#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/30/2203042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203042
loop_
_publ_author_name
'Ocak, Nazan'
'Çoruh, Ufuk'
'Akdemir, Nesuhi'
'Kantar, Cihan'
'Aǧar, Erbil'
'Erdönmez, Ahmet'
_publ_section_title
;
 4,5-Bis(4-methylphenylsulfanyl)phthalonitrile
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o33
_journal_page_last               o34
_journal_paper_doi               10.1107/S1600536803026710
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C22 H16 N2 S2'
_chemical_formula_moiety         'C22 H16 N2 S2'
_chemical_formula_sum            'C22 H16 N2 S2'
_chemical_formula_weight         372.49
_chemical_name_systematic
;
4,5-Bis(4-methylphenylsulfanyl)phthalonitrile
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 119.093(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   27.347(3)
_cell_length_b                   15.4675(10)
_cell_length_c                   15.5745(17)
_cell_measurement_reflns_used    7445
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      1.6
_cell_volume                     5756.7(10)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1997) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.1249
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20063
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        'not measurement'
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_correction_T_min  0.9167
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.733
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.733
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0153P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                2308
_reflns_number_total             5661
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6387.cif
_cod_data_source_block           I
_cod_original_cell_volume        5756.7(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203042
_cod_database_fobs_code          2203042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_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_type_symbol
N3 0.08145(9) 0.22183(16) 0.81204(18) 0.0670(7) Uani d . 1 N
C23 0.05875(11) 0.15712(19) 0.79518(19) 0.0493(7) Uani d . 1 C
S1 0.25002(3) 0.30062(5) 1.22057(5) 0.0673(2) Uani d . 1 S
S2 0.12872(3) 0.33637(5) 1.06434(6) 0.0691(2) Uani d . 1 S
S3 0.06256(4) -0.18077(5) 0.79523(6) 0.0852(3) Uani d . 1 S
C5 0.18203(10) 0.35457(16) 1.03346(18) 0.0434(7) Uani d . 1 C
C4 0.17093(10) 0.38353(15) 0.94176(19) 0.0477(7) Uani d . 1 C
H4 0.1341 0.3942 0.8941 0.057 Uiso calc R 1 H
C8 0.26875(10) 0.37842(15) 0.99033(19) 0.0415(6) Uani d . 1 C
C3 0.21357(11) 0.39699(15) 0.91958(18) 0.0431(6) Uani d . 1 C
C9 0.32236(10) 0.3219(2) 1.29693(17) 0.0470(7) Uani d . 1 C
C6 0.23728(10) 0.33732(15) 1.10482(16) 0.0418(6) Uani d . 1 C
C25 0.05779(11) -0.00157(17) 0.79429(18) 0.0527(7) Uani d . 1 C
H25 0.0966 -0.0013 0.8241 0.063 Uiso calc R 1 H
C12 0.43509(11) 0.3532(2) 1.42672(19) 0.0573(8) Uani d . 1 C
C24 0.02914(9) 0.07593(16) 0.77252(18) 0.0445(6) Uani d . 1 C
C7 0.27981(10) 0.34792(15) 1.08125(18) 0.0472(7) Uani d . 1 C
H7 0.3164 0.3342 1.1276 0.057 Uiso calc R 1 H
