##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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.                                        #
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# 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  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2008-09-04
_journal_date_accepted     2008-10-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue     11
_journal_page_first     o2132
_journal_page_last     o2133
_journal_paper_category     QO
_journal_coeditor_code     ZL2138
_publ_contact_author_name     ' M.N. Ponnuswamy '
_publ_contact_author_address
;   Centre of Advanced Study in Crystallography and Biophysics
    University of Madras
    Guindy Campus
    Chennai - 600 025
    India
;
_publ_contact_author_email     'mnpsy2004@yahoo.com'
_publ_contact_author_fax     '+9144 22352494'
_publ_contact_author_phone     '+9144 22300122'
_publ_section_title
;\
4-(Cyclohexylsulfanyl)-1-[(E)-2-(cyclohexylsulfanyl)-1-phenylethenyl]-3-\
phenyl-1H-pyrazole
;
loop_
    _publ_author_name
    _publ_author_address
    'P. Ramesh'
;     Department of Physics
      Presidency College (Autonomous)
      Chennai 600 005
      India
;
    'A. Subbiahpandi'
;     Department of Physics
      Presidency College (Autonomous)
      Chennai 600 005
      India
;
    'Ramaiyan Manikannan'
;
      Department of Organic Chemistry
      School of Chemistry
      Madurai Kamaraj University
      Madurai 625 021
      India
;
    'S. Muthusubramanian'
;
      Department of Organic Chemistry
      School of Chemistry
      Madurai Kamaraj University
      Madurai 625 021
      India
;
    ' M. N. Ponnuswamy'
;
    Centre of Advanced Study in Crystallography and Biophysics
    University of Madras
    Guindy Campus
    Chennai 600 025
    India
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
4-(Cyclohexylsulfanyl)-1-[(E)-2-(cyclohexylsulfanyl)-1-phenylethenyl]-\
3-phenyl-1H-pyrazole
;
_chemical_name_common
;
;
_chemical_formula_moiety     'C29 H34 N2 S2'
_chemical_formula_sum     'C29 H34 N2 S2'
_chemical_formula_iupac     'C29 H34 N2 S2'
_chemical_formula_weight     474.70
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     6.3859(5)
_cell_length_b     19.1596(17)
_cell_length_c     21.337(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2610.7(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2320
_cell_measurement_theta_min     1.43
_cell_measurement_theta_max     30.28
_cell_measurement_temperature     293(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     Colorless
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.21
_exptl_crystal_size_min     0.19
_exptl_crystal_density_diffrn     1.208
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1016
_exptl_absorpt_coefficient_mu     0.223
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2001)'
_exptl_absorpt_correction_T_min     0.936
_exptl_absorpt_correction_T_max     0.965
_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 area-detector'
_diffrn_measurement_method     'ω and φ'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     19948
_diffrn_reflns_av_R_equivalents     0.0313
_diffrn_reflns_av_sigmaI/netI     0.0465
_diffrn_reflns_theta_min     1.43
_diffrn_reflns_theta_max     30.28
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -27
_diffrn_reflns_limit_k_max     27
_diffrn_reflns_limit_l_min     -30
_diffrn_reflns_limit_l_max     21
_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 >
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     7787
_reflns_number_gt     4945
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0948
_refine_ls_R_factor_gt     0.0514
_refine_ls_wR_factor_gt     0.1192
_refine_ls_wR_factor_ref     0.1489
_refine_ls_goodness_of_fit_ref     1.024
_refine_ls_restrained_S_all     1.024
_refine_ls_number_reflns     7787
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0724P)²+0.1893P] 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     0.310
_refine_diff_density_min     -0.172
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 3381 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.01(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'
    '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, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     'SAINT (Bruker, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
                            'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
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 1.40978(12) 0.48628(4) 0.39564(3) 0.0608(2) Uani d . 1 . .
    S S2 0.40247(11) 0.64092(3) 0.23133(3) 0.05671(18) Uani d . 1 . .
    N N1 0.8399(3) 0.61798(10) 0.36277(10) 0.0481(5) Uani d . 1 . .
