##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2006-12-28
_journal_date_accepted     2007-01-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      2
_journal_page_first     o958
_journal_page_last     o960
_journal_paper_category     EO
_journal_coeditor_code     CV2177
_publ_contact_author_name     'Vasu'
_publ_contact_author_address
;
Vivekananda Degree College,
Bangalore 560 055, Karnataka
India
;
_publ_contact_author_email     v_sriranga@rediffmail.com
_publ_contact_author_fax     '?'
_publ_contact_author_phone     '(91)8022961479'
_publ_section_title
;\
4,5-Dimethyl-N-(2-methylphenyl)-2-{[(1E)-(3,4,5-trimethoxyphenyl)\
methylene]amino}thiophene-3-carboxamide
;
loop_
    _publ_author_name
    _publ_author_address
    'Vasu'
;
Vivekananda Degree College,
Bangalore 560 055, Karnataka
India
;
    'K. A. Nirmala'
;
Department of Physics,
Bangalore University,
Bangalore 560 056, Karnataka
India
;
    'Deepak Chopra'
;
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore 560 012, Karnataka
India
;
    'S. Mohan'
;
PES College of Pharmacy,
Hanumanthanagar,
Bangalore 560 050, Karnataka
India
;
    'J. Saravanan'
;
PES College of Pharmacy,
Bangalore 560 054, Karnataka
India
;
data_I
_chemical_name_systematic
;
4,5-Dimethyl-N-(2-methylphenyl)-2-{[(1E)-(3,4,5-
trimethoxyphenyl)methylene]amino}thiophene-3-carboxamide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H26 N2 O4 S'
_chemical_formula_sum     'C24 H26 N2 O4 S'
_chemical_formula_structural     ?
_chemical_formula_iupac     'C24 H26 N2 O4 S'
_chemical_formula_weight     438.54
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    x,y,z
    1/2-x,1/2+y,1/2-z
    -x,-y,-z
    1/2+x,1/2-y,1/2+z
_cell_length_a     7.1802(15)
_cell_length_b     16.064(3)
_cell_length_c     19.354(4)
_cell_angle_alpha     90
_cell_angle_beta     90.123(3)
_cell_angle_gamma     90
_cell_volume     2232.3(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     789
_cell_measurement_theta_min     1.4
_cell_measurement_theta_max     25.8
_cell_measurement_temperature     290(2)
_cell_special_details
; ?
;
_exptl_crystal_description     'block'
_exptl_crystal_colour     'orange'
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.25
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.305
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     928
_exptl_absorpt_coefficient_mu     0.178
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1997\\bbr010)'
_exptl_absorpt_correction_T_min     0.9090
_exptl_absorpt_correction_T_max     0.9568
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     290(2)
_diffrn_radiation_type     'MoKa'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     17378
_diffrn_reflns_av_R_equivalents     0.0433
_diffrn_reflns_av_sigmaI/netI     0.0372
_diffrn_reflns_theta_min     1.65
_diffrn_reflns_theta_max     27.33
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.923
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -20
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     23
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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 > 2sigma(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     4661
_reflns_number_gt     3427
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0638
_refine_ls_R_factor_gt     0.0453
_refine_ls_wR_factor_gt     0.1147
_refine_ls_wR_factor_ref     0.1231
_refine_ls_goodness_of_fit_ref     0.996
_refine_ls_restrained_S_all     0.996
_refine_ls_number_reflns     4661
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0751P)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     0.204
_refine_diff_density_min     -0.212
_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
    S S 0.1246 0.1234 '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'
    N N 0.0061 0.0033 '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'
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000\\bbr004)'
_computing_cell_refinement     'SAINT (Bruker, 2000\\bbr004)'
_computing_data_reduction     'SAINT'
_computing_structure_solution
                                 'SIR92 (Altomare et al.,  1993\\bbr002)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997\\bbr010)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997\\bbr005) and CAMERON (Watkin et al.,
1993\\bbr012)
;
_computing_publication_material     'PLATON (Spek, 2003\\bbr011)'
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_disorder_assembly
    _atom_site_disorder_group
    S S1 0.79552(6) 0.12532(3) 0.59327(2) 0.04953(16) Uani d . 1 . .
    O O1 0.7945(2) 0.18299(7) 0.34330(7) 0.0681(4) Uani d . 1 . .
