-07
_journal_date_accepted     2013-06-23
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      7
_journal_page_first     o1172
_journal_page_last     o1172
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536813017303
_journal_coeditor_code     CV5417
_publ_contact_author_name     'Wei-Guan Yuan'
_publ_contact_author_address
;
Chemical Synthesis and Pollution Control Key
Laboratory of Sichuan Province
School of Chemistry and Chemical Engineering
China West Normal University
Nanchong 637002
Peoples' Republic of China
;
_publ_contact_author_email     'yuanweiguan_1@cwnu.edu.cn'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
N,N'-Diphenyl-9,10-dioxo-9,10-dihydroanthracene-2,7-disulfonamide
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Wei-Guan Yuan' .
;
Chemical Synthesis and Pollution Control Key
Laboratory of Sichuan Province
School of Chemistry and Chemical Engineering
China West Normal University
Nanchong 637002
People's Republic of China
;
    'Hong-Ling Zhang' .
;
Chemical Synthesis and Pollution Control Key
Laboratory of Sichuan Province
School of Chemistry and Chemical Engineering
China West Normal University
Nanchong 637002
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
N,N'-Diphenyl-9,10-dioxo-9,10-dihydroanthracene-2,7-disulfonamide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H18 N2 O6 S2'
_chemical_formula_sum     'C26 H18 N2 O6 S2'
_chemical_formula_iupac     'C26 H18 N2 O6 S2'
_chemical_formula_weight     518.54
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     10.247(4)
_cell_length_b     6.395(2)
_cell_length_c     36.265(12)
_cell_angle_alpha     90.00
_cell_angle_beta     104.511(12)
_cell_angle_gamma     90.00
_cell_volume     2300.6(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     620
_cell_measurement_theta_min     2.69
_cell_measurement_theta_max     17.68
_cell_measurement_temperature     293(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.26
_exptl_crystal_size_mid     0.17
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.497
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1072
_exptl_absorpt_coefficient_mu     0.280
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2008)'
_exptl_absorpt_correction_T_min     0.9308
_exptl_absorpt_correction_T_max     0.9619
_exptl_special_details     ?
_diffrn_ambient_temperature     293(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 APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     12233
_diffrn_reflns_av_R_equivalents     0.0882
_diffrn_reflns_av_sigmaI/netI     0.1164
_diffrn_reflns_theta_min     1.16
_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     -8
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -44
_diffrn_reflns_limit_l_max     44
_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     4512
_reflns_number_gt     1965
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1547
_refine_ls_R_factor_gt     0.0594
_refine_ls_wR_factor_gt     0.1125
_refine_ls_wR_factor_ref     0.1464
_refine_ls_goodness_of_fit_ref     1.002
_refine_ls_restrained_S_all     1.002
_refine_ls_number_reflns     4512
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0400P)²] 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     0.327
_refine_diff_density_min     -0.318
_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'
_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     '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_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S1 0.58554(13) 0.18230(18) 0.79332(3) 0.0572(4) Uani d . 1 1 . .
    S S2 0.28393(12) 1.46829(17) 0.92991(3) 0.0563(4) Uani d . 1 1 . .
    O O1 0.6506(3) -0.0105(4) 0.80672(8) 0.0677(9) Uani d . 1 1 . .
    O O2 0.4492(3) 0.1852(4) 0.77093(8) 0.0677(9) Uani d . 1 1 . .
    O O3 0.3522(3) 0.8677(5) 0.83377(8) 0.0714(10) Uani d . 1 1 . .
    O O4 0.7155(3) 0.6645(5) 0.96336(7) 0.0645(9) Uani d . 1 1 . .
    O O5 0.2258(3) 1.5295(4) 0.89183(7) 0.0634(9) Uani d . 1 1 . .
    O O6 0.3526(3) 1.6176(4) 0.95722(8) 0.0720(9) Uani d . 1 1 . .
    N N1 0.6729(4) 0.3019(5) 0.76842(9) 0.0580(10) Uani d . 1 1 . .
    H H1B 0.6322 0.3522 0.7466 0.070 Uiso calc R 1 1 . .
    N N2 0.1695(3) 1.3670(5) 0.94892(9) 0.0566(10) Uani d . 1 1 . .
    H H2B 0.1538 1.4248 0.9688 0.068 Uiso calc R 1 1 . .
    C C1 0.8998(6) 0.1581(8) 0.77943(12) 0.0693(14) Uani d . 1 1 . .