    N N2 0.8853(3) 0.56795(10) 0.32015(9) 0.0467(4) Uani d . 1 . .
    C C3 0.7544(4) 0.57046(13) 0.27104(12) 0.0490(5) Uani d . 1 . .
    H H3 0.7592 0.5416 0.2360 0.059 Uiso calc R 1 . .
    C C4 0.6130(4) 0.62265(12) 0.28137(11) 0.0480(5) Uani d . 1 . .
    C C5 0.6735(4) 0.65155(12) 0.33978(11) 0.0466(5) Uani d . 1 . .
    C C6 1.0582(4) 0.52201(12) 0.33064(11) 0.0450(5) Uani d . 1 . .
    C C7 1.1971(4) 0.53826(14) 0.37473(12) 0.0532(6) Uani d . 1 . .
    H H7 1.1795 0.5803 0.3959 0.064 Uiso calc R 1 . .
    C C8 1.4367(4) 0.51105(14) 0.47716(13) 0.0548(6) Uani d . 1 . .
    H H8 1.4470 0.5620 0.4798 0.066 Uiso calc R 1 . .
    C C9 1.2542(5) 0.4872(2) 0.51640(15) 0.0790(10) Uani d . 1 . .
    H H9A 1.2377 0.4372 0.5117 0.095 Uiso calc R 1 . .
    H H9B 1.1275 0.5093 0.5011 0.095 Uiso calc R 1 . .
    C C10 1.2808(6) 0.5042(3) 0.58490(18) 0.1023(14) Uani d . 1 . .
    H H10A 1.1638 0.4854 0.6085 0.123 Uiso calc R 1 . .
    H H10B 1.2823 0.5544 0.5906 0.123 Uiso calc R 1 . .
    C C11 1.4836(5) 0.4733(2) 0.60921(17) 0.0874(10) Uani d . 1 . .
    H H11A 1.5042 0.4877 0.6524 0.105 Uiso calc R 1 . .
    H H11B 1.4741 0.4228 0.6084 0.105 Uiso calc R 1 . .
    C C12 1.6674(5) 0.49605(19) 0.57090(18) 0.0821(10) Uani d . 1 . .
    H H12A 1.7925 0.4729 0.5862 0.098 Uiso calc R 1 . .
    H H12B 1.6870 0.5460 0.5758 0.098 Uiso calc R 1 . .
    C C13 1.6387(4) 0.47926(18) 0.50208(15) 0.0691(8) Uani d . 1 . .
    H H13A 1.6350 0.4290 0.4965 0.083 Uiso calc R 1 . .
    H H13B 1.7566 0.4974 0.4785 0.083 Uiso calc R 1 . .
    C C14 1.0638(4) 0.45828(13) 0.29141(11) 0.0477(5) Uani d . 1 . .
    C C15 1.2456(4) 0.44122(15) 0.25948(13) 0.0584(7) Uani d . 1 . .
    H H15 1.3617 0.4705 0.2614 0.070 Uiso calc R 1 . .
    C C16 1.2534(5) 0.38010(18) 0.22451(14) 0.0707(8) Uani d . 1 . .
    H H16 1.3757 0.3683 0.2033 0.085 Uiso calc R 1 . .
    C C17 1.0840(6) 0.33739(16) 0.22097(15) 0.0765(9) Uani d . 1 . .
    H H17 1.0904 0.2965 0.1975 0.092 Uiso calc R 1 . .
    C C18 0.9053(6) 0.35457(15) 0.25173(15) 0.0728(8) Uani d . 1 . .
    H H18 0.7890 0.3255 0.2488 0.087 Uiso calc R 1 . .
    C C19 0.8942(5) 0.41443(14) 0.28721(13) 0.0589(6) Uani d . 1 . .
    H H19 0.7713 0.4252 0.3085 0.071 Uiso calc R 1 . .
    C C20 0.5010(4) 0.71168(13) 0.18284(13) 0.0502(6) Uani d . 1 . .
    H H20 0.5267 0.7524 0.2096 0.060 Uiso calc R 1 . .