    O O2 0.60464(19) -0.33445(7) 0.63362(6) 0.0607(3) Uani d . 1 . .
    O O3 0.58912(17) -0.39310(7) 0.50370(7) 0.0559(3) Uani d . 1 . .
    O O4 0.65983(18) -0.29731(8) 0.39584(6) 0.0609(3) Uani d . 1 . .
    N N1 0.75844(18) -0.00228(8) 0.49876(7) 0.0405(3) Uani d . 1 . .
    N N2 0.8044(3) 0.04604(10) 0.36426(8) 0.0598(5) Uani d . 1 . .
    C C1 0.7868(2) 0.08160(9) 0.51132(8) 0.0398(4) Uani d . 1 . .
    C C2 0.8073(2) 0.14209(9) 0.46089(8) 0.0397(4) Uani d . 1 . .
    C C3 0.8272(2) 0.22399(9) 0.48955(9) 0.0419(4) Uani d . 1 . .
    C C4 0.8215(2) 0.22443(9) 0.55984(9) 0.0461(4) Uani d . 1 . .
    C C5 0.8327(3) 0.29773(11) 0.60796(10) 0.0640(5) Uani d . 1 . .
    C C6 0.8517(2) 0.30258(10) 0.44868(10) 0.0534(4) Uani d . 1 . .
    C C7 0.8017(2) 0.12668(10) 0.38495(9) 0.0454(4) Uani d . 1 . .
    C C8 0.7605(3) 0.02088(10) 0.29551(9) 0.0556(5) Uani d . 1 . .
    C C9 0.5934(3) -0.01968(13) 0.28388(13) 0.0821(7) Uani d . 1 . .
    C C10 0.5457(4) -0.04441(16) 0.21793(15) 0.0973(8) Uani d . 1 . .
    C C11 0.6618(4) -0.02705(14) 0.16429(12) 0.0850(7) Uani d . 1 . .
    C C12 0.8274(3) 0.01193(12) 0.17601(10) 0.0709(6) Uani d . 1 . .
    C C13 0.8821(3) 0.03577(11) 0.24180(9) 0.0557(5) Uani d . 1 . .
    C C14 1.0684(3) 0.07440(16) 0.25384(12) 0.0818(7) Uani d . 1 . .
    C C15 0.7298(2) -0.05449(9) 0.54739(8) 0.0422(4) Uani d . 1 . .
    C C16 0.6974(2) -0.14242(9) 0.53524(8) 0.0394(4) Uani d . 1 . .
    C C17 0.6946(2) -0.17485(10) 0.46856(8) 0.0437(4) Uani d . 1 . .
    C C18 0.6636(2) -0.25902(10) 0.45855(9) 0.0444(4) Uani d . 1 . .
    C C19 0.6333(2) -0.31103(9) 0.51545(9) 0.0436(4) Uani d . 1 . .
    C C20 0.6355(2) -0.27837(10) 0.58159(9) 0.0441(4) Uani d . 1 . .
    C C21 0.6682(2) -0.19420(9) 0.59178(8) 0.0441(4) Uani d . 1 . .
    C C22 0.5863(3) -0.30381(13) 0.70125(10) 0.0746(6) Uani d . 1 . .
    C C23 0.7315(3) -0.45151(11) 0.51903(12) 0.0719(6) Uani d . 1 . .
    C C24 0.6835(3) -0.24665(12) 0.33638(10) 0.0709(6) Uani d . 1 . .
    H H2 0.8311 0.0082 0.3942 0.070 Uiso calc R 1 . .
    H H5A 0.9487 0.3263 0.6011 0.096 Uiso calc R 1 . .
    H H5B 0.8254 0.2787 0.6549 0.096 Uiso calc R 1 . .
    H H5C 0.7313 0.3351 0.5987 0.096 Uiso calc R 1 . .
    H H6A 0.8784 0.3479 0.4795 0.080 Uiso calc R 1 . .
    H H6B 0.7395 0.3143 0.4235 0.080 Uiso calc R 1 . .
    H H6C 0.9531 0.2959 0.4169 0.080 Uiso calc R 1 . .
    H H9 0.5132 -0.0303 0.3205 0.098 Uiso calc R 1 . .
