##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2010-02-24
_journal_date_accepted     2010-03-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      4
_journal_page_first     o793
_journal_page_last     o793
_journal_paper_category     QO
_journal_coeditor_code     FL2294
_publ_contact_author_name     'Rizvan K. Askerov'
_publ_contact_author_address
;
Baku State University, Z. Khalilov St. 23, Baku, AZ-1148, Azerbaijan
;
_publ_contact_author_email     'vkh@xray.ineos.ac.ru'
_publ_contact_author_fax     '+7(499)1355085'
_publ_contact_author_phone     '+7(499)1359343'
_publ_section_title
;
N,N'-Bis(2-aminophenyl)-3,4-diphenylthiophene-2,5-dicarboxamide
acetonitrile solvate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Rizvan K. Askerov' .
;
Baku State University,
Z. Khalilov St 23, Baku AZ-1148, Azerbaijan
;
    'Vladimir V. Roznyatovsky' .
;
Chemistry Department, M. V. Lomonosov Moscow State University,
Leninskie gory 1/3, Moscow 119991, Russian Federation
;
    'Evgeny A. Katayev' .
;
A. N. Nesmeyanov Institute of Organoelement Compounds,
Russian Academy of Sciences,
Vavilov St 28, B-334, Moscow 119991, Russian Federation
;
    'Abel M. Maharramov' .
;
Baku State University,
Z. Khalilov St 23, Baku AZ-1148, Azerbaijan
;
    'Victor N. Khrustalev' .
;
A. N. Nesmeyanov Institute of Organoelement Compounds,
Russian Academy of Sciences,
Vavilov St 28, B-334, Moscow 119991, Russian Federation
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
N,N'-Bis(2-aminophenyl)-3,4-diphenylthiophene-2,5-dicarboxamide
acetonitrile solvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C30 H24 N4 O2 S, C2 H3 N'
_chemical_formula_sum     'C32 H27 N5 O2 S'
_chemical_formula_iupac     'C30 H24 N4 O2 S, C2 H3 N'
_chemical_formula_weight     545.65
_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     9.0314(9)
_cell_length_b     11.5470(11)
_cell_length_c     13.0140(12)
_cell_angle_alpha     93.206(2)
_cell_angle_beta     92.504(2)
_cell_angle_gamma     90.017(2)
_cell_volume     1353.7(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     7103
_cell_measurement_theta_min     2.3
_cell_measurement_theta_max     28.0
_cell_measurement_temperature     120(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.24
_exptl_crystal_size_mid     0.21
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.339
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     572
_exptl_absorpt_coefficient_mu     0.160
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1998)'
_exptl_absorpt_correction_T_min     0.965
_exptl_absorpt_correction_T_max     0.972
_exptl_special_details
;
;
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'normal-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART 1K CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     13964
_diffrn_reflns_av_R_equivalents     0.0177
_diffrn_reflns_av_sigmaI/netI     0.0256
_diffrn_reflns_theta_min     2.26
_diffrn_reflns_theta_max     28.05
_diffrn_reflns_theta_full     28.05
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full     0.989
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     17
_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     6491
_reflns_number_gt     5153
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0595
_refine_ls_R_factor_gt     0.0479
_refine_ls_wR_factor_gt     0.1151
_refine_ls_wR_factor_ref     0.1221
_refine_ls_goodness_of_fit_ref     1.005
_refine_ls_restrained_S_all     1.005
_refine_ls_number_reflns     6491
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w=1/[σ²(Fo²)+(0.06P)²+0.82P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.403
_refine_diff_density_min     -0.264
_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     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 1998)'
_computing_data_reduction     'SAINT-Plus (Bruker, 1998)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (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_disorder_assembly
    _atom_site_disorder_group
    S S1 0.32334(4) 0.62254(3) 0.58968(3) 0.02296(11) Uani d . 1 . .
    O O1 0.24008(14) 0.49411(10) 0.75610(9) 0.0285(3) Uani d . 1 . .
    O O2 0.35642(14) 0.83180(10) 0.48613(9) 0.0309(3) Uani d . 1 . .
    N N1 0.23655(15) 0.31177(11) 0.68036(10) 0.0241(3) Uani d . 1 . .