    C C21 0.6984(5) 0.69469(18) 0.14829(16) 0.0715(9) Uani d . 1 . .
    H H21A 0.6779 0.6526 0.1238 0.086 Uiso calc R 1 . .
    H H21B 0.8100 0.6860 0.1781 0.086 Uiso calc R 1 . .
    C C22 0.7614(5) 0.7546(2) 0.10494(18) 0.0823(10) Uani d . 1 . .
    H H22A 0.7965 0.7953 0.1299 0.099 Uiso calc R 1 . .
    H H22B 0.8850 0.7413 0.0814 0.099 Uiso calc R 1 . .
    C C23 0.5874(6) 0.7732(2) 0.05995(16) 0.0823(9) Uani d . 1 . .
    H H23A 0.6285 0.8133 0.0351 0.099 Uiso calc R 1 . .
    H H23B 0.5630 0.7344 0.0316 0.099 Uiso calc R 1 . .
    C C24 0.3890(5) 0.78953(16) 0.09496(17) 0.0755(9) Uani d . 1 . .
    H H24A 0.2776 0.7990 0.0653 0.091 Uiso calc R 1 . .
    H H24B 0.4097 0.8310 0.1202 0.091 Uiso calc R 1 . .
    C C25 0.3260(4) 0.72955(15) 0.13670(15) 0.0613(7) Uani d . 1 . .
    H H25A 0.2947 0.6890 0.1112 0.074 Uiso calc R 1 . .
    H H25B 0.2004 0.7419 0.1597 0.074 Uiso calc R 1 . .
    C C26 0.5914(4) 0.71108(11) 0.37568(11) 0.0478(5) Uani d . 1 . .
    C C27 0.3886(5) 0.73724(14) 0.36781(15) 0.0626(7) Uani d . 1 . .
    H H27 0.2979 0.7165 0.3392 0.075 Uiso calc R 1 . .
    C C28 0.3239(5) 0.79383(15) 0.40263(17) 0.0736(9) Uani d . 1 . .
    H H28 0.1905 0.8119 0.3961 0.088 Uiso calc R 1 . .
    C C29 0.4492(6) 0.82374(16) 0.44595(16) 0.0739(9) Uani d . 1 . .
    H H29 0.4020 0.8617 0.4692 0.089 Uiso calc R 1 . .
    C C30 0.6466(6) 0.79767(16) 0.45541(16) 0.0755(9) Uani d . 1 . .
    H H30 0.7335 0.8175 0.4855 0.091 Uiso calc R 1 . .
    C C31 0.7160(5) 0.74201(14) 0.42013(14) 0.0625(7) Uani d . 1 . .
    H H31 0.8506 0.7250 0.4266 0.075 Uiso calc R 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 C7 . 1.742(2) ?
    S1 C8 . 1.811(3) ?
    S2 C4 . 1.752(2) ?
    S2 C20 . 1.818(3) ?
    N1 C5 . 1.335(3) ?
    N1 N2 . 1.353(3) ?
    N2 C3 . 1.341(3) ?
    N2 C6 . 1.429(3) ?
    C3 C4 . 1.365(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.417(3) ?
    C5 C26 . 1.471(3) ?
    C6 C7 . 1.330(3) ?
    C6 C14 . 1.481(3) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.506(4) ?
    C8 C13 . 1.522(4) ?
    C8 H8 . 0.9800 ?
    C9 C10 . 1.507(5) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 C11 . 1.515(5) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 C12 . 1.495(5) ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 C13 . 1.514(5) ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 C19 . 1.374(4) ?
    C14 C15 . 1.385(3) ?
    C15 C16 . 1.390(4) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.359(5) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.357(5) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.376(4) ?
    C18 H18 . 0.9300 ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.496(4) ?
    C20 C25 . 1.528(3) ?
    C20 H20 . 0.9800 ?
    C21 C22 . 1.529(4) ?
    C21 H21A . 0.9700 ?
    C21 H21B . 0.9700 ?
    C22 C23 . 1.511(4) ?