    H H10 0.4347 -0.0728 0.2101 0.117 Uiso calc R 1 . .
    H H11 0.6280 -0.0418 0.1195 0.102 Uiso calc R 1 . .
    H H12 0.9058 0.0228 0.1389 0.085 Uiso calc R 1 . .
    H H14A 1.0529 0.1321 0.2655 0.123 Uiso calc R 1 . .
    H H14B 1.1420 0.0699 0.2126 0.123 Uiso calc R 1 . .
    H H14C 1.1303 0.0461 0.2911 0.123 Uiso calc R 1 . .
    H H15 0.7298 -0.0352 0.5927 0.051 Uiso calc R 1 . .
    H H17 0.7135 -0.1400 0.4308 0.052 Uiso calc R 1 . .
    H H21 0.6707 -0.1724 0.6363 0.053 Uiso calc R 1 . .
    H H22A 0.7031 -0.2811 0.7164 0.112 Uiso calc R 1 . .
    H H22B 0.5503 -0.3483 0.7315 0.112 Uiso calc R 1 . .
    H H22C 0.4928 -0.2611 0.7021 0.112 Uiso calc R 1 . .
    H H23A 0.8374 -0.4410 0.4901 0.108 Uiso calc R 1 . .
    H H23B 0.6861 -0.5068 0.5107 0.108 Uiso calc R 1 . .
    H H23C 0.7673 -0.4462 0.5666 0.108 Uiso calc R 1 . .
    H H24A 0.5808 -0.2086 0.3326 0.106 Uiso calc R 1 . .
    H H24B 0.6881 -0.2812 0.2960 0.106 Uiso calc R 1 . .
    H H24C 0.7976 -0.2158 0.3404 0.106 Uiso calc R 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 C4 . 1.7287(17) ?
    S1 C1 . 1.7356(16) ?
    O3 C19 . 1.3748(18) ?
    O3 C23 . 1.419(2) ?
    O2 C20 . 1.3697(19) ?
    O2 C22 . 1.405(2) ?
    O4 C18 . 1.361(2) ?
    O4 C24 . 1.420(2) ?
    N1 C15 . 1.278(2) ?
    N1 C1 . 1.3841(19) ?
    O1 C7 . 1.2125(19) ?
    N2 C7 . 1.356(2) ?
    N2 C8 . 1.425(2) ?
    N2 H2 . 0.8600 ?
    C1 C2 . 1.385(2) ?
    C19 C20 . 1.383(2) ?
    C19 C18 . 1.400(2) ?
    C16 C21 . 1.391(2) ?
    C16 C17 . 1.392(2) ?
    C16 C15 . 1.451(2) ?
    C2 C3 . 1.435(2) ?
    C2 C7 . 1.491(2) ?
    C20 C21 . 1.386(2) ?
    C3 C4 . 1.361(2) ?
    C3 C6 . 1.500(2) ?
    C17 C18 . 1.384(2) ?
    C17 H17 . 0.9300 ?
    C21 H21 . 0.9300 ?
    C15 H15 . 0.9300 ?
    C8 C13 . 1.380(3) ?
    C8 C9 . 1.384(3) ?
    C4 C5 . 1.503(2) ?
    C6 H6A . 0.9600 ?
    C6 H6B . 0.9600 ?
    C6 H6C . 0.9600 ?
    C13 C12 . 1.386(3) ?
    C13 C14 . 1.493(3) ?
    C5 H5A . 0.9600 ?
    C5 H5B . 0.9600 ?
    C5 H5C . 0.9600 ?
    C12 C11 . 1.363(3) ?
    C12 H12 . 0.9300 ?
    C24 H24A . 0.9600 ?
    C24 H24B . 0.9600 ?
    C24 H24C . 0.9600 ?
    C22 H22A . 0.9600 ?
    C22 H22B . 0.9600 ?
    C22 H22C . 0.9600 ?
    C23 H23A . 0.9600 ?
    C23 H23B . 0.9600 ?
    C23 H23C . 0.9600 ?
    C9 C10 . 1.379(3) ?
    C9 H9 . 0.9300 ?
    C11 C10 . 1.362(3) ?
    C11 H11 . 0.9300 ?
    C10 H10 . 0.9300 ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 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
    C4 S1 C1 . . 91.96(8) ?