    H H1 0.2481 0.2662 0.6220 0.029 Uiso d R 1 . .
    N N2 0.42197(16) 0.33682(12) 0.86449(11) 0.0276(3) Uani d . 1 . .
    H H2A 0.4023 0.4114 0.8488 0.033 Uiso d R 1 . .
    H H2B 0.4786 0.3342 0.9242 0.033 Uiso d R 1 . .
    N N3 0.40740(15) 0.75501(11) 0.32722(10) 0.0239(3) Uani d . 1 . .
    H H3 0.4154 0.6902 0.2858 0.029 Uiso d R 1 . .
    N N4 0.62869(16) 0.91705(12) 0.41468(11) 0.0281(3) Uani d . 1 . .
    H H4A 0.5702 0.8894 0.4633 0.034 Uiso d R 1 . .
    H H4B 0.6792 0.9802 0.4416 0.034 Uiso d R 1 . .
    C C1 0.26943(17) 0.47972(13) 0.57739(12) 0.0225(3) Uani d . 1 . .
    C C2 0.25071(17) 0.43918(13) 0.47550(12) 0.0216(3) Uani d . 1 . .
    C C3 0.28338(17) 0.52709(13) 0.40610(12) 0.0217(3) Uani d . 1 . .
    C C4 0.32623(17) 0.63027(14) 0.45839(12) 0.0225(3) Uani d . 1 . .
    C C5 0.24737(17) 0.42824(14) 0.67855(12) 0.0229(3) Uani d . 1 . .
    C C6 0.20591(18) 0.25151(13) 0.77046(12) 0.0238(3) Uani d . 1 . .
    C C7 0.29838(18) 0.26348(14) 0.86012(12) 0.0250(3) Uani d . 1 . .
    C C8 0.2672(2) 0.19380(15) 0.94138(13) 0.0308(4) Uani d . 1 . .
    H H8 0.3280 0.1996 1.0029 0.037 Uiso calc R 1 . .
    C C9 0.1493(2) 0.11687(16) 0.93351(14) 0.0346(4) Uani d . 1 . .
    H H9 0.1306 0.0703 0.9895 0.042 Uiso calc R 1 . .
    C C10 0.0585(2) 0.10680(16) 0.84531(15) 0.0336(4) Uani d . 1 . .
    H H10 -0.0227 0.0541 0.8404 0.040 Uiso calc R 1 . .
    C C11 0.08769(19) 0.17493(14) 0.76388(13) 0.0283(3) Uani d . 1 . .
    H H11 0.0257 0.1688 0.7029 0.034 Uiso calc R 1 . .
    C C12 0.19053(17) 0.32216(13) 0.44120(12) 0.0221(3) Uani d . 1 . .
    C C13 0.04857(18) 0.29170(14) 0.46735(13) 0.0263(3) Uani d . 1 . .
    H H13 -0.0102 0.3464 0.5045 0.032 Uiso calc R 1 . .
    C C14 -0.0081(2) 0.18195(15) 0.43950(14) 0.0314(4) Uani d . 1 . .
    H H14 -0.1044 0.1614 0.4589 0.038 Uiso calc R 1 . .
    C C15 0.0755(2) 0.10268(15) 0.38373(14) 0.0323(4) Uani d . 1 . .
    H H15 0.0366 0.0276 0.3651 0.039 Uiso calc R 1 . .
    C C16 0.2158(2) 0.13241(15) 0.35487(14) 0.0306(4) Uani d . 1 . .
    H H16 0.2724 0.0784 0.3154 0.037 Uiso calc R 1 . .
    C C17 0.27350(19) 0.24181(14) 0.38395(13) 0.0269(3) Uani d . 1 . .
    H H17 0.3701 0.2619 0.3647 0.032 Uiso calc R 1 . .
    C C18 0.25880(17) 0.51370(13) 0.29169(12) 0.0225(3) Uani d . 1 . .
    C C19 0.3573(2) 0.45298(15) 0.22964(13) 0.0282(3) Uani d . 1 . .
    H H19 0.4423 0.4177 0.2600 0.034 Uiso calc R 1 . .
    C C20 0.3317(2) 0.44371(16) 0.12320(14) 0.0343(4) Uani d . 1 . .
    H H20 0.3991 0.4015 0.0814 0.041 Uiso calc R 1 . .