    C22 H22A . 0.9700 ?
    C22 H22B . 0.9700 ?
    C23 C24 . 1.504(5) ?
    C23 H23A . 0.9700 ?
    C23 H23B . 0.9700 ?
    C24 C25 . 1.508(4) ?
    C24 H24A . 0.9700 ?
    C24 H24B . 0.9700 ?
    C25 H25A . 0.9700 ?
    C25 H25B . 0.9700 ?
    C26 C31 . 1.373(4) ?
    C26 C27 . 1.399(4) ?
    C27 C28 . 1.378(4) ?
    C27 H27 . 0.9300 ?
    C28 C29 . 1.350(5) ?
    C28 H28 . 0.9300 ?
    C29 C30 . 1.371(5) ?
    C29 H29 . 0.9300 ?
    C30 C31 . 1.379(4) ?
    C30 H30 . 0.9300 ?
    C31 H31 . 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
    C7 S1 C8 . . 99.80(12) ?
    C4 S2 C20 . . 103.31(11) ?
    C5 N1 N2 . . 105.4(2) ?
    C3 N2 N1 . . 111.50(19) ?
    C3 N2 C6 . . 128.7(2) ?
    N1 N2 C6 . . 119.76(19) ?
    N2 C3 C4 . . 108.2(2) ?
    N2 C3 H3 . . 125.9 ?
    C4 C3 H3 . . 125.9 ?
    C3 C4 C5 . . 104.3(2) ?
    C3 C4 S2 . . 123.7(2) ?
    C5 C4 S2 . . 131.83(19) ?
    N1 C5 C4 . . 110.6(2) ?
    N1 C5 C26 . . 117.8(2) ?
    C4 C5 C26 . . 131.6(2) ?
    C7 C6 N2 . . 118.8(2) ?
    C7 C6 C14 . . 125.2(2) ?
    N2 C6 C14 . . 116.0(2) ?
    C6 C7 S1 . . 124.6(2) ?
    C6 C7 H7 . . 117.7 ?
    S1 C7 H7 . . 117.7 ?
    C9 C8 C13 . . 109.9(2) ?
    C9 C8 S1 . . 112.4(2) ?
    C13 C8 S1 . . 108.1(2) ?
    C9 C8 H8 . . 108.8 ?
    C13 C8 H8 . . 108.8 ?
    S1 C8 H8 . . 108.8 ?
    C8 C9 C10 . . 112.8(3) ?
    C8 C9 H9A . . 109.0 ?
    C10 C9 H9A . . 109.0 ?
    C8 C9 H9B . . 109.0 ?
    C10 C9 H9B . . 109.0 ?
    H9A C9 H9B . . 107.8 ?
    C9 C10 C11 . . 110.1(3) ?
    C9 C10 H10A . . 109.6 ?
    C11 C10 H10A . . 109.6 ?
    C9 C10 H10B . . 109.6 ?
    C11 C10 H10B . . 109.6 ?
    H10A C10 H10B . . 108.1 ?
    C12 C11 C10 . . 111.7(3) ?
    C12 C11 H11A . . 109.3 ?
    C10 C11 H11A . . 109.3 ?
    C12 C11 H11B . . 109.3 ?
    C10 C11 H11B . . 109.3 ?
    H11A C11 H11B . . 107.9 ?
    C11 C12 C13 . . 111.9(3) ?
    C11 C12 H12A . . 109.2 ?
    C13 C12 H12A . . 109.2 ?
    C11 C12 H12B . . 109.2 ?
    C13 C12 H12B . . 109.2 ?
    H12A C12 H12B . . 107.9 ?
    C12 C13 C8 . . 110.9(3) ?
    C12 C13 H13A . . 109.5 ?
    C8 C13 H13A . . 109.5 ?
    C12 C13 H13B . . 109.5 ?
    C8 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 108.1 ?
    C19 C14 C15 . . 119.0(2) ?
    C19 C14 C6 . . 121.5(2) ?
    C15 C14 C6 . . 119.5(2) ?