    C19 O3 C23 . . 115.77(13) ?
    C20 O2 C22 . . 117.99(14) ?
    C18 O4 C24 . . 117.48(14) ?
    C15 N1 C1 . . 122.27(14) ?
    C7 N2 C8 . . 122.82(15) ?
    C7 N2 H2 . . 118.6 ?
    C8 N2 H2 . . 118.6 ?
    N1 C1 C2 . . 125.09(14) ?
    N1 C1 S1 . . 124.04(12) ?
    C2 C1 S1 . . 110.86(12) ?
    O3 C19 C20 . . 121.26(15) ?
    O3 C19 C18 . . 118.62(15) ?
    C20 C19 C18 . . 119.97(14) ?
    C21 C16 C17 . . 120.25(15) ?
    C21 C16 C15 . . 118.66(14) ?
    C17 C16 C15 . . 121.09(14) ?
    C1 C2 C3 . . 112.39(15) ?
    C1 C2 C7 . . 125.12(14) ?
    C3 C2 C7 . . 122.45(14) ?
    O2 C20 C19 . . 115.38(14) ?
    O2 C20 C21 . . 124.41(16) ?
    C19 C20 C21 . . 120.22(15) ?
    C4 C3 C2 . . 112.83(14) ?
    C4 C3 C6 . . 121.80(15) ?
    C2 C3 C6 . . 125.37(16) ?
    C18 C17 C16 . . 119.75(15) ?
    C18 C17 H17 . . 120.1 ?
    C16 C17 H17 . . 120.1 ?
    O1 C7 N2 . . 121.28(16) ?
    O1 C7 C2 . . 122.12(15) ?
    N2 C7 C2 . . 116.59(14) ?
    C20 C21 C16 . . 119.84(15) ?
    C20 C21 H21 . . 120.1 ?
    C16 C21 H21 . . 120.1 ?
    N1 C15 C16 . . 123.11(15) ?
    N1 C15 H15 . . 118.4 ?
    C16 C15 H15 . . 118.4 ?
    C13 C8 C9 . . 120.51(19) ?
    C13 C8 N2 . . 121.01(18) ?
    C9 C8 N2 . . 118.39(19) ?
    O4 C18 C17 . . 124.64(15) ?
    O4 C18 C19 . . 115.40(15) ?
    C17 C18 C19 . . 119.96(15) ?
    C3 C4 C5 . . 128.38(16) ?
    C3 C4 S1 . . 111.94(12) ?
    C5 C4 S1 . . 119.68(14) ?
    C3 C6 H6A . . 109.5 ?
    C3 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    C3 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
    C8 C13 C12 . . 117.88(19) ?
    C8 C13 C14 . . 121.46(18) ?
    C12 C13 C14 . . 120.65(19) ?
    C4 C5 H5A . . 109.5 ?
    C4 C5 H5B . . 109.5 ?
    H5A C5 H5B . . 109.5 ?
    C4 C5 H5C . . 109.5 ?
    H5A C5 H5C . . 109.5 ?
    H5B C5 H5C . . 109.5 ?
    C11 C12 C13 . . 121.7(2) ?
    C11 C12 H12 . . 119.2 ?
    C13 C12 H12 . . 119.2 ?
    O4 C24 H24A . . 109.5 ?
    O4 C24 H24B . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    O4 C24 H24C . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    O2 C22 H22A . . 109.5 ?
    O2 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    O2 C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 109.5 ?
    O3 C23 H23A . . 109.5 ?
    O3 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    O3 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
    C10 C9 C8 . . 120.2(2) ?
    C10 C9 H9 . . 119.9 ?
    C8 C9 H9 . . 119.9 ?
    C10 C11 C12 . . 120.2(2) ?
    C10 C11 H11 . . 119.9 ?
    C12 C11 H11 . . 119.9 ?
    C11 C10 C9 . . 119.5(2) ?
    C11 C10 H10 . . 120.2 ?
    C9 C10 H10 . . 120.2 ?
    C13 C14 H14A . . 109.5 ?
    C13 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C13 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 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
    C15 N1 C1 C2 . . . . -175.81(16) ?
    C15 N1 C1 S1 . . . . 2.4(2) ?
    C4 S1 C1 N1 . . . . -177.28(14) ?