    C C21 0.2092(2) 0.49542(17) 0.07780(14) 0.0360(4) Uani d . 1 . .
    H H21 0.1922 0.4888 0.0051 0.043 Uiso calc R 1 . .
    C C22 0.1116(2) 0.55669(18) 0.13886(15) 0.0383(4) Uani d . 1 . .
    H H22 0.0277 0.5928 0.1080 0.046 Uiso calc R 1 . .
    C C23 0.1357(2) 0.56590(16) 0.24561(13) 0.0307(4) Uani d . 1 . .
    H H23 0.0679 0.6080 0.2871 0.037 Uiso calc R 1 . .
    C C24 0.36380(17) 0.74725(13) 0.42408(12) 0.0229(3) Uani d . 1 . .
    C C25 0.43963(18) 0.86137(13) 0.28064(12) 0.0240(3) Uani d . 1 . .
    C C26 0.54734(18) 0.93901(14) 0.32371(13) 0.0249(3) Uani d . 1 . .
    C C27 0.5790(2) 1.03668(15) 0.26837(14) 0.0319(4) Uani d . 1 . .
    H H27 0.6484 1.0927 0.2970 0.038 Uiso calc R 1 . .
    C C28 0.5105(2) 1.05222(16) 0.17287(15) 0.0363(4) Uani d . 1 . .
    H H28 0.5352 1.1178 0.1360 0.044 Uiso calc R 1 . .
    C C29 0.4066(2) 0.97321(16) 0.13054(14) 0.0346(4) Uani d . 1 . .
    H H29 0.3604 0.9839 0.0647 0.041 Uiso calc R 1 . .
    C C30 0.37053(19) 0.87819(15) 0.18545(13) 0.0282(3) Uani d . 1 . .
    H H30 0.2979 0.8243 0.1576 0.034 Uiso calc R 1 . .
    N N5 0.3348(2) 0.71107(17) 0.94378(15) 0.0518(5) Uani d . 1 . .
    C C31 0.2246(3) 0.71979(17) 0.89885(16) 0.0402(5) Uani d . 1 . .
    C C32 0.0842(3) 0.7313(2) 0.8419(2) 0.0555(6) Uani d . 1 . .
    H H32A 0.0772 0.6723 0.7847 0.083 Uiso calc R 1 . .
    H H32B 0.0027 0.7209 0.8878 0.083 Uiso calc R 1 . .
    H H32C 0.0778 0.8087 0.8146 0.083 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 C1 . 1.7162(16) ?
    S1 C4 . 1.7171(16) ?
    O1 C5 . 1.2334(19) ?
    O2 C24 . 1.2354(19) ?
    N1 C5 . 1.350(2) ?
    N1 C6 . 1.434(2) ?
    N1 H1 . 0.9092 ?
    N2 C7 . 1.398(2) ?
    N2 H2A . 0.9120 ?
    N2 H2B . 0.9136 ?
    N3 C24 . 1.345(2) ?
    N3 C25 . 1.435(2) ?
    N3 H3 . 0.9029 ?
    N4 C26 . 1.401(2) ?
    N4 H4A . 0.9125 ?
    N4 H4B . 0.9060 ?
    C1 C2 . 1.384(2) ?
    C1 C5 . 1.495(2) ?
    C2 C3 . 1.435(2) ?
    C2 C12 . 1.494(2) ?
    C3 C4 . 1.385(2) ?
    C3 C18 . 1.495(2) ?
    C4 C24 . 1.490(2) ?
    C6 C11 . 1.383(2) ?
    C6 C7 . 1.405(2) ?
    C7 C8 . 1.402(2) ?
    C8 C9 . 1.383(3) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.381(3) ?
    C9 H9 . 0.9500 ?
    C10 C11 . 1.389(2) ?
    C10 H10 . 0.9500 ?
    C11 H11 . 0.9500 ?
    C12 C13 . 1.391(2) ?
    C12 C17 . 1.396(2) ?
    C13 C14 . 1.390(2) ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.381(3) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.386(3) ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.393(2) ?
    C16 H16 . 0.9500 ?
    C17 H17 . 0.9500 ?
    C18 C19 . 1.391(2) ?
    C18 C23 . 1.393(2) ?