    H H1A 0.8636 0.0292 0.7703 0.083 Uiso calc R 1 1 . .
    C C2 1.0385(7) 0.1863(11) 0.79121(14) 0.0858(17) Uani d . 1 1 . .
    H H2A 1.0954 0.0752 0.7896 0.103 Uiso calc R 1 1 . .
    C C3 1.0928(6) 0.3734(12) 0.80505(14) 0.0867(18) Uani d . 1 1 . .
    H H3A 1.1858 0.3900 0.8129 0.104 Uiso calc R 1 1 . .
    C C4 1.0079(7) 0.5385(10) 0.80733(13) 0.0823(16) Uani d . 1 1 . .
    H H4A 1.0444 0.6671 0.8165 0.099 Uiso calc R 1 1 . .
    C C5 0.8700(6) 0.5145(8) 0.79609(12) 0.0665(13) Uani d . 1 1 . .
    H H5A 0.8138 0.6253 0.7984 0.080 Uiso calc R 1 1 . .
    C C6 0.8160(5) 0.3270(8) 0.78157(11) 0.0556(12) Uani d . 1 1 . .
    C C7 0.6861(4) 0.2840(7) 0.86814(11) 0.0547(12) Uani d . 1 1 . .
    H H7A 0.7385 0.1643 0.8693 0.066 Uiso calc R 1 1 . .
    C C8 0.5946(4) 0.3395(7) 0.83429(11) 0.0472(11) Uani d . 1 1 . .
    C C9 0.5143(4) 0.5151(6) 0.83231(11) 0.0481(11) Uani d . 1 1 . .
    H H9A 0.4528 0.5501 0.8096 0.058 Uiso calc R 1 1 . .
    C C10 0.5262(4) 0.6392(6) 0.86460(11) 0.0455(11) Uani d . 1 1 . .
    C C11 0.6200(4) 0.5845(6) 0.89853(11) 0.0452(11) Uani d . 1 1 . .
    C C12 0.6987(4) 0.4077(7) 0.90007(12) 0.0512(11) Uani d . 1 1 . .
    H H12A 0.7603 0.3719 0.9227 0.061 Uiso calc R 1 1 . .
    C C13 0.6374(4) 0.7168(7) 0.93335(12) 0.0489(11) Uani d . 1 1 . .
    C C14 0.5571(4) 0.9119(6) 0.93028(11) 0.0455(11) Uani d . 1 1 . .
    C C15 0.4591(4) 0.9599(6) 0.89736(11) 0.0438(10) Uani d . 1 1 . .
    C C16 0.4378(4) 0.8243(7) 0.86281(11) 0.0502(11) Uani d . 1 1 . .
    C C17 0.3778(4) 1.1325(7) 0.89652(11) 0.0503(11) Uani d . 1 1 . .
    H H17A 0.3115 1.1640 0.8746 0.060 Uiso calc R 1 1 . .
    C C18 0.3949(4) 1.2593(6) 0.92850(11) 0.0478(11) Uani d . 1 1 . .
    C C19 0.4951(4) 1.2139(7) 0.96133(11) 0.0551(12) Uani d . 1 1 . .
    H H19A 0.5071 1.2998 0.9826 0.066 Uiso calc R 1 1 . .
    C C20 0.5760(4) 1.0420(7) 0.96214(11) 0.0538(12) Uani d . 1 1 . .
    H H20A 0.6434 1.0121 0.9839 0.065 Uiso calc R 1 1 . .
    C C21 0.0947(4) 1.1849(7) 0.93340(12) 0.0488(11) Uani d . 1 1 . .
    C C22 0.0754(5) 1.0319(8) 0.95845(12) 0.0642(13) Uani d . 1 1 . .
    H H22A 0.1091 1.0515 0.9845 0.077 Uiso calc R 1 1 . .
    C C23 0.0068(5) 0.8506(8) 0.94520(17) 0.0824(16) Uani d . 1 1 . .
    H H23A -0.0066 0.7488 0.9622 0.099 Uiso calc R 1 1 . .
    C C24 -0.0416(5) 0.8218(8) 0.90673(17) 0.0739(15) Uani d . 1 1 . .
    H H24A -0.0871 0.6993 0.8975 0.089 Uiso calc R 1 1 . .
    C C25 -0.0229(5) 0.9733(8) 0.88214(14) 0.0710(14) Uani d . 1 1 . .
    H H25A -0.0551 0.9522 0.8561 0.085 Uiso calc R 1 1 . .