    C4 S1 C1 C2 . . . . 1.18(13) ?
    C23 O3 C19 C20 . . . . -76.9(2) ?
    C23 O3 C19 C18 . . . . 107.54(19) ?
    N1 C1 C2 C3 . . . . 177.59(14) ?
    S1 C1 C2 C3 . . . . -0.85(17) ?
    N1 C1 C2 C7 . . . . 0.1(3) ?
    S1 C1 C2 C7 . . . . -178.31(13) ?
    C22 O2 C20 C19 . . . . -173.62(16) ?
    C22 O2 C20 C21 . . . . 6.7(3) ?
    O3 C19 C20 O2 . . . . 4.6(2) ?
    C18 C19 C20 O2 . . . . -179.82(14) ?
    O3 C19 C20 C21 . . . . -175.65(15) ?
    C18 C19 C20 C21 . . . . -0.1(3) ?
    C1 C2 C3 C4 . . . . -0.1(2) ?
    C7 C2 C3 C4 . . . . 177.47(15) ?
    C1 C2 C3 C6 . . . . 179.93(15) ?
    C7 C2 C3 C6 . . . . -2.5(2) ?
    C21 C16 C17 C18 . . . . -0.5(2) ?
    C15 C16 C17 C18 . . . . 179.84(15) ?
    C8 N2 C7 O1 . . . . -13.5(3) ?
    C8 N2 C7 C2 . . . . 166.32(17) ?
    C1 C2 C7 O1 . . . . 169.57(17) ?
    C3 C2 C7 O1 . . . . -7.6(3) ?
    C1 C2 C7 N2 . . . . -10.3(2) ?
    C3 C2 C7 N2 . . . . 172.52(16) ?
    O2 C20 C21 C16 . . . . -179.87(15) ?
    C19 C20 C21 C16 . . . . 0.4(2) ?
    C17 C16 C21 C20 . . . . -0.1(2) ?
    C15 C16 C21 C20 . . . . 179.54(15) ?
    C1 N1 C15 C16 . . . . 179.18(14) ?
    C21 C16 C15 N1 . . . . 179.80(15) ?
    C17 C16 C15 N1 . . . . -0.5(2) ?
    C7 N2 C8 C13 . . . . 72.7(3) ?
    C7 N2 C8 C9 . . . . -107.9(2) ?
    C24 O4 C18 C17 . . . . -2.0(3) ?
    C24 O4 C18 C19 . . . . 177.84(16) ?
    C16 C17 C18 O4 . . . . -179.32(15) ?
    C16 C17 C18 C19 . . . . 0.8(2) ?
    O3 C19 C18 O4 . . . . -4.7(2) ?
    C20 C19 C18 O4 . . . . 179.60(14) ?
    O3 C19 C18 C17 . . . . 175.14(14) ?
    C20 C19 C18 C17 . . . . -0.5(2) ?
    C2 C3 C4 C5 . . . . -178.40(16) ?
    C6 C3 C4 C5 . . . . 1.6(3) ?
    C2 C3 C4 S1 . . . . 0.96(19) ?
    C6 C3 C4 S1 . . . . -179.04(12) ?
    C1 S1 C4 C3 . . . . -1.23(14) ?
    C1 S1 C4 C5 . . . . 178.19(15) ?
    C9 C8 C13 C12 . . . . 2.7(3) ?
    N2 C8 C13 C12 . . . . -177.90(17) ?
    C9 C8 C13 C14 . . . . -176.0(2) ?
    N2 C8 C13 C14 . . . . 3.4(3) ?
    C8 C13 C12 C11 . . . . -1.8(3) ?
    C14 C13 C12 C11 . . . . 177.0(2) ?
    C13 C8 C9 C10 . . . . -1.1(3) ?
    N2 C8 C9 C10 . . . . 179.5(2) ?
    C13 C12 C11 C10 . . . . -0.8(4) ?
    C12 C11 C10 C9 . . . . 2.4(4) ?
    C8 C9 C10 C11 . . . . -1.5(4) ?
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
    N2 H2 N1 1_555 0.86 2.10 2.737(2) 130 yes
    C22 H22C O1 3_656 0.96 2.57 3.459(3) 155 yes
    C23 H23B O3 3_646 0.96 2.56 3.424(3) 150 yes