    C19 C20 . 1.392(2) ?
    C19 H19 . 0.9500 ?
    C20 C21 . 1.383(3) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.381(3) ?
    C21 H21 . 0.9500 ?
    C22 C23 . 1.395(2) ?
    C22 H22 . 0.9500 ?
    C23 H23 . 0.9500 ?
    C25 C30 . 1.386(2) ?
    C25 C26 . 1.400(2) ?
    C26 C27 . 1.407(2) ?
    C27 C28 . 1.385(3) ?
    C27 H27 . 0.9500 ?
    C28 C29 . 1.384(3) ?
    C28 H28 . 0.9500 ?
    C29 C30 . 1.389(2) ?
    C29 H29 . 0.9500 ?
    C30 H30 . 0.9500 ?
    N5 C31 . 1.139(3) ?
    C31 C32 . 1.451(3) ?
    C32 H32A . 0.9800 ?
    C32 H32B . 0.9800 ?
    C32 H32C . 0.9800 ?
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
    C1 S1 C4 . . 91.55(8) ?
    C5 N1 C6 . . 124.09(13) ?
    C5 N1 H1 . . 120.3 ?
    C6 N1 H1 . . 115.6 ?
    C7 N2 H2A . . 114.9 ?
    C7 N2 H2B . . 113.7 ?
    H2A N2 H2B . . 111.3 ?
    C24 N3 C25 . . 124.93(13) ?
    C24 N3 H3 . . 119.9 ?
    C25 N3 H3 . . 115.2 ?
    C26 N4 H4A . . 112.0 ?
    C26 N4 H4B . . 112.6 ?
    H4A N4 H4B . . 109.5 ?
    C2 C1 C5 . . 134.26(14) ?
    C2 C1 S1 . . 112.53(12) ?
    C5 C1 S1 . . 113.16(11) ?
    C1 C2 C3 . . 111.71(14) ?
    C1 C2 C12 . . 124.44(14) ?
    C3 C2 C12 . . 123.63(14) ?
    C4 C3 C2 . . 111.76(14) ?
    C4 C3 C18 . . 123.61(14) ?
    C2 C3 C18 . . 124.32(14) ?
    C3 C4 C24 . . 133.19(14) ?
    C3 C4 S1 . . 112.44(12) ?
    C24 C4 S1 . . 114.22(11) ?
    O1 C5 N1 . . 123.27(15) ?
    O1 C5 C1 . . 118.49(14) ?
    N1 C5 C1 . . 118.25(14) ?
    C11 C6 C7 . . 120.89(15) ?
    C11 C6 N1 . . 117.59(15) ?
    C7 C6 N1 . . 121.37(15) ?
    N2 C7 C8 . . 121.83(15) ?
    N2 C7 C6 . . 120.62(15) ?
    C8 C7 C6 . . 117.42(15) ?
    C9 C8 C7 . . 121.12(16) ?
    C9 C8 H8 . . 119.4 ?
    C7 C8 H8 . . 119.4 ?
    C10 C9 C8 . . 120.84(17) ?
    C10 C9 H9 . . 119.6 ?
    C8 C9 H9 . . 119.6 ?
    C9 C10 C11 . . 118.92(17) ?
    C9 C10 H10 . . 120.5 ?
    C11 C10 H10 . . 120.5 ?
    C6 C11 C10 . . 120.80(16) ?
    C6 C11 H11 . . 119.6 ?
    C10 C11 H11 . . 119.6 ?
    C13 C12 C17 . . 118.89(15) ?
    C13 C12 C2 . . 119.39(14) ?
    C17 C12 C2 . . 121.72(14) ?
    C14 C13 C12 . . 120.54(16) ?
    C14 C13 H13 . . 119.7 ?
    C12 C13 H13 . . 119.7 ?
    C15 C14 C13 . . 120.11(16) ?
    C15 C14 H14 . . 119.9 ?
    C13 C14 H14 . . 119.9 ?
    C14 C15 C16 . . 120.17(16) ?
    C14 C15 H15 . . 119.9 ?
    C16 C15 H15 . . 119.9 ?
    C15 C16 C17 . . 119.79(16) ?
    C15 C16 H16 . . 120.1 ?
    C17 C16 H16 . . 120.1 ?