    C14 C15 C16 . . 119.5(3) ?
    C14 C15 H15 . . 120.2 ?
    C16 C15 H15 . . 120.2 ?
    C17 C16 C15 . . 120.6(3) ?
    C17 C16 H16 . . 119.7 ?
    C15 C16 H16 . . 119.7 ?
    C18 C17 C16 . . 119.8(3) ?
    C18 C17 H17 . . 120.1 ?
    C16 C17 H17 . . 120.1 ?
    C17 C18 C19 . . 120.8(3) ?
    C17 C18 H18 . . 119.6 ?
    C19 C18 H18 . . 119.6 ?
    C14 C19 C18 . . 120.3(3) ?
    C14 C19 H19 . . 119.8 ?
    C18 C19 H19 . . 119.8 ?
    C21 C20 C25 . . 110.3(2) ?
    C21 C20 S2 . . 114.20(19) ?
    C25 C20 S2 . . 106.29(18) ?
    C21 C20 H20 . . 108.6 ?
    C25 C20 H20 . . 108.6 ?
    S2 C20 H20 . . 108.6 ?
    C20 C21 C22 . . 110.9(3) ?
    C20 C21 H21A . . 109.5 ?
    C22 C21 H21A . . 109.5 ?
    C20 C21 H21B . . 109.5 ?
    C22 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 108.0 ?
    C23 C22 C21 . . 111.6(3) ?
    C23 C22 H22A . . 109.3 ?
    C21 C22 H22A . . 109.3 ?
    C23 C22 H22B . . 109.3 ?
    C21 C22 H22B . . 109.3 ?
    H22A C22 H22B . . 108.0 ?
    C24 C23 C22 . . 110.7(3) ?
    C24 C23 H23A . . 109.5 ?
    C22 C23 H23A . . 109.5 ?
    C24 C23 H23B . . 109.5 ?
    C22 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 108.1 ?
    C23 C24 C25 . . 111.0(3) ?
    C23 C24 H24A . . 109.4 ?
    C25 C24 H24A . . 109.4 ?
    C23 C24 H24B . . 109.4 ?
    C25 C24 H24B . . 109.4 ?
    H24A C24 H24B . . 108.0 ?
    C24 C25 C20 . . 110.9(2) ?
    C24 C25 H25A . . 109.5 ?
    C20 C25 H25A . . 109.5 ?
    C24 C25 H25B . . 109.5 ?
    C20 C25 H25B . . 109.5 ?
    H25A C25 H25B . . 108.1 ?
    C31 C26 C27 . . 117.7(2) ?
    C31 C26 C5 . . 119.2(2) ?
    C27 C26 C5 . . 123.1(2) ?
    C28 C27 C26 . . 119.7(3) ?
    C28 C27 H27 . . 120.2 ?
    C26 C27 H27 . . 120.2 ?
    C29 C28 C27 . . 121.7(3) ?
    C29 C28 H28 . . 119.1 ?
    C27 C28 H28 . . 119.1 ?
    C28 C29 C30 . . 119.4(3) ?
    C28 C29 H29 . . 120.3 ?
    C30 C29 H29 . . 120.3 ?
    C29 C30 C31 . . 119.8(3) ?
    C29 C30 H30 . . 120.1 ?
    C31 C30 H30 . . 120.1 ?
    C26 C31 C30 . . 121.7(3) ?
    C26 C31 H31 . . 119.2 ?
    C30 C31 H31 . . 119.2 ?
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
    C5 N1 N2 C3 . . . . 1.2(3) ?
    C5 N1 N2 C6 . . . . 179.9(2) ?
    N1 N2 C3 C4 . . . . -1.5(3) ?
    C6 N2 C3 C4 . . . . 179.9(2) ?
    N2 C3 C4 C5 . . . . 1.1(3) ?
    N2 C3 C4 S2 . . . . -175.90(18) ?
    C20 S2 C4 C3 . . . . -96.9(2) ?
    C20 S2 C4 C5 . . . . 86.9(3) ?
    N2 N1 C5 C4 . . . . -0.4(3) ?