C1 0.31370(11) 0.39155(17) 0.96823(19) 0.0528(8) Uani d . 1 C
C28 0.16218(13) -0.14520(18) 0.9566(2) 0.0681(9) Uani d . 1 C
H28 0.1424 -0.1480 0.9910 0.082 Uiso calc R 1 H
C14 0.35866(12) 0.25430(18) 1.34184(19) 0.0538(7) Uani d . 1 C
H14 0.3457 0.1976 1.3289 0.065 Uiso calc R 1 H
C27 0.13467(11) -0.15411(17) 0.8570(2) 0.0577(7) Uani d . 1 C
C19 -0.01318(12) 0.5129(2) 0.8556(2) 0.0557(8) Uani d . 1 C
C20 -0.01626(11) 0.4254(2) 0.8436(2) 0.0619(8) Uani d . 1 C
H20 -0.0484 0.4015 0.7924 0.074 Uiso calc R 1 H
C18 0.03449(14) 0.54625(18) 0.9335(2) 0.0594(8) Uani d . 1 C
H18 0.0379 0.6057 0.9436 0.071 Uiso calc R 1 H
C13 0.41418(12) 0.2708(2) 1.4059(2) 0.0612(8) Uani d . 1 C
H13 0.4383 0.2246 1.4361 0.073 Uiso calc R 1 H
N2 0.19269(10) 0.45843(16) 0.75162(18) 0.0766(8) Uani d . 1 N
C16 0.07413(10) 0.40498(19) 0.98176(19) 0.0457(7) Uani d . 1 C
C17 0.07760(11) 0.4923(2) 0.9971(2) 0.0585(8) Uani d . 1 C
H17 0.1090 0.5158 1.0504 0.070 Uiso calc R 1 H
C11 0.39800(13) 0.42032(19) 1.3807(2) 0.0638(8) Uani d . 1 C
H11 0.4112 0.4769 1.3930 0.077 Uiso calc R 1 H
C2 0.20175(11) 0.43074(17) 0.8256(2) 0.0510(7) Uani d . 1 C
C26 0.02962(10) -0.07960(17) 0.77242(19) 0.0545(7) Uani d . 1 C
N1 0.34896(11) 0.40161(16) 0.95095(19) 0.0826(8) Uani d . 1 N
C10 0.34211(12) 0.40571(19) 1.3172(2) 0.0581(8) Uani d . 1 C
H10 0.3178 0.4520 1.2881 0.070 Uiso calc R 1 H
C21 0.02649(12) 0.37119(18) 0.9045(2) 0.0558(8) Uani d . 1 C
H21 0.0232 0.3118 0.8935 0.067 Uiso calc R 1 H
C32 0.16432(17) -0.1489(2) 0.8067(2) 0.0865(10) Uani d . 1 C
H32 0.1462 -0.1549 0.7387 0.104 Uiso calc R 1 H
C31 0.22104(19) -0.1346(2) 0.8581(3) 0.0943(12) Uani d . 1 C
H31 0.2407 -0.1297 0.8235 0.113 Uiso calc R 1 H
C29 0.21921(13) -0.13203(18) 1.0065(2) 0.0706(9) Uani d . 1 C
H29 0.2374 -0.1262 1.0745 0.085 Uiso calc R 1 H
C30 0.24958(14) -0.12737(17) 0.9581(3) 0.0717(9) Uani d . 1 C
C22 -0.05986(12) 0.5717(2) 0.7863(2) 0.0859(10) Uani d . 1 C
H22A -0.0541 0.6286 0.8141 0.129 Uiso calc PR 0.50 H
H22B -0.0950 0.5495 0.7762 0.129 Uiso calc PR 0.50 H
H22C -0.0601 0.5743 0.7245 0.129 Uiso calc PR 0.50 H
H22D -0.0854 0.5396 0.7291 0.129 Uiso calc PR 0.50 H
H22E -0.0445 0.6188 0.7670 0.129 Uiso calc PR 0.50 H
H22F -0.0794 0.5939 0.8187 0.129 Uiso calc PR 0.50 H
C15 0.49632(12) 0.3696(2) 1.4969(2) 0.0973(11) Uani d . 1 C
H15A 0.5008 0.4262 1.5250 0.146 Uiso calc PR 0.50 H
H15B 0.5171 0.3660 1.4620 0.146 Uiso calc PR 0.50 H
H15C 0.5100 0.3271 1.5483 0.146 Uiso calc PR 0.50 H
H15D 0.5178 0.3200 1.4985 0.146 Uiso calc PR 0.50 H
H15E 0.5015 0.3802 1.5615 0.146 Uiso calc PR 0.50 H
H15F 0.5086 0.4191 1.4753 0.146 Uiso calc PR 0.50 H
C33 0.31242(13) -0.1167(2) 1.0136(3) 0.1222(15) Uani d . 1 C
H33A 0.3272 -0.1244 0.9694 0.183 Uiso calc PR 0.50 H
H33B 0.3284 -0.1591 1.0651 0.183 Uiso calc PR 0.50 H
H33C 0.3216 -0.0598 1.0418 0.183 Uiso calc PR 0.50 H
H33D 0.3243 -0.1045 1.0814 0.183 Uiso calc PR 0.50 H
H33E 0.3230 -0.0698 0.9858 0.183 Uiso calc PR 0.50 H
H33F 0.3299 -0.1691 1.0091 0.183 Uiso calc PR 0.50 H
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'
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
N3 C23 C24 . . 179.0(3) ?