    C C26 0.0431(4) 1.1582(8) 0.89523(12) 0.0626(13) Uani d . 1 1 . .
    H H26A 0.0521 1.2626 0.8782 0.075 Uiso calc R 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 O1 . 1.428(3) ?
    S1 O2 . 1.430(3) ?
    S1 N1 . 1.615(4) ?
    S1 C8 . 1.777(4) ?
    S2 O5 . 1.415(3) ?
    S2 O6 . 1.428(3) ?
    S2 N2 . 1.636(3) ?
    S2 C18 . 1.764(4) ?
    O3 C16 . 1.222(4) ?
    O4 C13 . 1.225(4) ?
    N1 C6 . 1.433(5) ?
    N1 H1B . 0.8600 ?
    N2 C21 . 1.429(5) ?
    N2 H2B . 0.8600 ?
    C1 C2 . 1.390(7) ?
    C1 C6 . 1.394(6) ?
    C1 H1A . 0.9300 ?
    C2 C3 . 1.361(7) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.383(7) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.378(6) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.370(6) ?
    C5 H5A . 0.9300 ?
    C7 C12 . 1.382(5) ?
    C7 C8 . 1.391(5) ?
    C7 H7A . 0.9300 ?
    C8 C9 . 1.384(5) ?
    C9 C10 . 1.394(5) ?
    C9 H9A . 0.9300 ?
    C10 C11 . 1.402(5) ?
    C10 C16 . 1.482(6) ?
    C11 C12 . 1.382(5) ?
    C11 C13 . 1.493(5) ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.483(5) ?
    C14 C15 . 1.388(5) ?
    C14 C20 . 1.398(5) ?
    C15 C17 . 1.379(5) ?
    C15 C16 . 1.494(5) ?
    C17 C18 . 1.390(5) ?
    C17 H17A . 0.9300 ?
    C18 C19 . 1.394(5) ?
    C19 C20 . 1.372(5) ?
    C19 H19A . 0.9300 ?
    C20 H20A . 0.9300 ?
    C21 C26 . 1.363(5) ?
    C21 C22 . 1.383(6) ?
    C22 C23 . 1.379(6) ?
    C22 H22A . 0.9300 ?
    C23 C24 . 1.371(6) ?
    C23 H23A . 0.9300 ?
    C24 C25 . 1.362(6) ?
    C24 H24A . 0.9300 ?
    C25 C26 . 1.386(6) ?
    C25 H25A . 0.9300 ?
    C26 H26A . 0.9300 ?
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
    O1 S1 O2 . . 120.75(19) ?
    O1 S1 N1 . . 108.8(2) ?
    O2 S1 N1 . . 106.02(19) ?
    O1 S1 C8 . . 106.36(19) ?
    O2 S1 C8 . . 107.9(2) ?
    N1 S1 C8 . . 106.22(19) ?
    O5 S2 O6 . . 120.37(19) ?
    O5 S2 N2 . . 110.50(18) ?
    O6 S2 N2 . . 104.67(19) ?
    O5 S2 C18 . . 107.33(19) ?
    O6 S2 C18 . . 108.5(2) ?
    N2 S2 C18 . . 104.34(18) ?
    C6 N1 S1 . . 122.1(3) ?
    C6 N1 H1B . . 119.0 ?
    S1 N1 H1B . . 119.0 ?
    C21 N2 S2 . . 121.8(3) ?
    C21 N2 H2B . . 119.1 ?
    S2 N2 H2B . . 119.1 ?
    C2 C1 C6 . . 118.6(5) ?
    C2 C1 H1A . . 120.7 ?
    C6 C1 H1A . . 120.7 ?
    C3 C2 C1 . . 121.3(6) ?
    C3 C2 H2A . . 119.3 ?
    C1 C2 H2A . . 119.3 ?
    C2 C3 C4 . . 119.2(6) ?
    C2 C3 H3A . . 120.4 ?
    C4 C3 H3A . . 120.4 ?
    C5 C4 C3 . . 120.7(6) ?
    C5 C4 H4A . . 119.6 ?
    C3 C4 H4A . . 119.6 ?
    C6 C5 C4 . . 119.8(5) ?
    C6 C5 H5A . . 120.1 ?
    C4 C5 H5A . . 120.1 ?
    C5 C6 C1 . . 120.3(5) ?
    C5 C6 N1 . . 120.5(5) ?
    C1 C6 N1 . . 119.2(5) ?