    C16 C17 C12 . . 120.48(16) ?
    C16 C17 H17 . . 119.8 ?
    C12 C17 H17 . . 119.8 ?
    C19 C18 C23 . . 119.01(15) ?
    C19 C18 C3 . . 121.86(15) ?
    C23 C18 C3 . . 119.11(14) ?
    C18 C19 C20 . . 120.21(16) ?
    C18 C19 H19 . . 119.9 ?
    C20 C19 H19 . . 119.9 ?
    C21 C20 C19 . . 120.58(17) ?
    C21 C20 H20 . . 119.7 ?
    C19 C20 H20 . . 119.7 ?
    C22 C21 C20 . . 119.51(17) ?
    C22 C21 H21 . . 120.2 ?
    C20 C21 H21 . . 120.2 ?
    C21 C22 C23 . . 120.36(18) ?
    C21 C22 H22 . . 119.8 ?
    C23 C22 H22 . . 119.8 ?
    C18 C23 C22 . . 120.32(17) ?
    C18 C23 H23 . . 119.8 ?
    C22 C23 H23 . . 119.8 ?
    O2 C24 N3 . . 123.20(15) ?
    O2 C24 C4 . . 118.76(14) ?
    N3 C24 C4 . . 118.02(14) ?
    C30 C25 C26 . . 121.14(15) ?
    C30 C25 N3 . . 116.87(14) ?
    C26 C25 N3 . . 121.66(15) ?
    C25 C26 N4 . . 121.71(15) ?
    C25 C26 C27 . . 117.49(16) ?
    N4 C26 C27 . . 120.64(15) ?
    C28 C27 C26 . . 120.95(16) ?
    C28 C27 H27 . . 119.5 ?
    C26 C27 H27 . . 119.5 ?
    C29 C28 C27 . . 120.68(17) ?
    C29 C28 H28 . . 119.7 ?
    C27 C28 H28 . . 119.7 ?
    C28 C29 C30 . . 119.16(17) ?
    C28 C29 H29 . . 120.4 ?
    C30 C29 H29 . . 120.4 ?
    C25 C30 C29 . . 120.52(16) ?
    C25 C30 H30 . . 119.7 ?
    C29 C30 H30 . . 119.7 ?
    N5 C31 C32 . . 179.8(3) ?
    C31 C32 H32A . . 109.5 ?
    C31 C32 H32B . . 109.5 ?
    H32A C32 H32B . . 109.5 ?
    C31 C32 H32C . . 109.5 ?
    H32A C32 H32C . . 109.5 ?
    H32B C32 H32C . . 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
    C4 S1 C1 C2 . . . . -1.32(13) ?
    C4 S1 C1 C5 . . . . -179.05(12) ?
    C5 C1 C2 C3 . . . . 177.89(16) ?
    S1 C1 C2 C3 . . . . 0.80(17) ?
    C5 C1 C2 C12 . . . . 3.2(3) ?
    S1 C1 C2 C12 . . . . -173.88(12) ?
    C1 C2 C3 C4 . . . . 0.33(19) ?
    C12 C2 C3 C4 . . . . 175.06(14) ?
    C1 C2 C3 C18 . . . . -173.50(14) ?
    C12 C2 C3 C18 . . . . 1.2(2) ?
    C2 C3 C4 C24 . . . . -176.42(16) ?
    C18 C3 C4 C24 . . . . -2.5(3) ?
    C2 C3 C4 S1 . . . . -1.32(17) ?
    C18 C3 C4 S1 . . . . 172.56(12) ?
    C1 S1 C4 C3 . . . . 1.51(13) ?
    C1 S1 C4 C24 . . . . 177.59(12) ?
    C6 N1 C5 O1 . . . . 4.2(3) ?
    C6 N1 C5 C1 . . . . -175.83(14) ?
    C2 C1 C5 O1 . . . . -163.05(17) ?
    S1 C1 C5 O1 . . . . 14.02(19) ?
    C2 C1 C5 N1 . . . . 17.0(3) ?
    S1 C1 C5 N1 . . . . -165.92(12) ?
    C5 N1 C6 C11 . . . . 125.82(17) ?
    C5 N1 C6 C7 . . . . -58.5(2) ?
    C11 C6 C7 N2 . . . . 176.85(15) ?