C6 S1 C9 . . 103.18(11) ?
C5 S2 C16 . . 102.86(12) ?
C26 S3 C27 . . 103.23(13) ?
C4 C5 C6 . . 119.5(2) ?
C4 C5 S2 . . 122.5(2) yes
C6 C5 S2 . . 117.97(18) yes
C5 C4 C3 . . 121.2(2) ?
C5 C4 H4 . . 119.4 ?
C3 C4 H4 . . 119.4 ?
C7 C8 C3 . . 119.5(2) ?
C7 C8 C1 . . 120.4(2) ?
C3 C8 C1 . . 120.1(2) ?
C4 C3 C8 . . 119.3(2) ?
C4 C3 C2 . . 120.7(2) ?
C8 C3 C2 . . 120.0(2) ?
C14 C9 C10 . . 119.5(2) ?
C14 C9 S1 . . 119.5(2) ?
C10 C9 S1 . . 120.8(2) ?
C7 C6 C5 . . 119.1(2) ?
C7 C6 S1 . . 122.40(19) yes
C5 C6 S1 . . 118.43(17) yes
C24 C25 C26 . . 121.0(2) ?
C24 C25 H25 . . 119.5 ?
C26 C25 H25 . . 119.5 ?
C13 C12 C11 . . 117.3(3) ?
C13 C12 C15 . . 121.1(3) ?
C11 C12 C15 . . 121.6(3) ?
C25 C24 C24 . 2_556 119.78(14) ?
C25 C24 C23 . . 120.8(2) ?
C24 C24 C23 2_556 . 119.44(13) ?
C8 C7 C6 . . 121.2(2) ?
C8 C7 H7 . . 119.4 ?
C6 C7 H7 . . 119.4 ?
N1 C1 C8 . . 179.8(3) ?
C27 C28 C29 . . 120.3(3) ?
C27 C28 H28 . . 119.9 ?
C29 C28 H28 . . 119.9 ?
C13 C14 C9 . . 119.7(3) ?
C13 C14 H14 . . 120.1 ?
C9 C14 H14 . . 120.1 ?
C28 C27 C32 . . 119.3(3) ?
C28 C27 S3 . . 119.7(2) ?
C32 C27 S3 . . 120.8(3) ?
C20 C19 C18 . . 117.5(3) ?
C20 C19 C22 . . 121.7(3) ?
C18 C19 C22 . . 120.8(3) ?
C19 C20 C21 . . 122.4(3) ?
C19 C20 H20 . . 118.8 ?
C21 C20 H20 . . 118.8 ?
C19 C18 C17 . . 121.0(3) ?
C19 C18 H18 . . 119.5 ?
C17 C18 H18 . . 119.5 ?
C12 C13 C14 . . 122.1(3) ?
C12 C13 H13 . . 119.0 ?
C14 C13 H13 . . 119.0 ?
C17 C16 C21 . . 118.9(3) ?
C17 C16 S2 . . 120.2(2) ?
C21 C16 S2 . . 120.8(2) ?
C16 C17 C18 . . 120.4(3) ?
C16 C17 H17 . . 119.8 ?
C18 C17 H17 . . 119.8 ?
C10 C11 C12 . . 121.8(3) ?
C10 C11 H11 . . 119.1 ?
C12 C11 H11 . . 119.1 ?
N2 C2 C3 . . 179.2(3) ?
C25 C26 C26 . 2_556 119.18(14) ?
C25 C26 S3 . . 124.00(19) ?
C26 C26 S3 2_556 . 116.81(9) ?
C11 C10 C9 . . 119.5(3) ?
C11 C10 H10 . . 120.2 ?
C9 C10 H10 . . 120.2 ?
C20 C21 C16 . . 119.8(3) ?
C20 C21 H21 . . 120.1 ?
C16 C21 H21 . . 120.1 ?
C31 C32 C27 . . 119.2(3) ?
C31 C32 H32 . . 120.4 ?
C27 C32 H32 . . 120.4 ?
C30 C31 C32 . . 122.3(3) ?
C30 C31 H31 . . 118.8 ?
C32 C31 H31 . . 118.8 ?
C30 C29 C28 . . 121.4(3) ?
C30 C29 H29 . . 119.3 ?
C28 C29 H29 . . 119.3 ?