    C12 C7 C8 . . 119.6(4) ?
    C12 C7 H7A . . 120.2 ?
    C8 C7 H7A . . 120.2 ?
    C9 C8 C7 . . 120.9(4) ?
    C9 C8 S1 . . 120.7(3) ?
    C7 C8 S1 . . 118.4(3) ?
    C8 C9 C10 . . 119.5(4) ?
    C8 C9 H9A . . 120.3 ?
    C10 C9 H9A . . 120.3 ?
    C9 C10 C11 . . 119.5(4) ?
    C9 C10 C16 . . 119.6(4) ?
    C11 C10 C16 . . 121.0(4) ?
    C12 C11 C10 . . 120.3(4) ?
    C12 C11 C13 . . 119.0(4) ?
    C10 C11 C13 . . 120.7(4) ?
    C11 C12 C7 . . 120.3(4) ?
    C11 C12 H12A . . 119.9 ?
    C7 C12 H12A . . 119.9 ?
    O4 C13 C14 . . 121.6(4) ?
    O4 C13 C11 . . 120.6(4) ?
    C14 C13 C11 . . 117.8(4) ?
    C15 C14 C20 . . 120.0(4) ?
    C15 C14 C13 . . 121.3(4) ?
    C20 C14 C13 . . 118.7(4) ?
    C17 C15 C14 . . 120.0(4) ?
    C17 C15 C16 . . 119.0(4) ?
    C14 C15 C16 . . 121.0(4) ?
    O3 C16 C10 . . 121.2(4) ?
    O3 C16 C15 . . 120.9(4) ?
    C10 C16 C15 . . 117.9(4) ?
    C15 C17 C18 . . 120.0(4) ?
    C15 C17 H17A . . 120.0 ?
    C18 C17 H17A . . 120.0 ?
    C17 C18 C19 . . 120.2(4) ?
    C17 C18 S2 . . 121.2(3) ?
    C19 C18 S2 . . 118.4(3) ?
    C20 C19 C18 . . 119.8(4) ?
    C20 C19 H19A . . 120.1 ?
    C18 C19 H19A . . 120.1 ?
    C19 C20 C14 . . 120.1(4) ?
    C19 C20 H20A . . 120.0 ?
    C14 C20 H20A . . 120.0 ?
    C26 C21 C22 . . 119.7(4) ?
    C26 C21 N2 . . 122.4(4) ?
    C22 C21 N2 . . 117.9(4) ?
    C23 C22 C21 . . 120.7(4) ?
    C23 C22 H22A . . 119.7 ?
    C21 C22 H22A . . 119.7 ?
    C24 C23 C22 . . 119.4(5) ?
    C24 C23 H23A . . 120.3 ?
    C22 C23 H23A . . 120.3 ?
    C25 C24 C23 . . 119.8(5) ?
    C25 C24 H24A . . 120.1 ?
    C23 C24 H24A . . 120.1 ?
    C24 C25 C26 . . 121.3(5) ?
    C24 C25 H25A . . 119.4 ?
    C26 C25 H25A . . 119.4 ?
    C21 C26 C25 . . 119.1(5) ?
    C21 C26 H26A . . 120.4 ?
    C25 C26 H26A . . 120.4 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 S1 N1 C6 . . . . -47.7(4) ?
    O2 S1 N1 C6 . . . . -179.0(3) ?
    C8 S1 N1 C6 . . . . 66.5(4) ?
    O5 S2 N2 C21 . . . . 60.2(3) ?
    O6 S2 N2 C21 . . . . -168.9(3) ?
    C18 S2 N2 C21 . . . . -54.9(3) ?
    C6 C1 C2 C3 . . . . 0.8(7) ?
    C1 C2 C3 C4 . . . . -0.1(8) ?
    C2 C3 C4 C5 . . . . 0.6(8) ?
    C3 C4 C5 C6 . . . . -1.7(7) ?
    C4 C5 C6 C1 . . . . 2.4(7) ?
    C4 C5 C6 N1 . . . . -177.6(4) ?
    C2 C1 C6 C5 . . . . -1.9(7) ?
    C2 C1 C6 N1 . . . . 178.1(4) ?
    S1 N1 C6 C5 . . . . -102.5(4) ?
    S1 N1 C6 C1 . . . . 77.5(5) ?
    C12 C7 C8 C9 . . . . -1.1(6) ?
    C12 C7 C8 S1 . . . . 177.7(3) ?