    N1 C6 C7 N2 . . . . 1.3(2) ?
    C11 C6 C7 C8 . . . . 0.9(2) ?
    N1 C6 C7 C8 . . . . -174.68(14) ?
    N2 C7 C8 C9 . . . . -176.27(16) ?
    C6 C7 C8 C9 . . . . -0.4(3) ?
    C7 C8 C9 C10 . . . . -0.3(3) ?
    C8 C9 C10 C11 . . . . 0.4(3) ?
    C7 C6 C11 C10 . . . . -0.8(3) ?
    N1 C6 C11 C10 . . . . 174.92(15) ?
    C9 C10 C11 C6 . . . . 0.2(3) ?
    C1 C2 C12 C13 . . . . 59.9(2) ?
    C3 C2 C12 C13 . . . . -114.13(18) ?
    C1 C2 C12 C17 . . . . -119.63(18) ?
    C3 C2 C12 C17 . . . . 66.3(2) ?
    C17 C12 C13 C14 . . . . 1.8(2) ?
    C2 C12 C13 C14 . . . . -177.74(15) ?
    C12 C13 C14 C15 . . . . -1.2(3) ?
    C13 C14 C15 C16 . . . . -0.3(3) ?
    C14 C15 C16 C17 . . . . 1.2(3) ?
    C15 C16 C17 C12 . . . . -0.6(3) ?
    C13 C12 C17 C16 . . . . -0.9(2) ?
    C2 C12 C17 C16 . . . . 178.63(15) ?
    C4 C3 C18 C19 . . . . 107.51(19) ?
    C2 C3 C18 C19 . . . . -79.4(2) ?
    C4 C3 C18 C23 . . . . -70.9(2) ?
    C2 C3 C18 C23 . . . . 102.24(19) ?
    C23 C18 C19 C20 . . . . -0.7(3) ?
    C3 C18 C19 C20 . . . . -179.11(15) ?
    C18 C19 C20 C21 . . . . 0.6(3) ?
    C19 C20 C21 C22 . . . . 0.0(3) ?
    C20 C21 C22 C23 . . . . -0.4(3) ?
    C19 C18 C23 C22 . . . . 0.3(3) ?
    C3 C18 C23 C22 . . . . 178.76(16) ?
    C21 C22 C23 C18 . . . . 0.2(3) ?
    C25 N3 C24 O2 . . . . -5.1(3) ?
    C25 N3 C24 C4 . . . . 176.44(14) ?
    C3 C4 C24 O2 . . . . 158.95(17) ?
    S1 C4 C24 O2 . . . . -16.1(2) ?
    C3 C4 C24 N3 . . . . -22.5(3) ?
    S1 C4 C24 N3 . . . . 162.48(12) ?
    C24 N3 C25 C30 . . . . -128.99(17) ?
    C24 N3 C25 C26 . . . . 57.6(2) ?
    C30 C25 C26 N4 . . . . -173.44(15) ?
    N3 C25 C26 N4 . . . . -0.3(2) ?
    C30 C25 C26 C27 . . . . 2.1(2) ?
    N3 C25 C26 C27 . . . . 175.29(15) ?
    C25 C26 C27 C28 . . . . -2.8(3) ?
    N4 C26 C27 C28 . . . . 172.85(16) ?
    C26 C27 C28 C29 . . . . 1.5(3) ?
    C27 C28 C29 C30 . . . . 0.5(3) ?
    C26 C25 C30 C29 . . . . -0.2(3) ?
    N3 C25 C30 C29 . . . . -173.68(15) ?
    C28 C29 C30 C25 . . . . -1.2(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
    _geom_hbond_publ_flag
    N1 H1 N4 2_666 0.91 2.43 3.124(2) 134 yes
    N2 H2A O1 . 0.91 2.12 2.841(2) 135 yes
    N2 H2B N5 2_667 0.91 2.43 3.322(2) 165 yes
    N3 H3 N2 2_666 0.90 2.50 3.125(2) 127 yes
    N4 H4A O2 . 0.91 2.08 2.860(2) 143 yes
    N4 H4B O2 2_676 0.91 2.35 3.108(2) 142 yes
    C32 H32A O1 . 0.98 2.55 3.245(2) 128 yes