C31 C30 C29 . . 117.4(3) ?
C31 C30 C33 . . 121.5(3) ?
C29 C30 C33 . . 121.1(4) ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C19 C22 H22D . . 109.5 ?
H22A C22 H22D . . 141.1 ?
H22B C22 H22D . . 56.3 ?
H22C C22 H22D . . 56.3 ?
C19 C22 H22E . . 109.5 ?
H22A C22 H22E . . 56.3 ?
H22B C22 H22E . . 141.1 ?
H22C C22 H22E . . 56.3 ?
H22D C22 H22E . . 109.5 ?
C19 C22 H22F . . 109.5 ?
H22A C22 H22F . . 56.3 ?
H22B C22 H22F . . 56.3 ?
H22C C22 H22F . . 141.1 ?
H22D C22 H22F . . 109.5 ?
H22E C22 H22F . . 109.5 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C12 C15 H15D . . 109.5 ?
H15A C15 H15D . . 141.1 ?
H15B C15 H15D . . 56.3 ?
H15C C15 H15D . . 56.3 ?
C12 C15 H15E . . 109.5 ?
H15A C15 H15E . . 56.3 ?
H15B C15 H15E . . 141.1 ?
H15C C15 H15E . . 56.3 ?
H15D C15 H15E . . 109.5 ?
C12 C15 H15F . . 109.5 ?
H15A C15 H15F . . 56.3 ?
H15B C15 H15F . . 56.3 ?
H15C C15 H15F . . 141.1 ?
H15D C15 H15F . . 109.5 ?
H15E C15 H15F . . 109.5 ?
C30 C33 H33A . . 109.5 ?
C30 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C30 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C30 C33 H33D . . 109.5 ?
H33A C33 H33D . . 141.1 ?
H33B C33 H33D . . 56.3 ?
H33C C33 H33D . . 56.3 ?
C30 C33 H33E . . 109.5 ?
H33A C33 H33E . . 56.3 ?
H33B C33 H33E . . 141.1 ?
H33C C33 H33E . . 56.3 ?
H33D C33 H33E . . 109.5 ?
C30 C33 H33F . . 109.5 ?
H33A C33 H33F . . 56.3 ?
H33B C33 H33F . . 56.3 ?
H33C C33 H33F . . 141.1 ?
H33D C33 H33F . . 109.5 ?
H33E C33 H33F . . 109.5 ?
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
N3 C23 . 1.139(3) ?
C23 C24 . 1.442(3) ?
S1 C6 . 1.756(2) yes
S1 C9 . 1.774(3) yes
S2 C5 . 1.766(2) yes
S2 C16 . 1.773(3) yes
S3 C26 . 1.754(2) ?
S3 C27 . 1.772(3) ?
C5 C4 . 1.382(3) ?
C5 C6 . 1.399(3) ?
C4 C3 . 1.383(3) ?
C4 H4 . 0.9300 ?
C8 C7 . 1.379(3) ?
C8 C3 . 1.399(3) ?
C8 C1 . 1.443(3) ?
C3 C2 . 1.435(3) ?
C9 C14 . 1.376(3) ?
C9 C10 . 1.380(3) ?
C6 C7 . 1.389(3) ?
C25 C24 . 1.381(3) ?
C25 C26 . 1.382(3) ?
C25 H25 . 0.9300 ?
C12 C13 . 1.369(3) ?
C12 C11 . 1.384(3) ?
C12 C15 . 1.511(4) ?
C24 C24 2_556 1.394(4) ?
C7 H7 . 0.9300 ?
C1 N1 . 1.131(3) yes
C28 C27 . 1.362(3) ?
C28 C29 . 1.378(4) ?
C28 H28 . 0.9300 ?
C14 C13 . 1.376(3) ?
C14 H14 . 0.9300 ?
C27 C32 . 1.377(4) ?
C19 C20 . 1.363(3) ?
C19 C18 . 1.378(3) ?
C19 C22 . 1.510(3) ?
C20 C21 . 1.375(3) ?
C20 H20 . 0.9300 ?
C18 C17 . 1.389(3) ?
C18 H18 . 0.9300 ?
C13 H13 . 0.9300 ?
N2 C2 . 1.138(3) yes
C16 C17 . 1.367(3) ?
C16 C21 . 1.376(3) ?
C17 H17 . 0.9300 ?