    N2 N1 C5 C26 . . . . -178.1(2) ?
    C3 C4 C5 N1 . . . . -0.5(3) ?
    S2 C4 C5 N1 . . . . 176.23(19) ?
    C3 C4 C5 C26 . . . . 176.9(3) ?
    S2 C4 C5 C26 . . . . -6.4(4) ?
    C3 N2 C6 C7 . . . . 164.4(2) ?
    N1 N2 C6 C7 . . . . -14.1(3) ?
    C3 N2 C6 C14 . . . . -16.9(3) ?
    N1 N2 C6 C14 . . . . 164.5(2) ?
    N2 C6 C7 S1 . . . . 177.14(18) ?
    C14 C6 C7 S1 . . . . -1.4(4) ?
    C8 S1 C7 C6 . . . . -150.7(2) ?
    C7 S1 C8 C9 . . . . 67.3(2) ?
    C7 S1 C8 C13 . . . . -171.3(2) ?
    C13 C8 C9 C10 . . . . 56.4(4) ?
    S1 C8 C9 C10 . . . . 176.9(3) ?
    C8 C9 C10 C11 . . . . -55.9(5) ?
    C9 C10 C11 C12 . . . . 54.5(5) ?
    C10 C11 C12 C13 . . . . -55.3(4) ?
    C11 C12 C13 C8 . . . . 55.5(4) ?
    C9 C8 C13 C12 . . . . -55.1(3) ?
    S1 C8 C13 C12 . . . . -178.1(2) ?
    C7 C6 C14 C19 . . . . 126.5(3) ?
    N2 C6 C14 C19 . . . . -52.1(3) ?
    C7 C6 C14 C15 . . . . -51.7(4) ?
    N2 C6 C14 C15 . . . . 129.7(2) ?
    C19 C14 C15 C16 . . . . -0.6(4) ?
    C6 C14 C15 C16 . . . . 177.7(2) ?
    C14 C15 C16 C17 . . . . 0.6(4) ?
    C15 C16 C17 C18 . . . . 0.1(5) ?
    C16 C17 C18 C19 . . . . -0.8(5) ?
    C15 C14 C19 C18 . . . . -0.1(4) ?
    C6 C14 C19 C18 . . . . -178.3(3) ?
    C17 C18 C19 C14 . . . . 0.8(5) ?
    C4 S2 C20 C21 . . . . 57.0(2) ?
    C4 S2 C20 C25 . . . . 178.85(19) ?
    C25 C20 C21 C22 . . . . 56.0(4) ?
    S2 C20 C21 C22 . . . . 175.7(2) ?
    C20 C21 C22 C23 . . . . -55.8(4) ?
    C21 C22 C23 C24 . . . . 55.3(4) ?
    C22 C23 C24 C25 . . . . -56.3(4) ?
    C23 C24 C25 C20 . . . . 57.3(4) ?
    C21 C20 C25 C24 . . . . -57.3(3) ?
    S2 C20 C25 C24 . . . . 178.4(2) ?
    N1 C5 C26 C31 . . . . 18.0(3) ?
    C4 C5 C26 C31 . . . . -159.2(3) ?
    N1 C5 C26 C27 . . . . -160.5(2) ?
    C4 C5 C26 C27 . . . . 22.3(4) ?
    C31 C26 C27 C28 . . . . 2.3(4) ?
    C5 C26 C27 C28 . . . . -179.1(3) ?
    C26 C27 C28 C29 . . . . -2.1(5) ?
    C27 C28 C29 C30 . . . . 0.5(5) ?
    C28 C29 C30 C31 . . . . 0.9(5) ?
    C27 C26 C31 C30 . . . . -1.0(4) ?
    C5 C26 C31 C30 . . . . -179.6(3) ?
    C29 C30 C31 C26 . . . . -0.6(5) ?
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
    C7 H7 N1 1 0.93 2.40 2.760(4) 103
    C27 H27 S2 1 0.93 2.80 3.450(4) 128
    C31 H31 N1 1 0.93 2.46 2.786(4) 101