    O1 S1 C8 C9 . . . . -164.6(3) ?
    O2 S1 C8 C9 . . . . -33.8(4) ?
    N1 S1 C8 C9 . . . . 79.5(4) ?
    O1 S1 C8 C7 . . . . 16.5(4) ?
    O2 S1 C8 C7 . . . . 147.4(3) ?
    N1 S1 C8 C7 . . . . -99.3(3) ?
    C7 C8 C9 C10 . . . . 0.7(6) ?
    S1 C8 C9 C10 . . . . -178.1(3) ?
    C8 C9 C10 C11 . . . . 0.3(6) ?
    C8 C9 C10 C16 . . . . -178.4(4) ?
    C9 C10 C11 C12 . . . . -0.8(6) ?
    C16 C10 C11 C12 . . . . 177.9(4) ?
    C9 C10 C11 C13 . . . . 178.6(4) ?
    C16 C10 C11 C13 . . . . -2.7(6) ?
    C10 C11 C12 C7 . . . . 0.3(6) ?
    C13 C11 C12 C7 . . . . -179.1(4) ?
    C8 C7 C12 C11 . . . . 0.6(6) ?
    C12 C11 C13 O4 . . . . -3.5(6) ?
    C10 C11 C13 O4 . . . . 177.2(4) ?
    C12 C11 C13 C14 . . . . 176.6(4) ?
    C10 C11 C13 C14 . . . . -2.8(6) ?
    O4 C13 C14 C15 . . . . -173.5(4) ?
    C11 C13 C14 C15 . . . . 6.4(6) ?
    O4 C13 C14 C20 . . . . 2.6(6) ?
    C11 C13 C14 C20 . . . . -177.5(4) ?
    C20 C14 C15 C17 . . . . -1.9(6) ?
    C13 C14 C15 C17 . . . . 174.1(4) ?
    C20 C14 C15 C16 . . . . 179.5(4) ?
    C13 C14 C15 C16 . . . . -4.5(6) ?
    C9 C10 C16 O3 . . . . 1.8(6) ?
    C11 C10 C16 O3 . . . . -177.0(4) ?
    C9 C10 C16 C15 . . . . -176.6(4) ?
    C11 C10 C16 C15 . . . . 4.7(6) ?
    C17 C15 C16 O3 . . . . 2.0(6) ?
    C14 C15 C16 O3 . . . . -179.4(4) ?
    C17 C15 C16 C10 . . . . -179.7(4) ?
    C14 C15 C16 C10 . . . . -1.1(6) ?
    C14 C15 C17 C18 . . . . 0.6(6) ?
    C16 C15 C17 C18 . . . . 179.3(4) ?
    C15 C17 C18 C19 . . . . 0.7(6) ?
    C15 C17 C18 S2 . . . . -174.6(3) ?
    O5 S2 C18 C17 . . . . -24.7(4) ?
    O6 S2 C18 C17 . . . . -156.2(3) ?
    N2 S2 C18 C17 . . . . 92.6(4) ?
    O5 S2 C18 C19 . . . . 160.0(3) ?
    O6 S2 C18 C19 . . . . 28.4(4) ?
    N2 S2 C18 C19 . . . . -82.7(3) ?
    C17 C18 C19 C20 . . . . -0.7(6) ?
    S2 C18 C19 C20 . . . . 174.7(3) ?
    C18 C19 C20 C14 . . . . -0.6(6) ?
    C15 C14 C20 C19 . . . . 1.9(6) ?
    C13 C14 C20 C19 . . . . -174.2(4) ?
    S2 N2 C21 C26 . . . . -43.2(5) ?
    S2 N2 C21 C22 . . . . 136.7(3) ?
    C26 C21 C22 C23 . . . . 1.3(7) ?
    N2 C21 C22 C23 . . . . -178.6(4) ?
    C21 C22 C23 C24 . . . . 0.6(7) ?
    C22 C23 C24 C25 . . . . -0.8(8) ?
    C23 C24 C25 C26 . . . . -0.7(8) ?
    C22 C21 C26 C25 . . . . -2.8(7) ?
    N2 C21 C26 C25 . . . . 177.0(4) ?
    C24 C25 C26 C21 . . . . 2.6(7) ?
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
    N2 H2B O4 3_677 0.86 2.55 3.110(4) 123
    N1 H1B O2 2_656 0.86 2.32 2.952(5) 131
    C19 H19A O6 3_687 0.93 2.35 3.164(5) 146