C11 C10 . 1.377(3) ?
C11 H11 . 0.9300 ?
C26 C26 2_556 1.418(5) ?
C10 H10 . 0.9300 ?
C21 H21 . 0.9300 ?
C32 C31 . 1.374(4) ?
C32 H32 . 0.9300 ?
C31 C30 . 1.366(4) ?
C31 H31 . 0.9300 ?
C29 C30 . 1.369(4) ?
C29 H29 . 0.9300 ?
C30 C33 . 1.511(4) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C22 H22D . 0.9600 ?
C22 H22E . 0.9600 ?
C22 H22F . 0.9600 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C15 H15D . 0.9600 ?
C15 H15E . 0.9600 ?
C15 H15F . 0.9600 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
C33 H33D . 0.9600 ?
C33 H33E . 0.9600 ?
C33 H33F . 0.9600 ?
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 N3 7_557 0.93 2.62 3.491(3) 156
C28 H28 Cg2 7_556 0.93 2.63 3.519(4) 161
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_4
_geom_torsion
C16 S2 C5 C4 . -24.6(2)
C16 S2 C5 C6 . 156.5(2)
C6 C5 C4 C3 . -0.9(4)
S2 C5 C4 C3 . -179.82(19)
C5 C4 C3 C8 . 2.0(4)
C5 C4 C3 C2 . -177.2(2)
C7 C8 C3 C4 . -0.7(4)
C1 C8 C3 C4 . 179.6(2)
C7 C8 C3 C2 . 178.5(2)
C1 C8 C3 C2 . -1.2(4)
C6 S1 C9 C14 . -117.35(19)
C6 S1 C9 C10 . 67.1(2)
C4 C5 C6 C7 . -1.4(4)
S2 C5 C6 C7 . 177.56(19)
C4 C5 C6 S1 . 180.00(18)
S2 C5 C6 S1 . -1.1(3)
C9 S1 C6 C7 . 20.3(2)
C9 S1 C6 C5 . -161.1(2)
C26 C25 C24 C24 2_556 -0.2(4)
C26 C25 C24 C23 . -179.8(2)
C3 C8 C7 C6 . -1.6(4)
C1 C8 C7 C6 . 178.1(2)
C5 C6 C7 C8 . 2.7(4)
S1 C6 C7 C8 . -178.76(19)
C10 C9 C14 C13 . -0.3(4)
S1 C9 C14 C13 . -175.95(19)
C29 C28 C27 C32 . -0.7(5)
C29 C28 C27 S3 . 174.3(2)
C26 S3 C27 C28 . 88.1(3)
C26 S3 C27 C32 . -97.0(3)
C18 C19 C20 C21 . -1.5(4)
C22 C19 C20 C21 . 178.3(2)
C20 C19 C18 C17 . 0.0(4)
C22 C19 C18 C17 . -179.7(2)
C11 C12 C13 C14 . 0.2(4)
C15 C12 C13 C14 . -179.6(2)
C9 C14 C13 C12 . -0.3(4)
C5 S2 C16 C17 . -75.0(2)
C5 S2 C16 C21 . 108.4(2)
C21 C16 C17 C18 . -2.3(4)
S2 C16 C17 C18 . -178.92(19)
C19 C18 C17 C16 . 1.9(4)
C13 C12 C11 C10 . 0.6(4)
C15 C12 C11 C10 . -179.6(2)
C24 C25 C26 C26 2_556 -0.5(4)
C24 C25 C26 S3 . 178.7(2)
C27 S3 C26 C25 . 4.3(3)
C27 S3 C26 C26 2_556 -176.6(3)
C12 C11 C10 C9 . -1.2(4)
C14 C9 C10 C11 . 1.1(4)
S1 C9 C10 C11 . 176.65(19)
C19 C20 C21 C16 . 1.1(4)
C17 C16 C21 C20 . 0.8(4)
S2 C16 C21 C20 . 177.48(19)
C28 C27 C32 C31 . -0.1(5)
S3 C27 C32 C31 . -175.0(3)
C27 C32 C31 C30 . 1.5(5)
C27 C28 C29 C30 . 0.1(5)
C32 C31 C30 C29 . -2.1(5)
C32 C31 C30 C33 . 176.5(3)
C28 C29 C30 C31 . 1.2(5)
C28 C29 C30 C33 . -177.4(3)
